format-version: 1.2
date: 03:05:2010 06:47
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 68
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: molecular structure
def: "A description of the molecular entity or part thereof based on its composition and/or the connectivity between its constituent atoms." []

[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" EXACT [IUPAC:]
synonym: "molekulare Entitaet" EXACT [ChEBI:]
synonym: "entite moleculaire" EXACT [IUPAC:]
synonym: "entidad molecular" EXACT [IUPAC:]
synonym: "molecular entity" EXACT IUPAC_NAME [IUPAC:]
synonym: "molecular entities" EXACT [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" EXACT [ChEBI:]
synonym: "ions" EXACT [ChEBI:]
synonym: "Ion" EXACT [ChEBI:]
synonym: "ion" EXACT [ChEBI:]
synonym: "Ionen" EXACT [ChEBI:]
is_a: CHEBI:23367

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

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

[Term]
id: CHEBI:33429
name: monoatomic monoanion
synonym: "monoatomic monoanions" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Al(-)" EXACT [IUPAC:]
synonym: "aluminide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBLSYFIUPXRQRY-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:22325-47-9 "CAS Registry Number"
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-)" EXACT [ChEBI:]
synonym: "halogen anion" EXACT [ChEBI:]
synonym: "halides" RELATED [ChEBI:]
synonym: "halide anions" EXACT [ChEBI:]
synonym: "halide" RELATED [UniProt:]
synonym: "Halide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00462 "KEGG COMPOUND"
is_a: CHEBI:33429

[Term]
id: CHEBI:17051
name: fluoride
alt_id: CHEBI:49593
alt_id: CHEBI:14271
alt_id: CHEBI:408051
alt_id: CHEBI:5113
def: "A monoatomic fluorine that has formula F." []
synonym: "fluoride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluorine anion" EXACT [NIST Chemistry WebBook:]
synonym: "fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F(-)" EXACT [IUPAC:]
synonym: "FLUORIDE ION" EXACT [MSDchem:]
synonym: "fluoride" EXACT [UniProt:]
synonym: "Fluoride" EXACT [KEGG COMPOUND:]
synonym: "F-" EXACT [KEGG COMPOUND:]
synonym: "F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[F-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FH/h1H/p-1/fF/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRHYYFGTRYWZRS-SBGXAHRHCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:14905 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:16984-48-8 "CAS Registry Number"
xref: ChemIDplus:16984-48-8 "CAS Registry Number"
xref: MSDchem:F "MSDchem"
xref: KEGG COMPOUND:C00742 "KEGG COMPOUND"
is_a: CHEBI:16042
is_a: CHEBI:36895
relationship: is_conjugate_base_of CHEBI:29228

[Term]
id: CHEBI:24060
name: fluoride salt
synonym: "fluorides" EXACT [ChEBI:]
synonym: "fluoride salts" EXACT [ChEBI:]
is_a: CHEBI:33958
is_a: CHEBI:24062
relationship: has_part CHEBI:17051

[Term]
id: CHEBI:28741
name: sodium fluoride
alt_id: CHEBI:26713
alt_id: CHEBI:9178
alt_id: CHEBI:526045
def: "A metal fluoride salt with a Na(+) counterion." []
synonym: "sodium fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaF" EXACT [IUPAC:]
synonym: "Sodium fluoride" EXACT [KEGG COMPOUND:]
synonym: "FNa" RELATED FORMULA [ChEBI:]
synonym: "Na.F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[F-].[Na+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FH.Na/h1H;/q;+1/p-1/fF.Na/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUZPDOWCWNUUKD-LMRIFGCZCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7681-49-4 "CAS Registry Number"
xref: KEGG COMPOUND:7681-49-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08142 "KEGG COMPOUND"
is_a: CHEBI:24060
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:32129
name: diamminesilver(1+) fluoride
def: "A fluoride salt that has formula Ag.F.2H3N." []
synonym: "Silver diammine fluoride" EXACT [KEGG COMPOUND:]
synonym: "diamminesilver(I) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamminefluorosilver" EXACT [ChemIDplus:]
synonym: "diamminesilver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "diammine silver fluoride" EXACT [ChemIDplus:]
synonym: "[Ag(NH3)2]F" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.FH.2H3N/h;1H;2*1H3/q+1;;;/p-1/fAg.F.2H3N/h;1h;;/qm;-1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJKGRAZQBBWYLG-KQJGFXRPCJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:34445-07-3 "CAS Registry Number"
xref: KEGG COMPOUND:C12951 "KEGG COMPOUND"
xref: ChemIDplus:34445-07-3 "CAS Registry Number"
is_a: CHEBI:24060
relationship: has_part CHEBI:33049

[Term]
id: CHEBI:30340
name: silver monofluoride
def: "A silver salt that has formula AgF." []
synonym: "AgF" EXACT [IUPAC:]
synonym: "silver monofluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(1+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "argentous fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "silver(I) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgF" RELATED FORMULA [ChEBI:]
synonym: "[F-].[Ag+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.FH/h;1H/q+1;/p-1/fAg.F/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=REYHXKZHIMGNSE-SWBBXOMXCN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7775-41-9 "CAS Registry Number"
xref: ChemIDplus:7775-41-9 "CAS Registry Number"
xref: Gmelin:122625 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H36N.F/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPGGTKZVZWFYPV-FKCYTGJCCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3570522 "Beilstein Registry Number"
xref: ChemIDplus:429-41-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Be2F4" EXACT [ChemIDplus:]
synonym: "Beryllium fluoride" EXACT [ChemIDplus:]
synonym: "BeF2" RELATED FORMULA [ChEBI:]
synonym: "F[Be]F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.2FH/h;2*1H/q+2;;/p-2/fBe.2F/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZKFIPKXQBZXMW-BEESKRNECI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7787-49-7 "CAS Registry Number"
xref: Gmelin:95146 "Gmelin Registry Number"
xref: ChemIDplus:7787-49-7 "CAS Registry Number"
xref: CiteXplore:11897645 "PubMed citation"
is_a: CHEBI:17051
is_a: CHEBI:33780

[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 monoatomic chlorine that has formula Cl." []
synonym: "Chloride(1-)" EXACT [ChemIDplus:]
synonym: "Cl(-)" EXACT [IUPAC:]
synonym: "chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorine anion" EXACT [NIST Chemistry WebBook:]
synonym: "CHLORIDE ION" EXACT [MSDchem:]
synonym: "Cl-" EXACT [KEGG COMPOUND:]
synonym: "Chloride" EXACT [KEGG COMPOUND:]
synonym: "Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH/h1H/p-1/fCl/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEXZGXHMUGYJMC-QOKNLKRHCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:14910 "Gmelin Registry Number"
xref: UM-BBD:c0884 "UM-BBD compID"
xref: Beilstein:3587171 "Beilstein Registry Number"
xref: ChemIDplus:16887-00-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:16887-00-6 "CAS Registry Number"
xref: MSDchem:CL "MSDchem"
xref: KEGG COMPOUND:C00698 "KEGG COMPOUND"
xref: KEGG COMPOUND:C00115 "KEGG COMPOUND"
is_a: CHEBI:16042
is_a: CHEBI:33432
relationship: is_conjugate_base_of CHEBI:17883

[Term]
id: CHEBI:23114
name: chloride salt
synonym: "chlorides" EXACT [ChEBI:]
synonym: "chloride salts" EXACT [ChEBI:]
is_a: CHEBI:33958
relationship: has_part CHEBI:17996
is_a: CHEBI:23117

[Term]
id: CHEBI:36093
name: inorganic chloride salt
synonym: "inorganic chloride salts" EXACT [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]" EXACT [MolBase:]
synonym: "Magnesium chloride" EXACT [KEGG COMPOUND:]
synonym: "MgCl2" EXACT [IUPAC:]
synonym: "Magnesium chloride anhydrous" EXACT [KEGG COMPOUND:]
synonym: "magnesium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Magnesiumchlorid" EXACT [ChEBI:]
synonym: "Cl2Mg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mg++].[Cl-].[Cl-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Mg/h2*1H;/q;;+2/p-2/f2Cl.Mg/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWRXJAOTZQYOKJ-ZQRJWUMUCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:9305 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7786-30-3 "CAS Registry Number"
xref: ChemIDplus:7786-30-3 "CAS Registry Number"
xref: KEGG COMPOUND:7786-30-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07755 "KEGG COMPOUND"
xref: MolBase:1868 "MolBase"
is_a: CHEBI:33975
is_a: CHEBI:36093
is_a: CHEBI:51234

[Term]
id: CHEBI:31206
name: ammonium chloride
def: "An ammonium salt that has formula ClH4N." []
synonym: "Ammoniumchlorid" EXACT [NIST Chemistry WebBook:]
synonym: "NH4Cl" EXACT [IUPAC:]
synonym: "[NH4]Cl" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLXLAEXVIDQMFP-DWOZJLMICO" EXACT InChIKey [ChEBI:]
xref: Gmelin:10120 "Gmelin Registry Number"
xref: KEGG COMPOUND:12125-02-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:12125-02-9 "CAS Registry Number"
xref: KEGG COMPOUND:C12538 "KEGG COMPOUND"
xref: ChemIDplus:12125-02-9 "CAS Registry Number"
is_a: CHEBI:36093
is_a: CHEBI:47704

[Term]
id: CHEBI:3312
name: calcium dichloride
def: "An inorganic chloride salt that has formula CaCl2." []
synonym: "Calcium chloride anhydrous" EXACT [KEGG COMPOUND:]
synonym: "[CaCl2]" EXACT [MolBase:]
synonym: "CaCl2" EXACT [IUPAC:]
synonym: "calcium chloride anhydrous" EXACT [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++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.2ClH/h;2*1H/q+2;;/p-2/fCa.2Cl/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXVMQQNJUSDDNG-HQDHFEKBCV" EXACT InChIKey [ChEBI:]
xref: MolBase:1869 "MolBase"
xref: KEGG COMPOUND:10043-52-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:10043-52-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08130 "KEGG COMPOUND"
xref: DrugBank:DB01164 "DrugBank"
xref: ChemIDplus:10043-52-4 "CAS Registry Number"
is_a: CHEBI:35156
is_a: CHEBI:36093

[Term]
id: CHEBI:26710
name: sodium chloride
def: "A metal chloride salt with a Na(+) counterion." []
synonym: "common salt" EXACT [ChemIDplus:]
synonym: "chlorure de sodium" EXACT [ChEBI:]
synonym: "table salt" EXACT [ChemIDplus:]
synonym: "sodium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium chloride" EXACT [ChEBI:]
synonym: "halite" RELATED [NIST Chemistry WebBook:]
synonym: "rock salt" EXACT [ChemIDplus:]
synonym: "Kochsalz" EXACT [ChEBI:]
synonym: "salt" RELATED [ChemIDplus:]
synonym: "NaCl" EXACT [IUPAC:]
synonym: "Natriumchlorid" EXACT [NIST Chemistry WebBook:]
synonym: "natrii chloridum" EXACT [ChEBI:]
synonym: "cloruro sodico" EXACT [ChEBI:]
synonym: "ClNa" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Na+].[Cl-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH.Na/h1H;/q;+1/p-1/fCl.Na/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAPWRFPIFSIZLT-ZKGBBZBBCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:13673 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7647-14-5 "CAS Registry Number"
xref: ChemIDplus:7647-14-5 "CAS Registry Number"
xref: Beilstein:3534976 "Beilstein Registry Number"
is_a: CHEBI:36093
is_a: CHEBI:38702

[Term]
id: CHEBI:46715
name: halite
synonym: "Halit" EXACT [ChEBI:]
synonym: "Steinsalz" EXACT [ChEBI:]
synonym: "halite" EXACT [ChemIDplus:]
synonym: "ClNa" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:14762-51-7 "CAS Registry Number"
xref: Gmelin:74542 "Gmelin Registry Number"
xref: Gmelin:339371 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "Silver chloride" EXACT [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]" EXACT [MolBase:]
synonym: "AgCl" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Ag+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.ClH/h;1H/q+1;/p-1/fAg.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKZLPVFGJNLROG-KTRMVLLWCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-90-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7783-90-6 "CAS Registry Number"
xref: MolBase:739 "MolBase"
xref: Gmelin:122614 "Gmelin Registry Number"
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: "Klor-con" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Klotrix" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "potassium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[KCl]" EXACT [MolBase:]
synonym: "Monopotassium chloride" EXACT [DrugBank:]
synonym: "KCl" EXACT [IUPAC:]
synonym: "sylvite" EXACT [ChEBI:]
synonym: "muriate of potash" EXACT [NIST Chemistry WebBook:]
synonym: "Kaliumchlorid" EXACT [ChEBI:]
synonym: "Kaon-Cl 10" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "ClK" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[K+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH.K/h1H;/q;+1/p-1/fCl.K/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCUXLLCKKVVCTQ-UHVCZDMOCF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00761 "DrugBank"
xref: MolBase:881 "MolBase"
xref: KEGG DRUG:D02060 "KEGG DRUG"
xref: NIST Chemistry WebBook:7447-40-7 "CAS Registry Number"
xref: ChemIDplus:7447-40-7 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cobaltous dichloride" EXACT [ChemIDplus:]
synonym: "cobalt dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt muriate" EXACT [ChemIDplus:]
synonym: "Kobaltdichlorid" EXACT [ChEBI:]
synonym: "Kobalt chlorid" EXACT [ChemIDplus:]
synonym: "cobaltous chloride" EXACT [ChemIDplus:]
synonym: "CoCl2" EXACT [IUPAC:]
synonym: "Kobalt(II)-chlorid" EXACT [ChEBI:]
synonym: "cobalt(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichlorocobalt" EXACT [ChemIDplus:]
synonym: "Cl2Co" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Co++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Co/h2*1H;/q;;+2/p-2/f2Cl.Co/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVPFVAHMJGGAJG-ARVHXSLACZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11207315 "PubMed citation"
xref: Gmelin:9298 "Gmelin Registry Number"
xref: CiteXplore:8566016 "PubMed citation"
xref: CiteXplore:1108802 "PubMed citation"
xref: Beilstein:3902826 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7646-79-9 "CAS Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
xref: CiteXplore:7615984 "PubMed citation"
xref: ChemIDplus:7646-79-9 "CAS Registry Number"
relationship: has_part CHEBI:48828
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" EXACT [ChemIDplus:]
synonym: "Cobalt chloride hexahydrate" EXACT [ChemIDplus:]
synonym: "Cobalt dichloride hexahydrate" EXACT [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++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2/f2Cl.Co.6H2O/h2*1h;;;;;;;/q2*-1;m;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFHNAMRJFCEERV-FDZMCPHGCW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11207315 "PubMed citation"
xref: Gmelin:16833 "Gmelin Registry Number"
xref: ChemIDplus:7791-13-1 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:35696

[Term]
id: CHEBI:36383
name: strontium dichloride
def: "A strontium salt that has formula Cl2Sr." []
synonym: "SrCl2" EXACT [IUPAC:]
synonym: "strontium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2Sr" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Sr++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Sr/h2*1H;/q;;+2/p-2/f2Cl.Sr/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHBGXTDRMVNFER-GSCHLNCOCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:463924 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10476-85-4 "CAS Registry Number"
xref: ChemIDplus:10476-85-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "strontium chloride hexahydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.6H2O.Sr/h2*1H;6*1H2;/q;;;;;;;;+2/p-2/f2Cl.6H2O.Sr/h2*1h;;;;;;;/q2*-1;;;;;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMGRXJSJSONEEG-FBIHJZIYCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10025-70-4 "CAS Registry Number"
is_a: CHEBI:36384
relationship: has_part CHEBI:36383
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" EXACT [IUPAC:]
synonym: "[TlCl]" EXACT [ChEBI:]
synonym: "thallium(1+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloridothallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallous chloride" EXACT [NIST Chemistry WebBook:]
synonym: "thallium chloride" EXACT [ChemIDplus:]
synonym: "thallium monochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClTl" RELATED FORMULA [ChEBI:]
synonym: "Cl[Tl]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH.Tl/h1H;/q;+1/p-1/fCl.Tl/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBECUEIQVRDUKB-OYUVNTSXCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:25486 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7791-12-0 "CAS Registry Number"
xref: ChemIDplus:7791-12-0 "CAS Registry Number"
xref: Gmelin:13669 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(201)TlCl" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH.Tl/h1H;/q;+1/p-1/i;1-3/fCl.Tl/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBECUEIQVRDUKB-UQGKYXHRGV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02402 "KEGG DRUG"
xref: ChemIDplus:55172-29-7 "CAS Registry Number"
is_a: CHEBI:37117
relationship: has_part CHEBI:37804

[Term]
id: CHEBI:48607
name: lithium chloride
alt_id: CHEBI:281856
def: "A metal chloride salt with a Li(+) counterion." []
synonym: "chlorure de lithium" EXACT [NIST Chemistry WebBook:]
synonym: "LiCl" EXACT [IUPAC:]
synonym: "lithii chloridum" EXACT [ChEBI:]
synonym: "Lithiumchlorid" EXACT [ChEBI:]
synonym: "lithium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cloruro de litio" EXACT [ChEBI:]
synonym: "ClLi" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Cl-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH.Li/h1H;/q;+1/p-1/fCl.Li/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWGKDLIKAYFUFQ-HPRMROJMCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7447-41-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:7447-41-8 "CAS Registry Number"
is_a: CHEBI:36093
relationship: has_role CHEBI:35477
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" EXACT [ChemIDplus:]
synonym: "butter of zinc" EXACT [ChemIDplus:]
synonym: "ZnCl2" EXACT [IUPAC:]
synonym: "zinc dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorure de zinc" EXACT [ChemIDplus:]
synonym: "zinc(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc chloride, anhydrous" EXACT [NIST Chemistry WebBook:]
synonym: "zinc chloride" EXACT [ChemIDplus:]
synonym: "dichlorozinc" EXACT [NIST Chemistry WebBook:]
synonym: "Cl2Zn" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Zn++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Zn/h2*1H;/q;;+2/p-2/f2Cl.Zn/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIAARYAFYJHUJI-ATOKYBHQCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:430396 "Gmelin Registry Number"
xref: ChemIDplus:7646-85-7 "CAS Registry Number"
xref: KEGG DRUG:D02058 "KEGG DRUG"
xref: MolBase:1125 "MolBase"
xref: CiteXplore:7615984 "PubMed citation"
xref: NIST Chemistry WebBook:7646-85-7 "CAS Registry Number"
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: "Cupric chloride" EXACT [ChemIDplus:]
synonym: "copper(2+) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copper bichloride" EXACT [ChemIDplus:]
synonym: "Copper(2+)chloride" EXACT [ChemIDplus:]
synonym: "copper dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copper dichloride" EXACT [ChemIDplus:]
synonym: "Cupric dichloride" EXACT [ChemIDplus:]
synonym: "copper(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cupric chloride anhydrous" EXACT [ChemIDplus:]
synonym: "Copper chloride" RELATED [ChemIDplus:]
synonym: "Copper chloride (CuCl2)" EXACT [ChemIDplus:]
synonym: "Coclor" EXACT [NIST Chemistry WebBook:]
synonym: "Copper(II) chloride (1:2)" EXACT [ChemIDplus:]
synonym: "Copper(II) chloride dihydrate" EXACT [NIST Chemistry WebBook:]
synonym: "Copper(II) chloride" EXACT [ChemIDplus:]
synonym: "Copper(2+) chloride" EXACT [NIST Chemistry WebBook:]
synonym: "CuCl2" EXACT [NIST Chemistry WebBook:]
synonym: "Coppertrace" EXACT [NIST Chemistry WebBook:]
synonym: "Cupric chloride dihydrate" EXACT [NIST Chemistry WebBook:]
synonym: "Cl2Cu" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cu]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Cu/h2*1H;/q;;+2/p-2/f2Cl.Cu/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORTQZVOHEJQUHG-KPGHBSTOCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:9300 "Gmelin Registry Number"
xref: ChemIDplus:7447-39-4 "CAS Registry Number"
xref: CiteXplore:10444249 "PubMed citation"
xref: Beilstein:8128168 "Beilstein Registry Number"
xref: MSDchem:CUL "MSDchem"
xref: NIST Chemistry WebBook:7447-39-4 "CAS Registry Number"
is_a: CHEBI:36093
relationship: has_part CHEBI:29036

[Term]
id: CHEBI:53472
name: copper(I) chloride
def: "Chloride of copper in which the metal is in the +1 oxidation state." []
synonym: "Dicopper dichloride" EXACT [ChemIDplus:]
synonym: "CuCl" EXACT [NIST Chemistry WebBook:]
synonym: "Cuprous chloride" EXACT [ChemIDplus:]
synonym: "Copper monochloride" EXACT [ChemIDplus:]
synonym: "Cu-lyt" EXACT [NIST Chemistry WebBook:]
synonym: "copper(1+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copper chloride" RELATED [ChemIDplus:]
synonym: "Copper(I) chloride" EXACT [ChemIDplus:]
synonym: "Cuproid" EXACT [NIST Chemistry WebBook:]
synonym: "Copper(1+) chloride" EXACT [ChemIDplus:]
synonym: "copper(I) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Copper chloride (CuCl)" EXACT [ChemIDplus:]
synonym: "ClCu" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cu]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH.Cu/h1H;/q;+1/p-1/fCl.Cu/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXBLHERUFWYNTN-DYUYZNKBCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7758-89-6 "CAS Registry Number"
xref: Gmelin:13676 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7758-89-6 "CAS Registry Number"
xref: CiteXplore:10444249 "PubMed citation"
xref: Beilstein:8127933 "Beilstein Registry Number"
is_a: CHEBI:36093
relationship: has_part CHEBI:49552
relationship: has_role CHEBI:33904
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:36094
name: organic chloride salt
synonym: "organic chloride salts" EXACT [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: "Hydrochlorid" EXACT [ChEBI:]
synonym: "hydrochlorides" EXACT [ChEBI:]
synonym: "hydrochloride salts" EXACT [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" EXACT [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-].[H][N+]([H])(C)CCC(Oc1cccc2ccccc12)c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H20NOS.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFFSMCNJSOPUAY-AFAHQHGYCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36807
relationship: has_part CHEBI:36796

[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" EXACT [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-].[H][N+]([H])(C)CC[C@@H](Oc1cccc2ccccc12)c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H20NOS.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFFSMCNJSOPUAY-ZMXQLTBRDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:9958563 "Beilstein Registry Number"
is_a: CHEBI:36808
relationship: has_part CHEBI:36797

[Term]
id: CHEBI:31526
name: (S)-duloxetine hydrochloride
def: "A duloxetine hydrochloride that has formula C18H19NOS.HCl." []
synonym: "duloxetine hydrochloride" RELATED [ChemIDplus:]
synonym: "Cymbalta" EXACT [ChemIDplus:]
synonym: "(3S)-N-methyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine hydrochloride" EXACT [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-].[H][N+]([H])(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H20NOS.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFFSMCNJSOPUAY-UJHIWXPBDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:8168890 "Beilstein Registry Number"
xref: KEGG DRUG:D01179 "KEGG DRUG"
xref: ChemIDplus:136434-34-9 "CAS Registry Number"
relationship: has_role CHEBI:35469
is_a: CHEBI:36808
relationship: has_part CHEBI:36795

[Term]
id: CHEBI:31519
name: dothiepin hydrochloride
def: "A tricyclic antidepressant that has formula C19H22NS.Cl." []
synonym: "dosulepin chloride" EXACT [ChemIDplus:]
synonym: "Prothiaden" EXACT [ChemIDplus:]
synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dosulepin hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H22NS.Cl/h20H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUPZAARQDNSRJB-HPFVKTIVCU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01546 "KEGG DRUG"
xref: ChemIDplus:897-15-4 "CAS Registry Number"
xref: Beilstein:4339832 "Beilstein Registry Number"
relationship: has_part CHEBI:36798
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC19H22NS.Cl/h20H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUPZAARQDNSRJB-TWFKDLMZDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25627-39-8 "CAS Registry Number"
xref: Beilstein:5892556 "Beilstein Registry Number"
is_a: CHEBI:31519
relationship: has_part CHEBI:36802

[Term]
id: CHEBI:36805
name: trans-dothiepin hydrochloride
def: "A dothiepin hydrochloride that has formula C19H22ClNS." []
synonym: "trans-prothiadene hydrochloride" EXACT [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" EXACT [ChemIDplus:]
synonym: "C19H22ClNS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+](C)(C)CC\\C=C1/c2ccccc2CSc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;/fC19H22NS.Cl/h20H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUPZAARQDNSRJB-PUTPZEKNDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3637519 "Beilstein Registry Number"
xref: ChemIDplus:25627-36-5 "CAS Registry Number"
is_a: CHEBI:31519
relationship: has_part CHEBI:36803

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38H;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJAPNWJRLLDPAB-RCLKHWLGCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:10514111 "Beilstein Registry Number"
relationship: has_part CHEBI:33534
is_a: CHEBI:36807

[Term]
id: CHEBI:2380
name: acebutolol hydrochloride
def: "A hydrochloride that has formula C18H28N2O4.HCl." []
synonym: "(+-)-3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide monohydrochloride" EXACT [ChemIDplus:]
synonym: "Neptal" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Sectral" EXACT BRAND_NAME [ChemIDplus:]
synonym: "dl-1-(2-acetyl-4-butyramidophenoxy)-2-hydroxy-3-isopropylaminopropane hydrochloride" EXACT [ChemIDplus:]
synonym: "Acebutolol hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide hydrochloride" EXACT [ChemIDplus:]
synonym: "Prent" EXACT BRAND_NAME [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTUFKADDDORSSI-MJILQVFOCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6080568 "Beilstein Registry Number"
xref: ChemIDplus:34381-68-5 "CAS Registry Number"
xref: KEGG COMPOUND:34381-68-5 "CAS Registry Number"
xref: KEGG DRUG:D00597 "KEGG DRUG"
xref: KEGG COMPOUND:C07677 "KEGG COMPOUND"
xref: Gmelin:2181029 "Gmelin Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:2379

[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" EXACT [IUPAC:]
synonym: "1-Adamantylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "1-Aminoadamantane hydrochloride" EXACT [ChemIDplus:]
synonym: "Symmetrel" EXACT BRAND_NAME [DrugBank:]
synonym: "adamantan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amantadine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "1-Aminoadamantene hydrochlorid" EXACT [ChemIDplus:]
synonym: "1-Adamantanamine hydrochloride" EXACT [ChemIDplus:]
synonym: "C10H18ClN" RELATED FORMULA [ChEBI:]
synonym: "C10H17N.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H/fC10H18N.Cl/h11H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOLHOYHSEKDWQH-WOTVNQNZCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07939 "KEGG COMPOUND"
xref: ChemIDplus:665-66-7 "CAS Registry Number"
xref: Gmelin:838463 "Gmelin Registry Number"
xref: Beilstein:4198854 "Beilstein Registry Number"
xref: KEGG DRUG:D00777 "KEGG DRUG"
xref: DrugBank:DB00915 "DrugBank"
xref: KEGG COMPOUND:665-66-7 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:48320

[Term]
id: CHEBI:9016
name: arsphenamine
def: "A diarsene that has formula C12H14As2Cl2N2O2." []
synonym: "4,4'-(1,2-diarsenediyl)bis(2-aminophenol) dihydrochloride" EXACT [ChemIDplus:]
synonym: "4,4'-arsenobis(2-aminophenol) dihydrochloride" EXACT [ChemIDplus:]
synonym: "arsenphenolamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Salvarsan" EXACT [KEGG COMPOUND:]
synonym: "6,6'-dihydroxy-3,3'-diarsene-1,2-diyldianilinium dichloride" EXACT [ChemIDplus:]
synonym: "4,4'-(diarsene-1,2-diyl)bis(2-aminophenol) dihydrochloride" EXACT [IUPAC:]
synonym: "Arsphenamine" EXACT [KEGG COMPOUND:]
synonym: "3,3'-diamino-4,4'-dihydroxyarsenobenzene dihydrochloride" EXACT [ChemIDplus:]
synonym: "3,3'-(diarsene-1,2-diyl)bis(6-hydroxybenzenaminium) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ehrlich 606" EXACT [ChemIDplus:]
synonym: "C12H14As2Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "C12H12As2N2O2.2HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[Cl-].[NH3+]c1cc(ccc1O)[As]=[As]c2ccc(O)c([NH3+])c2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H14As2N2O2.2Cl/h15-16H;2*1h/q+2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLAXZGHHBIJLAD-COSRIVSBCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:139-93-5 "CAS Registry Number"
xref: KEGG COMPOUND:139-93-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11744 "KEGG COMPOUND"
xref: Gmelin:269938 "Gmelin Registry Number"
is_a: CHEBI:33406
relationship: has_role CHEBI:36051
is_a: CHEBI:36807
is_a: CHEBI:50954
relationship: has_part CHEBI:50958

[Term]
id: CHEBI:3612
name: chlordiazepoxide hydrochloride
def: "A hydrochloride that has formula C16H14ClN3O.HCl." []
synonym: "A-Poxide" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Elenium" EXACT BRAND_NAME [DrugBank:]
synonym: "chlordiazepoxide monohydrochloride" EXACT [ChemIDplus:]
synonym: "Cebrum" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Reliberan" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Lentotran" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Librium" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "Benzodiapin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Psichial" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Seren Vita" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Ansiacal" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Labican" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Equibral" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Viansin" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMLFJMQTNDSRFU-CFRBESKZCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3639552 "Beilstein Registry Number"
xref: ChemIDplus:438-41-5 "CAS Registry Number"
xref: KEGG DRUG:D00693 "KEGG DRUG"
xref: DrugBank:DB00475 "DrugBank"
is_a: CHEBI:36807
relationship: has_role CHEBI:35474
relationship: has_part CHEBI:3611

[Term]
id: CHEBI:3649
name: chlorpromazine hydrochloride
alt_id: CHEBI:108871
def: "The hydrochloride salt of chlorpromazine." []
synonym: "2-chloro-10-(3-(dimethylamino)propyl)phenothiazine monohydrochloride" EXACT [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" EXACT [ChemIDplus:]
synonym: "Aminazin" EXACT BRAND_NAME [DrugBank:]
synonym: "Plegomazin" EXACT BRAND_NAME [DrugBank:]
synonym: "Chlorazin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Ampliactil" EXACT BRAND_NAME [DrugBank:]
synonym: "Thorazine" RELATED BRAND_NAME [ChemIDplus:]
synonym: "Hibernal" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Propaphenin" EXACT BRAND_NAME [DrugBank:]
synonym: "chlorpromazinium chloride" EXACT [ChemIDplus:]
synonym: "Chloropromazine monohydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Largactil" RELATED BRAND_NAME [DrugBank:]
synonym: "C17H19ClN2S.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19ClN2S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBSMERQALIEGJT-KJHHETQLCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:69-09-0 "CAS Registry Number"
xref: Beilstein:3779989 "Beilstein Registry Number"
xref: KEGG DRUG:D00789 "KEGG DRUG"
xref: KEGG COMPOUND:69-09-0 "CAS Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: DrugBank:DB00477 "DrugBank"
xref: KEGG COMPOUND:C07952 "KEGG COMPOUND"
relationship: has_role CHEBI:37930
relationship: has_part CHEBI:3647
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: "Tofranil" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Antideprin hydrochloride" EXACT [ChemIDplus:]
synonym: "Imipramine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "C19H24N2.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].[H][N+](C)(C)CCCC1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C20H25N.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;/h3-6,8-11,20H,7,12-15H2,1-2H3;1H/fC20H26N.Cl/h21H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPQXZJGCNCIZRO-SCEKCBPQCV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00815 "KEGG DRUG"
xref: ChemIDplus:113-52-0 "CAS Registry Number"
xref: KEGG COMPOUND:113-52-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07982 "KEGG COMPOUND"
xref: Gmelin:1590712 "Gmelin Registry Number"
xref: Beilstein:3576963 "Beilstein Registry Number"
is_a: CHEBI:36809
relationship: has_part CHEBI:47499
is_a: CHEBI:36807

[Term]
id: CHEBI:48556
name: medetomidine hydrochloride
def: "A hydrochloride that has formula C13H16N2.HCl." []
synonym: "Domitor" EXACT BRAND_NAME [ChEBI:]
synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole monohydrochloride" EXACT [ChemIDplus:]
synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MPV 785" EXACT [ChemIDplus:]
synonym: "C13H16N2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C13H17ClN2" RELATED FORMULA [ChEBI:]
synonym: "Cl.CC(c1c[nH]cn1)c1cccc(C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPNGEIHDPSLNMU-DVBYPIBECU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86347-15-1 "CAS Registry Number"
xref: KEGG DRUG:D04883 "KEGG DRUG"
xref: Beilstein:4890476 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Precedex" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPNGEIHDPSLNMU-ZLMIUOTFDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8937629 "Beilstein Registry Number"
xref: KEGG DRUG:D01205 "KEGG DRUG"
xref: ChemIDplus:145108-58-3 "CAS Registry Number"
relationship: has_part CHEBI:4466
relationship: has_role CHEBI:35717
is_a: CHEBI:48556
relationship: is_enantiomer_of CHEBI:48557

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPNGEIHDPSLNMU-QBFCJZQODO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8441403 "Beilstein Registry Number"
is_a: CHEBI:48556
relationship: has_part CHEBI:48555
relationship: is_enantiomer_of CHEBI:31472

[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" EXACT BRAND_NAME [DrugBank:]
synonym: "Mellerette" RELATED BRAND_NAME [DrugBank:]
synonym: "Aldazine" EXACT BRAND_NAME [DrugBank:]
synonym: "Melleretten" EXACT BRAND_NAME [DrugBank:]
synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:]
synonym: "Meleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Thioridazine chloride" EXACT [ChemIDplus:]
synonym: "Ridazine" EXACT BRAND_NAME [DrugBank:]
synonym: "Mallorol" RELATED [DrugBank:]
synonym: "Melleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Ridazin" EXACT BRAND_NAME [DrugBank:]
synonym: "Sonapax Hydrochloride" EXACT BRAND_NAME [DrugBank:]
synonym: "Thioridazine Hcl" EXACT [DrugBank:]
synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride" EXACT [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(CCC4CCCCN4C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H26N2S2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZFNXWQNBYZDAQ-XNGCGCGMCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4170703 "Beilstein Registry Number"
xref: KEGG DRUG:D00798 "KEGG DRUG"
xref: DrugBank:DB00679 "DrugBank"
xref: ChemIDplus:130-61-0 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:9566
relationship: has_role CHEBI:35476

[Term]
id: CHEBI:9399
name: tamsulosin hydrochloride
def: "A hydrochloride that has formula C20H28N2O5S.HCl." []
synonym: "Harnal" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "R-(-)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide hydrochloride" EXACT [ChemIDplus:]
synonym: "YM 617" EXACT [ChemIDplus:]
synonym: "Flomax" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "LY253351" EXACT [ChemIDplus:]
synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Omnic" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Pradif" EXACT BRAND_NAME [ChemIDplus:]
synonym: "(-)-(R)-5-(2-((2-(o-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide monohydrochloride" EXACT [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)Cc2ccc(OC)c(c2)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H28N2O5S.Cl.H/h21H2;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZIZZTHXZRDOFM-KJPUCTJHDO" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00706 "DrugBank"
xref: ChemIDplus:106463-17-6 "CAS Registry Number"
xref: KEGG DRUG:D01024 "KEGG DRUG"
xref: Patent:WO2007031823 "Patent"
xref: Beilstein:6897600 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:9398

[Term]
id: CHEBI:8714
name: quinapril hydrochloride
def: "A hydrochloride that has formula C25H31ClN2O5." []
synonym: "Accuprin" EXACT BRAND_NAME [DrugBank:]
synonym: "Acequin" EXACT BRAND_NAME [DrugBank:]
synonym: "Acuitel" EXACT BRAND_NAME [DrugBank:]
synonym: "Quinazil" EXACT BRAND_NAME [DrugBank:]
synonym: "Quinapril hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Accupro" EXACT BRAND_NAME [DrugBank:]
synonym: "Accupril" EXACT BRAND_NAME [DrugBank:]
synonym: "Korec" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBBLRJGOOANPTQ-OMVUNNEKDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07340 "KEGG COMPOUND"
xref: KEGG COMPOUND:82586-55-8 "CAS Registry Number"
xref: KEGG DRUG:D00459 "KEGG DRUG"
xref: Beilstein:5699760 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:8713

[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" EXACT [IUPAC:]
synonym: "Maneon" EXACT BRAND_NAME [DrugBank:]
synonym: "Survector" EXACT BRAND_NAME [DrugBank:]
synonym: "C22H28ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC(=O)CCCCCC[NH2+]C1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H28NO2.Cl/h23-24H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDPUXONTAVMIKZ-GMAWXWEJCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:5682493 "Beilstein Registry Number"
xref: ChemIDplus:30272-08-3 "CAS Registry Number"
relationship: has_part CHEBI:32499
is_a: CHEBI:36807

[Term]
id: CHEBI:6439
name: levobunolol hydrochloride
def: "A hydrochloride that has formula C17H25NO3.HCl." []
synonym: "Betagan" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Levobunolol hydrochloride" EXACT [KEGG COMPOUND:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H26NO3.Cl/h18H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNTDOBSIBZKFCP-TYFJMQNVDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27912-14-7 "CAS Registry Number"
xref: KEGG DRUG:D01025 "KEGG DRUG"
xref: KEGG COMPOUND:27912-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08228 "KEGG COMPOUND"
is_a: CHEBI:36807
relationship: has_part CHEBI:6438

[Term]
id: CHEBI:50140
name: methadone hydrochloride
def: "A hydrochloride that has formula C21H28ClNO." []
synonym: "Physeptone" EXACT BRAND_NAME [DrugBank:]
synonym: "Heptadon" EXACT BRAND_NAME [DrugBank:]
synonym: "Algolysin" EXACT [ChemIDplus:]
synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenadone hydrochloride" EXACT [DrugBank:]
synonym: "Dolophine hydrochloride" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "(+-)-methadone hydrochloride" EXACT [DrugBank:]
synonym: "Adolan" EXACT BRAND_NAME [DrugBank:]
synonym: "DL-Methadone hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJQXCDYVZAHXNS-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:1095-90-5 "CAS Registry Number"
xref: Beilstein:3919789 "Beilstein Registry Number"
xref: ChemIDplus:1095-90-5 "CAS Registry Number"
xref: KEGG DRUG:D02102 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:6807

[Term]
id: CHEBI:5819
name: hydroxyzine hydrochloride
def: "A hydrochloride that has formula C21H27ClN2O2.2HCl." []
synonym: "Hydroxyzine dihydrochloride" EXACT [ChemIDplus:]
synonym: "Atarax" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Hydroxyzine HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H27ClN2O2.2Cl.2H/h;2*1h;;/q;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANOMHKZSQFYSBR-GXINPEGJCJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00557 "DrugBank"
xref: Beilstein:3797994 "Beilstein Registry Number"
xref: KEGG DRUG:D00672 "KEGG DRUG"
xref: ChemIDplus:2192-20-3 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:5818

[Term]
id: CHEBI:50224
name: dexrazoxane hydrochloride
def: "A hydrochloride that has formula C11H17ClN4O4." []
synonym: "Totect" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Zinecard" EXACT BRAND_NAME [DrugBank:]
synonym: "Cardioxane" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H16N4O4.Cl.H/h12-13H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIFMNMPSIYHKDN-BQVWRPSJDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:149003-01-0 "CAS Registry Number"
xref: DrugBank:DB00380 "DrugBank"
xref: Beilstein:11305963 "Beilstein Registry Number"
relationship: has_part CHEBI:50223
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35554
relationship: has_role CHEBI:38161
relationship: has_role CHEBI:35705
is_a: CHEBI:36807

[Term]
id: CHEBI:50362
name: cimetidine hydrochloride
def: "A hydrochloride that has formula C10H17ClN6S." []
synonym: "Tagamet" EXACT BRAND_NAME [DrugBank:]
synonym: "Cimetidine HCl" EXACT [ChemIDplus:]
synonym: "C10H17ClN6S" RELATED FORMULA [ChEBI:]
synonym: "C10H16N6S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H16N6S.Cl.H/h12-13,15H;1h;/q;-1;+1/b14-10-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJHCNBWLPSXHBL-MMXXSVLKDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70059-30-2 "CAS Registry Number"
xref: KEGG DRUG:D03503 "KEGG DRUG"
relationship: has_part CHEBI:3699
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H21N5O2.2Cl.2H/h21H;2*1h;;/q;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFNMBRCFFADNAO-BQZTXBNCCK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00670 "DrugBank"
xref: KEGG DRUG:D01297 "KEGG DRUG"
xref: Beilstein:4732388 "Beilstein Registry Number"
relationship: has_part CHEBI:8247
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" EXACT [NIST Chemistry WebBook:]
synonym: "2-methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine hydrochloride" EXACT [NIST Chemistry WebBook:]
synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride" EXACT [NIST Chemistry WebBook:]
synonym: "pyridoxol hydrochloride" EXACT [NIST Chemistry WebBook:]
synonym: "vitamin B6 hydrochloride" EXACT [NIST Chemistry WebBook:]
synonym: "C8H12ClNO3" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cc1ncc(CO)c(CO)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZUFQODAHGAHPFQ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:58-56-0 "CAS Registry Number"
xref: Beilstein:3632435 "Beilstein Registry Number"
xref: ChemIDplus:58-56-0 "CAS Registry Number"
xref: Gmelin:1067921 "Gmelin Registry Number"
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:16709

[Term]
id: CHEBI:8777
name: ranitidine hydrochloride
def: "A hydrochloride that has formula C13H22N4O3S.HCl." []
synonym: "Ranibloc" EXACT BRAND_NAME [DrugBank:]
synonym: "Gastrolav" EXACT BRAND_NAME [DrugBank:]
synonym: "Nu-Ranit" EXACT BRAND_NAME [DrugBank:]
synonym: "Rani-nerton" EXACT BRAND_NAME [DrugBank:]
synonym: "Fendibina" EXACT BRAND_NAME [DrugBank:]
synonym: "Raniben" EXACT BRAND_NAME [DrugBank:]
synonym: "Gastrial" EXACT BRAND_NAME [DrugBank:]
synonym: "Ranitidine HCL" EXACT [ChemIDplus:]
synonym: "Alquen" EXACT BRAND_NAME [DrugBank:]
synonym: "Coralen" EXACT BRAND_NAME [DrugBank:]
synonym: "Kuracid" EXACT BRAND_NAME [DrugBank:]
synonym: "Ranibeta" EXACT BRAND_NAME [DrugBank:]
synonym: "Rani-Q" EXACT 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: "Raniberl" EXACT BRAND_NAME [DrugBank:]
synonym: "Zantac" EXACT BRAND_NAME [DrugBank:]
synonym: "Gastridina" EXACT BRAND_NAME [DrugBank:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;/fC13H22N4O3S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGWBHVILAJZWKJ-VTSHFJAMDM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00863 "DrugBank"
xref: ChemIDplus:66357-59-3 "CAS Registry Number"
xref: KEGG DRUG:D00673 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:8776

[Term]
id: CHEBI:50377
name: famotidine hydrochloride
def: "A hydrochloride that has formula C8H15N7O2S3.HCl." []
synonym: "Famotidine HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H15N7O2S3.Cl.H/h9-12H2;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OONJNILIBCMSNC-MSWOGIOACL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108885-67-2 "CAS Registry Number"
xref: Beilstein:5685659 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:4975

[Term]
id: CHEBI:9589
name: ticlopidine hydrochloride
def: "A hydrochloride that has formula C14H15Cl2NS." []
synonym: "Ticlopidine HCl" EXACT [ChemIDplus:]
synonym: "Ticlodone" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Tiklyd" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Ticlid" EXACT BRAND_NAME [DrugBank:]
synonym: "Ticlopid" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H14ClNS.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTKNGOHFNXIVOS-IHIJMFLMCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4037097 "Beilstein Registry Number"
xref: DrugBank:DB00208 "DrugBank"
xref: ChemIDplus:53885-35-1 "CAS Registry Number"
xref: KEGG DRUG:D01028 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:9588

[Term]
id: CHEBI:9606
name: tirofiban hydrochloride
def: "A hydrochloride that has formula C22H39ClN2O7S." []
synonym: "Aggrastat" EXACT BRAND_NAME [DrugBank:]
synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid hydrochloride monohydrate" EXACT [IUPAC:]
synonym: "Tirofiban hydrochloride monohydrate" EXACT [ChemIDplus:]
synonym: "N-(butylsulfonyl)-O-(4-piperidin-4-ylbutyl)-L-tyrosine hydrochloride monohydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tirofiban HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H36N2O5S.Cl.H2O.H/h25H;1h;;/q;-1;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWAAPJPFZPHHBC-CYKYPCEGDR" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01029 "KEGG DRUG"
xref: ChemIDplus:150915-40-5 "CAS Registry Number"
xref: Beilstein:6169319 "Beilstein Registry Number"
xref: DrugBank:DB00775 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:9605

[Term]
id: CHEBI:50512
name: lidocaine hydrochloride
def: "A hydrochloride that has formula C14H22N2O.HCl." []
synonym: "2-Diethylamino-2',6'-acetoxylidide hydrochloride" EXACT [ChemIDplus:]
synonym: "Lidocaton" EXACT BRAND_NAME [ChEBI:]
synonym: "Lidopen" EXACT 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" EXACT [ChemIDplus:]
synonym: "alpha-Diethylamino-2,6-acetoxylidine hydrochloride" EXACT [ChemIDplus:]
synonym: "Alphacaine N" EXACT BRAND_NAME [DrugBank:]
synonym: "Esracaine" EXACT BRAND_NAME [DrugBank:]
synonym: "Alphacaine SP" EXACT BRAND_NAME [DrugBank:]
synonym: "Lidocaine hydrochloride anhydrous" EXACT [ChemIDplus:]
synonym: "Anestacon" EXACT BRAND_NAME [DrugBank:]
synonym: "C14H22N2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C14H23ClN2O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCN(CC)CC(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H22N2O.Cl.H/h15H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYBQHJMYDGVZRY-SYIYBUFICK" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02086 "KEGG DRUG"
xref: DrugBank:DB00281 "DrugBank"
xref: Beilstein:3917968 "Beilstein Registry Number"
xref: ChemIDplus:73-78-9 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:6456

[Term]
id: CHEBI:8094
name: phenylephrine hydrochloride
def: "A hydrochloride that has formula C9H13NO2.HCl." []
synonym: "Mydfrin" EXACT BRAND_NAME [DrugBank:]
synonym: "Neo-Synephrine" EXACT BRAND_NAME [DrugBank:]
synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dionephrine" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H13NO2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCYSGIYOVXAGKQ-QLQBPHDDDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4158948 "Beilstein Registry Number"
xref: Patent:US1954389 "Patent"
xref: Patent:US1932347 "Patent"
xref: KEGG DRUG:D00511 "KEGG DRUG"
xref: ChemIDplus:61-76-7 "CAS Registry Number"
xref: DrugBank:DB00388 "DrugBank"
relationship: has_part CHEBI:8093
is_a: CHEBI:36807

[Term]
id: CHEBI:8429
name: procainamide hydrochloride
def: "A hydrochloride that has formula C13H21N3O.HCl." []
synonym: "4-amino-N-[2-(diethylamino)ethyl]benzamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Procamide" EXACT BRAND_NAME [DrugBank:]
synonym: "Procan" EXACT BRAND_NAME [DrugBank:]
synonym: "Procanbid" EXACT BRAND_NAME [DrugBank:]
synonym: "Procapan" EXACT BRAND_NAME [DrugBank:]
synonym: "Pronestyl" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H21N3O.Cl.H/h15H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABTXGJFUQRCPNH-AIDFTTTOCX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00477 "KEGG DRUG"
xref: DrugBank:DB01035 "DrugBank"
xref: ChemIDplus:614-39-1 "CAS Registry Number"
xref: Beilstein:3729517 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:8428

[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" EXACT [ChemIDplus:]
synonym: "Modamide" EXACT INN [ChemIDplus:]
synonym: "C6H8ClN7O.2H2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].O.O.[Cl-].NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8ClN7O.Cl.2H2O.H/h10,14H,8-9,11H2;1h;;;/q;-1;;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTKVFMLMEYCWMK-DHZQEMEQCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4038903 "Beilstein Registry Number"
xref: ChemIDplus:17440-83-4 "CAS Registry Number"
xref: KEGG DRUG:D00649 "KEGG DRUG"
xref: DrugBank:DB00594 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:2639

[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" EXACT [ChemIDplus:]
synonym: "Flavoquine" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H22ClN3O.2Cl.2H2O.2H/h23H;2*1h;;;;/q;2*-1;;;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVNAYSHNIILOJS-ASRIGTLTCX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02466 "KEGG DRUG"
xref: ChemIDplus:6398-98-7 "CAS Registry Number"
xref: DrugBank:DB00613 "DrugBank"
relationship: has_part CHEBI:2674
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" EXACT [ChemIDplus:]
synonym: "epinephrine hydrochloride" EXACT [KEGG DRUG:]
synonym: "L-epinephrine hydrochloride" EXACT [ChemIDplus:]
synonym: "C9H13NO3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CNC[C@H](O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H13NO3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATADHKWKHYVBTJ-JPAITKPPDP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00668 "DrugBank"
xref: Beilstein:6119132 "Beilstein Registry Number"
xref: KEGG DRUG:55-31-2 "CAS Registry Number"
xref: KEGG DRUG:D00996 "KEGG DRUG"
xref: ChemIDplus:55-31-2 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:28918

[Term]
id: CHEBI:50687
name: metronidazole hydrochloride
def: "A hydrochloride that has formula C6H9N3O3.HCl." []
synonym: "2-Methyl-5-nitroimidazole-1-ethanol hydrochloride" EXACT [ChemIDplus:]
synonym: "2-Methyl-5-nitroimidazole-1-ethanol monohydrochloride" EXACT [ChemIDplus:]
synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Metronidazole HCl" EXACT [ChemIDplus:]
synonym: "Flagyl I.V." EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3O3.ClH/c1-5-7-4-6(9(11)12)8(5)2-3-10;/h4,10H,2-3H2,1H3;1H/fC6H9N3O3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPTPAIQTXYFGJC-KLRGWPGOCK" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05016 "KEGG DRUG"
xref: ChemIDplus:69198-10-3 "CAS Registry Number"
xref: Beilstein:11001903 "Beilstein Registry Number"
xref: DrugBank:DB00916 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:6909

[Term]
id: CHEBI:50697
name: minocycline hydrochloride
def: "A hydrochloride that has formula C23H27N3O7.HCl." []
synonym: "Arestin" EXACT BRAND_NAME [DrugBank:]
synonym: "Solodyn" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "Dynacin" EXACT BRAND_NAME [DrugBank:]
synonym: "Minocin" EXACT 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@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]4([H])C2)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H27N3O7.Cl.H/h24H2;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLMUAFMGXXHGLU-QFEJRRFFDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4836328 "Beilstein Registry Number"
xref: ChemIDplus:13614-98-7 "CAS Registry Number"
xref: DrugBank:DB01017 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:50694

[Term]
id: CHEBI:50727
name: mitoxantrone dihydrochloride
def: "A hydrochloride that has formula C22H28N4O6.2ClH." []
synonym: "Mitoxantrone hydrochloride" EXACT [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" EXACT BRAND_NAME [DrugBank:]
synonym: "Novantron" EXACT BRAND_NAME [DrugBank:]
synonym: "C22H28N4O6.2ClH" RELATED FORMULA [ChemIDplus:]
synonym: "C22H28N4O6.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C22H30Cl2N4O6" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAHQPTJLOCWVPG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70476-82-3 "CAS Registry Number"
xref: KEGG DRUG:D02166 "KEGG DRUG"
xref: DrugBank:DB01204 "DrugBank"
xref: Beilstein:4835931 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:50729
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:8460
name: promazine hydrochloride
def: "A hydrochloride that has formula C17H20N2S.HCl." []
synonym: "Protactyl" EXACT 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" EXACT [ChemIDplus:]
synonym: "10-(gamma-Dimethylamino-n-propyl)phenothiazine hydrochloride" EXACT [ChemIDplus:]
synonym: "10-(3-(Dimethylamino)propyl)phenothiazine monohydrochloride" EXACT [ChemIDplus:]
synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H20N2S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIVSXRLRGOICGA-HAECUVCECN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53-60-1 "CAS Registry Number"
xref: Beilstein:3753230 "Beilstein Registry Number"
xref: DrugBank:DB00420 "DrugBank"
xref: KEGG DRUG:D00797 "KEGG DRUG"
relationship: has_part CHEBI:8459
is_a: CHEBI:36807

[Term]
id: CHEBI:50740
name: raloxifene hydrochloride
def: "A hydrochloride that has formula C28H27NO4S.HCl." []
synonym: "Evista" EXACT 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" EXACT [ChemIDplus:]
synonym: "C28H27NO4S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C28H28ClNO4S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].Oc1ccc(cc1)-c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H27NO4S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKXVVCILCIUCLG-IEIGTGAACY" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00481 "DrugBank"
xref: Beilstein:6036780 "Beilstein Registry Number"
xref: ChemIDplus:82640-04-8 "CAS Registry Number"
xref: KEGG DRUG:D02217 "KEGG DRUG"
relationship: has_part CHEBI:8772
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" EXACT [ChemIDplus:]
synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone hydrochloride" EXACT [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: "clopepramine hydrochloride" EXACT [ChemIDplus:]
synonym: "Gamonil" EXACT [ChemIDplus:]
synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin-5-yl)propyl)methylamino)acetophenone monohydrochloride" EXACT [ChemIDplus:]
synonym: "C26H27ClN2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWZIQPOLMDPIQM-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6555366 "Beilstein Registry Number"
xref: KEGG DRUG:D01285 "KEGG DRUG"
xref: ChemIDplus:26786-32-3 "CAS Registry Number"
is_a: CHEBI:36809
relationship: has_part CHEBI:47782
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" EXACT [ChemIDplus:]
synonym: "Protriptyline hydrochloride" EXACT [ChemIDplus:]
synonym: "Triptil" EXACT [ChemIDplus:]
synonym: "Concordin" EXACT [ChemIDplus:]
synonym: "C19H21N.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H22ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+]([H])(C)CCCC1c2ccccc2C=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H22N.Cl/h20H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGQDIIKRQRZXJH-CEBYCRSPCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6248587 "Beilstein Registry Number"
xref: ChemIDplus:1225-55-4 "CAS Registry Number"
xref: KEGG DRUG:D00484 "KEGG DRUG"
is_a: CHEBI:36809
relationship: has_part CHEBI:8597
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@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(=O)CN(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H41NO6.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKQNAIYKSALPKV-PAICZPQSDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:125-03-1 "CAS Registry Number"
xref: DrugBank:DB00769 "DrugBank"
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:50851

[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" EXACT [ChemIDplus:]
synonym: "Propiomazine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Largon" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H24N2OS.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGVNGSMLNPWNNA-LEGXMKCGCY" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00777 "DrugBank"
xref: KEGG COMPOUND:C07384 "KEGG COMPOUND"
xref: Beilstein:3783816 "Beilstein Registry Number"
xref: ChemIDplus:1240-15-9 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:8491

[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}-4-chloroisoindolin-1-one hydrochloride hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Geodon" EXACT BRAND_NAME [DrugBank:]
synonym: "Ziprasidone hydrochloride monohydrate" EXACT [ChemIDplus:]
synonym: "C21H21ClN4OS.H2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H24Cl2N4O2S" RELATED FORMULA [ChEBI:]
synonym: "[H+].O.[Cl-].Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21ClN4OS.Cl.H2O.H/h23H;1h;;/q;-1;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCBZSCBNOOIHFP-FZTBOSBJCJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00246 "DrugBank"
xref: KEGG DRUG:D01939 "KEGG DRUG"
xref: KEGG DRUG:138982-67-9 "CAS Registry Number"
xref: ChemIDplus:138982-67-9 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:10119
is_a: CHEBI:35505

[Term]
id: CHEBI:8462
name: promethazine hydrochloride
def: "The hydrochloride salt of promethazine." []
synonym: "10-(3-Dimethylaminoisopropyl)phenothiazine hydrochloride" EXACT [ChemIDplus:]
synonym: "Fenergan" EXACT BRAND_NAME [DrugBank:]
synonym: "(+-)-10-(2-(Dimethylamino)propyl)phenothiazine monohydrochloride" EXACT [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" EXACT [ChemIDplus:]
synonym: "C17H20N2S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H21ClN2S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CC(CN1c2ccccc2Sc3ccccc13)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H20N2S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXPDBLUZJRXNNZ-HAECUVCECM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01069 "DrugBank"
xref: ChemIDplus:58-33-3 "CAS Registry Number"
xref: Beilstein:4166397 "Beilstein Registry Number"
xref: KEGG DRUG:D00480 "KEGG DRUG"
xref: CiteXplore:6196640 "PubMed citation"
relationship: has_part CHEBI:8461
is_a: CHEBI:36807

[Term]
id: CHEBI:9655
name: trazodone hydrochloride
def: "A hydrochloride that has formula C19H22ClN5O.HCl." []
synonym: "2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-s-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride" EXACT [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" EXACT [ChemIDplus:]
synonym: "C19H22ClN5O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H23Cl2N5O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H22ClN5O.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHHDIOKRWWOXMT-CDODNDJKCU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00656 "DrugBank"
xref: Beilstein:5688374 "Beilstein Registry Number"
xref: KEGG DRUG:D00820 "KEGG DRUG"
xref: ChemIDplus:25332-39-2 "CAS Registry Number"
is_a: CHEBI:36807

[Term]
id: CHEBI:9654
name: trazodone
alt_id: CHEBI:126401
def: "A trazodone hydrochloride that has formula C19H22ClN5O." []
synonym: "Trazodone" EXACT [KEGG COMPOUND:]
synonym: "trazodona" EXACT INN [ChEBI:]
synonym: "trazodone" RELATED INN [ChEBI:]
synonym: "trazodonum" EXACT 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: "C19H22ClN5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(c1)N2CCN(CCCN3N=C4C=CC=CN4C3=O)CC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHLBKPHSAVXXEF-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00656 "DrugBank"
xref: ChemIDplus:19794-93-5 "CAS Registry Number"
xref: Patent:US3381009 "Patent"
xref: Beilstein:628010 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07156 "KEGG COMPOUND"
is_a: CHEBI:46845
is_a: CHEBI:46848
is_a: CHEBI:46746
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:37887
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50949
is_a: CHEBI:9655
is_a: CHEBI:36588

[Term]
id: CHEBI:9712
name: triflupromazine hydrochloride
def: "A hydrochloride that has formula C18H19F3N2S.HCl." []
synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine monohydrochloride" EXACT [ChemIDplus:]
synonym: "Triflupromazine HCl" EXACT [ChemIDplus:]
synonym: "10-(3-Dimethylaminopropyl)-2-(trifluoromethyl)phenothiazine hydrochloride" EXACT [ChemIDplus:]
synonym: "Fluopromazine monohydrochloride" EXACT [ChemIDplus:]
synonym: "Triflupromazine hydrochloride" EXACT [ChemIDplus:]
synonym: "Triflupromazine monohydrochloride" EXACT [ChemIDplus:]
synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trifluopromazine hydrochloride" EXACT [ChemIDplus:]
synonym: "C18H19F3N2S.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H19F3N2S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTNWXGFYRHWUKG-CMNVSTOECH" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00800 "KEGG DRUG"
xref: DrugBank:DB00508 "DrugBank"
xref: ChemIDplus:1098-60-8 "CAS Registry Number"
xref: Beilstein:3801519 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:9711

[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" EXACT [ChemIDplus:]
synonym: "1-Methyl-3-(thioxanthen-9-ylmethyl)piperidine hydrochloride monohydrate" EXACT [ChemIDplus:]
synonym: "Methixene hydrochloride hydrate" EXACT [KEGG DRUG:]
synonym: "C20H26ClNOS" RELATED FORMULA [ChEBI:]
synonym: "C20H23NS.HCl.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].O.[Cl-].CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H23NS.Cl.H2O.H/h;1h;;/q;-1;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAOHHYUBMJLHNC-DBELAQCYCS" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00340 "DrugBank"
xref: ChemIDplus:7081-40-5 "CAS Registry Number"
xref: KEGG DRUG:D01871 "KEGG DRUG"
relationship: has_part CHEBI:51024
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Apomorphine HCl" EXACT [ChemIDplus:]
synonym: "6abeta-Aporphine-10,11-diol hydrochloride hemihydrate" EXACT [ChemIDplus:]
synonym: "Apomorphin hydrochlorid wasser (2/1)" EXACT [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-c4cccc(CCN1C)c24.[H][C@]56Cc7ccc(O)c(O)c7-c8cccc(CCN5C)c68" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C17H17NO2.2ClH.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/f2C17H17NO2.2Cl.H2O.2H/h;;2*1h;;;/q;;2*-1;;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXWQXGNFZLHLHQ-UFPBJQAHDW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02004 "KEGG DRUG"
xref: ChemIDplus:41372-20-7 "CAS Registry Number"
xref: DrugBank:DB00714 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:48538
is_a: CHEBI:35505

[Term]
id: CHEBI:51037
name: epinastine hydrochloride
def: "A hydrochloride that has formula C16H15N3.HCl." []
synonym: "C16H15N3.HCl" RELATED FORMULA [ChEBI:]
synonym: "C16H16ClN3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].NC1=NCC2N1c3ccccc3Cc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H15N3.Cl.H/h17H2;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKXSGUIOOQPGAF-UUTUVYQXCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3576207 "Beilstein Registry Number"
xref: DrugBank:DB00751 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:51032

[Term]
id: CHEBI:51040
name: minaprine hydrochloride
def: "A hydrochloride that has formula C17H22N4O.2HCl." []
synonym: "Minaprine HCl" EXACT [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" EXACT [ChemIDplus:]
synonym: "Minaprine dihydrochloride" EXACT [ChemIDplus:]
synonym: "3-(2-Morpholinoethylamino)-4-methyl-6-phenylpyridazine dihydrochloride" EXACT [ChemIDplus:]
synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine dihydrochloride" EXACT [ChemIDplus:]
synonym: "C17H22N4O.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H24Cl2N4O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].Cc1cc(nnc1NCCN2CCOCC2)-c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H22N4O.2Cl.2H/h18H;2*1h;;/q;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNUCGROXDZMCJI-HBXVQTEKCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25953-17-7 "CAS Registry Number"
xref: Beilstein:6024029 "Beilstein Registry Number"
xref: KEGG DRUG:D05040 "KEGG DRUG"
xref: DrugBank:DB00805 "DrugBank"
relationship: has_part CHEBI:51038
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" EXACT [ChemIDplus:]
synonym: "Desmethylimipramine monohydrochloride" EXACT [ChemIDplus:]
synonym: "Desmethylimipramine hydrochloride" EXACT [ChemIDplus:]
synonym: "Desimipramine, hydrochloride" EXACT [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" EXACT [ChemIDplus:]
synonym: "N-(gamma-Methylaminopropyl)iminodibenzyl hydrochloride" EXACT [ChemIDplus:]
synonym: "DMI hydrochloride" EXACT [ChemIDplus:]
synonym: "Desipramine monohydrochloride" EXACT [ChemIDplus:]
synonym: "Demethylimipramine hydrochloride" EXACT [ChemIDplus:]
synonym: "Desipramine HCl" EXACT [ChemIDplus:]
synonym: "Desmethylimipramine chloride" EXACT [ChemIDplus:]
synonym: "Imipraminedemethyl hydrochloride" EXACT [ChemIDplus:]
synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:]
synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CNCCCN1c2ccccc2CCc3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H22N2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAEWZDYWZHIUCT-CEEGOLGHCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58-28-6 "CAS Registry Number"
xref: KEGG DRUG:D00812 "KEGG DRUG"
xref: DrugBank:DB01151 "DrugBank"
xref: Beilstein:4166006 "Beilstein Registry Number"
relationship: has_part CHEBI:47781
is_a: CHEBI:36807

[Term]
id: CHEBI:51045
name: cyclizine hydrochloride
def: "A hydrochloride that has formula C18H23ClN2." []
synonym: "1-(Diphenylmethyl)-4-methylpiperazine monohydrochloride" EXACT [ChemIDplus:]
synonym: "1-(diphenylmethyl)-4-methylpiperazine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclizine HCl" EXACT [ChemIDplus:]
synonym: "C18H23ClN2" RELATED FORMULA [ChEBI:]
synonym: "C18H22N2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CN1CCN(CC1)C(c2ccccc2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H22N2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKPBEPCQTDRZSE-CEEGOLGHCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3743457 "Beilstein Registry Number"
xref: KEGG DRUG:D03622 "KEGG DRUG"
xref: ChemIDplus:303-25-3 "CAS Registry Number"
xref: DrugBank:DB01176 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:3994

[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" EXACT [ChemIDplus:]
synonym: "Dihydromorphinone hydrochloride" EXACT [ChemIDplus:]
synonym: "Hydromorphone HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19NO3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHILEZUETWRSHC-WOLOXKOXDI" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00327 "DrugBank"
xref: Beilstein:4731289 "Beilstein Registry Number"
xref: KEGG DRUG:D00839 "KEGG DRUG"
xref: ChemIDplus:71-68-1 "CAS Registry Number"
relationship: has_part CHEBI:5790
is_a: CHEBI:36807

[Term]
id: CHEBI:9087
name: selegiline hydrochloride
def: "A hydrochloride that has formula C13H18NCl." []
synonym: "(-)-phenylisopropylmethylpropynylamine" EXACT [ChemIDplus:]
synonym: "Selegiline hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Selegiline HCl" EXACT [ChemIDplus:]
synonym: "Zelapar" EXACT BRAND_NAME [DrugBank:]
synonym: "Eldepryl" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "selegiline hydrochloride" RELATED INN [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H18N.Cl/h14H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYETZZCWLLUHIJ-OFVZOEQFDX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00785 "KEGG DRUG"
xref: Beilstein:6001504 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07948 "KEGG COMPOUND"
xref: DrugBank:DB01037 "DrugBank"
xref: ChemIDplus:14611-52-0 "CAS Registry Number"
xref: KEGG COMPOUND:14611-52-0 "CAS Registry Number"
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:48560
relationship: has_role CHEBI:38623
relationship: has_part CHEBI:50350
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Mianserine hydrochloride" EXACT [ChemIDplus:]
synonym: "Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, monohydrochloride" EXACT [ChemIDplus:]
synonym: "C18H21ClN2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN1CCN2C(C1)c3ccccc3Cc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H20N2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNPFMWCWRVTGKJ-XEBXSSQDCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4280594 "Beilstein Registry Number"
xref: KEGG DRUG:D01358 "KEGG DRUG"
xref: DrugBank:DB06148 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:51137

[Term]
id: CHEBI:9944
name: venlafaxine hydrochloride
def: "A hydrochloride that has formula C17H27NO2.HCl." []
synonym: "Wy 45030" EXACT [ChemIDplus:]
synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-1-(alpha-((Dimethylamino)methyl)-p-methoxybenzyl)cyclohexanol hydrochloride" EXACT [ChemIDplus:]
synonym: "Venlafaxine HCl" EXACT [ChemIDplus:]
synonym: "C17H27NO2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H27NO2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYRYFNHXARDNFZ-GWWGFTPOCM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00821 "KEGG DRUG"
xref: Beilstein:4240401 "Beilstein Registry Number"
xref: ChemIDplus:99300-78-4 "CAS Registry Number"
xref: DrugBank:DB00285 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:9943

[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" EXACT [ChemIDplus:]
synonym: "Uroxatral" EXACT 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)C3CCCO3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H27N5O4.Cl.H/h21H,20H2;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTNKWDJILNVLGX-MYNJUFDXCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81403-68-1 "CAS Registry Number"
xref: KEGG DRUG:D01692 "KEGG DRUG"
xref: Beilstein:6034829 "Beilstein Registry Number"
xref: DrugBank:DB00346 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:51141

[Term]
id: CHEBI:8449
name: procyclidine hydrochloride
def: "A hydrochloride that has formula C19H29NO.HCl." []
synonym: "Tricyclamol hydrochloride" EXACT [ChemIDplus:]
synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-Procyclidine hydrochloride" EXACT [ChemIDplus:]
synonym: "1-cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "C19H29NO.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H29NO.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFSPFXJSEHCTTR-NITIIANTCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4039815 "Beilstein Registry Number"
xref: DrugBank:DB00387 "DrugBank"
xref: KEGG DRUG:D00782 "KEGG DRUG"
xref: ChemIDplus:1508-76-5 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:8448

[Term]
id: CHEBI:51148
name: pramipexole hydrochloride anhydrou
def: "A hydrochloride that has formula C10H17N3S.2ClH." []
synonym: "(6S)-N(6)-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pramipexole dihydrochloride" EXACT [ChemIDplus:]
synonym: "C10H17N3S.2ClH" RELATED FORMULA [ChemIDplus:]
synonym: "C10H19Cl2N3S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H17N3S.2Cl.2H/h11H2;2*1h;;/q;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMNWXHSYPXQFSK-ZVVSYCDQDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:104632-25-9 "CAS Registry Number"
xref: Beilstein:6491969 "Beilstein Registry Number"
xref: DrugBank:DB00413 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:8356

[Term]
id: CHEBI:51147
name: pramipexole hydrochloride
synonym: "[H+].[H+].O.[Cl-].[Cl-].CCCN[C@H]1CCc2nc(N)sc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H17N3S.2Cl.H2O.2H/h11H2;2*1h;;;/q;2*-1;;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=APVQOOKHDZVJEX-VNBKSWFIDU" EXACT InChIKey [ChEBI:]
relationship: has_part CHEBI:8356
is_a: CHEBI:35505
relationship: has_part CHEBI:51148

[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" EXACT [ChemIDplus:]
synonym: "1-Isopropylamino-3-(1-naphthoxy)-propan-2-ol-hydrochloride" EXACT [ChemIDplus:]
synonym: "(+-)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "1-(Isopropylamino)-3-(1-naphthoxy)-propan-2-ol hydrochloride" EXACT [ChemIDplus:]
synonym: "1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "C16H21NO2.HCl" RELATED FORMULA [ChEBI:]
synonym: "C16H22ClNO2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CC(C)NCC(O)COc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H21NO2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMRUPTIKESYGQW-JCFWOXMLCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:318-98-9 "CAS Registry Number"
xref: Beilstein:4164259 "Beilstein Registry Number"
xref: DrugBank:DB00571 "DrugBank"
xref: KEGG DRUG:D00483 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:8499

[Term]
id: CHEBI:51161
name: dexpropranolol hydrochloride
def: "A hydrochloride that has formula C16H21NO2.HCl." []
synonym: "Dexpropranolol HCl" EXACT [ChemIDplus:]
synonym: "(+)-1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "D-Propranolol hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H21NO2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMRUPTIKESYGQW-ARWIFYIJDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5780491 "Beilstein Registry Number"
xref: Beilstein:5780493 "Beilstein Registry Number"
xref: DrugBank:DB00571 "DrugBank"
xref: ChemIDplus:13071-11-9 "CAS Registry Number"
xref: KEGG DRUG:D03729 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:8736

[Term]
id: CHEBI:8498
name: dextropropoxyphene hydrochloride
def: "A hydrochloride that has formula C22H29NO2.HCl." []
synonym: "Propoxyphene HCl" EXACT [ChemIDplus:]
synonym: "(+)-Propoxyphene hydrochloride" EXACT [ChemIDplus:]
synonym: "(2S,3R)-(+)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanol propionate (ester) hydrochloride" EXACT [ChemIDplus:]
synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane hydrochloride" EXACT [ChemIDplus:]
synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol propionate hydrochloride" EXACT [ChemIDplus:]
synonym: "d-Propoxyphene monohydrochloride" EXACT [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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29NO2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMQBBUPJKANITL-ZSIJKSFRDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3921442 "Beilstein Registry Number"
xref: KEGG DRUG:D00482 "KEGG DRUG"
xref: DrugBank:DB00647 "DrugBank"
xref: ChemIDplus:1639-60-7 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:51173

[Term]
id: CHEBI:51178
name: levopropoxyphene hydrochloride
def: "A hydrochloride that has formula C22H29NO2.HCl." []
synonym: "L-Propoxyphene hydrochloride" EXACT [ChemIDplus:]
synonym: "Levopropoxyphene HCl" EXACT [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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29NO2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMQBBUPJKANITL-MIMCGHHPDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1596-70-9 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:51174

[Term]
id: CHEBI:7455
name: nalbuphine hydrochloride
def: "A hydrochloride that has formula C21H27NO4.HCl." []
synonym: "N-Cyclobutylmethyl-14-hydroxydihydronormorphine hydrochloride" EXACT [ChemIDplus:]
synonym: "Nalbuphine HCl" EXACT [ChemIDplus:]
synonym: "17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalbufina clorhidrato" EXACT [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(CCN3CC6CCC6)c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H27NO4.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZLZPSJXMWGIFH-CSUYAHMVDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:6761124 "Beilstein Registry Number"
xref: ChemIDplus:23277-43-2 "CAS Registry Number"
xref: DrugBank:DB00844 "DrugBank"
xref: KEGG DRUG:D00843 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:7454

[Term]
id: CHEBI:8604
name: pseudoephedrine hydrochloride
def: "A hydrochloride that has formula C10H15NO.HCl." []
synonym: "D-Pseudoephedrine hydrochloride" EXACT [ChemIDplus:]
synonym: "L(+)-Pseudoephedrine hydrochloride" EXACT [ChemIDplus:]
synonym: "d-Pseudoephedrine hydrochloride" EXACT [ChemIDplus:]
synonym: "d-(alpha-(1-Methylamino)ethyl)benzyl alcohol hydrochloride" EXACT [ChemIDplus:]
synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Pseudoephedrine hydrochloride" EXACT [ChemIDplus:]
synonym: "C10H15NO.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C10H16ClNO" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN[C@@H](C)[C@@H](O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15NO.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BALXUFOVQVENIU-WUKQPHDLDV" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00852 "DrugBank"
xref: ChemIDplus:345-78-8 "CAS Registry Number"
xref: Beilstein:3915112 "Beilstein Registry Number"
xref: KEGG DRUG:D00485 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:51209

[Term]
id: CHEBI:51213
name: pivmecillinam hydrochloride
def: "A hydrochloride that has formula C21H34ClN3O5S." []
synonym: "Selexid" EXACT 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" EXACT BRAND_NAME [ChemIDplus:]
synonym: "pivmecilinamo clorhidrato" EXACT [ChemIDplus:]
synonym: "amdinocillin pivoxil hydrochloride" EXACT [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])N3CCCCCC3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H33N3O5S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHPXMYLONAGUPC-JIYPJSMFDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32887-03-9 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:51210

[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: "1-Isopropylamino-3-(o-allylphenoxy)-2-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "Alprenolol HCl" EXACT [ChemIDplus:]
synonym: "1-(2-Allylphenoxy)-3-isopropylamino-2-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "C15H23NO2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CC(C)NCC(O)COc1ccccc1CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H23NO2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRCPAXJDDNWJBI-UCRUUWOHCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13707-88-5 "CAS Registry Number"
xref: KEGG DRUG:D01182 "KEGG DRUG"
xref: DrugBank:DB00866 "DrugBank"
xref: Beilstein:4029431 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:100822

[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" EXACT [ChemIDplus:]
synonym: "Naratriptan HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H25N3O2S.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWEZYKMQFAUBTD-IIOCZDRCCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:7786629 "Beilstein Registry Number"
xref: ChemIDplus:143388-64-1 "CAS Registry Number"
xref: KEGG DRUG:D00674 "KEGG DRUG"
xref: DrugBank:DB00952 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:7478

[Term]
id: CHEBI:7857
name: oxybutynin chloride
def: "A hydrochloride that has formula C22H31NO3.HCl." []
synonym: "4-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride" EXACT [ChemIDplus:]
synonym: "4-(diethylamino)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolate hydrochloride" EXACT [ChemIDplus:]
synonym: "C22H31NO3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C22H32ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H31NO3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWIJYDAEGSIQPZ-KOEPISDTCW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00722 "KEGG DRUG"
xref: ChemIDplus:1508-65-2 "CAS Registry Number"
xref: DrugBank:DB01062 "DrugBank"
xref: Beilstein:4833152 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:7856

[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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H31NO3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWIJYDAEGSIQPZ-VJCWIIIVDN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D04057 "KEGG DRUG"
xref: ChemIDplus:230949-16-3 "CAS Registry Number"
xref: DrugBank:DB01062 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:51329

[Term]
id: CHEBI:7495
name: nefazodone hydrochloride
def: "A hydrochloride that has formula C25H32ClN5O2.HCl." []
synonym: "Nefazodone HCl" EXACT [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" EXACT [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-].CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H32ClN5O2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYCKFEBIOUQECE-KJIVEEHOCT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00819 "KEGG DRUG"
xref: Beilstein:4636943 "Beilstein Registry Number"
xref: DrugBank:DB01149 "DrugBank"
xref: ChemIDplus:82752-99-6 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:7494

[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" EXACT [ChemIDplus:]
synonym: "Terazosin monohydrochloride dihydrate" EXACT [ChemIDplus:]
synonym: "C19H25N5O4.2H2O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C19H30ClN5O6" RELATED FORMULA [ChEBI:]
synonym: "[H+].O.O.[Cl-].COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H25N5O4.Cl.2H2O.H/h20H2;1h;;;/q;-1;;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZMOFYDMGFQZLS-UWVLBHHNCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70024-40-7 "CAS Registry Number"
xref: DrugBank:DB01162 "DrugBank"
xref: KEGG DRUG:D00610 "KEGG DRUG"
xref: Patent:DE2831112 "Patent"
xref: Patent:US4251532 "Patent"
is_a: CHEBI:36807
is_a: CHEBI:35505
relationship: has_part CHEBI:9445

[Term]
id: CHEBI:31847
name: midodrine hydrochloride
def: "A hydrochloride that has formula C12H18N2O4.HCl." []
synonym: "(+-)-1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol hydrochloride" EXACT [ChemIDplus:]
synonym: "(+-)-2-Amino-N-(beta-hydroxy-2,5-dimethoxyphenethyl)acetamide monohydrochloride" EXACT [ChemIDplus:]
synonym: "Midodrine HCl" EXACT [ChemIDplus:]
synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-Midodrine hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N2O4.Cl.H/h14H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGCQZNBCJBRZDT-XOWYAIGSCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3092-17-9 "CAS Registry Number"
xref: DrugBank:DB00211 "DrugBank"
xref: KEGG DRUG:D01307 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:6933

[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" EXACT [ChemIDplus:]
synonym: "2-[4-(2-furoyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline hydrochloride" EXACT [ChemIDplus:]
synonym: "Prazosin clorhidrato" EXACT [ChemIDplus:]
synonym: "Prazosin HCl" EXACT [ChemIDplus:]
synonym: "C19H22ClN5O4" RELATED FORMULA [ChEBI:]
synonym: "C19H21N5O4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H21N5O4.Cl.H/h20H2;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFXFYZULCQKPIP-OARYVQBCCL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00457 "DrugBank"
xref: ChemIDplus:19237-84-4 "CAS Registry Number"
xref: Beilstein:4303561 "Beilstein Registry Number"
xref: KEGG DRUG:D00609 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:8364

[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" EXACT [ChemIDplus:]
synonym: "C21H32ClN5O2" RELATED FORMULA [ChEBI:]
synonym: "C21H31N5O2.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H31N5O2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RICLFGYGYQXUFH-DYKJTKNQCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33386-08-2 "CAS Registry Number"
xref: DrugBank:DB00490 "DrugBank"
xref: KEGG DRUG:D00702 "KEGG DRUG"
xref: Beilstein:5369604 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:3223

[Term]
id: CHEBI:7859
name: oxycodone hydrochloride
def: "A hydrochloride that has formula C18H22ClNO4." []
synonym: "Oxycodone HCl" EXACT [ChemIDplus:]
synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one hydrochloride" EXACT [ChemIDplus:]
synonym: "Dihydrone hydrochloride" EXACT [ChemIDplus:]
synonym: "14-Hydroxydihydrocodeinone hydrochloride" EXACT [ChemIDplus:]
synonym: "Dihydroxycodeinone hydrochloride" EXACT [ChemIDplus:]
synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrooxycodeinone hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H21NO4.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUZQPDBAOYKNLO-AEFGKYCMDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08026 "KEGG COMPOUND"
xref: ChemIDplus:124-90-3 "CAS Registry Number"
xref: KEGG DRUG:D00847 "KEGG DRUG"
xref: DrugBank:DB00497 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:7852

[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" EXACT [ChemIDplus:]
synonym: "5-(3-tert-Butylamino-2-hydroxy-propoxy)-3,4-dihydro-2(1H)-chinolinon-hydrochlorid" EXACT [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" EXACT [ChemIDplus:]
synonym: "Carteolol HCl" EXACT [ChemIDplus:]
synonym: "5-(2-Hydroxy-3-tert-butylamino)propoxy-3,4-dihydrocarbostyril hydrochloride" EXACT [ChemIDplus:]
synonym: "C16H25ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "C16H24N2O3.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[Cl-].CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H24N2O3.Cl.H/h18H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYBXRCFPOTXTJF-KHWHJTHRCA" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00521 "DrugBank"
xref: KEGG DRUG:D00599 "KEGG DRUG"
xref: ChemIDplus:51781-21-6 "CAS Registry Number"
xref: Beilstein:5784965 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:3437

[Term]
id: CHEBI:9710
name: trifluoperazine hydrochloride
def: "A hydrochloride that has formula C21H24F3N3S.2HCl." []
synonym: "Trifluoperazine dihydrochloride" EXACT [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" EXACT [ChemIDplus:]
synonym: "Trifluoperazine HCl" EXACT [ChemIDplus:]
synonym: "Trifluoroperazine dihydrochloride" EXACT [ChemIDplus:]
synonym: "Trifluperazine dihydrochloride" EXACT [ChemIDplus:]
synonym: "C21H24F3N3S.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C21H26Cl2F3N3S" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H24F3N3S.2Cl.2H/h;2*1h;;/q;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXDAOUXDMHXPDI-MTLOIKDACV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00799 "KEGG DRUG"
xref: DrugBank:DB00831 "DrugBank"
xref: Beilstein:3820024 "Beilstein Registry Number"
xref: ChemIDplus:440-17-5 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:45951

[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" EXACT [ChemIDplus:]
synonym: "N3,N3,N6,N6-tetramethyl-3,6-Acridinediamine hydrochloride(1:1)" EXACT [ChEBI:]
synonym: "Rhoduline Orange" EXACT [ChemIDplus:]
synonym: "C17H19N3.ClH" RELATED FORMULA [ChemIDplus:]
synonym: "C17H20ClN3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19N3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSTHNGLPHBTRMB-AWFXTYRHCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65-61-2 "CAS Registry Number"
xref: Beilstein:3575587 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_role CHEBI:51217
is_a: CHEBI:51803
relationship: has_part CHEBI:52788

[Term]
id: CHEBI:51742
name: acridine yellow
def: "An aminoacridine that has formula C15H16ClN3." []
synonym: "2,7-Dimethyl-3,6-acridinediamine monohydrochloride" EXACT [ChemIDplus:]
synonym: "2,7-dimethylacridine-3,6-diamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Diamino-2,7-dimethylacridine hydrochloride" EXACT [ChemIDplus:]
synonym: "C15H16ClN3" RELATED FORMULA [ChEBI:]
synonym: "C15H15N3.ClH" RELATED FORMULA [ChemIDplus:]
synonym: "[H+].[Cl-].Cc1cc2cc3cc(C)c(N)cc3nc2cc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H15N3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGLGAKMTYHWWKW-AIHKSSKACI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:135-49-9 "CAS Registry Number"
xref: Beilstein:3734552 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_role CHEBI:51217
is_a: CHEBI:51803
relationship: has_part CHEBI:52789

[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" EXACT [ChemIDplus:]
synonym: "quinacrine mustard dihydrochloride" EXACT [ChemIDplus:]
synonym: "ICR 10" EXACT [ChemIDplus:]
synonym: "C23H30Cl5N3O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[Cl-].[Cl-].COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H28Cl3N3O.2Cl.2H/h27H;2*1h;;/q;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JETDZFFCRPFPDH-MLUFLJINCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3819822 "Beilstein Registry Number"
xref: ChemIDplus:4213-45-0 "CAS Registry Number"
relationship: has_role CHEBI:24853
relationship: has_part CHEBI:37595
is_a: CHEBI:36807

[Term]
id: CHEBI:31836
name: methylphenidate hydrochloride
def: "A hydrochloride that has formula C14H19NO2.HCl." []
synonym: "methylphenidate HCl" EXACT [ChemIDplus:]
synonym: "Metadate" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Ritalin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Concerta" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "methylphenidylacetate hydrochloride" EXACT [ChemIDplus:]
synonym: "Centedrin" EXACT 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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20NO2.Cl/h15H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUMYIBMBTDDLNG-BQNPWCALCL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01296 "KEGG DRUG"
xref: Beilstein:6492989 "Beilstein Registry Number"
xref: ChemIDplus:298-59-9 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:51856
relationship: has_role CHEBI:35337

[Term]
id: CHEBI:51876
name: auramine hydrochloride
def: "A hydrochloride that has formula C17H21N3." []
synonym: "4,4'-Bis(dimethylamino)-benzhydrylidenimine hydrochloride" EXACT [ChemIDplus:]
synonym: "Auramin" EXACT [ChemIDplus:]
synonym: "(Tetramethyldiamino)diphenylketoimine hydrochloride" EXACT [ChemIDplus:]
synonym: "4:4'-Bis(dimethylamino)benzophenone-imine hydrochloride" EXACT [ChemIDplus:]
synonym: "1,1-Bis(p-dimethylaminophenyl)methylenimine hydrochloride" EXACT [ChEBI:]
synonym: "Auramine Yellow" EXACT [ChemIDplus:]
synonym: "4,4'-carbonimidoylbis(N,N-dimethylaniline) hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylamine), monohydrochloride" EXACT [ChemIDplus:]
synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:]
synonym: "[H+].[Cl-].CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H21N3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSCQDDRPFHTIRL-YNRKWPDDCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2465-27-2 "CAS Registry Number"
xref: ChemIDplus:2465-27-2 "CAS Registry Number"
xref: Beilstein:4030061 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:51874

[Term]
id: CHEBI:2969
name: bacampicillin hydrochloride
def: "The hydrochloride salt of bacampicillin." []
synonym: "bacampicillin HCl" EXACT [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)c3ccccc3)C(=O)OC(C)OC(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H27N3O7S.Cl.H/h23H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWVTXAGTHUECPN-FJXIYCCBDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:37661-08-8 "CAS Registry Number"
xref: Beilstein:5721919 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08123 "KEGG COMPOUND"
xref: CiteXplore:464583 "PubMed citation"
xref: KEGG DRUG:37661-08-8 "CAS Registry Number"
xref: KEGG COMPOUND:37661-08-8 "CAS Registry Number"
xref: KEGG DRUG:D00927 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:2968

[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" EXACT [ChEBI:]
synonym: "5,5'-(4,7-Diazadecamethylene)-bis(3,8-diamino-6-phenylphenanthridinium) dichloride dihydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H46N8.4Cl.2H/h44-45H;4*1h;;/q+2;4*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTSMOYLSFUBTMV-PNVLDCCWCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61926-22-5 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:42478
relationship: has_role CHEBI:24853
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52843

[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" EXACT [ChEBI:]
synonym: "C24H38Cl4N4" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cl.Cl.Cl.CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XREPHSYKOHUZPZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36807
relationship: has_part CHEBI:134778
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBGKIVBTDNVGQM-XFRAEFFKBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3847468 "Beilstein Registry Number"
xref: ChemIDplus:63087-59-2 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:52166

[Term]
id: CHEBI:34993
name: talampicillin hydrochloride
def: "A hydrochloride that has formula C24H23N3O6S.HCl." []
synonym: "Talampicillin hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Talampicillin HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H23N3O6S.Cl.H/h26H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAZSYTCTHYSIAO-JSEAGFMKDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:39878-70-1 "CAS Registry Number"
xref: KEGG DRUG:D02201 "KEGG DRUG"
xref: Beilstein:5403837 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13978 "KEGG COMPOUND"
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:9391

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H34N2O.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXBBWYGMTNAYNM-JQCJHCSWCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68099-86-5 "CAS Registry Number"
xref: Beilstein:6460230 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:3061

[Term]
id: CHEBI:52715
name: bepridil hydrochloride monohydrate
alt_id: CHEBI:3062
alt_id: CHEBI:52714
def: "The hydrochloride monohydrate of bepridril." []
synonym: "Bepridil hydrochloride hydrate" EXACT [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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H34N2O.Cl.H2O.H/h;1h;;/q;-1;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEECHQPWQHYEDE-XAPRFMISCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8664991 "Beilstein Registry Number"
xref: KEGG DRUG:74764-40-2 "CAS Registry Number"
xref: ChemIDplus:74764-40-2 "CAS Registry Number"
xref: KEGG DRUG:D00631 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:3061
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H38N2O4.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOQPXTMNIUCOSY-ASEDLTBNCT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:152-11-4 "CAS Registry Number"
xref: KEGG DRUG:D00619 "KEGG DRUG"
xref: Beilstein:3647093 "Beilstein Registry Number"
xref: ChemIDplus:152-11-4 "CAS Registry Number"
xref: DrugBank:DB00661 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:9948

[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" EXACT [ChemIDplus:]
synonym: "1-Benzyl-4-((5,6-dimethoxy-1-indanon)-2-yl)methylpiperidine hcl" EXACT [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" EXACT [ChemIDplus:]
synonym: "Donepezil hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "Donepezil hydrochloride" EXACT [ChemIDplus:]
synonym: "C24H29NO3.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C24H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].COc1cc2CC(CC3CCN(CC3)Cc3ccccc3)C(=O)c2cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H29NO3.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWAIAVWHZJNZQQ-FTBWJZELCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:120011-70-3 "CAS Registry Number"
xref: KEGG DRUG:120011-70-3 "CAS Registry Number"
xref: KEGG DRUG:D00670 "KEGG DRUG"
xref: Beilstein:7062905 "Beilstein Registry Number"
xref: DrugBank:DB00843 "DrugBank"
is_a: CHEBI:26151
relationship: has_parent_hydride CHEBI:37910
is_a: CHEBI:3992
relationship: has_role CHEBI:38462
is_a: CHEBI:36807
relationship: has_part CHEBI:53289

[Term]
id: CHEBI:53308
name: poly\{3-[(S)-5-amino-5-carboxyl-3-oxapentyl]-2,5-thiophenylene hydrochloride\}
def: "A polymer 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: "POWT" EXACT [SUBMITTER:]
synonym: "(C9H12ClNO3S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53222
is_a: CHEBI:36807

[Term]
id: CHEBI:53305
name: poly(allylamine hydrochloride)
def: "A polymer composed of propan-1-amine hydrochloride units." []
synonym: "PAH" RELATED [SUBMITTER:]
synonym: "poly(prop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propen-1-amine, hydrochloride, homopolymer" EXACT [ChemIDplus:]
synonym: "Allylamine, hydrochloride, homopolymer" EXACT [ChemIDplus:]
synonym: "2-Propen-1-amine, hydrochloride (1:1), homopolymer" EXACT [ChemIDplus:]
synonym: "poly(allylaminehydrochloride)" EXACT [SUBMITTER:]
synonym: "(C3H8ClN)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:71550-12-4 "CAS Registry Number"
xref: Beilstein:8828228 "Beilstein Registry Number"
is_a: CHEBI:53242
is_a: CHEBI:36807

[Term]
id: CHEBI:53342
name: poly(diallylmethylammonium chloride)
def: "A polymer 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: "polydiallylmethylammonium chloride" EXACT [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:53367
name: 1-benzyl-2-chloromethylimidazole hydrochloride
def: "The hydrochloride salt of 1-benzyl-2-chloromethylimidazole." []
synonym: "chlormethylimidazoline HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H11ClN2.ClH/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10;/h1-7H,8-9H2;1H/fC11H11ClN2.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOOCHXMDSFPOGL-PSBNESKPCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3723578 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:53432

[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" EXACT [ChemIDplus:]
synonym: "4-(m-Ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazoline monohydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H23N3O4.Cl.H/h25H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTTBEUCJPZQMDZ-VSPLDZCPCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:183319-69-9 "CAS Registry Number"
xref: Beilstein:8813963 "Beilstein Registry Number"
xref: KEGG DRUG:183319-69-9 "CAS Registry Number"
xref: KEGG DRUG:D04023 "KEGG DRUG"
xref: DrugBank:DB00530 "DrugBank"
is_a: CHEBI:36807
relationship: has_part CHEBI:114785
relationship: has_role CHEBI:37699
relationship: has_role CHEBI:35610

[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" EXACT [ChemIDplus:]
synonym: "N-(1-naphthyl)ethane-1,2-diaminium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-1-Naphthalenyl-1,2-ethanediamine dihydrochloride" EXACT [ChemIDplus:]
synonym: "Marshall's reagent" EXACT [SUBMITTER:]
synonym: "N-(1-Naphthyl)ethylenediamine.2HCl" EXACT [SUBMITTER:]
synonym: "N-(1-Napthyl)ethylene diamine dihydrochloride" EXACT [ChemIDplus:]
synonym: "C12H16Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H16N2.2Cl/h13-14H;2*1h/q+2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZNYWPRCVDMOJG-PEHGYZQZCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1465-25-4 "CAS Registry Number"
xref: Gmelin:1810634 "Gmelin Registry Number"
xref: Beilstein:3707471 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:53510

[Term]
id: CHEBI:53553
name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole hydrochloride
synonym: "Cl[H].ClCC1=NCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7ClN2.ClH/c5-3-4-6-1-2-7-4;/h1-3H2,(H,6,7);1H/f/h6H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHCCHMFFNHOXEU-GJURRKJECW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36807
relationship: has_part CHEBI:53552

[Term]
id: CHEBI:53558
name: D-lysine hydrochloride
def: "The hydrochloride salt of D-lysine." []
synonym: "D-2,6-diaminohexanoic acid monohydrochloride" EXACT [ChEBI:]
synonym: "D-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-2,6-diaminohexanoic acid hydrochloride" EXACT [ChEBI:]
synonym: "D-Lys hydrochloride" EXACT [ChEBI:]
synonym: "D-lysine HCl" EXACT [ChEBI:]
synonym: "D-Lysine monohydrochloride" EXACT [ChemIDplus:]
synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.NCCCC[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m1./s1/f/h9H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVHLGVCQOALMSV-CBTYBMPFDY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10930630 "PubMed citation"
xref: ChemIDplus:7274-88-6 "CAS Registry Number"
xref: Beilstein:4356907 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:16855

[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" EXACT [ChemIDplus:]
synonym: "2'-deoxy-2',2'-difluorocytidine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxy-2',2'-difluorocytidine monohydrochloride" EXACT [ChemIDplus:]
synonym: "Gemcitabine HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H11F2N3O4.Cl.H/h12H2;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKKDEIYWILRZIA-OXKJVIRODY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01155 "KEGG DRUG"
xref: KEGG DRUG:122111-03-9 "CAS Registry Number"
xref: DrugBank:DB00441 "DrugBank"
xref: Beilstein:5386970 "Beilstein Registry Number"
xref: ChemIDplus:122111-03-9 "CAS Registry Number"
is_a: CHEBI:37143
is_a: CHEBI:36807
relationship: has_part CHEBI:175901
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:23924
relationship: has_role CHEBI:36044
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:35610

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLKAMFOFXYCYDK-CYXDXXRZBJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:18844695 "PubMed citation"
xref: ChemIDplus:10114-58-6 "CAS Registry Number"
is_a: CHEBI:36807
is_a: CHEBI:48960
relationship: has_role CHEBI:37958

[Term]
id: CHEBI:53626
name: ethylenediamine dihydrochloride
def: "The dihydrochloride of ethylenediamine." []
synonym: "Ethylenediammonium chloride" EXACT [ChemIDplus:]
synonym: "Ethylenediammonium dichloride" EXACT [ChemIDplus:]
synonym: "ethane-1,2-diamine dihydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylenediamine dihydrochloride" EXACT [ChemIDplus:]
synonym: "1,2-Diaminoethane dihydrochloride" EXACT [ChemIDplus:]
synonym: "C2H10Cl2N2" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cl[H].NCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8N2.2ClH/c3-1-2-4;;/h1-4H2;2*1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHHBFEVZJLBKEH-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3665235 "Beilstein Registry Number"
xref: ChemIDplus:333-18-6 "CAS Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:30347

[Term]
id: CHEBI:53633
name: L-lysine hydrochloride
def: "The hydrochloride salt of L-lysine" []
synonym: "L-alpha,epsilondiaminocaproic acid monohydrochloride" EXACT [ChEBI:]
synonym: "(S)-2,6-Diaminohexanoic acid monohydrochloride" EXACT [ChEBI:]
synonym: "L-lysine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cl.NCCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2.ClH/c7-4-2-1-3-5(8)6(9)10;/h5H,1-4,7-8H2,(H,9,10);1H/t5-;/m0./s1/f/h9H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVHLGVCQOALMSV-PZUHXODZDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3563889 "Beilstein Registry Number"
xref: ChemIDplus:657-27-2 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
is_a: CHEBI:36807
relationship: has_part CHEBI:18019

[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" EXACT [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" EXACT [DrugBank:]
synonym: "C17H18N4O.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C17H19ClN4O" RELATED FORMULA [ChEBI:]
synonym: "[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H18N4O.Cl.H/h18H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNYQZOVOVDSGJH-TVKSXAHICP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:122852-69-1 "CAS Registry Number"
xref: Beilstein:8455746 "Beilstein Registry Number"
xref: KEGG DRUG:D02829 "KEGG DRUG"
xref: DrugBank:DB00969 "DrugBank"
xref: KEGG DRUG:122852-69-1 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:253342
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:48279

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H27N.Cl.H/h;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKRKHXXSBDSIKQ-DCBXZTCECH" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01616 "DrugBank"
xref: DrugBank:5982-87-6 "CAS Registry Number"
xref: ChemIDplus:5982-87-6 "CAS Registry Number"
is_a: CHEBI:36807
is_a: CHEBI:46850
relationship: has_part CHEBI:518413
relationship: has_role CHEBI:53784

[Term]
id: CHEBI:55340
name: morphine hydrochloride
def: "The hydrochloride salt of morphine." []
synonym: "morphine-HCl" EXACT [ChEBI:]
synonym: "Morphine HCl" EXACT [ChemIDplus:]
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Morphine chlorhydrate" EXACT [ChemIDplus:]
synonym: "Morphine chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCKKIKBIPZJUET-VYKNHSEDBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3786605 "Beilstein Registry Number"
xref: DrugBank:DB00295 "DrugBank"
xref: ChemIDplus:52-26-6 "CAS Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
is_a: CHEBI:36807
relationship: has_part CHEBI:17303

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XELXKCKNPPSFNN-BJWPBXOKBY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:6055-06-7 "CAS Registry Number"
xref: KEGG DRUG:D02271 "KEGG DRUG"
is_a: CHEBI:35505
relationship: has_part CHEBI:55340
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:51177
relationship: has_role CHEBI:55323

[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" EXACT [ChemIDplus:]
synonym: "Anagrelide HCL" EXACT [DrugBank:]
synonym: "6,7-dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anagrelid hydrochlorid" EXACT [ChemIDplus:]
synonym: "anagrelide" RELATED INN [ChEBI:]
synonym: "anagrelida" RELATED INN [ChEBI:]
synonym: "C10H9Cl2N3O.HCl" RELATED FORMULA [ChEBI:]
synonym: "C10H8Cl3N3O" RELATED FORMULA [ChEBI:]
synonym: "Cl.Clc1ccc2N=C3NC(=O)CN3Cc2c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVWRQCIPWUCNMI-DVBYPIBECN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00261 "DrugBank"
xref: KEGG DRUG:58579-51-4 "CAS Registry Number"
xref: Beilstein:4614131 "Beilstein Registry Number"
xref: KEGG DRUG:D02933 "KEGG DRUG"
xref: ChemIDplus:58579-51-4 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:142290
relationship: has_role CHEBI:48675
relationship: has_role CHEBI:50427

[Term]
id: CHEBI:2789
name: apraclonidine hydrochloride
def: "The hydrochloride salt of apraclonidine." []
synonym: "Apraclonidine HCl" EXACT [ChemIDplus:]
synonym: "apraclonidinum" RELATED INN [DrugBank:]
synonym: "apraclonidine" RELATED INN [ChEBI:]
synonym: "2,6-Dichloro-N(1)-(2-imidazolidinylidene)-1,4-benzenediamine hydrochloride" EXACT [ChemIDplus:]
synonym: "2,6-Dichloro-N(1)-(4,5-dihydro-1H-imidazol-2-yl)-1,4-benzenediamine monohydrochloride" EXACT [ChemIDplus:]
synonym: "p-Aminoclonidine Hydrochloride" EXACT [DrugBank:]
synonym: "apraclonidina" RELATED INN [DrugBank:]
synonym: "2-((4-Amino-2,6-dichlorophenyl)imino)imidazolidine monohydrochloride" EXACT [ChemIDplus:]
synonym: "2-(4-Amino-2,6-dichlorophenylimino)imidazolidine hydrochloride" EXACT [ChemIDplus:]
synonym: "3,5-Dichloro-4-(2-imidazolidinylidenimino)aniline hydrochloride" EXACT [ChemIDplus:]
synonym: "C9H11Cl3N4" RELATED FORMULA [ChEBI:]
synonym: "C9H10Cl2N4.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTQYGBJVDRBCHC-FCPVJJALCT" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00964 "DrugBank"
xref: KEGG DRUG:73218-79-8 "CAS Registry Number"
xref: ChemIDplus:73218-79-8 "CAS Registry Number"
xref: KEGG DRUG:D01008 "KEGG DRUG"
xref: Beilstein:8802997 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:2788
relationship: has_role CHEBI:35569
relationship: has_role CHEBI:39456

[Term]
id: CHEBI:331697
name: atomoxetine hydrochloride
def: "The hydrochloride salt of atomoxetine." []
synonym: "atomoxetine" RELATED INN [ChEBI:]
synonym: "Atomoxetine HCl" EXACT [ChemIDplus:]
synonym: "tomoxetine" RELATED INN [DrugBank:]
synonym: "(R)-(-)-Tomoxetine hydrochloride" EXACT [ChemIDplus:]
synonym: "(-)-N-Methyl-3-phenyl-3-(o-tolyloxy)propylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Tomoxetine hydrochloride" EXACT [KEGG DRUG:]
synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Tomoxetine hydrochloride" EXACT [ChemIDplus:]
synonym: "C17H22ClNO" RELATED FORMULA [ChEBI:]
synonym: "Cl.CNCC[C@@H](Oc1ccccc1C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUCXVPAZUDVVBT-UNTBIKODBW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00289 "DrugBank"
xref: KEGG DRUG:D02574 "KEGG DRUG"
xref: Beilstein:5318974 "Beilstein Registry Number"
xref: ChemIDplus:82248-59-7 "CAS Registry Number"
xref: KEGG DRUG:82248-59-7 "CAS Registry Number"
xref: DrugBank:82248-59-7 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:127342
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:35640

[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" EXACT [ChemIDplus:]
synonym: "azelastinum" RELATED INN [DrugBank:]
synonym: "azelastina" RELATED INN [DrugBank:]
synonym: "Azelastine HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEJAJYAHJQIWNU-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00659 "KEGG DRUG"
xref: KEGG DRUG:79307-93-0 "CAS Registry Number"
xref: Beilstein:4834474 "Beilstein Registry Number"
xref: DrugBank:DB00972 "DrugBank"
xref: ChemIDplus:79307-93-0 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:2950
relationship: has_role CHEBI:35856
relationship: has_role CHEBI:50427
relationship: has_role CHEBI:35523
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:37955

[Term]
id: CHEBI:55368
name: mechlorethamine hydrochloride
def: "The hydrochloride salt of mechlorethamine." []
synonym: "1,5-Dichloro-3-methyl-3-azapentane hydrochloride" EXACT [ChemIDplus:]
synonym: "Bis(2-chloroethyl)methylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Chloramin" EXACT [ChemIDplus:]
synonym: "N-Methyl-bis-beta-chlorethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Di(2-chloroethyl)methylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Mechlorethamine chloridrate" EXACT [ChemIDplus:]
synonym: "Methyldi(2-chloroethyl)amine hydrochloride" EXACT [ChemIDplus:]
synonym: "Mustine hydrochloride" EXACT [ChemIDplus:]
synonym: "N-Methyl-2,2'-dichlorodiethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Stickstofflost" EXACT [ChemIDplus:]
synonym: "Mustin hydrochloride" EXACT [ChemIDplus:]
synonym: "N-Methyl-di-2-chloroethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "N-Mustard" EXACT [ChemIDplus:]
synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorethamine" EXACT [ChemIDplus:]
synonym: "Methyldi(beta-chloroethyl)amine hydrochloride" EXACT [ChemIDplus:]
synonym: "N-Methylbis(2-chloroethyl)amine hydrochloride" EXACT [ChemIDplus:]
synonym: "beta,beta'-Dichlorodiethyl-N-methylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Chlormethine hydrochloride" EXACT [ChemIDplus:]
synonym: "Dichloromethyldiethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Methylbis(2-chloroethyl)amine hydrochloride" EXACT [ChemIDplus:]
synonym: "Nitrogranulogen hydrochloride" EXACT [ChemIDplus:]
synonym: "Mechlorethamine HCl" EXACT [ChemIDplus:]
synonym: "N,N-Bis(2-chloraethyl)methylamin-hydrochlorid" EXACT [ChemIDplus:]
synonym: "Stickstofflost-ebewe" EXACT [ChemIDplus:]
synonym: "2,2'-Dichloro-N-methyldiethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "2-chloro-N-(2-chloroethyl)-N-methylethanamine hydrochloride" RELATED [ChemIDplus:]
synonym: "Methyl-bis(beta-chloroethyl)amine hydrochloride" EXACT [ChemIDplus:]
synonym: "N,N-Bis(2-chloroethyl)methylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "Nitrogen mustard hydrochloride" EXACT [ChemIDplus:]
synonym: "Chlormethinum" EXACT [ChemIDplus:]
synonym: "HN2 hydrochloride" EXACT [ChemIDplus:]
synonym: "C5H12Cl3N" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN(CCCl)CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZIQJVCYUQZDIR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00888 "DrugBank"
xref: KEGG DRUG:D04872 "KEGG DRUG"
xref: ChemIDplus:55-86-7 "CAS Registry Number"
xref: Beilstein:3670938 "Beilstein Registry Number"
xref: CiteXplore:911169 "PubMed citation"
is_a: CHEBI:36807
relationship: has_part CHEBI:28925
relationship: has_role CHEBI:35610

[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: "Cefmenoxime HCl" EXACT [ChemIDplus:]
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-carboxylic acid hydrochloride (2:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMX" EXACT [KEGG DRUG:]
synonym: "Cefmenoxime hemihydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C16H17N9O5S3.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/f2C16H17N9O5S3.Cl.H/h2*19,28H,17H2;1h;/q;;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPTNDTIREFCQLK-NGGPDZEEDU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01739 "KEGG DRUG"
xref: KEGG DRUG:75738-58-8 "CAS Registry Number"
xref: ChemIDplus:75738-58-8 "CAS Registry Number"
xref: Beilstein:5710303 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:55490

[Term]
id: CHEBI:55524
name: monoethylglycinexylidide hydrochloride
def: "The hydrochloride salt of monoethylglycinexylidide." []
synonym: "MEGX hydrochloride" EXACT [ChEBI:]
synonym: "MEGX" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPXFVVHMUVBVGI-DVBYPIBECP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9989796 "PubMed citation"
xref: Beilstein:3727115 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:222828

[Term]
id: CHEBI:55539
name: glycinexylidide hydrochloride
def: "The hydrochloride salt of glycinexylidide." []
synonym: "GX-HCl" EXACT [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)glycinamide hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycinexylidide HCl" EXACT [ChEBI:]
synonym: "C10H15ClN2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.Cc1cccc(C)c1NC(=O)CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPVGPNNVMZBKIB-VYWOEEDOCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5159019 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:357241

[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" EXACT [ChemIDplus:]
synonym: "1-methyl-2',6'-pipecoloxylidide monohydrochloride" EXACT [ChemIDplus:]
synonym: "(1-methyl-DL-piperidine-2-carboxylic acid)-2,6-dimethylanilide hydrochloride" EXACT [ChemIDplus:]
synonym: "N-(2,6-dimethylphenyl)-1-methylpiperidine-2-carboxamide hydrochloride (1:1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mepivacaine HCl" EXACT [ChemIDplus:]
synonym: "(+-)-1-methyl-2',6'-pipecoloxylidide monohydrochloride" EXACT [ChemIDplus:]
synonym: "C15H23ClN2O" RELATED FORMULA [ChEBI:]
synonym: "Cl.CN1CCCCC1C(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RETIMRUQNCDCQB-GNJHDPNZCY" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00961 "DrugBank"
xref: Beilstein:3734352 "Beilstein Registry Number"
xref: ChemIDplus:1722-62-9 "CAS Registry Number"
xref: KEGG DRUG:D00738 "KEGG DRUG"
is_a: CHEBI:48592
relationship: has_role CHEBI:36333
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:6759

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBARATORRVNNQM-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:9451479 "Beilstein Registry Number"
xref: KEGG DRUG:D07489 "KEGG DRUG"
xref: KEGG DRUG:81732-46-9 "CAS Registry Number"
xref: ChemIDplus:81732-46-9 "CAS Registry Number"
xref: DrugBank:DB01408 "DrugBank"
xref: Patent:US6075048 "Patent"
is_a: CHEBI:36807
relationship: has_part CHEBI:553827
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35523
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:35522
relationship: has_role CHEBI:35524
relationship: has_role CHEBI:38462
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" EXACT [ChEBI:]
synonym: "(R)-bambuterol HCl" EXACT [ChEBI:]
synonym: "(R)-terbutaline bisdimethylcarbamate hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBARATORRVNNQM-RSAXXLAABL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:59167
relationship: is_enantiomer_of CHEBI:59183

[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" EXACT [ChEBI:]
synonym: "(S)-bambuterol HCl" EXACT [ChEBI:]
synonym: "(S)-terbutaline bis(dimethylcarbamate) hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBARATORRVNNQM-XFULWGLBBY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:59167
relationship: is_enantiomer_of CHEBI:59182

[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" EXACT [IUPAC:]
synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "benzphetamine HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H22N.Cl/h18H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANFSNXAXVLRZCG-ZFNSASGNDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3917155 "Beilstein Registry Number"
xref: ChemIDplus:5411-22-3 "CAS Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:3044
relationship: has_role CHEBI:35640
relationship: has_role CHEBI:50507
relationship: has_role CHEBI:51039
relationship: has_role CHEBI:35524

[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" EXACT [ChemIDplus:]
synonym: "betazole hydrochloride" EXACT [KEGG DRUG:]
synonym: "2-(3-pyrazolyl)ethylamine dihydrochloride" EXACT [ChemIDplus:]
synonym: "3-(2-aminoethyl)pyrazole dihydrochloride" EXACT [ChemIDplus:]
synonym: "2-(1H-pyrazol-5-yl)ethanamine dihydrochloride" EXACT [IUPAC:]
synonym: "3-beta-aminoethylpyrazole dihydrochloride" EXACT [ChemIDplus:]
synonym: "C5H11Cl2N3" RELATED FORMULA [ChEBI:]
synonym: "C5H9N3.2HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "Cl.Cl.NCCc1cc[nH]n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N3.2ClH/c6-3-1-5-2-4-7-8-5;;/h2,4H,1,3,6H2,(H,7,8);2*1H/f/h7H;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUXCUOWXTOKEMQ-NBWVTYQZCE" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:138-92-1 "CAS Registry Number"
xref: ChemIDplus:138-92-1 "CAS Registry Number"
xref: Beilstein:3689007 "Beilstein Registry Number"
xref: KEGG DRUG:D01187 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:59170
relationship: has_role CHEBI:35678
relationship: has_role CHEBI:33295
is_a: CHEBI:26410
relationship: has_role CHEBI:55324

[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" EXACT [ChemIDplus:]
synonym: "bevantolol hydrochloride" EXACT [ChemIDplus:]
synonym: "1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "bevantolol HCl" EXACT [ChemIDplus:]
synonym: "N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-3-(3-methylphenoxy)propan-1-aminium chloride" EXACT [IUPAC:]
synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol hydrochloride" EXACT [ChEBI:]
synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COc1ccc(CC[NH2+]CC(O)COc2cccc(C)c2)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H28NO4.Cl/h21H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJTKCFSPYUMXJB-AAYIIDASCO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01369 "KEGG DRUG"
xref: KEGG DRUG:42864-78-8 "CAS Registry Number"
xref: ChemIDplus:42864-78-8 "CAS Registry Number"
xref: CiteXplore:2878599 "PubMed citation"
xref: Beilstein:5195067 "Beilstein Registry Number"
is_a: CHEBI:36807
relationship: has_part CHEBI:238698
relationship: has_role CHEBI:38215
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:38070

[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" EXACT [IUPAC:]
synonym: "(R)-bevantolol HCl" EXACT [ChEBI:]
synonym: "C20H28ClNO4" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H28NO4.Cl/h21H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJTKCFSPYUMXJB-VWYVVBLIDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31282
relationship: is_enantiomer_of CHEBI:59187

[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" EXACT [IUPAC:]
synonym: "(S)-bevantolol HCl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H28NO4.Cl/h21H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJTKCFSPYUMXJB-RUQQUVQADO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31282
relationship: is_enantiomer_of CHEBI:59186

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidinium chloride" EXACT [IUPAC:]
synonym: "1-[3-(bicyclo[2.2.1]hept-5-en-2-yl)-3-hydroxy-3-phenylpropyl]piperidine hydrochloride" EXACT [ChEBI:]
synonym: "C21H30ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H30NO.Cl/h22H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDNLAULGBSQZMP-PYPDHDIQCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1235-82-1 "CAS Registry Number"
xref: DrugBank:DB00810 "DrugBank"
xref: Beilstein:8366991 "Beilstein Registry Number"
is_a: CHEBI:36807
is_a: CHEBI:26151
is_a: CHEBI:26878
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:50370
relationship: has_role CHEBI:48407
relationship: has_part CHEBI:3112

[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" EXACT [IUPAC:]
synonym: "bromazine HCl" EXACT [ChEBI:]
synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromodiphenhydramine HCl" EXACT [ChemIDplus:]
synonym: "2-[(4-bromophenyl)(phenyl)methoxy]-N,N-dimethylethanamine hydrochloride (1:1)" EXACT [IUPAC:]
synonym: "bromodiphenhydramine hydrochloride" EXACT [ChemIDplus:]
synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine hydrochloride" EXACT [ChEBI:]
synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" EXACT [ChEBI:]
synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H21BrNO.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQDJSWUEGOYDGT-KGCFZWJWCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3754363 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1808-12-4 "CAS Registry Number"
xref: KEGG DRUG:D03166 "KEGG DRUG"
xref: ChemIDplus:1808-12-4 "CAS Registry Number"
xref: DrugBank:DB01237 "DrugBank"
is_a: CHEBI:36807
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:33281
is_a: CHEBI:37141
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:37955

[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" EXACT [ChEBI:]
synonym: "bromodiphenhydramine" EXACT [ChemIDplus:]
synonym: "2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" EXACT [ChEBI:]
synonym: "beta-(p-bromobenzhydryloxy)ethyldimethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "bromazinum" RELATED INN [ChemIDplus:]
synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUNIWXHYABYXKF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:118-23-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:118-23-0 "CAS Registry Number"
xref: Beilstein:2057153 "Beilstein Registry Number"
xref: Patent:US2527963 "Patent"
xref: DrugBank:DB01237 "DrugBank"
is_a: CHEBI:50996
is_a: CHEBI:37141
relationship: has_role CHEBI:33281
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:37955
relationship: has_part CHEBI:59178

[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" EXACT [ChEBI:]
synonym: "(R)-beta-dimethylaminoethyl p-bromobenzhydryl ether" EXACT [ChEBI:]
synonym: "(R)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" EXACT [ChEBI:]
synonym: "(R)-bromodiphenhydramine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUNIWXHYABYXKF-QGZVFWFLBC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01237 "DrugBank"
is_a: CHEBI:59177
relationship: is_enantiomer_of CHEBI:59302

[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" EXACT [ChEBI:]
synonym: "bromazina" RELATED INN [ChemIDplus:]
synonym: "(S)-bromodiphenhydramine" EXACT [ChEBI:]
synonym: "(S)-2-(p-bromo-alpha-phenylbenzyloxy)-N,N-dimethylethylamine" EXACT [ChEBI:]
synonym: "(S)-beta-dimethylaminoethyl p-bromobenzhydryl ether" EXACT [ChEBI:]
synonym: "bromazinum" RELATED INN [ChemIDplus:]
synonym: "C17H20BrNO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUNIWXHYABYXKF-KRWDZBQOBN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01237 "DrugBank"
is_a: CHEBI:59177
relationship: is_enantiomer_of CHEBI:59301

[Term]
id: CHEBI:59304
name: (R)-bromazine hydrochloride
def: "The hydrochloride salt of (R)-bromazine." []
synonym: "(R)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" EXACT [ChEBI:]
synonym: "(R)-bromazine HCl" EXACT [ChEBI:]
synonym: "(R)-bromodiphenhydramine HCl" EXACT [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" EXACT [IUPAC:]
synonym: "(R)-bromodiphenhydramine hydrochloride" EXACT [ChEBI:]
synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCO[C@H](c1ccccc1)c1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H21BrNO.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQDJSWUEGOYDGT-YMDYZNCYDS" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01237 "DrugBank"
is_a: CHEBI:59178
relationship: is_enantiomer_of CHEBI:59305

[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" EXACT [IUPAC:]
synonym: "(S)-bromodiphenhydramine HCl" EXACT [ChEBI:]
synonym: "(S)-bromodiphenhydramine hydrochloride" EXACT [ChEBI:]
synonym: "(S)-beta-(p-bromobenzhydryloxy)ethyldimethylamine hydrochloride" EXACT [ChEBI:]
synonym: "(S)-bromazine HCl" EXACT [ChEBI:]
synonym: "C17H21BrClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](C)CCO[C@@H](c1ccccc1)c1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H21BrNO.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQDJSWUEGOYDGT-VNBDAZDRDI" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01237 "DrugBank"
is_a: CHEBI:59178
relationship: is_enantiomer_of CHEBI:59304

[Term]
id: CHEBI:31374
name: cefotiam dihydrochloride
synonym: "Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,30H,19H2;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWRRTAXZCKVRON-OZKLCUREDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36807
relationship: has_part CHEBI:355510
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:31373
name: cefotiam hexetil dihydrochloride
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H,28H2;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFSANQNELHESQJ-FFCXIURMDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36807
relationship: has_functional_parent CHEBI:355510
relationship: has_role CHEBI:36047
relationship: has_part CHEBI:59211
relationship: has_role CHEBI:50266

[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" EXACT [IUPAC:]
synonym: "Betaxolol hydrochloride" EXACT [ChEMBL:]
synonym: "1-(p-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-(isopropylamino)-2-propanol hydrochloride" EXACT [ChemIDplus:]
synonym: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol hydrochloride" EXACT [ChEBI:]
synonym: "1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "betaxolol HCl" EXACT [ChemIDplus:]
synonym: "1-[4-(2-Cyclopropylmethoxy-ethyl)-phenoxy]-3-isopropylamino-propan-2-ol; hydrochloride" EXACT [ChEMBL:]
synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H30NO3.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHDPSNLJFOQTRK-BELYWOCTCV" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00195 "DrugBank"
xref: ChemIDplus:63659-19-8 "CAS Registry Number"
xref: Beilstein:5182512 "Beilstein Registry Number"
xref: KEGG DRUG:D00598 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:3082
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:35674

[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" EXACT [IUPAC:]
synonym: "(S)-betaxolol HCl" EXACT [ChEBI:]
synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H30NO3.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHDPSNLJFOQTRK-SEBSIIJHDK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00195 "DrugBank"
xref: Beilstein:1021568 "Beilstein Registry Number"
is_a: CHEBI:643228
relationship: is_enantiomer_of CHEBI:59255

[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" EXACT [IUPAC:]
synonym: "(R)-betaxolol HCl" EXACT [ChEBI:]
synonym: "C18H30ClNO3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H30NO3.Cl/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHDPSNLJFOQTRK-OZYDEBEJDZ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00195 "DrugBank"
is_a: CHEBI:643228
relationship: is_enantiomer_of CHEBI:59256

[Term]
id: CHEBI:652822
name: buprenorphine hydrochlorie
alt_id: CHEBI:3217
alt_id: CHEBI:396026
def: "The hydrochloride salt of buprenorphine." []
synonym: "buprenorphine HCl" EXACT [ChEBI:]
synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine hydrochloride" EXACT [ChemIDplus:]
synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol hydrochloride" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "(-)-buprenorphine hydrochloride" EXACT [ChEBI:]
synonym: "Buprenorphine hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H42NO4.Cl/h30H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAIXRPCCYXNJMQ-KINJOSCXDF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00836 "KEGG DRUG"
xref: Beilstein:6362066 "Beilstein Registry Number"
xref: DrugBank:DB00921 "DrugBank"
xref: ChemIDplus:53152-21-9 "CAS Registry Number"
xref: ChEMBL:11585443 "PubMed citation"
is_a: CHEBI:36807
relationship: has_part CHEBI:3216
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:55322
relationship: has_role CHEBI:59282
relationship: has_role CHEBI:59283

[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" EXACT [ChemIDplus:]
synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine hydrochloride" EXACT [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" EXACT [IUPAC:]
synonym: "butenafine HCl" EXACT [ChemIDplus:]
synonym: "Butenafine hydrochloride" EXACT [KEGG COMPOUND:]
synonym: "C23H28ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H28N.Cl/h24H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJBSAUIFGPSHCN-QLNVCHKRCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:101827-46-7 "CAS Registry Number"
xref: KEGG COMPOUND:101827-46-7 "CAS Registry Number"
xref: KEGG COMPOUND:C12490 "KEGG COMPOUND"
xref: DrugBank:DB01091 "DrugBank"
xref: KEGG DRUG:D01093 "KEGG DRUG"
is_a: CHEBI:36807
relationship: has_part CHEBI:3238
is_a: CHEBI:47704
relationship: has_role CHEBI:59285
relationship: has_role CHEBI:35718

[Term]
id: CHEBI:59337
name: methylamine hydrochloride
def: "The hydrochloride formed from methylamine." []
synonym: "N-Methylammonium chloride" EXACT [ChemIDplus:]
synonym: "Methanamine, hydrochloride (1:1)" EXACT [ChemIDplus:]
synonym: "Methylammonium chloride" EXACT [ChemIDplus:]
synonym: "methanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monomethylammonium chloride" EXACT [ChemIDplus:]
synonym: "Monomethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "CH6ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[NH3+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N.ClH/c1-2;/h2H2,1H3;1H/fCH6N.Cl/h2H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQMRYBIKMRVZLB-GJZXXIATCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:593-51-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:593-51-1 "CAS Registry Number"
is_a: CHEBI:36807
is_a: CHEBI:46850
relationship: has_part CHEBI:59338

[Term]
id: CHEBI:28786
name: paraquat dichloride
alt_id: CHEBI:25856
alt_id: CHEBI:596901
alt_id: CHEBI:6861
def: "An organic chloride salt that has formula C12H14N2.2Cl." []
synonym: "1,1'-Dimethyl-4,4'-dipyridylium dichloride" EXACT [ChemIDplus:]
synonym: "N,N'-Dimethyl-4,4'-bipyridinium dichloride" EXACT [ChemIDplus:]
synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Dimethyldipyridyl dichloride" EXACT [ChemIDplus:]
synonym: "Methyl viologen dichloride" EXACT [ChemIDplus:]
synonym: "N,N'-Dimethyl-4,4'-bipyridylium dichloride" EXACT [ChEBI:]
synonym: "1,1'-Dimethyl-4,4'-bipyridinium dichloride" EXACT [KEGG COMPOUND:]
synonym: "Methyl viologen" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H14N2.2Cl/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIKAKWIAUPDISJ-KJCQWQQDCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1910-42-5 "CAS Registry Number"
xref: KEGG COMPOUND:1910-42-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00225 "KEGG COMPOUND"
relationship: has_role CHEBI:24527
relationship: has_part CHEBI:34905
is_a: CHEBI:36094
relationship: has_role CHEBI:26088

[Term]
id: CHEBI:38696
name: anthocyanidin chloride
synonym: "anthocyanidin chlorides" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O5.Cl/h16-19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMAGHFOHXGFQRZ-NIMFPBRMCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3922944 "Beilstein Registry Number"
xref: ChemIDplus:1154-78-5 "CAS Registry Number"
relationship: has_part CHEBI:6584
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" EXACT [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pelargonidin chloride" EXACT [KEGG COMPOUND:]
synonym: "Pelargonidol chloride" EXACT [KEGG COMPOUND:]
synonym: "Pelargonidin" EXACT [KEGG COMPOUND:]
synonym: "3,4',5,7-Tetrahydroxyflavylium chloride" EXACT [KEGG COMPOUND:]
synonym: "3,5,7-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride" EXACT [KEGG COMPOUND:]
synonym: "C15H11ClO5" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O5.Cl/h16-19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPVZJXMTXCOTJN-NIMFPBRMCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:134-04-3 "CAS Registry Number"
xref: Beilstein:3922945 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05904 "KEGG COMPOUND"
xref: KEGG COMPOUND:134-04-3 "CAS Registry Number"
relationship: has_part CHEBI:25863
is_a: CHEBI:38696

[Term]
id: CHEBI:38698
name: anthocyanin chloride
is_a: CHEBI:38697
relationship: has_functional_parent CHEBI:38696

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21O11.Cl/h23-26H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTMNONATNXDQJF-PWTMXSQUDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27661-36-5 "CAS Registry Number"
relationship: has_part CHEBI:27475
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21O10.Cl/h23-25H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAHGSEFWVUVGGL-FPAZNFMLDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18466-51-8 "CAS Registry Number"
xref: Beilstein:3901091 "Beilstein Registry Number"
relationship: has_part CHEBI:31967
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" EXACT [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H31O16.Cl/h30-32H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDVZZZBBPRFPDG-QRDARBHFDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3893276 "Beilstein Registry Number"
xref: ChemIDplus:2611-67-8 "CAS Registry Number"
relationship: has_part CHEBI:3978
is_a: CHEBI:38698

[Term]
id: CHEBI:16726
name: cyanidin 3-O-rutinoside chloride
alt_id: CHEBI:14039
alt_id: CHEBI:23431
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" EXACT [KEGG COMPOUND:]
synonym: "Prunicyanin" EXACT [ChemIDplus:]
synonym: "Cyanidin-3-rhamnoglucoside chloride" EXACT [KEGG COMPOUND:]
synonym: "Cyanidin-3-rhamnoglucoside chloride" EXACT [ChemIDplus:]
synonym: "Sambucin" EXACT [ChemIDplus:]
synonym: "Antirrhinin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H31O15.Cl/h28-31H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADZHXBNWNZIHIX-ZRAZAWHMDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18719-76-1 "CAS Registry Number"
xref: ChemIDplus:18719-76-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04491 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27843
is_a: CHEBI:38698
relationship: has_part CHEBI:28064
is_a: CHEBI:26587

[Term]
id: CHEBI:38701
name: delphinidin chloride
is_a: CHEBI:38696
relationship: has_part CHEBI:28436

[Term]
id: CHEBI:6872
name: methylene blue
alt_id: CHEBI:531806
synonym: "Methylene blue" EXACT [KEGG COMPOUND:]
synonym: "Basic Blue 9" EXACT [ChemIDplus:]
synonym: "methylthioninium chloride" EXACT [ChemIDplus:]
synonym: "Methylenblau" EXACT [ChemIDplus:]
synonym: "cloruro de metiltioninio" EXACT INN [ChemIDplus:]
synonym: "azul de metileno" EXACT [ChEBI:]
synonym: "methylthioninii chloridum" EXACT INN [ChemIDplus:]
synonym: "chlorure de methylthioninium" EXACT INN [ChemIDplus:]
synonym: "3,7-bis(dimethylamino)phenothiazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylene Blue anhydrous" EXACT [ChemIDplus:]
synonym: "bleu de methylene" EXACT [ChemIDplus:]
synonym: "C16H18N3S.Cl" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:61-73-4 "CAS Registry Number"
xref: ChemIDplus:61-73-4 "CAS Registry Number"
xref: Beilstein:3599847 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00220 "KEGG COMPOUND"
is_a: CHEBI:36094
relationship: has_role CHEBI:38623
relationship: has_part CHEBI:43830
relationship: has_role CHEBI:50407
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:9505
name: nitro blue tetrazolium dichloride
alt_id: CHEBI:538566
def: "An organic chloride salt that has formula C40H30Cl2N10O6." []
synonym: "3,3'-[3,3'-dimethoxy(1,1'-biphenyl)-4,4'-diyl]bis[2-(4-nitrophenyl)-5-phenyl-2H-tetrazolium]  dichloride" EXACT [ChemIDplus:]
synonym: "NBT" EXACT [ChemIDplus:]
synonym: "p-nitro blue tetrazolium chloride" EXACT [ChemIDplus:]
synonym: "Nitro blue tetrazolium" EXACT [KEGG COMPOUND:]
synonym: "Nitroblue tetrazolium chloride" EXACT [ChemIDplus:]
synonym: "5,5'-diphenyl-3,3'-bis(4-nitrophenyl)-2,2'-(3,3'-dimethoxybiphenyl-4,4'-ylene)ditetrazolium dichloride" EXACT [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" EXACT [IUPAC:]
synonym: "Nitro Blue tetrazolium chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H30N10O6.2Cl/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSVCQIDHPKZJSO-AFSFGEPKCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4115923 "Beilstein Registry Number"
xref: KEGG COMPOUND:298-83-9 "CAS Registry Number"
xref: ChemIDplus:298-83-9 "CAS Registry Number"
xref: KEGG COMPOUND:C13503 "KEGG COMPOUND"
is_a: CHEBI:36094
relationship: has_part CHEBI:7586

[Term]
id: CHEBI:8355
name: pralidoxime chloride
alt_id: CHEBI:139624
def: "A pyridinium salt that has formula C7H9N2OCl." []
synonym: "2-[(E)-(hydroxyimino)methyl]-1-methylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Protopam" EXACT BRAND_NAME [DrugBank:]
synonym: "Pralidoxine chloride" EXACT [ChemIDplus:]
synonym: "C7H9N2OCl" RELATED FORMULA [ChEBI:]
synonym: "C7H9N2O.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "[Cl-].C[n+]1ccccc1\\C=N\\O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H/fC7H9N2O.Cl/h10H;1h/q+1;-1/b8-6+;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIGSLXSBYYMVKI-NAXVJXEMDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-15-0 "CAS Registry Number"
xref: Beilstein:4359128 "Beilstein Registry Number"
xref: KEGG DRUG:D00469 "KEGG DRUG"
xref: Patent:US3140289 "Patent"
xref: Patent:US3155674 "Patent"
xref: Patent:US2816113 "Patent"
xref: DrugBank:DB00733 "DrugBank"
relationship: has_part CHEBI:8354
relationship: has_role CHEBI:50241
relationship: has_role CHEBI:38323
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" EXACT [ChemIDplus:]
synonym: "Adipex-P" EXACT BRAND_NAME [DrugBank:]
synonym: "Benzeneethanamine, alpha,alpha-dimethyl, hydrochloride" EXACT [ChemIDplus:]
synonym: "1-Phenyl-2-methyl-2-aminopropane hydrochloride" EXACT [ChemIDplus:]
synonym: "C10H15N.HCl" RELATED FORMULA [KEGG DRUG:]
synonym: "C10H16ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CC(C)([NH3+])Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15N.ClH/c1-10(2,11)8-9-6-4-3-5-7-9;/h3-7H,8,11H2,1-2H3;1H/fC10H16N.Cl/h11H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCAIGTHBQTXTLR-ZUCDWZCTCA" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00191 "DrugBank"
xref: Beilstein:3912379 "Beilstein Registry Number"
xref: KEGG DRUG:D05459 "KEGG DRUG"
xref: ChemIDplus:1197-21-3 "CAS Registry Number"
relationship: has_part CHEBI:8080
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" EXACT [ChEBI:]
synonym: "CH6ClN3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].NC(N)=[NH2+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H/fCH6N3.Cl/h2-4H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJJJBBJSCAKJQF-XJPHCPQWCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:40356 "Gmelin Registry Number"
relationship: has_role CHEBI:50533
relationship: has_part CHEBI:30087
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" EXACT [ChemIDplus:]
synonym: "Phenosafranin" EXACT [ChemIDplus:]
synonym: "3,7-Diamino-5-phenylphenazinium chloride" EXACT [ChemIDplus:]
synonym: "C18H15ClN4" RELATED FORMULA [ChemIDplus:]
synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[n+](-c3ccccc3)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H15N4.Cl/h19-20H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOUHUMACVWVDME-BPJNOTCQCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3642082 "Beilstein Registry Number"
xref: ChemIDplus:81-93-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "N,N'-diethylpseudoisocyanine chloride" EXACT [ChemIDplus:]
synonym: "pseudoisocyanine chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H23N2.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHQOURYMHSSLDM-CLEIZMGCCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2402-42-8 "CAS Registry Number"
xref: Beilstein:3581586 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Janus Green V" EXACT [ChemIDplus:]
synonym: "3-(diethylamino)-7-((p-(dimethylamino)phenyl)azo)-5-phenylphenazinium chloride" EXACT [ChemIDplus:]
synonym: "3-(diethylamino)-7-{(E)-[4-(dimethylamino)phenyl]diazenyl}-5-phenylphenazin-5-ium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Janus Green B" EXACT [ChemIDplus:]
synonym: "C30H31ClN6" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCN(CC)c1ccc2nc3ccc(cc3[n+](-c4ccccc4)c2c1)\\N=N\\c5ccc(cc5)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H31N6.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXACTDWGHQXLGW-HNJAWGSBCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2869-83-2 "CAS Registry Number"
xref: Patent:US2882209 "Patent"
xref: Beilstein:9748061 "Beilstein Registry Number"
is_a: CHEBI:36094
relationship: has_role CHEBI:37958
relationship: has_part CHEBI:51070

[Term]
id: CHEBI:48601
name: carnitinamide chloride
def: "An organic chloride salt that has formula C7H17N2O2.Cl." []
synonym: "(3-Carboxy-2-hydroxypropyl)trimethylammonium chloride" EXACT [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" EXACT [ChemIDplus:]
synonym: "4-amino-2-hydroxy-N,N,N-trimethyl-4-oxobutan-1-aminium chloride" RELATED [IUPAC:]
synonym: "Bicarnesine" EXACT [ChemIDplus:]
synonym: "C7H17N2O2.Cl" RELATED FORMULA [ChEBI:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)CC(O)CC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2.ClH/c1-9(2,3)5-6(10)4-7(8)11;/h6,10H,4-5H2,1-3H3,(H-,8,11);1H/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVOVUKIZAZCBRK-JKIPEYGXCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4163618 "Beilstein Registry Number"
xref: Patent:EP1852416 "Patent"
xref: ChemIDplus:461-05-2 "CAS Registry Number"
relationship: has_part CHEBI:48604
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVOVUKIZAZCBRK-KDPZRTPSDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:5779458 "Beilstein Registry Number"
xref: Patent:EP1852416 "Patent"
is_a: CHEBI:48601
relationship: is_enantiomer_of CHEBI:48603
relationship: has_part CHEBI:17159

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVOVUKIZAZCBRK-CYIANBRNDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:5779459 "Beilstein Registry Number"
xref: Patent:EP1852416 "Patent"
is_a: CHEBI:48601
relationship: is_enantiomer_of CHEBI:48602
relationship: has_part CHEBI:50447

[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" EXACT [ChemIDplus:]
synonym: "C21H36NO.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H36NO.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJGONMZLEDGBRM-KNSHLIPFCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4310-35-4 "CAS Registry Number"
xref: Beilstein:4067320 "Beilstein Registry Number"
xref: DrugBank:DB00505 "DrugBank"
xref: KEGG DRUG:D00723 "KEGG DRUG"
is_a: CHEBI:36094
relationship: has_part CHEBI:9701

[Term]
id: CHEBI:52672
name: rhodamine 6G
alt_id: CHEBI:8829
alt_id: CHEBI:49841
def: "A rhodamine 6G(1+) that has formula C28H31ClN2O3." []
synonym: "Rhodamine 6G" EXACT [KEGG COMPOUND:]
synonym: "9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthenium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Basic Red 1" EXACT [ChEBI:]
synonym: "9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride" EXACT [ChemIDplus:]
synonym: "2-(6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl)benzoic acid, ethyl ester, monohydrochloride" EXACT [ChemIDplus:]
synonym: "R6G" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H31N2O3.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFKVYXCRNATCOO-VFVVMPDUCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:989-38-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11177 "KEGG COMPOUND"
xref: Beilstein:3900071 "Beilstein Registry Number"
is_a: CHEBI:52895
is_a: CHEBI:36094
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C29H31ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3cc(ccc3C(=O)OCC)C(O)=O)c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H31N2O5.Cl/h32H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWOLRKMFAJUZGM-FTFRZVFXCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
is_a: CHEBI:37929
relationship: has_functional_parent CHEBI:52672

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H36ClN2.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRSFLEQGOMAAPU-PVTZGYHQCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37989
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H24Cl4N3O.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFTVAQUNDKGWDD-FAKDKKHNCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:36094

[Term]
id: CHEBI:51988
name: tetrabutylammonium chloride
def: "A tetrabutylammonium salt that has formula C16H36ClN." []
synonym: "tetra-N-butylammonium chloride" EXACT [NIST Chemistry WebBook:]
synonym: "N,N,N-tributyl-1-butanaminium chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H36N.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHGXDBSUJJNIRV-IGBHXKPDCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1112-67-0 "CAS Registry Number"
xref: ChemIDplus:1112-67-0 "CAS Registry Number"
xref: Beilstein:3571227 "Beilstein Registry Number"
xref: Gmelin:10839 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "Chloromethyltetramethylrosamine" EXACT [ChEBI:]
synonym: "N-{9-[4-(chloromethyl)phenyl]-6-(dimethylamino)-3H-xanthen-3-ylidene}-N-methylmethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMTMRos" EXACT [ChEBI:]
synonym: "C24H24Cl2N2O" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3oc2c1)=[N+](C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H24ClN2O.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZTMEYOUQQFBJR-AXNBYLGFCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:9494

[Term]
id: CHEBI:52156
name: mitoTracker Red
def: "An organic heteroheptacyclic compound that has formula C32H32Cl2N2O." []
synonym: "CMXRos" EXACT [ChEBI:]
synonym: "chloromethyl-X-rosamine" EXACT [ChEBI:]
synonym: "MTRed" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H32ClN2O.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKEOZQLIVHGQLJ-LHTHABCTCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
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" EXACT [ChemIDplus:]
synonym: "Nile Blue chloride" EXACT [ChemIDplus:]
synonym: "Benzo(a)phenazoxonium, 5-amino-9-(diethylamino)-,chloride" EXACT [ChemIDplus:]
synonym: "Cresol Fast Violet" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H20N3O.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJCPMUIIBDVFDM-FSHGRVJSCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2381-85-3 "CAS Registry Number"
xref: Beilstein:3923952 "Beilstein Registry Number"
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52168

[Term]
id: CHEBI:52252
name: QSY21 succinimidyl ester
def: "An organic chloride salt that has formula C45H39ClN4O7S." []
synonym: "QSY 21" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H39N4O7S.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTVVRWVOXZSVBW-YBZGFGMICX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
is_a: CHEBI:37929
relationship: has_part CHEBI:52889

[Term]
id: CHEBI:52256
name: QSY7 succinimidyl ester
def: "An organic chloride salt that has formula C43H39ClN4O7S." []
synonym: "QSY 7" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H39N4O7S.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDJDTKYGKHEMFF-AOZFQOPBCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:11392862 "Beilstein Registry Number"
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52890
is_a: CHEBI:37929

[Term]
id: CHEBI:52259
name: QSY9 succinimidyl ester
def: "An organic chloride salt that has formula C43H39ClN4O13S3." []
synonym: "QSY 9" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H37N4O13S3.Cl.2H/h;1h;;/q2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAOKYIAFAJVBKU-PNIRJRNXCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52891
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" EXACT [ChemIDplus:]
synonym: "C24H23ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CN(C)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H23N2O3.Cl/h27H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGTODYJZXSJIAG-FIUDHAIVCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70281-37-7 "CAS Registry Number"
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52282

[Term]
id: CHEBI:52295
name: thionine
def: "An organic chloride salt that has formula C12H10ClN3S." []
synonym: "Cyanine" EXACT [ChemIDplus:]
synonym: "Thionin" EXACT [ChemIDplus:]
synonym: "Katalysin" EXACT [ChemIDplus:]
synonym: "Lauth's Violet" EXACT [ChemIDplus:]
synonym: "Lauthsches violett" EXACT [ChemIDplus:]
synonym: "C12H10ClN3S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Nc1ccc2nc3ccc(N)cc3[s+]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H10N3S.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANRHNWWPFJCPAZ-ANURZVCXCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3921370 "Beilstein Registry Number"
xref: ChemIDplus:581-64-6 "CAS Registry Number"
is_a: CHEBI:36094
relationship: has_role CHEBI:37958
relationship: has_part CHEBI:52926

[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" EXACT [ChEBI:]
synonym: "C20H15ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H15N2O3.Cl/h23H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYIOYATURDILJN-QKXFEYIYCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13558-31-1 "CAS Registry Number"
xref: Beilstein:4631860 "Beilstein Registry Number"
is_a: CHEBI:36094
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52893

[Term]
id: CHEBI:52336
name: tetramethylrhodamine thiocyanate
def: "An organic chloride salt that has formula C25H22ClN3O3S." []
synonym: "Rhodamine tetramethylisothiocyanate" EXACT [ChemIDplus:]
synonym: "TRITC" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H22N3O3S.Cl/h29H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGVWCANSWKRBCS-TVGZRCMKCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4158-89-8 "CAS Registry Number"
is_a: CHEBI:36094
relationship: has_functional_parent CHEBI:52315
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52933

[Term]
id: CHEBI:8828
name: rhodamine 123
alt_id: CHEBI:395090
def: "An organic chloride salt that has formula C21H17ClN2O3." []
synonym: "Rhodamine 123" EXACT [KEGG COMPOUND:]
synonym: "6-amino-9-[2-(methoxycarbonyl)phenyl]-3H-xanthen-3-iminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "rhodamine 110 methyl ester" EXACT [ChEBI:]
synonym: "RH 123" EXACT [ChemIDplus:]
synonym: "C21H17ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H17N2O3.Cl/h22H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYFATKRONKHHQL-PSFDMIAYCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6030951 "Beilstein Registry Number"
xref: ChemIDplus:62669-70-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11190 "KEGG COMPOUND"
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
is_a: CHEBI:37929
relationship: has_part CHEBI:52894

[Term]
id: CHEBI:52334
name: rhodamine B
alt_id: CHEBI:529998
def: "An organic chloride salt that has formula C28H31ClN2O3." []
synonym: "Brilliant Pink B" EXACT [ChemIDplus:]
synonym: "Acid Brilliant Pink B" EXACT [ChemIDplus:]
synonym: "Basonyl Red 545" EXACT [ChemIDplus:]
synonym: "Basic Rose Extract" EXACT [ChemIDplus:]
synonym: "Basic Rose Red" EXACT [ChemIDplus:]
synonym: "Calcozine Red BX" EXACT [ChemIDplus:]
synonym: "Basic Violet 10" EXACT [ChemIDplus:]
synonym: "Tetraethylrhodamine" EXACT [ChemIDplus:]
synonym: "Symulex Magenta F" EXACT [ChemIDplus:]
synonym: "N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Violet zasadita 10" EXACT [ChemIDplus:]
synonym: "Rheonine B" EXACT [ChemIDplus:]
synonym: "Edicol Suppa Rose BS" EXACT [ChemIDplus:]
synonym: "C28H31ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCN(CC)c1ccc2c(-c3ccccc3C(O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H31N2O3.Cl/h31H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYWVYCXTNDRMGF-VNGMZUFCCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81-88-9 "CAS Registry Number"
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
is_a: CHEBI:37929
relationship: has_part CHEBI:52896

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C10H8N2.2ClH.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/f3C10H8N2.2Cl.Ru/h;;;2*1h;/q;;;2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJFYGUKHUNLZTK-SVWJQNHPCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14323-06-9 "CAS Registry Number"
is_a: CHEBI:36094
is_a: CHEBI:35733
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:30351
relationship: has_part CHEBI:52931

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C22H16N2.2ClH.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/f3C22H16N2.2Cl.Ru/h;;;2*1h;/q;;;2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFUWJKDRIQIISF-GFVXHTODCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35733
is_a: CHEBI:36094
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52932

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C12H8N2.2ClH.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/f3C12H8N2.2Cl.2H2O.Ru/h;;;2*1h;;;/q;;;2*-1;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRAOQAUYBAGBEE-BXBSYYIOCH" EXACT InChIKey [ChEBI:]
relationship: has_part CHEBI:36409
relationship: has_role CHEBI:51217
is_a: CHEBI:36094
is_a: CHEBI:35505

[Term]
id: CHEBI:53355
name: poly(diallyldimethylammonium chloride)
def: "A polymer composed of repeating N,N-dimethyl-N-propylpropan-1-aminium chloride units." []
synonym: "PDADMA" EXACT [SUBMITTER:]
synonym: "2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, homopolymer" EXACT [ChemIDplus:]
synonym: "poly(N-allyl-N,N-dimethylprop-2-en-1-aminium chloride)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PDADMAC" RELATED [SUBMITTER:]
synonym: "polydiallyldimethylammonium chloride" EXACT [SUBMITTER:]
synonym: "PDDA" EXACT [SUBMITTER:]
synonym: "PDAC" EXACT [SUBMITTER:]
synonym: "Polydiallydimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "(C8H18ClN)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8828429 "Beilstein Registry Number"
xref: ChemIDplus:28301-34-0 "CAS Registry Number"
xref: Beilstein:10788913 "Beilstein Registry Number"
is_a: CHEBI:37997
is_a: CHEBI:35273
is_a: CHEBI:36094

[Term]
id: CHEBI:53581
name: cetyltrimethylammonium chloride
def: "The chloride salt of cetyltrimethylammonium" []
synonym: "Arquad 16-50" EXACT [ChemIDplus:]
synonym: "Trimethylcetylammonium chloride" EXACT [ChemIDplus:]
synonym: "Cetyl trimethyl ammonium chloride" EXACT [ChemIDplus:]
synonym: "cetyl(trimethyl)ammonium chloride" EXACT [ChEBI:]
synonym: "Trimethylhexadecylammonium chloride" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-hexadecanaminium chloride" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethylhexadecan-1-aminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cetrimonium chloride" EXACT [ChemIDplus:]
synonym: "hexadecyl(trimethyl)ammonium chloride" EXACT [ChEBI:]
synonym: "Palmityltrimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "C19H42ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H42N.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOWHHFRSBJGXCM-VJYYMWHGCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-02-7 "CAS Registry Number"
xref: Beilstein:3657974 "Beilstein Registry Number"
xref: CiteXplore:7526642 "PubMed citation"
is_a: CHEBI:35273
is_a: CHEBI:36094
relationship: has_part CHEBI:39561

[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" EXACT INN [ChemIDplus:]
synonym: "Alkyl dimethylbenzyl ammonium chloride" EXACT [ChemIDplus:]
synonym: "benzalkonium chlorides" EXACT [ChEBI:]
synonym: "benzalkonii chloridum" EXACT INN [ChemIDplus:]
synonym: "chlorure de benzalkonium" EXACT INN [ChemIDplus:]
synonym: "Alkyldimethylbenzylammonium chloride" EXACT [ChemIDplus:]
synonym: "Alkylbenzyldimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "Benzalkonium chloride" EXACT [KEGG COMPOUND:]
synonym: "Alkyldimethyl(phenylmethyl)quaternary ammonium chlorides" EXACT [ChemIDplus:]
synonym: "ADBAC" EXACT [ChEBI:]
synonym: "benzalkonium chloride" RELATED INN [KEGG DRUG:]
synonym: "C9H13NR.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].C[N+](C)([*])Cc1ccccc1" EXACT SMILES [ChEBI:]
xref: CiteXplore:7526642 "PubMed citation"
xref: KEGG DRUG:D00857 "KEGG DRUG"
xref: KEGG COMPOUND:C08037 "KEGG COMPOUND"
xref: ChemIDplus:8001-54-5 "CAS Registry Number"
is_a: CHEBI:35273
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:48219
relationship: has_role CHEBI:35195
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: "(Oxalylbis(iminoethylene))bis((o-chlorobenzyl)diethylammonium) dichloride" EXACT [ChemIDplus:]
synonym: "ambenonii chloridum" EXACT INN [ChemIDplus:]
synonym: "Ambenonium dichloride" EXACT [ChemIDplus:]
synonym: "N,N'-Bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride)" EXACT [ChemIDplus:]
synonym: "Chlorure d'ambenonium" EXACT INN [ChemIDplus:]
synonym: "Cloruro de ambenonio" EXACT INN [ChemIDplus:]
synonym: "Ambestigmin chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H42Cl2N4O2.2Cl/h31-32H;2*1h/q+2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXUUXWKFVDVHIK-ZVSBXUMXCY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01001 "KEGG DRUG"
xref: Patent:DE1024517 "Patent"
xref: ChemIDplus:115-79-7 "CAS Registry Number"
xref: DrugBank:DB01122 "DrugBank"
xref: Beilstein:7563564 "Beilstein Registry Number"
is_a: CHEBI:35273
is_a: CHEBI:36094
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:35942

[Term]
id: CHEBI:31185
name: Alcuronium chloride
alt_id: CHEBI:296356
is_a: CHEBI:23114
relationship: has_part CHEBI:55313

[Term]
id: CHEBI:133341
name: choline chloride
def: "A quaternary ammonium salt with choline cation and chloride anion." []
synonym: "Choline hydrochloride" EXACT [ChemIDplus:]
synonym: "(2-Hydroxyethyl)trimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "(beta-Hydroxyethyl)trimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "Cholini chloridum" EXACT INN [ChemIDplus:]
synonym: "Cloruro de colina" EXACT INN [ChemIDplus:]
synonym: "Trimethyl(2-hydroxyethyl)ammonium chloride" EXACT [ChemIDplus:]
synonym: "choline chloride" RELATED INN [ChEBI:]
synonym: "Chlorure de choline" EXACT INN [ChemIDplus:]
synonym: "Cholinium chloride" EXACT [ChemIDplus:]
synonym: "Hepacholine" EXACT [ChemIDplus:]
synonym: "2-Hydroxy-N,N,N,-trimethylethanaminium chloride" EXACT [ChemIDplus:]
synonym: "Choline chlorhydrate" EXACT [ChemIDplus:]
synonym: "2-hydroxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bilineurin chloride" EXACT [ChemIDplus:]
synonym: "Paresan" EXACT [ChemIDplus:]
synonym: "Biocolina" EXACT [ChemIDplus:]
synonym: "Biocoline" EXACT [ChemIDplus:]
synonym: "Lipotril" EXACT [ChemIDplus:]
synonym: "Chloride de choline" EXACT [ChemIDplus:]
synonym: "Luridin chloride" EXACT [ChemIDplus:]
synonym: "C5H14ClNO" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1/fC5H14NO.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGMZJAMFUVOLNK-OXFYQGRACO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:67-48-1 "CAS Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: ChemIDplus:67-48-1 "CAS Registry Number"
xref: Beilstein:3563126 "Beilstein Registry Number"
is_a: CHEBI:23114
relationship: has_part CHEBI:15354
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" EXACT [ChemIDplus:]
synonym: "trimethyl(2-carbamoyloxypropyl)ammonium chloride" EXACT [ChemIDplus:]
synonym: "2-carbamoyloxypropyltrimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXRMYXBSBOVVBH-JKIPEYGXCW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01019 "DrugBank"
xref: Beilstein:3731819 "Beilstein Registry Number"
xref: Patent:US1894162 "Patent"
xref: Patent:US2322375 "Patent"
xref: ChemIDplus:590-63-6 "CAS Registry Number"
xref: KEGG DRUG:D01000 "KEGG DRUG"
is_a: CHEBI:23003
is_a: CHEBI:35273
relationship: has_part CHEBI:3084
relationship: has_role CHEBI:38325
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" EXACT [ChEBI:]
synonym: "(R)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" EXACT [ChEBI:]
synonym: "(R)-(-)-carbamoyl-beta-methylcholine chloride" EXACT [ChEBI:]
synonym: "(-)-carbamoyl-beta-methylcholine chloride" EXACT [ChEBI:]
synonym: "C7H17ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m1./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXRMYXBSBOVVBH-KDPZRTPSDM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01019 "DrugBank"
is_a: CHEBI:3085
relationship: is_enantiomer_of CHEBI:59263

[Term]
id: CHEBI:59263
name: (S)-bethanechol chloride
def: "The (S)-enantiomer of bethanechol chloride." []
synonym: "(S)-carbamoyl-beta-methylcholine chloride" EXACT [ChEBI:]
synonym: "(S)-2-((aminocarbonyl)oxy)-N,N,N-trimethyl-1-propanaminium chloride" EXACT [ChEBI:]
synonym: "(S)-(+)-carbamoyl-beta-methylcholine chloride" EXACT [ChEBI:]
synonym: "(+)-carbamoyl-beta-methylcholine chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/t6-;/m0./s1/fC7H17N2O2.Cl/h8H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXRMYXBSBOVVBH-CYIANBRNDY" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01019 "DrugBank"
is_a: CHEBI:3085
relationship: is_enantiomer_of CHEBI:59262

[Term]
id: CHEBI:15858
name: bromide
alt_id: CHEBI:408053
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(-)" EXACT [IUPAC:]
synonym: "bromine anion" EXACT [NIST Chemistry WebBook:]
synonym: "bromide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromide" EXACT [KEGG COMPOUND:]
synonym: "Br-" EXACT [KEGG COMPOUND:]
synonym: "BROMIDE ION" EXACT [MSDchem:]
synonym: "bromide" EXACT [UniProt:]
synonym: "Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrH/h1H/p-1/fBr/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPELXLSAUQHCOX-ZMJNGJBWCE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:24959-67-9 "CAS Registry Number"
xref: Beilstein:3587179 "Beilstein Registry Number"
xref: Gmelin:14908 "Gmelin Registry Number"
xref: ChemIDplus:24959-67-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01324 "KEGG COMPOUND"
xref: MSDchem:BR "MSDchem"
is_a: CHEBI:16042
is_a: CHEBI:36896
relationship: is_conjugate_base_of CHEBI:47266

[Term]
id: CHEBI:22925
name: bromide salt
synonym: "bromides" EXACT [ChEBI:]
synonym: "bromide salts" EXACT [ChEBI:]
is_a: CHEBI:22928
is_a: CHEBI:33958
relationship: has_part CHEBI:15858

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

[Term]
id: CHEBI:48367
name: hydrobromide
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" EXACT [ChemIDplus:]
synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrobromide" EXACT [ChemIDplus:]
synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide" EXACT [IUPAC:]
synonym: "1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile monohydrobromide" EXACT [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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "C20H21FN2O.HBr" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[H][N+](C)(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H22FN2O.Br/h23H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIHMBLDNRMIGDW-ONIHZJMGCI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00822 "KEGG DRUG"
xref: Beilstein:5368282 "Beilstein Registry Number"
xref: ChemIDplus:59729-32-7 "CAS Registry Number"
is_a: CHEBI:48367
relationship: has_role CHEBI:35469
relationship: has_part CHEBI:3723

[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" EXACT [ChEBI:]
synonym: "poly-L-lysine hydrobromide (PLL6)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H74N12O7.Br.H/h44-48,54H;1h;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARHYOLADMXCVQI-JZPCMZTQDV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10930630 "PubMed citation"
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" EXACT [NIST Chemistry WebBook:]
synonym: "L-Lysine, homopolymer, hydrobromide" EXACT [ChemIDplus:]
synonym: "PLL49" EXACT [ChEBI:]
synonym: "(C6H14N2O2)n.(BrH)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25988-63-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:25988-63-0 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
is_a: CHEBI:48367
relationship: has_functional_parent CHEBI:53412

[Term]
id: CHEBI:4883
name: ethidium bromide
alt_id: CHEBI:147579
def: "An organic bromide salt that has formula C21H20N3.Br." []
synonym: "Homidium bromide" EXACT [KEGG COMPOUND:]
synonym: "Dromilac" EXACT [ChemIDplus:]
synonym: "Ethidium bromide" EXACT [KEGG COMPOUND:]
synonym: "3,8-diamino-5-ethyl-6-phenylphenanthridinium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "EtBr" EXACT [ChEBI:]
synonym: "2,7-diamino-10-ethyl-9-phenylphenanthridinium bromide" EXACT [ChemIDplus:]
synonym: "2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide" EXACT [ChemIDplus:]
synonym: "C21H20N3.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C21H20BrN3" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H20N3.Br/h23H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMMJGEGLRURXTF-TYEKYNTICG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3642536 "Beilstein Registry Number"
xref: KEGG COMPOUND:1239-45-8 "CAS Registry Number"
xref: ChemIDplus:1239-45-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11161 "KEGG COMPOUND"
relationship: has_part CHEBI:42478
relationship: has_role CHEBI:36335
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H23N2.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIYJHYMECSCDCR-BDLFKIMNCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1613-31-6 "CAS Registry Number"
xref: Beilstein:4116631 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "1-(4-amino-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide" EXACT [UniProt:]
synonym: "1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" EXACT [KEGG COMPOUND:]
synonym: "C14H19N4O.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H19N4O.Br/h15H2;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUWSQVZFXHIGLN-MSYIVKNFCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04905 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide" EXACT [ChEBI:]
synonym: "1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium bromide" EXACT [UniProt:]
synonym: "C14H18N3O2.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-].Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H18N3O2.Br/h19H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLLOMHPIZIGHBI-BHYARUJYCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04908 "KEGG COMPOUND"
is_a: CHEBI:38188
is_a: CHEBI:38340
is_a: CHEBI:48369


[Term]
id: CHEBI:46659
name: ipratropium bromide
def: "An organic bromide salt that has formula C20H30BrNO3." []
synonym: "ipratropium bromide anhydrous" EXACT [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: "ipratropium bromide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;/fC20H30NO3.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHLMOSXCXGLMMN-IWJFRPPSDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:10404264 "Beilstein Registry Number"
xref: ChemIDplus:22254-24-6 "CAS Registry Number"
relationship: has_part CHEBI:5956
is_a: CHEBI:48369

[Term]
id: CHEBI:5957
name: ipratropium bromide hydrate
def: "A hydrate that has formula C20H30NO3.H2O.Br." []
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: "Atrovent" EXACT [KEGG DRUG:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;/fC20H30NO3.Br.H2O/h;1h;/qm;-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEWHKYJURDBRMN-RVKQUINCDC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02212 "KEGG DRUG"
xref: ChemIDplus:66985-17-9 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:46659

[Term]
id: CHEBI:50373
name: homatropine methylbromide
def: "An azabicycloalkane that has formula C17H24NO3.Br." []
synonym: "8-Methylhomatropinium bromide" EXACT [ChemIDplus:]
synonym: "homatropine methylbromide" RELATED INN [WHO MedNet:]
synonym: "Methylhomatropine bromide" EXACT [ChemIDplus:]
synonym: "Tropinium methobromide mandelate" EXACT [ChemIDplus:]
synonym: "metilbromuro de homatropina" EXACT INN [WHO MedNet:]
synonym: "3-[2-hydroxy(phenyl)acetoxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-alpha-Hydroxy-8-methyl-1-alpha-H,5-alpha-H-tropanium bromide mandelate" EXACT [ChemIDplus:]
synonym: "Methylhomatropinum bromatum" EXACT [ChemIDplus:]
synonym: "Omatropina metilbromuro" EXACT [ChemIDplus:]
synonym: "homatropini methylbromidum" EXACT INN [WHO MedNet:]
synonym: "methylbromure d'homatropine" EXACT INN [WHO MedNet:]
synonym: "C17H24NO3.Br" RELATED FORMULA [KEGG DRUG:]
synonym: "[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H24NO3.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUFVKLQESJNNAN-ZGSRPKEBCB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00725 "DrugBank"
xref: ChemIDplus:80-49-9 "CAS Registry Number"
xref: Beilstein:3923192 "Beilstein Registry Number"
xref: KEGG DRUG:D02070 "KEGG DRUG"
is_a: CHEBI:48369
is_a: CHEBI:38295
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:49201

[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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H36NO.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXKAZKHSCKBZCB-CBVFILPKCP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00505 "DrugBank"
xref: Beilstein:3804036 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11761 "KEGG COMPOUND"
is_a: CHEBI:48369
relationship: has_part CHEBI:9701

[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" EXACT INN [WHO MedNet:]
synonym: "Methyloctatropine bromide" EXACT [KEGG COMPOUND:]
synonym: "octatropine methylbromide" EXACT INN [WHO MedNet:]
synonym: "8-Methyl-3-(2-propylpentanoyloxy)tropinium bromide" EXACT [ChemIDplus:]
synonym: "methylbromure d'octatropine" EXACT 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" EXACT INN [WHO MedNet:]
synonym: "Anisotropine methobromide" EXACT [ChemIDplus:]
synonym: "endo-8,8-Dimethyl-3-((1-oxo-2-propylpentyl)oxy)-8-azoniabicyclo(3.2.1)octane bromide" EXACT [ChEBI:]
synonym: "8-Methyltropinium bromide 2-propylpentanoate" EXACT [ChemIDplus:]
synonym: "8-Methyltropinium bromide 2-propylvalerate" EXACT [ChemIDplus:]
synonym: "C17H32NO2.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Br-].CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H32NO2.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSFKGMJOKUZAJM-XMWWQHADCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4059741 "Beilstein Registry Number"
xref: DrugBank:DB00517 "DrugBank"
xref: ChemIDplus:80-50-2 "CAS Registry Number"
xref: KEGG DRUG:D00232 "KEGG DRUG"
xref: KEGG COMPOUND:C06830 "KEGG COMPOUND"
xref: Patent:US2962499 "Patent"
is_a: CHEBI:38295
is_a: CHEBI:48369
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:48876

[Term]
id: CHEBI:51993
name: tetrabutylammonium bromide
alt_id: CHEBI:188038
def: "A tetrabutylammonium salt that has formula C16H36BrN." []
synonym: "tetra-N-butylammonium bromide" EXACT [NIST Chemistry WebBook:]
synonym: "TBAB" EXACT [NIST Chemistry WebBook:]
synonym: "N,N,N-tributylbutan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-tributyl-1-butanaminium bromide" EXACT [NIST Chemistry WebBook:]
synonym: "C16H36BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCC[N+](CCCC)(CCCC)CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H36N.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRMUNVKIHCOMHV-SLKHSEMMCI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1643-19-2 "CAS Registry Number"
xref: Beilstein:15077 "Gmelin Registry Number"
xref: Beilstein:3570983 "Beilstein Registry Number"
is_a: CHEBI:48369
is_a: CHEBI:51992

[Term]
id: CHEBI:52077
name: FM 1-43 dye
alt_id: CHEBI:537319
def: "An organic bromide salt that has formula C30H49Br2N3." []
synonym: "4-[2-[4-(dibutylamino)phenyl]ethenyl]-1-[3-(triethylammonio)propyl]-pyridiniumbromide" EXACT [ChEBI:]
synonym: "FM1-43" EXACT [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" EXACT [ChemIDplus:]
synonym: "C30H49Br2N3" RELATED FORMULA [ChEBI:]
synonym: "[Br-].[Br-].[H]C(=Cc1cc[n+](CCC[N+](CC)(CC)CC)cc1)c1ccc(cc1)N(CCCC)CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H49N3.2Br/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZUVCAGXYLMFEC-VSCZIYABCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:149838-22-2 "CAS Registry Number"
is_a: CHEBI:48369
is_a: CHEBI:35273
relationship: has_role CHEBI:51217
is_a: CHEBI:32876
is_a: CHEBI:38188
relationship: has_part CHEBI:52850

[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" EXACT [ChEBI:]
synonym: "FM4-64" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H53N3.2Br/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLCOJTKDARPCKE-GTLHGHBWCW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48369
is_a: CHEBI:35273
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52856

[Term]
id: CHEBI:52260
name: rhod-2 dye
def: "An organic bromide salt that has formula C52H59BrN4O19." []
synonym: "Rhod-2 AM" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC52H59N4O19.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWXWZOWDWYQKBK-INMBSBMZCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48369
relationship: has_role CHEBI:51217
is_a: CHEBI:37929
relationship: has_part CHEBI:52892

[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" EXACT [ChemIDplus:]
synonym: "4,5,4',5'-Dibenzo-3,3'-diethyl-9-methylthiacarbocyanine bromide" EXACT [ChemIDplus:]
synonym: "Stains-all" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H27N2S2.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPBRYMWMMKKRGC-NZYUNPSKCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7423-31-6 "CAS Registry Number"
is_a: CHEBI:48369
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
relationship: has_part CHEBI:52919

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC60H67N4O19.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPFIISQEADXBEO-DEHKOGRYCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48369
relationship: has_role CHEBI:51217
is_a: CHEBI:52157
relationship: has_parent_hydride CHEBI:52655
relationship: has_part CHEBI:52935

[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" EXACT [ChEBI:]
synonym: "3-(4,5-Dimethylthiazolyl-2)-2,5-diphenyltetrazolium bromide" EXACT [ChemIDplus:]
synonym: "3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide" EXACT [ChemIDplus:]
synonym: "Methylthiazoletetrazolium" EXACT [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" EXACT [ChemIDplus:]
synonym: "MTT" EXACT [ChemIDplus:]
synonym: "2-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide" EXACT [IUPAC:]
synonym: "Thiazolyl blue" EXACT [ChemIDplus:]
synonym: "Thiazolyl Blue Monotetrazolium" EXACT [ChemIDplus:]
synonym: "Thiazolyl blue tetrazolium bromide" EXACT [ChemIDplus:]
synonym: "C18H16BrN5S" RELATED FORMULA [ChEBI:]
synonym: "[Br-].Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H16N5S.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZKSAVLVSZKNRD-KNKCGSFHCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:298-93-1 "CAS Registry Number"
xref: Beilstein:3825277 "Beilstein Registry Number"
xref: CiteXplore:7994925 "PubMed citation"
is_a: CHEBI:48369
relationship: has_part CHEBI:53238

[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: "1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate" EXACT [ChemIDplus:]
synonym: "vecuronii bromidum" EXACT INN [ChemIDplus:]
synonym: "bromuro de vecuronio" EXACT INN [ChemIDplus:]
synonym: "bromure de vecuronium" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H57N2O4.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEPSYABRBFXYIB-UIZXJRRODF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17667569 "PubMed citation"
xref: DrugBank:50700-72-6 "CAS Registry Number"
xref: DrugBank:DB01339 "DrugBank"
xref: KEGG DRUG:D00767 "KEGG DRUG"
xref: KEGG DRUG:50700-72-6 "CAS Registry Number"
xref: Beilstein:7164568 "Beilstein Registry Number"
xref: ChemIDplus:50700-72-6 "CAS Registry Number"
is_a: CHEBI:35273
is_a: CHEBI:48369
relationship: has_part CHEBI:9939
relationship: has_role CHEBI:48878
relationship: has_role CHEBI:51372
relationship: has_functional_parent CHEBI:28859

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H53N2O4.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYTJKRAYGYRUJK-YXGKFIRYDM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00728 "DrugBank"
xref: ChemIDplus:119302-91-9 "CAS Registry Number"
xref: CiteXplore:17667569 "PubMed citation"
xref: KEGG DRUG:D00765 "KEGG DRUG"
xref: KEGG DRUG:119302-91-9 "CAS Registry Number"
xref: Beilstein:7161858 "Beilstein Registry Number"
xref: DrugBank:119302-91-9 "CAS Registry Number"
is_a: CHEBI:48369
is_a: CHEBI:35273
relationship: has_part CHEBI:8884
relationship: has_parent_hydride CHEBI:28859
relationship: has_role CHEBI:51372

[Term]
id: CHEBI:3567
name: cetyltrimethylammonium bromide
alt_id: CHEBI:207931
def: "The bromide salt of cetyltrimethylammonium" []
synonym: "N-Hexadecyltrimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "Trimethylhexadecylammonium bromide" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethylhexadecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ctmab" EXACT [ChemIDplus:]
synonym: "Palmityltrimethyl ammonium bromide" EXACT [ChemIDplus:]
synonym: "Cetrimide" EXACT [ChemIDplus:]
synonym: "hexadecyltrimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-hexadecanaminium bromide" EXACT [ChemIDplus:]
synonym: "N-Cetyltrimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "N-Hexadecyl-N,N,N-trimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "Cetyltrimethylammonium bromide" EXACT [KEGG COMPOUND:]
synonym: "Bromure de cetrimonium" EXACT [ChemIDplus:]
synonym: "CTAB" EXACT [ChemIDplus:]
synonym: "Cee dee" EXACT [ChemIDplus:]
synonym: "Cetab" EXACT [ChemIDplus:]
synonym: "Trimethylcetylammonium bromide" EXACT [KEGG COMPOUND:]
synonym: "n-Hexadecyltrimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "Bromat" RELATED [ChemIDplus:]
synonym: "Bromuro de cetrimonio" EXACT [ChemIDplus:]
synonym: "Cetyl trimethyl ammonium bromide" EXACT [ChemIDplus:]
synonym: "Cetrimonium bromide" EXACT [KEGG COMPOUND:]
synonym: "cetrimide" EXACT [ChEBI:]
synonym: "Centimide" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethylcetylammonium bromide" EXACT [ChemIDplus:]
synonym: "Cetrimonii bromidum" EXACT [ChemIDplus:]
synonym: "hexadecyltrimethylammonium bromide" EXACT [ChEMBL:]
synonym: "Hexadecyl-trimethyl-ammonium; bromide" EXACT [ChEMBL:]
synonym: "C19H42N.Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H42BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H42N.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZZYPRNAOMGNLH-WSYGYMEXCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:57-09-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11275 "KEGG COMPOUND"
xref: Gmelin:156228 "Gmelin Registry Number"
xref: CiteXplore:7526642 "PubMed citation"
xref: Beilstein:3598189 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: ChemIDplus:57-09-0 "CAS Registry Number"
xref: ChEMBL:15149689 "PubMed citation"
xref: ChEMBL:10669577 "PubMed citation"
xref: ChEMBL:17284452 "PubMed citation"
xref: ChEMBL:7381846 "PubMed citation"
xref: ChEMBL:17145794 "PubMed citation"
xref: ChEMBL:12127527 "PubMed citation"
xref: ChEMBL:9357523 "PubMed citation"
xref: ChEMBL:15916434 "PubMed citation"
is_a: CHEBI:35273
relationship: has_part CHEBI:39561
is_a: CHEBI:48369

[Term]
id: CHEBI:488385
name: alcuronium bromide
is_a: CHEBI:22925
relationship: has_part CHEBI:55313

[Term]
id: CHEBI:55316
name: acetylcholine bromide
def: "The bromide salt of acetylcholine." []
synonym: "Pragmoline" EXACT [ChemIDplus:]
synonym: "bromoacetylcholine" EXACT [ChEBI:]
synonym: "Tonocholin B" EXACT [ChemIDplus:]
synonym: "(2-Acetoxyethyl)trimethylammonium bromide" EXACT [ChEBI:]
synonym: "N,N,N-Trimethyl-2-acetoxyethylammonium bromide" EXACT [ChemIDplus:]
synonym: "2-acetoxyethyltrimethylammonium bromide" EXACT [ChEBI:]
synonym: "Trimethyl(2-acetoxyethyl)ammonium bromide" EXACT [ChemIDplus:]
synonym: "Acetylcholine bromhydrate" EXACT [ChemIDplus:]
synonym: "2-acetoxy-N,N,N-trimethylethanaminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetoxyethyl-trimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "(2-hydroxyethyltrimethyl)ammonium bromide acetate" EXACT [ChEBI:]
synonym: "Acetylcholine hydrobromide" EXACT [ChemIDplus:]
synonym: "C7H16BrNO2" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CC(=O)OCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/fC7H16NO2.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEHGKSPCAMLJDC-WHGAINHECU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66-23-9 "CAS Registry Number"
xref: Beilstein:3572117 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
is_a: CHEBI:35273
relationship: has_part CHEBI:15355
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" EXACT [NIST Chemistry WebBook:]
synonym: "C4H12BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].C[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12N.BrH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1/fC4H12N.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDFYFBUWEBINLX-OOQSOHLXCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64-20-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:64-20-0 "CAS Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: Beilstein:3620955 "Beilstein Registry Number"
is_a: CHEBI:22925
is_a: CHEBI:35273
relationship: has_part CHEBI:46020

[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" EXACT [ChemIDplus:]
synonym: "N,N,N-tripropylpropan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-tripropyl-1-propanaminium bromide (1:1)" EXACT [ChemIDplus:]
synonym: "C12H28BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCC[N+](CCC)(CCC)CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1/fC12H28N.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGQMOFGZRJUORO-OWCBXTJRCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3567846 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: ChemIDplus:1941-30-6 "CAS Registry Number"
is_a: CHEBI:22925
is_a: CHEBI:35273
relationship: has_part CHEBI:55319

[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" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-octanaminium bromide" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethyloctan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Octyltrimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "C11H26BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1/fC11H26N.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCOHAFVJQZPUKF-GGLIARJHCT" EXACT InChIKey [ChEBI:]
xref: ChEMBL:10669577 "PubMed citation"
xref: CiteXplore:6196640 "PubMed citation"
xref: Beilstein:3628448 "Beilstein Registry Number"
xref: ChemIDplus:2083-68-3 "CAS Registry Number"
is_a: CHEBI:35273
is_a: CHEBI:22925
relationship: has_part CHEBI:55321

[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" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyldecylammonium bromide" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-decanaminium bromide" EXACT [ChemIDplus:]
synonym: "Trimethyldecylammonium bromide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H30N.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLMFYJJFUUUCRZ-AFZVSERVCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3915222 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: ChEMBL:9357523 "PubMed citation"
xref: ChemIDplus:2082-84-0 "CAS Registry Number"
is_a: CHEBI:35273
is_a: CHEBI:22925
relationship: has_part CHEBI:55325

[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" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-dodecanaminiuim bromide" EXACT [ChemIDplus:]
synonym: "Dctab" EXACT [ChemIDplus:]
synonym: "Lauryltrimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "Trimethyllaurylammonium bromide" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethyldodecan-1-aminium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Morpan D" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyldodecan-1-ammonium bromide" EXACT [ChemIDplus:]
synonym: "Laurtrimonium bromide" EXACT [ChemIDplus:]
synonym: "N-Lauryl-N,N,N-trimethylammonium bromide" EXACT [ChemIDplus:]
synonym: "LTAB" EXACT [ChemIDplus:]
synonym: "C15H34BrN" RELATED FORMULA [ChEBI:]
synonym: "[Br-].CCCCCCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H34N.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJWSAJYUBXQQDR-RMINAUJGCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1119-94-4 "CAS Registry Number"
xref: Beilstein:3597463 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
is_a: CHEBI:35273
is_a: CHEBI:22925
relationship: has_part CHEBI:41378

[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" EXACT INN [ChemIDplus:]
synonym: "Proserine bromide" EXACT [ChemIDplus:]
synonym: "3-Dimethylcarbamoxyphenyl trimethyl ammonium bromide" EXACT [ChemIDplus:]
synonym: "Stigmanol bromide" EXACT [ChemIDplus:]
synonym: "Kirkstigmine bromide" EXACT [ChemIDplus:]
synonym: "3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leostigmine bromide" EXACT [ChemIDplus:]
synonym: "Neostigmine methyl bromide" EXACT [ChemIDplus:]
synonym: "3-Hydroxyphenyltrimethylammonium bromide dimethylcarbamic ester" EXACT [ChemIDplus:]
synonym: "Eustigmin bromide" EXACT [ChemIDplus:]
synonym: "Neoserine bromide" EXACT [ChemIDplus:]
synonym: "Philostigmin bromide" EXACT [ChemIDplus:]
synonym: "Synstigmin bromide" EXACT [ChemIDplus:]
synonym: "(m-Hydroxyphenyl)trimethylammonium bromide dimethylcarbamate" EXACT [ChemIDplus:]
synonym: "bromure de neostigmine" EXACT INN [ChemIDplus:]
synonym: "bromuro de neostigmina" EXACT INN [ChemIDplus:]
synonym: "neo-Proserin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H19N2O2.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LULNWZDBKTWDGK-XUBLIVMXCC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00995 "KEGG DRUG"
xref: Beilstein:3640678 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: KEGG COMPOUND:C08197 "KEGG COMPOUND"
xref: ChemIDplus:114-80-7 "CAS Registry Number"
is_a: CHEBI:22925
relationship: has_part CHEBI:7514

[Term]
id: CHEBI:16382
name: iodide
alt_id: CHEBI:5946
alt_id: CHEBI:49698
alt_id: CHEBI:14460
alt_id: CHEBI:408054
def: "A monoatomic iodine that has formula I." []
synonym: "iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "I(-)" EXACT [IUPAC:]
synonym: "iodide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine anion" EXACT [NIST Chemistry WebBook:]
synonym: "Iodide" EXACT [KEGG COMPOUND:]
synonym: "I-" EXACT [KEGG COMPOUND:]
synonym: "IODIDE ION" EXACT [MSDchem:]
synonym: "I" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[I-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HI/h1H/p-1/fI/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMBWDFGMSWQBCA-GQCYVPMTCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:14912 "Gmelin Registry Number"
xref: Beilstein:3587184 "Beilstein Registry Number"
xref: ChemIDplus:20461-54-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:20461-54-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00708 "KEGG COMPOUND"
xref: MSDchem:IOD "MSDchem"
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" EXACT [ChEBI:]
synonym: "iodides" EXACT [ChEBI:]
is_a: CHEBI:33958
relationship: has_part CHEBI:16382
is_a: CHEBI:24860

[Term]
id: CHEBI:33167
name: sodium iodide
def: "A metal iodide salt with a Na(+) counterion." []
synonym: "Sodium monoiodide" EXACT [ChemIDplus:]
synonym: "sodium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaI" EXACT [IUPAC:]
synonym: "INa" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[I-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HI.Na/h1H;/q;+1/p-1/fI.Na/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVAUCKIRQBBSSJ-OJCLKTPSCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:13715 "Gmelin Registry Number"
xref: ChemIDplus:7681-82-5 "CAS Registry Number"
is_a: CHEBI:38702
is_a: CHEBI:24858

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

[Term]
id: CHEBI:32038
name: pralidoxime iodide
alt_id: CHEBI:114005
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H/fC7H9N2O.I/h10H;1h/q+1;-1/b8-6+;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNBVYCDYFJUNLO-RKNYRSKPDM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:94-63-3 "CAS Registry Number"
xref: KEGG DRUG:D01572 "KEGG DRUG"
xref: Beilstein:3730697 "Beilstein Registry Number"
relationship: has_role CHEBI:50241
relationship: has_role CHEBI:38323
relationship: has_part CHEBI:8354
is_a: CHEBI:38188
is_a: CHEBI:50356

[Term]
id: CHEBI:4290
name: 1,1-dimethyl-4-phenylpiperazinium iodide
alt_id: CHEBI:172766
def: "A piperazinium salt that has formula C12H19N2.I." []
synonym: "1,1-Dimethyl-4-phenylpiperazine iodide" EXACT [ChemIDplus:]
synonym: "1,1-Dimethyl-4-phenylpiperazinium Iodide" EXACT [KEGG COMPOUND:]
synonym: "DMPP" EXACT [KEGG COMPOUND:]
synonym: "DMPP iodide" EXACT [ChemIDplus:]
synonym: "Dimethylphenylpiperazinium iodide" EXACT [KEGG COMPOUND:]
synonym: "1,1-dimethyl-4-phenylpiperazinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-Dimethyl-N'-phenylpiperazinium iodide" EXACT [ChemIDplus:]
synonym: "C12H19N2.I" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[I-].C[N+]1(C)CCN(CC1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H19N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFZJGFIKQCCLGK-BIVFEJLKCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3746109 "Beilstein Registry Number"
xref: KEGG COMPOUND:54-77-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07488 "KEGG COMPOUND"
xref: ChemIDplus:54-77-3 "CAS Registry Number"
is_a: CHEBI:46848
is_a: CHEBI:35273
is_a: CHEBI:46849
relationship: has_role CHEBI:47958
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" EXACT [ChemIDplus:]
synonym: "1,1'-diethyl-2,2'-cyanine iodide" EXACT [ChemIDplus:]
synonym: "diethylcyanine iodide" EXACT [ChemIDplus:]
synonym: "pseudoisocyanine iodide" EXACT [ChemIDplus:]
synonym: "1,1'-diethyl-2,2'-quinocyanine iodide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H23N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMYRVMSXMHEDTL-YWVYLURLCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:977-96-8 "CAS Registry Number"
xref: Beilstein:3819880 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "pinaflavol" EXACT [ChemIDplus:]
synonym: "(2-(p-(dimethylamino)styryl)ethyl)pyridinium iodide" EXACT [ChemIDplus:]
synonym: "2-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H21N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMAXNNVXIBDEMV-FRNJMBMNCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:4169767 "Beilstein Registry Number"
xref: ChemIDplus:3785-01-1 "CAS Registry Number"
is_a: CHEBI:37960
relationship: has_part CHEBI:38008
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-{2-[4-(dimethylamino)phenyl]vinyl}-1-ethylpyridinium iodide" EXACT [IUPAC:]
synonym: "4-(p-dimethylaminostyryl)-1-ethylpyridinium iodide" EXACT [ChEBI:]
synonym: "C17H21IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H21N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QALDEYCJTBAWJV-FRNJMBMNCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:7106569 "Beilstein Registry Number"
is_a: CHEBI:37960
relationship: has_part CHEBI:38006
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" EXACT INN [WHO MedNet:]
synonym: "ioduro de tridihexetilo" EXACT 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" EXACT [ChemIDplus:]
synonym: "tridihexethyli iodidum" EXACT INN [WHO MedNet:]
synonym: "Tridihexethyl iodide" EXACT [KEGG COMPOUND:]
synonym: "3-Diethylamino-1-phenyl-1-cyclohexyl-1-propanol ethiodide" EXACT [ChemIDplus:]
synonym: "tridihexethyl iodide" RELATED INN [WHO MedNet:]
synonym: "Trihexethyl iodide" EXACT [ChemIDplus:]
synonym: "1-Cyclohexyl-3-diethylamino-1-phenyl-1-propanol ethiodide" EXACT [ChemIDplus:]
synonym: "alpha-(2-Diethylaminoethyl)-alpha-phenylcyclohexanemethanol ethiodide" EXACT [ChemIDplus:]
synonym: "Propethonum iodide" EXACT [ChemIDplus:]
synonym: "(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium iodide" EXACT [ChemIDplus:]
synonym: "C21H36NO.I" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H36NO.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFEDLMLHAGASHB-SWGPQMLGCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3802106 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07862 "KEGG COMPOUND"
xref: ChemIDplus:125-99-5 "CAS Registry Number"
xref: Patent:US2913494 "Patent"
xref: DrugBank:DB00505 "DrugBank"
is_a: CHEBI:50356
relationship: has_part CHEBI:9701

[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(C=C([H])c1cc[n+](CC\\C(CCC\\C(CC[n+]2ccc(C([H])=CC([H])=C3Oc4ccccc4N3C)c5ccccc25)=[N+](/C)C)=[N+](\\C)C)c6ccccc16)=C7Oc8ccccc8N7C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC53H58N6O2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSBNEYNPYQFYNM-YZRXVWEHCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:156312-20-8 "CAS Registry Number"
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
relationship: has_part CHEBI:52948

[Term]
id: CHEBI:51224
name: YoYo-1
def: "An organic iodide salt that has formula C49H58I4N6O2." []
synonym: "1,1'-(1,3-propanediylbis((dimethyliminio)-3,1-propanediyl))bis(4-(3-methyl-2(3H)-benzoxazolylidene)methyl)quinolinium tetraiodide" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium) tetraiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]quinolinium} 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" EXACT [ChemIDplus:]
synonym: "C49H58I4N6O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c3cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]4ccc(C([H])=C5Oc6ccccc6N5C)c7ccccc47)c8ccccc38" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC49H58N6O2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRRMZXFOOGQMFA-FUSJEJKBCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:143413-85-8 "CAS Registry Number"
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
relationship: has_part CHEBI:52947

[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" EXACT [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)c3cc[n+](CCC[N+](C)(C)C)c4ccccc34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H29N3O.2I/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULHRKLSNHXXJLO-YGUBZXIICI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:152068-09-2 "CAS Registry Number"
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
is_a: CHEBI:35273
relationship: has_part CHEBI:52936

[Term]
id: CHEBI:51240
name: propidium iodide
alt_id: CHEBI:358736
def: "An organic iodide salt that has formula C27H34I2N4." []
synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium diiodide" EXACT [ChemIDplus:]
synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "propidium diiodide" EXACT [ChemIDplus:]
synonym: "C27H34I2N4" RELATED FORMULA [ChEBI:]
synonym: "[I-].[I-].CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H34N4.2I/h29H;2*1h/q+2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJMOSONTPMZWPB-ODMBFSPTCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3843838 "Beilstein Registry Number"
xref: ChemIDplus:25535-16-4 "CAS Registry Number"
is_a: CHEBI:50356
relationship: has_part CHEBI:51246

[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" EXACT [ChemIDplus:]
synonym: "1,1'-Diethyl-4,4'-quinocarbocyanine iodide" EXACT [ChemIDplus:]
synonym: "Kryptocyanine" EXACT [ChemIDplus:]
synonym: "Cryptocyanine iodide" EXACT [ChemIDplus:]
synonym: "Kryptocyanine iodide" EXACT [ChemIDplus:]
synonym: "Cryptocyanine" EXACT [ChEBI:]
synonym: "1,1'-Diethylquino-(4)-carbocyanine iodide" EXACT [ChemIDplus:]
synonym: "Kryptocyanin" EXACT [ChemIDplus:]
synonym: "C25H25N2.I" RELATED FORMULA [ChemIDplus:]
synonym: "[I-].[H]C(C([H])=C1C=CN(CC)c2ccccc12)=C([H])c3cc[n+](CC)c4ccccc34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H25N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEJANLKHJMMNQB-FSSPRILBCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4727-50-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:4727-50-8 "CAS Registry Number"
xref: Beilstein:4116840 "Beilstein Registry Number"
is_a: CHEBI:26513
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52786

[Term]
id: CHEBI:51606
name: dithiazanine iodide
def: "An organic iodide salt that has formula C23H23N2S2.I." []
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" EXACT [ChemIDplus:]
synonym: "3,3'-Diethyl-2,2'-thiadicarbocyanine iodide" EXACT [ChemIDplus:]
synonym: "3,3'-Diethylthiadicarbocyanine iodide" EXACT [ChemIDplus:]
synonym: "dithiazanine iodide" RELATED INN [WHO MedNet:]
synonym: "dithiazanini iodidum" EXACT INN [WHO MedNet:]
synonym: "Diethylthiadicarbocyanine iodide" EXACT [ChemIDplus:]
synonym: "iodure de dithiazanine" EXACT INN [WHO MedNet:]
synonym: "ioduro de ditiazanina" EXACT INN [WHO MedNet:]
synonym: "3-Ethyl-2-(5-(3-ethyl-2-benzothiazolinylidene)-1,3-pentadienyl)benzothiazolium iodide" EXACT [ChemIDplus:]
synonym: "3,3'-Diethyldithiacarbodicyanine iodide" EXACT [ChemIDplus:]
synonym: "3,3'-Diethylpentamethinethiacyanine iodide" EXACT [ChemIDplus:]
synonym: "C23H23N2S2.I" RELATED FORMULA [ChemIDplus:]
synonym: "[I-].[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c3sc4ccccc4[n+]3CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H23N2S2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNQDKWZEUULFPX-RWTGLYIQCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3838938 "Beilstein Registry Number"
xref: ChemIDplus:514-73-8 "CAS Registry Number"
is_a: CHEBI:50356
is_a: CHEBI:37947
relationship: has_role CHEBI:51217
relationship: has_role CHEBI:35443
relationship: has_part CHEBI:52787

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H31N3O.2I/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVUUXEGAYWQURQ-ABXNYRSGCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51548
is_a: CHEBI:50356
is_a: CHEBI:47704
is_a: CHEBI:37960
is_a: CHEBI:26513
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52946

[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" EXACT [ChemIDplus:]
synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]ethenyl}-1-methylpyridinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DASPI" EXACT [ChemIDplus:]
synonym: "2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-1-methylpyridinium iodide" EXACT [IUPAC:]
synonym: "2M2PM" EXACT [ChemIDplus:]
synonym: "2-Di-1-ASP" EXACT [ChEBI:]
synonym: "2-[p-(dimethylamino)styryl]-1-methylpyridinium iodide" EXACT [NIST Chemistry WebBook:]
synonym: "C16H19IN2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[I-].CN(C)c1ccc(cc1)\\C=C\\c2cccc[n+]2C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H19N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPOIQAIBZGSIDD-VUQDELEDCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3776369 "Beilstein Registry Number"
xref: ChemIDplus:2156-29-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:2156-29-8 "CAS Registry Number"
is_a: CHEBI:38188
is_a: CHEBI:32876
relationship: has_role CHEBI:51217
is_a: CHEBI:50356
relationship: has_part CHEBI:52783

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H18ClN2S.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSIFMINXCSHZPQ-CXNULLSNCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:9029254 "Beilstein Registry Number"
relationship: has_role CHEBI:51217
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])c3sc4ccccc4[n+]3C)C=C1)c5sc6ccccc6[n+]5C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H54N6S2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYBKADJAOBUHAD-QZWRJCLLCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
relationship: has_part CHEBI:52802

[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])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c3sc4ccccc4[n+]3C)C=C1)=C([H])c5sc6ccccc6[n+]5C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H58N6S2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIZZRDIAIPYKJZ-HGCMDFJHCH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
relationship: has_part CHEBI:52803

[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" EXACT [ChEBI:]
synonym: "C5_DI (C5-di-indolenine)" EXACT [ChEBI:]
synonym: "C29H35N2.I" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=C([H])C([H])=C1N(CC)c2ccccc2C1(C)C)C([H])=C([H])C3=[N+](CC)c4ccccc4C3(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H35N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWHSKYHCPUDDMY-AQPSHFFMCY" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:50356
is_a: CHEBI:37989
relationship: has_part CHEBI:52807

[Term]
id: CHEBI:51899
name: C5-oxacyanine
alt_id: CHEBI:228274
def: "A 1,3-benzoxazole that has formula C23H23IN2O2." []
synonym: "Oxadicarbocyanine (C5) dye" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H23N2O2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLDZYSUDOQXJOU-IADJIDLYCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:51548
relationship: has_part CHEBI:52805

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H37N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOCQTYXDGSDJGM-AXOCBTPPCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52813

[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" EXACT [ChEBI:]
synonym: "DiR" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC63H101N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIOTPLALDYAEH-IGJVSZMTCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
relationship: has_functional_parent CHEBI:51901
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52820

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h34,36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOPCOKFMJOYXHI-XWQTZBKQCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:51901

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H25N2O2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZLDSPSTABQEQP-JRBXXZIFCH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
is_a: CHEBI:51548
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52814

[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" EXACT [ChEBI:]
synonym: "DiA" EXACT [ChemIDplus:]
synonym: "4-(4-Dihexadecylaminostyryl)N-methylpyridium, iodide" EXACT [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" EXACT [IUPAC:]
synonym: "DIASP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC46H79N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPGZWUVVEWKKDQ-TUJBAPNICF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:114041-00-8 "CAS Registry Number"
is_a: CHEBI:50356
is_a: CHEBI:38188
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52816

[Term]
id: CHEBI:52781
name: C3-oxacyanine
alt_id: CHEBI:52034
alt_id: CHEBI:228312
alt_id: CHEBI:51894
def: "A C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end." []
synonym: "DOCI dye" EXACT [ChEBI:]
synonym: "3,3'-Diethyloxacarbocyanine iodide" EXACT [ChemIDplus:]
synonym: "C3-Oxacyanine" EXACT [ChEBI:]
synonym: "3,3'-Diethyl-2,2'-oxadicarbocyanine iodide" EXACT [ChemIDplus:]
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]" EXACT [ChEBI:]
synonym: "Oxacarbocyanine (C3)" EXACT [ChEBI:]
synonym: "C21H21IN2O2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21N2O2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIZZUEJIOKEFFZ-RHNAGVNSCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:905-96-4 "CAS Registry Number"
xref: Beilstein:3898542 "Beilstein Registry Number"
relationship: has_part CHEBI:52812
is_a: CHEBI:50356
is_a: CHEBI:37960
is_a: CHEBI:51548
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "5,6-Dichloro-2-(3-(5,6-dichloro-1,3-diethyl-2-benzimidazolinylidene)propenyl)-1,3-diethylbenzimidazolium iodide" EXACT [ChemIDplus:]
synonym: "JC-1" EXACT [ChemIDplus:]
synonym: "JC1 dye" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H27Cl4N4.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYNNIUVBDKICAX-CFGMIMHSCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3520-43-2 "CAS Registry Number"
xref: Beilstein:6110369 "Beilstein Registry Number"
is_a: CHEBI:37960
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52862

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC47H56N8O2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUYSLLNKJLKJDL-DFNUKKCMCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52863

[Term]
id: CHEBI:52103
name: LoLo-1 dye
def: "An organic iodide salt that has formula C47H54Br2I4N8S2." []
synonym: "LOLO-1 iodide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC47H54Br2N8S2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTHOOPKJNUQDMN-ZEFUTWRBCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52867

[Term]
id: CHEBI:52218
name: pinacyanol iodide
def: "An organic iodide salt that has formula C25H25IN2." []
synonym: "Pinacyanole" EXACT [ChemIDplus:]
synonym: "Sensitol Red" EXACT [ChemIDplus:]
synonym: "1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbocyanine" EXACT [ChemIDplus:]
synonym: "C25H25IN2" RELATED FORMULA [ChEBI:]
synonym: "[I-].[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H25N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWYZFXLSWMXLDM-FSSPRILBCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4117070 "Beilstein Registry Number"
xref: ChemIDplus:605-91-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:605-91-4 "CAS Registry Number"
is_a: CHEBI:37960
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52877

[Term]
id: CHEBI:52219
name: PoPo-1
def: "An organic iodide salt that has formula C41H54I4N6O2." []
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: "Benzoxazolium, 2,2 -[1,3-propanediylbis[(dimethyliminio)-3,1-propanediyl- 1(4H)-pyridinyl-4-ylidenemethylidyne]]bis[3-methyl]- , tetraiodide" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H54N6O2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOLJGYHEBJNGBV-AADGHKACCW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
relationship: has_part CHEBI:52887

[Term]
id: CHEBI:52220
name: PoPo-3
def: "A PoPo-3(4+) that has formula C45H58I4N6O2." []
synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)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: "2,2'-{propane-1,3-diylbis[(dimethylammonio)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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H58N6O2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYPIAQJSRPTNTI-VGEDIFEWCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H27N3O.2I/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBKMWMZYHZILHF-INXKHFGXCH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52885

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29N3O.2I/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZQJZBNARVNSLQ-PWNZQBCRCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52886

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H29N3S.2I/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPXHITFUCHFTKR-PDWXOGLCCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52927

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H31N3S.2I/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHNORJFCVHUPNH-LCTMWBPNCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50356
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52928

[Term]
id: CHEBI:52298
name: ToTo-1
def: "An organic iodide salt that has formula C49H58I4N6S2." []
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" EXACT [ChemIDplus:]
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'-{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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC49H58N6S2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZZINWWGSYUHGU-SPMFUVLOCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:143413-84-7 "CAS Registry Number"
is_a: CHEBI:50356
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52929

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC55H62N6S2.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHCARZIOVPWZCF-FMFDRAKXCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:166196-17-4 "CAS Registry Number"
is_a: CHEBI:37960
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52930

[Term]
id: CHEBI:52694
name: C3-indocyanine
alt_id: CHEBI:579310
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" EXACT [ChEBI:]
synonym: "Indocarbocyanine(C3)" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H33N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGRNGKUSEZTBMB-AZLSZISLCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4088977 "Beilstein Registry Number"
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:50356
relationship: has_part CHEBI:52804

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H23N2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIPKWLIHFGTFQV-PGLWQBPACS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6101936 "Beilstein Registry Number"
xref: ChemIDplus:105802-46-8 "CAS Registry Number"
is_a: CHEBI:50356
relationship: has_role CHEBI:51217
is_a: CHEBI:32876
is_a: CHEBI:38188
relationship: has_part CHEBI:52920

[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" EXACT [SUBMITTER:]
synonym: "(C8H10IN)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53245
is_a: CHEBI:50356
is_a: CHEBI:38188

[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" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethylethanaminium iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-Trimethylethanaminium iodide" EXACT [ChemIDplus:]
synonym: "Trimethylethylammonium iodide" EXACT [ChemIDplus:]
synonym: "C5H14IN" RELATED FORMULA [ChEBI:]
synonym: "[I-].CC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14N.HI/c1-5-6(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1/fC5H14N.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPEBBUBSCOELHI-WJQYWUQKCD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6196640 "PubMed citation"
xref: Beilstein:3911187 "Beilstein Registry Number"
xref: ChemIDplus:51-93-4 "CAS Registry Number"
is_a: CHEBI:35273
is_a: CHEBI:24858

[Term]
id: CHEBI:30417
name: astatide
def: "An elemental astatine that has formula At." []
synonym: "At(-)" EXACT [IUPAC:]
synonym: "astatide" EXACT IUPAC_NAME [IUPAC:]
synonym: "astatide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "At" RELATED FORMULA [ChEBI:]
synonym: "[At-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/At/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDAZFUUMKCQRLN-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:473904 "Gmelin Registry Number"
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" EXACT [ChEBI:]
relationship: has_part CHEBI:16042
is_a: CHEBI:24866
is_a: CHEBI:37578

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

[Term]
id: CHEBI:46713
name: fluorite
synonym: "Fluorit" EXACT [ChEBI:]
synonym: "fluorspar" EXACT [ChemIDplus:]
synonym: "Flussspat" EXACT [ChEBI:]
synonym: "CaF2" RELATED FORMULA [ChEBI:]
xref: Gmelin:11252 "Gmelin Registry Number"
xref: ChemIDplus:14542-23-5 "CAS Registry Number"
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
relationship: has_part CHEBI:37994
is_a: CHEBI:33958

[Term]
id: CHEBI:30030
name: auride(1-)
def: "An elemental gold that has formula Au." []
synonym: "Au(-)" EXACT [ChEBI:]
synonym: "auride" EXACT IUPAC_NAME [IUPAC:]
synonym: "auride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLBIBGCHGHXZDD-UHFFFAOYAH" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "B(-)" EXACT [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGLYHUVZMIRFNT-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:18869-19-7 "CAS Registry Number"
xref: Gmelin:14907 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "carbide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTNCBHBYULLTCL-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33419
is_a: CHEBI:33429

[Term]
id: CHEBI:33010
name: chromide(1-)
def: "A monoatomic monoanion that has formula Cr." []
synonym: "chromium anion" EXACT [NIST Chemistry WebBook:]
synonym: "chromide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(-)" EXACT [IUPAC:]
synonym: "chromide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAVSLMYESNIBIW-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:19498-56-7 "CAS Registry Number"
xref: Gmelin:75150 "Gmelin Registry Number"
is_a: CHEBI:33429

[Term]
id: CHEBI:29104
name: kalide
def: "An elemental potassium that has formula K." []
synonym: "kalide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "kalide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Potassium anion" EXACT [NIST Chemistry WebBook:]
synonym: "K(-)" EXACT [IUPAC:]
synonym: "kalide" EXACT IUPAC_NAME [IUPAC:]
synonym: "K" RELATED FORMULA [ChEBI:]
synonym: "[K-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/K/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWWOIRWVTCLRBA-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:19128-96-2 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Li(-)" EXACT [IUPAC:]
synonym: "lithide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[Li-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSRVKRSRQFOUEF-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14808-04-9 "CAS Registry Number"
is_a: CHEBI:33429

[Term]
id: CHEBI:29102
name: natride
def: "An elemental sodium that has formula Na." []
synonym: "sodium anion" EXACT [NIST Chemistry WebBook:]
synonym: "Na(-)" EXACT [IUPAC:]
synonym: "natride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "natride(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "natride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na" RELATED FORMULA [ChEBI:]
synonym: "[Na-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVGHZEYNQYAORP-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:14914 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:19181-13-6 "CAS Registry Number"
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)" EXACT [IUPAC:]
synonym: "Si(-)" EXACT [IUPAC:]
synonym: "Silicon anion" EXACT [NIST Chemistry WebBook:]
synonym: "silicide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJELPJZFDFLHEY-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14337-02-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "phosphide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P(-)" RELATED [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFZANLXOAFSSGC-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16050-72-9 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rb/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKTONJJWIAOTTR-UHFFFAOYAB" EXACT 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(-)" EXACT [IUPAC:]
synonym: "francide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr" RELATED FORMULA [ChEBI:]
synonym: "[Fr-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fr/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZUSFFYFNBTCET-UHFFFAOYAV" EXACT 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(-)" EXACT [IUPAC:]
synonym: "caeside" EXACT IUPAC_NAME [IUPAC:]
synonym: "caeside(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cs" RELATED FORMULA [ChEBI:]
synonym: "[Cs-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cs/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFFJFSFVERDMBQ-UHFFFAOYAT" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "Zn(-)" EXACT [IUPAC:]
synonym: "zincide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(1-)" EXACT [ChemIDplus:]
synonym: "zincide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Zn/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFLZNUWLGDSEQA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:19229-95-9 "CAS Registry Number"
xref: ChemIDplus:19229-95-9 "CAS Registry Number"
is_a: CHEBI:27365
is_a: CHEBI:33429

[Term]
id: CHEBI:50086
name: monoatomic tetraanion
synonym: "monoatomic tetraanions" EXACT [ChEBI:]
synonym: "[*-4]" EXACT 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-)" EXACT [IUPAC:]
synonym: "germide" EXACT [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[Ge-4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ge/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDUHXLSMNANTJB-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50086
is_a: CHEBI:50087

[Term]
id: CHEBI:23906
name: monoatomic cation
synonym: "monoatomic cations" EXACT [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" EXACT [UniProt:]
synonym: "monoatomic dications" EXACT [ChEBI:]
synonym: "Divalent cation" EXACT [KEGG COMPOUND:]
synonym: "divalent inorganic cations" EXACT [ChEBI:]
synonym: "[*++]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00572 "KEGG COMPOUND"
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+)" EXACT [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBDSXVIYZYSRII-UHFFFAOYAW" EXACT 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: "helium-4(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha" EXACT [IUPAC:]
synonym: "(4)He(2+)" EXACT [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[4He++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/q+2/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBDSXVIYZYSRII-IGMARMGPEU" EXACT InChIKey [ChEBI:]
xref: Gmelin:53474 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "(4)2He" EXACT [IUPAC:]
synonym: "helium-4" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[4He]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-IGMARMGPEH" EXACT InChIKey [ChEBI:]
xref: Gmelin:14207 "Gmelin Registry Number"
is_a: CHEBI:30217
relationship: has_part CHEBI:30216

[Term]
id: CHEBI:30220
name: helion
def: "Nucleus of the (3)He atom." []
synonym: "(3)He(2+)" EXACT [IUPAC:]
synonym: "helion" EXACT IUPAC_NAME [IUPAC:]
synonym: "h" EXACT [IUPAC:]
synonym: "helium-3(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[3He++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/q+2/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBDSXVIYZYSRII-BJUDXGSMEE" EXACT 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" EXACT [ChemIDplus:]
synonym: "helium-3" RELATED [ChEBI:]
synonym: "(3)2He" EXACT [IUPAC:]
synonym: "(3)He" EXACT [IUPAC:]
synonym: "helium, isotope of mass 3" EXACT [ChemIDplus:]
synonym: "helium-3" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[3He]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-BJUDXGSMER" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14762-55-1 "CAS Registry Number"
xref: Gmelin:14208 "Gmelin Registry Number"
is_a: CHEBI:30217
relationship: has_part CHEBI:30220

[Term]
id: CHEBI:37136
name: barium(2+)
alt_id: CHEBI:32593
alt_id: CHEBI:34552
alt_id: CHEBI:49494
def: "A barium cation that has formula Ba." []
synonym: "barium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ba(2+)" EXACT [IUPAC:]
synonym: "Ba2+" EXACT [KEGG COMPOUND:]
synonym: "Barium" RELATED [KEGG COMPOUND:]
synonym: "BARIUM ION" EXACT [MSDchem:]
synonym: "Ba" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ba++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ba/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDFCIPNJCBUZJN-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:6848 "Gmelin Registry Number"
xref: ChemIDplus:22541-12-4 "CAS Registry Number"
xref: KEGG COMPOUND:C13881 "KEGG COMPOUND"
xref: MSDchem:BA "MSDchem"
is_a: CHEBI:39125
is_a: CHEBI:30412

[Term]
id: CHEBI:48775
name: cadmium(2+)
alt_id: CHEBI:48773
alt_id: CHEBI:3290
def: "An elemental cadmium that has formula Cd." []
synonym: "CADMIUM ION" EXACT [MSDchem:]
synonym: "cadmium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium, ion (Cd2+)" EXACT [ChemIDplus:]
synonym: "Cd2+" EXACT [KEGG COMPOUND:]
synonym: "Cd(2+)" EXACT [UniProt:]
synonym: "cadmium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd(2+)" EXACT [IUPAC:]
synonym: "Cd" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cd++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLZRMCYVCSSEQC-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: MSDchem:CD "MSDchem"
xref: KEGG COMPOUND:C01413 "KEGG COMPOUND"
xref: Gmelin:6851 "Gmelin Registry Number"
xref: ChemIDplus:22537-48-0 "CAS Registry Number"
is_a: CHEBI:30412
is_a: CHEBI:25213
is_a: CHEBI:37249

[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" EXACT [ChemIDplus:]
synonym: "chromium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(2+)" EXACT [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZEDIBTVIIJELN-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:6854 "Gmelin Registry Number"
xref: ChemIDplus:22541-79-3 "CAS Registry Number"
is_a: CHEBI:30412
is_a: CHEBI:33516

[Term]
id: CHEBI:49588
name: europium(2+)
alt_id: CHEBI:32997
alt_id: CHEBI:49587
def: "An elemental europium that has formula Eu." []
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+)" EXACT [IUPAC:]
synonym: "EUROPIUM ION" EXACT [MSDchem:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[Eu++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Eu/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGVUQZZTJGLWJV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:6844 "Gmelin Registry Number"
xref: MSDchem:EU "MSDchem"
is_a: CHEBI:30412
is_a: CHEBI:37267

[Term]
id: CHEBI:30549
name: germanium(2+)
def: "A monoatomic dication that has formula Ge." []
synonym: "germanium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge(2+)" EXACT [IUPAC:]
synonym: "germanium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "germanium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[Ge++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ge/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMJFOQOIQKIVNJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:30724 "Gmelin Registry Number"
is_a: CHEBI:30412

[Term]
id: CHEBI:49807
name: lead(2+)
alt_id: CHEBI:30179
alt_id: CHEBI:49804
def: "An elemental lead that has formula Pb." []
synonym: "lead(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pb(2+)" EXACT [IUPAC:]
synonym: "lead(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lead, ion (Pb2+)" EXACT [ChemIDplus:]
synonym: "lead(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "LEAD (II) ION" EXACT [MSDchem:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[Pb++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pb/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVPVRDXYQKGNMQ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:6861 "Gmelin Registry Number"
xref: ChemIDplus:14280-50-3 "CAS Registry Number"
xref: MSDchem:PB "MSDchem"
is_a: CHEBI:30412
is_a: CHEBI:37193

[Term]
id: CHEBI:31767
name: lead diacetate
def: "A lead coordination entity that has formula 2C2H3O2.Pb." []
synonym: "Bleidiazetat" EXACT [ChEBI:]
synonym: "Bleidiacetat" EXACT [ChEBI:]
synonym: "lead diacetate" EXACT [ChemIDplus:]
synonym: "lead acetate" EXACT [ChemIDplus:]
synonym: "lead acetate (anhydrous)" EXACT [ChemIDplus:]
synonym: "Blei(II)-azetat" EXACT [ChEBI:]
synonym: "salt of Saturn" EXACT [ChEBI:]
synonym: "Bleizucker" EXACT [ChEBI:]
synonym: "sugar of lead" EXACT [ChemIDplus:]
synonym: "plumbous acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H4O2.Pb/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Pb/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUWSLQUAAYEZAF-OFRKVJRJCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1099661 "Beilstein Registry Number"
xref: Beilstein:6919265 "Beilstein Registry Number"
xref: Gmelin:1042008 "Gmelin Registry Number"
xref: KEGG DRUG:D01945 "KEGG DRUG"
xref: Gmelin:21797 "Gmelin Registry Number"
xref: KEGG COMPOUND:301-04-2 "CAS Registry Number"
xref: Gmelin:327405 "Gmelin Registry Number"
xref: ChemIDplus:301-04-2 "CAS Registry Number"
relationship: has_role CHEBI:24852
relationship: has_part CHEBI:49807
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" EXACT [ChemIDplus:]
synonym: "lead(II) acetate trihydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H4O2.3H2O.Pb/c2*1-2(3)4;;;;/h2*1H3,(H,3,4);3*1H2;/q;;;;;+2/p-2/f2C2H3O2.3H2O.Pb/q2*-1;;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCEUZMYFCCOOQO-TXGYFSJOCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3730298 "Beilstein Registry Number"
xref: Gmelin:44555 "Gmelin Registry Number"
xref: ChemIDplus:6080-56-4 "CAS Registry Number"
is_a: CHEBI:35505
is_a: CHEBI:37185
relationship: has_part CHEBI:31767

[Term]
id: CHEBI:30475
name: tin(2+)
def: "An elemental tin that has formula Sn." []
synonym: "Sn(2+)" EXACT [IUPAC:]
synonym: "tin(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tin, ion (Sn2+)" EXACT [ChemIDplus:]
synonym: "tin(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUTCEZPPWBHGIX-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22541-90-8 "CAS Registry Number"
xref: Gmelin:6867 "Gmelin Registry Number"
is_a: CHEBI:30412
is_a: CHEBI:37767

[Term]
id: CHEBI:30691
name: osmium(2+)
def: "A monoatomic dication that has formula Os." []
synonym: "osmium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "osmium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os(2+)" EXACT [IUPAC:]
synonym: "osmium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Os/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQZFZDIZKWNWFX-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:104915 "Gmelin Registry Number"
is_a: CHEBI:30412

[Term]
id: CHEBI:49832
name: platinum(2+)
alt_id: CHEBI:29787
alt_id: CHEBI:49831
def: "An elemental platinum that has formula Pt." []
synonym: "platinum, ion (Pt2+)" EXACT [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+)" EXACT [IUPAC:]
synonym: "PLATINUM (II) ION" EXACT [MSDchem:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pt/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRGDZIGMBDGFTC-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:53480 "Gmelin Registry Number"
xref: ChemIDplus:22542-10-5 "CAS Registry Number"
xref: MSDchem:PT "MSDchem"
is_a: CHEBI:30412
is_a: CHEBI:49202

[Term]
id: CHEBI:30686
name: ruthenium(2+)
def: "A monoatomic dication that has formula Ru." []
synonym: "Ruthenium, ion(2+)" EXACT [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+)" EXACT [IUPAC:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ru/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAYGSLOSTXKUBW-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22541-59-9 "CAS Registry Number"
xref: Gmelin:85872 "Gmelin Registry Number"
is_a: CHEBI:30412

[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+)" EXACT [ChEBI:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/U/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=APTCBRLTBRHWIW-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:203187 "Gmelin Registry Number"
is_a: CHEBI:30412
is_a: CHEBI:33500

[Term]
id: CHEBI:33004
name: vanadium(2+)
def: "A vanadium cation that has formula V." []
synonym: "V(2+)" EXACT [IUPAC:]
synonym: "vanadium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(2+), ion" EXACT [ChemIDplus:]
synonym: "vanadium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/V/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLSRSXLJVJVBIK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15121-26-3 "CAS Registry Number"
xref: Gmelin:6864 "Gmelin Registry Number"
is_a: CHEBI:30412
is_a: CHEBI:35172

[Term]
id: CHEBI:49978
name: yttrium(2+)
alt_id: CHEBI:49977
alt_id: CHEBI:33334
def: "A monoatomic dication that has formula Y." []
synonym: "YTTRIUM ION" EXACT [MSDchem:]
synonym: "yttrium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "yttrium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "yttrium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Y(2+)" EXACT [ChEBI:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[Y++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Y/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAJPZYFHSCFBCI-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:Y1 "MSDchem"
xref: Gmelin:369730 "Gmelin Registry Number"
is_a: CHEBI:30412

[Term]
id: CHEBI:35104
name: strontium(2+)
alt_id: CHEBI:33514
alt_id: CHEBI:34982
alt_id: CHEBI:49891
def: "A strontium cation that has formula Sr." []
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+)" EXACT [IUPAC:]
synonym: "Strontium" EXACT [KEGG COMPOUND:]
synonym: "Sr2+" EXACT [KEGG COMPOUND:]
synonym: "STRONTIUM ION" EXACT [MSDchem:]
synonym: "Sr" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Sr++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sr/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWYYWQHXAPXYMF-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:6868 "Gmelin Registry Number"
xref: ChemIDplus:22537-39-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:22537-39-9 "CAS Registry Number"
xref: KEGG COMPOUND:C13884 "KEGG COMPOUND"
xref: MSDchem:SR "MSDchem"
is_a: CHEBI:39129
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+)" EXACT [IUPAC:]
synonym: "beryllium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWOSZCQLSAMRQW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:6849 "Gmelin Registry Number"
xref: ChemIDplus:22537-20-8 "CAS Registry Number"
is_a: CHEBI:30412
is_a: CHEBI:39132

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Beryllium sulphate" EXACT [ChemIDplus:]
synonym: "BeO4S" RELATED FORMULA [ChEBI:]
synonym: "[Be++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fBe.O4S/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQHXBDOEECKORE-XHAJIQDGCO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11207315 "PubMed citation"
xref: CiteXplore:2469014 "PubMed citation"
xref: CiteXplore:11423174 "PubMed citation"
xref: CiteXplore:18768897 "PubMed citation"
xref: NIST Chemistry WebBook:13510-49-1 "CAS Registry Number"
xref: CiteXplore:11897645 "PubMed citation"
xref: Gmelin:8296 "Gmelin Registry Number"
xref: CiteXplore:16951350 "PubMed citation"
xref: CiteXplore:18250483 "PubMed citation"
xref: ChemIDplus:13510-49-1 "CAS Registry Number"
is_a: CHEBI:51336
relationship: has_part CHEBI:30502

[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" EXACT [ChemIDplus:]
synonym: "Beryllium monosulfate tetrahydrate" EXACT [ChemIDplus:]
synonym: "Beryllium sulfate, tetrahydrate (1:1:4)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.H2O4S.4H2O/c;1-5(2,3)4;;;;/h;(H2,1,2,3,4);4*1H2/q+2;;;;;/p-2/fBe.O4S.4H2O/qm;-2;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIMYTQPLZWDZFE-GREJACNACK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11207315 "PubMed citation"
xref: ChemIDplus:7787-56-6 "CAS Registry Number"
xref: Gmelin:38154 "Gmelin Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:53473

[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+)" EXACT [IUPAC:]
synonym: "gadolinium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Gd/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVTDZAPQOTUWGV-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:336961 "Gmelin Registry Number"
is_a: CHEBI:37285
is_a: CHEBI:30412

[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+)" EXACT [IUPAC:]
synonym: "lanthanum(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[La++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/La/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRFPZGRQQKMEX-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:17246 "Gmelin Registry Number"
is_a: CHEBI:37215
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" EXACT [NIST Chemistry WebBook:]
synonym: "Ca(2+)" EXACT [UniProt:]
synonym: "calcium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CALCIUM ION" EXACT [MSDchem:]
synonym: "Ca2+" EXACT [KEGG COMPOUND:]
synonym: "Ca(2+)" EXACT [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++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHPQYMZQTOCNFJ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14127-61-8 "CAS Registry Number"
xref: Gmelin:6850 "Gmelin Registry Number"
xref: ChemIDplus:14127-61-8 "CAS Registry Number"
xref: MSDchem:CA "MSDchem"
xref: KEGG COMPOUND:C00076 "KEGG COMPOUND"
is_a: CHEBI:39123
is_a: CHEBI:30412

[Term]
id: CHEBI:18420
name: magnesium(2+)
alt_id: CHEBI:6635
alt_id: CHEBI:13379
alt_id: CHEBI:49736
alt_id: CHEBI:25112
def: "A magnesium cation that has formula Mg." []
synonym: "magnesium, doubly charged positive ion" EXACT [NIST Chemistry WebBook:]
synonym: "magnesium(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium, ion (Mg(2+))" EXACT [ChemIDplus:]
synonym: "magnesium(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mg2+" EXACT [KEGG COMPOUND:]
synonym: "magnesium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mg(2+)" EXACT [IUPAC:]
synonym: "Mg(2+)" EXACT [UniProt:]
synonym: "MAGNESIUM ION" EXACT [MSDchem:]
synonym: "Mg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mg++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLVVSXFLKOJNIY-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22537-22-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:22537-22-0 "CAS Registry Number"
xref: Gmelin:6857 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00305 "KEGG COMPOUND"
xref: MSDchem:MG "MSDchem"
is_a: CHEBI:39127
is_a: CHEBI:30412

[Term]
id: CHEBI:48828
name: cobalt(2+)
alt_id: CHEBI:48827
alt_id: CHEBI:23337
alt_id: CHEBI:187048
def: "A cobalt cation that has formula Co." []
synonym: "COBALT (II) ION" EXACT [MSDchem:]
synonym: "cobalt(II) cation" RELATED [ChEBI:]
synonym: "Co2+" EXACT [ChEBI:]
synonym: "cobalt(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(2+) ion" RELATED [ChEBI:]
synonym: "Co(2+)" EXACT [UniProt:]
synonym: "Co(2+)" EXACT [UniProt:]
synonym: "cobalt(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobaltous ion" EXACT [ChEBI:]
synonym: "cobalt(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Co" RELATED FORMULA [ChEBI:]
synonym: "[Co++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLJKHNWPARRRJB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:CO "MSDchem"
xref: ChemIDplus:22541-53-3 "CAS Registry Number"
xref: Gmelin:6853 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "cobalt(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt Brown" EXACT [ChemIDplus:]
synonym: "Cobalt sulfate" EXACT [ChemIDplus:]
synonym: "CoSO4" EXACT [ChemIDplus:]
synonym: "Cobaltous sulfate" EXACT [ChemIDplus:]
synonym: "Cobalt(II) sulfate" EXACT [ChemIDplus:]
synonym: "Cobalt (2+) sulfate" EXACT [NIST Chemistry WebBook:]
synonym: "CoO4S" RELATED FORMULA [ChEBI:]
synonym: "[Co++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCo.O4S/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTVIXTQDYHMGHF-SYCXODPLCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:270126 "Gmelin Registry Number"
xref: CiteXplore:2415590 "PubMed citation"
xref: Gmelin:8292 "Gmelin Registry Number"
xref: ChemIDplus:10124-43-3 "CAS Registry Number"
xref: Gmelin:268815 "Gmelin Registry Number"
xref: Gmelin:270959 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10124-43-3 "CAS Registry Number"
is_a: CHEBI:51336
relationship: has_part CHEBI:48828

[Term]
id: CHEBI:29036
name: copper(2+)
alt_id: CHEBI:20882
alt_id: CHEBI:187251
alt_id: CHEBI:23380
alt_id: CHEBI:49550
def: "A copper cation that has formula Cu." []
synonym: "copper, ion (Cu2+)" EXACT [ChemIDplus:]
synonym: "copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu(II)" EXACT [ChEBI:]
synonym: "copper(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(II) cation" RELATED [ChEBI:]
synonym: "cupric ion" EXACT [ChEBI:]
synonym: "Cu(2+)" EXACT [UniProt:]
synonym: "Cu2+" EXACT [ChEBI:]
synonym: "copper(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "COPPER (II) ION" EXACT [MSDchem:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPVYNHNXODAKFH-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15158-11-9 "CAS Registry Number"
xref: Gmelin:6855 "Gmelin Registry Number"
xref: MSDchem:CU "MSDchem"
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 sulfate" EXACT [ChemIDplus:]
synonym: "copper(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(II) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cupric sulfate anhydrous" EXACT [ChemIDplus:]
synonym: "CuSO4" RELATED [IUPAC:]
synonym: "Cupric sulfate" RELATED [ChemIDplus:]
synonym: "CuO4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCu.O4S/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARUVKPQLZAKDPS-NJTCMIMLCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7758-98-7 "CAS Registry Number"
xref: Gmelin:8294 "Gmelin Registry Number"
xref: CiteXplore:8566016 "PubMed citation"
xref: CiteXplore:10469300 "PubMed citation"
relationship: has_part CHEBI:29036
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" EXACT [IUPAC:]
synonym: "copper(2+) sulfate--water (1/5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cupric sulfate pentahydrate" EXACT [ChemIDplus:]
synonym: "copper(II) sulfate, pentahydrate" EXACT [ChemIDplus:]
synonym: "Cupric sulfate" RELATED [KEGG COMPOUND:]
synonym: "copper(2+) sulfate (1:1) pentahydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2/fCu.O4S.5H2O/qm;-2;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZCCFEFSEZPSOG-QLBZKNHHCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7758-99-8 "CAS Registry Number"
xref: CiteXplore:7615984 "PubMed citation"
xref: KEGG COMPOUND:C12279 "KEGG COMPOUND"
xref: ChEMBL:3351847 "PubMed citation"
relationship: has_part CHEBI:23414
is_a: CHEBI:35505
is_a: CHEBI:51336
relationship: has_part CHEBI:121741

[Term]
id: CHEBI:121741
name: copper sulphate(5.H2O)
is_a: CHEBI:51336
relationship: has_part CHEBI:29036

[Term]
id: CHEBI:29033
name: iron(2+)
alt_id: CHEBI:34754
alt_id: CHEBI:13319
alt_id: CHEBI:21129
alt_id: CHEBI:13321
alt_id: CHEBI:24876
alt_id: CHEBI:49599
def: "An iron cation that has formula Fe." []
synonym: "iron ion(2+)" EXACT [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: "Fe2+" EXACT [KEGG COMPOUND:]
synonym: "Fe(II)" EXACT [KEGG COMPOUND:]
synonym: "Ferrous ion" EXACT [KEGG COMPOUND:]
synonym: "Iron(2+)" EXACT [KEGG COMPOUND:]
synonym: "Fe(2+)" EXACT [UniProt:]
synonym: "FE (II) ION" EXACT [MSDchem:]
synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Fe++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWYNVVGOOAEACU-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15438-31-0 "CAS Registry Number"
xref: Gmelin:6845 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14818 "KEGG COMPOUND"
xref: MSDchem:FE2 "MSDchem"
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(II)" EXACT [ChemIDplus:]
synonym: "manganese(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn(2+)" EXACT [UniProt:]
synonym: "manganese, ion (Mn2+)" EXACT [ChemIDplus:]
synonym: "manganous ion" EXACT [ChemIDplus:]
synonym: "MANGANESE (II) ION" EXACT [MSDchem:]
synonym: "manganese(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAEMQWOKJMHJLA-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16397-91-4 "CAS Registry Number"
xref: Gmelin:6858 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:16397-91-4 "CAS Registry Number"
xref: MSDchem:MN "MSDchem"
is_a: CHEBI:30412
is_a: CHEBI:25155

[Term]
id: CHEBI:16793
name: mercury(2+)
alt_id: CHEBI:5714
alt_id: CHEBI:25200
alt_id: CHEBI:49640
alt_id: CHEBI:13370
alt_id: CHEBI:25199
def: "A mercury cation that has formula Hg." []
synonym: "Hg(2+)" EXACT [IUPAC:]
synonym: "Hg(2+)" EXACT [UniProt:]
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+" EXACT [KEGG COMPOUND:]
synonym: "mercury(II)" EXACT [ChEBI:]
synonym: "MERCURY (II) ION" EXACT [MSDchem:]
synonym: "Hg(2+)" EXACT [UniProt:]
synonym: "mercuric ion" EXACT [ChEBI:]
synonym: "mercury(II) cation" RELATED [ChEBI:]
synonym: "mercury(2+) ion" RELATED [ChEBI:]
synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Hg++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hg/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQPIGGFYSBELGY-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00703 "KEGG COMPOUND"
xref: ChEBI:c0096 "UM-BBD compID"
xref: MSDchem:HG "MSDchem"
is_a: CHEBI:25197
is_a: CHEBI:30412
is_a: CHEBI:25213

[Term]
id: CHEBI:49786
name: nickel(2+)
alt_id: CHEBI:187047
alt_id: CHEBI:49785
alt_id: CHEBI:25517
def: "An ion of nickel carrying a double positive charge." []
synonym: "NICKEL (II) ION" EXACT [MSDchem:]
synonym: "nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel, ion (Ni2+)" EXACT [ChemIDplus:]
synonym: "nickelous ion" EXACT [ChEBI:]
synonym: "Ni2+" EXACT [KEGG COMPOUND:]
synonym: "Ni(2+)" EXACT [IUPAC:]
synonym: "nickel(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni(2+)" EXACT [UniProt:]
synonym: "Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEQPNABPJHWNSG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: MSDchem:NI "MSDchem"
xref: Gmelin:6859 "Gmelin Registry Number"
xref: ChemIDplus:14701-22-5 "CAS Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "Nickel sulphate" EXACT [ChemIDplus:]
synonym: "NiSO4" EXACT [IUPAC:]
synonym: "Nickel(II) sulfate (1:1)" EXACT [ChemIDplus:]
synonym: "nickel(II) sulfate" EXACT [IUPAC:]
synonym: "NiO4S" RELATED FORMULA [ChEBI:]
synonym: "[Ni++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fNi.O4S/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGQLOGILCSXPEA-JREQEGMCCQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11207315 "PubMed citation"
xref: CiteXplore:10444250 "PubMed citation"
xref: CiteXplore:11851891 "PubMed citation"
xref: CiteXplore:1694310 "PubMed citation"
xref: CiteXplore:2415590 "PubMed citation"
xref: CiteXplore:10444249 "PubMed citation"
xref: ChemIDplus:7786-81-4 "CAS Registry Number"
xref: CiteXplore:2477914 "PubMed citation"
xref: CiteXplore:8566016 "PubMed citation"
xref: CiteXplore:2026136 "PubMed citation"
xref: CiteXplore:10975816 "PubMed citation"
xref: CiteXplore:18837732 "PubMed citation"
xref: CiteXplore:7615984 "PubMed citation"
xref: CiteXplore:14634084 "PubMed citation"
xref: CiteXplore:7687268 "PubMed citation"
xref: NIST Chemistry WebBook:7786-81-4 "CAS Registry Number"
xref: Gmelin:8299 "Gmelin Registry Number"
xref: CiteXplore:10469300 "PubMed citation"
xref: CiteXplore:8891004 "PubMed citation"
is_a: CHEBI:51336
relationship: has_part CHEBI:49786

[Term]
id: CHEBI:53437
name: nickel sulfate hexahydrate
def: "The hexahydrate of nickel sulfate." []
synonym: "Nickel sulfate hexahydrate" EXACT [ChemIDplus:]
synonym: "nickel(2+) sulfate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel sulphate hexahydrate" EXACT [ChemIDplus:]
synonym: "Nickel(2+) sulfate hexahydrate" EXACT [ChemIDplus:]
synonym: "Nickelous sulfate hexahydrate" EXACT [ChemIDplus:]
synonym: "Nickel(II) sulfate hexahydrate" EXACT [ChemIDplus:]
synonym: "Nickel monosulfate hexahydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni.H2O4S.6H2O/c;1-5(2,3)4;;;;;;/h;(H2,1,2,3,4);6*1H2/q+2;;;;;;;/p-2/fNi.O4S.6H2O/qm;-2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRIWRJBSCGCBID-WWJARHFFCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:22317 "Gmelin Registry Number"
xref: CiteXplore:12756270 "PubMed citation"
xref: CiteXplore:7615984 "PubMed citation"
xref: ChemIDplus:10101-97-0 "CAS Registry Number"
xref: CiteXplore:14734778 "PubMed citation"
is_a: CHEBI:35505
relationship: has_part CHEBI:53001

[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" EXACT [ChemIDplus:]
synonym: "Nickelous sulfate heptahydrate" EXACT [ChemIDplus:]
synonym: "Nickel(II) sulfate heptahydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fNi.O4S.7H2O/qm;-2;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGKAGKFVPCOHQW-XAALFCIDCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10101-98-1 "CAS Registry Number"
xref: CiteXplore:11207315 "PubMed citation"
xref: Gmelin:10712 "Gmelin Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:53001

[Term]
id: CHEBI:29105
name: zinc(2+)
alt_id: CHEBI:49972
alt_id: CHEBI:10113
alt_id: CHEBI:49982
alt_id: CHEBI:27368
def: "A zinc ion that has formula Zn." []
synonym: "Zn(2+)" EXACT [UniProt:]
synonym: "zinc(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc(II) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc, ion (Zn2+)" EXACT [ChemIDplus:]
synonym: "ZINC ION" EXACT [MSDchem:]
synonym: "Zn2+" EXACT [KEGG COMPOUND:]
synonym: "Zn(2+)" EXACT [IUPAC:]
synonym: "zinc(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc cation" EXACT [IUPAC:]
synonym: "Zn(II)" EXACT [KEGG COMPOUND:]
synonym: "Zn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Zn++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Zn/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTFCDOFLOPIGGS-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23713-49-7 "CAS Registry Number"
xref: Gmelin:6869 "Gmelin Registry Number"
xref: MSDchem:ZN "MSDchem"
xref: KEGG COMPOUND:C00038 "KEGG COMPOUND"
is_a: CHEBI:27365
is_a: CHEBI:30412
is_a: CHEBI:25213

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

[Term]
id: CHEBI:33504
name: alkali metal cation
synonym: "alkali metal cations" EXACT [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: "LITHIUM ION" EXACT [MSDchem:]
synonym: "Li(+)" EXACT [IUPAC:]
synonym: "Lithium, ion (Li1+)" EXACT [ChemIDplus:]
synonym: "lithium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium cation" EXACT [NIST Chemistry WebBook:]
synonym: "lithium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium, ion" EXACT [NIST Chemistry WebBook:]
synonym: "lithium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[Li+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBBGRARXTFLTSG-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: MSDchem:LI "MSDchem"
xref: ChemIDplus:17341-24-1 "CAS Registry Number"
xref: Gmelin:15205 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:17341-24-1 "CAS Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:33504

[Term]
id: CHEBI:53474
name: lithium sulfate
def: "A compound of lithium and sulfate in which the ratio of lithium (+1) to sulfate is 2:1." []
synonym: "dilithium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lithium sulfate" EXACT [KEGG DRUG:]
synonym: "Lithium sulphate" EXACT [ChemIDplus:]
synonym: "Lithiophor" EXACT [NIST Chemistry WebBook:]
synonym: "Dilthium sulfate" EXACT [NIST Chemistry WebBook:]
synonym: "Li2SO4" EXACT [NIST Chemistry WebBook:]
synonym: "Li2O4S" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Li.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Li.O4S/q2m;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INHCSSUBVCNVSK-RUPIMFHACB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2469014 "PubMed citation"
xref: Gmelin:6364 "Gmelin Registry Number"
xref: KEGG DRUG:10377-48-7 "CAS Registry Number"
xref: KEGG DRUG:D08137 "KEGG DRUG"
xref: ChemIDplus:10377-48-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:10377-48-7 "CAS Registry Number"
is_a: CHEBI:51336
relationship: has_part CHEBI:49713
relationship: has_role CHEBI:35469

[Term]
id: CHEBI:29101
name: sodium(1+)
alt_id: CHEBI:9175
alt_id: CHEBI:26717
alt_id: CHEBI:49766
def: "An elemental sodium that has formula Na." []
synonym: "sodium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na(+)" EXACT [UniProt:]
synonym: "sodium ion" EXACT [UniProt:]
synonym: "Na(+)" EXACT [UniProt:]
synonym: "Na+" EXACT [KEGG COMPOUND:]
synonym: "sodium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na(+)" EXACT [IUPAC:]
synonym: "SODIUM ION" EXACT [MSDchem:]
synonym: "Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKNQFGJONOIPTF-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:15196 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:17341-25-2 "CAS Registry Number"
xref: ChemIDplus:17341-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01330 "KEGG COMPOUND"
xref: MSDchem:NA "MSDchem"
is_a: CHEBI:33504
is_a: CHEBI:37246
is_a: CHEBI:25414

[Term]
id: CHEBI:26714
name: sodium salt
synonym: "Natriumsalze" EXACT [ChEBI:]
synonym: "Natriumsalz" EXACT [ChEBI:]
synonym: "sodium salts" EXACT [ChEBI:]
is_a: CHEBI:26712
is_a: CHEBI:35479
relationship: has_part CHEBI:29101

[Term]
id: CHEBI:37586
name: sodium phosphate
synonym: "sodium phosphate" EXACT [ChemIDplus:]
synonym: "phosphoric acid, sodium salt" EXACT [ChemIDplus:]
synonym: "sodium orthophosphate" RELATED [ChemIDplus:]
synonym: "sodium phosphates" EXACT [ChEBI:]
synonym: "sodium salt of phosphoric acid" EXACT [ChemIDplus:]
xref: ChemIDplus:7632-05-5 "CAS Registry Number"
is_a: CHEBI:24838
is_a: CHEBI:26714

[Term]
id: CHEBI:37585
name: sodium dihydrogenphosphate
alt_id: CHEBI:411242
def: "A sodium phosphate that has formula H2NaO4P." []
synonym: "sodium dihydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "monosodium phosphate" EXACT [ChemIDplus:]
synonym: "phosphoric acid, monosodium salt" EXACT [ChemIDplus:]
synonym: "NaH2PO4" EXACT [IUPAC:]
synonym: "sodium phosphate, monobasic" EXACT [ChemIDplus:]
synonym: "sodium dihydrogen phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "sodium phosphate monobasic anhydrous" EXACT [ChemIDplus:]
synonym: "H2NaO4P" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1/fNa.H2O4P/h;1-2H/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJPJDKMHJJGVTQ-SACGRWMQCX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7558-80-7 "CAS Registry Number"
xref: Gmelin:12533 "Gmelin Registry Number"
xref: ChemIDplus:7558-80-7 "CAS Registry Number"
is_a: CHEBI:37586

[Term]
id: CHEBI:34683
name: disodium hydrogenphosphate
alt_id: CHEBI:236282
def: "A sodium phosphate that has formula HNa2O4P." []
synonym: "disodium monohydrogen phosphate" EXACT [ChemIDplus:]
synonym: "Disodium phosphate" EXACT [KEGG COMPOUND:]
synonym: "disodium hydrogen phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "disodium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2HPO4" EXACT [ChEBI:]
synonym: "disodium acid orthophosphate" EXACT [ChemIDplus:]
synonym: "Dibasic sodium phosphate" EXACT [KEGG COMPOUND:]
synonym: "HNa2O4P" RELATED FORMULA [ChEBI:]
synonym: "HO4P.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[Na+].OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2/f2Na.HO4P/h;;1H/q2m;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNIILDVGGAEEIG-SQYQQCHWCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:33547 "Gmelin Registry Number"
xref: KEGG COMPOUND:C13558 "KEGG COMPOUND"
xref: KEGG COMPOUND:7558-79-4 "CAS Registry Number"
xref: ChemIDplus:7558-79-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7558-79-4 "CAS Registry Number"
is_a: CHEBI:37586

[Term]
id: CHEBI:37583
name: trisodium phosphate
alt_id: CHEBI:411291
def: "A sodium phosphate that has formula Na3O4P." []
synonym: "tribasic sodium orthophosphate" EXACT [ChemIDplus:]
synonym: "sodium phosphate, tribasic" EXACT [ChemIDplus:]
synonym: "sodium orthophosphate" RELATED [ChemIDplus:]
synonym: "sodium phosphate" RELATED [NIST Chemistry WebBook:]
synonym: "trisodium phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tertiary sodium phosphate" EXACT [ChemIDplus:]
synonym: "tertiaeres Natriumphosphat(V)" EXACT [ChEBI:]
synonym: "tribasic sodium phosphate" EXACT [ChemIDplus:]
synonym: "Na3PO4" EXACT [IUPAC:]
synonym: "phosphoric acid trisodium salt" EXACT [ChemIDplus:]
synonym: "Trinatriumphosphat" EXACT [ChemIDplus:]
synonym: "Na3O4P" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[O-]P([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Na.H3O4P/c;;;1-5(2,3)4/h;;;(H3,1,2,3,4)/q3*+1;/p-3/f3Na.O4P/q3m;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYFMWSXOAZQYPI-LOSJUTGGCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7601-54-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:7601-54-9 "CAS Registry Number"
xref: Gmelin:13228 "Gmelin Registry Number"
is_a: CHEBI:37586

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

[Term]
id: CHEBI:29377
name: sodium carbonate
alt_id: CHEBI:411503
def: "A carbonate salt that has formula CNa2O3." []
synonym: "sodium carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2CO3" EXACT [IUPAC:]
synonym: "Natriumkarbonat" EXACT [ChEBI:]
synonym: "disodium carbonate" EXACT [NIST Chemistry WebBook:]
synonym: "disodium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNa2O3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2/fCO3.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDBYLPFSWZWCQE-SPBCKLOGCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:497-19-8 "CAS Registry Number"
xref: ChemIDplus:497-19-8 "CAS Registry Number"
is_a: CHEBI:38700
is_a: CHEBI:46721

[Term]
id: CHEBI:35863
name: monosodium aurothiomalate
def: "A gold coordination entity that has formula C4H4AuNaO4S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H4O4S.Au.Na/h9h,5H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTEMOXGFFHXNNS-KTVNFBDWCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1211734 "Gmelin Registry Number"
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)" EXACT [KEGG DRUG:]
synonym: "Gold sodium thiomalate" EXACT [KEGG DRUG:]
synonym: "Sodium aurothiomalate" EXACT [KEGG DRUG:]
xref: ChemIDplus:12244-57-4 "CAS Registry Number"
xref: KEGG DRUG:12244-57-4 "CAS Registry Number"
xref: KEGG DRUG:D00992 "KEGG DRUG"
relationship: has_role CHEBI:35842
is_a: CHEBI:33971
relationship: has_part CHEBI:35863
relationship: has_part CHEBI:35864
is_a: CHEBI:38700

[Term]
id: CHEBI:38699
name: sodium fluoroacetate
alt_id: CHEBI:393569
def: "An organic sodium salt that has formula C2H2FNaO2." []
synonym: "sodium monofluoroacetate" EXACT [ChemIDplus:]
synonym: "fluoroacetic acid sodium salt" EXACT [ChemIDplus:]
synonym: "sodium fluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumfluoracetat" EXACT [ChemIDplus:]
synonym: "C2H2FNaO2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]C(=O)CF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1/fC2H2FO2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGFYQVQAXANWJU-HEOICMPKCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:470376 "Gmelin Registry Number"
xref: Beilstein:3915223 "Beilstein Registry Number"
xref: ChemIDplus:62-74-8 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:18172
relationship: has_role CHEBI:33288

[Term]
id: CHEBI:35864
name: disodium aurothiomalate
alt_id: CHEBI:408918
def: "A gold coordination entity that has formula C4H3AuNa2O4S." []
synonym: "disodium [2-(sulfanyl-kappaS)butanedioato(3-)]aurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3AuNa2O4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]C(=O)CC(S[Au])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H3O4S.Au.2Na/h9h;;;/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXIHRIQNJCRFQX-VFXBWFTMCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:1268392 "Gmelin Registry Number"
xref: Gmelin:1308855 "Gmelin Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "sodium glycocholate" EXACT [ChemIDplus:]
synonym: "glycocholate sodium" EXACT [ChemIDplus:]
synonym: "monosodium glycocholic acid" EXACT [ChemIDplus:]
synonym: "N-choloylglycine, monosodium salt" EXACT [ChemIDplus:]
synonym: "sodium N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycocholate sodium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H42NO6.Na/h27H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OABYVIYXWMZFFJ-GOAXGKBEDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:863-57-0 "CAS Registry Number"
xref: Beilstein:3854517 "Beilstein Registry Number"
is_a: CHEBI:22868
relationship: has_part CHEBI:29746

[Term]
id: CHEBI:36276
name: sodium taurocholate
alt_id: CHEBI:569513
def: "A bile salt that has formula C26H44NNaO7S." []
synonym: "taurocholate sodium" EXACT [ChemIDplus:]
synonym: "taurocholate sodium salt" EXACT [ChemIDplus:]
synonym: "taurocholic acid sodium salt" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H44NO7S.Na/h27H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAJWGJBVLPIOOH-XMOFQHHLDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:145-42-6 "CAS Registry Number"
xref: Beilstein:3901620 "Beilstein Registry Number"
is_a: CHEBI:22868
relationship: has_part CHEBI:36257

[Term]
id: CHEBI:30058
name: sodium dicyanoaurate(1-)
def: "An organic sodium salt that has formula C2AuN2Na." []
synonym: "sodium dicyanoaurate" EXACT [ChemIDplus:]
synonym: "sodium dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na[Au(CN)2]" EXACT [IUPAC:]
synonym: "sodium gold(I) cyanide" EXACT [ChemIDplus:]
synonym: "sodium bis(cyano-kappaC)aurate(1-)" EXACT [ChemIDplus:]
synonym: "sodium dicyanoaurate(I)" EXACT [ChemIDplus:]
synonym: "C2AuN2Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].N#C[Au-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CN.Au.Na/c2*1-2;;/q;;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGYSFIGTWNEYKS-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:1431729 "Gmelin Registry Number"
xref: ChemIDplus:15280-09-8 "CAS Registry Number"
relationship: has_part CHEBI:49491
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H39O5.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRHMKIHPTBHXPF-SCUBABJUDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:361-09-1 "CAS Registry Number"
xref: Beilstein:4289807 "Beilstein Registry Number"
is_a: CHEBI:23169
is_a: CHEBI:36277
is_a: CHEBI:38700

[Term]
id: CHEBI:34659
name: sodium cyanotriphenylborate
def: "A tetraorganoborate salt that has formula C19H15BN.Na." []
synonym: "Cyanotriphenylborate" EXACT [KEGG COMPOUND:]
synonym: "sodium (cyano-kappaC)(triphenyl)borate(1-)" EXACT [ChEBI:]
synonym: "sodium (cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium (cyano-C)triphenylborate(1-)" EXACT [ChemIDplus:]
synonym: "sodium cyanotriphenylborate(1-)" EXACT [ChemIDplus:]
synonym: "sodium cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cesignost" EXACT [ChemIDplus:]
synonym: "C19H15BN.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNLQNWKYDWFECJ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:14568-16-2 "CAS Registry Number"
xref: ChemIDplus:14568-16-2 "CAS Registry Number"
xref: KEGG COMPOUND:C13721 "KEGG COMPOUND"
xref: Gmelin:245189 "Gmelin Registry Number"
xref: Beilstein:3794683 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:38895
is_a: CHEBI:50935

[Term]
id: CHEBI:32954
name: sodium acetate
alt_id: CHEBI:404383
def: "An organic sodium salt that has formula C2H3NaO2." []
synonym: "sodium acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumazetat" EXACT [ChEBI:]
synonym: "sodium acetate anhydrous" EXACT [ChemIDplus:]
synonym: "anhydrous sodium acetate" EXACT [ChemIDplus:]
synonym: "acetic acid, sodium salt" EXACT [ChemIDplus:]
synonym: "C2H3NaO2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMHLLURERBWHNL-RPVRMOGJCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3595639 "Beilstein Registry Number"
xref: Gmelin:20502 "Gmelin Registry Number"
xref: ChemIDplus:127-09-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2.Na.3H2O/c1-2(3)4;;;;/h1H3,(H,3,4);;3*1H2/q;+1;;;/p-1/fC2H3O2.Na.3H2O/q-1;m;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYRVGWHSXIMRAB-SFKTUUJZCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6131-90-4 "CAS Registry Number"
xref: ChemIDplus:6131-90-4 "CAS Registry Number"
xref: KEGG COMPOUND:C13247 "KEGG COMPOUND"
is_a: CHEBI:35505
relationship: has_part CHEBI:32954

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H16O13.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTIXLLFKQPXXAX-UARDKBMODX" EXACT InChIKey [ChEBI:]
xref: Beilstein:39470 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:39473

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC66H122N2O19P2.4Na/h67-68H;;;;/q-4;4m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEMINZOAAWPBPP-HZLUIEASDW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:185954-98-7 "CAS Registry Number"
xref: KEGG DRUG:D04043 "KEGG DRUG"
xref: ChemIDplus:185954-98-7 "CAS Registry Number"
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: "Saffrosine" EXACT [ChemIDplus:]
synonym: "C.I. Acid Red 91" EXACT [ChemIDplus:]
synonym: "2-(4,5-Dibromo-3,6-dihydroxy-2,7-dinitroxanthen-9-yl)-benzoic acid, disodium salt" EXACT IUPAC_NAME [ChemIDplus:]
synonym: "Dibromodinitrofluorescein sodium" EXACT [ChemIDplus:]
synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 4',5'-dibromo-3',6'-dihydroxy-2',7'-dinitro-, disodium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H6Br2N2O9.2Na/h25-26h;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGAYMQGSQUXCQO-SUHFVLCUCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:548-24-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:31624
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" EXACT [ChemIDplus:]
synonym: "sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium 4-(2-hydroxyethyl)piperazin-1-ylethanesulphonate" EXACT [ChemIDplus:]
synonym: "C8H17N2NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H17N2O4S.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDZTWEVXRGYCFV-UJDCCMCBCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75277-39-3 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:46757
is_a: CHEBI:46851
is_a: CHEBI:46852

[Term]
id: CHEBI:4509
name: diclofenac sodium
alt_id: CHEBI:609435
alt_id: CHEBI:223693
def: "The sodium salt of diclofenac." []
synonym: "sodium diclofenac" EXACT [ChemIDplus:]
synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid sodium salt" EXACT [ChemIDplus:]
synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid monosodium salt" EXACT [ChemIDplus:]
synonym: "sodium (o-((2,6-dichlorophenyl)amino)phenyl)acetate" EXACT [ChemIDplus:]
synonym: "sodium (o-(2,6-dichloroanilino)phenyl)acetate" EXACT [ChemIDplus:]
synonym: "sodium {2-[(2,6-dichlorophenyl)amino]phenyl}acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(o-(2,6-dichloroanilino)phenyl)acetic acid monosodium salt" EXACT [ChemIDplus:]
synonym: "C14H10Cl2NNaO2" RELATED FORMULA [ChEBI:]
synonym: "C14H10Cl2NO2.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H10Cl2NO2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPHWPUGNDIVLNH-VDPPZFTLCG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00586 "DrugBank"
xref: ChemIDplus:15307-79-6 "CAS Registry Number"
xref: CiteXplore:1502708 "PubMed citation"
xref: Beilstein:3581138 "Beilstein Registry Number"
xref: KEGG DRUG:D00904 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_part CHEBI:48311

[Term]
id: CHEBI:8070
name: phenobarbital sodium
alt_id: CHEBI:350525
def: "A barbiturate." []
synonym: "5-Ethyl-5-phenylbarbituric acid sodium salt" EXACT [ChemIDplus:]
synonym: "Sodium phenobarbital" EXACT [ChemIDplus:]
synonym: "Sodium phenobarbitone" EXACT [ChemIDplus:]
synonym: "Sodium phenobarbiturate" EXACT [ChemIDplus:]
synonym: "Phenyl-aethyl-barbitursaeure natrium" EXACT [ChemIDplus:]
synonym: "Luminal sodium" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "phenobarbital sodique" EXACT INN [ChemIDplus:]
synonym: "Phenobarbital sodium salt" EXACT [ChemIDplus:]
synonym: "Sodium luminal" EXACT [ChemIDplus:]
synonym: "phenobarbital sodium" RELATED INN [ChemIDplus:]
synonym: "Sodium 5-ethyl-5-phenylbarbiturate" EXACT [ChemIDplus:]
synonym: "Sodium phenylethylmalonylurea" EXACT [ChemIDplus:]
synonym: "sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenobarbitalum natricum" EXACT INN [ChemIDplus:]
synonym: "Sodium phenylethylbarbiturate" EXACT [ChemIDplus:]
synonym: "C12H11N2NaO3" RELATED FORMULA [ChEBI:]
synonym: "C12H11N2O3.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].CCC1(C(=O)NC([O-])=NC1=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H11N2O3.Na/h13H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRLGYAWRGXKSKG-DZDUMAADCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:57-30-7 "CAS Registry Number"
xref: Beilstein:3802044 "Beilstein Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: CiteXplore:11994495 "PubMed citation"
xref: KEGG DRUG:D00701 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_part CHEBI:8069
is_a: CHEBI:22693

[Term]
id: CHEBI:6993
name: montelukast sodium
def: "An organic sodium salt that has formula C35H35ClNNaO3S." []
synonym: "Singulair" EXACT 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" EXACT [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" EXACT BRAND_NAME [DrugBank:]
synonym: "Montelukast sodium salt" EXACT [Patent:]
synonym: "Montair" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H35ClNO3S.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBFBRXGCXUHRJY-RDGVAIHXDX" EXACT InChIKey [ChEBI:]
xref: Patent:EP1886997 "Patent"
xref: ChemIDplus:151767-02-1 "CAS Registry Number"
xref: Beilstein:7612011 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07483 "KEGG COMPOUND"
xref: KEGG COMPOUND:151767-02-1 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:49165

[Term]
id: CHEBI:8769
name: rabeprazole sodium
def: "An organic sodium salt that has formula C18H20N3O3S.Na." []
synonym: "Aciphex" EXACT [KEGG DRUG:]
synonym: "AcipHex" EXACT BRAND_NAME [DrugBank:]
synonym: "Sodium rabeprazole" EXACT [KEGG DRUG:]
synonym: "Pariet" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCQSTCYZUOBHN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00724 "KEGG DRUG"
xref: Beilstein:7561607 "Beilstein Registry Number"
xref: ChemIDplus:117976-90-6 "CAS Registry Number"
xref: KEGG COMPOUND:117976-90-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07865 "KEGG COMPOUND"
is_a: CHEBI:38700
relationship: has_part CHEBI:49199

[Term]
id: CHEBI:50011
name: Calcofluor White
def: "An organic sodium salt that has formula C40H42N12Na2O10S2." []
synonym: "Calcofluor White LRP" EXACT [ChemIDplus:]
synonym: "C.I. Fluorescent Brightening Agent 28, disodium salt" EXACT [ChemIDplus:]
synonym: "Fluorescent Brightener 28" EXACT [ChemIDplus:]
synonym: "disodium 4,4'-bis(6-anilino-(4-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonate" EXACT [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" EXACT [ChemIDplus:]
synonym: "Calcofluor White M 2R" EXACT [ChemIDplus:]
synonym: "Cellufluor" EXACT [ChemIDplus:]
synonym: "4,4'-bis((4-anilino-6-bis(2-hydroxyethyl)amino-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid, disodium salt" EXACT [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" EXACT [ChEBI:]
synonym: "Calcofluor White ST" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H42N12O10S2.2Na/h41-44H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJHDFAAFYNRKQE-HVZUKFBDCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8385272 "Beilstein Registry Number"
xref: ChemIDplus:4193-55-9 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:50012

[Term]
id: CHEBI:50144
name: sodium pyruvate
alt_id: CHEBI:404416
def: "An organic sodium salt that has formula C3H3NaO3." []
synonym: "pyruvic acid, sodium salt" EXACT [ChemIDplus:]
synonym: "sodium 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumpyruvat" EXACT [ChEBI:]
synonym: "C3H3NaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/fC3H3O3.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAEPDZWVDSPTHF-UFJSCRFPCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:113-24-6 "CAS Registry Number"
xref: Beilstein:3568341 "Beilstein Registry Number"
xref: Gmelin:97013 "Gmelin Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:15361

[Term]
id: CHEBI:30952
name: sodium thiocyanate
def: "A thiocyanate that has formula CNNaS." []
synonym: "sodium rhodanide" EXACT [ChemIDplus:]
synonym: "NaSCN" EXACT [IUPAC:]
synonym: "sodium sulfocyanate" EXACT [ChemIDplus:]
synonym: "sodium rhodanate" EXACT [ChemIDplus:]
synonym: "sodium thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiocyanate sodium" EXACT [ChemIDplus:]
synonym: "CNNaS" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[S-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1/fCNS.Na/h3h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGTPCRGMBIAPIM-GPDDSGLHCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:540-72-7 "CAS Registry Number"
xref: Beilstein:3594965 "Beilstein Registry Number"
xref: Gmelin:1249825 "Gmelin Registry Number"
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: "(+-)-Warfarin sodium" EXACT [ChemIDplus:]
synonym: "Coumadin" EXACT BRAND_NAME [DrugBank:]
synonym: "Jantoven" EXACT BRAND_NAME [DrugBank:]
synonym: "Sodium warfarin" EXACT [ChemIDplus:]
synonym: "sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-benzopyran-4-olate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium coumadin" EXACT [ChemIDplus:]
synonym: "3-(alpha-Acetonylbenzyl)-4-hydroxycoumarin sodium salt" EXACT [ChemIDplus:]
synonym: "Maveran" EXACT BRAND_NAME [DrugBank:]
synonym: "C19H15NaO4" RELATED FORMULA [ChEBI:]
synonym: "C19H15O4.Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H15O4.Na/h21h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYITYFHKDODNCQ-ALHFSIHCCN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00682 "DrugBank"
xref: Beilstein:5469050 "Beilstein Registry Number"
xref: ChemIDplus:129-06-6 "CAS Registry Number"
xref: KEGG DRUG:D00564 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_part CHEBI:50393

[Term]
id: CHEBI:32139
name: sodium hydrogencarbonate
alt_id: CHEBI:404381
def: "An organic sodium salt that has formula CHO3.Na." []
synonym: "sodium hydrogen carbonate" EXACT [ChemIDplus:]
synonym: "sodium acid carbonate" EXACT [ChemIDplus:]
synonym: "sodium hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaHCO3" EXACT [IUPAC:]
synonym: "bicarbonate of soda" EXACT [ChemIDplus:]
synonym: "baking soda" EXACT [ChemIDplus:]
synonym: "Sodium bicarbonate" EXACT [KEGG COMPOUND:]
synonym: "carbonic acid monosodium salt" EXACT [ChemIDplus:]
synonym: "Natriumhydrogenkarbonat" EXACT [ChemIDplus:]
synonym: "CHO3.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CHNaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1/fCHO3.Na/h2H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIIMBOGNXHQVGW-PAJBJYNQCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12603 "KEGG COMPOUND"
xref: KEGG COMPOUND:144-55-8 "CAS Registry Number"
xref: ChemIDplus:144-55-8 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:17544

[Term]
id: CHEBI:29321
name: sodium nitroprusside
alt_id: CHEBI:326851
def: "An organic sodium salt that has formula C5FeN6Na2O." []
synonym: "Na2[Fe(CN)5(NO)]" EXACT [IUPAC:]
synonym: "sodium pentacyanidonitrosylferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium pentacyanidonitrosylferrate" EXACT [IUPAC:]
synonym: "sodium pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium nitroprusside anhydrous" EXACT [ChemIDplus:]
synonym: "C5FeN6Na2O" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].O=N[Fe--](C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5CN.Fe.NO.2Na/c5*1-2;;1-2;;/q;;;;;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPWUWQVZUNFZQM-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14402-89-2 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:7596

[Term]
id: CHEBI:9179
name: sodium nitroprusside dihydrate
def: "A hydrate that has formula C5FeH4N6Na2O3." []
synonym: "Sodium nitroprusside dihydrate" EXACT [KEGG COMPOUND:]
synonym: "sodium pentacyanidonitrosylferrate(2-) dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium pentacyanidonitrosylferrate(III) dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium pentacyanidonitrosylferrate--water (1/2)" EXACT [IUPAC:]
synonym: "Na2[Fe(CN)5(NO)].2H2O" EXACT [IUPAC:]
synonym: "Nitropress" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5CN.Fe.NO.2Na.2H2O/c5*1-2;;1-2;;;;/h;;;;;;;;;2*1H2/q;;;;;2*-1;2*+1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIRZWVYIQXBRFC-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:13755-38-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07695 "KEGG COMPOUND"
xref: KEGG DRUG:D00614 "KEGG DRUG"
xref: ChemIDplus:13755-38-9 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:29321

[Term]
id: CHEBI:9925
name: sodium valproate
alt_id: CHEBI:101991
def: "An organic sodium salt that has formula C8H15O2Na." []
synonym: "Epilim" EXACT [ChemIDplus:]
synonym: "Depakene" RELATED [KEGG COMPOUND:]
synonym: "2-Propylvaleric acid sodium salt" EXACT [KEGG COMPOUND:]
synonym: "sodium 2-propylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Valproate sodium" EXACT [KEGG COMPOUND:]
synonym: "C8H15O2Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CCCC(CCC)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1/fC8H15O2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEQFSUDEHCCHBT-SKMAPJTGCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1069-66-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:39867
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" EXACT [ChemIDplus:]
synonym: "N-(5-Sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide monosodium salt" EXACT [ChemIDplus:]
synonym: "C4H5N4O3S2.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].CC(=O)Nc1nnc(s1)S([NH-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5N4O3S2.Na/h5-6H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRSXAJAOWWFZJJ-SIGQEMJBCA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01196 "KEGG DRUG"
xref: ChemIDplus:1424-27-7 "CAS Registry Number"
xref: DrugBank:DB00819 "DrugBank"
is_a: CHEBI:38700
relationship: has_part CHEBI:27690
relationship: has_part CHEBI:50634

[Term]
id: CHEBI:2566
name: alendronate sodium
def: "An organic sodium salt that has formula C4H12NO7P2.3H2O.Na." []
synonym: "Adronat" EXACT BRAND_NAME [DrugBank:]
synonym: "Fosamax" EXACT BRAND_NAME [DrugBank:]
synonym: "Alendros" EXACT BRAND_NAME [DrugBank:]
synonym: "Arendal" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H12NO7P2.Na.3H2O/h7-8,10H;;;;/q-1;m;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCSBSVSZJRSITC-CBOPLROHCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121268-17-5 "CAS Registry Number"
xref: Beilstein:6947932 "Beilstein Registry Number"
xref: KEGG DRUG:D00939 "KEGG DRUG"
xref: DrugBank:DB00630 "DrugBank"
relationship: has_part CHEBI:2567
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" EXACT [ChemIDplus:]
synonym: "sodium ampicillin" EXACT [ChemIDplus:]
synonym: "Austrapen" EXACT BRAND_NAME [DrugBank:]
synonym: "sodium D-(-)-alpha-aminobenzylpenicillin" EXACT [ChemIDplus:]
synonym: "ampicillin natrium" EXACT [ChemIDplus:]
synonym: "Binotal" RELATED BRAND_NAME [DrugBank:]
synonym: "sodium 6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [IUPAC:]
synonym: "monosodium D-(-)-6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate" EXACT [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)c3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H18N3O4S.Na/h18H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLOHDWPABZXLGI-OXTKHCSTDY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02119 "KEGG DRUG"
xref: DrugBank:DB00415 "DrugBank"
xref: Beilstein:5403793 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13652 "KEGG COMPOUND"
xref: ChemIDplus:69-52-3 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:50658

[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)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H21N8O5.Na/h25,29H,21-22H2;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKBBTCORRZMASO-GHKVXHMNDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:50682 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:50680

[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" EXACT [ChEBI:]
synonym: "C20H20N8Na2O5" RELATED FORMULA [ChEBI:]
synonym: "C20H20N8O5.2Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H20N8O5.2Na/h25H,21-22H2;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DASQOOZCTWOQPA-MHAUZNAMDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6045736 "Beilstein Registry Number"
xref: DrugBank:DB00563 "DrugBank"
is_a: CHEBI:38700
relationship: has_part CHEBI:50681

[Term]
id: CHEBI:50732
name: adenosine triphosphate disodium
def: "An organic sodium salt that has formula C10H14N5Na2O13P3." []
synonym: "Adenosine 5'-triphosphate disodium salt" EXACT [ChemIDplus:]
synonym: "Striadyne" EXACT BRAND_NAME [DrugBank:]
synonym: "disodium 5'-O-(hydroxy{[hydroxy(phosphonatooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disodium adenosine 5'-triphosphate" EXACT [ChemIDplus:]
synonym: "C10H14N5Na2O13P3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H14N5O13P3.2Na/h21,23H,11H2;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=TTWYZDPBDWHJOR-DNECRGECDX" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00171 "DrugBank"
xref: ChemIDplus:987-65-5 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:15422

[Term]
id: CHEBI:6446
name: levothyroxine sodium anhydrou
def: "An organic sodium salt that has formula C15H10I4NO4.Na." []
synonym: "Thyrax" EXACT BRAND_NAME [DrugBank:]
synonym: "Unithroid" EXACT BRAND_NAME [DrugBank:]
synonym: "levotiroxina de sodio" EXACT INN [ChEBI:]
synonym: "3,3',5,5'-Tetraiodo-L-thyronine, sodium salt" EXACT [ChemIDplus:]
synonym: "levothyroxine sodique" EXACT INN [ChemIDplus:]
synonym: "Levothyrox" EXACT BRAND_NAME [DrugBank:]
synonym: "Levoxyl" EXACT BRAND_NAME [DrugBank:]
synonym: "Levothyroxine sodium anhydrous" EXACT [KEGG COMPOUND:]
synonym: "levothyroxine sodium" EXACT INN [ChemIDplus:]
synonym: "Synthroid" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "Levaxin" EXACT BRAND_NAME [DrugBank:]
synonym: "Novothyrox" EXACT BRAND_NAME [DrugBank:]
synonym: "Sodium thyroxinate" EXACT [ChemIDplus:]
synonym: "Letter" EXACT BRAND_NAME [DrugBank:]
synonym: "L-Thyroxine sodium" EXACT [ChemIDplus:]
synonym: "Levothroid" EXACT BRAND_NAME [DrugBank:]
synonym: "L-Thyroxine monosodium salt" EXACT [ChemIDplus:]
synonym: "levothyroxinum natricum" EXACT INN [ChemIDplus:]
synonym: "Sodium L-thyroxine" EXACT [ChemIDplus:]
synonym: "Sodium levothyroxine" EXACT [ChemIDplus:]
synonym: "Euthyrox" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H10I4NO4.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDTFRJLNMPSCFM-GLKCUIKDDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5721845 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08212 "KEGG COMPOUND"
xref: ChemIDplus:55-03-8 "CAS Registry Number"
xref: DrugBank:DB00451 "DrugBank"
is_a: CHEBI:38700
relationship: has_part CHEBI:18332

[Term]
id: CHEBI:8389
name: estrone sodium sulfate
def: "A steroid sulfate that has formula C18H21O5S.Na." []
synonym: "Estrogenic substances (conjugated)" EXACT [ChemIDplus:]
synonym: "Oestrone-3-sulphate sodium salt" EXACT [ChemIDplus:]
synonym: "Sodium estrone 3-sulfate" EXACT [ChemIDplus:]
synonym: "Premarin" EXACT 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" EXACT [ChemIDplus:]
synonym: "Estrone sulfate sodium" EXACT [ChEBI:]
synonym: "Estrone-3-sulfate sodium salt" EXACT [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])CCc4cc(OS([O-])(=O)=O)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H21O5S.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUCAHVBMSFIGAI-BXDDFZJKDY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00312 "KEGG DRUG"
xref: DrugBank:DB00286 "DrugBank"
xref: ChemIDplus:438-67-5 "CAS Registry Number"
xref: Beilstein:3835414 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17263
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" EXACT BRAND_NAME [ChEBI:]
synonym: "sodium 5-(difluoromethoxy)-2-{[(3,4-dimethoxypyridin-2-yl)methyl]sulfinyl}benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Protium" EXACT BRAND_NAME [DrugBank:]
synonym: "Protonix" EXACT BRAND_NAME [DrugBank:]
synonym: "C16H14F2N3NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNWDKZIIWCEDEE-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00213 "DrugBank"
xref: ChemIDplus:138786-67-1 "CAS Registry Number"
xref: Beilstein:5372611 "Beilstein Registry Number"
relationship: has_role CHEBI:49200
relationship: has_role CHEBI:49201
relationship: has_part CHEBI:50358
is_a: CHEBI:38700

[Term]
id: CHEBI:6484
name: liothyronine sodium
def: "An organic sodium salt that has formula C15H11I3NO4.Na." []
synonym: "Triostat" EXACT BRAND_NAME [DrugBank:]
synonym: "Cytomel" EXACT BRAND_NAME [DrugBank:]
synonym: "3,3',5-Triiodo-L-thyronine sodium" EXACT [ChemIDplus:]
synonym: "3,3',5-Triiodothyronine sodium salt" EXACT [ChemIDplus:]
synonym: "Monosodium L-3-(4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl)alanine" EXACT [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: "[Na+].N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11I3NO4.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBXXSUDPJJJJLC-AVMSFPOYDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-06-1 "CAS Registry Number"
xref: Beilstein:8179867 "Beilstein Registry Number"
xref: KEGG DRUG:D01011 "KEGG DRUG"
relationship: has_part CHEBI:18258
is_a: CHEBI:38700

[Term]
id: CHEBI:31562
name: estramustine sodium phosphate
def: "A steroid phosphate that has formula C23H30Cl2NNaO6P." []
synonym: "Estramustine phosphate disodium" EXACT [ChemIDplus:]
synonym: "Estracyt" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "Estradiol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate), disodium salt" EXACT [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])CCc4cc(OC(=O)N(CCCl)CCCl)ccc24)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H30Cl2NO6P.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIUMCNJTGSMNRO-QEXGXADRDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02398 "KEGG DRUG"
xref: DrugBank:DB01196 "DrugBank"
xref: KEGG COMPOUND:C13031 "KEGG COMPOUND"
xref: ChemIDplus:52205-73-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:4868
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" EXACT 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])Cc3cccc(OCC([O-])=O)c3C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H33O5.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQKAWAUTOKVMLE-OQCIEZGQDE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00374 "DrugBank"
xref: ChemIDplus:289480-64-4 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:50861

[Term]
id: CHEBI:3078
name: betamethasone sodium phosphate
def: "A steroid phosphate that has formula C22H28FO8P.2Na." []
synonym: "Betamethasone 21-disodium phosphate" EXACT [ChemIDplus:]
synonym: "Betamethazone disodium phosphate" EXACT [ChemIDplus:]
synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 21-(disodium phosphate)" EXACT [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@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(O)C(=O)COP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H28FO8P.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLCQGRYPOISRTQ-LKXVLJCJDU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00443 "DrugBank"
xref: KEGG DRUG:D00972 "KEGG DRUG"
xref: ChemIDplus:151-73-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3077
is_a: CHEBI:36944
is_a: CHEBI:38700

[Term]
id: CHEBI:3542
name: cephalothin sodium
alt_id: CHEBI:578059
def: "An organic sodium salt that has formula C16H15N2O6S2.Na." []
synonym: "Sodium cephalotin" EXACT [ChemIDplus:]
synonym: "Cephalothin sodium" EXACT [KEGG COMPOUND:]
synonym: "Cefalotin sodium" EXACT [KEGG COMPOUND:]
synonym: "7-(Thiophene-2-acetamido)cephalosporanic acid sodium salt" EXACT [ChemIDplus:]
synonym: "Sodium cefalotin" EXACT [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" EXACT [ChemIDplus:]
synonym: "Cefalotina sodica" EXACT [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" EXACT [ChemIDplus:]
synonym: "C16H15N2O6S2.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].[H][C@@]2(NC(=O)Cc1cccs1)C(=O)N3C(C([O-])=O)=C(COC(C)=O)CS[C@]23[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H15N2O6S2.Na/h17H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUFGUVLLDPOSBC-ZWNAVFCRDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08100 "KEGG COMPOUND"
xref: DrugBank:DB00456 "DrugBank"
xref: Beilstein:4120707 "Beilstein Registry Number"
xref: KEGG DRUG:D00907 "KEGG DRUG"
xref: ChemIDplus:58-71-9 "CAS Registry Number"
relationship: has_part CHEBI:124991
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" EXACT [ChemIDplus:]
synonym: "(4-aminophenyl)arsonic acid sodium salt" EXACT [ChemIDplus:]
synonym: "Arsamin" EXACT [ChemIDplus:]
synonym: "sodium hydrogen (4-aminophenyl)arsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium p-aminophenylarsonate" EXACT [ChemIDplus:]
synonym: "sodium anilarsonate" EXACT [ChemIDplus:]
synonym: "sodium hydrogen 4-aminophenylarsonate" EXACT [ChemIDplus:]
synonym: "Atoxyl" EXACT [ChemIDplus:]
synonym: "monosodium (4-aminophenyl)arsonate" EXACT [ChemIDplus:]
synonym: "sodium aminarsonate" EXACT [ChemIDplus:]
synonym: "C6H7AsNNaO3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Nc1ccc(cc1)[As](O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7AsNO3.Na/h9H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUFRIWNNMFWZTM-DSHUGMOQCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:127-85-5 "CAS Registry Number"
xref: Beilstein:5789398 "Beilstein Registry Number"
relationship: has_part CHEBI:36048
relationship: has_role CHEBI:36051
is_a: CHEBI:50957
is_a: CHEBI:38700

[Term]
id: CHEBI:7493
name: nedocromil sodium
alt_id: CHEBI:182047
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)c2cc3C(=O)C=C(N(CC)c13)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H15NO7.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQEKDNLKIVGXAU-IQCXBOEMCN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00527 "KEGG DRUG"
xref: DrugBank:DB00716 "DrugBank"
xref: ChemIDplus:69049-74-7 "CAS Registry Number"
xref: Beilstein:4836698 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51029

[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" EXACT BRAND_NAME [ChemIDplus:]
synonym: "amoxicillin natrium" EXACT [ChemIDplus:]
synonym: "C16H18N3NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccc(O)cc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H18N3O5S.Na/h18H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYHDFCISJXIVBV-NFGWYBRODL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34642-77-8 "CAS Registry Number"
xref: Beilstein:6050145 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51256

[Term]
id: CHEBI:51357
name: cloxacillin sodium
def: "An organic sodium salt that has formula C19H17ClN3NaO5S." []
synonym: "monosodium cloxacillin" EXACT [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" EXACT [ChemIDplus:]
synonym: "3-o-chlorophenyl-5-methyl-4-isoxazolylpenicillin sodium" EXACT [ChemIDplus:]
synonym: "C19H17ClN3NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(C)onc3-c4ccccc4Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H17ClN3O5S.Na/h21H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCLZRKVZRBKZCR-JKMLNTOADB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5403885 "Beilstein Registry Number"
xref: ChemIDplus:642-78-4 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51350

[Term]
id: CHEBI:34978
name: cloxacillin sodium monohydrate
def: "A hydrate that has formula C19H17ClN3O5S.Na.H2O." []
synonym: "Bactopen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "cloxacillin sodium hydrate" EXACT [KEGG DRUG:]
synonym: "Sodium cloxacillin monohydrate" EXACT [KEGG COMPOUND:]
synonym: "Cloxapen" EXACT 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: "Tegopen" EXACT 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)c3c(C)onc3-c4ccccc4Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H17ClN3O5S.Na.H2O/h21H;;/q-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCUWTKOTPIUBRI-VATRBVNEDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7081-44-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14010 "KEGG COMPOUND"
xref: KEGG COMPOUND:7081-44-9 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51357
is_a: CHEBI:35505

[Term]
id: CHEBI:51697
name: apalcillin sodium
def: "An organic sodium salt that has formula C25H22N5O6S.Na." []
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: "Lumota" EXACT BRAND_NAME [ChemIDplus:]
synonym: "PC 904" EXACT BRAND_NAME [ChemIDplus:]
synonym: "apalcillin sodium" RELATED INN [ChemIDplus:]
synonym: "apalcillin sodium salt" EXACT [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)c3cnc4cccnc4c3O)c5ccccc5)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H22N5O6S.Na/h28-29,31H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIGBQDMXLUJMHN-PAQPMEKEDS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02415 "KEGG DRUG"
xref: Patent:US4005075 "Patent"
xref: ChemIDplus:58795-03-2 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51699

[Term]
id: CHEBI:51761
name: azidocillin sodium
def: "An organic sodium salt that has formula C16H16N5NaO4S." []
synonym: "azidocillin natrium" EXACT [ChemIDplus:]
synonym: "Longatren" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Globacillin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Nalpen" EXACT 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" EXACT [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" EXACT [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-])c3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N5O4S.Na/h18H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKUPMJBOYNDXNY-BKULWLKPDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35334-12-4 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51762

[Term]
id: CHEBI:51765
name: benzylpenicillin sodium
alt_id: CHEBI:267260
def: "An organic sodium salt that has formula C16H17N2NaO4S." []
synonym: "monosodium benzylpenicillin" EXACT [ChemIDplus:]
synonym: "sodium benzylpenicillinate" EXACT [ChemIDplus:]
synonym: "benzylpenicillin sodium salt" EXACT [ChemIDplus:]
synonym: "sodium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Crystapen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "benzylpenicillinic acid sodium salt" EXACT [ChemIDplus:]
synonym: "American penicillin" EXACT [ChemIDplus:]
synonym: "sodium penicillin G" EXACT [ChemIDplus:]
synonym: "penicillin G sodium" EXACT [ChemIDplus:]
synonym: "C16H17N2NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H17N2O4S.Na/h17H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCPVYOBCFFNJFS-XZDKMIRNDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3834217 "Beilstein Registry Number"
xref: ChemIDplus:69-57-8 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51354

[Term]
id: CHEBI:35017
name: ticarcillin disodium
def: "An organic sodium salt that has formula C15H14N2Na2O6S2." []
synonym: "Ticar" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Aerugipen" EXACT BRAND_NAME [KEGG COMPOUND:]
synonym: "ticarcillin sodium" EXACT [KEGG DRUG:]
synonym: "Ticarpen" EXACT 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" EXACT [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" EXACT [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)c3ccsc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H14N2O6S2.2Na/h16H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBBCUBMBMZNEME-OPVSRILLDS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02241 "KEGG DRUG"
xref: ChemIDplus:4697-14-7 "CAS Registry Number"
xref: Beilstein:5722397 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14021 "KEGG COMPOUND"
xref: KEGG COMPOUND:4697-14-7 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51811

[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" EXACT [IUPAC:]
synonym: "sodium azlocillin" EXACT [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: "monosodium azlocillin" EXACT [ChemIDplus:]
synonym: "azlocillin sodium salt" EXACT [ChemIDplus:]
synonym: "Azlin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Securopen" EXACT 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)N3CCNC3=O)c4ccccc4)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H22N5O6S.Na/h21-23H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVOCNBWUHNCKJM-YEGVLHFADG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:37091-65-9 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51863

[Term]
id: CHEBI:34609
name: carbenicillin disodium
def: "An organic sodium salt that has formula C17H16N2O6S.2Na." []
synonym: "Hyoper" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Microcillin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "carbenicillin disodium salt" EXACT [ChemIDplus:]
synonym: "Geopen" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "disodium alpha-carboxybenzylpenicillin" EXACT [ChemIDplus:]
synonym: "sodium carbenicillin" EXACT [ChemIDplus:]
synonym: "Pyopen" EXACT 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" EXACT [ChemIDplus:]
synonym: "alpha-carboxybenzylpenicillin disodium salt" EXACT [ChemIDplus:]
synonym: "Carbenicillin sodium" EXACT [KEGG COMPOUND:]
synonym: "Carbenicillin disodium" EXACT [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" EXACT [IUPAC:]
synonym: "Carbecin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Pyocianil" EXACT BRAND_NAME [ChemIDplus:]
synonym: "disodium carbenicillin" EXACT [ChemIDplus:]
synonym: "alpha-carboxybenzylpenicillin sodium salt" EXACT [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)c3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H16N2O6S.2Na/h18H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTYJTGSCYUUYAL-AFXBLZDRDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:4800-94-6 "CAS Registry Number"
xref: Beilstein:5401480 "Beilstein Registry Number"
xref: ChemIDplus:4800-94-6 "CAS Registry Number"
xref: KEGG COMPOUND:C13967 "KEGG COMPOUND"
xref: KEGG DRUG:D02190 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_part CHEBI:51897

[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" EXACT [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" EXACT [IUPAC:]
synonym: "Carbenicillin phenyl sodium" EXACT [KEGG COMPOUND:]
synonym: "sodium 2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
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)Oc3ccccc3)c4ccccc4)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H21N2O6S.Na/h24H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXSBZDNBNJTHBJ-LFYFMXSSDX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02199 "KEGG DRUG"
xref: Beilstein:5403883 "Beilstein Registry Number"
xref: ChemIDplus:21649-57-0 "CAS Registry Number"
xref: KEGG COMPOUND:21649-57-0 "CAS Registry Number"
xref: KEGG COMPOUND:C13976 "KEGG COMPOUND"
is_a: CHEBI:38700
relationship: has_part CHEBI:51906

[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" EXACT [IUPAC:]
synonym: "nafcillin sodium anhydrous" EXACT [ChemIDplus:]
synonym: "6-(2-ethoxy-1-naphthamido)penicillin sodium" EXACT [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)c3c(OCC)ccc4ccccc34)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21N2O5S.Na/h22H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYAPZOUDXCDGIF-FWNQMUCLDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:985-16-0 "CAS Registry Number"
xref: ChemIDplus:985-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08124 "KEGG COMPOUND"
xref: DrugBank:DB00607 "DrugBank"
xref: Beilstein:4287293 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:51918

[Term]
id: CHEBI:51919
name: nafcillin sodium monohydrate
def: "A hydrate that has formula C21H21N2NaO5S." []
synonym: "nafcillin sodium hydrate" EXACT [ChemIDplus:]
synonym: "sodium 6beta-[(2-ethoxy-1-naphthoyl)amino]-2,2-dimethylpenam-3alpha-carboxylate hydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Unipen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Nallpen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Nafcil" EXACT 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" EXACT [IUPAC:]
synonym: "Wy 3277" EXACT [ChemIDplus:]
synonym: "monohydrate of sodium salt of 6-(2-ethoxy-1-naphthamido)penicillanic acid" EXACT [Patent:]
synonym: "C21H21N2NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(OCC)ccc4ccccc34)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21N2O5S.Na.H2O/h22H;;/q-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCXSDHJRMYFTMA-XXKZXVCODG" EXACT InChIKey [ChEBI:]
xref: Beilstein:11001487 "Beilstein Registry Number"
xref: ChemIDplus:7177-50-6 "CAS Registry Number"
xref: Patent:US3506645 "Patent"
is_a: CHEBI:38700
is_a: CHEBI:35505
relationship: has_part CHEBI:7448

[Term]
id: CHEBI:51946
name: DY-631
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H45N2O9S2.Na/h39H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWLKNTWBUFTHKD-ABZIETCYCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
relationship: has_part CHEBI:52821

[Term]
id: CHEBI:51947
name: DY-632
def: "An organosulfonate oxoanion that has formula C37H46N2Na2O12S3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H46N2O12S3.2Na/h40H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAKBMOJQSQAOJF-KSJGWHGOCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
is_a: CHEBI:33554

[Term]
id: CHEBI:51948
name: DY-633
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H47N2O9S2.Na/h40H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZWICMHALHDPGS-ZRAGVFTGCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
relationship: has_part CHEBI:52822

[Term]
id: CHEBI:51949
name: DY-634
def: "An organosulfonate oxoanion that has formula C38H47N2Na3O15S4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H47N2O15S4.3Na/h41H;;;/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIBLTIZVAOHTDS-ZGEKPJEGCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
is_a: CHEBI:33554

[Term]
id: CHEBI:51952
name: DY-636
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H45N2O9S2.Na/h41H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJHLXOGLOWIVBY-SXXARRJVCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
relationship: has_part CHEBI:52823

[Term]
id: CHEBI:51957
name: DY-652
def: "An organosulfonate oxoanion that has formula C41H50N2Na2O12S3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H50N2O12S3.2Na/h44H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTDAPASWUWUEOE-XAVQILFICH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
is_a: CHEBI:38700

[Term]
id: CHEBI:51966
name: DY-676
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H45N2O9S2.Na/h45H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEZOMSPPHBSBEB-WXDYSOFGCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52825

[Term]
id: CHEBI:51968
name: DY-677
def: "An organosulfonate oxoanion that has formula C43H46N2Na2O12S3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H46N2O12S3.2Na/h46H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTIKQAMRCSZEHP-GRSCWLSUCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51969
name: DY-678
def: "An organosulfonate oxoanion that has formula C43H45N2Na3O15S4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H45N2O15S4.3Na/h46H;;;/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGUPDXLATUWRRL-LOWDISFFCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51974
name: DY-681
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H45N2O9S2.Na/h39H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWSCEJVWSMFZTI-ABZIETCYCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52827

[Term]
id: CHEBI:51975
name: DY-682
def: "An organosulfonate oxoanion that has formula C37H46N2Na2O12S3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H46N2O12S3.2Na/h40H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHIZAGSEYSMDSQ-KSJGWHGOCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51977
name: DY-701
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H43N2O9S2.Na/h42H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCVDGRFGYDJCNB-RNDDCFMPCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52830

[Term]
id: CHEBI:51980
name: DY-731
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H47N2O9S2.Na/h41H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUDFAQMTDONOOB-DYFUDROACB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52833

[Term]
id: CHEBI:51981
name: DY-732
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H48N2O12S3.2Na/h42H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFDQNEOZIUXQBT-MPCXGDIGCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38700
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51982
name: DY-734
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H49N2O15S4.3Na/h43H;;;/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRCXAQOQMCEDSE-JTLMTAGOCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38700
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51984
name: DY-751
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H51N2O9S2.Na/h45H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUCIHMYMPLDIBX-SHCNNDBBCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38700
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51956
name: DY-651
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H49N2O9S2.Na/h43H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAEJOOFAQUZERL-XUUABARFCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
is_a: CHEBI:38700
relationship: has_part CHEBI:52824

[Term]
id: CHEBI:51986
name: DY-776
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H47N2O9S2.Na/h47H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBRJKWNYFLEEOQ-YFIVLBOMCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52835

[Term]
id: CHEBI:31358
name: carindacillin sodium
def: "An organic sodium salt that has formula C26H25N2O6S.Na." []
synonym: "Carbenicillin indanyl sodium" EXACT [KEGG COMPOUND:]
synonym: "sodium 6beta-{2-[(2,3-dihydro-1H-inden-5-yloxy)carbonyl]-2-phenylacetamido}-2,2-dimethylpenam-3alpha-carboxylate" EXACT [IUPAC:]
synonym: "Geocillin" EXACT 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" EXACT [IUPAC:]
synonym: "sodium 5-indanylcarbenicillin" EXACT [ChEBI:]
synonym: "Carindacillin sodium" EXACT [KEGG COMPOUND:]
synonym: "indanyl carbenicillin sodium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H25N2O6S.Na/h27H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFWPXOXWAUAYAB-VBWNJVRHDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12712 "KEGG COMPOUND"
xref: KEGG COMPOUND:26605-69-6 "CAS Registry Number"
xref: KEGG DRUG:D01283 "KEGG DRUG"
xref: ChemIDplus:26605-69-6 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:52016

[Term]
id: CHEBI:34691
name: dicloxacillin sodium
alt_id: CHEBI:131352
def: "An organic sodium salt that has formula C19H16Cl2N3NaO5S." []
synonym: "Sodium dicloxacillin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H16Cl2N3O5S.Na/h22H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXOMMGAFBINOJY-CWOMISIPDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4778711 "Beilstein Registry Number"
xref: ChemIDplus:343-55-5 "CAS Registry Number"
xref: DrugBank:DB00485 "DrugBank"
xref: KEGG COMPOUND:C13756 "KEGG COMPOUND"
is_a: CHEBI:38700
relationship: has_part CHEBI:52017

[Term]
id: CHEBI:52019
name: dicloxacillin sodium monohydrate
def: "A hydrate that has formula C19H16Cl2N3O5S.Na.H2O." []
synonym: "Dicloxacillin sodium" RELATED [ChemIDplus:]
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" EXACT [IUPAC:]
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" EXACT [ChemIDplus:]
synonym: "Dicloxacillin sodium hydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H16Cl2N3O5S.Na.H2O/h22H;;/q-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIGZQNJITOWQEF-IZBWJUHODN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13412-64-1 "CAS Registry Number"
xref: KEGG COMPOUND:C13756 "KEGG COMPOUND"
xref: KEGG DRUG:D02137 "KEGG DRUG"
is_a: CHEBI:35505
relationship: has_part CHEBI:34691

[Term]
id: CHEBI:31615
name: flucloxacillin sodium
alt_id: CHEBI:131350
def: "An organic sodium salt that has formula C19H16ClFN3O5S.Na." []
synonym: "Flucloxacillin sodium salt" EXACT [KEGG DRUG:]
synonym: "Flucloxacillin-Sodium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H16ClFN3O5S.Na/h22H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTEANHMVDHZOPB-BKZNVFBRDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5402507 "Beilstein Registry Number"
xref: KEGG DRUG:1847-24-1 "CAS Registry Number"
xref: DrugBank:DB00301 "DrugBank"
xref: KEGG DRUG:D07965 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_part CHEBI:52037

[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" EXACT [ChemIDplus:]
synonym: "Floxacillin sodium monohydrate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H16ClFN3O5S.Na.H2O/h22H;;/q-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PARMJFIQRZRMHG-OLRKRWOIDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5714790 "Beilstein Registry Number"
xref: KEGG DRUG:34214-51-2 "CAS Registry Number"
xref: ChemIDplus:34214-51-2 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:31615

[Term]
id: CHEBI:52053
name: eosin YS dye
alt_id: CHEBI:530278
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" EXACT [ChemIDplus:]
synonym: "Eosine G" EXACT [ChemIDplus:]
synonym: "Eosin Y" EXACT [ChemIDplus:]
synonym: "Eosine Yellowish" EXACT [ChemIDplus:]
synonym: "Acid red 87" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H6Br4O5.2Na/h25h;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEACYXSIPDVVMV-KLISJCSCCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17372-87-1 "CAS Registry Number"
xref: Beilstein:3586809 "Beilstein Registry Number"
is_a: CHEBI:37141
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52836

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H18N3O4S.Na/h19H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRTBAVDGJWEWNJ-FCKCDMAFDR" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D08191 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_part CHEBI:52062

[Term]
id: CHEBI:52065
name: methicillin sodium
alt_id: CHEBI:288457
def: "An organic sodium salt that has formula C17H19N2NaO6S." []
synonym: "Meticillin sodium" EXACT [ChemIDplus:]
synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate" EXACT [ChEBI:]
synonym: "Methicillin sodium anhydrous" EXACT [ChemIDplus:]
synonym: "Meticillin sodium salt" EXACT [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" EXACT [IUPAC:]
synonym: "Dimocillin sodium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19N2O6S.Na/h18H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGFZNWDWOKASQZ-VHBNDMRADV" EXACT InChIKey [ChEBI:]
xref: Patent:US2951839 "Patent"
xref: Beilstein:4778015 "Beilstein Registry Number"
xref: ChemIDplus:132-92-3 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:52064

[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" EXACT [KEGG COMPOUND:]
synonym: "sodium 6beta-(2,6-dimethoxybenzamido)penicillanate hydrate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19N2O6S.Na.H2O/h18H;;/q-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRZPASQBOYNGHR-ZKRWHUARDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13973 "KEGG COMPOUND"
xref: KEGG COMPOUND:7246-14-2 "CAS Registry Number"
xref: KEGG DRUG:D02196 "KEGG DRUG"
is_a: CHEBI:35505
relationship: has_part CHEBI:52065

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H24N5O8S2.Na/h22-23H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTGQRSIMEUWHPA-ZYAFXFAYDE" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05022 "KEGG DRUG"
xref: Beilstein:6051016 "Beilstein Registry Number"
xref: KEGG DRUG:59798-30-0 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:52066

[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" EXACT [IUPAC:]
synonym: "sodium 6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate hydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H24N5O8S2.Na.H2O/h22-23H;;/q-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZXDIDROKIDGNE-JQEMSFHIDG" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02221 "KEGG DRUG"
xref: KEGG DRUG:80495-46-1 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:52067

[Term]
id: CHEBI:52083
name: pyranine
def: "An organosulfonate oxoanion that has formula C16H7Na3O10S3." []
synonym: "Solvent Green 7" EXACT [ChemIDplus:]
synonym: "trisodium 8-hydroxypyrene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "11389 Green" EXACT [ChemIDplus:]
synonym: "Japan Green 204" EXACT [ChemIDplus:]
synonym: "Trisodium 1-hydroxy-3,6,8-pyrenetrisulfonate" EXACT [ChemIDplus:]
synonym: "8-Hydroxy-1,3,6-pyrenetrisulfonic acid trisodium salt" EXACT [ChemIDplus:]
synonym: "8-Hydroxypyrene-1,3,6-trisulfonic acid sodium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H7O10S3.3Na/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXXXUIKPSVVSAW-UQUXAYMMCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6358-69-6 "CAS Registry Number"
xref: Beilstein:4107272 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_parent_hydride CHEBI:39106
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52861

[Term]
id: CHEBI:52096
name: sodium ethoxide
synonym: "[Na+].CC[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O.Na/c1-2-3;/h2H2,1H3;/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDRKDTQENPPHOJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_part CHEBI:52092

[Term]
id: CHEBI:52101
name: lissamine rhodamine
def: "An organosulfonate oxoanion that has formula C29H33N2NaO7S2." []
synonym: "Food Red 106" EXACT [ChemIDplus:]
synonym: "Xylene Red B" EXACT [ChemIDplus:]
synonym: "Acid Red 52" EXACT [ChemIDplus:]
synonym: "Acid Red XB" EXACT [ChemIDplus:]
synonym: "Acid Rhodamine B" EXACT [ChemIDplus:]
synonym: "sodium 4-[3,6-bis(diethylamino)-2,7-dimethylxanthenium-9-yl]benzene-1,3-disulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulforhodamine B" EXACT [ChemIDplus:]
synonym: "Kiton Rhodamine B" EXACT [ChemIDplus:]
synonym: "Amido Rhodamine B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H33N2O7S2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJENLUNLXRJLEZ-CSZAVBODCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3520-42-1 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
relationship: has_part CHEBI:52866

[Term]
id: CHEBI:52129
name: merocyanine 540
def: "An organosulfonate oxoanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H32N3O6S2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSQUFVVXNRMSHL-HRCFASMZCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:62796-23-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:62796-23-0 "CAS Registry Number"
is_a: CHEBI:38700
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52872

[Term]
id: CHEBI:52134
name: oxacillin sodium
alt_id: CHEBI:131491
def: "An organic sodium salt that has formula C19H18N3NaO5S." []
synonym: "oxacillin sodium salt" EXACT [ChemIDplus:]
synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H18N3O5S.Na/h20H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDUVBBMAXXHEQP-YZDGYYMEDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1173-88-2 "CAS Registry Number"
xref: Beilstein:4287093 "Beilstein Registry Number"
xref: DrugBank:DB00713 "DrugBank"
is_a: CHEBI:38700
relationship: has_part CHEBI:52132

[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" EXACT [KEGG COMPOUND:]
synonym: "sodium 6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanate hydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H18N3O5S.Na.H2O/h20H;;/q-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVIYWUUZWWBNMB-HRVIYEDYDY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00929 "KEGG DRUG"
xref: KEGG DRUG:7240-38-2 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:52134

[Term]
id: CHEBI:52275
name: sulforhodamine G
def: "A xanthene dye that has formula C25H25N2NaO7S2." []
synonym: "Acid Rhodamine G" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H25N2O7S2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEOUFHBJWTZWCZ-PJKLVAPICN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5873-16-5 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
is_a: CHEBI:37929
relationship: has_part CHEBI:52921

[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: "Pipracil" EXACT [KEGG COMPOUND:]
synonym: "Sodium piperacillin" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H26N5O7S.Na/h24-25H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCMIIGXFCMNQDS-ZIUGTGDLDE" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00466 "KEGG DRUG"
xref: Beilstein:5373920 "Beilstein Registry Number"
xref: KEGG COMPOUND:59703-84-3 "CAS Registry Number"
xref: ChemIDplus:59703-84-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07361 "KEGG COMPOUND"
xref: DrugBank:DB00319 "DrugBank"
is_a: CHEBI:38700
relationship: has_part CHEBI:52433

[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" EXACT [ChEBI:]
synonym: "Sulfobenzylpenicillin" EXACT [ChemIDplus:]
synonym: "Disodium sulbenicillin" EXACT [ChemIDplus:]
synonym: "Disodium sulfobenzylpenicillin" EXACT [ChemIDplus:]
synonym: "alpha-Sulfobenzylpenicillin disodium" EXACT [ChemIDplus:]
synonym: "Sulfocillin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N2O7S2.2Na/h17H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWRNIJIOFYDBES-YKHBIBNCDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01489 "KEGG DRUG"
xref: KEGG DRUG:28002-18-8 "CAS Registry Number"
xref: Beilstein:5402121 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:52436

[Term]
id: CHEBI:52434
name: temocillin disodium
def: "An organic sodium salt that has formula C16H16N2Na2O7S2." []
synonym: "Temocillin disodium salt" EXACT [ChemIDplus:]
synonym: "temocillin sodium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N2O7S2.2Na/h17H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRGCZDWBFFUEES-QUGPNBDFDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61545-06-0 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:52438

[Term]
id: CHEBI:3490
name: cefmetazole sodium
def: "The sodium salt of cefmetazole." []
synonym: "CMZ sodium" EXACT [ChemIDplus:]
synonym: "Cefmetazon" EXACT [ChemIDplus:]
synonym: "Cefmetazole sodium" EXACT [KEGG COMPOUND:]
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: "cefmetazone" EXACT [ChEBI:]
synonym: "CMZ" EXACT [KEGG DRUG:]
synonym: "Zefazone" EXACT [ChemIDplus:]
synonym: "SKF 83088 sodium" EXACT [ChemIDplus:]
synonym: "CS 1170 sodium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H16N7O5S3.Na/h17H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITQGIOJQWZUPL-YVMFBFEFDN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6176550 "PubMed citation"
xref: KEGG COMPOUND:C08104 "KEGG COMPOUND"
xref: KEGG DRUG:D00911 "KEGG DRUG"
xref: KEGG COMPOUND:56796-39-5 "CAS Registry Number"
xref: Beilstein:5403925 "Beilstein Registry Number"
xref: ChemIDplus:56796-39-5 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:52439
relationship: has_role CHEBI:22582

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H16N6O8S3.2Na/h19H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAXFZVGOZUWLEP-HKWTVBETDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08105 "KEGG COMPOUND"
xref: ChemIDplus:61270-78-8 "CAS Registry Number"
xref: KEGG COMPOUND:61270-78-8 "CAS Registry Number"
xref: KEGG DRUG:D00912 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_part CHEBI:52441

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H48N2O12S3.2Na/h42H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQWMYHMBFOJBQN-MPCXGDIGCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52740

[Term]
id: CHEBI:53258
name: sodium citrate
alt_id: CHEBI:404390
def: "The trisodium salt of citric acid." []
synonym: "citric acid trisodium salt" EXACT [ChEBI:]
synonym: "trisodium citrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7.3Na/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRXKRNGNAMMEHJ-BNBYRCBNCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6104939 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:16947
relationship: has_role CHEBI:35617
relationship: has_role CHEBI:50249

[Term]
id: CHEBI:32142
name: sodium citrate dihydrate
def: "The dihydrate of trisodium citrate." []
synonym: "Sodium citrate hydrate" EXACT [ChEBI:]
synonym: "Citronensaeure,Trinatrium-Salz-Dihydrat" EXACT [ChEBI:]
synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid trisodium salt dihydrate" EXACT [ChemIDplus:]
synonym: "Sodium citrate" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7.3Na.2H2O/q-3;3m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLJMYIDDQXHKNR-PMVDGAERCS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01781 "KEGG DRUG"
xref: Beilstein:3920956 "Beilstein Registry Number"
xref: ChemIDplus:6132-04-3 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:53258
relationship: has_role CHEBI:50249

[Term]
id: CHEBI:53269
name: poly(sodium acrylate)
def: "An acrylic polymer polymer composed of repeating sodium acrylate units." []
synonym: "poly(sodiumacrylate)" EXACT [SUBMITTER:]
synonym: "polysodium acrylate" EXACT [SUBMITTER:]
synonym: "Sodium poly acrylate" EXACT [ChemIDplus:]
synonym: "polysodiumacrylate" EXACT [SUBMITTER:]
synonym: "Polyacrylate sodium salt" EXACT [ChemIDplus:]
synonym: "Polyacrylic acid, sodium salt" EXACT [ChemIDplus:]
synonym: "Sodium polyacrylate" EXACT [ChemIDplus:]
synonym: "Poly(acrylic acid), sodium salt" EXACT [ChemIDplus:]
synonym: "PNaA" EXACT [SUBMITTER:]
synonym: "(C3H3NaO2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9003-04-7 "CAS Registry Number"
xref: Gmelin:318186 "Gmelin Registry Number"
xref: Gmelin:1340370 "Gmelin Registry Number"
xref: Beilstein:11035392 "Beilstein Registry Number"
is_a: CHEBI:51134
is_a: CHEBI:38700

[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" EXACT [SUBMITTER:]
synonym: "sodium polystyrenesulfonates" EXACT [SUBMITTER:]
synonym: "sodium polystyrene sulfonate" EXACT [ChEBI:]
synonym: "sodium poly(styrene sulfonate)s" EXACT [SUBMITTER:]
synonym: "PSSNas" EXACT [SUBMITTER:]
xref: Beilstein:9613947 "Beilstein Registry Number"
xref: Beilstein:9613950 "Beilstein Registry Number"
xref: Beilstein:9041898 "Beilstein Registry Number"
xref: Beilstein:9991890 "Beilstein Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "Poly(sodium p-vinylbenzenesulfonate)" EXACT [ChemIDplus:]
synonym: "Poly(sodium 4-styrenesulfonate)" EXACT [ChemIDplus:]
synonym: "Poly(sodium styrenesulfonate)" EXACT [ChemIDplus:]
synonym: "poly(sodium-4-styrene sulfonate)" EXACT [SUBMITTER:]
synonym: "Sodium 4-styrenesulfonate homopolymer" EXACT [ChemIDplus:]
synonym: "Sodium 4-vinylbenzenesulfonate polymer" EXACT [ChemIDplus:]
synonym: "PSSNa" EXACT [SUBMITTER:]
synonym: "Sodium polystyrene sulfonate" EXACT [ChemIDplus:]
synonym: "Poly(sodium p-styrenesulfonate)" EXACT [ChemIDplus:]
synonym: "Sodium p-styrenesulfonate homopolymer" EXACT [ChemIDplus:]
synonym: "(C8H7NaO3S)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8475478 "Beilstein Registry Number"
xref: Beilstein:8539084 "Beilstein Registry Number"
xref: ChemIDplus:25704-18-1 "CAS Registry Number"
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" EXACT [SUBMITTER:]
synonym: "poly(sodium-4-vinylbenzoate)" EXACT [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" EXACT [ChemIDplus:]
synonym: "Algin" EXACT [ChemIDplus:]
synonym: "Sodium Alginate" EXACT [ChemIDplus:]
synonym: "Sodium polymannuronate" EXACT [ChemIDplus:]
synonym: "Ascophyllum" EXACT [KEGG DRUG:]
synonym: "Sodium alginate" EXACT [KEGG DRUG:]
synonym: "Arcrane" EXACT [KEGG DRUG:]
synonym: "(C13H18Na2O13)n" RELATED FORMULA [ChEBI:]
xref: KEGG DRUG:D03336 "KEGG DRUG"
xref: KEGG DRUG:9005-38-3 "CAS Registry Number"
xref: Beilstein:8192365 "Beilstein Registry Number"
xref: ChemIDplus:9005-38-3 "CAS Registry Number"
is_a: CHEBI:28808
is_a: CHEBI:38700
relationship: is_conjugate_base_of CHEBI:17548
relationship: has_role CHEBI:50248
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" EXACT [ChemIDplus:]
synonym: "2,4-dinitrobenzenesulfonic acid sodium salt" EXACT [ChEBI:]
synonym: "DNBSO3Na" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H3N2O7S.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSBYVRKLPCSLNV-SNXJECQVCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6676807 "Beilstein Registry Number"
xref: ChemIDplus:885-62-1 "CAS Registry Number"
xref: CiteXplore:342294 "PubMed citation"
is_a: CHEBI:38700
relationship: has_part CHEBI:53069

[Term]
id: CHEBI:3481
name: cefamandole nafate
alt_id: CHEBI:566810
def: "A cephalosporin prodrug having (R)-O-formylmandelamido and N-methylthiotetrazole side groups." []
synonym: "O-Formylcefamandole sodium" EXACT [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" EXACT [IUPAC:]
synonym: "Cephamandole nafate" EXACT [ChemIDplus:]
synonym: "Cefamandol nafato" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H17N6O6S2.Na/h20H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICZOIXFFVKYXOM-AIQAISKFDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08102 "KEGG COMPOUND"
xref: ChemIDplus:42540-40-9 "CAS Registry Number"
xref: Beilstein:5403938 "Beilstein Registry Number"
xref: KEGG DRUG:42540-40-9 "CAS Registry Number"
xref: KEGG COMPOUND:42540-40-9 "CAS Registry Number"
xref: DrugBank:DB01326 "DrugBank"
xref: KEGG DRUG:D00909 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:36047
relationship: has_part CHEBI:53654

[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" EXACT [ChemIDplus:]
synonym: "Sodium cefazolin" EXACT [ChemIDplus:]
synonym: "Monosodium cefazolin" EXACT [ChemIDplus:]
synonym: "Sodium cephazolin" EXACT [ChemIDplus:]
synonym: "Cefazolin sodium salt" EXACT [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" EXACT [IUPAC:]
synonym: "sodium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H13N8O4S3.Na/h16H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLKYBGKDCCEQQM-JHUOWEJHDQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:27164-46-1 "CAS Registry Number"
xref: DrugBank:DB01327 "DrugBank"
xref: KEGG DRUG:D00905 "KEGG DRUG"
xref: CiteXplore:12569987 "PubMed citation"
xref: Beilstein:4229326 "Beilstein Registry Number"
xref: ChemIDplus:27164-46-1 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:53657

[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 (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" EXACT [IUPAC:]
synonym: "Cefotaxime" EXACT [ChemIDplus:]
synonym: "Sodium 7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)cephalosporanate" EXACT [ChemIDplus:]
synonym: "(+)-Cefotaxime sodium salt" EXACT [ChemIDplus:]
synonym: "CTX" EXACT [KEGG DRUG:]
synonym: "Sodium cefotaxime" EXACT [ChemIDplus:]
synonym: "sodium 3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydrocepham-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N5O7S2.Na/h19H,17H2;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZZMGZXNTDTSME-PLEFILKZDN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1804247 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08113 "KEGG COMPOUND"
xref: Beilstein:8181277 "Beilstein Registry Number"
xref: KEGG DRUG:D00919 "KEGG DRUG"
xref: ChemIDplus:64485-93-4 "CAS Registry Number"
xref: DrugBank:DB00493 "DrugBank"
xref: KEGG COMPOUND:64485-93-4 "CAS Registry Number"
xref: KEGG DRUG:64485-93-4 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:53670

[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)-2,3-didehydrocepham-2-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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H21N6O7S2.Na/h25H,23H2;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEEWDSDYUSEQML-JVSQJORXDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:6629703 "Beilstein Registry Number"
xref: ChemIDplus:73547-61-2 "CAS Registry Number"
xref: DrugBank:DB00438 "DrugBank"
xref: Gmelin:1804880 "Gmelin Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:3508

[Term]
id: CHEBI:53692
name: sodium amidotrizoate
def: "A benzoic acid sodium salt having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions." []
synonym: "Diatrizoate sodium" EXACT [KEGG DRUG:]
synonym: "sodium amidotrizoate" RELATED INN [KEGG DRUG:]
synonym: "Sodium diacetyldiaminetriiodobenzoate" EXACT [ChEBI:]
synonym: "3,5-Diacetylamino-2,4,6-trijodbenzosaeure natrium" EXACT [ChemIDplus:]
synonym: "amidotrizoato sodico" EXACT INN [ChemIDplus:]
synonym: "Diatrizoate sodium salt" EXACT [ChemIDplus:]
synonym: "Diatriazoate" EXACT [DrugBank:]
synonym: "Monosodium 3,5-diacetamido-2,4,6-triiodobenzoate" EXACT [ChemIDplus:]
synonym: "Amidotrizoate" RELATED [DrugBank:]
synonym: "natrii amidotrizoas" EXACT INN [ChemIDplus:]
synonym: "amidotrizoate de sodium" EXACT INN [ChemIDplus:]
synonym: "Diatrizoic acid sodium salt" EXACT [ChemIDplus:]
synonym: "Sodium Diatrizoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H8I3N2O4.Na/h15-16H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEYOIOAKZLALAP-AKOBBZHVCT" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00271 "DrugBank"
xref: KEGG DRUG:D01013 "KEGG DRUG"
xref: ChemIDplus:737-31-5 "CAS Registry Number"
xref: Beilstein:4082984 "Beilstein Registry Number"
xref: KEGG DRUG:737-31-5 "CAS Registry Number"
is_a: CHEBI:37142
relationship: has_role CHEBI:37338
is_a: CHEBI:38700
relationship: has_part CHEBI:53691

[Term]
id: CHEBI:53696
name: disodium L-tyrosinate
def: "The disodium salt of L-tyrosine." []
synonym: "L-Tyrosine sodium salt (1:2)" EXACT [ChemIDplus:]
synonym: "L-Tyrosine disodium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9NO3.2Na/h11h;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASIYFCYUCMQNGK-MXPDJPPLDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:9523689 "Beilstein Registry Number"
xref: ChemIDplus:69847-45-6 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
is_a: CHEBI:38700
relationship: has_part CHEBI:32761

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;/fC20H17N3O11S3.2Na/h21H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHHGSXPASZBLGC-GMFPMIBNDU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11696055 "PubMed citation"
xref: ChemIDplus:20262-58-2 "CAS Registry Number"
xref: Beilstein:8819776 "Beilstein Registry Number"
is_a: CHEBI:37533
is_a: CHEBI:35850
is_a: CHEBI:38700
relationship: has_role CHEBI:37958
relationship: has_part CHEBI:53733

[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" EXACT [ChemIDplus:]
synonym: "Reactive Black 5" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;;;/fC26H21N5O19S6.4Na/q-4;4m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFIYIRIMGZMCPC-LHEBYEALDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17095-24-8 "CAS Registry Number"
xref: CiteXplore:11696055 "PubMed citation"
xref: CiteXplore:9819302 "PubMed citation"
xref: Beilstein:8184406 "Beilstein Registry Number"
is_a: CHEBI:48960
is_a: CHEBI:35850
is_a: CHEBI:38700
relationship: has_role CHEBI:37958
relationship: has_part CHEBI:53734

[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" EXACT [ChemIDplus:]
synonym: "Sodium p-toluenesulfonylchloramide" EXACT [ChemIDplus:]
synonym: "Tampules" EXACT [ChemIDplus:]
synonym: "Chlorina Aktivin" EXACT [ChemIDplus:]
synonym: "Monochloramine T" EXACT [ChemIDplus:]
synonym: "Tosylchloramide sodique" EXACT [ChemIDplus:]
synonym: "Chlorazan" EXACT [ChemIDplus:]
synonym: "Chlorseptol" EXACT [ChemIDplus:]
synonym: "Multichlor" EXACT [ChemIDplus:]
synonym: "Chloraseptine" EXACT [ChemIDplus:]
synonym: "Heliogen" EXACT [ChemIDplus:]
synonym: "Tosylchloramidum natricum" EXACT [ChemIDplus:]
synonym: "Acti-chlore" EXACT [ChemIDplus:]
synonym: "Chlorasan" EXACT [ChemIDplus:]
synonym: "Chlorosol" EXACT [ChemIDplus:]
synonym: "sodium chloro[(4-methylphenyl)sulfonyl]azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tochlorine" EXACT [ChemIDplus:]
synonym: "Chloramine-t" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorozone" EXACT [ChemIDplus:]
synonym: "Sodium tosylchloramide" EXACT [ChemIDplus:]
synonym: "Chloralone" EXACT [ChemIDplus:]
synonym: "Mannolite" EXACT [ChemIDplus:]
synonym: "Sodium N-chloro-p-toluenesulfonamide" EXACT [ChemIDplus:]
synonym: "Sodium chloramine T" EXACT [ChemIDplus:]
synonym: "Sodium p-toluenesulfonchloramide" EXACT [ChemIDplus:]
synonym: "Tosilcloramida sodica" EXACT [ChemIDplus:]
synonym: "Tolamine" EXACT [ChemIDplus:]
synonym: "Chloramine-T" EXACT [ChemIDplus:]
synonym: "(N-Chloro-p-toluenesulfonamido)sodium" EXACT [ChemIDplus:]
synonym: "Chlorazone" EXACT [ChemIDplus:]
synonym: "N-Chloro-p-toluenesulfonamide sodium" EXACT [ChemIDplus:]
synonym: "C7H7ClNNaO2S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDQQXEISLMTGAB-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:127-65-1 "CAS Registry Number"
xref: Beilstein:3599375 "Beilstein Registry Number"
xref: CiteXplore:2758361 "PubMed citation"
xref: NIST Chemistry WebBook:127-65-1 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:53787
relationship: has_role CHEBI:51076
relationship: has_role CHEBI:48219

[Term]
id: CHEBI:31204
name: sodium 4-aminohippurate
def: "The sodium salt of 4-aminohippuric acid." []
synonym: "Monosodium p-aminohippurate" EXACT [ChemIDplus:]
synonym: "p-Aminohippuric acid sodium salt" EXACT [ChemIDplus:]
synonym: "sodium [(4-aminobenzoyl)amino]acetate" EXACT [IUPAC:]
synonym: "PAH" RELATED [DrugBank:]
synonym: "sodium N-(4-aminobenzoyl)glycinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium p-aminophippurate" EXACT [KEGG DRUG:]
synonym: "Aminohippurate sodium" EXACT [KEGG DRUG:]
synonym: "Paraaminohippurate" EXACT [KEGG DRUG:]
synonym: "4-Aminohippursaeure natriumsalz" EXACT [ChemIDplus:]
synonym: "Sodium para-Aminohippurate" EXACT [DrugBank:]
synonym: "Natrium 4-aminohippurat" EXACT [ChEBI:]
synonym: "p-Aminohippurate sodium" EXACT [KEGG DRUG:]
synonym: "Aminohippuric acid Sodium salt" EXACT [DrugBank:]
synonym: "N-(4-Aminobenzoyl)glycine monosodium salt" EXACT [ChemIDplus:]
synonym: "C9H9N2NaO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[Na+].Nc1ccc(cc1)C(=O)NCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9N2O3.Na/h11H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNZMYCAEMNVPHX-GPPZTWIOCA" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00345 "DrugBank"
xref: KEGG DRUG:D01421 "KEGG DRUG"
xref: KEGG DRUG:94-16-6 "CAS Registry Number"
xref: ChemIDplus:94-16-6 "CAS Registry Number"
xref: Beilstein:10732978 "Beilstein Registry Number"
xref: DrugBank:94-16-6 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_role CHEBI:33295
relationship: has_part CHEBI:104011

[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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H.Na/c1-2;/h1H;/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFDZETWZUCDYMD-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1066-26-8 "CAS Registry Number"
xref: Gmelin:174471 "Gmelin Registry Number"
is_a: CHEBI:55386
is_a: CHEBI:38700
relationship: has_part CHEBI:55390

[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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2.2Na/c1-2;;/q-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAJKHNTVDCZXPH-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3674825 "Beilstein Registry Number"
is_a: CHEBI:55386
is_a: CHEBI:38700
relationship: has_part CHEBI:30081

[Term]
id: CHEBI:31363
name: carumonam sodium
def: "The disodium salt of carumonam." []
synonym: "Carumonam sodium" EXACT [KEGG COMPOUND:]
synonym: "Carumonam disodium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H12N6O10S2.2Na/h16H,13-14H2;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGGXRVPCJUKHTQ-RIRNRFSXDM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01560 "KEGG DRUG"
xref: KEGG COMPOUND:86832-68-0 "CAS Registry Number"
xref: ChemIDplus:86832-68-0 "CAS Registry Number"
xref: KEGG COMPOUND:C13016 "KEGG COMPOUND"
is_a: CHEBI:38700
relationship: has_part CHEBI:55492

[Term]
id: CHEBI:31384
name: cefuzonam sodium
def: "The sodium salt of cefuzonam." []
synonym: "sodium 7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-2,3-didehydrocepham-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [ChemIDplus:]
synonym: "cefzoname sodium" EXACT [ChemIDplus:]
synonym: "C16H14N7O5S4.Na" RELATED FORMULA [KEGG DRUG:]
synonym: "C16H14N7NaO5S4" RELATED FORMULA [ChEBI:]
xref: KEGG DRUG:D01687 "KEGG DRUG"
xref: ChemIDplus:82219-81-6 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:55494

[Term]
id: CHEBI:3512
name: ceftizoxime sodium
def: "The sodium salt of ceftizoxime." []
synonym: "CZX" EXACT [KEGG DRUG:]
synonym: "Ceftizoxim-natrium" EXACT [ChemIDplus:]
synonym: "Ceftizoxime sodium" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H12N5O5S2.Na/h16H,14H2;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADLFUPFRVXCDMO-RKQLQJPLDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08118 "KEGG COMPOUND"
xref: KEGG DRUG:D00923 "KEGG DRUG"
xref: ChemIDplus:68401-82-1 "CAS Registry Number"
xref: Beilstein:8464032 "Beilstein Registry Number"
xref: KEGG COMPOUND:68401-82-1 "CAS Registry Number"
is_a: CHEBI:38700
relationship: has_part CHEBI:55498

[Term]
id: CHEBI:59033
name: metamizole
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" EXACT INN [DrugBank:]
synonym: "Novalgin" EXACT [ChemIDplus:]
synonym: "Methylmelubrin" EXACT [ChemIDplus:]
synonym: "Sulpyrine" EXACT [ChemIDplus:]
synonym: "Analgin" EXACT [ChemIDplus:]
synonym: "Algocalmin" EXACT [ChemIDplus:]
synonym: "Analgin (sodium salt)" EXACT [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" EXACT [DrugBank:]
synonym: "Noraminophenazone methanesulfonate sodium salt" EXACT [ChemIDplus:]
synonym: "metamizole sodique" EXACT INN [DrugBank:]
synonym: "Methampyrone" EXACT [ChemIDplus:]
synonym: "Sodium (antipyrinylmethylamino)methanesulfonate" EXACT [ChemIDplus:]
synonym: "Neomelurbrin" EXACT [ChemIDplus:]
synonym: "Sodium methylaminoantipyrine methanesulfonate" EXACT [ChemIDplus:]
synonym: "metamizolum natricum" EXACT INN [DrugBank:]
synonym: "Sodium noramidopyrine methanesulfonate" EXACT [ChemIDplus:]
synonym: "Noraminophenazone sodium mesylate" EXACT [ChemIDplus:]
synonym: "C13H16N3NaO4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CN(CS([O-])(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H16N3O4S.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJGAAPFSPWAYTJ-UBTCCYATCX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
xref: ChemIDplus:68-89-3 "CAS Registry Number"
xref: DrugBank:DB04817 "DrugBank"
is_a: CHEBI:26410
is_a: CHEBI:22318
is_a: CHEBI:38700
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35842
relationship: has_role CHEBI:49110
relationship: has_role CHEBI:35493
relationship: has_functional_parent CHEBI:31225

[Term]
id: CHEBI:128458
name: disodium cromoglycate
alt_id: CHEBI:106480
def: "The disodium salt of cromoglycic acid." []
synonym: "Disodium 5,5'-((2-hydroxytrimethylene)bis(oxy))bis(4-oxo-4H-1-benzopyran-2-carboxylate)" EXACT [ChemIDplus:]
synonym: "Sodium cromolyn" EXACT [ChemIDplus:]
synonym: "Cromolyn sodium" EXACT [KEGG DRUG:]
synonym: "Dinatrium salz von 1,3-bis-(2-carboxychromon-5-yloxy)-2-hydroxypropan" EXACT [ChemIDplus:]
synonym: "disodium 5,5'-[(2-hydroxypropane-1,3-diyl)bis(oxy)]bis(4-oxo-4H-chromene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium cromoglicate" EXACT [KEGG DRUG:]
synonym: "Cromoglycate disodium" EXACT [ChemIDplus:]
synonym: "Sodium cromoglycate" EXACT [ChemIDplus:]
synonym: "Natrium cromoglicat" EXACT [ChemIDplus:]
synonym: "C23H14Na2O11" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H14O11.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLARUOGDXDTHEH-IARPYHNYCA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00526 "KEGG DRUG"
xref: KEGG DRUG:15826-37-6 "CAS Registry Number"
xref: Beilstein:3647577 "Beilstein Registry Number"
xref: CiteXplore:3128591 "PubMed citation"
xref: ChemIDplus:15826-37-6 "CAS Registry Number"
xref: DrugBank:DB01003 "DrugBank"
is_a: CHEBI:38700
relationship: has_role CHEBI:49167
relationship: has_part CHEBI:59039

[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" EXACT [ChemIDplus:]
synonym: "Acid yellow 23" EXACT [ChemIDplus:]
synonym: "Tartrazine" EXACT [KEGG COMPOUND:]
synonym: "CI 19140" EXACT [ChemIDplus:]
synonym: "4,5-Dihydro-5-oxo-1-(4-sulfophenyl)-4-((4-sulfophenyl)azo)-1H-pyrazole-3-carboxylic acid, trisodium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;;/fC16H9N4O9S2.3Na/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJMBCXLDXJUMFB-LLOMATKJDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1934-21-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07574 "KEGG COMPOUND"
xref: CiteXplore:3425858 "PubMed citation"
xref: ChemIDplus:1934-21-0 "CAS Registry Number"
xref: Beilstein:906396 "Beilstein Registry Number"
is_a: CHEBI:26410
is_a: CHEBI:38700
is_a: CHEBI:37533
relationship: has_role CHEBI:37958

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H45NO7P.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVTJZMHAIQQZTL-QUYDSIQVDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:88889-14-9 "CAS Registry Number"
xref: ChemIDplus:88889-14-9 "CAS Registry Number"
xref: KEGG DRUG:D00622 "KEGG DRUG"
xref: Beilstein:6840563 "Beilstein Registry Number"
is_a: CHEBI:26273
is_a: CHEBI:26043
relationship: has_role CHEBI:35457
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:35674
is_a: CHEBI:38700
relationship: has_part CHEBI:59125

[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" EXACT [ChEBI:]
synonym: "sodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate hydrate (2:1:2)" EXACT [IUPAC:]
synonym: "bisalazine disodium" EXACT [ChEBI:]
synonym: "disodium 5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "disodium balsalazide" EXACT [KEGG DRUG:]
synonym: "disodium 5-[4-(2-carboxyethylcarbamoyl)phenylazo]salicylate" EXACT [ChEBI:]
synonym: "bisalazide sodique" EXACT [ChEBI:]
synonym: "natrii balsalazidum" EXACT [ChEBI:]
synonym: "disodium 5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoate dihydrate" EXACT [ChEBI:]
synonym: "C17H17N3Na2O8" RELATED FORMULA [ChEBI:]
synonym: "O.O.[Na+].[Na+].Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;;;/fC17H13N3O6.2Na.2H2O/h18H;;;;/q-2;2m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDCNKOBSQURQOZ-LVZMQGORDI" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01014 "DrugBank"
xref: KEGG DRUG:150399-21-6 "CAS Registry Number"
xref: KEGG DRUG:D02715 "KEGG DRUG"
xref: ChemIDplus:150399-21-6 "CAS Registry Number"
xref: Beilstein:8245993 "Beilstein Registry Number"
is_a: CHEBI:38700
relationship: has_functional_parent CHEBI:267413
is_a: CHEBI:35505
relationship: has_role CHEBI:55324
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:35475
relationship: has_part CHEBI:59165

[Term]
id: CHEBI:140536
name: bromfenac sodium salt
synonym: "[Na+].Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11BrNO3.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZFGMQJYAFHESD-QULSRSFHCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
is_a: CHEBI:22726
is_a: CHEBI:48975
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
is_a: CHEBI:37141
relationship: has_part CHEBI:59175

[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" EXACT [ChEBI:]
synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate sesquihydrate" EXACT [IUPAC:]
synonym: "sodium 2-amino-3-(4-bromobenzoyl) phenylacetate sesquihydrate" EXACT [ChemIDplus:]
synonym: "bromfenac sodium hydrate" EXACT [KEGG DRUG:]
synonym: "bromfenac sodium" EXACT [KEGG DRUG:]
synonym: "sodium [2-amino-3-(p-bromobenzoyl)phenyl]acetate sesquihydrate" EXACT [ChEBI:]
synonym: "sodium [2-amino-3-(4-bromobenzoyl)phenyl]acetate--water (2/3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromfenac monosodium salt sesquihydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C15H12BrNO3.2Na.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/f2C15H11BrNO3.2Na.3H2O/q2*-1;2m;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPOSVVJOVKVBPW-YJDCADCOCJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00963 "DrugBank"
xref: ChemIDplus:120638-55-3 "CAS Registry Number"
xref: KEGG DRUG:D03163 "KEGG DRUG"
is_a: CHEBI:38700
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
is_a: CHEBI:22726
is_a: CHEBI:48975
is_a: CHEBI:35505
is_a: CHEBI:37141
relationship: has_part CHEBI:59175

[Term]
id: CHEBI:31377
name: cefpiramide sodium
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H23N8O7S2.Na/h27-28,35H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIWWMGQFMUUYIY-ZMZFFEEIDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38700
relationship: has_part CHEBI:59214

[Term]
id: CHEBI:3545
name: cephapirin sodium
synonym: "[Na+].[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H16N3O6S2.Na/h19H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGEOUKPOQQEQSX-MTVRMRDJDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
is_a: CHEBI:38700
relationship: has_part CHEBI:59217

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Sodium 5-chloro-2-(4-chloro-2-((((3,4-dichlorophenyl)amino)carbonyl)amino)phenoxy)benzenesulphonate" EXACT [ChemIDplus:]
synonym: "Sodium 5-chloro-2-(4-chloro-2-(3-(3,4-dichlorophenyl)-ureido)phenoxy)benzenesulfonate" EXACT [ChemIDplus:]
synonym: "Sulcofuron" EXACT [ChemIDplus:]
synonym: "C19H11Cl4N2NaO5S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H11Cl4N2O5S.Na/h24-25H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMGNJWORLGLLHQ-WIKSYDOZCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3567-25-7 "CAS Registry Number"
xref: CiteXplore:8841454 "PubMed citation"
is_a: CHEBI:25705
is_a: CHEBI:38700
relationship: has_role CHEBI:53000
is_a: CHEBI:47857
relationship: has_part CHEBI:59248

[Term]
id: CHEBI:38702
name: inorganic sodium salt
synonym: "inorganic sodium salts" EXACT [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" EXACT [ChemIDplus:]
synonym: "sodium bisulfite" EXACT [ChemIDplus:]
synonym: "sodium hydrogen sulfite" EXACT [ChemIDplus:]
synonym: "Natriumhydrogensulfit" EXACT [ChEBI:]
synonym: "Natriumbisulfit" EXACT [ChEBI:]
synonym: "sodium hydrogensulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "saures Natriumsulfit" EXACT [ChEBI:]
synonym: "primaeres Natriumsulfit" EXACT [ChEBI:]
synonym: "NaHSO3" EXACT [IUPAC:]
synonym: "HNaO3S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].OS([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1/fNa.HO3S/h;1H/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAQJAXMDSEUJJ-SILMDUCGCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7631-90-5 "CAS Registry Number"
xref: Gmelin:22395 "Gmelin Registry Number"
relationship: has_role CHEBI:25435
relationship: has_part CHEBI:17137
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" EXACT [ChemIDplus:]
synonym: "sodium tetrahydroaluminate(1-)" EXACT [ChemIDplus:]
synonym: "sodium aluminum tetrahydride" EXACT [ChemIDplus:]
synonym: "sodium tetrahydroaluminate" EXACT [ChemIDplus:]
synonym: "aluminum sodium hydride" EXACT [ChemIDplus:]
synonym: "sodium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na[AlH4]" EXACT [ChEBI:]
synonym: "AlH4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][Al-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.Na.4H/q-1;+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNYCIYRTKITUKR-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13770-96-2 "CAS Registry Number"
xref: Gmelin:91541 "Gmelin Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(NaAsO2)n" EXACT [ChEBI:]
synonym: "NaAsO2" EXACT [ChEBI:]
synonym: "catena-poly[(oxidoarsenate-mu-oxido)]sodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium meta-arsenite" EXACT [ChEBI:]
synonym: "Sodium dioxoarsenate" EXACT [KEGG COMPOUND:]
synonym: "Na(+)n-(-As(O(-))O-)-n" EXACT [ChEBI:]
synonym: "As3Na3O7" RELATED FORMULA [ChEBI:]
synonym: "AsNaO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/As3O7.3Na/c4-1(5)9-3(8)10-2(6)7;;;/q-5;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMHFAZFKCQGNFO-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11906 "KEGG COMPOUND"
xref: ChemIDplus:7784-46-5 "CAS Registry Number"
xref: KEGG COMPOUND:7784-46-5 "CAS Registry Number"
is_a: CHEBI:22632
relationship: has_role CHEBI:24852
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:24527
relationship: has_role CHEBI:33288
is_a: CHEBI:38702

[Term]
id: CHEBI:35607
name: trisodium vanadate
alt_id: CHEBI:401545
def: "An inorganic sodium salt that has formula Na3O4V." []
synonym: "sodium vanadate" EXACT [ChemIDplus:]
synonym: "trisodium orthovanadate" EXACT [ChemIDplus:]
synonym: "sodium vanadium oxide" EXACT [ChemIDplus:]
synonym: "trisodium trioxido(oxo)vanadium" EXACT [ChEBI:]
synonym: "Na3VO4" EXACT [IUPAC:]
synonym: "vanadic acid (H3VO4), sodium salt" EXACT [ChemIDplus:]
synonym: "sodium tetraoxidovanadate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetraoxovanadate(3-)" EXACT [ChemIDplus:]
synonym: "sodium tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadic acid, trisodium salt" EXACT [ChemIDplus:]
synonym: "trisodium vanadate" EXACT [ChemIDplus:]
synonym: "sodium vanadate(V)" EXACT [ChEBI:]
synonym: "Na3O4V" RELATED FORMULA [ChemIDplus:]
synonym: "[Na+].[Na+].[Na+].[O-][V]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Na.4O.V/q3*+1;;3*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHIXIJGXTJIKRB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13721-39-6 "CAS Registry Number"
xref: Gmelin:38128 "Gmelin Registry Number"
relationship: has_part CHEBI:46442
relationship: has_role CHEBI:35608
is_a: CHEBI:38702

[Term]
id: CHEBI:32149
name: sodium sulfate
alt_id: CHEBI:494539
def: "An inorganic sodium salt that has formula O4S.2Na." []
synonym: "sodium sulphate" EXACT [NIST Chemistry WebBook:]
synonym: "disodium sulphate" EXACT [NIST Chemistry WebBook:]
synonym: "sodium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sodium sulfate" EXACT [KEGG COMPOUND:]
synonym: "Na2SO4" EXACT [IUPAC:]
synonym: "Natriumsulfat" EXACT [NIST Chemistry WebBook:]
synonym: "salt cake" EXACT [NIST Chemistry WebBook:]
synonym: "sodium sulfate, anhydrous" EXACT [NIST Chemistry WebBook:]
synonym: "disodium sulfate" EXACT [NIST Chemistry WebBook:]
synonym: "O4S.2Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Na2O4S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2Na.O4S/q2m;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMZURENOXWZQFD-TWTSEUFECI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7757-82-6 "CAS Registry Number"
xref: ChemIDplus:7757-82-6 "CAS Registry Number"
xref: KEGG COMPOUND:C13199 "KEGG COMPOUND"
xref: KEGG COMPOUND:7757-82-6 "CAS Registry Number"
is_a: CHEBI:38702

[Term]
id: CHEBI:32586
name: sodium sulfate decahydrate
def: "A hydrate that has formula Na2H20SO14." []
synonym: "disodium sulfate decahydrate" EXACT [ChemIDplus:]
synonym: "Na2SO4.10H2O" EXACT [IUPAC:]
synonym: "sodium sulphate decahydrate" EXACT [ChEBI:]
synonym: "sodium sulfate decahydrate" EXACT [IUPAC:]
synonym: "sodium sulfate--water (1/10)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glauber's salt" EXACT [ChemIDplus:]
synonym: "Glaubersalz" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Na.H2O4S.10H2O/c;;1-5(2,3)4;;;;;;;;;;/h;;(H2,1,2,3,4);10*1H2/q2*+1;;;;;;;;;;;/p-2/f2Na.O4S.10H2O/q2m;-2;;;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSIJVJUOQBWMIM-FRTIHHJACQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7727-73-3 "CAS Registry Number"
xref: Gmelin:7902 "Gmelin Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:32149

[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" EXACT [ChemIDplus:]
synonym: "disodium tetraborate" EXACT [ChemIDplus:]
synonym: "sodium borate anhydrous" EXACT [ChemIDplus:]
synonym: "anhydrous borax" EXACT [NIST Chemistry WebBook:]
synonym: "disodium tetraborate, anhydrous" EXACT [ChemIDplus:]
synonym: "B4H4Na2O9" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[H]OB1O[B-]2(O[H])OB(O[H])O[B-](O[H])(O1)O2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B4H4O9.2Na/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3;;/h5-8H;;/q-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVSJLTMNAQBTPE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1330-43-4 "CAS Registry Number"
xref: Gmelin:23561 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1330-43-4 "CAS Registry Number"
relationship: has_part CHEBI:38889
is_a: CHEBI:38702

[Term]
id: CHEBI:38888
name: borax
def: "A hydrate that has formula B4H20Na2O17." []
synonym: "Na2[B4O5(OH)4].8H2O" EXACT [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" EXACT [ChemIDplus:]
synonym: "sodium tetraborate decahydrate" EXACT [ChemIDplus:]
synonym: "borax" EXACT [ChemIDplus:]
synonym: "Jaikin" EXACT [ChemIDplus:]
synonym: "disodium tetraborate decahydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQSOCUIYOAGFKW-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:48074 "Gmelin Registry Number"
xref: ChemIDplus:1303-96-4 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:38892

[Term]
id: CHEBI:39289
name: trisodium hexafluoroaluminate
def: "A perfluorometallate salt that has formula AlF6Na3." []
synonym: "trisodium (OC-6-11)-hexafluoroaluminate(3-)" EXACT [ChemIDplus:]
synonym: "sodium aluminum hexafluoride" EXACT [ChemIDplus:]
synonym: "trisodium hexafluoridoaluminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium aluminum fluoride" EXACT [ChemIDplus:]
synonym: "sodium hexafluoroaluminate" EXACT [ChemIDplus:]
synonym: "trisodium aluminum hexafluoride" EXACT [ChemIDplus:]
synonym: "aluminum trisodium hexafluoride" EXACT [ChemIDplus:]
synonym: "Na3AlF6" EXACT [IUPAC:]
synonym: "Na3[AlF6]" EXACT [IUPAC:]
synonym: "trisodium hexafluoroaluminate" EXACT [ChemIDplus:]
synonym: "sodium fluoroaluminate(3-)" EXACT [ChemIDplus:]
synonym: "trisodium hexafluoroaluminate(3-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6/fAl.6F.3Na/h;6*1h;;;/qm;6*-1;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=REHXRBDMVPYGJX-OPKWQGQPCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13775-53-6 "CAS Registry Number"
is_a: CHEBI:38702
relationship: has_part CHEBI:39288
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: "Greenland spar" EXACT [ChemIDplus:]
synonym: "Eisstein" EXACT [ChEBI:]
synonym: "ice spar" EXACT [ChemIDplus:]
synonym: "Cryolite" EXACT [NIST Chemistry WebBook:]
synonym: "Kryolith" EXACT [ChemIDplus:]
synonym: "AlF6Na3" RELATED FORMULA [ChEBI:]
xref: Gmelin:47306 "Gmelin Registry Number"
xref: Gmelin:45203 "Gmelin Registry Number"
xref: Gmelin:107552 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:15096-52-3 "CAS Registry Number"
xref: ChemIDplus:15096-52-3 "CAS Registry Number"
is_a: CHEBI:39289
relationship: has_role CHEBI:22153
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" EXACT [ChemIDplus:]
synonym: "Natriumdichromat(VI)" EXACT [ChEBI:]
synonym: "sodium dichromate" EXACT [ChemIDplus:]
synonym: "sodium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na2Cr2O7" EXACT [IUPAC:]
synonym: "disodium dichromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bichromate of soda" EXACT [ChemIDplus:]
synonym: "Na2[Cr2O7]" EXACT [ChEBI:]
synonym: "Natriumdichromat" EXACT [ChemIDplus:]
synonym: "dichromic acid, disodium salt" EXACT [ChemIDplus:]
synonym: "Cr2Na2O7" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cr.2Na.7O/q;;2*+1;;;;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIEOKOFEPABQKJ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:21597 "Gmelin Registry Number"
xref: ChemIDplus:10588-01-9 "CAS Registry Number"
is_a: CHEBI:38702
relationship: has_part CHEBI:33141

[Term]
id: CHEBI:30178
name: sodium perborate
def: "An inorganic sodium salt that has formula B2H4Na2O8." []
synonym: "Na2[B2(O2)2(OH)4]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBUKJLNBQDQXLI-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:121732 "Gmelin Registry Number"
xref: ChemIDplus:15120-21-5 "CAS Registry Number"
is_a: CHEBI:38702
relationship: has_part CHEBI:30175

[Term]
id: CHEBI:50985
name: sodium borohydride
def: "A metal tetrahydridoborate that has formula BH4Na." []
synonym: "sodium tetrahydroborate" EXACT [NIST Chemistry WebBook:]
synonym: "sodium tetrahydroborate(1-)" EXACT [NIST Chemistry WebBook:]
synonym: "NaBH4" EXACT [NIST Chemistry WebBook:]
synonym: "borohydrure de sodium" EXACT [ChemIDplus:]
synonym: "sodium tetrahydridoborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetrahydridoborate(1-)" EXACT [ChemIDplus:]
synonym: "BH4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[H][B-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH4.Na/h1H4;/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOQDYZUWIQVZSF-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16940-66-2 "CAS Registry Number"
xref: ChemIDplus:16940-66-2 "CAS Registry Number"
xref: Gmelin:23167 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Gold sodium thiosulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.3Na.2H2O3S2/c;;;;2*1-5(2,3)4/h;;;;2*(H2,1,2,3,4)/q-1;3*+1;;/p-2/fAu.3Na.2HO3S2/h;;;;2*4H/q4m;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOSUMFKOSMGVSX-DLSKKKEKCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15283-45-1 "CAS Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
is_a: CHEBI:38702
relationship: has_part CHEBI:53623

[Term]
id: CHEBI:278547
name: sodium azide
def: "The sodium salt of hydrogen azide (hydrazoic acid)." []
synonym: "Azoture de sodium" EXACT [ChemIDplus:]
synonym: "Natriumazid" EXACT [ChemIDplus:]
synonym: "Hydrazoic acid, sodium salt" EXACT [ChemIDplus:]
synonym: "N3Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[N-]=[N+]=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N3.Na/c1-3-2;/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXIPVTKHYLBLMZ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26628-22-8 "CAS Registry Number"
is_a: CHEBI:22680
is_a: CHEBI:38702
relationship: has_role CHEBI:25435
relationship: has_role CHEBI:33282

[Term]
id: CHEBI:29103
name: potassium(1+)
alt_id: CHEBI:49685
alt_id: CHEBI:26219
alt_id: CHEBI:8345
def: "An elemental potassium that has formula K." []
synonym: "K(+)" EXACT [UniProt:]
synonym: "potassium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium ion" EXACT [UniProt:]
synonym: "K(+)" EXACT [UniProt:]
synonym: "POTASSIUM ION" EXACT [MSDchem:]
synonym: "K+" EXACT [KEGG COMPOUND:]
synonym: "K(+)" EXACT [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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/K/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPYPAHLBTDXSSS-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:15203 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:24203-36-9 "CAS Registry Number"
xref: MSDchem:K "MSDchem"
xref: KEGG COMPOUND:C00238 "KEGG COMPOUND"
is_a: CHEBI:33504
is_a: CHEBI:37247
is_a: CHEBI:25414

[Term]
id: CHEBI:26218
name: potassium salt
synonym: "potassium salts" EXACT [ChEBI:]
synonym: "Kaliumsalze" EXACT [ChEBI:]
synonym: "Kaliumsalz" EXACT [ChEBI:]
is_a: CHEBI:26217
is_a: CHEBI:35479
relationship: has_part CHEBI:29103

[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" EXACT [ChEBI:]
synonym: "C2H3O2.K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C2H3KO2" RELATED FORMULA [ChEBI:]
synonym: "[K+].CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1/fC2H3O2.K/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCVFZCLFOSHCOH-HBHBUQHHCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:127-08-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:127-08-2 "CAS Registry Number"
xref: KEGG COMPOUND:C12554 "KEGG COMPOUND"
xref: KEGG COMPOUND:127-08-2 "CAS Registry Number"
is_a: CHEBI:26218

[Term]
id: CHEBI:32030
name: potassium bromide
def: "A metal bromide salt with a K(+) counterion." []
synonym: "KBr" EXACT [IUPAC:]
synonym: "Kaliumbromid" EXACT [ChEBI:]
synonym: "Potassium bromide" EXACT [KEGG COMPOUND:]
synonym: "potassium bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrK" RELATED FORMULA [ChEBI:]
synonym: "Br.K" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[K+].[Br-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrH.K/h1H;/q;+1/p-1/fBr.K/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOLCXVTUBQKXJR-RDJZLEBZCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7758-02-3 "CAS Registry Number"
xref: KEGG COMPOUND:C13198 "KEGG COMPOUND"
xref: ChemIDplus:7758-02-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:7758-02-3 "CAS Registry Number"
is_a: CHEBI:26218

[Term]
id: CHEBI:8346
name: potassium iodide
alt_id: CHEBI:278545
def: "A metal iodide salt with a K(+) counterion." []
synonym: "KI" EXACT [IUPAC:]
synonym: "Kaliumiodid" EXACT [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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HI.K/h1H;/q;+1/p-1/fI.K/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLKNQRATVPKPDG-WITJGINZCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7681-11-0 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: KEGG COMPOUND:C08219 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:7681-11-0 "CAS Registry Number"
xref: ChemIDplus:7681-11-0 "CAS Registry Number"
is_a: CHEBI:26218

[Term]
id: CHEBI:32036
name: potassium sulfate
def: "A potassium salt that has formula K2O4S." []
synonym: "K2SO4" EXACT [IUPAC:]
synonym: "Kaliumsulfat" EXACT [ChEBI:]
synonym: "potassium sulphate" EXACT [ChEBI:]
synonym: "dipotassium sulfate" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2/f2K.O4S/q2m;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTYBMLCTZGSZBG-MVFOFPIZCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7778-80-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:7778-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:7778-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:C13192 "KEGG COMPOUND"
is_a: CHEBI:26218

[Term]
id: CHEBI:30060
name: potassium hexacyanoferrate(3-)
def: "A hexacyanoferrate(3-) salt that has formula C6FeK3N6." []
synonym: "Kaliumhexazyanoferrat(III)" EXACT [ChEBI:]
synonym: "potassium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tripotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "rotes Blutlaugensalz" EXACT [ChEBI:]
synonym: "K3[Fe(CN)6]" EXACT [IUPAC:]
synonym: "tripotassium hexacyanoferrate" EXACT [ChemIDplus:]
synonym: "red prussiate" EXACT [ChemIDplus:]
synonym: "potassium ferricyanide" EXACT [ChemIDplus:]
synonym: "C6FeK3N6" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe.3K/c6*1-2;;;;/q;;;;;;-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIMJFNVDBPUTPB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13746-66-2 "CAS Registry Number"
xref: Gmelin:21683 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "tetrapotassium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gelbes Blutlaugensalz" EXACT [ChEBI:]
synonym: "potassium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumhexazyanoferrat(II)" EXACT [ChEBI:]
synonym: "potassium ferrocyanide" EXACT [ChemIDplus:]
synonym: "tetrapotassium hexacyanoferrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe.4K/c6*1-2;;;;;/q;;;;;;-4;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCPOWIWGGAATRP-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13943-58-3 "CAS Registry Number"
xref: Gmelin:21495 "Gmelin Registry Number"
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: "monopotassium dicyanoaurate" EXACT [ChemIDplus:]
synonym: "K[Au(CN)2]" EXACT [IUPAC:]
synonym: "potassium dicyanoaurate(I)" EXACT [ChemIDplus:]
synonym: "potassium bis(cyano-kappaC)aurate(1-)" EXACT [ChemIDplus:]
synonym: "potassium dicyanaurate" EXACT [ChemIDplus:]
synonym: "C2AuKN2" RELATED FORMULA [ChEBI:]
synonym: "[K+].N#C[Au-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CN.Au.K/c2*1-2;;/q;;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQHPFUBKFKRHKZ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:6235525 "Beilstein Registry Number"
xref: ChemIDplus:13967-50-5 "CAS Registry Number"
xref: Gmelin:37363 "Gmelin Registry Number"
relationship: has_part CHEBI:49491
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]" EXACT [IUPAC:]
synonym: "C4K2N4Ni" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].N#C[Ni--](C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CN.2K.Ni/c4*1-2;;;/q;;;;2*+1;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOOHKAMDWOKKBR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14220-17-8 "CAS Registry Number"
is_a: CHEBI:26218
relationship: has_part CHEBI:49928

[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" EXACT [IUPAC:]
synonym: "K4[Ni(CN)4]" EXACT [IUPAC:]
synonym: "C4K4N4Ni" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[K+].N#C[Ni-4](C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CN.4K.Ni/c4*1-2;;;;;/q;;;;4*+1;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBZUHFVEEMKOAO-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26218
relationship: has_part CHEBI:30368

[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]" EXACT [IUPAC:]
synonym: "KNO3Os" RELATED FORMULA [ChEBI:]
synonym: "[K+].[O-][Os](=O)(=O)#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/K.N.3O.Os/q+1;;;;-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHMHNAKIJDYPIP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:13067 "Gmelin Registry Number"
is_a: CHEBI:26218
relationship: has_part CHEBI:35656

[Term]
id: CHEBI:35659
name: potassium pentachloro(nitrido)osmate(2-)
def: "A chlorometallate salt that has formula Cl5K2NOs." []
synonym: "K2[OsCl5N]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5ClH.2K.N.Os/h5*1H;;;;/q;;;;;2*+1;;+3/p-5/f5Cl.2K.N.Os/h5*1h;;;;/q5*-1;2m;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXSUXDWBAVUTSN-KAAIZJNJCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:36326 "Gmelin Registry Number"
is_a: CHEBI:26218
relationship: has_part CHEBI:35658
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" EXACT [ChemIDplus:]
synonym: "potassium trioxobromate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1/fBrO3.K/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCATYIAKPYKMPG-RERGACQYCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7758-01-2 "CAS Registry Number"
xref: Gmelin:15380 "Gmelin Registry Number"
is_a: CHEBI:26218
is_a: CHEBI:22923

[Term]
id: CHEBI:4508
name: diclofenac potassium
def: "The potassium salt of diclofenac." []
synonym: "Cataflam" EXACT BRAND_NAME [DrugBank:]
synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid, monopotassium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H10Cl2NO2.K/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXZOIWWTXOCYKR-ZQSUJQOYCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6625757 "Beilstein Registry Number"
xref: DrugBank:DB00586 "DrugBank"
xref: ChemIDplus:15307-81-0 "CAS Registry Number"
xref: KEGG DRUG:D00903 "KEGG DRUG"
xref: CiteXplore:1502708 "PubMed citation"
is_a: CHEBI:26218
relationship: has_part CHEBI:48311

[Term]
id: CHEBI:30951
name: potassium thiocyanate
def: "A thiocyanate that has formula CKNS." []
synonym: "potassium rhodanate" EXACT [NIST Chemistry WebBook:]
synonym: "Rhocya" EXACT [NIST Chemistry WebBook:]
synonym: "potassium rhodanide" EXACT [NIST Chemistry WebBook:]
synonym: "KSCN" EXACT [IUPAC:]
synonym: "potassium thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium sulfocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "CKNS" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[K+].[S-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNS.K/c2-1-3;/h3H;/q;+1/p-1/fCNS.K/h3h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNNZYHKDIALBAK-VUEIYEMPCF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:333-20-0 "CAS Registry Number"
xref: Gmelin:21362 "Gmelin Registry Number"
xref: ChemIDplus:333-20-0 "CAS Registry Number"
xref: Beilstein:3594799 "Beilstein Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "Dipotassium dichromate" EXACT [ChemIDplus:]
synonym: "Chromium potassium oxide" EXACT [ChemIDplus:]
synonym: "potassium dichromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumdichromat" EXACT [ChemIDplus:]
synonym: "dipotassium dichromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dipotassium bichromate" EXACT [ChemIDplus:]
synonym: "Dipotassium dichromium heptaoxide" EXACT [ChemIDplus:]
synonym: "potassium dichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichromic acid dipotassium salt" EXACT [ChemIDplus:]
synonym: "Cr2K2O7" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cr.2K.7O/q;;2*+1;;;;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMUONIBRACKNSN-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8566016 "PubMed citation"
xref: NIST Chemistry WebBook:7778-50-9 "CAS Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
xref: ChemIDplus:7778-50-9 "CAS Registry Number"
xref: CiteXplore:7687268 "PubMed citation"
is_a: CHEBI:26218
relationship: has_part CHEBI:33141

[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" EXACT [MSDchem:]
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(+)" EXACT [IUPAC:]
synonym: "rubidium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rb/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCCSSGKUIKYAJD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MSDchem:RB "MSDchem"
xref: Gmelin:15208 "Gmelin Registry Number"
xref: ChemIDplus:22537-38-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:22537-38-8 "CAS Registry Number"
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 molecular entity that has formula Cs." []
synonym: "cesium(1+)" EXACT [ChEBI:]
synonym: "Cs(+)" EXACT [IUPAC:]
synonym: "caesium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium" RELATED [IUPAC:]
synonym: "cesium cation" EXACT [NIST Chemistry WebBook:]
synonym: "CESIUM ION" EXACT [MSDchem:]
synonym: "Cs" RELATED FORMULA [ChEBI:]
synonym: "[Cs+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cs/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCMHKCKGHRPLCM-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18459-37-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:18459-37-5 "CAS Registry Number"
xref: Gmelin:15188 "Gmelin Registry Number"
xref: MSDchem:CS "MSDchem"
is_a: CHEBI:25414
is_a: CHEBI:33504
is_a: CHEBI:37128

[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(+)" EXACT [IUPAC:]
synonym: "francium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr" RELATED FORMULA [ChEBI:]
synonym: "[Fr+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fr/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCABHVDKBUNYTK-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:348770 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "alkaline-earth metal cations" EXACT [ChEBI:]
synonym: "alkaline earth cations" EXACT [ChEBI:]
is_a: CHEBI:25213
is_a: CHEBI:33299

[Term]
id: CHEBI:39123
name: calcium cation
synonym: "calcium cation" EXACT [ChEBI:]
synonym: "calcium cations" EXACT [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" EXACT [ChEBI:]
synonym: "calcium cation" RELATED [NIST Chemistry WebBook:]
synonym: "calcium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ca(+)" EXACT [IUPAC:]
synonym: "calcium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium ion (1+)" EXACT [NIST Chemistry WebBook:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
synonym: "[Ca+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDMNMMCDWTVNSP-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14102-48-8 "CAS Registry Number"
xref: Gmelin:75319 "Gmelin Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:39123

[Term]
id: CHEBI:39125
name: barium cation
synonym: "barium cations" EXACT [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(+)" EXACT [IUPAC:]
synonym: "barium cation" RELATED [NIST Chemistry WebBook:]
synonym: "barium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
synonym: "[Ba+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ba/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZMBEOVSCFWSKC-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:15181 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:16541-35-8 "CAS Registry Number"
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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYAGEBWLYIDCRX-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14581-92-1 "CAS Registry Number"
is_a: CHEBI:39127
is_a: CHEBI:25414

[Term]
id: CHEBI:39129
name: strontium cation
synonym: "strontium cations" EXACT [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(+)" EXACT [IUPAC:]
synonym: "Sr" RELATED FORMULA [ChEBI:]
synonym: "[Sr+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sr/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDEYBKUQZKVQLI-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:192773 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14701-18-9 "CAS Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:39129

[Term]
id: CHEBI:39132
name: beryllium cation
synonym: "beryllium cations" EXACT [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(+)" EXACT [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSZJGTOCGOQRRE-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14701-08-7 "CAS Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:39132

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

[Term]
id: CHEBI:24875
name: iron cation
synonym: "iron cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron cations" EXACT [ChEBI:]
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, ion (Fe(3+))" EXACT [ChemIDplus:]
synonym: "iron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe(3+)" EXACT [UniProt:]
synonym: "iron(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe(3+)" EXACT [IUPAC:]
synonym: "FE (III) ION" EXACT [MSDchem:]
synonym: "Ferric ion" EXACT [KEGG COMPOUND:]
synonym: "Fe3+" EXACT [KEGG COMPOUND:]
synonym: "Fe(III)" EXACT [KEGG COMPOUND:]
synonym: "Iron(3+)" EXACT [KEGG COMPOUND:]
synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Fe+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTLYFUHAOXGGBS-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20074-52-6 "CAS Registry Number"
xref: Gmelin:15986 "Gmelin Registry Number"
xref: MSDchem:FE "MSDchem"
xref: KEGG COMPOUND:C14819 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Iron sesquisulfate" EXACT [ChemIDplus:]
synonym: "Diiron trisulfate" EXACT [ChemIDplus:]
synonym: "Iron persulfate" EXACT [ChemIDplus:]
synonym: "Iron(III) sulfate" EXACT [ChemIDplus:]
synonym: "Diiron tris(sulphate)" EXACT [ChemIDplus:]
synonym: "Ferric persulfate" EXACT [ChemIDplus:]
synonym: "iron(3+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(III) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ferric sulfate" EXACT [ChemIDplus:]
synonym: "Ferric tersulfate" EXACT [ChemIDplus:]
synonym: "Iron tersulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6/f2Fe.3O4S/q2m;3*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUTXIHLAWFEWGM-UDEOUATLCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:20284 "Gmelin Registry Number"
xref: ChemIDplus:10028-22-5 "CAS Registry Number"
xref: CiteXplore:7615984 "PubMed citation"
is_a: CHEBI:51336
relationship: has_part CHEBI:29034

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

[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+)" EXACT [IUPAC:]
synonym: "chromium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUMMHAPECIIHJR-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:86586 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+5]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKCWRYBOSIJRNH-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14280-17-2 "CAS Registry Number"
xref: Gmelin:62243 "Gmelin Registry Number"
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" EXACT [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)" EXACT [ChemIDplus:]
synonym: "Cr(6+)" EXACT [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+6]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr/q+6" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOPOVCBBYLSVDA-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:54876 "Gmelin Registry Number"
xref: ChemIDplus:18540-29-9 "CAS Registry Number"
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" EXACT [MSDchem:]
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+)" EXACT [IUPAC:]
synonym: "chromic ion" EXACT [ChemIDplus:]
synonym: "chromium(III)" EXACT [ChemIDplus:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFGKITSFLPAWGI-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:CR "MSDchem"
xref: ChEBI:c0804 "UM-BBD compID"
xref: Gmelin:15996 "Gmelin Registry Number"
xref: UM-BBD:16065-83-1 "CAS Registry Number"
xref: ChemIDplus:16065-83-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Chromic sulfate" EXACT [ChemIDplus:]
synonym: "Chromium sulphate" EXACT [ChemIDplus:]
synonym: "Dichromium sulfate" EXACT [ChemIDplus:]
synonym: "Dichromium trisulphate" EXACT [ChemIDplus:]
synonym: "Chromic sulphate" EXACT [ChemIDplus:]
synonym: "Chromium sulfate" EXACT [ChemIDplus:]
synonym: "Dichromium trisulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cr.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6/f2Cr.3O4S/q2m;3*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRWVQDDAKZFPFI-ZQRNZMOACJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10101-53-8 "CAS Registry Number"
xref: CiteXplore:2415590 "PubMed citation"
xref: Gmelin:1963325 "Gmelin Registry Number"
xref: Gmelin:44033 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10101-53-8 "CAS Registry Number"
is_a: CHEBI:51336
relationship: has_part CHEBI:49544

[Term]
id: CHEBI:23336
name: cobalt cation
synonym: "cobalt cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt cations" EXACT [ChEBI:]
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: "COBALT (III) ION" EXACT [MSDchem:]
synonym: "cobaltic ion" EXACT [ChEBI:]
synonym: "Co3+" EXACT [ChEBI:]
synonym: "cobalt(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(3+) ion" RELATED [ChEBI:]
synonym: "cobalt(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt(III) cation" RELATED [ChEBI:]
synonym: "cobalt(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cobalt, ion (Co3+)" EXACT [ChemIDplus:]
synonym: "Co" RELATED FORMULA [ChEBI:]
synonym: "[Co+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAWGVVJVYSANRY-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MSDchem:3CO "MSDchem"
xref: Gmelin:15995 "Gmelin Registry Number"
xref: ChemIDplus:22541-63-5 "CAS Registry Number"
is_a: CHEBI:23336
is_a: CHEBI:27153

[Term]
id: CHEBI:23378
name: copper cation
synonym: "copper cations" EXACT [ChEBI:]
synonym: "copper cation" EXACT IUPAC_NAME [IUPAC:]
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(+)" EXACT [UniProt:]
synonym: "cuprous ion" EXACT [ChemIDplus:]
synonym: "Cu(1+)" EXACT [UniProt:]
synonym: "Cu(+)" EXACT [IUPAC:]
synonym: "copper cation" RELATED [NIST Chemistry WebBook:]
synonym: "copper(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(I) ion" EXACT [UniProt:]
synonym: "copper(1+) ion" RELATED [ChEBI:]
synonym: "copper(I) cation" RELATED [ChEBI:]
synonym: "copper(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "COPPER (I) ION" EXACT [MSDchem:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMQMZMRVKUZKQL-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:17493-86-6 "CAS Registry Number"
xref: Gmelin:15189 "Gmelin Registry Number"
xref: ChemIDplus:17493-86-6 "CAS Registry Number"
xref: MSDchem:CU1 "MSDchem"
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)" EXACT [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+" EXACT [ChEBI:]
synonym: "copper(III) cation" RELATED [ChEBI:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYNZKHQSHVOGHB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23378
is_a: CHEBI:27153

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

[Term]
id: CHEBI:49423
name: nickel(3+)
alt_id: CHEBI:49421
alt_id: CHEBI:25518
def: "A nickel cation that has formula Ni." []
synonym: "NICKEL (III) ION" EXACT [MSDchem:]
synonym: "Ni(3+)" EXACT [IUPAC:]
synonym: "Ni3+" EXACT [ChEBI:]
synonym: "nickel(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel, ion (Ni3+)" EXACT [ChemIDplus:]
synonym: "nickelic ion" EXACT [ChEBI:]
synonym: "nickel(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDRCAGKFDGHRNQ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: MSDchem:3NI "MSDchem"
xref: Gmelin:61153 "Gmelin Registry Number"
xref: ChemIDplus:22541-64-6 "CAS Registry Number"
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+)" EXACT [ChemIDplus:]
synonym: "nickel(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni(+)" EXACT [IUPAC:]
synonym: "nickel(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel cation" EXACT [NIST Chemistry WebBook:]
synonym: "Ni+" EXACT [NIST Chemistry WebBook:]
synonym: "Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWMAPNNZOCSAPF-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14903-34-5 "CAS Registry Number"
xref: ChemIDplus:14903-34-5 "CAS Registry Number"
xref: Gmelin:15198 "Gmelin Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:25516

[Term]
id: CHEBI:25155
name: manganese cation
synonym: "manganese cations" EXACT [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+)" EXACT [IUPAC:]
synonym: "manganese(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZTQKMVBEGUONQ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:105683 "Gmelin Registry Number"
is_a: CHEBI:25155
is_a: CHEBI:26937

[Term]
id: CHEBI:29041
name: manganese(3+)
alt_id: CHEBI:25157
alt_id: CHEBI:21436
alt_id: CHEBI:49743
alt_id: CHEBI:13383
def: "A manganese cation that has formula Mn." []
synonym: "manganese(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(3+), ion" EXACT [ChemIDplus:]
synonym: "manganic ion" EXACT [ChEBI:]
synonym: "manganese(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mn(3+)" EXACT [IUPAC:]
synonym: "MANGANESE (III) ION" EXACT [MSDchem:]
synonym: "Mn(3+)" EXACT [UniProt:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMIPFLVOWGHZQD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:15999 "Gmelin Registry Number"
xref: ChemIDplus:14546-48-6 "CAS Registry Number"
xref: MSDchem:MN3 "MSDchem"
is_a: CHEBI:27153
is_a: CHEBI:25155

[Term]
id: CHEBI:35172
name: vanadium cation
synonym: "vanadium cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium cations" EXACT [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" EXACT [ChemIDplus:]
synonym: "vanadium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(+)" EXACT [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/V/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNZKCLSXDUXHNG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14782-33-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:14782-33-3 "CAS Registry Number"
xref: Gmelin:15209 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "vanadium(III)" EXACT [ChemIDplus:]
synonym: "vanadium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium, ion(3+)" EXACT [ChemIDplus:]
synonym: "vanadium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(3+)" EXACT [IUPAC:]
synonym: "vanadium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/V/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOKKJWHERHSKEB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:V "MSDchem"
xref: ChemIDplus:22541-77-1 "CAS Registry Number"
xref: Gmelin:16007 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "vanadium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium, ion(4+)" EXACT [ChemIDplus:]
synonym: "vanadium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/V/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSDQQCXQSWHCRN-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:124486 "Gmelin Registry Number"
xref: ChemIDplus:22541-76-0 "CAS Registry Number"
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+)" EXACT [ChemIDplus:]
synonym: "vanadium(5+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(5+)" EXACT [IUPAC:]
synonym: "vanadium(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V+5]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/V/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIMMBYOINZRKMD-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:41781 "Gmelin Registry Number"
xref: ChemIDplus:22537-31-1 "CAS Registry Number"
is_a: CHEBI:33422
is_a: CHEBI:35172

[Term]
id: CHEBI:27365
name: zinc ion
synonym: "zinc ion" EXACT [ChEBI:]
synonym: "zinc ions" EXACT [ChEBI:]
is_a: CHEBI:37253
is_a: CHEBI:33515

[Term]
id: CHEBI:37255
name: zinc(1+)
def: "A zinc ion that has formula Zn." []
synonym: "zinc ion (1+)" EXACT [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+)" EXACT [ChemIDplus:]
synonym: "Zn(+)" EXACT [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Zn/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLSXAKJQEDOMBH-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:15176-26-8 "CAS Registry Number"
xref: ChemIDplus:15176-26-8 "CAS Registry Number"
xref: Gmelin:15217 "Gmelin Registry Number"
is_a: CHEBI:27365
is_a: CHEBI:25414

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

[Term]
id: CHEBI:30150
name: aluminium(1+)
def: "A monoatomic aluminium that has formula Al." []
synonym: "aluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum cation" EXACT [NIST Chemistry WebBook:]
synonym: "aluminium(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al(+)" EXACT [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVLCHQHEQROXGN-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:15177 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14903-36-7 "CAS Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:33627

[Term]
id: CHEBI:30165
name: boron(1+)
def: "A monoatomic boron that has formula B." []
synonym: "B(+)" EXACT [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+)" EXACT [ChemIDplus:]
synonym: "Boron cation" EXACT [NIST Chemistry WebBook:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYFJXBYGHMZZPQ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14594-80-0 "CAS Registry Number"
xref: ChemIDplus:14594-80-0 "CAS Registry Number"
xref: Gmelin:39354 "Gmelin Registry Number"
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: "Cl(+)" EXACT [IUPAC:]
synonym: "Chlorine cation" EXACT [NIST Chemistry WebBook:]
synonym: "chlorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
synonym: "[Cl+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVPIFZRDXDYGBA-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:24203-47-2 "CAS Registry Number"
xref: Gmelin:15185 "Gmelin Registry Number"
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: "H(+)" EXACT [UniProt:]
synonym: "hydron" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(+)" EXACT [UniProt:]
synonym: "H+" EXACT [KEGG COMPOUND:]
synonym: "H" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/p+1/fH/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-XXNIATESCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00080 "KEGG COMPOUND"
is_a: CHEBI:33252
is_a: CHEBI:33251
is_a: CHEBI:25414

[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(+)" EXACT [IUPAC:]
synonym: "p(+)" EXACT [IUPAC:]
synonym: "protium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "proton" EXACT IUPAC_NAME [IUPAC:]
synonym: "p" EXACT [IUPAC:]
synonym: "(1)1H(+)" EXACT [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/p+1/i/hH/fH/q+1/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-VJTAWYTBGS" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00080 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:12408-02-5 "CAS Registry Number"
xref: ChemIDplus:12408-02-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "protium" EXACT IUPAC_NAME [IUPAC:]
synonym: "protium" RELATED [ChEBI:]
synonym: "protio" EXACT [ChEBI:]
synonym: "(1)1H" EXACT [IUPAC:]
synonym: "(1)H" EXACT [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-IGMARMGPEL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49637
relationship: has_part CHEBI:24636

[Term]
id: CHEBI:29234
name: triton
def: "Nucleus of the (3)H atom." []
synonym: "(3)1H(+)" EXACT [IUPAC:]
synonym: "t(+)" EXACT [IUPAC:]
synonym: "(3)H(+)" EXACT [IUPAC:]
synonym: "tritium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "t" RELATED [IUPAC:]
synonym: "triton" EXACT IUPAC_NAME [IUPAC:]
synonym: "T(+)" EXACT [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/p+1/i/hT/fH/q+1/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-RKOMDZSAGS" EXACT InChIKey [ChEBI:]
xref: Gmelin:90855 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "ueberschwerer Wasserstoff" EXACT [ChEBI:]
synonym: "hydrogen-3" EXACT [ChEBI:]
synonym: "T" RELATED [IUPAC:]
synonym: "tritium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tritium" RELATED [ChEBI:]
synonym: "(3)H" EXACT [IUPAC:]
synonym: "(3)1H" EXACT [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-NJFSPNSNEB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49637
relationship: has_part CHEBI:29234

[Term]
id: CHEBI:29233
name: deuteron
def: "Nucleus of the (2)H atom." []
synonym: "deuterium cation" EXACT [NIST Chemistry WebBook:]
synonym: "deuterium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2)1H(+)" EXACT [IUPAC:]
synonym: "D(+)" EXACT [IUPAC:]
synonym: "d" RELATED [IUPAC:]
synonym: "deuteron" EXACT IUPAC_NAME [IUPAC:]
synonym: "d(+)" EXACT [IUPAC:]
synonym: "(2)H(+)" EXACT [IUPAC:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/p+1/i/hD/fH/q+1/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPRLSGONYQIRFK-DCZOTJABGY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14464-47-2 "CAS Registry Number"
xref: Gmelin:12590 "Gmelin Registry Number"
xref: ChemIDplus:12597-73-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "hidrogeno pesado" EXACT [ChEBI:]
synonym: "schwerer Wasserstoff" EXACT [ChEBI:]
synonym: "deuterium" EXACT IUPAC_NAME [IUPAC:]
synonym: "deuterium" RELATED [ChEBI:]
synonym: "Deuterium" RELATED [ChEBI:]
synonym: "D" RELATED [IUPAC:]
synonym: "hydrogen-2" EXACT [ChEBI:]
synonym: "(2)1H" EXACT [IUPAC:]
synonym: "heavy hydrogen" EXACT [ChEBI:]
synonym: "(2)H" EXACT [IUPAC:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-OUBTZVSYED" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49637
relationship: has_part CHEBI:29233

[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" EXACT [NIST Chemistry WebBook:]
synonym: "F(+)" EXACT [IUPAC:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[F+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMHDQOWNISVSPD-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14701-13-4 "CAS Registry Number"
xref: Gmelin:15174 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "gold, ion(1+)" EXACT [ChemIDplus:]
synonym: "gold(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "GOLD ION" EXACT [MSDchem:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBKIUFWVEIBQRT-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20681-14-5 "CAS Registry Number"
xref: MSDchem:AU "MSDchem"
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(+)" EXACT [IUPAC:]
synonym: "indium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "indium(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "In" RELATED FORMULA [ChEBI:]
synonym: "[In+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/In/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIPQOOWEMLRYEJ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:39357 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[I+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/I/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCVXZQOKBHXGRU-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:22541-93-1 "CAS Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "Nitrogen cation" EXACT [NIST Chemistry WebBook:]
synonym: "nitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
synonym: "[N+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DELRCXTYJVVNEW-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14158-23-7 "CAS Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "Silicon cation" EXACT [NIST Chemistry WebBook:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSLGCYNKXXIWGJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14067-07-3 "CAS Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:37763

[Term]
id: CHEBI:49468
name: silver(1+)
alt_id: CHEBI:49467
alt_id: CHEBI:30051
def: "An elemental silver that has formula Ag." []
synonym: "SILVER ION" EXACT [MSDchem:]
synonym: "Silver ion (1+)" EXACT [NIST Chemistry WebBook:]
synonym: "silver(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ag(+)" EXACT [IUPAC:]
synonym: "Ag(+)" EXACT [UniProt:]
synonym: "silver(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(1+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ag" RELATED FORMULA [ChEBI:]
synonym: "[Ag+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOIXSVOLVBLSDH-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: MSDchem:AG "MSDchem"
xref: ChemIDplus:14701-21-4 "CAS Registry Number"
xref: Gmelin:15176 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14701-21-4 "CAS Registry Number"
is_a: CHEBI:25414
is_a: CHEBI:33966

[Term]
id: CHEBI:29832
name: sulfur(1+)
def: "A monoatomic sulfur that has formula S." []
synonym: "S(+)" EXACT [IUPAC:]
synonym: "Sulfur cation" EXACT [NIST Chemistry WebBook:]
synonym: "sulfur(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKARKLBRYYSBBM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14701-12-3 "CAS Registry Number"
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" EXACT [MSDchem:]
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+)" EXACT [ChemIDplus:]
synonym: "Tl(+)" EXACT [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[Tl+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLUSCZLCHQSJRU-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MSDchem:TL "MSDchem"
xref: Gmelin:15215 "Gmelin Registry Number"
xref: ChemIDplus:22537-56-0 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "phosphorus(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P(+)" EXACT [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTFMSLKBXSATDG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:15200 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:16427-80-8 "CAS Registry Number"
is_a: CHEBI:33466
is_a: CHEBI:25414

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

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

[Term]
id: CHEBI:30550
name: germanium(4+)
def: "A monoatomic tetracation that has formula Ge." []
synonym: "Ge(4+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ge/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=CULSIAXQVSZNSV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:7607 "Gmelin Registry Number"
is_a: CHEBI:26937

[Term]
id: CHEBI:30180
name: lead(4+)
def: "An elemental lead 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+)" EXACT [ChemIDplus:]
synonym: "Pb(4+)" EXACT [IUPAC:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[Pb+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pb/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYDJWWAXVOMTQR-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:7611 "Gmelin Registry Number"
xref: ChemIDplus:15158-12-0 "CAS Registry Number"
is_a: CHEBI:26937
is_a: CHEBI:37193

[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" EXACT [MSDchem:]
synonym: "molybdenum(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo(4+)" EXACT [IUPAC:]
synonym: "molybdenum(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Molybdenum, ion (Mo4+)" EXACT [ChemIDplus:]
synonym: "molybdenum(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[Mo+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIKKVZAYJJZBGE-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:4MO "MSDchem"
xref: Gmelin:54125 "Gmelin Registry Number"
xref: ChemIDplus:21175-08-6 "CAS Registry Number"
is_a: CHEBI:26937
is_a: CHEBI:37239

[Term]
id: CHEBI:49789
name: osmium(4+)
alt_id: CHEBI:30688
alt_id: CHEBI:49788
def: "A monoatomic tetracation that has formula Os." []
synonym: "Os(4+)" EXACT [IUPAC:]
synonym: "osmium(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "osmium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Osmium, ion(4+)" EXACT [ChemIDplus:]
synonym: "osmium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Os/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQURWADGXKZUIH-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22542-05-8 "CAS Registry Number"
xref: Gmelin:105685 "Gmelin Registry Number"
is_a: CHEBI:26937

[Term]
id: CHEBI:49836
name: platinum(4+)
alt_id: CHEBI:33399
alt_id: CHEBI:49835
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+)" EXACT [IUPAC:]
synonym: "platinum(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pt/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDBYXKQCPYUOMI-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:7612 "Gmelin Registry Number"
xref: ChemIDplus:22541-31-7 "CAS Registry Number"
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(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "ruthenium(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru(4+)" EXACT [IUPAC:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ru/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RADGOBKLTHEUQO-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:186933 "Gmelin Registry Number"
is_a: CHEBI:26937

[Term]
id: CHEBI:30584
name: silicon(4+)
def: "An elemental silicon that has formula Si." []
synonym: "Si(4+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWMKKWXZFRMVPB-UHFFFAOYAB" EXACT 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+)" EXACT [IUPAC:]
synonym: "Tin, ion (Sn4+)" EXACT [ChemIDplus:]
synonym: "tin(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYRHIZPPCHMRIT-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:7616 "Gmelin Registry Number"
xref: ChemIDplus:22537-50-4 "CAS Registry Number"
is_a: CHEBI:26937
is_a: CHEBI:37767

[Term]
id: CHEBI:30517
name: tungsten(4+)
def: "A monoatomic tetracation that has formula W." []
synonym: "tungsten(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(IV) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "W(4+)" EXACT [IUPAC:]
synonym: "tungsten(4+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[W+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/W/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFGRPIXHCIXTLM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:105686 "Gmelin Registry Number"
is_a: CHEBI:26937

[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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/U/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNVACBPOIKOMQP-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:7614 "Gmelin Registry Number"
xref: ChemIDplus:16089-60-4 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "cerium(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ce" RELATED FORMULA [ChEBI:]
synonym: "[Ce+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ce/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITZXULOAYIAYNU-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:7609 "Gmelin Registry Number"
xref: ChemIDplus:16065-90-0 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd+4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Gd/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDDDNPCQBBECJG-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:338212 "Gmelin Registry Number"
is_a: CHEBI:37285
is_a: CHEBI:26937

[Term]
id: CHEBI:27153
name: monoatomic trication
synonym: "trivalent inorganic cations" EXACT [ChEBI:]
synonym: "monoatomic trications" EXACT [ChEBI:]
synonym: "[*+3]" EXACT SMILES [ChEBI:]
is_a: CHEBI:25430

[Term]
id: CHEBI:49470
name: aluminium(3+)
alt_id: CHEBI:29106
alt_id: CHEBI:49469
def: "A monoatomic aluminium that has formula Al." []
synonym: "aluminium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al(3+)" EXACT [IUPAC:]
synonym: "aluminium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALUMINUM ION" EXACT [MSDchem:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=REDXJYDRNCIFBQ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:15989 "Gmelin Registry Number"
xref: MSDchem:AL "MSDchem"
is_a: CHEBI:27153
is_a: CHEBI:33627

[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" EXACT [MSDchem:]
synonym: "Sb(3+)" EXACT [IUPAC:]
synonym: "Antimony, ion (Sb(3+))" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAWGZAFXDJGWBB-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: MSDchem:SB "MSDchem"
xref: ChemIDplus:23713-48-6 "CAS Registry Number"
xref: Gmelin:40127 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "boron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boron, ion(3+)" EXACT [ChemIDplus:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRWDHMWMHYXNLW-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22537-21-9 "CAS Registry Number"
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+)" EXACT [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+)" EXACT [ChemIDplus:]
synonym: "EUROPIUM (III) ION" EXACT [MSDchem:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[Eu+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Eu/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNBHUCHAFZUEGJ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22541-18-0 "CAS Registry Number"
xref: Gmelin:15985 "Gmelin Registry Number"
xref: MSDchem:EU3 "MSDchem"
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" EXACT [MSDchem:]
synonym: "gold(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(3+), ion" EXACT [ChemIDplus:]
synonym: "gold(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au(3+)" EXACT [IUPAC:]
synonym: "gold(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMIPXHVOVTTTL-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:AU3 "MSDchem"
xref: Gmelin:15991 "Gmelin Registry Number"
xref: ChemIDplus:16065-91-1 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "Indium, ion(3+)" EXACT [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" EXACT [MSDchem:]
synonym: "In" RELATED FORMULA [ChEBI:]
synonym: "[In+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/In/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJMMFJHMVBOLGY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:15998 "Gmelin Registry Number"
xref: ChemIDplus:22537-49-1 "CAS Registry Number"
xref: MSDchem:IN "MSDchem"
is_a: CHEBI:27153
is_a: CHEBI:37115

[Term]
id: CHEBI:49746
name: lutetium(3+)
alt_id: CHEBI:33000
alt_id: CHEBI:49744
def: "A lutetium molecular entity that has formula Lu." []
synonym: "lutetium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "lutetium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lu(3+)" EXACT [IUPAC:]
synonym: "lutetium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "LUTETIUM (III) ION" EXACT [MSDchem:]
synonym: "Lu" RELATED FORMULA [ChEBI:]
synonym: "[Lu+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Lu/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSDMOPINLDTFSZ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:16005 "Gmelin Registry Number"
xref: MSDchem:LU "MSDchem"
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" EXACT [MSDchem:]
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+)" EXACT [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Os/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQBKHDFIPARBOX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:OS "MSDchem"
xref: Gmelin:40118 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pt/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTDZDYKQOAOCRU-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:251430 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "ruthenium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru(3+)" EXACT [IUPAC:]
synonym: "Ruthenium, ion (Ru3+)" EXACT [ChemIDplus:]
synonym: "ruthenium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ruthenium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ru/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPEVHDGLPIIAGH-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: MSDchem:RU "MSDchem"
xref: Gmelin:40123 "Gmelin Registry Number"
xref: ChemIDplus:22541-88-4 "CAS Registry Number"
is_a: CHEBI:27153

[Term]
id: CHEBI:30439
name: thallium(3+)
def: "A monoatomic thallium that has formula Tl." []
synonym: "Tl(3+)" EXACT [IUPAC:]
synonym: "Thallium, ion" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWVKTOHUMPLABF-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14627-67-9 "CAS Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/U/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYMWLFSZGRYBCD-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:40124 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "ytterbium, ion(3+)" EXACT [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+)" EXACT [IUPAC:]
synonym: "Yb" RELATED FORMULA [ChEBI:]
synonym: "[Yb+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Yb/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWSFICBXMUKWSK-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: MSDchem:YB "MSDchem"
xref: Gmelin:16014 "Gmelin Registry Number"
xref: ChemIDplus:18923-27-8 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "yttrium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "yttrium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "YTTRIUM (III) ION" EXACT [MSDchem:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[Y+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Y/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRTBAGCGDOYUBE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22537-40-2 "CAS Registry Number"
xref: Gmelin:16013 "Gmelin Registry Number"
xref: MSDchem:YT3 "MSDchem"
is_a: CHEBI:27153
is_a: CHEBI:37203

[Term]
id: CHEBI:49618
name: gadolinium(3+)
alt_id: CHEBI:49617
alt_id: CHEBI:33518
alt_id: CHEBI:49619
def: "An elemental gadolinium that has formula Gd." []
synonym: "GADOLINIUM ION" EXACT [MSDchem:]
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+)" EXACT [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Gd/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJOJUSXNYCILHH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:15988 "Gmelin Registry Number"
xref: ChemIDplus:22541-19-1 "CAS Registry Number"
xref: MSDchem:GD "MSDchem"
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" EXACT [MSDchem:]
synonym: "terbium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "terbium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tb(3+)" EXACT [IUPAC:]
synonym: "terbium(3+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tb" RELATED FORMULA [ChEBI:]
synonym: "[Tb+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tb/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKCRVXUAKWXBLE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: MSDchem:TB "MSDchem"
xref: ChemIDplus:22541-20-4 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "LANTHANUM (III) ION" EXACT [MSDchem:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[La+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/La/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZMAIROVPAYCMU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:16004 "Gmelin Registry Number"
xref: ChemIDplus:16096-89-2 "CAS Registry Number"
xref: MSDchem:LA "MSDchem"
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" EXACT [MSDchem:]
synonym: "Ce(3+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ce/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQTIWNLDFPPCIU-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MSDchem:CE "MSDchem"
xref: Gmelin:40115 "Gmelin Registry Number"
xref: ChemIDplus:18923-26-7 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "holmium(III) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "holmium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOLMIUM (III) ATOM" EXACT [MSDchem:]
synonym: "Ho" RELATED FORMULA [ChEBI:]
synonym: "[Ho+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ho/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCKNFLZJSOHWIV-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22541-22-6 "CAS Registry Number"
xref: Gmelin:15997 "Gmelin Registry Number"
xref: MSDchem:HO3 "MSDchem"
is_a: CHEBI:37297
is_a: CHEBI:27153

[Term]
id: CHEBI:33422
name: monoatomic pentacation
synonym: "monoatomic pentacation" EXACT [ChEBI:]
synonym: "monoatomic pentacations" EXACT [ChEBI:]
synonym: "[*+5]" EXACT SMILES [ChEBI:]
is_a: CHEBI:25430

[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+)" EXACT [ChemIDplus:]
synonym: "molybdenum(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(V) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo(5+)" EXACT [IUPAC:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[Mo+5]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMOJXGMTIHBUTN-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:17731 "Gmelin Registry Number"
xref: ChemIDplus:22541-84-0 "CAS Registry Number"
is_a: CHEBI:33422
is_a: CHEBI:37239

[Term]
id: CHEBI:30516
name: tungsten(5+)
def: "A monoatomic pentacation 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+)" EXACT [IUPAC:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[W+5]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/W/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWIACDUBSJLWEJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33422

[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+)" EXACT [IUPAC:]
synonym: "uranium(5+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U+5]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/U/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=APPUVMLQTFWVKR-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:17735 "Gmelin Registry Number"
is_a: CHEBI:33422
is_a: CHEBI:33500

[Term]
id: CHEBI:33423
name: monoatomic hexacation
synonym: "monoatomic hexacations" EXACT [ChEBI:]
synonym: "monoatomic hexacation" EXACT [ChEBI:]
synonym: "[*+6]" EXACT SMILES [ChEBI:]
is_a: CHEBI:25430

[Term]
id: CHEBI:49446
name: molybdenum(6+)
alt_id: CHEBI:30510
alt_id: CHEBI:49445
def: "A molybdenum cation that has formula Mo." []
synonym: "molybdenum(VI) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(6+)" EXACT [IUPAC:]
synonym: "Molybdenum, ion (Mo(6+))" EXACT [ChemIDplus:]
synonym: "molybdenum(6+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo(6+)" EXACT [IUPAC:]
synonym: "MOLYBDENUM(VI) ION" EXACT [MSDchem:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[Mo+6]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo/q+6" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCNGUXXTNNIKCQ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16065-87-5 "CAS Registry Number"
xref: Gmelin:8440 "Gmelin Registry Number"
xref: MSDchem:6MO "MSDchem"
is_a: CHEBI:33423
is_a: CHEBI:37239

[Term]
id: CHEBI:49955
name: tungsten(6+)
alt_id: CHEBI:49954
alt_id: CHEBI:30515
def: "A monoatomic hexacation that has formula W." []
synonym: "TUNGSTEN ION" EXACT [MSDchem:]
synonym: "tungsten(6+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "W(6+)" EXACT [IUPAC:]
synonym: "tungsten(6+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(VI) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tungsten, ion (W6+)" EXACT [ChemIDplus:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[W+6]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/W/q+6" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZFRVZDLZISPFJ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: MSDchem:W "MSDchem"
xref: ChemIDplus:22541-27-1 "CAS Registry Number"
xref: Gmelin:8443 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U+6]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/U/q+6" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAORDHMTTHGXCV-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22541-40-8 "CAS Registry Number"
xref: Gmelin:8442 "Gmelin Registry Number"
is_a: CHEBI:33423
is_a: CHEBI:33500

[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" EXACT [ChEBI:]
synonym: "Anionen" EXACT [ChEBI:]
synonym: "anions" EXACT [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" EXACT [ChEBI:]
synonym: "salts" EXACT [ChEBI:]
synonym: "Salz" EXACT [ChEBI:]
synonym: "ionic compound" EXACT [ChEBI:]
synonym: "sal" RELATED [ChEBI:]
synonym: "sels" EXACT [ChEBI:]
synonym: "salt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salze" EXACT [ChEBI:]
synonym: "ionic compounds" EXACT [ChEBI:]
synonym: "sales" EXACT [ChEBI:]
relationship: has_part CHEBI:22563
relationship: has_part CHEBI:36916
is_a: CHEBI:37577

[Term]
id: CHEBI:24868
name: organic salt
synonym: "organisches Salz" EXACT [ChEBI:]
synonym: "organic salts" EXACT [ChEBI:]
is_a: CHEBI:24866

[Term]
id: CHEBI:36277
name: bile acid salt
def: "A salt of a bile acid." []
synonym: "bile acid salts" EXACT [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" EXACT [ChemIDplus:]
synonym: "sodium 3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxycholate sodium" EXACT [ChemIDplus:]
synonym: "deoxycholic acid sodium salt" EXACT [ChemIDplus:]
synonym: "sodium desoxycholate" EXACT [ChemIDplus:]
synonym: "sodium 7-deoxycholate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H39O4.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHHPUSMSKHSNKW-QBGIFREQDT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1775786 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11171 "KEGG COMPOUND"
xref: ChemIDplus:302-95-4 "CAS Registry Number"
xref: KEGG COMPOUND:302-95-4 "CAS Registry Number"
xref: Beilstein:3643164 "Beilstein Registry Number"
is_a: CHEBI:36277

[Term]
id: CHEBI:23614
name: deoxycholate
def: "A sodium deoxycholate that has formula C24H39O4." []
synonym: "3alpha,12alpha-dihydroxy-5beta-cholanate" EXACT [ChEBI:]
synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Desoxycholat" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H39O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXGVEGMKQFWNSR-CKOBJXNVDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:1774558 "Gmelin Registry Number"
xref: Beilstein:3629953 "Beilstein Registry Number"
is_a: CHEBI:36235
relationship: is_conjugate_base_of CHEBI:28834
is_a: CHEBI:9177

[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" EXACT [ChEBI:]
synonym: "iminium compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:26469
relationship: has_part CHEBI:35286
is_a: CHEBI:24868

[Term]
id: CHEBI:35095
name: 4-(dimethylamino)benzenediazonium tetrafluoroborate
def: "An organic salt that has formula C8H10BF4N3." []
synonym: "4-dimethylaminobenzenediazonium fluoroborate" EXACT [ChemIDplus:]
synonym: "4-diethylaminobenzenediazonium tetrafluoroborate" EXACT [ChemIDplus:]
synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate(1-)" EXACT [ChemIDplus:]
synonym: "4-(dimethylamino)benzenediazonium tetrafluoroborate" EXACT [IUPAC:]
synonym: "4-(dimethylamino)benzenediazonium tetrafluoridoborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DDF" EXACT [KEGG COMPOUND:]
synonym: "p-N,N-(Dimethylamino)phenyldiazonium fluoroborate" EXACT [KEGG COMPOUND:]
synonym: "C8H10BF4N3" RELATED FORMULA [ChEBI:]
synonym: "F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLSVPEXDCDPIFD-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24564-52-1 "CAS Registry Number"
xref: Beilstein:3795896 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13681 "KEGG COMPOUND"
xref: KEGG COMPOUND:24564-52-1 "CAS Registry Number"
is_a: CHEBI:24868
relationship: has_part CHEBI:38898
relationship: has_part CHEBI:38899

[Term]
id: CHEBI:46819
name: urate
is_a: CHEBI:24868
relationship: has_functional_parent CHEBI:27226
relationship: has_part CHEBI:46818

[Term]
id: CHEBI:48296
name: diclofenac epolamine
def: "An organic salt that has formula C20H24Cl2N2O3." []
synonym: "DIEP" EXACT [ChemIDplus:]
synonym: "diclofenac-epolamine" EXACT [ChemIDplus:]
synonym: "diclofenac hydroxyethylpyrrolidine" EXACT [ChemIDplus:]
synonym: "diclofenac 1-(2-hydroxyethyl)pyrrolidinium salt" EXACT [ChemIDplus:]
synonym: "DHEP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H10Cl2NO2.C6H14NO/h;7H/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCERVXIINVUMKU-INLANDAJCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6837284 "Beilstein Registry Number"
xref: ChemIDplus:119623-66-4 "CAS Registry Number"
is_a: CHEBI:24868
relationship: has_part CHEBI:48311
relationship: has_part CHEBI:48312

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H15S.C12H13F2O6S/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAHMOGUQNNDZRT-HNJCWZEXCE" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873143 "Patent"
is_a: CHEBI:24868
relationship: has_functional_parent CHEBI:48581
is_a: CHEBI:33554
relationship: has_part CHEBI:48596

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H15S.C12H15F2O6S/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKWXXVNEIXBTMB-FLYSODQQCY" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873143 "Patent"
is_a: CHEBI:24868
relationship: has_functional_parent CHEBI:48583
is_a: CHEBI:33554
relationship: has_part CHEBI:48596

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H13F2O6S.C12H15OS/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKFBIAIPSRQSQ-KAOLUCKUCZ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873143 "Patent"
is_a: CHEBI:24868
relationship: has_part CHEBI:48598
is_a: CHEBI:33554
relationship: has_functional_parent CHEBI:48581

[Term]
id: CHEBI:50220
name: malate salt
def: "Salts of malic acid." []
synonym: "malate salts" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-(((3-(2-(Dimethylamino)ethyl)-1H-indol-5-yl)methyl)sulfonyl)pyrrolidine hydroxybutanedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h;6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHATUKWEVNMHRY-TWDYWPJRCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:11352387 "Beilstein Registry Number"
xref: ChemIDplus:181183-52-8 "CAS Registry Number"
xref: KEGG DRUG:D02825 "KEGG DRUG"
xref: DrugBank:181183-52-8 "CAS Registry Number"
xref: KEGG DRUG:181183-52-8 "CAS Registry Number"
xref: DrugBank:DB00918 "DrugBank"
is_a: CHEBI:50220
relationship: has_part CHEBI:520985
relationship: has_role CHEBI:50514
relationship: has_role CHEBI:35941
relationship: has_role CHEBI:35475

[Term]
id: CHEBI:50221
name: maleate salt
def: "Salts from maleic acid." []
synonym: "maleate salt" EXACT [ChEBI:]
synonym: "maleate salts" EXACT [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)" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC20H28N2.C4H2O4/h21-22H;/q+2;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDGHCKHAXOUQOS-YAZDTWMHDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6038607 "Beilstein Registry Number"
xref: KEGG DRUG:D02408 "KEGG DRUG"
xref: KEGG COMPOUND:C14029 "KEGG COMPOUND"
xref: ChemIDplus:521-78-8 "CAS Registry Number"
xref: KEGG COMPOUND:521-78-8 "CAS Registry Number"
is_a: CHEBI:36809
relationship: has_part CHEBI:9738
relationship: has_part CHEBI:30780
is_a: CHEBI:50221

[Term]
id: CHEBI:8892
name: rosiglitazone maleate
def: "A maleate salt that has formula C18H19N3O3S.C4H4O4." []
synonym: "Avandia" EXACT BRAND_NAME [DrugBank:]
synonym: "BRL 49653C" EXACT [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)c3ccccn3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H19N3O3S.C4H2O4.2H/h20H;;;/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUFUKZSWUHZXAV-WJQGYGNYDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7966066 "Beilstein Registry Number"
xref: DrugBank:DB00412 "DrugBank"
xref: ChemIDplus:155141-29-0 "CAS Registry Number"
xref: KEGG DRUG:D00596 "KEGG DRUG"
relationship: has_part CHEBI:50122
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)" EXACT [ChemIDplus:]
synonym: "Tietylperazine maleate" EXACT [ChemIDplus:]
synonym: "2-(Ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" EXACT [ChemIDplus:]
synonym: "Torecan" EXACT 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" EXACT [ChemIDplus:]
synonym: "Thiethylperazine dimaleate" EXACT [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(CCCN4CCN(C)CC4)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC22H29N3S2.2C4H2O4.4H/q;2*-2;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVBRTNPNFYFDMZ-CTBAWUEYDW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00372 "DrugBank"
xref: ChemIDplus:1179-69-7 "CAS Registry Number"
xref: KEGG DRUG:D01130 "KEGG DRUG"
xref: Beilstein:3864479 "Beilstein Registry Number"
is_a: CHEBI:50221
relationship: has_part CHEBI:9544

[Term]
id: CHEBI:8436
name: Prochlorperazine maleate
def: "A maleate salt that has formula C20H24ClN3S.(C4H4O4)2." []
synonym: "Prochlorperazinu dimaleat" EXACT [ChemIDplus:]
synonym: "Proclorperazine maleate" EXACT [ChemIDplus:]
synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleate" EXACT [ChemIDplus:]
synonym: "Prochlorperazine bimaleate" EXACT [ChemIDplus:]
synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate" EXACT [ChemIDplus:]
synonym: "Prochlorperazine hydrogen maleate" EXACT [ChemIDplus:]
synonym: "Prochloroproazine hydrogen maleate" EXACT [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)" EXACT [ChemIDplus:]
synonym: "Prochlorperazine dimaleate" EXACT [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(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC20H24ClN3S.2C4H2O4.4H/q;2*-2;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSKIOWHQLUWFLG-UBTLKIHFDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:84-02-6 "CAS Registry Number"
xref: KEGG DRUG:D00479 "KEGG DRUG"
xref: Beilstein:3861788 "Beilstein Registry Number"
xref: DrugBank:DB00433 "DrugBank"
relationship: has_part CHEBI:8435
is_a: CHEBI:50221

[Term]
id: CHEBI:51044
name: tegaserod maleate
def: "A maleate salt that has formula C16H23N5O.C4H4O4." []
synonym: "SDZ-HTF 919" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC16H25N5O.C4H2O4.2H/h17-18,21H;;;/q;-2;2*+1/b17-16?,20-11+;m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBKKAVAKCUYVGO-CAIZHCFDDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:189188-57-6 "CAS Registry Number"
xref: DrugBank:DB01079 "DrugBank"
xref: KEGG DRUG:D02730 "KEGG DRUG"
is_a: CHEBI:50221
relationship: has_part CHEBI:51043

[Term]
id: CHEBI:31776
name: lisuride maleate
def: "A maleate salt that has formula C20H26N4O.C4H4O4." []
synonym: "Lisuride hydrogen maleate" EXACT [ChemIDplus:]
synonym: "3-(9,10-Didehydro-6-methylergolin-8-alpha-yl)-1,1-diethylurea maleate (1:1)" EXACT [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" EXACT [ChemIDplus:]
synonym: "Lysenyl hydrogen maleate" EXACT [ChemIDplus:]
synonym: "Urea, N'-((8-alpha)-9,10-didehydro-6-methylergolin-8-yl)-N,N-diethyl-, (Z)-2-butenedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H26N4O.C4H2O4.2H/h22H;;;/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVQFAMQDTWVJSV-VHXJKVCJDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19875-60-6 "CAS Registry Number"
xref: DrugBank:DB00589 "DrugBank"
xref: KEGG DRUG:D01462 "KEGG DRUG"
xref: Beilstein:4639837 "Beilstein Registry Number"
is_a: CHEBI:50221
relationship: has_part CHEBI:51164

[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(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC21H26ClN3OS.2C4H2O4.4H/q;2*-2;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYYMPXVEPSKZOU-QICJIFLGDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13540 "KEGG COMPOUND"
xref: DrugBank:DB00850 "DrugBank"
xref: Beilstein:4226332 "Beilstein Registry Number"
xref: ChemIDplus:5352-90-9 "CAS Registry Number"
xref: KEGG DRUG:D02037 "KEGG DRUG"
is_a: CHEBI:50221
relationship: has_part CHEBI:8028

[Term]
id: CHEBI:51241
name: carphenazine maleate
synonym: "[H+].[H+].[H+].[H+].[O-]C(=O)\\C=C/C([O-])=O.[O-]C(=O)\\C=C/C([O-])=O.CCC(=O)c1ccc2Sc3ccccc3N(CCN4CCN(CCO)CC4)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC23H29N3O2S.2C4H2O4.4H/q;2*-2;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMQZNNCMAXMEIN-YNZOVWNZDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50221
relationship: has_part CHEBI:51235

[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(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC21H24F3N3S.2C4H2O4.4H/q;2*-2;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTMXVVQBBRYSLL-TZPOGWKZDH" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01448 "KEGG DRUG"
xref: DrugBank:DB00831 "DrugBank"
xref: ChemIDplus:605-75-4 "CAS Registry Number"
xref: Beilstein:3873091 "Beilstein Registry Number"
is_a: CHEBI:50221
relationship: has_part CHEBI:45951

[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" EXACT [ChemIDplus:]
synonym: "Azatadine dimaleate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h;2*5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGHXFFAHXTZRQM-LCYOARCZDU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00719 "DrugBank"
xref: Beilstein:6465045 "Beilstein Registry Number"
xref: KEGG DRUG:D00662 "KEGG DRUG"
xref: ChemIDplus:3978-86-7 "CAS Registry Number"
xref: KEGG DRUG:3978-86-7 "CAS Registry Number"
is_a: CHEBI:50221
relationship: has_part CHEBI:2946
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857

[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" EXACT [ChEBI:]
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine maleate" EXACT [ChEBI:]
synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" EXACT [ChEBI:]
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" EXACT [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" EXACT [ChEBI:]
synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h;5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRGKFVAASLQVBO-YQUVJEFBDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:980-71-2 "CAS Registry Number"
xref: Beilstein:4117058 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:980-71-2 "CAS Registry Number"
xref: KEGG DRUG:D00663 "KEGG DRUG"
xref: DrugBank:DB00835 "DrugBank"
is_a: CHEBI:50221
relationship: has_part CHEBI:3183
relationship: has_role CHEBI:50857

[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" EXACT [ChEBI:]
synonym: "(+)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" EXACT [ChEBI:]
synonym: "(+)-brompheniramine maleate" EXACT [ChEBI:]
synonym: "(+)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" EXACT [ChEBI:]
synonym: "(S)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" EXACT [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" EXACT [ChEBI:]
synonym: "(S)-3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine maleate" EXACT [ChEBI:]
synonym: "(+)-2-(p-bromo-alpha-(2-dimethylaminoethyl)benzyl)pyridine maleate" EXACT [ChEBI:]
synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" EXACT [ChEBI:]
synonym: "(S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine maleate" EXACT [ChEBI:]
synonym: "(S)-1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane maleate" EXACT [ChEBI:]
synonym: "C20H23BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRGKFVAASLQVBO-IMNMMZBXDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2391-03-9 "CAS Registry Number"
xref: DrugBank:DB00405 "DrugBank"
xref: KEGG DRUG:D03704 "KEGG DRUG"
is_a: CHEBI:3184
relationship: has_part CHEBI:59269
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857

[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" EXACT [ChemIDplus:]
synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" EXACT [ChEBI:]
synonym: "p-carbinoxamine maleate" EXACT [ChemIDplus:]
synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine (2Z)-but-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "paracarbinoxamine maleate" EXACT [ChEBI:]
synonym: "C20H23ClN2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C(O)=O.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h;5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVNWHCVWDRNXAZ-YQUVJEFBDL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00748 "DrugBank"
xref: KEGG DRUG:D01336 "KEGG DRUG"
xref: ChemIDplus:3505-38-2 "CAS Registry Number"
xref: Beilstein:6557352 "Beilstein Registry Number"
xref: KEGG DRUG:3505-38-2 "CAS Registry Number"
is_a: CHEBI:50221
relationship: has_part CHEBI:3398
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48407

[Term]
id: CHEBI:59330
name: (S)-carbinoxamine maleate
def: "The maleic acid salt of (S)-carbinoxamine." []
synonym: "rotoxamine maleate" EXACT [ChEBI:]
synonym: "2-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine maleate" EXACT [ChEBI:]
synonym: "levocarbinoxamine maleate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVNWHCVWDRNXAZ-UQCVULAIDJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00748 "DrugBank"
xref: Beilstein:5699026 "Beilstein Registry Number"
is_a: CHEBI:31353
relationship: has_part CHEBI:59329
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48407

[Term]
id: CHEBI:50394
name: organic potassium salt
synonym: "organic potassium salts" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H15O4.K/h21h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSHYKIAQCMIPTB-NALLYHRMCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4222859 "Beilstein Registry Number"
xref: KEGG DRUG:2610-86-8 "CAS Registry Number"
xref: KEGG DRUG:D01280 "KEGG DRUG"
is_a: CHEBI:50394
relationship: has_part CHEBI:50393

[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" EXACT [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)c3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H18N3O4S.K/h18H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWUWRSHQQLUTRD-ZWQDLOIFDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23277-71-6 "CAS Registry Number"
xref: Beilstein:6039988 "Beilstein Registry Number"
is_a: CHEBI:50394
relationship: has_part CHEBI:50658

[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)c3cnc4cccnc4c3O)c5ccccc5)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H22N5O6S.K/h28-29,31H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJGARAMCIQLSIP-NDMNDWDYDC" EXACT InChIKey [ChEBI:]
xref: Patent:ZA7205865 "Patent"
xref: Patent:US3864329 "Patent"
is_a: CHEBI:50394
relationship: has_part CHEBI:51699

[Term]
id: CHEBI:7963
name: benzylpenicillin potassium
alt_id: CHEBI:544417
alt_id: CHEBI:326400
def: "Potassium salt of benzylpenicillin." []
synonym: "benzylpenicilline potassique" EXACT [ChemIDplus:]
synonym: "benzylpenicillin potassium salt" EXACT [ChemIDplus:]
synonym: "Potassium benzylpenicillin" EXACT [ChemIDplus:]
synonym: "Potassium penicillin G" EXACT [ChemIDplus:]
synonym: "potassium salt of benzylpenicillin" EXACT [ChemIDplus:]
synonym: "potassium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "penicillin G K" EXACT [ChemIDplus:]
synonym: "penicillin G potassium" EXACT [ChemIDplus:]
synonym: "Potassium benzylpenicillinate" EXACT [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)Cc3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H17N2O4S.K/h17H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYNDLOXRXUOGIU-SVHRTIOXDD" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:113-98-4 "CAS Registry Number"
xref: CiteXplore:6176550 "PubMed citation"
xref: ChemIDplus:113-98-4 "CAS Registry Number"
xref: DrugBank:DB01053 "DrugBank"
xref: KEGG DRUG:D01053 "KEGG DRUG"
xref: CiteXplore:1155304 "PubMed citation"
xref: Beilstein:3832841 "Beilstein Registry Number"
xref: ChEMBL:11063627 "PubMed citation"
is_a: CHEBI:50394
relationship: has_part CHEBI:51354

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H22N3O4S.K/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRSPJBLLJXVPDD-YQYQNOGRDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5403821 "Beilstein Registry Number"
xref: KEGG DRUG:D02203 "KEGG DRUG"
xref: KEGG COMPOUND:5321-32-4 "CAS Registry Number"
xref: DrugBank:DB00739 "DrugBank"
xref: KEGG COMPOUND:C13980 "KEGG COMPOUND"
is_a: CHEBI:50394
relationship: has_part CHEBI:52059

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H11Br4O5.K/h27h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKZQEOHHLOYJLY-ALUYGQQOCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6359-05-3 "CAS Registry Number"
is_a: CHEBI:37141
relationship: has_role CHEBI:51217
is_a: CHEBI:50394
relationship: has_part CHEBI:52844

[Term]
id: CHEBI:52081
name: fura-2 dye
def: "A 1,3-oxazole that has formula C28H22K5N3O14." []
synonym: "fura-2, pentapotassium salt" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H22N3O14.5K/q-5;5m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIBFFCSCYSYOAN-UBHQYQPJCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46812
relationship: has_role CHEBI:51217
is_a: CHEBI:50394
relationship: has_part CHEBI:52860

[Term]
id: CHEBI:52121
name: magnesium green
def: "An organic potassium salt that has formula C33H17Cl2K5N2O13." []
synonym: "Magnesium green pentapotassium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H17Cl2N2O13.5K/h38-39h,36H;;;;;/q-5;5m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGCVJRFIBJVSFI-AXYLLSOHCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:170516-41-3 "CAS Registry Number"
is_a: CHEBI:50394
relationship: has_functional_parent CHEBI:31624
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52175
name: NIR-1 dye
def: "An organic potassium salt that has formula C38H40K2N2O11S3." []
synonym: "Near infrared cromophore 1" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H40N2O11S3.2K/h41H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZSYJVXGONVNKA-DHPPJGAOCA" EXACT InChIKey [ChEBI:]
xref: Patent:WO03082988 "Patent"
is_a: CHEBI:37960
is_a: CHEBI:50394
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52873

[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 2" EXACT [ChEBI:]
synonym: "Near infrared cromophore 2" EXACT [ChEBI:]
synonym: "NIR2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H38N2O11S3.2K/h39H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUQMGYLQQPSCNH-AOGJWBORCW" EXACT InChIKey [ChEBI:]
xref: Patent:WO03082988 "Patent"
is_a: CHEBI:37960
is_a: CHEBI:50394
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52874

[Term]
id: CHEBI:52177
name: NIR-3 dye
def: "An organic potassium salt that has formula C36H42K2N2O11S3." []
synonym: "Near infrared 3" EXACT [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" EXACT [ChEBI:]
synonym: "Near infrared cromophore 3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H42N2O11S3.2K/h39H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XULWNLNVIZGOMP-ZCLWUTBDCM" EXACT InChIKey [ChEBI:]
xref: Patent:WO03082988 "Patent"
is_a: CHEBI:37960
is_a: CHEBI:50394
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52875

[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" EXACT [ChEBI:]
synonym: "Near infrared 4" EXACT [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 cromophore 4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H40N2O11S3.2K/h37H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPGIGKMACFTHAH-VLNNAWCOCE" EXACT InChIKey [ChEBI:]
xref: Patent:WO03082988 "Patent"
is_a: CHEBI:37960
is_a: CHEBI:50394
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52876

[Term]
id: CHEBI:52261
name: rose bengal
def: "An organic potassium salt that has formula C20H2Cl4I4K2O5." []
synonym: "Bengal rose" EXACT [ChemIDplus:]
synonym: "Rose bengale" EXACT [ChemIDplus:]
synonym: "Red No. 105" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H2Cl4I4O5.2K/h29h;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZJPTIGZZTZIDR-MERWTNHSCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:11121-48-5 "CAS Registry Number"
xref: Beilstein:4121962 "Beilstein Registry Number"
is_a: CHEBI:37929
is_a: CHEBI:50394
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:42492
relationship: has_part CHEBI:52904

[Term]
id: CHEBI:52263
name: SNIR1 dye
def: "An organic potassium salt that has formula C34H35IKN3O7S2." []
synonym: "SNIR1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H35IN3O7S2.K/h36H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLULHJSYUDKHDI-WSEHCATICD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:50394
relationship: has_part CHEBI:52905

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H37IN3O7S2.K/h38H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKNBXWHQZPZFHP-NZORJTJQCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52906

[Term]
id: CHEBI:52265
name: SNIR3 dye
def: "An organic potassium salt that has formula C34H34IK2N3O10S3." []
synonym: "SNIR3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H34IN3O10S3.2K/h36H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNWHXWVBQUHZGF-MRUIKBRBCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50394
is_a: CHEBI:37960
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H36IN3O10S3.2K/h38H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZMDGHYNUMZBHU-GWQNZPQACK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:50394
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52907

[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" EXACT [KEGG DRUG:]
synonym: "Penicillin vk" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H17N2O5S.K/h17H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCTVWSOKIJULET-DZVAXMNFDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3899450 "Beilstein Registry Number"
xref: KEGG DRUG:D00497 "KEGG DRUG"
xref: KEGG DRUG:132-98-9 "CAS Registry Number"
xref: ChemIDplus:132-98-9 "CAS Registry Number"
xref: DrugBank:DB00417 "DrugBank"
is_a: CHEBI:50394
relationship: has_part CHEBI:51355

[Term]
id: CHEBI:31987
name: phenethicillin potassium
def: "An organic potassium salt that has formula C17H19N2O5S.K." []
synonym: "Pheneticillin potassium" EXACT [KEGG DRUG:]
synonym: "A-Phenoxyethylpenicillinic acid potassium salt" EXACT [ChemIDplus:]
synonym: "6-(A-Phenoxypropionamido)penicillanic acid potassium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19N2O5S.K/h18H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORMNNUPLFAPCFD-PRNWBYSUDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:5405596 "Beilstein Registry Number"
xref: KEGG DRUG:D01178 "KEGG DRUG"
xref: KEGG DRUG:132-93-4 "CAS Registry Number"
is_a: CHEBI:50394
relationship: has_part CHEBI:52428

[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" EXACT [IUPAC:]
synonym: "Brocillin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H21N2O5S.K/h19H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULBKMFLWMIGVOJ-PVKMOOIUDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13110 "KEGG COMPOUND"
xref: KEGG COMPOUND:1245-44-9 "CAS Registry Number"
xref: Beilstein:5403812 "Beilstein Registry Number"
is_a: CHEBI:50394
relationship: has_part CHEBI:52435

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H27Cl2N3O16.6K/h49-50h,46H;;;;;;/q-6;6m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMKVJCBQCWSOLQ-AFOBFBJXCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8536097 "Beilstein Registry Number"
is_a: CHEBI:37929
relationship: has_functional_parent CHEBI:31624
relationship: has_role CHEBI:51217
is_a: CHEBI:50394
relationship: has_part CHEBI:52958

[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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC12H9N3O.C3H5O3.H/h15H;;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWUPWEAFIOQCGF-KRCOBWRBCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13595 "KEGG COMPOUND"
xref: KEGG DRUG:D02085 "KEGG DRUG"
xref: ChemIDplus:100286-97-3 "CAS Registry Number"
xref: DrugBank:DB00235 "DrugBank"
is_a: CHEBI:24997

[Term]
id: CHEBI:50562
name: tartrate
def: "A salt of the organic compound tartaric acid." []
synonym: "tartrates" EXACT [ChEBI:]
is_a: CHEBI:24868

[Term]
id: CHEBI:50386
name: cysteamine bitartrate
def: "A thiol that has formula C4H6O6.C2H7NS." []
synonym: "2-aminoethanethiol dihydrogen 2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mercaptoethylamine bitartrate" EXACT [ChemIDplus:]
synonym: "Mercamine bitartrate" EXACT [ChemIDplus:]
synonym: "Cystagon" EXACT BRAND_NAME [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H4O6.C2H7NS.2H/q-2;;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSKJTUFFDRENDM-FDWITEKJCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5166290 "Beilstein Registry Number"
xref: ChemIDplus:27761-19-9 "CAS Registry Number"
is_a: CHEBI:29256
relationship: has_part CHEBI:15193
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H13NO2.C4H4O6.2H/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VENXSELNXQXCNT-OVNSZXQMDX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:33402-03-8 "CAS Registry Number"
xref: DrugBank:DB00610 "DrugBank"
xref: ChemIDplus:33402-03-8 "CAS Registry Number"
xref: KEGG DRUG:D01019 "KEGG DRUG"
is_a: CHEBI:50562

[Term]
id: CHEBI:51157
name: brimonidine tartrate
def: "A tartrate that has formula C15H16BrN5O6." []
synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline D-tartrate (1:1)" EXACT [ChemIDplus:]
synonym: "Brominide tartrate" EXACT [ChemIDplus:]
synonym: "Alphagan P" EXACT 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)ccc3nccnc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H10BrN5.C4H4O6.2H/h15,17H;;;/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZHBYNSSDLTCRG-RGRMQYJJDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79570-19-7 "CAS Registry Number"
xref: KEGG DRUG:D02076 "KEGG DRUG"
xref: DrugBank:DB00484 "DrugBank"
xref: Beilstein:8885103 "Beilstein Registry Number"
is_a: CHEBI:50562
relationship: has_part CHEBI:3175

[Term]
id: CHEBI:5780
name: hydrocodone bitartrate
def: "A tartrate that has formula (C18H21NO3)2.(C4H6O6)2.5H2O." []
synonym: "4,5alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one tartrate(1:1) hydrate (2:5)" EXACT [ChemIDplus:]
synonym: "Dihydrocodeinone bitartrate 2.5 hydrate" EXACT [ChemIDplus:]
synonym: "Hydrocodone bitartrate hydrate" EXACT [ChemIDplus:]
synonym: "Dihydrocodeinone bitartrate hydrate" EXACT [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@]67CCC(=O)[C@@H]8Oc9c(OC)ccc%10C[C@H]6N(C)CC[C@@]78c9%10" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C18H21NO3.2C4H6O6.5H2O/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/f2C18H21NO3.2C4H4O6.5H2O.4H/q;;2*-2;;;;;;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMBRWJAVUIITGV-MWZRBXSTDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3889102 "Beilstein Registry Number"
xref: DrugBank:DB00956 "DrugBank"
xref: KEGG DRUG:D03725 "KEGG DRUG"
xref: ChemIDplus:34195-34-1 "CAS Registry Number"
is_a: CHEBI:50562
relationship: has_part CHEBI:5779

[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-(I-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol L-tartrate (1:1) (salt)" EXACT [ChemIDplus:]
synonym: "(R)-2-(3-(Bis(1-methylethyl)amino)-1-phenylpropyl)-4-methylphenol (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1)(salt)" EXACT [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)c2cc(C)ccc2O)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H31NO.C4H4O6.2H/h;7,9H;;/q;m;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVWTZIIVXMNVTB-LNBDHAHYDC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01036 "DrugBank"
xref: KEGG DRUG:D01148 "KEGG DRUG"
xref: ChemIDplus:124937-52-6 "CAS Registry Number"
xref: Beilstein:8601255 "Beilstein Registry Number"
is_a: CHEBI:50562
relationship: has_part CHEBI:9622

[Term]
id: CHEBI:32296
name: vinorelbine L-tartrate
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;2*7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CILBMBUYJCWATM-HTJTVOTODF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50562
relationship: has_part CHEBI:480999
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:53750
name: vinorelbine D-tartrate
def: "The D-(-)-tartrate salt of vinorelbine." []
synonym: "Vinorelbine Tartrate" EXACT [DrugBank:]
synonym: "Vinorelbine Bitartrate" EXACT [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" EXACT [DrugBank:]
synonym: "Vinorelbine Ditartrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;2*7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CILBMBUYJCWATM-VNLZGACUDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:9183997 "Beilstein Registry Number"
xref: DrugBank:DB00361 "DrugBank"
is_a: CHEBI:50562
relationship: has_part CHEBI:480999
relationship: has_role CHEBI:35610

[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)" EXACT [ChemIDplus:]
synonym: "Zolpidem hemitartrate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C19H21N3O.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/f/h;;7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXRDAMSNTXUHFX-RKORAIJLDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99294-93-6 "CAS Registry Number"
xref: KEGG DRUG:99294-93-6 "CAS Registry Number"
xref: Beilstein:10317975 "Beilstein Registry Number"
xref: KEGG DRUG:D00706 "KEGG DRUG"
xref: DrugBank:DB00425 "DrugBank"
is_a: CHEBI:50562
relationship: has_part CHEBI:10125

[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" EXACT [ChemIDplus:]
synonym: "Tartrato de pentolonio" EXACT [ChemIDplus:]
synonym: "Tensilest" EXACT [ChemIDplus:]
synonym: "Pentolinium ditartrate" EXACT [ChemIDplus:]
synonym: "Pentolonii tartras" EXACT [ChemIDplus:]
synonym: "pentolineum tartrate" EXACT [ChEBI:]
synonym: "Pendine" EXACT [ChemIDplus:]
synonym: "Pentalinium tartrate" EXACT [ChemIDplus:]
synonym: "Pentamethylene-1,5-bis(1'-methylpyrrolidinium tartrate)" EXACT [ChemIDplus:]
synonym: "Pentapyrrolidium bitartrate" EXACT [ChemIDplus:]
synonym: "Pentolonium tartrate" EXACT [ChemIDplus:]
synonym: "Recuryl" EXACT [ChemIDplus:]
synonym: "Tartrate de pentolonium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H32N2.2C4H5O6/h;2*7H/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSMKTIKKPMTUQH-NHQSUEIFDM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01090 "DrugBank"
xref: Beilstein:5216205 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: ChemIDplus:52-62-0 "CAS Registry Number"
is_a: CHEBI:50562
relationship: has_part CHEBI:347401
relationship: has_role CHEBI:35674

[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" EXACT [ChemIDplus:]
synonym: "17-(cyclobutylmethyl)morphinan-3,14-diyl [S-(R*,R*)]-2,3-dihydroxysuccinate" EXACT [ChemIDplus:]
synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan D-(-)-tartrate" EXACT [ChEBI:]
synonym: "butorphanol (S,S)-tartrate" EXACT [ChEBI:]
synonym: "butorphanol D-tartrate" EXACT [ChEBI:]
synonym: "butorphanol (-)-tartrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMTYREVWZXJPLF-UDFIXEBJDW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:58786-99-5 "CAS Registry Number"
xref: KEGG DRUG:D00837 "KEGG DRUG"
xref: ChemIDplus:58786-99-5 "CAS Registry Number"
xref: Beilstein:5234837 "Beilstein Registry Number"
xref: DrugBank:DB00611 "DrugBank"
is_a: CHEBI:25418
relationship: has_part CHEBI:3242
relationship: has_role CHEBI:59282
relationship: has_role CHEBI:55322
relationship: has_role CHEBI:35482
is_a: CHEBI:50562

[Term]
id: CHEBI:50744
name: citrate salt
def: "A salt of citric acid." []
synonym: "citrates" EXACT [ChEBI:]
synonym: "citrate salts" EXACT [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" EXACT BRAND_NAME [DrugBank:]
synonym: "Tamoxene" EXACT BRAND_NAME [ChEBI:]
synonym: "Tamoxin" EXACT BRAND_NAME [ChEBI:]
synonym: "(Z)-2-(p-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1)" EXACT [ChemIDplus:]
synonym: "Ethanamine, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)" EXACT [ChemIDplus:]
synonym: "trans-1-(p-beta-Dimethylaminoethoxyphenyl)-1,2-diphenylbut-1-ene citrate" EXACT [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" EXACT BRAND_NAME [ChEBI:]
synonym: "Kessar" EXACT BRAND_NAME [DrugBank:]
synonym: "Tamoxan" EXACT 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(/c2ccccc2)c3ccc(OCCN(C)C)cc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC26H29NO.C6H5O7.3H/q;-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQZYTYWMLGAPFJ-OPMKEMOQDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5723042 "Beilstein Registry Number"
xref: ChemIDplus:54965-24-1 "CAS Registry Number"
xref: DrugBank:DB00675 "DrugBank"
xref: KEGG DRUG:D00966 "KEGG DRUG"
is_a: CHEBI:50744
relationship: has_part CHEBI:41774

[Term]
id: CHEBI:50190
name: deptropine citrate
def: "A citrate salt that has formula C29H35NO8." []
synonym: "Deptrin" EXACT [ChemIDplus:]
synonym: "Dibenzheptropine citrate" EXACT [ChemIDplus:]
synonym: "Brontina" EXACT [ChemIDplus:]
synonym: "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: "C29H35NO8" RELATED FORMULA [ChEBI:]
synonym: "C23H27NO.C6H8O7" RELATED FORMULA [ChemIDplus:]
synonym: "[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CN1C2CCC1CC(C2)OC3c4ccccc4CCc5ccccc35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC23H27NO.C6H5O7.3H/q;-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHQGYMXXKZPWOI-GFOGAAEJCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4106261 "Beilstein Registry Number"
xref: ChemIDplus:2169-75-7 "CAS Registry Number"
is_a: CHEBI:50744
relationship: has_part CHEBI:50189

[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" EXACT [ChemIDplus:]
synonym: "Clomifene citrate" EXACT [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(=C(Cl)c2ccccc2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC26H28ClNO.C6H5O7.3H/q;-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYTMYKVIJXPNBD-WTAYCMOXCA" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00882 "DrugBank"
xref: Beilstein:5223439 "Beilstein Registry Number"
xref: ChemIDplus:50-41-9 "CAS Registry Number"
xref: KEGG DRUG:50-41-9 "CAS Registry Number"
xref: KEGG DRUG:D00962 "KEGG DRUG"
is_a: CHEBI:50744
relationship: has_role CHEBI:50751
relationship: has_part CHEBI:3752

[Term]
id: CHEBI:53785
name: alverine citrate
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h;7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYHCACJBKCOBTJ-BGDPYBRRCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50744
relationship: has_part CHEBI:518413
relationship: has_role CHEBI:48873
relationship: has_role CHEBI:53784
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H;7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEIYFTQMQPDXOT-HUSULQJBCQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02229 "KEGG DRUG"
xref: Beilstein:9892846 "Beilstein Registry Number"
xref: KEGG DRUG:171599-83-0 "CAS Registry Number"
xref: ChemIDplus:171599-83-0 "CAS Registry Number"
xref: DrugBank:DB00203 "DrugBank"
is_a: CHEBI:50744
relationship: has_part CHEBI:9139
relationship: has_role CHEBI:50218
relationship: has_role CHEBI:35620

[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" EXACT BRAND_NAME [DrugBank:]
synonym: "2-(2-(4-Dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)ethanol fumarate (2:1) (salt)" EXACT [ChemIDplus:]
synonym: "(C21H25N3O2S)2.C4H4O4" RELATED FORMULA [KEGG DRUG:]
synonym: "[H+].[H+].[O-]C(=O)\\C=C\\C([O-])=O.OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24.OCCOCCN5CCN(CC5)C6=Nc7ccccc7Sc8ccccc68" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C21H25N3O2S.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+/f2C21H25N3O2S.C4H2O4.2H/q;;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTHJULTYCAQOIJ-YNKVCKNQDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111974-72-2 "CAS Registry Number"
xref: KEGG DRUG:D00458 "KEGG DRUG"
xref: DrugBank:DB01224 "DrugBank"
relationship: has_part CHEBI:8707
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)" EXACT [ChemIDplus:]
synonym: "(+-)-1-(p-((2-Isopropoxyethoxy)methyl)phenoxy)-3-isopropylamino-2-propanol hemifumarate" EXACT [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)COc2ccc(COCCOC(C)C)cc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C18H31NO4.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+/f2C18H31NO4.C4H2O4.2H/q;;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMDFASMUILANOL-WHQNQBLQDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:104344-23-2 "CAS Registry Number"
xref: Beilstein:6049645 "Beilstein Registry Number"
xref: DrugBank:DB00612 "DrugBank"
xref: KEGG DRUG:D00634 "KEGG DRUG"
is_a: CHEBI:50921
relationship: has_part CHEBI:3127

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C30H53N3O6.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/f/h2*33H,32H2;5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLRSDBSKUSSCGU-KXYXHHLMDJ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:173334-58-2 "CAS Registry Number"
xref: DrugBank:DB01258 "DrugBank"
xref: ChemIDplus:173334-58-2 "CAS Registry Number"
xref: Beilstein:8750478 "Beilstein Registry Number"
xref: KEGG DRUG:D06412 "KEGG DRUG"
is_a: CHEBI:50921
relationship: has_part CHEBI:601027
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:51031
name: organic calcium salt
synonym: "organic calcium salts" EXACT [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)" EXACT [ChemIDplus:]
synonym: "C19H15CaNO7" RELATED FORMULA [ChEBI:]
synonym: "C19H15NO7.Ca" RELATED FORMULA [KEGG DRUG:]
synonym: "[Ca++].CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H15NO7.Ca/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGUNXXYEYHFDNX-FQSQXEEICW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00716 "DrugBank"
xref: KEGG DRUG:D05130 "KEGG DRUG"
xref: ChemIDplus:101626-68-0 "CAS Registry Number"
is_a: CHEBI:51031
relationship: has_part CHEBI:51029

[Term]
id: CHEBI:50686
name: atorvastatin calcium
alt_id: CHEBI:507354
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" EXACT BRAND_NAME [DrugBank:]
synonym: "Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2)" EXACT [ChemIDplus:]
synonym: "Atorvastan" EXACT BRAND_NAME [DrugBank:]
synonym: "Liprimar" EXACT 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(-c3ccccc3)c(-c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c5c(C(=O)Nc6ccccc6)c(-c7ccccc7)c(-c8ccc(F)cc8)n5CC[C@@H](O)C[C@@H](O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C33H35FN2O5.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/f2C33H34FN2O5.Ca/h2*35H;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQCKMBLVYCEXJB-GIIAAMCTDY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00887 "KEGG DRUG"
xref: ChemIDplus:134523-03-8 "CAS Registry Number"
xref: DrugBank:DB01076 "DrugBank"
is_a: CHEBI:51031
relationship: has_part CHEBI:50690

[Term]
id: CHEBI:2911
name: atorvastatin calcium trihydrate
def: "A hydrate that has formula (C33H34FN2O5)2.3H2O.Ca." []
synonym: "Cardyl" EXACT BRAND_NAME [DrugBank:]
synonym: "Sortis" EXACT BRAND_NAME [DrugBank:]
synonym: "Torvast" EXACT BRAND_NAME [DrugBank:]
synonym: "Totalip" EXACT 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(-c3ccccc3)c(-c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c5c(C(=O)Nc6ccccc6)c(-c7ccccc7)c(-c8ccc(F)cc8)n5CC[C@@H](O)C[C@@H](O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C33H35FN2O5.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/f2C33H34FN2O5.Ca.3H2O/h2*35H;;;;/q2*-1;m;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZPNDRIDUBNMH-QONLKPDVDB" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02258 "KEGG DRUG"
xref: KEGG DRUG:344423-98-9 "CAS Registry Number"
xref: DrugBank:DB01076 "DrugBank"
is_a: CHEBI:35505
relationship: has_part CHEBI:50686

[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)" EXACT [ChemIDplus:]
synonym: "Calcium 3-(acetylamino)propane-1-sulfonate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H11NO4S.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/f2C5H10NO4S.Ca/h2*6H;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUVGWDNTAWHSKI-BUBGPUAACW" EXACT InChIKey [ChEBI:]
xref: Patent:DE3019350 "Patent"
xref: ChemIDplus:77337-73-6 "CAS Registry Number"
xref: DrugBank:DB00659 "DrugBank"
xref: Patent:US4355043 "Patent"
xref: KEGG DRUG:D02780 "KEGG DRUG"
is_a: CHEBI:51031
relationship: has_part CHEBI:51128

[Term]
id: CHEBI:51069
name: organic halide salt
synonym: "organic halide salts" EXACT [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" EXACT [ChEBI:]
synonym: "C28H35ClN2O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4C(C)=CC(C)(C)[N+](CCCC(O)=O)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC28H35N2O2.ClO4/h31H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIDFITUZQAFBTK-YPXNBNCPCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38163
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
relationship: has_part CHEBI:52801

[Term]
id: CHEBI:51830
name: ATTO 635-3
def: "A pyrrolidinone that has formula C32H38ClN3O8." []
synonym: "ATTO 635 NHS-ester" EXACT [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=C3C=C4C(C)=CC(C)(C)[N+](CCCC(=O)ON5C(=O)CCC5=O)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H38N3O4.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZOJKHWYZZHQDJ-ZGLVEPEPCH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:51829

[Term]
id: CHEBI:51831
name: ATTO 635-4
def: "A dicarboximide that has formula C34H41ClN4O7." []
synonym: "ATTO 635 maleimide" EXACT [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=C3C=C4C(C)=CC(C)(C)[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC34H41N4O3.ClO4/h35H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQYXUSAGGPTLMF-BHBPKZTACP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:51829

[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" EXACT [ChEBI:]
synonym: "C43H61ClN6O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC43H61N6O3S.ClO4/h44-47H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNVBFUFXPWMSGY-SJIFCYGXCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38297
relationship: has_functional_parent CHEBI:51829

[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" EXACT [ChEBI:]
synonym: "C25H31ClN2O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4CCC[N+](CCCC(O)=O)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC25H31N2O2.ClO4/h28H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLQQGEVQWLDVDF-RXLOPWLVCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38163
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
relationship: has_part CHEBI:52800

[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" EXACT [ChEBI:]
synonym: "ATTO 610 NHS-ester" EXACT [ChEBI:]
synonym: "C29H34ClN3O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=C3C=C4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H34N3O4.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTARFUQRQOKXLA-ZPYHLHFWCW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:51825

[Term]
id: CHEBI:51827
name: ATTO 610-4
def: "A dicarboximide that has formula C31H37ClN4O7." []
synonym: "ATTO 610 maleimide" EXACT [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=C3C=C4CCC[N+](CCCC(=O)NCCN5C(=O)C=CC5=O)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC31H37N4O3.ClO4/h32H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIZBDUMEZAIMFT-FJUQZYSCCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:51825

[Term]
id: CHEBI:51828
name: ATTO 610-7
def: "A thiabicycloalkane that has formula C40H57ClN6O7S." []
synonym: "ATTO 610 biotin derivative" EXACT [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=C3C=C4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=C4C=C3C(C)(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC40H57N6O3S.ClO4/h41-44H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NASQJISZQAKPTC-YFVAOOSKCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38297
relationship: has_functional_parent CHEBI:51825

[Term]
id: CHEBI:51820
name: ATTO 590
synonym: "ATTO 590 free acid" EXACT [ChEBI:]
synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:38164
relationship: has_role CHEBI:51217
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-2,2,8,10,10-pentamethyl-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" EXACT [ChEBI:]
synonym: "C37H39ClN2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN1c2cc3OC4=CC5=[N+](CC)C(C)(C)C=C(C)C5=CC4=C(c3cc2C(C)=CC1(C)C)c6ccc(cc6C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC37H39N2O5.ClO4/h40,42H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWZJEXGKUHVUFP-FMAZHSJGCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51820
relationship: has_part CHEBI:52799

[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" EXACT [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.CCN1c2cc3OC4=CC5=[N+](CC)C(C)(C)C=CC5=CC4=C(c3cc2C(C)=CC1(C)C)c6cc(ccc6C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC36H37N2O5.ClO4/h39,41H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWFILYKQXSGKIU-BDGMAIMKCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51820
relationship: has_part CHEBI:52798
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51819
name: ATTO 565
synonym: "ATTO 565 free acid" EXACT [ChEBI:]
synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35692
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "C31H31ClN2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN1CCCc2cc3c(OC4=CC5=[N+](CC)CCCC5=CC4=C3c6cc(ccc6C(O)=O)C(O)=O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC31H31N2O5.ClO4/h34,36H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIXZUOWWYKISPQ-AFNRENNYCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51819
relationship: has_part CHEBI:52797

[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" EXACT [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(OC4=CC5=[N+](CC)CCCC5=CC4=C3c6ccc(cc6C(O)=O)C(O)=O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC31H31N2O5.ClO4/h34,36H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPKCJVLZWQTZOT-AFNRENNYCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51819
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52796

[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" EXACT [ChEBI:]
synonym: "C17H18ClN3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC17H18N3O2.ClO4/h21H,18-19H2;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNBRXTLWLALPKK-BOBHJOOOCK" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:51803
is_a: CHEBI:52165
relationship: has_part CHEBI:52792

[Term]
id: CHEBI:51789
name: ATTO 465-3
def: "A pyrrolidinone that has formula C21H21ClN4O8." []
synonym: "3,6-diamino-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATTO 465 succinimidyl ester" EXACT [ChEBI:]
synonym: "ATTO 465 NHS-ester" EXACT [ChEBI:]
synonym: "C21H21ClN4O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON4C(=O)CCC4=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC21H21N4O4.ClO4/h22-23H2;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPFRVHUKGXRWIX-FZCBGHQSCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:51787

[Term]
id: CHEBI:51794
name: ATTO 465-4
def: "A dicarboximide that has formula C23H24ClN5O7." []
synonym: "ATTO 465 maleimide" EXACT [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)NCCN4C(=O)C=CC4=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC23H24N5O3.ClO4/h26H,24-25H2;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OORWFOZQFZBUPU-RUJOOWOUCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:51787

[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" EXACT [ChEBI:]
synonym: "C32H44ClN7O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC32H44N7O3S.ClO4/h35-38H,33-34H2;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXUJJJQIZZVGTJ-UXMKIZBLCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38297
relationship: has_functional_parent CHEBI:51787

[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" EXACT [ChEBI:]
synonym: "C21H26ClN3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(O)=O)c2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC21H26N3O2.ClO4/h25H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCYUESOHZRSRGP-MBKSHIFKCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:51787
relationship: has_part CHEBI:52793

[Term]
id: CHEBI:51806
name: ATTO 495-3
def: "A pyrrolidinone that has formula C25H29ClN4O8." []
synonym: "ATTO 495 succinimidyl ester" EXACT [ChEBI:]
synonym: "ATTO 495 NHS-ester" EXACT [ChEBI:]
synonym: "3,6-bis(dimethylamino)-10-{4-[(2,5-dioxopyrrolidin-1-yl)oxy]-4-oxobutyl}acridinium perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H29ClN4O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CN(C)c1ccc2cc3ccc(cc3[n+](CCCC(=O)ON4C(=O)CCC4=O)c2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H29N4O4.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYNYOHCMTHAQIE-GNNUHPHLCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:51801

[Term]
id: CHEBI:51809
name: ATTO 495-4
def: "A dicarboximide that has formula C27H32ClN5O7." []
synonym: "ATTO 495 maleimide" EXACT [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)NCCN4C(=O)C=CC4=O)c2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC27H32N5O3.ClO4/h28H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEQSJFQKROSLEM-FMAFFHQBCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:51801

[Term]
id: CHEBI:51810
name: ATTO 495-7
def: "A thiabicycloalkane that has formula C36H52ClN7O7S." []
synonym: "ATTO 495 biotin derivative" EXACT [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)CCCCC4SCC5NC(=O)NC45)c2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC36H52N7O3S.ClO4/h37-40H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTEWPWZMKOOWCE-RBXGLMNQCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38297
relationship: has_functional_parent CHEBI:51801

[Term]
id: CHEBI:51812
name: ATTO 520-2
def: "An organic perchlorate salt that has formula C22H27ClN2O7." []
synonym: "ATTO 520 free acid" EXACT [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.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(O)=O)c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC22H27N2O3.ClO4/h24-25H;/q+1;-1/b" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWLGQYDVSLBBTP-LHOZTRFZDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: has_role CHEBI:51217
is_a: CHEBI:37929
is_a: CHEBI:52165
relationship: has_part CHEBI:52795

[Term]
id: CHEBI:51813
name: ATTO 520-3
def: "A pyrrolidinone that has formula C26H30ClN3O9." []
synonym: "ATTO 520 NHS-ester" EXACT [ChEBI:]
synonym: "ATTO 520 succinimidyl ester" EXACT [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.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(=O)ON4C(=O)CCC4=O)c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC26H30N3O5.ClO4/h28H;/q+1;-1/b" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVCUIKJJDQLPQR-CGOVPYECDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:51812

[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" EXACT [ChEBI:]
synonym: "C28H32ClN4O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(=O)NCCN4C(=O)C=CC4=O)c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC28H33N4O4.ClO4/h30-31H;/q+1;-1/b" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGEQWOHLXNEPEL-XENNTHAWDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:51812

[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" EXACT [ChEBI:]
synonym: "C37H53ClN6O8S" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCNc1cc2OC3=CC(=[NH+]\\CC)\\C(C)=CC3=C(CCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC37H53N6O4S.ClO4/h39-43H;/q+1;-1/b" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCYRRKMPTKPPHX-JYFUZJKTDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38297
relationship: has_functional_parent CHEBI:51812

[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)" EXACT [ChemIDplus:]
synonym: "C16H11N3O.HClO4" RELATED FORMULA [ChEBI:]
synonym: "C16H12ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H12N3O.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFCOMIQECDVVNK-MOIXQKCPCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41830-80-2 "CAS Registry Number"
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
relationship: has_part CHEBI:52815

[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" EXACT [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)" EXACT [ChEBI:]
synonym: "3,3'-dioctadecyloxacarbocyanine perchlorate" EXACT [ChEBI:]
synonym: "DiO" EXACT [ChEBI:]
synonym: "C53H85ClN2O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.[H]C(=C([H])c1oc2ccccc2[n+]1CCCCCCCCCCCCCCCCCC)C([H])=C1Oc2ccccc2N1CCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC53H85N2O2.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFZPJHFJZGRWMQ-JVZKMMPMCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51548
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
is_a: CHEBI:37987
relationship: has_part CHEBI:52819

[Term]
id: CHEBI:52029
name: dilC18(3) dye
def: "A Cy3 dye that has formula C59H97ClN2O4." []
synonym: "DiI" EXACT [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)" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC59H97N2.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVXZRNYCRFIEGV-SWRZMPABCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37987
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
relationship: has_part CHEBI:52818

[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" EXACT [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" EXACT [ChEBI:]
synonym: "DilC18(5)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC61H99N2.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQSBJPAQPRVNHU-GEZGZUGECQ" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:37989
is_a: CHEBI:52165
relationship: has_part CHEBI:52817

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H30N3.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGBAVQUHSKYMTC-UCSSMCJVCM" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
relationship: has_part CHEBI:52865

[Term]
id: CHEBI:52099
name: exciton
def: "An organic perchlorate salt that has formula C21H23ClN2O4S." []
synonym: "Lds-751" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H23N2S.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWTLKTVVDHEQMM-SUAZWZNDCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76433-29-9 "CAS Registry Number"
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
relationship: has_part CHEBI:52864

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H24N3S.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDKWQLRWSLILIV-NAZHYHGFCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9242877 "Beilstein Registry Number"
relationship: has_role CHEBI:51217
is_a: CHEBI:52165
relationship: has_part CHEBI:52870

[Term]
id: CHEBI:52164
name: nile blue perchlorate
def: "An organic perchlorate salt that has formula C20H20ClN3O5." []
synonym: "Nilblau perchlorate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H20N3O.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXAWBBITGJLNFP-IUOMXSHACB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53340-16-2 "CAS Registry Number"
is_a: CHEBI:52165
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52168

[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)" EXACT [ChemIDplus:]
synonym: "C20H26ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3ccc(cc3[o+]c2c1)N(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H26N3O.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKZWDLHLOBYXKV-WWUMVDMZCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24796-94-9 "CAS Registry Number"
is_a: CHEBI:52165
relationship: has_part CHEBI:52186
relationship: has_role CHEBI:51217

[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)" EXACT [ChemIDplus:]
synonym: "Oxazine 170 perchlorate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H24N3O.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHTWDWCFRFTBRB-UKDKRSRVCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:62669-60-7 "CAS Registry Number"
is_a: CHEBI:52165
is_a: CHEBI:38163
relationship: has_part CHEBI:52878

[Term]
id: CHEBI:52311
name: rhodamine 700 perchlorate
def: "An organic perchlorate salt that has formula C26H26ClF3N2O5." []
synonym: "LD700 perchlorate" EXACT [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" EXACT [ChEBI:]
synonym: "rhodamin 700 perchlorate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H26F3N2O.ClO4/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTNRBNPBWAFIKA-YIBGWVFMCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5419113 "Beilstein Registry Number"
xref: ChemIDplus:63561-42-2 "CAS Registry Number"
is_a: CHEBI:52165
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52312

[Term]
id: CHEBI:51347
name: benzathine(2+) salt
synonym: "benzathine salts" EXACT [ChEBI:]
is_a: CHEBI:24868
relationship: has_part CHEBI:51345

[Term]
id: CHEBI:51343
name: ampicillin benzathine
def: "A benzathine(2+) salt that has formula C48H58N8O8S2." []
synonym: "ampicillin N,N'-dibenzylethylenediamine salt" EXACT [ChemIDplus:]
synonym: "benzathine ampicillin" EXACT [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)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)[C@H](N)c5ccccc5)C([O-])=O.[H][C@]67SC(C)(C)[C@@H](N6C(=O)[C@H]7NC(=O)[C@H](N)c8ccccc8)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C16H19N3O4S.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/f2C16H18N3O4S.C16H22N2/h2*18H;17-18H/q2*-1;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHKWJSNGCNASTF-FSEGFBILDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33276-75-4 "CAS Registry Number"
is_a: CHEBI:51347
relationship: has_part CHEBI:50658

[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" EXACT [ChemIDplus:]
synonym: "C54H56Cl2N8O10S2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)c5c(C)onc5-c6ccccc6Cl)C([O-])=O.[H][C@]78SC(C)(C)[C@@H](N7C(=O)[C@H]8NC(=O)c9c(C)onc9-c%10ccccc%10Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C19H18ClN3O5S.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/f2C19H17ClN3O5S.C16H22N2/h2*21H;17-18H/q2*-1;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=COCFKSXGORCFOW-VTHJHYBLDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23736-58-5 "CAS Registry Number"
is_a: CHEBI:51347
relationship: has_part CHEBI:51350

[Term]
id: CHEBI:51352
name: benzylpenicillin benzathine
def: "A benzathine(2+) salt that has formula C48H56N6O8S2." []
synonym: "benzathine benzylpenicilline" EXACT INN [ChemIDplus:]
synonym: "benzylpenicillin dibenzylethylenediamine salt" EXACT [ChemIDplus:]
synonym: "Cepacilina" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Penidural" EXACT BRAND_NAME [ChemIDplus:]
synonym: "benzathini benzylpenicillinum" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "Bicillin L-A" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Permapen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "benzatina bencilpenicilina" EXACT INN [ChemIDplus:]
synonym: "N,N'-dibenzylethylenediamine bis(benzyl penicillin)" EXACT [ChemIDplus:]
synonym: "Lentopenil" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Beacillin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Extencilline" EXACT BRAND_NAME [ChemIDplus:]
synonym: "penicillin G salt of N,N'-dibenzylethylenediamine" EXACT [ChemIDplus:]
synonym: "penicillin G benzathine anhydrous" EXACT [ChemIDplus:]
synonym: "penicillin G benzathine" EXACT [ChemIDplus:]
synonym: "Tardocillin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "C48H56N6O8S2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)Cc5ccccc5)C([O-])=O.[H][C@]67SC(C)(C)[C@@H](N6C(=O)[C@H]7NC(=O)Cc8ccccc8)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C16H18N2O4S.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/f2C16H17N2O4S.C16H22N2/h2*17H;17-18H/q2*-1;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVGLIYRKPOITBQ-MOOMPUDXDA" EXACT InChIKey [ChEBI:]
xref: Patent:US2627491 "Patent"
xref: ChemIDplus:1538-09-6 "CAS Registry Number"
is_a: CHEBI:51347
relationship: has_part CHEBI:51354

[Term]
id: CHEBI:31973
name: phenoxymethylpenicillin benzathine
def: "A benzathine(2+) salt that has formula (C16H18N2O5S)2.C16H20N2." []
synonym: "benzathine penicillin V" EXACT [ChemIDplus:]
synonym: "DBED-penicillin V" EXACT [ChemIDplus:]
synonym: "benzathine phenoxymethylpenicillin" EXACT [ChemIDplus:]
synonym: "dibenzylethylenediamine-penicillin V" EXACT [Patent:]
synonym: "benzathine-penicillin V (1:2)" EXACT [ChemIDplus:]
synonym: "penicillin V benzathine" EXACT [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)Cc2ccccc2.[H][C@]34SC(C)(C)[C@@H](N3C(=O)[C@H]4NC(=O)COc5ccccc5)C([O-])=O.[H][C@]67SC(C)(C)[C@@H](N6C(=O)[C@H]7NC(=O)COc8ccccc8)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C16H18N2O5S.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/f2C16H17N2O5S.C16H22N2/h2*17H;17-18H/q2*-1;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBTOYUUSUQNIIY-VUFAUHAODF" EXACT InChIKey [ChEBI:]
xref: Patent:US2820789 "Patent"
xref: KEGG DRUG:D02405 "KEGG DRUG"
xref: ChemIDplus:5928-84-7 "CAS Registry Number"
is_a: CHEBI:51347
relationship: has_part CHEBI:51355

[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)" EXACT [ChemIDplus:]
synonym: "C18H18ClN3O.C4H6O4" RELATED FORMULA [ChEBI:]
synonym: "C22H24ClN3O5" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC18H18ClN3O.C4H4O4.2H/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQZBAXDVDZTKEQ-CTRCTNKACD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27833-64-3 "CAS Registry Number"
xref: Beilstein:5845519 "Beilstein Registry Number"
xref: KEGG DRUG:D00794 "KEGG DRUG"
xref: DrugBank:DB00408 "DrugBank"
is_a: CHEBI:51381
relationship: has_part CHEBI:50841

[Term]
id: CHEBI:51992
name: tetrabutylammonium salt
synonym: "tetrabutylammonium salts" EXACT [ChEBI:]
is_a: CHEBI:24868
relationship: has_part CHEBI:45825

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H8N4O9S2.2Li/h16H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLBFLQKQABVKGT-JRWPHIGHCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77944-88-8 "CAS Registry Number"
is_a: CHEBI:52105
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:40071
relationship: has_part CHEBI:52868

[Term]
id: CHEBI:52106
name: lucifer yellow carbohydrazide dye
def: "An organic lithium salt that has formula C13H9Li2N5O9S2." []
synonym: "Lucifer Yellow CH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H9N5O9S2.2Li/h16-17H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPKCZJYDUKVMGF-RBJXOWMZCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4644601 "Beilstein Registry Number"
xref: ChemIDplus:67769-47-5 "CAS Registry Number"
is_a: CHEBI:33554
is_a: CHEBI:52105
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52147
name: clemizole(1+) salt
synonym: "clemizole(1+) salts" EXACT [ChEBI:]
is_a: CHEBI:24868
relationship: has_part CHEBI:52146

[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" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "penicillin G clemizole" EXACT [ChEBI:]
synonym: "Clemizolpenicillin" EXACT [ChemIDplus:]
synonym: "Clemizole penicillin" EXACT [ChemIDplus:]
synonym: "clemizole penicillin" EXACT INN [ChemIDplus:]
synonym: "clemizolum penicillinum" EXACT INN [ChemIDplus:]
synonym: "clemizol-penicilina" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H21ClN3.C16H17N2O4S/h22H;17H/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKPMEGXMKPQRTN-ITYLWSRKDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07712 "KEGG DRUG"
xref: Beilstein:3895335 "Beilstein Registry Number"
xref: ChemIDplus:6011-39-8 "CAS Registry Number"
is_a: CHEBI:52147
relationship: has_part CHEBI:51354
relationship: has_role CHEBI:37955

[Term]
id: CHEBI:52150
name: benethamine salt
synonym: "benethamine salts" EXACT [ChEBI:]
is_a: CHEBI:24868
relationship: has_part CHEBI:52149

[Term]
id: CHEBI:52151
name: benzylpenicillin benethamine
def: "A benethamine salt that has formula C31H35N3O4S." []
synonym: "benethamine penicillin" EXACT INN [ChemIDplus:]
synonym: "benethaminum penicillinum" EXACT INN [ChemIDplus:]
synonym: "penicillin G benethamine" EXACT [ChEBI:]
synonym: "N-benzyl-2-phenylethanaminium 2,2-dimethyl-6beta-(phenylacetamido)penam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benethamine penicillin" EXACT [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" EXACT [IUPAC:]
synonym: "penicilina-benetamina" EXACT [ChemIDplus:]
synonym: "benethamine penicilline" EXACT INN [ChemIDplus:]
synonym: "benethamine penicillin G" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H17N2O4S.C15H18N/h17H;16H/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAQPGQYDZJZOIN-LFKZAYJTDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:751-84-8 "CAS Registry Number"
xref: Beilstein:3883298 "Beilstein Registry Number"
xref: Patent:GB732559 "Patent"
is_a: CHEBI:52150
relationship: has_part CHEBI:51354

[Term]
id: CHEBI:52161
name: procaine(1+) salt
is_a: CHEBI:24868
relationship: has_part CHEBI:52160

[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" EXACT [ChemIDplus:]
synonym: "Penicillin procaine (anhydrous)" EXACT [ChemIDplus:]
synonym: "Penicillin G procaine" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H17N2O4S.C13H20N2O2.H/h17H;;/q-1;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHRVRSCEWKLAHX-HCBYZDLWDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54-35-3 "CAS Registry Number"
xref: Patent:US2515898 "Patent"
is_a: CHEBI:52161
relationship: has_part CHEBI:51354

[Term]
id: CHEBI:52174
name: hydrabamine salt
synonym: "hydrabamine salts" EXACT [ChEBI:]
is_a: CHEBI:24868
relationship: has_part CHEBI:52171

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H66N2.2C16H17N2O5S/h43-44H;2*17H/q+2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJXFBPWHGGIUAV-XAPPAJIGDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6591-72-6 "CAS Registry Number"
is_a: CHEBI:52174
relationship: has_part CHEBI:51355

[Term]
id: CHEBI:52294
name: thionine acetate
alt_id: CHEBI:116096
def: "An organic salt that has formula C14H13N3O2S." []
synonym: "3,7-diaminophenothiazin-5-ium acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioninacetat" EXACT [ChEBI:]
synonym: "thionin acetate" EXACT [ChEBI:]
synonym: "C14H13N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CC([O-])=O.Nc1ccc2nc3ccc(N)cc3[s+]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H10N3S.C2H3O2/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWXBIRAFHWASMS-CHZCTXFJCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4345073 "Beilstein Registry Number"
is_a: CHEBI:24868
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52926

[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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h73,77-87H,72,74-75H2;3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFEFLCOCAHJBEA-VSMDNYHMDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25676
relationship: has_part CHEBI:59224
relationship: has_role CHEBI:59229
is_a: CHEBI:59230
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:35479
name: alkali metal salt
synonym: "alkali metal salts" EXACT [ChEBI:]
is_a: CHEBI:33296
is_a: CHEBI:24866

[Term]
id: CHEBI:35478
name: lithium salt
synonym: "lithium salts" EXACT [ChEBI:]
synonym: "Lithiumsalze" EXACT [ChEBI:]
synonym: "Lithiumsalz" EXACT [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: "carbonic acid, dilithium salt" EXACT [ChemIDplus:]
synonym: "dilithium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li2CO3" EXACT [IUPAC:]
synonym: "Lithium carbonate" EXACT [KEGG COMPOUND:]
synonym: "dilithium carbonate" EXACT [NIST Chemistry WebBook:]
synonym: "CO3.2Li" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CLi2O3" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[O-]C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2/fCO3.2Li/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGZVUEUWXADBQD-ULZPQPGECS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3999191 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:554-13-2 "CAS Registry Number"
xref: Gmelin:23965 "Gmelin Registry Number"
xref: KEGG COMPOUND:C07964 "KEGG COMPOUND"
xref: Gmelin:1123452 "Gmelin Registry Number"
xref: ChemIDplus:554-13-2 "CAS Registry Number"
xref: KEGG COMPOUND:554-13-2 "CAS Registry Number"
relationship: has_role CHEBI:35477
is_a: CHEBI:35478
is_a: CHEBI:46721

[Term]
id: CHEBI:30142
name: lithium tetrahydroaluminate
def: "A lithium salt that has formula AlH4Li." []
synonym: "lithium tetrahydroaluminate" EXACT [NIST Chemistry WebBook:]
synonym: "Li[AlH4]" EXACT [ChEBI:]
synonym: "lithium tetrahydridoaluminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lithium tetrahydroaluminate(1-)" EXACT [NIST Chemistry WebBook:]
synonym: "lithium aluminohydride" EXACT [NIST Chemistry WebBook:]
synonym: "lithium aluminum hydride" EXACT [ChemIDplus:]
synonym: "AlH4Li" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[H][Al-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.Li.4H/q-1;+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCZDCIYGECBNKL-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16853-85-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:16853-85-3 "CAS Registry Number"
xref: Gmelin:13167 "Gmelin Registry Number"
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]" EXACT [MolBase:]
synonym: "trilithium nitride" EXACT [ChemIDplus:]
synonym: "Li3N" EXACT [IUPAC:]
synonym: "Li3N" RELATED FORMULA [ChEBI:]
synonym: "[Li]N([Li])[Li]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Li.N" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDBFBDSKYCUNPW-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:1156 "Gmelin Registry Number"
xref: ChemIDplus:26134-62-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:26134-62-3 "CAS Registry Number"
xref: MolBase:963 "MolBase"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H11N2O11S2.3Li/q-3;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGTRJJRCUQAQLU-IGUNVNFYCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
is_a: CHEBI:38835
is_a: CHEBI:35478
relationship: has_functional_parent CHEBI:42492
relationship: has_part CHEBI:52790

[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
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H12N2O11S2.2Li/h24H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYQZGOKWZWMNPJ-WHAAVZAACJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52661
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52953

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H12N2O11S2.2Li/h24H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLDZEZAAVSPZBP-WHAAVZAACM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52661
relationship: has_part CHEBI:52954

[Term]
id: CHEBI:36364
name: alkaline earth salt
synonym: "alkaline earth salts" EXACT [ChEBI:]
is_a: CHEBI:33299
is_a: CHEBI:24866

[Term]
id: CHEBI:33975
name: magnesium salt
synonym: "magnesium salts" EXACT [ChEBI:]
is_a: CHEBI:25108
is_a: CHEBI:36364

[Term]
id: CHEBI:32599
name: magnesium sulfate
def: "A magnesium salt that has formula MgO4S." []
synonym: "MgSO4" EXACT [IUPAC:]
synonym: "Magnesiumsulfat" EXACT [ChEBI:]
synonym: "Magnesium sulfate (1:1)" EXACT [ChemIDplus:]
synonym: "magnesium sulphate" EXACT [NIST Chemistry WebBook:]
synonym: "magnesium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium sulfate anhydrous" EXACT [ChemIDplus:]
synonym: "magnesium(II) sulfate" EXACT [NIST Chemistry WebBook:]
synonym: "MgO4S" RELATED FORMULA [ChEBI:]
synonym: "[Mg++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fMg.O4S/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSNNHWWHGAXBCP-QFTQQKCJCF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00653 "DrugBank"
xref: NIST Chemistry WebBook:7487-88-9 "CAS Registry Number"
xref: ChemIDplus:7487-88-9 "CAS Registry Number"
is_a: CHEBI:33975
relationship: has_role CHEBI:35623
relationship: has_role CHEBI:35554
relationship: has_role CHEBI:38215

[Term]
id: CHEBI:31795
name: magnesium sulfate heptahydrate
def: "A magnesium salt that has formula H14MgO11S." []
synonym: "magnesium sulphate heptahydrate" EXACT [ChEBI:]
synonym: "MgSO4.7H2O" EXACT [IUPAC:]
synonym: "magnesium sulfate heptahydrate" EXACT [ChemIDplus:]
synonym: "magnesium sulfate--water (1/7)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Magnesium sulfate (1:1) heptahydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2/fMg.O4S.7H2O/qm;-2;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRUGWIBCXHJTDG-QMFXNGBRCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10034-99-8 "CAS Registry Number"
xref: DrugBank:DB00653 "DrugBank"
xref: KEGG DRUG:D01108 "KEGG DRUG"
xref: KEGG COMPOUND:10034-99-8 "CAS Registry Number"
is_a: CHEBI:33975
is_a: CHEBI:35505
relationship: has_role CHEBI:50503
relationship: has_part CHEBI:32599

[Term]
id: CHEBI:9254
name: magnesium distearate
def: "A magnesium salt that has formula C36H70MgO4." []
synonym: "magnesium octadecanoate" EXACT [ChemIDplus:]
synonym: "Magnesium stearate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C18H36O2.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/f2C18H35O2.Mg/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQKMJHAJHXVSDF-GQDBLDDYCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:777020 "Gmelin Registry Number"
xref: Beilstein:3919702 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13966 "KEGG COMPOUND"
xref: KEGG COMPOUND:557-04-0 "CAS Registry Number"
xref: ChemIDplus:557-04-0 "CAS Registry Number"
is_a: CHEBI:33975

[Term]
id: CHEBI:31793
name: magnesium carbonate
def: "A carbonate salt that has formula CO3.Mg." []
synonym: "Magnesiumkarbonat" EXACT [ChEBI:]
synonym: "Magnesium carbonate" EXACT [KEGG COMPOUND:]
synonym: "magnesium carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MgCO3" EXACT [IUPAC:]
synonym: "Magnesium carbonate anhydrous" EXACT [KEGG COMPOUND:]
synonym: "CO3.Mg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CMgO3" RELATED FORMULA [ChEBI:]
synonym: "[Mg++].[O-]C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/fCO3.Mg/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLNQQNXFFQJAID-OLAXZOSHCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:546-93-0 "CAS Registry Number"
xref: KEGG COMPOUND:546-93-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:546-93-0 "CAS Registry Number"
xref: KEGG COMPOUND:C12893 "KEGG COMPOUND"
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" EXACT BRAND_NAME [DrugBank:]
synonym: "Esopral" EXACT BRAND_NAME [DrugBank:]
synonym: "Axagon" EXACT 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)Cc3ncc(C)c(OC)c3C.COc4ccc5[n-]c(nc5c4)S(=O)Cc6ncc(C)c(OC)c6C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C17H18N3O3S.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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWORUUGOSLYAGD-WLHYKHABBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:161973-10-0 "CAS Registry Number"
relationship: has_role CHEBI:49200
relationship: has_part CHEBI:50275
relationship: has_role CHEBI:49201
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;;;;;;;;/fC16H10N2O7S2.Mg.8H2O/q-2;m;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKXPDWQVFOKKOH-XLCDFGDQDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:7244995 "Beilstein Registry Number"
is_a: CHEBI:33975
relationship: has_role CHEBI:51217
is_a: CHEBI:37533
relationship: has_part CHEBI:52967

[Term]
id: CHEBI:35156
name: calcium salt
synonym: "calcium salts" EXACT [ChEBI:]
synonym: "Kalziumsalze" EXACT [ChEBI:]
synonym: "Kalziumsalz" EXACT [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" EXACT [ChEBI:]
synonym: "carbonic acid calcium salt (1:1)" EXACT [ChemIDplus:]
synonym: "Kalziumkarbonat" EXACT [ChEBI:]
synonym: "kohlensaurer Kalk" EXACT [ChEBI:]
synonym: "carbonato de calcio" EXACT [ChEBI:]
synonym: "carbonate de calcium" EXACT [ChEBI:]
synonym: "calcium carbonate (1:1)" EXACT [ChemIDplus:]
synonym: "calcium trioxidocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Calcium carbonate" EXACT [KEGG COMPOUND:]
synonym: "CaCO3" EXACT [IUPAC:]
synonym: "CO3.Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCaO3" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[O-]C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2/fCO3.Ca/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTYYLEPIZMXCLO-USFYIGHICS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08129 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:471-34-1 "CAS Registry Number"
xref: KEGG COMPOUND:471-34-1 "CAS Registry Number"
xref: ChemIDplus:471-34-1 "CAS Registry Number"
is_a: CHEBI:35156
is_a: CHEBI:46721

[Term]
id: CHEBI:46719
name: calcite
synonym: "Kalzit" EXACT [ChEBI:]
synonym: "Calcit" EXACT [ChEBI:]
synonym: "calcite" EXACT [ChEBI:]
synonym: "calcita" EXACT [ChEBI:]
synonym: "CCaO3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:13397-26-7 "CAS Registry Number"
is_a: CHEBI:3311
is_a: CHEBI:46720

[Term]
id: CHEBI:52239
name: aragonite
synonym: "Aragonit" EXACT [ChEBI:]
synonym: "aragonite" EXACT [ChEBI:]
synonym: "aragonita" EXACT [ChEBI:]
synonym: "aragonito" EXACT [ChEBI:]
synonym: "CCaO3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:14791-73-2 "CAS Registry Number"
is_a: CHEBI:3311
is_a: CHEBI:46720

[Term]
id: CHEBI:52241
name: vaterite
synonym: "Vaterit" EXACT [ChEBI:]
synonym: "vaterite" EXACT [ChEBI:]
synonym: "mu-calcium carbonate" EXACT [ChEBI:]
synonym: "mu-CaCO3" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "CaBr2" EXACT [IUPAC:]
synonym: "calcium dibromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kalziumbromid" EXACT [ChEBI:]
synonym: "Br2Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ca++].[Br-].[Br-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2BrH.Ca/h2*1H;/q;;+2/p-2/f2Br.Ca/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGEFECGEFUFIQW-CDCHBQNHCJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7789-41-5 "CAS Registry Number"
xref: KEGG COMPOUND:7789-41-5 "CAS Registry Number"
xref: KEGG COMPOUND:C13189 "KEGG COMPOUND"
xref: ChemIDplus:7789-41-5 "CAS Registry Number"
is_a: CHEBI:35156

[Term]
id: CHEBI:35433
name: calcium bis(dihydrogenphosphate)
alt_id: CHEBI:32597
alt_id: CHEBI:34855
def: "A calcium salt that has formula CaH4O8P2." []
synonym: "calcium bis(dihydrogenphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoric acid, calcium salt (2:1)" EXACT [ChemIDplus:]
synonym: "monocalcium phosphate, monobasic" EXACT [ChemIDplus:]
synonym: "Ca(H2PO4)2" EXACT [IUPAC:]
synonym: "calcium superphosphate" EXACT [ChemIDplus:]
synonym: "primary calcium phosphate" EXACT [ChemIDplus:]
synonym: "acid calcium phosphate" EXACT [ChemIDplus:]
synonym: "monocalcium orthophosphate" EXACT [ChemIDplus:]
synonym: "calcium bis(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "calcium dihydrogen orthophosphate" EXACT [ChemIDplus:]
synonym: "Calcium biphosphate" EXACT [KEGG COMPOUND:]
synonym: "Monocalcium phosphate" EXACT [KEGG COMPOUND:]
synonym: "Monobasic calcium phosphate" EXACT [KEGG COMPOUND:]
synonym: "CaH4O8P2" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].OP(O)([O-])=O.OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2/fCa.2H2O4P/h;2*1-2H/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYRMJZQKEFZXMX-NPNQEWMWCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7758-23-8 "CAS Registry Number"
xref: KEGG COMPOUND:7758-23-8 "CAS Registry Number"
xref: KEGG COMPOUND:C13556 "KEGG COMPOUND"
is_a: CHEBI:35156

[Term]
id: CHEBI:32598
name: calcium diphosphate
def: "A calcium salt that has formula Ca2O7P2." []
synonym: "calcium diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ca2P2O7" EXACT [IUPAC:]
synonym: "calcium pyrophosphate" EXACT [ChEBI:]
synonym: "diphosphoric acid, calcium salt (2:1)" EXACT [ChemIDplus:]
synonym: "Ca2O7P2" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4/f2Ca.O7P2/q2m;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUNWLZAGQLJVLR-LSERRVPTCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35405-51-7 "CAS Registry Number"
is_a: CHEBI:35156

[Term]
id: CHEBI:32596
name: calcium hydrogenphosphate
def: "A calcium salt that has formula CaHO4P." []
synonym: "monocalcium acid phosphate" EXACT [ChemIDplus:]
synonym: "calcium hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CaHPO4" EXACT [IUPAC:]
synonym: "calcium hydrogen phosphate" EXACT [ChemIDplus:]
synonym: "dibasic calcium phosphate" EXACT [ChemIDplus:]
synonym: "secondary calcium phosphate" EXACT [ChemIDplus:]
synonym: "phosphoric acid, calcium salt (1:1)" EXACT [ChemIDplus:]
synonym: "calcium phosphate dibasic anhydrous" EXACT [ChemIDplus:]
synonym: "CaHO4P" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[H]OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+2;/p-2/fCa.HO4P/h;1H/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUFJGUQYACFECW-CQFNCNSYCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7757-93-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Dibasic calcium phosphate" EXACT [KEGG COMPOUND:]
synonym: "calcium monohydrogen phosphate dihydrate" EXACT [ChemIDplus:]
synonym: "phosphoric acid, calcium salt (1:1), dihydrate" EXACT [ChemIDplus:]
synonym: "Dibasic calcium phosphate dihydrate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2/fCa.HO4P.2H2O/h;1H;;/qm;-2;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAAHAAMILDNBPS-YZXOFFNECX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7789-77-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08135 "KEGG COMPOUND"
xref: ChemIDplus:7789-77-7 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "calcium sulphate" EXACT [ChEBI:]
synonym: "Calcium sulfate" EXACT [KEGG COMPOUND:]
synonym: "CaSO4" EXACT [IUPAC:]
synonym: "calcium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium sulfate, anhydrous" EXACT [NIST Chemistry WebBook:]
synonym: "Kalziumsulfat" EXACT [ChEBI:]
synonym: "CaO4S" RELATED FORMULA [ChEBI:]
synonym: "O4S.Ca" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ca++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCa.O4S/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSGAYBCDTDRGGQ-JDJVHDTFCO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7778-18-9 "CAS Registry Number"
xref: KEGG COMPOUND:7778-18-9 "CAS Registry Number"
xref: ChemIDplus:7778-18-9 "CAS Registry Number"
xref: KEGG COMPOUND:C13194 "KEGG COMPOUND"
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: "sulfuric acid, calcium(2+) salt, dihydrate" EXACT [ChemIDplus:]
synonym: "calcium(II) sulfate, dihydrate (1:1:2)" EXACT [ChemIDplus:]
synonym: "calcium sulfate--water (1/2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric acid, calcium salt (1:1), dihydrate" EXACT [ChemIDplus:]
synonym: "CaSO4.2H2O" EXACT [IUPAC:]
synonym: "CaH4O6S" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[H]O[H].[H]O[H].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.H2O4S.2H2O/c;1-5(2,3)4;;/h;(H2,1,2,3,4);2*1H2/q+2;;;/p-2/fCa.O4S.2H2O/qm;-2;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PASHVRUKOFIRIK-XDIOFDCCCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:7487 "Gmelin Registry Number"
xref: ChemIDplus:10101-41-4 "CAS Registry Number"
is_a: CHEBI:35156
is_a: CHEBI:35505
relationship: has_part CHEBI:31346

[Term]
id: CHEBI:48838
name: gypsum
synonym: "aljez" EXACT [ChEBI:]
synonym: "gypsum" EXACT [ChemIDplus:]
synonym: "gypsite" EXACT [ChemIDplus:]
synonym: "yeso" EXACT [ChEBI:]
synonym: "gypse" EXACT [ChEBI:]
synonym: "Gips" EXACT [ChemIDplus:]
synonym: "CaH4O6S" RELATED FORMULA [ChEBI:]
xref: Gmelin:1279356 "Gmelin Registry Number"
xref: ChemIDplus:13397-24-5 "CAS Registry Number"
xref: Gmelin:830889 "Gmelin Registry Number"
xref: Gmelin:1419737 "Gmelin Registry Number"
xref: Gmelin:17420 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "gypsum hemihydrate" EXACT [ChemIDplus:]
synonym: "calcium sulphate hemihydrate" EXACT [ChEBI:]
synonym: "2CaSO4.H2O" EXACT [IUPAC:]
synonym: "plaster of Paris" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Ca.2H2O4S.H2O/c;;2*1-5(2,3)4;/h;;2*(H2,1,2,3,4);1H2/q2*+2;;;/p-4/f2Ca.2O4S.H2O/q2m;2*-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOMBKNNSYQHRCA-OGDYXPHJCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26499-65-0 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "Calcigenol Simple" EXACT [ChemIDplus:]
synonym: "calcium phosphate" EXACT [ChemIDplus:]
synonym: "tribasic calcium phosphate" EXACT [ChemIDplus:]
synonym: "Calcium phosphate tribasic" EXACT [KEGG COMPOUND:]
synonym: "tricalcium orthophosphate" EXACT [ChemIDplus:]
synonym: "tricalcium diphosphate" EXACT [ChemIDplus:]
synonym: "Ca3(PO4)2" EXACT [IUPAC:]
synonym: "tertiary calcium phosphate" EXACT [ChemIDplus:]
synonym: "Synthos" EXACT [KEGG COMPOUND:]
synonym: "calcium orthophosphate" EXACT [ChemIDplus:]
synonym: "Ca3O8P2" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6/f3Ca.2O4P/q3m;2*-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QORWJWZARLRLPR-OSRJKTIBCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08136 "KEGG COMPOUND"
xref: ChemIDplus:7758-87-4 "CAS Registry Number"
xref: KEGG COMPOUND:7758-87-4 "CAS Registry Number"
is_a: CHEBI:35156

[Term]
id: CHEBI:35437
name: calcium difluoride
def: "A calcium salt that has formula CaF2." []
synonym: "fluorite" RELATED [NIST Chemistry WebBook:]
synonym: "CaF2" EXACT [IUPAC:]
synonym: "Kalziumfluorid" EXACT [ChEBI:]
synonym: "calcium difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium fluoride" EXACT [ChemIDplus:]
synonym: "Kalziumdifluorid" EXACT [ChEBI:]
synonym: "CaF2" RELATED FORMULA [ChEBI:]
synonym: "[F-].[F-].[Ca++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.2FH/h;2*1H/q+2;;/p-2/fCa.2F/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUKWITHWXAAZEY-ZJUWWPKJCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7789-75-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:7789-75-5 "CAS Registry Number"
xref: Gmelin:18380 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "calcium diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium ethanoate" EXACT [ChEBI:]
synonym: "Ca(OAc)2" EXACT [ChEBI:]
synonym: "acetate of lime" EXACT [ChemIDplus:]
synonym: "lime pyrolignite" EXACT [ChemIDplus:]
synonym: "lime acetate" EXACT [ChemIDplus:]
synonym: "gray acetate of lime" EXACT [ChemIDplus:]
synonym: "calcium(II) acetate" EXACT [ChEBI:]
synonym: "C4H6CaO4" RELATED FORMULA [ChEBI:]
synonym: "[Ca++].CC([O-])=O.CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Ca/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSGNNIFQASZAOI-BGXWZCFKCS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00931 "KEGG DRUG"
xref: Gmelin:22320 "Gmelin Registry Number"
xref: KEGG DRUG:62-54-4 "CAS Registry Number"
xref: DrugBank:DB00258 "DrugBank"
xref: Beilstein:3692527 "Beilstein Registry Number"
xref: ChemIDplus:62-54-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:62-54-4 "CAS Registry Number"
is_a: CHEBI:35156
relationship: has_part CHEBI:30089

[Term]
id: CHEBI:59199
name: calcium acetate monohydrate
def: "The monohydrate of calcium acetate." []
synonym: "calcium diacetate monohydrate" EXACT [ChEBI:]
synonym: "calcium acetate--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcium acetate" RELATED [KEGG DRUG:]
synonym: "calcium acetate hydrate (1:2:1)" EXACT [IUPAC:]
synonym: "Ca(OAc)2.H2O" EXACT [ChEBI:]
synonym: "C4H8CaO5" RELATED FORMULA [ChEBI:]
synonym: "O.[Ca++].CC([O-])=O.CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2/f2C2H3O2.Ca.H2O/q2*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQKKWWCELHKGKB-CGSMYOIBCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5743-26-0 "CAS Registry Number"
xref: KEGG DRUG:D02257 "KEGG DRUG"
xref: DrugBank:DB00258 "DrugBank"
xref: Gmelin:44753 "Gmelin Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:3310
relationship: has_role CHEBI:38161

[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)" EXACT [ChemIDplus:]
synonym: "glucoheptonato calcico" EXACT INN [ChemIDplus:]
synonym: "calcium bis[(2xi)-D-glycero-D-gulo-heptonate]" EXACT [ChEBI:]
synonym: "calcium bis[(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate]" EXACT [IUPAC:]
synonym: "calcii glucoheptonas" EXACT INN [ChemIDplus:]
synonym: "calcium bis[(2xi)-D-glycero-D-ido-heptonate]" EXACT [ChEBI:]
synonym: "calcium (2xi)-D-gluco-heptonate" EXACT [ChEBI:]
synonym: "calcium glucoheptonate" RELATED INN [KEGG DRUG:]
synonym: "calcium (2xi)-D-gluco-heptonate (1:2)" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucoheptonate de calcium" EXACT INN [ChemIDplus:]
synonym: "calcium gluceptate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C7H14O8.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/f2C7H13O8.Ca/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FATUQANACHZLRT-NQHXVGKMDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29039-00-7 "CAS Registry Number"
xref: DrugBank:DB00326 "DrugBank"
xref: KEGG DRUG:D00934 "KEGG DRUG"
is_a: CHEBI:35156
relationship: has_part CHEBI:59200

[Term]
id: CHEBI:36384
name: strontium salt
synonym: "Strontiumsalze" EXACT [ChEBI:]
synonym: "Strontiumsalz" EXACT [ChEBI:]
synonym: "strontium salts" EXACT [ChEBI:]
is_a: CHEBI:36364
is_a: CHEBI:37131

[Term]
id: CHEBI:24839
name: inorganic salt
synonym: "anorganisches Salz" EXACT [ChEBI:]
synonym: "inorganic salts" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:24866
relationship: has_part CHEBI:51518

[Term]
id: CHEBI:51530
name: perhalometallate salt
def: "A salt where the anion is a perhalometallate anion." []
synonym: "perhalometallate salts" EXACT [ChEBI:]
is_a: CHEBI:51529
relationship: has_part CHEBI:51519

[Term]
id: CHEBI:51531
name: perfluorometallate salt
def: "A salt where the anion is a perfluorometallate anion." []
synonym: "perfluorometallate salts" EXACT [ChEBI:]
is_a: CHEBI:51530
is_a: CHEBI:51532
relationship: has_part CHEBI:51528

[Term]
id: CHEBI:51534
name: perchlorometallate salt
def: "A salt where the anion is a perchlorometallate anion." []
synonym: "perchlorometallate salts" EXACT [ChEBI:]
is_a: CHEBI:51533
is_a: CHEBI:51530
relationship: has_part CHEBI:51521

[Term]
id: CHEBI:51563
name: caesium tetrachloroaurate
def: "A perchlorometallate salt that has formula AuCl4Cs." []
synonym: "caesium tetrachloroaurate(III)" EXACT [IUPAC:]
synonym: "cesium tetrachloroaurate(III)" EXACT [ChemIDplus:]
synonym: "caesium tetrachloroaurate(1-)" EXACT [IUPAC:]
synonym: "Cs[AuCl4]" EXACT [IUPAC:]
synonym: "cesium tetrachloroaurate" EXACT [ChemIDplus:]
synonym: "caesium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4ClH.Cs/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.Cs/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZYTXYUDKPBRLK-RTLZNIAKCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13682-60-5 "CAS Registry Number"
xref: Gmelin:86136 "Gmelin Registry Number"
is_a: CHEBI:51534
relationship: has_part CHEBI:30056

[Term]
id: CHEBI:51564
name: potassium tetrachloroaurate
def: "A perchlorometallate salt that has formula AuCl4K." []
synonym: "potassium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetrachloroaurate(1-)" EXACT [IUPAC:]
synonym: "potassium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium tetrachloroaurate(III)" EXACT [ChemIDplus:]
synonym: "K[AuCl4]" EXACT [IUPAC:]
synonym: "AuCl4K" RELATED FORMULA [ChEBI:]
synonym: "[K+].Cl[Au-](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4ClH.K/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.K/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMONCQYBAMKVQQ-BKDGLDLVCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13682-61-6 "CAS Registry Number"
xref: Gmelin:17551 "Gmelin Registry Number"
is_a: CHEBI:51534
relationship: has_part CHEBI:30056

[Term]
id: CHEBI:51565
name: sodium tetrachloroaurate
alt_id: CHEBI:408919
def: "A perchlorometallate salt that has formula AuCl4Na." []
synonym: "sodium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold sodium chloride" EXACT [ChemIDplus:]
synonym: "sodium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetrachloroaurate(1-)" EXACT [ChemIDplus:]
synonym: "tetrachloroaurate(1-) sodium" EXACT [ChemIDplus:]
synonym: "gold chloride sodium" EXACT [ChemIDplus:]
synonym: "sodium tetrachloroaurate(III)" EXACT [ChemIDplus:]
synonym: "sodium chloroaurate" EXACT [ChemIDplus:]
synonym: "sodium gold chloride" EXACT [ChemIDplus:]
synonym: "tetrachloroauric(3+) acid, sodium salt" EXACT [ChemIDplus:]
synonym: "hydrochloroauric acid, sodium salt" EXACT [ChemIDplus:]
synonym: "Na[AuCl4]" EXACT [IUPAC:]
synonym: "natrium tetrachloroauratum" EXACT [ChemIDplus:]
synonym: "sodium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium gold(III) chloride" EXACT [ChemIDplus:]
synonym: "AuCl4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Cl[Au-](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4ClH.Na/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.Na/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXPWAPCEBHEFOV-DLTLOZIQCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15189-51-2 "CAS Registry Number"
xref: Gmelin:41458 "Gmelin Registry Number"
is_a: CHEBI:51534
relationship: has_part CHEBI:30056

[Term]
id: CHEBI:51566
name: rubidium tetrachloroaurate
def: "A perchlorometallate salt that has formula AuCl4Rb." []
synonym: "rubidium tetrachloroaurate(III)" EXACT [ChemIDplus:]
synonym: "rubidium tetrachloridoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium tetrachloroaurate(1-)" EXACT [IUPAC:]
synonym: "rubidium tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb[AuCl4]" EXACT [IUPAC:]
synonym: "rubidium tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuCl4Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb+].Cl[Au-](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4ClH.Rb/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Cl.Rb/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEVLWAWMCRMDAH-VCNPXFSRCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13682-62-7 "CAS Registry Number"
xref: Gmelin:133247 "Gmelin Registry Number"
is_a: CHEBI:51534
relationship: has_part CHEBI:30056

[Term]
id: CHEBI:51538
name: perbromometallate salt
def: "A salt where the anion is a perbromometallate anion." []
synonym: "perbromometallate salts" EXACT [ChEBI:]
is_a: CHEBI:51537
is_a: CHEBI:51530
relationship: has_part CHEBI:51524

[Term]
id: CHEBI:51556
name: dicaesium tetrabromochromate
def: "A perbromometallate salt that has formula Br4CrCs2." []
synonym: "Cs2[CrBr4]" EXACT [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)" EXACT [IUPAC:]
synonym: "caesium tetrabromochromate(2-)" EXACT [IUPAC:]
synonym: "Br4CrCs2" RELATED FORMULA [ChEBI:]
synonym: "[Cs+].[Cs+].Br[Cr--](Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4BrH.Cr.2Cs/h4*1H;;;/q;;;;+2;2*+1/p-4/f4Br.Cr.2Cs/h4*1h;;;/q4*-1;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPPITXVBQRLMBZ-OLVRFQGVCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:1010388 "Gmelin Registry Number"
is_a: CHEBI:51538
relationship: has_part CHEBI:33037

[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)" EXACT [ChemIDplus:]
synonym: "potassium tetrabromoaurate(1-)" EXACT [IUPAC:]
synonym: "potassium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "K[AuBr4]" EXACT [IUPAC:]
synonym: "AuBr4K" RELATED FORMULA [ChEBI:]
synonym: "[K+].Br[Au-](Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4BrH.K/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.K/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVZKACIZKAONNB-HULHWNQOCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14323-32-1 "CAS Registry Number"
xref: Gmelin:94574 "Gmelin Registry Number"
is_a: CHEBI:51538
relationship: has_part CHEBI:30329

[Term]
id: CHEBI:51558
name: sodium tetrabromoaurate
def: "A perbromometallate salt that has formula AuBr4Na." []
synonym: "sodium tetrabromoaurate(1-)" EXACT [IUPAC:]
synonym: "sodium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium gold bromide" EXACT [ChemIDplus:]
synonym: "Na[AuBr4]" EXACT [IUPAC:]
synonym: "sodium tetrabromoaurate(III)" EXACT [IUPAC:]
synonym: "AuBr4Na" RELATED FORMULA [ChEBI:]
synonym: "[Na+].Br[Au-](Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4BrH.Na/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.Na/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMPPMRNISYJZFW-BGLVQBTICG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52495-41-7 "CAS Registry Number"
xref: Gmelin:168091 "Gmelin Registry Number"
is_a: CHEBI:51538
relationship: has_part CHEBI:30329

[Term]
id: CHEBI:51559
name: caesium tetrabromoaurate
def: "A perbromometallate salt that has formula AuBr4Cs." []
synonym: "cesium tetrabromoaurate(III)" EXACT [ChemIDplus:]
synonym: "caesium tetrabromidoaurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "caesium tetrabromoaurate(III)" EXACT [IUPAC:]
synonym: "caesium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cesium tetrabromoaurate" EXACT [ChemIDplus:]
synonym: "caesium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cs[AuBr4]" EXACT [IUPAC:]
synonym: "caesium tetrabromoaurate(1-)" EXACT [IUPAC:]
synonym: "AuBr4Cs" RELATED FORMULA [ChEBI:]
synonym: "[Cs+].Br[Au-](Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4BrH.Cs/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.Cs/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSIMYPAZTSWWOY-CZYOMURHCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:167573 "Gmelin Registry Number"
xref: ChemIDplus:13682-59-2 "CAS Registry Number"
is_a: CHEBI:51538
relationship: has_part CHEBI:30329

[Term]
id: CHEBI:51561
name: rubidium tetrabromoaurate
def: "A perbromometallate salt that has formula AuBr4Rb." []
synonym: "rubidium tetrabromoaurate(III)" EXACT [IUPAC:]
synonym: "rubidium tetrabromidoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium tetrabromidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rb[AuBr4]" EXACT [IUPAC:]
synonym: "AuBr4Rb" RELATED FORMULA [ChEBI:]
synonym: "[Rb+].Br[Au-](Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4BrH.Rb/h;4*1H;/q+3;;;;;+1/p-4/fAu.4Br.Rb/h;4*1h;/qm;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVCFEWRDPGNGSB-GQNWTMFWCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13464-73-8 "CAS Registry Number"
xref: Gmelin:168500 "Gmelin Registry Number"
is_a: CHEBI:51538
relationship: has_part CHEBI:30329

[Term]
id: CHEBI:51536
name: periodometallate salt
def: "A salt where the anion is a periodometallate anion." []
synonym: "periodometallate salts" EXACT [ChEBI:]
is_a: CHEBI:51535
relationship: has_part CHEBI:51525
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)" EXACT [IUPAC:]
synonym: "potassium triiodidomercurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "potassium triiodomercurate(1-)" EXACT [IUPAC:]
synonym: "K[HgI3]" EXACT [IUPAC:]
synonym: "HgI3K" RELATED FORMULA [ChEBI:]
synonym: "[K+].I[Hg-](I)I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hg.3HI.K/h;3*1H;/q+2;;;;+1/p-3/fHg.3I.K/h;3*1h;/qm;3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFWHGZWRMXRJRV-BPWPXQGRCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:107673 "Gmelin Registry Number"
xref: ChemIDplus:22330-18-3 "CAS Registry Number"
is_a: CHEBI:51536
relationship: has_part CHEBI:36569

[Term]
id: CHEBI:51568
name: dipotassium tetraiodomercurate
def: "A periodometallate salt that has formula HgI4K2." []
synonym: "mercury potassium iodide" EXACT [ChemIDplus:]
synonym: "potassium iodomercurate" EXACT [ChemIDplus:]
synonym: "potassium tetraiodidomercurate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "K2[HgI4]" EXACT [IUPAC:]
synonym: "dipotassium tetraiodomercurate(2-)" EXACT [ChemIDplus:]
synonym: "mercuric potassium iodide" EXACT [ChemIDplus:]
synonym: "potassium tetraiodomercurate" EXACT [ChemIDplus:]
synonym: "potassium tetraiodomercurate(II)" EXACT [IUPAC:]
synonym: "Kaliumtetraiodomercurat(II)" EXACT [ChEBI:]
synonym: "reactivo de Nessler" EXACT [ChEBI:]
synonym: "potassium tetraiodidomercurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nessler's reagent" EXACT [ChEBI:]
synonym: "potassium mercuric iodide" EXACT [ChemIDplus:]
synonym: "mercury(II) potassium iodide" EXACT [ChemIDplus:]
synonym: "potassium tetraiodidomercurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Channing's solution" EXACT [ChemIDplus:]
synonym: "Nesslers Reagenz" EXACT [ChEBI:]
synonym: "HgI4K2" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].I[Hg--](I)(I)I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hg.4HI.2K/h;4*1H;;/q+2;;;;;2*+1/p-4/fHg.4I.2K/h;4*1h;;/qm;4*-1;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPCMAZHMYZRPID-QWWDILTICN" EXACT InChIKey [ChEBI:]
xref: Gmelin:37029 "Gmelin Registry Number"
xref: ChemIDplus:7783-33-7 "CAS Registry Number"
is_a: CHEBI:51536
relationship: has_part CHEBI:36576

[Term]
id: CHEBI:51532
name: fluorometallate salt
def: "A salt where the anion is an fluorometallate anion." []
synonym: "fluoridometallate salt" EXACT [ChEBI:]
synonym: "fluorometallate salts" EXACT [ChEBI:]
is_a: CHEBI:51529
relationship: has_part CHEBI:51527

[Term]
id: CHEBI:51533
name: chlorometallate salt
def: "A salt where the anion is a chlorometallate anion." []
synonym: "chlorometallate salts" EXACT [ChEBI:]
synonym: "chloridometallate salt" EXACT [ChEBI:]
is_a: CHEBI:51529
relationship: has_part CHEBI:51520

[Term]
id: CHEBI:51535
name: iodometallate salt
def: "A salt where the anion is an iodometallate anion." []
synonym: "iodidometallate salt" EXACT [ChEBI:]
synonym: "iodometallate salts" EXACT [ChEBI:]
is_a: CHEBI:51529
relationship: has_part CHEBI:51526

[Term]
id: CHEBI:51537
name: bromometallate salt
def: "A salt where the anion is an bromometallate anion." []
synonym: "bromometallate salts" EXACT [ChEBI:]
synonym: "bromidometallate salt" EXACT [ChEBI:]
is_a: CHEBI:51529
relationship: has_part CHEBI:51523

[Term]
id: CHEBI:33273
name: polyatomic anion
def: "An anion consisting of more than one atom." []
synonym: "polyatomic anions" EXACT [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" EXACT [ChEBI:]
synonym: "oxoanions" EXACT [ChEBI:]
synonym: "oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33273
is_a: CHEBI:25741

[Term]
id: CHEBI:29067
name: carboxylic acid anion
alt_id: CHEBI:58657
alt_id: CHEBI:23026
alt_id: CHEBI:13945
alt_id: CHEBI:13626
def: "Conjugate base of a carboxylic acid." []
synonym: "carboxylic acid anions" EXACT [ChEBI:]
synonym: "carboxylic anions" EXACT [ChEBI:]
synonym: "carboxylate" EXACT [UniProt:]
synonym: "CO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:35406
is_a: CHEBI:36586
relationship: is_conjugate_base_of CHEBI:33575

[Term]
id: CHEBI:33721
name: carbohydrate acid anion
synonym: "carbohydrate acid anions" EXACT [ChEBI:]
synonym: "carbohydrate acid anion" EXACT [ChEBI:]
is_a: CHEBI:23008
is_a: CHEBI:29067

[Term]
id: CHEBI:22289
name: aldaric acid anion
synonym: "aldarate" EXACT [ChEBI:]
synonym: "aldaric acid anions" EXACT [ChEBI:]
synonym: "aldarates" EXACT [ChEBI:]
is_a: CHEBI:33721

[Term]
id: CHEBI:24576
name: hexaric acid anion
synonym: "hexarates" EXACT [ChEBI:]
synonym: "hexaric acid anions" EXACT [ChEBI:]
synonym: "hexarate" EXACT [ChEBI:]
is_a: CHEBI:22289

[Term]
id: CHEBI:48870
name: idaric acid anion
alt_id: CHEBI:33877
alt_id: CHEBI:24764
synonym: "idaric acid anions" EXACT [ChEBI:]
synonym: "idarates" EXACT [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_enantiomer_of CHEBI:35387
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_enantiomer_of CHEBI:35386
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-XTVHNKLZDK" EXACT InChIKey [ChEBI:]
relationship: is_enantiomer_of CHEBI:21332
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-OXOXWFRYDP" EXACT InChIKey [ChEBI:]
relationship: is_enantiomer_of CHEBI:21040
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" EXACT [ChEBI:]
synonym: "mannarates" EXACT [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_enantiomer_of CHEBI:21358
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_enantiomer_of CHEBI:21048
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-MMMXMNFRDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37539
relationship: is_enantiomer_of CHEBI:37536
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-ZAOXFRNBDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37539
relationship: is_enantiomer_of CHEBI:37535
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" EXACT [ChEBI:]
synonym: "altraric acid anions" EXACT [ChEBI:]
synonym: "talarates" EXACT [ChEBI:]
synonym: "talarate" RELATED [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:35389
name: altrarate(1-)
synonym: "talarate(1-)" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8.H/q-2;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-KHLCVRMKDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21101
is_a: CHEBI:35389
relationship: is_enantiomer_of CHEBI:21397
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8.H/q-2;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-HONAZHIHDM" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21398
is_a: CHEBI:35389
relationship: is_enantiomer_of CHEBI:21100
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-CYSKWZSDDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:6571108 "Beilstein Registry Number"
is_a: CHEBI:37545
relationship: is_enantiomer_of CHEBI:37547
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" EXACT [ChEBI:]
synonym: "(2R,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-WCOOHBHJDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37545
relationship: is_enantiomer_of CHEBI:37546
relationship: is_conjugate_base_of CHEBI:21397

[Term]
id: CHEBI:48871
name: galactaric acid anion
alt_id: CHEBI:33799
alt_id: CHEBI:24136
synonym: "galactarate" RELATED [ChEBI:]
synonym: "galactaric acid anions" EXACT [ChEBI:]
synonym: "galactarates" EXACT [ChEBI:]
is_a: CHEBI:24576

[Term]
id: CHEBI:16537
name: galactarate(2-)
alt_id: CHEBI:20944
alt_id: CHEBI:14285
alt_id: CHEBI:24135
alt_id: CHEBI:12929
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-LIQMFTQLDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3909240 "Beilstein Registry Number"
xref: Gmelin:1065131 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H9O8/h11H/q-1/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-AZXQSKGWDX" EXACT 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" EXACT [ChEBI:]
synonym: "glucarates" EXACT [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-)
synonym: "hydrogen 3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:33801
relationship: is_conjugate_base_of CHEBI:16369
relationship: is_conjugate_acid_of CHEBI:42819

[Term]
id: CHEBI:30613
name: glucarate(2-)
alt_id: CHEBI:14311
alt_id: CHEBI:24256
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:42731
alt_id: CHEBI:20980
def: "A glucarate(2-) that has formula C6H8O8." []
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 [UniProt:]
synonym: "D-GLUCARATE" EXACT [MSDchem:]
synonym: "C6H8O8" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-PIUIEQOUDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3909239 "Beilstein Registry Number"
xref: Gmelin:407929 "Gmelin Registry Number"
xref: MSDchem:GKR "MSDchem"
xref: ChEBI:C00818 "KEGG COMPOUND"
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
synonym: "5-Dehydro-4-deoxy-D-glucarate" RELATED [KEGG COMPOUND:]
synonym: "5-dehydro-4-deoxy-D-glucarate" EXACT [UniProt:]
synonym: "3-deoxy-L-threo-hex-2-ulosarate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C(=O)C([O-])=O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6O7/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-KHZQJNMXDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00679 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30612
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" EXACT [ChEBI:]
synonym: "allaric acid anions" EXACT [ChEBI:]
synonym: "alarate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H8O8/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-YUSMVRCEDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48915
relationship: is_conjugate_base_of CHEBI:35383

[Term]
id: CHEBI:25895
name: pentaric acid anion
synonym: "pentarates" EXACT [ChEBI:]
synonym: "pentarate" EXACT [ChEBI:]
synonym: "pentaric acid anions" EXACT [ChEBI:]
is_a: CHEBI:22289

[Term]
id: CHEBI:48918
name: arabinaric acid anion
alt_id: CHEBI:33880
alt_id: CHEBI:22591
synonym: "arabinarate" RELATED [ChEBI:]
synonym: "arabinaric acid anions" EXACT [ChEBI:]
synonym: "arabinarates" EXACT [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
relationship: is_enantiomer_of CHEBI:21225
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
relationship: is_enantiomer_of CHEBI:20909
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6O7/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-LWZXQJLVDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37540
relationship: is_enantiomer_of CHEBI:37544
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" EXACT [ChEBI:]
synonym: "C5H6O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C([O-])=O)C([H])(O)[C@@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6O7/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-NMTOGMEBDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37540
relationship: is_enantiomer_of CHEBI:37543
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" EXACT [ChEBI:]
synonym: "ribaric acid anions" EXACT [ChEBI:]
synonym: "ribarate" EXACT [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" EXACT [ChEBI:]
synonym: "xylarates" EXACT [ChEBI:]
synonym: "xylarate" EXACT [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" EXACT [ChEBI:]
synonym: "tetraric acid anions" EXACT [ChEBI:]
synonym: "tetrarate" EXACT [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" EXACT [ChEBI:]
synonym: "2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(C(O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/fC4H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-ZVFUTBMVCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1876435 "Beilstein Registry Number"
is_a: CHEBI:35396
relationship: is_conjugate_base_of CHEBI:48929

[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" EXACT [ChEBI:]
synonym: "erythrarate" EXACT [ChEBI:]
synonym: "(2R,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3-dihydroxysuccinate" EXACT [ChEBI:]
synonym: "meso-tartrate" EXACT [UniProt:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC4H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-JCHJYRPADZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:326908 "Gmelin Registry Number"
xref: Beilstein:3906377 "Beilstein Registry Number"
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: "tartrate" RELATED [UniProt:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
xref: Beilstein:5740673 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:35397
is_a: CHEBI:30929

[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" EXACT [ChEBI:]
synonym: "D-threarate" EXACT [ChEBI:]
synonym: "(2S,3S)-2,3-dihydroxysuccinate" EXACT [ChEBI:]
synonym: "(-)-tartrate" EXACT [ChEBI:]
synonym: "(2S,3S)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S,S)-tartrate" EXACT [UniProt:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-MGMMCUOADE" EXACT InChIKey [ChEBI:]
xref: Gmelin:326909 "Gmelin Registry Number"
xref: Beilstein:5740672 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:35399
relationship: is_enantiomer_of CHEBI:30924
is_a: CHEBI:15193

[Term]
id: CHEBI:30924
name: L-tartrate(2-)
alt_id: CHEBI:11018
alt_id: CHEBI:10961
alt_id: CHEBI:18711
def: "A tartrate(2-) that has formula C4H4O6." []
synonym: "(2R,3R)-2,3-dihydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-Tartrate" EXACT [KEGG COMPOUND:]
synonym: "(+)-tartrate" EXACT [ChEBI:]
synonym: "L-threarate" EXACT [ChEBI:]
synonym: "(2R,3R)-2,3-dihydroxysuccinate" EXACT [ChEBI:]
synonym: "(2R,3R)-tartrate" EXACT [ChEBI:]
synonym: "C4H4O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@@H](O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-JWKXJCLODG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:87-69-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00898 "KEGG COMPOUND"
xref: Gmelin:305937 "Gmelin Registry Number"
xref: Beilstein:3906378 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:35398
relationship: is_enantiomer_of CHEBI:30927
is_a: CHEBI:15193

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/fC4H5O6/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-VBPLGAEPCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905887 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5O6/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-WZZQFJLJDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35397
relationship: is_conjugate_base_of CHEBI:15671
relationship: is_enantiomer_of CHEBI:35399
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5O6/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-OEPBJMMBDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:326915 "Gmelin Registry Number"
xref: Beilstein:3905888 "Beilstein Registry Number"
is_a: CHEBI:35397
relationship: is_conjugate_base_of CHEBI:15672
relationship: is_enantiomer_of CHEBI:35398
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC4H4O6.H/q-2;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-URENDMQADD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC4H5O6/h7H/q-1/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-XPITYDAUDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:326917 "Gmelin Registry Number"
is_a: CHEBI:35400
relationship: is_enantiomer_of CHEBI:48931

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC4H5O6/h7H/q-1/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-QHERRCKFDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:326916 "Gmelin Registry Number"
is_a: CHEBI:35400
relationship: is_enantiomer_of CHEBI:48930

[Term]
id: CHEBI:24961
name: ketoaldonate
synonym: "ketoaldonate" EXACT [ChEBI:]
synonym: "ketoaldonates" EXACT [ChEBI:]
is_a: CHEBI:33721

[Term]
id: CHEBI:16064
name: keto-3-deoxy-D-manno-octulosonate
alt_id: CHEBI:11787
alt_id: CHEBI:20005
alt_id: CHEBI:58643
alt_id: CHEBI:11789
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-deoxyoctulosonate" EXACT [ChEBI:]
synonym: "3-deoxy-D-manno-octulosonate" EXACT [UniProt:]
synonym: "C8H13O8" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H13O8/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYQCXUMVJGMDNG-VDMKHZIRDI" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01187 "KEGG COMPOUND"
is_a: CHEBI:24961
relationship: is_conjugate_base_of CHEBI:32817

[Term]
id: CHEBI:37448
name: 2-dehydro-3-deoxy-L-fuconate
alt_id: CHEBI:11556
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: "[H][C@@](C)(O)[C@@]([H])(O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-DEMVXXENDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24961
relationship: is_conjugate_base_of CHEBI:16950
is_a: CHEBI:33769
relationship: has_functional_parent CHEBI:21291

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-HYWLVVNADZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03342 "KEGG COMPOUND"
is_a: CHEBI:24961
is_a: CHEBI:33778
relationship: has_functional_parent CHEBI:24148

[Term]
id: CHEBI:16699
name: 2-dehydro-3-deoxy-D-arabinonate
alt_id: CHEBI:19524
alt_id: CHEBI:11553
alt_id: CHEBI:19531
alt_id: CHEBI:11545
alt_id: CHEBI:11554
alt_id: CHEBI:19525
alt_id: CHEBI:1054
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1/fC5H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-LTQUWRRCDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24961
is_a: CHEBI:33764
relationship: has_functional_parent CHEBI:16157
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m1/s1/fC5H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-XRDKVPFJDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24961
relationship: is_conjugate_base_of CHEBI:17647
relationship: has_functional_parent CHEBI:16501

[Term]
id: CHEBI:16669
name: 5-dehydro-2-deoxy-D-gluconate
alt_id: CHEBI:12115
alt_id: CHEBI:2047
alt_id: CHEBI:20560
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 [UniProt:]
synonym: "5-Dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCYNJPYWOSFBAT-NUAUQEPFDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03932 "KEGG COMPOUND"
is_a: CHEBI:24961
relationship: has_functional_parent CHEBI:18391

[Term]
id: CHEBI:28326
name: 2-dehydro-D-xylonate
alt_id: CHEBI:1069
alt_id: CHEBI:19542
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKOHBIIOWAKHMF-JTLALGEUDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6633130 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02928 "KEGG COMPOUND"
is_a: CHEBI:24961
is_a: CHEBI:27346
relationship: has_functional_parent CHEBI:17746

[Term]
id: CHEBI:25506
name: neuraminates
relationship: is_conjugate_base_of CHEBI:25508
is_a: CHEBI:24961

[Term]
id: CHEBI:21663
name: N-acylneuraminate
synonym: "N-acylneuraminate" EXACT [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 N-acetylneuraminate that has formula C11H18NO9." []
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: "N-acetylneuraminate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO9/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-XJRJFHAWDW" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,17,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQMNIXJSBCSNCI-UTDRIHGIDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06241 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35418
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" EXACT [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: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-acetyl-neuraminate" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H20NO10/h14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVBIMVQYUKOENY-CDUXVQTBDQ" EXACT InChIKey [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H20NO10/h14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUOKWMWKFGDUDQ-PQQMEATODO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04016 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H20NO10/h14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYWZBRWKDRMPAS-BBPWCMSMDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04017 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18163
is_a: CHEBI:21619
is_a: CHEBI:38711

[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" EXACT 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 anion" EXACT [ChEBI:]
synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol anions" EXACT [ChEBI:]
synonym: "C23H34NO17R2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H]1[C@@H](O)C[C@](C[C@H]1[C@H](O)[C@H](O)CO)(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" EXACT 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: "C50H85N3O26" 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" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "N-Glycolylneuraminate" EXACT [KEGG COMPOUND:]
synonym: "NeuNGc" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO10/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDJKUWYYUZCUJX-UWOFSIBTDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03410 "KEGG COMPOUND"
is_a: CHEBI:21663

[Term]
id: CHEBI:25505
name: neuraminate
def: "A neuraminate that has formula C9H16NO8." []
synonym: "5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16NO8" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C(=O)C([O-])=O)[C@]([H])(O)[C@@]([H])(N)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H16NO8/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQINXKOTJQCISL-RFHVGGGDDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25506
relationship: is_conjugate_base_of CHEBI:27851

[Term]
id: CHEBI:22651
name: ascorbate
relationship: has_role CHEBI:22586
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: "An ascorbate that has formula C6H7O6." []
synonym: "L-ascorbate(1-)" EXACT [ChEBI:]
synonym: "L-ascorbic acid, ion(1-)" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1[O-])[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O6/h9h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-NFLILUMWDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:299-36-5 "CAS Registry Number"
xref: Beilstein:3549814 "Beilstein Registry Number"
xref: Gmelin:506552 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00072 "KEGG COMPOUND"
is_a: CHEBI:22651
relationship: is_conjugate_base_of CHEBI:29073
relationship: has_role CHEBI:27314

[Term]
id: CHEBI:33549
name: uronate
alt_id: CHEBI:27250
alt_id: CHEBI:27251
synonym: "uronates" EXACT [ChEBI:]
synonym: "uronate" EXACT [ChEBI:]
is_a: CHEBI:33721

[Term]
id: CHEBI:24591
name: hexuronate
synonym: "hexuronate" EXACT [ChEBI:]
synonym: "hexuronates" EXACT [ChEBI:]
is_a: CHEBI:33549

[Term]
id: CHEBI:33900
name: tagaturonate
synonym: "tagaturonates" EXACT [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:21098
def: "Conjugate base of D-tagaturonic acid." []
synonym: "D-arabino-hex-5-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tagaturonate" EXACT [UniProt:]
synonym: "D-Tagaturonate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C([O-])=O)[C@]([H])(O)[C@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-VIPADJLEDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3907133 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00558 "KEGG COMPOUND"
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: "D-fructuronate" EXACT [UniProt:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24112
relationship: is_conjugate_base_of CHEBI:20937

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H16O13/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGSYEZFZPOZFNC-ZDTOEMQBDZ" EXACT 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

[Term]
id: CHEBI:12952
name: D-galacturonate
def: "A galacturonate that has formula C6H9O7." []
synonym: "D-galacturonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Galacturonate" EXACT [KEGG COMPOUND:]
synonym: "D-galacturonate" EXACT [UniProt:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-OMIQXINNDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00333 "KEGG COMPOUND"
is_a: CHEBI:24175
relationship: is_conjugate_base_of CHEBI:18024

[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:12975
alt_id: CHEBI:21013
synonym: "D-glucuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucuronate" EXACT [KEGG COMPOUND:]
synonym: "Glucuronate" EXACT [KEGG COMPOUND:]
synonym: "D-glucuronate" EXACT [UniProt:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
xref: ChEBI:C00191 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H21N2O17P2/h17H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNUWWHMCMPDGLG-VKLZTJGWDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06017 "KEGG COMPOUND"
is_a: CHEBI:33903
relationship: has_functional_parent CHEBI:15748
is_a: CHEBI:23557

[Term]
id: CHEBI:17856
name: glucuronoxylan 4-O-methyl-D-glucuronate
alt_id: CHEBI:5428
alt_id: CHEBI:14318
alt_id: CHEBI:24304
is_a: CHEBI:33903
relationship: has_functional_parent CHEBI:15748

[Term]
id: CHEBI:17707
name: glucuronoxylan D-glucuronate
alt_id: CHEBI:24305
alt_id: CHEBI:14319
alt_id: CHEBI:5429
is_a: CHEBI:33903
relationship: has_functional_parent CHEBI:15748

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H24N3O18P2/h18-19,30,32H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-YNLZSTTGDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04573 "KEGG COMPOUND"
is_a: CHEBI:33903
relationship: has_functional_parent CHEBI:15748
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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O10P/h12-13H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-XQWGMSOJDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05385 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15748
relationship: is_conjugate_base_of CHEBI:35145

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-NINMGFEIDY" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-PRHOORAQDN" EXACT 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:9815
alt_id: CHEBI:22107
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,24,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-HOVLDSKGDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02330 "KEGG COMPOUND"
is_a: CHEBI:24768
relationship: has_functional_parent CHEBI:47903

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:26190
alt_id: CHEBI:8308
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: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=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-RQGQKRSSDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02024 "KEGG COMPOUND"
is_a: CHEBI:33821
relationship: is_conjugate_base_of CHEBI:16224

[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:2049
def: "A hexuronate that has formula C6H7O6." []
synonym: "5-Dehydro-4-deoxy-D-glucuronate" EXACT [KEGG COMPOUND:]
synonym: "4-Deoxy-L-threo-5-hexosulose uronate" EXACT [KEGG COMPOUND:]
synonym: "4-deoxy-L-threo-hex-5-ulosuronate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMUGYKFHMJLTOU-WVMMGSNNDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04053 "KEGG COMPOUND"
is_a: CHEBI:24591
relationship: is_conjugate_base_of CHEBI:17782

[Term]
id: CHEBI:22299
name: aldonate
synonym: "aldonate" EXACT [ChEBI:]
synonym: "aldonates" EXACT [ChEBI:]
is_a: CHEBI:33721

[Term]
id: CHEBI:33760
name: hexonate
synonym: "aldohexonates" EXACT [ChEBI:]
synonym: "hexonate" EXACT [ChEBI:]
synonym: "hexonates" EXACT [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:20938
def: "A fuconate that has formula C6H11O6." []
synonym: "6-deoxy-D-galactonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fuconate" EXACT [UniProt:]
synonym: "C6H11O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-ZOCKQBSXDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01680 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-AUQGCYOTDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01720 "KEGG COMPOUND"
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:24152
alt_id: CHEBI:24153
synonym: "C6H12NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33778
relationship: has_functional_parent CHEBI:24148
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: "[H][C@](N)(C([O-])=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H12NO6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-LDSSZCBODS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4906126 "Beilstein Registry Number"
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: "D-galactonate" EXACT [UniProt:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-VXDGPNQXDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00880 "KEGG COMPOUND"
is_a: CHEBI:24148
relationship: is_conjugate_base_of CHEBI:16534
relationship: is_enantiomer_of CHEBI:53071

[Term]
id: CHEBI:28655
name: N-acetyl-D-galactosaminate
alt_id: CHEBI:7200
alt_id: CHEBI:21607
def: "A galactonate that has formula C8H12NO7." []
synonym: "N-Acetylgalactosaminate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H14NO7/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-BRFJLQPCDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03408 "KEGG COMPOUND"
is_a: CHEBI:33778
relationship: has_functional_parent CHEBI:12931
relationship: is_conjugate_base_of CHEBI:38440

[Term]
id: CHEBI:53071
name: L-galactonate
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-NNLMKJGWDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24148
relationship: is_conjugate_base_of CHEBI:37425
relationship: is_enantiomer_of CHEBI:12931

[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: "D-gluconate" EXACT [UniProt:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-SQQHNJBZDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3906521 "Beilstein Registry Number"
xref: Gmelin:83544 "Gmelin Registry Number"
xref: ChEBI:C00257 "KEGG COMPOUND"
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:11503
alt_id: CHEBI:12960
alt_id: CHEBI:19444
alt_id: CHEBI:20992
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: "[H][C@](N)(C([O-])=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H12NO6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-HSJUNKAKDB" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17784
relationship: has_functional_parent CHEBI:18391

[Term]
id: CHEBI:16808
name: 2-dehydro-D-gluconate
alt_id: CHEBI:58512
alt_id: CHEBI:11559
alt_id: CHEBI:1066
alt_id: CHEBI:19539
def: "Conjugate base of 2-dehydro-D-gluconic acid." []
synonym: "D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-D-gluconate" EXACT [UniProt:]
synonym: "2-Dehydro-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "2-dehydro-D-gluconate" EXACT [ChEBI:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-QEBAAXMFDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3907127 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18391
relationship: is_conjugate_base_of CHEBI:27469
is_a: CHEBI:35179

[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-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: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(C(=O)CO)[C@]([H])(O)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXMWXENJQAINCC-ICQLSEHQDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3671140 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18281
relationship: has_functional_parent CHEBI:18391
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: "6-phospho-D-gluconate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H12O10P/h13-14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIRSGZKFKXLSJQ-FDZHHYNDDC" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:18391
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:38438
synonym: "N-Acetyl-D-glucosaminate" EXACT [KEGG COMPOUND:]
synonym: "2-acetamido-2-deoxy-D-gluconate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14NO7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H14NO7/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-UQFVEVEZDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01133 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18391
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Peridex" EXACT [KEGG DRUG:]
synonym: "Hibiclens" EXACT [KEGG DRUG:]
synonym: "chlorhexidine di-D-gluconate" EXACT [ChemIDplus:]
synonym: "1,1'-hexamethylene bis(5-(p-chlorophenyl)biguanide), digluconate" EXACT [ChemIDplus:]
synonym: "chlorhexidine gluconate" EXACT [KEGG DRUG:]
synonym: "chlorhexidine digluconate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-34H;2*12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZIYKJHYYHPJIB-ZGMPVOHFDW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00858 "KEGG DRUG"
xref: Beilstein:4348068 "Beilstein Registry Number"
xref: KEGG DRUG:18472-51-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3614
relationship: has_role CHEBI:33282
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGCWIESYFWELEJ-URYGJEBKBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6113959 "Beilstein Registry Number"
xref: ChemIDplus:7054-25-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07746 "KEGG COMPOUND"
xref: KEGG COMPOUND:7054-25-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28593
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" EXACT [ChemIDplus:]
synonym: "Antimony sodium gluconate" EXACT [ChemIDplus:]
synonym: "Stibanate" EXACT [ChemIDplus:]
synonym: "Stibatin" EXACT [ChemIDplus:]
synonym: "Myostibin" EXACT [ChemIDplus:]
synonym: "Pentostam (TN)" EXACT [KEGG DRUG:]
synonym: "Sodium stibogluconate" EXACT [KEGG DRUG:]
synonym: "Stibanose" EXACT [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" EXACT [IUPAC:]
synonym: "Stibinol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H9O7.3Na.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/f2C6H8O7.3Na.9H2O.HO.2O.2Sb/h;;;;;;;;;;;;;;1h;;;;/q2*-4;3m;;;;;;;;;;-1;;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQDGWZZYGYKDLR-SUYVPPDHCU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00582 "KEGG DRUG"
xref: KEGG DRUG:16037-91-5 "CAS Registry Number"
xref: ChemIDplus:16037-91-5 "CAS Registry Number"
is_a: CHEBI:20984

[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: "Gulonate" EXACT [KEGG COMPOUND:]
synonym: "L-gulonate" EXACT [UniProt:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-VNUKSOONDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00800 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "L-Sorbosonate" EXACT [KEGG COMPOUND:]
synonym: "2-Keto-L-gulonate" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydro-L-idonate" EXACT [KEGG COMPOUND:]
synonym: "L-sorbosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-L-gulonate" EXACT [ChEBI:]
synonym: "C6H9O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-GLXZKVSNDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15673 "KEGG COMPOUND"
xref: KEGG COMPOUND:526-98-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17796
relationship: is_conjugate_base_of CHEBI:19543
relationship: has_functional_parent CHEBI:13115
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H19O14S/h30H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADXDKVCSBABQQD-LZFZOBCADI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H19O11/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEEJTESQJBYIKX-UVIFWPSWDW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
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: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:58654
alt_id: CHEBI:12998
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: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-SVPQNRLXDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00514 "KEGG COMPOUND"
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:33528
alt_id: CHEBI:24767
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:58494
alt_id: CHEBI:6250
alt_id: CHEBI:13126
alt_id: CHEBI:21335
def: "Conjugate base of L-idonic acid." []
synonym: "L-idonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Idonate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O7" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-QDBRHIFADP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3906522 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00770 "KEGG COMPOUND"
xref: KEGG COMPOUND:1114-17-6 "CAS Registry Number"
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: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-ZVPUNIRMDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3906526 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00817 "KEGG COMPOUND"
is_a: CHEBI:33530
relationship: is_conjugate_base_of CHEBI:46644

[Term]
id: CHEBI:33761
name: pentonate
synonym: "pentonates" EXACT [ChEBI:]
synonym: "aldopentonates" EXACT [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:20911
alt_id: CHEBI:4101
alt_id: CHEBI:58491
alt_id: CHEBI:12913
def: "An arabinonate that has formula C5H9O6." []
synonym: "D-arabinonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Arabinonate" EXACT [KEGG COMPOUND:]
synonym: "D-arabinonate" EXACT [UniProt:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-AHOLPYNFDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3589753 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00878 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16501
is_a: CHEBI:22595
relationship: is_conjugate_base_of CHEBI:20912

[Term]
id: CHEBI:16501
name: L-arabinonate
alt_id: CHEBI:6179
alt_id: CHEBI:58656
alt_id: CHEBI:21228
alt_id: CHEBI:13074
def: "Conjugate base of L-arabinonic acid." []
synonym: "L-arabinonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinonate" EXACT [KEGG COMPOUND:]
synonym: "L-arabinonate" EXACT [UniProt:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-SXXBWHOFDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5512976 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00545 "KEGG COMPOUND"
xref: KEGG COMPOUND:608-53-7 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16157
relationship: is_conjugate_base_of CHEBI:33510
is_a: CHEBI:22595

[Term]
id: CHEBI:33766
name: L-arabinonates
relationship: has_functional_parent CHEBI:16501
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:4232
alt_id: CHEBI:13010
alt_id: CHEBI:58492
alt_id: CHEBI:21076
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: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-JUVCSGAQDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01685 "KEGG COMPOUND"
xref: Beilstein:3905365 "Beilstein Registry Number"
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: "D-xylonate" EXACT [UniProt:]
synonym: "C5H9O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-JQKUHSOMDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27345
relationship: is_enantiomer_of CHEBI:28146
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-NJPSUGDQDX" EXACT InChIKey [ChEBI:]
relationship: is_enantiomer_of CHEBI:17746
relationship: is_conjugate_base_of CHEBI:48092
is_a: CHEBI:27345

[Term]
id: CHEBI:33762
name: tetronate
synonym: "aldotetronates" EXACT [ChEBI:]
synonym: "tetronate" EXACT [ChEBI:]
synonym: "tetronates" EXACT [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" EXACT [MSDchem:]
synonym: "C4H7O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1/fC4H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-QUTSAYHJDL" EXACT InChIKey [ChEBI:]
xref: MSDchem:THE "MSDchem"
xref: Beilstein:4664613 "Beilstein Registry Number"
is_a: CHEBI:15243
relationship: is_conjugate_base_of CHEBI:49059

[Term]
id: CHEBI:33763
name: trionate
synonym: "trionates" EXACT [ChEBI:]
synonym: "aldotrionates" EXACT [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:19324
name: 2,3-bisphosphoglycerate
def: "A glycerate that has formula C3H3O10P2." []
synonym: "2,3-bis(phosphonatooxy)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diphosphoglycerate" EXACT [ChEBI:]
synonym: "C3H3O10P2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(COP([O-])([O-])=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC3H3O10P2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOHUEYCVLUUEJJ-UAXDGERLCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24347
relationship: is_conjugate_base_of CHEBI:28907

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m1/s1/fC3H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBNPOMFGQQGHHO-SPSWBTMEDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6114954 "Beilstein Registry Number"
xref: Gmelin:1146853 "Gmelin Registry Number"
xref: ChEBI:C00258 "KEGG COMPOUND"
is_a: CHEBI:33871
relationship: is_conjugate_base_of CHEBI:32398

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO8/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-YXIUEQBYDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02713 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO8/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-IXMCWYGADD" EXACT InChIKey [ChEBI:]
xref: Beilstein:10814851 "Beilstein Registry Number"
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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC110H196N2O39P2/h111-112H/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIXUKJUHGLIZGU-BVVOLTHPDJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-RJGMKMBMDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:5747263 "Beilstein Registry Number"
xref: Gmelin:331607 "Gmelin Registry Number"
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: "C57H98N3O31" 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@@]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](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C57H99N3O31/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(69)29(58-26(2)66)25-82-53-44(77)43(76)48(36(24-65)86-53)88-54-45(78)50(40(73)33(21-62)83-54)89-52-38(60-28(4)68)42(75)47(35(23-64)85-52)87-55-46(79)51(41(74)34(22-63)84-55)91-57(56(80)81)19-31(70)37(59-27(3)67)49(90-57)39(72)32(71)20-61/h17-18,29-55,61-65,69-79H,5-16,19-25H2,1-4H3,(H,58,66)(H,59,67)(H,60,68)(H,80,81)/p-1/b18-17+/t29-,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-,57-/m0/s1/fC57H98N3O31/h58-60H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEDYAWPJYZKCIV-LSVOQFOHDW" EXACT InChIKey [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" []
synonym: "C33H31O23" 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)Oc2ccc3c(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C33H34O23/c34-11-7-14(8-1-4-13(12(35)5-8)52-31-22(42)16(36)18(38)24(53-31)28(44)45)51-15-6-9(2-3-10(11)15)50-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47/h1-7,16-27,31-33,35-43H,(H,44,45)(H,46,47)(H,48,49)/p-3/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1/fC33H31O23/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBDSOHDUKJOHQQ-FDJRPCDQDF" EXACT 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: "Conjugate base 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H16NO7/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFEGYUMHFZOYIY-VLPTWEOJDU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO9/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-VBPYXJCQDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4822969 "Beilstein Registry Number"
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-gulo-heptonate" EXACT [ChEBI:]
synonym: "(2xi)-D-glycero-D-ido-heptonate" EXACT [ChEBI:]
synonym: "(2xi)-D-glycero-D-ido-heptonate(1-)" EXACT [ChEBI:]
synonym: "(2xi)-D-gluco-heptonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2xi)-D-glycero-D-gulo-heptonate(1-)" EXACT [ChEBI:]
synonym: "(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H13O8/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWMLJOLKUYYJFJ-AELRUPKCDT" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-SEBJMZRXDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4189951 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H17NO11P/h12H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-PDWOPBMJDN" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H17NO11P/h12H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-BZYGBQEODZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47968
is_a: CHEBI:33721
is_a: CHEBI:58945

[Term]
id: CHEBI:58745
name: UDP-2,3-diacetamido-2,3-dideoxy-alpha-D-glucuronate
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H25N4O18P2/h20-22H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-LVNJSKNEDU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48402
is_a: CHEBI:58945
is_a: CHEBI:33721

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H25N4O18P2/h20-22H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-POCJMTSODA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48403
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O10P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIRSGZKFKXLSJQ-XOTZMEOADE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3912778 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO9/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-QMTACVJTDU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O10P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDUIIKXSXFDPEC-BWURKDDNDO" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49039
is_a: CHEBI:33721

[Term]
id: CHEBI:35693
name: dicarboxylic acid anion
synonym: "dicarboxylic acid anion" EXACT [ChEBI:]
synonym: "dicarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:35695
name: dicarboxylic acid monoanion
synonym: "dicarboxylic acid monoanions" EXACT [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(-)" EXACT [ChEBI:]
synonym: "hydrogen cyclobutane-1,1-dicarboxylate" EXACT [ChEBI:]
synonym: "Hcbdca" EXACT [IUPAC:]
synonym: "C6H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1(CCC1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-1/fC6H7O4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCQPAEQGAVNNIA-DLTAQAKVCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:486356 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-1/fC5H7O4/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFCQEDHGNNZCLN-RLBNPITHCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:326031 "Gmelin Registry Number"
xref: Beilstein:3904478 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:17859
relationship: is_conjugate_acid_of CHEBI:30921
is_a: CHEBI:35695

[Term]
id: CHEBI:35908
name: glutaramate
synonym: "5-amino-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carbamoylbutanoate" EXACT [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/p-1/fC5H8NO3/h6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTFMAONWNTUZEW-YGXFJZIQCP" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:35907
relationship: is_conjugate_base_of CHEBI:24326

[Term]
id: CHEBI:16769
name: 2-oxoglutaramate
alt_id: CHEBI:19746
alt_id: CHEBI:11637
def: "A 2-oxo monocarboxylic acid anion that has formula C5H6NO4." []
synonym: "alpha-ketoglutaramate" EXACT [ChemIDplus:]
synonym: "5-amino-2,5-dioxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxoglutaramate" EXACT [UniProt:]
synonym: "C5H6NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-1/fC5H6NO4/h6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COJBGNAUUSNXHX-WMJKMTKHCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18465-19-5 "CAS Registry Number"
xref: ChEBI:C00940 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35908
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: "N-methyl-2-oxoglutaramate" EXACT [UniProt:]
synonym: "C6H8NO4" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)CCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/p-1/fC6H8NO4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOIJYNHJLPUMNX-DEXFZULQCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: has_functional_parent CHEBI:16769
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" EXACT [ChEBI:]
synonym: "C5H6NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C(=O)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1/fC5H6NO4/h6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGKYJAWJZICPEX-WMJKMTKHCR" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05572 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35908
is_a: CHEBI:35974
relationship: is_conjugate_base_of CHEBI:30883

[Term]
id: CHEBI:30916
name: 2-oxoglutarate(1-)
synonym: "4-carboxy-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-1/fC5H5O5/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPGXRSRHYNQIFN-WTBKRDFSCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:2159365 "Gmelin Registry Number"
xref: Beilstein:4132418 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:35907
relationship: is_conjugate_acid_of CHEBI:16810
relationship: is_conjugate_base_of CHEBI:30915

[Term]
id: CHEBI:36148
name: 4-hydroxy-2-oxoglutarate(1-)
relationship: has_functional_parent CHEBI:35907
relationship: is_conjugate_acid_of CHEBI:17742
relationship: is_conjugate_base_of CHEBI:30923

[Term]
id: CHEBI:36149
name: 2-hydroxyglutarate(1-)
relationship: has_functional_parent CHEBI:35907
relationship: is_conjugate_base_of CHEBI:17084
relationship: is_conjugate_acid_of CHEBI:11596

[Term]
id: CHEBI:30920
name: 3-hydroxy-3-methylglutarate(1-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-1/fC6H9O5/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPOAOTPXWNWTSH-MLYVDPMECP" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:35907
relationship: is_conjugate_acid_of CHEBI:17325
relationship: is_conjugate_base_of CHEBI:16831

[Term]
id: CHEBI:17774
name: pimelate(1-)
alt_id: CHEBI:20708
alt_id: CHEBI:2175
alt_id: CHEBI:12209
def: "A dicarboxylic acid monoanion that has formula C7H11O4." []
synonym: "6-carboxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pimelate" RELATED [KEGG COMPOUND:]
synonym: "hydrogen pimelate" EXACT [ChEBI:]
synonym: "C7H11O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-1/fC7H11O4/h8H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLJVNTCWHIRURA-DSMXJTRNCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1449709 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H5O4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-BXKIQILDDR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H5O4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-CIGZTTPPDE" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5O4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-NUNMSICICQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H2Cl3O4/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-QCSBJQAYDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35695
is_a: CHEBI:38427
relationship: is_tautomer_of CHEBI:38426

[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" EXACT [IUPAC:]
synonym: "C14H9O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1-c1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H9O4/h15H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWZCCUDJHOGOSO-IGTIKMDCCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:2177678 "Gmelin Registry Number"
xref: Beilstein:4192619 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C4H3O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([O-])=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/fC4H3O4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-LEVFODPLCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1342303 "Gmelin Registry Number"
xref: Beilstein:5244783 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "(2E)-3-carboxyacrylate" EXACT [IUPAC:]
synonym: "(2E)-3-carboxyprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+/fC4H3O4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-RKEVCGPUDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:325290 "Gmelin Registry Number"
xref: Beilstein:1906438 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "(2Z)-3-carboxyacrylate" EXACT [IUPAC:]
synonym: "hydrogen maleate" EXACT [ChEBI:]
synonym: "C4H3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1-/fC4H3O4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-AIWHYUOLDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3537457 "Beilstein Registry Number"
xref: Gmelin:325289 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-ICJCLDBICV" EXACT InChIKey [ChEBI:]
xref: Gmelin:2186863 "Gmelin Registry Number"
xref: Beilstein:8141616 "Beilstein Registry Number"
is_a: CHEBI:38708
relationship: is_tautomer_of CHEBI:38709

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-1/fC4H5O4S/h9h,5,7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-XTRPTDSWCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:602204 "Gmelin Registry Number"
is_a: CHEBI:38708
relationship: is_tautomer_of CHEBI:38707

[Term]
id: CHEBI:46827
name: carboxypyridinecarboxylate
synonym: "carboxypyridinecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen pyridinedicarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H3NO4.H/q-2;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-VZQBUXBGCL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-HQASHLMCCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:329234 "Gmelin Registry Number"
is_a: CHEBI:46828
relationship: is_tautomer_of CHEBI:46833

[Term]
id: CHEBI:46833
name: 2-carboxypyridine-3-carboxylate
def: "A quinolinate(1-) that has formula C7H4NO4." []
synonym: "2-carboxynicotinate" EXACT [ChEBI:]
synonym: "2-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ncccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-JKKNWCFJCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:562526 "Gmelin Registry Number"
is_a: CHEBI:46828
relationship: is_tautomer_of CHEBI:46832

[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" EXACT [ChEBI:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(n1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJJMNDUMQPNECX-HQASHLMCCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:328958 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(ccn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-JKKNWCFJCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1570379 "Gmelin Registry Number"
is_a: CHEBI:46841
relationship: is_tautomer_of CHEBI:46843

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-HQASHLMCCW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46841
relationship: is_tautomer_of CHEBI:46840

[Term]
id: CHEBI:46862
name: cinchomeronate(1-)
synonym: "hydrogen pyridine-3,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen cinchomeronate" EXACT [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" EXACT [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccncc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-HQASHLMCCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:604446 "Gmelin Registry Number"
is_a: CHEBI:46862
relationship: is_tautomer_of CHEBI:46864

[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" EXACT [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cnccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-JKKNWCFJCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2366212 "Gmelin Registry Number"
is_a: CHEBI:46862
relationship: is_tautomer_of CHEBI:46863

[Term]
id: CHEBI:46870
name: isocinchomeronate(1-)
synonym: "hydrogen isocinchomeronate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-HQASHLMCCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:847789 "Gmelin Registry Number"
is_a: CHEBI:46870
relationship: is_tautomer_of CHEBI:46873

[Term]
id: CHEBI:46873
name: 6-carboxypyridine-3-carboxylate
def: "An isocinchomeronate(1-) that has formula C7H4NO4." []
synonym: "6-carboxynicotinate" EXACT [IUPAC:]
synonym: "2-carboxypyridine-5-carboxylate" EXACT [ChEBI:]
synonym: "6-carboxypyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-JKKNWCFJCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1570387 "Gmelin Registry Number"
is_a: CHEBI:46870
relationship: is_tautomer_of CHEBI:46872

[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" EXACT [IUPAC:]
synonym: "hydrogen dinicotinate" EXACT [ChEBI:]
synonym: "C7H4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cncc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-1/fC7H4NO4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPFLRYZEEAQMLQ-HQASHLMCCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1342587 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "carboxyformate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen ethanedioate" EXACT [IUPAC:]
synonym: "hydrogen oxalate" EXACT [ChEBI:]
synonym: "C2HO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-1/fC2HO4/h3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUBZPKHOEPUJKR-JCQQRZNWCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:49515 "Gmelin Registry Number"
xref: Beilstein:3601755 "Beilstein Registry Number"
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: "5-carboxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexanedioic acid, conjugate base" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen adipate" EXACT [ChEBI:]
synonym: "C6H9O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-1/fC6H9O4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNLRTRBMVRJNCN-NMYYAVJHCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904589 "Beilstein Registry Number"
xref: Gmelin:326744 "Gmelin Registry Number"
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 that has formula C4H5O4." []
synonym: "2-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-1/fC4H5O4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIYVHBGGAOATLY-AUKYCSAHCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:142213 "Gmelin Registry Number"
xref: Beilstein:5499681 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-1/fC3H3O5/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROBFUDYVXSDBQM-IBIWRZDJCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35695
relationship: is_conjugate_acid_of CHEBI:17649
relationship: has_functional_parent CHEBI:30795
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(-)" EXACT [ChEBI:]
synonym: "Malonic acid, conjugate base" EXACT [NIST Chemistry WebBook:]
synonym: "carboxyacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hmalo" EXACT [IUPAC:]
synonym: "C3H3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-1/fC3H3O4/h4H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFOBLEOULBTSOW-NFHASFMHCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904186 "Beilstein Registry Number"
xref: Gmelin:324637 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1/fC3HO5/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEEVLJKYYUVTRC-JJKSZGOYCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:325478 "Gmelin Registry Number"
is_a: CHEBI:35695
relationship: is_conjugate_base_of CHEBI:30842
relationship: is_conjugate_acid_of CHEBI:17121
relationship: has_functional_parent CHEBI:30795

[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
relationship: is_substituent_group_from CHEBI:30795

[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" EXACT [IUPAC:]
synonym: "C8H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1/fC8H5O4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQVIHTHCMHWDBS-UMQCSPTJCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1947083 "Gmelin Registry Number"
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(-)" EXACT [ChEBI:]
synonym: "Butanedioic acid, conjugate base" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen succinate" EXACT [ChEBI:]
synonym: "3-carboxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-1/fC4H5O4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDYFGRWQOYBRFD-AUKYCSAHCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904279 "Beilstein Registry Number"
xref: Gmelin:325292 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "4-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1/fC8H5O4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKEYFWRCBNTPAC-UMQCSPTJCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:328026 "Gmelin Registry Number"
xref: Beilstein:3590108 "Beilstein Registry Number"
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)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H21N8O5/h25,29H,21-22H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBOZXECLQNJBKD-BFQVBAKIDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5197927 "Beilstein Registry Number"
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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H15N2O5/h10-11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYVLWJXMCBZDRL-WNWIMXEVDQ" EXACT 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: "(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H10NO5/h11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKLGKGPAZUNROU-NNZJMJAADQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49197
is_a: CHEBI:35695

[Term]
id: CHEBI:38711
name: dicarboxylic acid dianion
synonym: "dicarboxylic acid dianions" EXACT [ChEBI:]
synonym: "dicarboxylic acid dianion" EXACT [ChEBI:]
is_a: CHEBI:35693
is_a: CHEBI:38716

[Term]
id: CHEBI:28965
name: dicarboxylate
alt_id: CHEBI:23688
alt_id: CHEBI:23689
synonym: "dicarboxylates" EXACT [ChEBI:]
synonym: "dicarboxylate" EXACT [ChEBI:]
is_a: CHEBI:38711

[Term]
id: CHEBI:36133
name: pentenedioate
synonym: "pentenedioates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-JTODJWIDCT" EXACT 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: "trans-Glutaconate" RELATED [KEGG COMPOUND:]
synonym: "(2E)-pent-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-Glutaconate" RELATED [KEGG COMPOUND:]
synonym: "(E)-glutaconate" EXACT [UniProt:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+/fC5H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-WMQYVPCEDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02214 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:36461
is_a: CHEBI:36134

[Term]
id: CHEBI:30921
name: glutarate(2-)
alt_id: CHEBI:24327
alt_id: CHEBI:606593
alt_id: CHEBI:14322
def: "A dicarboxylate that has formula C5H6O4." []
synonym: "pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutarate" EXACT [UniProt:]
synonym: "C5H6O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/p-2/fC5H6O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFCQEDHGNNZCLN-RCQAQOHECO" EXACT InChIKey [ChEBI:]
xref: Gmelin:240388 "Gmelin Registry Number"
xref: Beilstein:3904695 "Beilstein Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:35907

[Term]
id: CHEBI:16810
name: 2-oxoglutarate(2-)
alt_id: CHEBI:11638
alt_id: CHEBI:217468
alt_id: CHEBI:19748
def: "An oxo dicarboxylate that has formula C5H4O5." []
synonym: "2-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketoglutarate" EXACT [ChEBI:]
synonym: "2-oxopentanedioic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "2-oxoglutarate" EXACT [UniProt:]
synonym: "2-ketoglutarate" EXACT [ChEBI:]
synonym: "C5H4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2/fC5H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPGXRSRHYNQIFN-ZUKFPDKECD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3664503 "Beilstein Registry Number"
xref: ChemIDplus:64-15-3 "CAS Registry Number"
xref: Gmelin:602479 "Gmelin Registry Number"
xref: ChEBI:C00026 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30921
relationship: is_conjugate_base_of CHEBI:30916
is_a: CHEBI:36147
relationship: has_role CHEBI:23357

[Term]
id: CHEBI:11596
name: 2-hydroxyglutarate(2-)
synonym: "2-hydroxyglutarate" EXACT [UniProt:]
synonym: "2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "OC(CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/fC5H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-ZIIRYOLHCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5736650 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30921
relationship: is_conjugate_base_of CHEBI:36149

[Term]
id: CHEBI:15801
name: (R)-2-hydroxyglutarate(2-)
alt_id: CHEBI:18650
alt_id: CHEBI:10974
def: "A (R)-2-hydroxyglutaric acid that has formula C5H6O5." []
synonym: "(2R)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxyglutarate" EXACT [ChEBI:]
synonym: "(R)-2-hydroxyglutarate" EXACT [UniProt:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-LFQBCACIDK" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01087 "KEGG COMPOUND"
is_a: CHEBI:11596
relationship: is_enantiomer_of CHEBI:16782
is_a: CHEBI:32796

[Term]
id: CHEBI:16782
name: (S)-2-hydroxyglutarate(2-)
alt_id: CHEBI:11036
alt_id: CHEBI:18738
def: "A (S)-2-hydroxyglutaric acid that has formula C5H6O5." []
synonym: "(2S)-2-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-hydroxyglutarate" EXACT [UniProt:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-SPOZWKFGDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5257108 "Beilstein Registry Number"
xref: ChEBI:C03196 "KEGG COMPOUND"
is_a: CHEBI:11596
relationship: is_enantiomer_of CHEBI:15801
is_a: CHEBI:32797

[Term]
id: CHEBI:17325
name: 3-hydroxy-3-methylglutarate(2-)
alt_id: CHEBI:11813
alt_id: CHEBI:20042
synonym: "3-hydroxy-3-methylpentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-3-methylglutarate" EXACT [UniProt:]
synonym: "C6H8O5" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/fC6H8O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPOAOTPXWNWTSH-QHAWPZRYCR" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03761 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30921
relationship: is_conjugate_base_of CHEBI:30920

[Term]
id: CHEBI:36147
name: oxo dicarboxylate
synonym: "oxo dicarboxylates" EXACT [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:17742
name: 4-hydroxy-2-oxoglutarate(2-)
alt_id: CHEBI:20374
alt_id: CHEBI:11993
def: "An oxo dicarboxylate that has formula C5H4O6." []
synonym: "2-hydroxy-4-oxopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-4-oxoglutarate" EXACT [ChEBI:]
synonym: "4-hydroxy-2-oxoglutarate" EXACT [UniProt:]
synonym: "C5H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(CC(=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/fC5H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXSKVKPSMAHCSG-XAWUZBALCP" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01127 "KEGG COMPOUND"
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:36148

[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" EXACT [UM-BBD:]
synonym: "2-hydroxy-6-oxonona-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-6-oxonona-2,4-diene-1,9-dioate" EXACT [UniProt:]
synonym: "C9H8O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C(O)C([O-])=O)C(=O)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H8O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFENOVFRMPRRJI-ZRUSKBCZCB" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0425 "UM-BBD compID"
is_a: CHEBI:25575
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:17367

[Term]
id: CHEBI:19345
name: 2,4-dichloro-3-oxoadipate
relationship: has_functional_parent CHEBI:17128
is_a: CHEBI:36147
is_a: CHEBI:36683

[Term]
id: CHEBI:19500
name: 2-chloro-3-oxoadipate
is_a: CHEBI:36147
relationship: has_functional_parent CHEBI:17128
is_a: CHEBI:36683

[Term]
id: CHEBI:29044
name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate
alt_id: CHEBI:11504
alt_id: CHEBI:19447
alt_id: CHEBI:11505
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H5NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-QPNOBPSTCA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC7H5NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-ZCVUBMFHDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:10167875 "Beilstein Registry Number"
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: "4-maleylacetoacetate" EXACT [UniProt:]
synonym: "C8H6O6" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C/C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC8H6O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-REBNFRNKDS" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01036 "KEGG COMPOUND"
xref: ChEBI:c0109 "UM-BBD compID"
is_a: CHEBI:36147
relationship: has_functional_parent CHEBI:36280
relationship: is_conjugate_base_of CHEBI:47904

[Term]
id: CHEBI:17121
name: oxomalonate(2-)
alt_id: CHEBI:14727
alt_id: CHEBI:25792
def: "An oxo dicarboxylate that has formula C3O5." []
synonym: "oxopropanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxomalonate" EXACT [UniProt:]
synonym: "C3O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2/fC3O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEEVLJKYYUVTRC-AHELXCEXCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5807275 "Beilstein Registry Number"
xref: Gmelin:1783066 "Gmelin Registry Number"
xref: ChEBI:C00830 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15792
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:30843

[Term]
id: CHEBI:19373
name: 2,5-dichloro-4-oxohex-2-enedioate
def: "An oxo dicarboxylate that has formula C6H2Cl2O5." []
synonym: "2,5-dichloro-4-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl2O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/fC6H2Cl2O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLPVRWUZGSFJJB-GEHZWBOXCP" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0489 "UM-BBD compID"
is_a: CHEBI:36147
relationship: has_functional_parent CHEBI:12040
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H3BrO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUEHDPHFFMWTBP-YWXLADLKDY" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0507 "UM-BBD compID"
relationship: has_functional_parent CHEBI:25781
is_a: CHEBI:36147
is_a: CHEBI:37159
relationship: has_functional_parent CHEBI:16468

[Term]
id: CHEBI:17082
name: L-2-aminoadipate(2-)
alt_id: CHEBI:13053
alt_id: CHEBI:13051
alt_id: CHEBI:21200
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-ZHXGCSFTDU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17128
is_a: CHEBI:36147
relationship: is_conjugate_base_of CHEBI:58672
relationship: is_conjugate_base_of CHEBI:37023

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/fC6H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-HNFJAKDFCQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-HJUAYZLADH" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02222 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-HSYYUSDKDP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-MXOIGJCZCO" EXACT 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: "3-maleylpyruvate" EXACT [UniProt:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C(=O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC7H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-PTLONKKADU" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02167 "KEGG COMPOUND"
is_a: CHEBI:47941
relationship: is_conjugate_base_of CHEBI:30859

[Term]
id: CHEBI:16854
name: 3-fumarylpyruvate(2-)
alt_id: CHEBI:20024
alt_id: CHEBI:11796
def: "A 4,6-dioxohept-2-enedioate that has formula C7H4O6." []
synonym: "(2E)-4,6-dioxohept-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-fumarylpyruvate" EXACT [UniProt:]
synonym: "C7H4O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\C(=O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC7H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-IWANYNSEDK" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02514 "KEGG COMPOUND"
xref: ChEBI:c0751 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:1506
is_a: CHEBI:47941

[Term]
id: CHEBI:24521
name: heptenedioate
synonym: "heptenedioates" EXACT [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:19750
alt_id: CHEBI:11639
def: "A heptenedioate that has formula C7H6O5." []
synonym: "2-oxohept-3-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxohept-3-ene-1,7-dioate" EXACT [ChEBI:]
synonym: "2-oxohept-3-enedioate" EXACT [UniProt:]
synonym: "C7H6O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC([O-])=O)=C([H])C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-WJBQLDOGCF" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0309 "UM-BBD compID"
xref: ChEBI:C03063 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "2-Oxohept-3-ene-1,7-dioate" EXACT [KEGG COMPOUND:]
synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC\\C=C/C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-VFDWCFCVDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03063 "KEGG COMPOUND"
is_a: CHEBI:24521
is_a: CHEBI:48061

[Term]
id: CHEBI:24552
name: hexadienedioate
synonym: "hexadienedioates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/fC6H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-BDJQBWFMCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24552
relationship: is_conjugate_base_of CHEBI:36504

[Term]
id: CHEBI:32379
name: cis,cis-muconate
alt_id: CHEBI:12802
alt_id: CHEBI:23259
alt_id: CHEBI:12785
alt_id: CHEBI:23258
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-QOIKWPAZDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:6476541 "Beilstein Registry Number"
xref: UM-BBD:c0586 "UM-BBD compID"
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:19980
alt_id: CHEBI:11768
def: "A chlorocarboxylic acid anion that has formula C6H3ClO4." []
synonym: "(2E,4Z)-3-chlorohexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chloro-cis,cis-muconate" EXACT [UniProt:]
synonym: "C6H3ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C(Cl)=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H3ClO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-OKJQABMEDF" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0297 "UM-BBD compID"
xref: Beilstein:3606608 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:32379
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" EXACT [UM-BBD:]
synonym: "C6HCl3O4" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)C(\\Cl)=C/C(Cl)=C(/Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6HCl3O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-CXLMIBEEDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12833 "KEGG COMPOUND"
xref: UM-BBD:c0487 "UM-BBD compID"
relationship: has_functional_parent CHEBI:32379
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: "2,4-dichloro-cis,cis-muconate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H2Cl2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-TZBJCQQMDZ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0292 "UM-BBD compID"
relationship: has_functional_parent CHEBI:32379
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" EXACT [UM-BBD:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(\\Cl)=C/C=C(/Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H2Cl2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-ANVZDGQJDL" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0591 "UM-BBD compID"
relationship: has_functional_parent CHEBI:32379
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H3ClO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZNNVVBQWHRHHH-KNMOKXMWDF" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0145 "UM-BBD compID"
relationship: has_functional_parent CHEBI:32379
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" EXACT [ChEBI:]
synonym: "(E,Z)-muconate" EXACT [ChEBI:]
synonym: "trans,cis-muconate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-IJKNZDTMDK" EXACT 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" EXACT [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" EXACT [ChEBI:]
synonym: "C6H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-RAZSQLBQDD" EXACT 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:1167
alt_id: CHEBI:19652
def: "A hexadienedioate compound having a 2-hydroxy substituent." []
synonym: "(2Z,4E)-2-hydroxyhexa-2,4-dienedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxymuconate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBEBGTMCZIGUTK-OXNXHVNLDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4310322 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02501 "KEGG COMPOUND"
xref: KEGG COMPOUND:133191-11-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36157
relationship: is_conjugate_base_of CHEBI:53146
is_a: CHEBI:24552

[Term]
id: CHEBI:36154
name: heptadienedioate
synonym: "heptadienedioates" EXACT [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:25575
name: nonadienedioate
synonym: "nonadienedioates" EXACT [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:36165
name: pimelate(2-)
def: "A dicarboxylate that has formula C7H10O4." []
synonym: "heptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pimelate" EXACT [UniProt:]
synonym: "C7H10O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/p-2/fC7H10O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLJVNTCWHIRURA-YICQHEBHCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:363895 "Gmelin Registry Number"
xref: Beilstein:3905193 "Beilstein Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:17774

[Term]
id: CHEBI:23671
name: 2,6-diaminopimelate(2-)
def: "A dicarboxylate that has formula C7H12N2O4." []
synonym: "2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diaminopimelate" EXACT [ChEBI:]
synonym: "diaminoheptanedioate" EXACT [ChEBI:]
synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCC(N)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H12N2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-ZIPJLHJQCH" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36165
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:23673

[Term]
id: CHEBI:30308
name: meso-2,6-diaminopimelate(2-)
alt_id: CHEBI:12822
alt_id: CHEBI:12823
alt_id: CHEBI:12825
alt_id: CHEBI:25203
def: "A 2,6-diaminopimelate(2-) that has formula C7H12N2O4." []
synonym: "meso-Diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "(2R,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-2,6-Diaminopimelate" EXACT [KEGG COMPOUND:]
synonym: "meso-Diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "meso-2,6-Diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "meso-2,6-diaminopimelate" EXACT [ChEBI:]
synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC[C@@H](N)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC7H12N2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-RHUBHTEMDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00680 "KEGG COMPOUND"
is_a: CHEBI:23671
relationship: is_conjugate_base_of CHEBI:16488

[Term]
id: CHEBI:47031
name: LL-2,6-diaminopimelate(2-)
alt_id: CHEBI:21428
alt_id: CHEBI:13192
def: "A 2,6-diaminopimelate(2-) that has formula C7H12N2O4." []
synonym: "(S,S)-2,6-diaminopimelate(2-)" EXACT [ChEBI:]
synonym: "(2S,6S)-2,6-diaminoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "LL-2,6-diaminopimelate" EXACT [ChEBI:]
synonym: "LL-2,6-diaminoheptanedioate" EXACT [UniProt:]
synonym: "C7H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC[C@H](N)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H12N2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-ZWBSKUFSDN" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00666 "KEGG COMPOUND"
is_a: CHEBI:23671
relationship: is_conjugate_base_of CHEBI:16026

[Term]
id: CHEBI:18317
name: N-acetyl-LL-2,6-diaminoheptanedioate
alt_id: CHEBI:21875
alt_id: CHEBI:12578
relationship: has_functional_parent CHEBI:36165
relationship: is_conjugate_base_of CHEBI:49004

[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 tricarboxylate that has formula C11H12NO8." []
synonym: "(2S)-2-(3-carboxylatopropanamido)-6-oxoheptanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-succinyl-L-2-amino-6-oxoheptanedioate" EXACT [IUBMB:]
synonym: "N-succinyl-L-2-amino-6-oxopimelate" EXACT [ChEBI:]
synonym: "C11H12NO8" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=O)N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H12NO8/h12H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDVXSCSNVVZWDD-JPPKADSEDZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04462 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:35266
relationship: has_functional_parent CHEBI:36165
is_a: CHEBI:27092

[Term]
id: CHEBI:29748
name: chorismate(2-)
alt_id: CHEBI:23225
alt_id: CHEBI:13993
def: "A dicarboxylate that has formula C10H8O6." []
synonym: "(3R,4R)-3-[(1-carboxylatoethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "chorismate" EXACT [UniProt:]
synonym: "C10H8O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H8O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTFXTQVDAKGDEY-LEHXDODPDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6278304 "Beilstein Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:17333

[Term]
id: CHEBI:35181
name: 4-amino-4-deoxychorismate(2-)
alt_id: CHEBI:35180
alt_id: CHEBI:11956
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" EXACT [KEGG COMPOUND:]
synonym: "4-amino-4-deoxychorismate" EXACT [UniProt:]
synonym: "C10H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H9NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIUJHGOLFKDBSU-MYFQGAQBDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11355 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:18198
relationship: has_functional_parent CHEBI:29748

[Term]
id: CHEBI:29934
name: prephenate(2-)
alt_id: CHEBI:26256
alt_id: CHEBI:14884
def: "A dicarboxylate that has formula C10H8O6." []
synonym: "(1s,4s)-1-(2-carboxylato-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "prephenate" EXACT [UniProt:]
synonym: "C10H8O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(O)C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC10H8O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPWMCUPFBRFMLH-OUJMGUCYDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3682733 "Beilstein Registry Number"
xref: ChEBI:C00254 "KEGG COMPOUND"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:16666

[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" EXACT [ChEBI:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc(n1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJJMNDUMQPNECX-ZVXSHGKGCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:328957 "Gmelin Registry Number"
xref: Beilstein:4137659 "Beilstein Registry Number"
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46835

[Term]
id: CHEBI:14148
name: dihydrodipicolinate(2-)
relationship: has_functional_parent CHEBI:36167

[Term]
id: CHEBI:11421
name: 2,3-dihydrodipicolinate(2-)
def: "A dihydrodipicolinate(2-) that has formula C7H5NO4." []
synonym: "2,3-dihydrodipicolinate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H5NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-FWKLKICRCT" EXACT 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" EXACT [IUBMB:]
synonym: "L-2,3-Dihydrodipicolinate" EXACT [KEGG COMPOUND:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H5NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-GHZDGQSIDY" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03340 "KEGG COMPOUND"
is_a: CHEBI:11421
relationship: is_conjugate_base_of CHEBI:18042

[Term]
id: CHEBI:11408
name: 2,3,4,5-tetrahydrodipicolinate(2-)
synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5-tetrahydrodipicolinate" EXACT [UniProt:]
synonym: "C7H7NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCC(=N1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-SVHYPDHYCV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36167
relationship: is_conjugate_base_of CHEBI:32976

[Term]
id: CHEBI:16845
name: (S)-2,3,4,5-tetrahydrodipicolinate(2-)
alt_id: CHEBI:13042
alt_id: CHEBI:21189
alt_id: CHEBI:6152
def: "A 2,3,4,5-tetrahydrodipicolinate(2-) that has formula C7H7NO4." []
synonym: "(S)-2,3,4,5-tetrahydrodipicolinate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(S)-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate" EXACT [IUBMB:]
synonym: "L-2,3,4,5-tetrahydrodipicolinate" EXACT [UniProt:]
synonym: "L-2,3,4,5-Tetrahydrodipicolinate" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-QPEYHBQJDF" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03972 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:864
is_a: CHEBI:11408
relationship: is_enantiomer_of CHEBI:10965

[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" EXACT [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" EXACT [UniProt:]
synonym: "C7H7NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CCCC(=N1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-INTJUWAKDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:11408
relationship: is_enantiomer_of CHEBI:16845

[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" EXACT [ChEBI:]
synonym: "pyridine-2,3-dicarboxylate" RELATED [UniProt:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccnc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-ZVXSHGKGCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:329233 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccnc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-ZVXSHGKGCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:406942 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccncc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-ZVXSHGKGCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:1343263 "Gmelin Registry Number"
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: "3-hydroxy-2-methylpyridine-4,5-dicarboxylate" EXACT [UniProt:]
synonym: "C8H5NO5" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C([O-])=O)c(C([O-])=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H5NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVJJEIJOKPHQOU-CICNVOBUCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25340
is_a: CHEBI:38182
relationship: is_conjugate_base_of CHEBI:17978
relationship: has_functional_parent CHEBI:46861

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-ZVXSHGKGCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:406404 "Gmelin Registry Number"
xref: Beilstein:3906718 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "pyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H3NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cncc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/p-2/fC7H3NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPFLRYZEEAQMLQ-ZVXSHGKGCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1484440 "Gmelin Registry Number"
is_a: CHEBI:36173
relationship: is_conjugate_base_of CHEBI:46878

[Term]
id: CHEBI:36175
name: octenedioate
synonym: "octenedioates" EXACT [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:36280
name: oct-2-enedioate
is_a: CHEBI:36175

[Term]
id: CHEBI:18034
name: 4-fumarylacetoacetate(2-)
alt_id: CHEBI:11988
alt_id: CHEBI:20368
synonym: "fumarylacetoacetate" EXACT [UM-BBD:]
synonym: "(2E)-4,6-dioxooct-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-fumarylacetoacetate" EXACT [UniProt:]
synonym: "C8H6O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)CC(=O)\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC8H6O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-CGTUZVIRDS" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01061 "KEGG COMPOUND"
xref: ChEBI:c0110 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36280
relationship: is_conjugate_base_of CHEBI:30907

[Term]
id: CHEBI:30031
name: succinate(2-)
alt_id: CHEBI:15125
alt_id: CHEBI:26803
alt_id: CHEBI:22941
alt_id: CHEBI:150007
def: "A dicarboxylate that has formula C4H4O4." []
synonym: "butanedioic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "(-)OOC-CH2-CH2-COO(-)" EXACT [ChEBI:]
synonym: "butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "succinate" EXACT [UniProt:]
synonym: "C4H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDYFGRWQOYBRFD-VEZUDAKPCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56-14-4 "CAS Registry Number"
xref: Gmelin:240255 "Gmelin Registry Number"
xref: Beilstein:1863859 "Beilstein Registry Number"
xref: ChEBI:c0312 "UM-BBD compID"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30779

[Term]
id: CHEBI:17214
name: (2S)-2-isopropyl-3-oxosuccinate(2-)
alt_id: CHEBI:11765
alt_id: CHEBI:19975
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H8O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIIZAGQWABAMRR-NYWSOXBUDY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:30031
relationship: is_conjugate_base_of CHEBI:1467

[Term]
id: CHEBI:28107
name: 2-hydroxy-2-isopropylbutanedioate
alt_id: CHEBI:1115
alt_id: CHEBI:19595
relationship: has_functional_parent CHEBI:30031

[Term]
id: CHEBI:16452
name: oxaloacetate(2-)
alt_id: CHEBI:12820
alt_id: CHEBI:25731
alt_id: CHEBI:14703
alt_id: CHEBI:24958
synonym: "2-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxobutanedioic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "oxobutanedioate" EXACT [ChemIDplus:]
synonym: "oxaloacetate" EXACT [UniProt:]
synonym: "C4H2O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2/fC4H2O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHPXUQMNIQBQEV-STGFWIJUCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:149-63-3 "CAS Registry Number"
xref: Gmelin:1242579 "Gmelin Registry Number"
xref: Beilstein:3605372 "Beilstein Registry Number"
xref: ChEBI:C00036 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30031
relationship: is_conjugate_acid_of CHEBI:30744

[Term]
id: CHEBI:19418
name: 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-)
synonym: "2-(acetamidomethylene)-3-(hydroxymethyl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(hydroxymethyl)-3-(acetamidomethylene)succinate" EXACT [ChEBI:]
synonym: "CC(=O)NC=C(C(CO)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H9NO6/h9H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHXUWJPOOLFBAP-PTDJGPFXCT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:30031
relationship: is_conjugate_base_of CHEBI:16216

[Term]
id: CHEBI:17240
name: itaconate(2-)
alt_id: CHEBI:14484
alt_id: CHEBI:24932
synonym: "methylenesuccinic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "2-methylidenebutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylenesuccinate(2-)" EXACT [ChemIDplus:]
synonym: "itaconate" EXACT [UniProt:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=C)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2/fC5H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVHBHZANLOWSRM-JTODJWIDCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:327340 "Gmelin Registry Number"
xref: ChemIDplus:2964-00-3 "CAS Registry Number"
xref: Beilstein:3904702 "Beilstein Registry Number"
xref: ChEBI:C00490 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30031
relationship: is_conjugate_base_of CHEBI:30838

[Term]
id: CHEBI:22262
name: adenylosuccinate
relationship: is_conjugate_base_of CHEBI:15919
relationship: has_functional_parent CHEBI:30031

[Term]
id: CHEBI:15595
name: malate(2-)
alt_id: CHEBI:25114
alt_id: CHEBI:14556
synonym: "2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxybutanedioic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "mal" EXACT [IUPAC:]
synonym: "malate" EXACT [UniProt:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "OC(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/fC4H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-BKCXETJJCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3664410 "Beilstein Registry Number"
xref: ChemIDplus:149-61-1 "CAS Registry Number"
xref: Gmelin:327305 "Gmelin Registry Number"
xref: ChEBI:C00711 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30031
relationship: is_conjugate_base_of CHEBI:6650

[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" EXACT [ChEBI:]
synonym: "(2R)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-malate" EXACT [UniProt:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1/fC4H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-FITCWQKWDV" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00497 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15589
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: "(2S)-2-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1/fC4H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-ACACOKAHDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4133558 "Beilstein Registry Number"
xref: ChEBI:C00149 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15588
relationship: is_conjugate_base_of CHEBI:30797
is_a: CHEBI:15595

[Term]
id: CHEBI:15596
name: sinapoyl (S)-malate
alt_id: CHEBI:9154
alt_id: CHEBI:15086
alt_id: CHEBI:26685
def: "A malate ester that has formula C15H16O9." []
synonym: "3-(4-{[(2S)-3-carboxy-2-hydroxypropanoyl]oxy}-3,5-dimethoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinapoyl-(S)-malate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVOZVFTXNDIEBH-WXCVWDSGDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02887 "KEGG COMPOUND"
is_a: CHEBI:36188
relationship: has_functional_parent CHEBI:15589


[Term]
id: CHEBI:15592
name: 3-isopropylmalate(2-)
alt_id: CHEBI:20094
alt_id: CHEBI:11760
alt_id: CHEBI:11843
synonym: "2-hydroxy-3-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-isopropylsuccinate" EXACT [ChEBI:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(C(O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-XCBOGMRZCN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:35114
relationship: has_functional_parent CHEBI:30031

[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" EXACT [ChEBI:]
synonym: "(2R,3S)-3-Isopropylmalate" EXACT [KEGG COMPOUND:]
synonym: "2-D-threo-Hydroxy-3-carboxy-isocaproate" EXACT [KEGG COMPOUND:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-SZZLHTBIDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04411 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:43468
is_a: CHEBI:15592

[Term]
id: CHEBI:35129
name: 2-isopropylmalate(2-)
synonym: "2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-isopropylsuccinate" EXACT [ChEBI:]
synonym: "3-carboxy-3-hydroxyisocaproate" EXACT [ChEBI:]
synonym: "3-carboxy-3-hydroxy-4-methylpentanoate" EXACT [ChEBI:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-XCBOGMRZCA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28635
relationship: has_functional_parent CHEBI:30031

[Term]
id: CHEBI:1178
name: (2S)-2-isopropylmalate(2-)
def: "A 2-isopropylmalate(2-) that has formula C7H10O5." []
synonym: "(2S)-2-isopropylmalate" EXACT [UniProt:]
synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-Isopropylmalate" EXACT [KEGG COMPOUND:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@](O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-DLXZVFHXDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02504 "KEGG COMPOUND"
is_a: CHEBI:35129
relationship: is_conjugate_base_of CHEBI:35128

[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" EXACT [ChEBI:]
synonym: "C4H4O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(S)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2/fC4H4O4S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-BENXOQMKCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:327565 "Gmelin Registry Number"
xref: Beilstein:4986676 "Beilstein Registry Number"
is_a: CHEBI:38710
relationship: has_functional_parent CHEBI:30031
relationship: is_tautomer_of CHEBI:38714

[Term]
id: CHEBI:38715
name: thiomalate(3-)
def: "A carboxylic acid trianion that has formula C4H3O4S." []
synonym: "2-sulfidosuccinate" EXACT [ChEBI:]
synonym: "2-sulfidobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC([S-])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-3/fC4H3O4S/h9h/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-DBCZNPAPCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4181562 "Beilstein Registry Number"
xref: Gmelin:327564 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:30031
relationship: is_conjugate_base_of CHEBI:38710
is_a: CHEBI:38717

[Term]
id: CHEBI:15792
name: malonate(2-)
alt_id: CHEBI:25130
alt_id: CHEBI:44151
alt_id: CHEBI:14563
def: "A dicarboxylate that has formula C3H2O4." []
synonym: "propanedioic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "malo" EXACT [IUPAC:]
synonym: "propanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "malonic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "(-)OOC-CH2-COO(-)" EXACT [ChEBI:]
synonym: "MALONATE ION" EXACT [MSDchem:]
synonym: "C3H2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2/fC3H2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFOBLEOULBTSOW-QKUGMTPRCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904386 "Beilstein Registry Number"
xref: Gmelin:141932 "Gmelin Registry Number"
xref: ChemIDplus:156-80-9 "CAS Registry Number"
xref: ChEBI:C00383 "KEGG COMPOUND"
xref: MSDchem:MLI "MSDchem"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30795
relationship: has_role CHEBI:25355

[Term]
id: CHEBI:21468
name: N-(3,4-dichlorophenyl)malonate
relationship: has_functional_parent CHEBI:15792
is_a: CHEBI:36683

[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 dicarboxylate that has formula C3H2O5." []
synonym: "hydroxypropanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TARTRONATE" EXACT [MSDchem:]
synonym: "C3H2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2/fC3H2O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROBFUDYVXSDBQM-SNMYEHAQCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:325483 "Gmelin Registry Number"
xref: MSDchem:TTN "MSDchem"
xref: ChEBI:C02500 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15792
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30844

[Term]
id: CHEBI:17453
name: methylmalonate(2-)
alt_id: CHEBI:14603
alt_id: CHEBI:25317
synonym: "methylpropanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylmalonate" EXACT [UniProt:]
synonym: "C4H4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2/fC4H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIYVHBGGAOATLY-VEZUDAKPCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904597 "Beilstein Registry Number"
xref: Gmelin:142212 "Gmelin Registry Number"
xref: ChEBI:C02170 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15792
relationship: is_conjugate_base_of CHEBI:30861

[Term]
id: CHEBI:36191
name: hexenedioate
synonym: "hexenedioates" EXACT [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:16967
name: (Z)-5-oxohex-2-enedioate
alt_id: CHEBI:12416
alt_id: CHEBI:18817
alt_id: CHEBI:12038
synonym: "(2Z)-5-oxohex-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-5-oxohex-2-enedioate" EXACT [ChEBI:]
synonym: "gamma-oxalocrotonate" EXACT [ChEBI:]
synonym: "C6H4O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOEDHTCVMHDXRH-LTJBFKKZDP" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03453 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25781
relationship: is_conjugate_base_of CHEBI:32808

[Term]
id: CHEBI:36193
name: cyclohexadienedicarboxylate
synonym: "cyclohexadienedicarboxylates" EXACT [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:26092
name: phthalate
synonym: "phthalates" EXACT [ChEBI:]
is_a: CHEBI:28965

[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: "phthalate" RELATED [UniProt:]
synonym: "1,2-benzenedicarboxylate" EXACT [ChEBI:]
synonym: "C8H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNGIFLGASWRNHJ-YGCFTYOTCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3198-29-6 "CAS Registry Number"
xref: Beilstein:3906509 "Beilstein Registry Number"
xref: Gmelin:3530 "Gmelin Registry Number"
xref: ChEBI:c0181 "UM-BBD compID"
xref: ChEBI:C01606 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "benzene-1,4-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-benzenedicarboxylic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "terephthalate" EXACT [UniProt:]
synonym: "C8H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKEYFWRCBNTPAC-YGCFTYOTCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3590515 "Beilstein Registry Number"
xref: ChemIDplus:3198-30-9 "CAS Registry Number"
xref: Gmelin:328024 "Gmelin Registry Number"
xref: ChEBI:c0184 "UM-BBD compID"
xref: ChEBI:C06337 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "2-carboxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1/fC8H5O4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNGIFLGASWRNHJ-UMQCSPTJCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1876115 "Beilstein Registry Number"
xref: Gmelin:328025 "Gmelin Registry Number"
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" EXACT [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: "Sodium benzofuran isophthalate" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h47,49,51,53H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGJCNRLBGKEGEH-FYMGBCBLCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:124549-08-2 "CAS Registry Number"
is_a: CHEBI:38830
is_a: CHEBI:26092
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:36205
name: cyclobutanedicarboxylate
synonym: "cyclobutanedicarboxylates" EXACT [ChEBI:]
is_a: CHEBI:28965

[Term]
id: CHEBI:35690
name: cyclobutane-1,1-dicarboxylate(2-)
alt_id: CHEBI:614785
def: "A cyclobutanedicarboxylate that has formula C6H6O4." []
synonym: "cbdca" RELATED [IUPAC:]
synonym: "cyclobutane-1,1-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cbdca(2-)" EXACT [ChEBI:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1(CCC1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/p-2/fC6H6O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCQPAEQGAVNNIA-GHAJTLNACI" EXACT InChIKey [ChEBI:]
xref: Gmelin:405673 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:35694
is_a: CHEBI:36205

[Term]
id: CHEBI:24515
name: heptanedioate
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 dicarboxylate that has formula C11H8O5." []
synonym: "2-(3-carboxylatopropanoyl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-succinatobenzoate" EXACT [ChEBI:]
synonym: "2-succinylbenzoate" EXACT [UniProt:]
synonym: "2-Succinylbenzoate" EXACT [KEGG COMPOUND:]
synonym: "o-Succinylbenzoate" EXACT [KEGG COMPOUND:]
synonym: "Succinylbenzoate" EXACT [KEGG COMPOUND:]
synonym: "C11H8O5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC(=O)c1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H8O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIVWQNVQRXFZJB-RKNWCHHACG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02730 "KEGG COMPOUND"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:44788

[Term]
id: CHEBI:23836
name: diphenate(2-)
synonym: "[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H8O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWZCCUDJHOGOSO-GYPIVPGYCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:19283

[Term]
id: CHEBI:17560
name: 2,2'-iminodipropanoate
alt_id: CHEBI:11404
alt_id: CHEBI:19284
def: "A dicarboxylate that has formula C6H9NO4." []
synonym: "2,2'-azanediyldipropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-iminodipropanoate" EXACT [UniProt:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(NC(C)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-KBPPPRENCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:406411 "Gmelin Registry Number"
xref: ChEBI:C03210 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:857
relationship: has_functional_parent CHEBI:17272
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" EXACT [IUPAC:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N[C@@H](C)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H9NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-IJAVJBMJDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17560
relationship: is_conjugate_base_of CHEBI:37028

[Term]
id: CHEBI:19492
name: 2-hydroxychromene-2,8-dicarboxylate
is_a: CHEBI:39436
is_a: CHEBI:28965

[Term]
id: CHEBI:29780
name: isochorismate(2-)
def: "A dicarboxylate that has formula C10H8O6." []
synonym: "Isochorismate" EXACT [KEGG COMPOUND:]
synonym: "(5S,6S)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isochorismate" EXACT [UniProt:]
synonym: "C10H8O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H8O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTGWPRCCOQCMGE-LHPRKJFRDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8334070 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00885 "KEGG COMPOUND"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:17582

[Term]
id: CHEBI:50187
name: pamoate(2-)
def: "A dicarboxylate that has formula C23H14O6." []
synonym: "4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-methylenebis(3-hydroxy-2-naphthoate)" EXACT [ChEBI:]
synonym: "C23H14O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H14O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLJNZVDCPSBLRP-DZDUGSDUCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3917704 "Beilstein Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:50186

[Term]
id: CHEBI:31680
name: hydroxyzine pamoate
def: "A piperazinium salt that has formula C44H43ClN2O8." []
synonym: "Vistaril" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Hydroxyzyne pamoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H14O6.C21H29ClN2O2/h;23-24H/q-2;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASDOKGIIKXGMNB-RRFPMECBCQ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00557 "DrugBank"
xref: ChemIDplus:10246-75-0 "CAS Registry Number"
xref: KEGG DRUG:D01096 "KEGG DRUG"
is_a: CHEBI:46849
relationship: has_part CHEBI:5818
relationship: has_part CHEBI:50187

[Term]
id: CHEBI:30782
name: acetylenedicarboxylate(1-)
def: "A dicarboxylate 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-1/fC4HO4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTIVTFGABIZHHX-FNEPASJNCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3538404 "Beilstein Registry Number"
xref: Gmelin:533093 "Gmelin Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30781
relationship: is_conjugate_acid_of CHEBI:15357

[Term]
id: CHEBI:30719
name: citraconate(2-)
def: "A dicarboxylate that has formula C5H4O4." []
synonym: "Citraconate" EXACT [KEGG COMPOUND:]
synonym: "2-methylmaleate" RELATED [UniProt:]
synonym: "2-Methylmaleate" EXACT [KEGG COMPOUND:]
synonym: "C5H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C([O-])=O)=C(/C)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2-/fC5H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-HJEDPEKRDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02226 "KEGG COMPOUND"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:17626

[Term]
id: CHEBI:30803
name: isophthalate(2-)
def: "A dicarboxylate that has formula C8H4O4." []
synonym: "1,3-benzenedicarboxylate" EXACT [ChEBI:]
synonym: "benzene-1,3-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isophthalate" EXACT [IUPAC:]
synonym: "C8H4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/fC8H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQVIHTHCMHWDBS-YGCFTYOTCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:328933 "Gmelin Registry Number"
xref: Beilstein:3906186 "Beilstein Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30804

[Term]
id: CHEBI:50681
name: methotrexate(2-)
def: "A dicarboxylate 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)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H20N8O5/h25H,21-22H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBOZXECLQNJBKD-FRIDLIRADI" EXACT InChIKey [ChEBI:]
xref: Beilstein:6081035 "Beilstein Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:50680

[Term]
id: CHEBI:15594
name: 3-propylmalate(2-)
alt_id: CHEBI:20196
alt_id: CHEBI:11887
def: "A dicarboxylate that has formula C7H10O5." []
synonym: "2-hydroxy-3-propylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-propylsuccinate" EXACT [ChEBI:]
synonym: "3-propylmalate" EXACT [UniProt:]
synonym: "C7H10O5" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOLHYFQEDPGSHZ-XCBOGMRZCV" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02123 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17682
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:30850

[Term]
id: CHEBI:52438
name: temocillin(2-)
def: "A dicarboxylate 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N2O7S2/h17H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVCKFLJARNKCSS-KECIKLOUDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:51817

[Term]
id: CHEBI:16872
name: N-malonylanthranilate
alt_id: CHEBI:12514
alt_id: CHEBI:21747
alt_id: CHEBI:7302
def: "A dicarboxylate that has formula C10H7NO5." []
synonym: "2-[(carboxylatoacetyl)amino]benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-malonylanthranilate" EXACT [UniProt:]
synonym: "N-Malonylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)Nc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H7NO5/h11H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDSSCYCDBASEJQ-QCAUNWDKCU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03147 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:52430
is_a: CHEBI:28965

[Term]
id: CHEBI:18608
name: 5-methyltetrahydrofolate(2-)
def: "A 5-methyltetrahydrofolate that has formula C20H23N7O6." []
synonym: "(6S)-5-methyltetrahydrofolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H23N7O6/h23-24,26H,21H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNOVTXRBGFNYRX-GUTOPUFSDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:10132446 "Beilstein Registry Number"
is_a: CHEBI:20612
relationship: is_conjugate_base_of CHEBI:15641
is_a: CHEBI:28965

[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" EXACT SMILES [ChEBI:]
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:58948

[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" EXACT [ChEBI:]
synonym: "C23H14O11" RELATED FORMULA [ChEBI:]
synonym: "OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H14O11/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMZMKUWMOSJXDT-AVCQTPJOCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3659374 "Beilstein Registry Number"
is_a: CHEBI:28965
relationship: is_conjugate_base_of CHEBI:3922

[Term]
id: CHEBI:17128
name: adipate(2-)
alt_id: CHEBI:13744
alt_id: CHEBI:606594
alt_id: CHEBI:22264
def: "A dicarboxylate that has formula C6H8O4." []
synonym: "hexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2C(CH2)4CO2 dianion" EXACT [NIST Chemistry WebBook:]
synonym: "hexanedioic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "adipate dianion" EXACT [ChemIDplus:]
synonym: "adipate" EXACT [UniProt:]
synonym: "hexan-1,6-dicarboxylate" EXACT [ChEBI:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2/fC6H8O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNLRTRBMVRJNCN-ATKSVWAPCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:764-65-8 "CAS Registry Number"
xref: Beilstein:3904826 "Beilstein Registry Number"
xref: ChemIDplus:764-65-8 "CAS Registry Number"
xref: Gmelin:326743 "Gmelin Registry Number"
xref: UM-BBD:c0123 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:30833
is_a: CHEBI:28965

[Term]
id: CHEBI:15775
name: 3-oxoadipate(2-)
alt_id: CHEBI:11870
alt_id: CHEBI:20162
alt_id: CHEBI:1631
synonym: "3-oxohexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxoadipate" EXACT [UniProt:]
synonym: "3-Oxoadipate" EXACT [KEGG COMPOUND:]
synonym: "3-Keto-adipate" EXACT [KEGG COMPOUND:]
synonym: "C6H6O5" RELATED FORMULA [UM-BBD:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-]C(=O)CCC(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTGHRDFWYQHVFW-UHMHWBIGCB" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0100 "UM-BBD compID"
xref: KEGG COMPOUND:689-31-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00846 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17128
relationship: is_conjugate_base_of CHEBI:37440

[Term]
id: CHEBI:36180
name: butenedioate
alt_id: CHEBI:22956
alt_id: CHEBI:22957
def: "A 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/fC4H2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-KXWMQLMBCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:874013 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:37155
is_a: CHEBI:28965

[Term]
id: CHEBI:17479
name: enol-oxaloacetate
alt_id: CHEBI:12810
alt_id: CHEBI:23910
synonym: "(2Z)-2-hydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "enol-oxaloacetate" EXACT [UniProt:]
synonym: "2-Hydroxyethylenedicarboxylate" EXACT [KEGG COMPOUND:]
synonym: "hydroxyfumarate" EXACT [ChEBI:]
synonym: "C4H2O5" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C/C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1-/fC4H2O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWYVPFMHMJIBHE-HKIABHRCDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3942454 "Beilstein Registry Number"
xref: ChEBI:C02606 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36180
relationship: is_conjugate_acid_of CHEBI:28394

[Term]
id: CHEBI:29806
name: fumarate(2-)
alt_id: CHEBI:606592
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-)" EXACT [ChemIDplus:]
synonym: "fumarate" EXACT [UniProt:]
synonym: "FUMARATE" EXACT [MSDchem:]
synonym: "C4H2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+/fC4H2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-QLOODECJDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:142-42-7 "CAS Registry Number"
xref: Gmelin:325288 "Gmelin Registry Number"
xref: Beilstein:1861276 "Beilstein Registry Number"
xref: ChEBI:c0111 "UM-BBD compID"
xref: ChEBI:C00122 "KEGG COMPOUND"
xref: MSDchem:FMR "MSDchem"
is_a: CHEBI:36180
relationship: is_conjugate_base_of CHEBI:37154

[Term]
id: CHEBI:17795
name: dihydroxyfumarate(2-)
alt_id: CHEBI:14164
alt_id: CHEBI:23780
synonym: "(2E)-2,3-dihydroxybut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxyfumarate" EXACT [UniProt:]
synonym: "C4H2O6" RELATED FORMULA [ChEBI:]
synonym: "O\\C(C([O-])=O)=C(\\O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+/fC4H2O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZCOSCNPHJNQBP-PFECXPHJDP" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00975 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29806
relationship: is_conjugate_base_of CHEBI:4593

[Term]
id: CHEBI:36986
name: mesaconate(2-)
alt_id: CHEBI:11622
alt_id: CHEBI:19700
alt_id: CHEBI:14584
synonym: "(2E)-2-methylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mesaconate" EXACT [KEGG COMPOUND:]
synonym: "2-Methylfumarate" EXACT [KEGG COMPOUND:]
synonym: "methylfumarate" EXACT [ChEBI:]
synonym: "C\\C(=C/C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+/fC5H4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-LZMVGVCBDG" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01732 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29806
relationship: is_conjugate_base_of CHEBI:16600

[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" EXACT [IUPAC:]
synonym: "maleate" EXACT [UniProt:]
synonym: "C4H2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1-/fC4H2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-BZCYXABGDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3588415 "Beilstein Registry Number"
xref: Gmelin:49853 "Gmelin Registry Number"
is_a: CHEBI:36180
relationship: is_conjugate_base_of CHEBI:37156

[Term]
id: CHEBI:19703
name: 2-methylmaleate
relationship: has_functional_parent CHEBI:30780

[Term]
id: CHEBI:17081
name: dimethylmaleate(2-)
alt_id: CHEBI:14174
alt_id: CHEBI:4622
alt_id: CHEBI:23811
synonym: "(2Z)-2,3-dimethylbut-2-enedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylmaleate" EXACT [UniProt:]
synonym: "Dimethylmaleate" EXACT [KEGG COMPOUND:]
synonym: "C6H7O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C([O-])=O)=C(/C)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3-/fC6H6O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGBYBGVMDAPUIH-ZVRWWIOMDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:488-21-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00922 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30780
relationship: is_conjugate_base_of CHEBI:23812

[Term]
id: CHEBI:13997
name: citramalate(2-)
synonym: "citramalate" EXACT [UniProt:]
synonym: "2-methylmalate" EXACT [ChEBI:]
synonym: "2-hydroxy-2-methylsuccinate" EXACT [ChEBI:]
synonym: "2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/fC5H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-ZIIRYOLHCB" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36180
relationship: is_conjugate_base_of CHEBI:15584

[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" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-methylmalate" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxy-2-methylsuccinate" EXACT [IUPAC:]
synonym: "D-citramalate" EXACT [KEGG COMPOUND:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-XLCJTMSHDV" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02612 "KEGG COMPOUND"
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:10889
alt_id: CHEBI:30937
alt_id: CHEBI:11039
def: "A citramalate(2-) that has formula C5H6O5." []
synonym: "(S)-2-Methylmalate" EXACT [KEGG COMPOUND:]
synonym: "(3S)-Citramalate" EXACT [KEGG COMPOUND:]
synonym: "L-Citramalate" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-hydroxy-2-methylsuccinate" EXACT [ChEBI:]
synonym: "S-Citramalate" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-hydroxy-2-methylbutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-citramalate" EXACT [ChEBI:]
synonym: "C5H6O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@](O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-LCOJYEEQDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02614 "KEGG COMPOUND"
is_a: CHEBI:13997
relationship: is_conjugate_acid_of CHEBI:29003

[Term]
id: CHEBI:15357
name: acetylenedicarboxylate(2-)
alt_id: CHEBI:13716
alt_id: CHEBI:19487
def: "A dicarboxylate that has formula C4O4." []
synonym: "but-2-ynedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylenedicarboxylate" EXACT [UniProt:]
synonym: "2-butynedioate" EXACT [ChEBI:]
synonym: "C4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C#CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2/fC4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTIVTFGABIZHHX-XWJFBCFBCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:325291 "Gmelin Registry Number"
xref: Beilstein:3662972 "Beilstein Registry Number"
xref: ChEBI:C03248 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30782
is_a: CHEBI:28965

[Term]
id: CHEBI:30623
name: oxalate(2-)
alt_id: CHEBI:44820
alt_id: CHEBI:14702
alt_id: CHEBI:166003
alt_id: CHEBI:25729
def: "A dicarboxylate that has formula C2O4." []
synonym: "ox" EXACT [IUPAC:]
synonym: "ethanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanedioic acid, ion(2-)" EXACT [ChemIDplus:]
synonym: "OXALATE ION" EXACT [MSDchem:]
synonym: "oxalate" EXACT [UniProt:]
synonym: "C2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2/fC2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUBZPKHOEPUJKR-TURKCDITCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:2207 "Gmelin Registry Number"
xref: Beilstein:1905970 "Beilstein Registry Number"
xref: ChemIDplus:338-70-5 "CAS Registry Number"
xref: MSDchem:OXL "MSDchem"
xref: ChEBI:C00209 "KEGG COMPOUND"
xref: UM-BBD:c0017 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:46904
is_a: CHEBI:28965

[Term]
id: CHEBI:38710
name: thiomalate(2-)
synonym: "C4H4O4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38711
relationship: is_conjugate_base_of CHEBI:38708
relationship: is_conjugate_acid_of CHEBI:38715

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2/fC4H4O4S/h9h,5H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-VRNGDPQNCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:602203 "Gmelin Registry Number"
is_a: CHEBI:38710
relationship: is_tautomer_of CHEBI:38712

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTTXIFWBPRRYOG-HPMMRQCKDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38711
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H15N4O12P/h16H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAQGHJTUZRHGAC-QPCRYQHVDF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18319
is_a: CHEBI:58945
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H50N4O18/h48-49H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCJLWMXOOYZBTH-XBKITCSODK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18392
is_a: CHEBI:38711

[Term]
id: CHEBI:58497
name: N-acyl-L-aspartate(2-)
def: "Conjugate base of an N-acyl-L-aspartic acid." []
synonym: "C5H4NO5" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[C@H](NC([*])=O)C([O-])=O" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:21647
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-RKSPWZLADC" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27394
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H11NO6/h10H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTOKIEIBKARFSZ-HAFMDQAUDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38711
relationship: is_conjugate_base_of CHEBI:27657

[Term]
id: CHEBI:59165
name: balsalazide(2-)
def: "The dianion of balsalazide." []
synonym: "balsalazide dianion" EXACT [ChEBI:]
synonym: "5-[(E)-{4-[(2-carboxylatoethyl)carbamoyl]phenyl}diazenyl]-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H13N3O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1C([O-])=O)\\N=N\\c1ccc(cc1)C(=O)NCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC17H13N3O6/h18H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPOKCKJONYRRHP-LFKAOFLODT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8233491 "Beilstein Registry Number"
is_a: CHEBI:38711
relationship: is_conjugate_base_of CHEBI:267413

[Term]
id: CHEBI:58637
name: 2-hydroxy-6-oxonona-2,4,7-trienedioate
def: "Dicarboxylate anion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H6O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCJYZUFKKTYNLB-WWEIOTNYCI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31082
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H10O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-NSEYUADPDR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1277
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H10O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-HEDAIKAFDP" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:39564
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H10O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTOFKXZQQDSVFH-RUTREKKZDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38711
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H16N2O8S/h16H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXUSDMGLUJZNFO-WBTYKXRZDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6831373 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:41425
is_a: CHEBI:38711
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H11Cl2N3O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAMCCJASDLMTOO-KTBHNQOVCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38711
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H4O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCUIDTZCMREHG-SPHNKRNYDK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49030
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2/fC6H6O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMUKFRCHLYPKSR-UHMHWBIGCF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49075
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2/fC6H8O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-QHAWPZRYCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3665811 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:49077
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H6O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKFMEOHAOCKDOL-VSULVWPVDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15564
is_a: CHEBI:38711

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H52N7O24P2/h35-40H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLNOPSGEZLGFAH-ZDZCPJGADJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H36NO6S/h24H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJRMBXPQAMDCMG-WMDBDQOWDM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H6NO5/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-PHGWZIAJDU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H7NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGCPIKCAFSGNKM-IMEMDBDHCA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49194
is_a: CHEBI:35693

[Term]
id: CHEBI:35757
name: monocarboxylic acid anion
alt_id: CHEBI:3407
alt_id: CHEBI:25382
alt_id: CHEBI:13657
synonym: "Monocarboxylate" EXACT [KEGG COMPOUND:]
synonym: "Carboxylate" EXACT [KEGG COMPOUND:]
synonym: "monocarboxylic acid anions" EXACT [ChEBI:]
synonym: "monocarboxylates" EXACT [ChEBI:]
synonym: "monocarboxylate" EXACT [UniProt:]
synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00060 "KEGG COMPOUND"
is_a: CHEBI:29067

[Term]
id: CHEBI:30066
name: thioglycolate(1-)
alt_id: CHEBI:26966
alt_id: CHEBI:15236
def: "A monocarboxylic acid anion that has formula C2H3O2S." []
synonym: "mercaptoacetate" EXACT [ChEBI:]
synonym: "sulfanylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioglycolate" EXACT [UniProt:]
synonym: "C2H3O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1/fC2H3O2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWERGRDVMFNCDR-GDSBCGHHCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:324390 "Gmelin Registry Number"
xref: Beilstein:3903690 "Beilstein Registry Number"
is_a: CHEBI:35757
relationship: has_functional_parent CHEBI:29805
relationship: is_conjugate_base_of CHEBI:30065
relationship: is_conjugate_acid_of CHEBI:47869

[Term]
id: CHEBI:18071
name: (methylthio)acetate
alt_id: CHEBI:22059
alt_id: CHEBI:12773
alt_id: CHEBI:44116
synonym: "(methylsulfanyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-methylthioglycolate" EXACT [UniProt:]
synonym: "[METHYLTHIO]ACETATE" EXACT [MSDchem:]
synonym: "C3H5O2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGTBAIVLETUVCG-OPIDORINCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:323968 "Gmelin Registry Number"
xref: Beilstein:3661093 "Beilstein Registry Number"
xref: MSDchem:MTG "MSDchem"
relationship: is_conjugate_base_of CHEBI:47870
relationship: has_functional_parent CHEBI:30066

[Term]
id: CHEBI:30089
name: acetate
alt_id: CHEBI:40480
alt_id: CHEBI:22165
alt_id: CHEBI:13704
alt_id: CHEBI:165938
def: "A monocarboxylic acid anion that has formula C2H3O2." []
synonym: "acetic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "CH3-COO(-)" EXACT [IUPAC:]
synonym: "Azetat" EXACT [ChEBI:]
synonym: "Ethanoat" EXACT [ChEBI:]
synonym: "ethanoate" EXACT [ChEBI:]
synonym: "MeCO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "ACETATE ION" EXACT [MSDchem:]
synonym: "acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetate" EXACT [UniProt:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
synonym: "CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTBSBXVTEAMEQO-KSORUIRRCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1379 "Gmelin Registry Number"
xref: Beilstein:1901470 "Beilstein Registry Number"
xref: ChemIDplus:71-50-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:71-50-1 "CAS Registry Number"
xref: MSDchem:ACT "MSDchem"
xref: ChEBI:C00033 "KEGG COMPOUND"
xref: ChEBI:c0050 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:15366
is_a: CHEBI:35757

[Term]
id: CHEBI:23123
name: chloroacetate
synonym: "[O-]C(=O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2ClO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOCAUTSVDIKZOP-CFPGYYOACP" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27869
relationship: has_functional_parent CHEBI:30089

[Term]
id: CHEBI:28240
name: dichloroacetate
alt_id: CHEBI:23694
alt_id: CHEBI:212872
synonym: "dichloroacetate ion" EXACT [ChemIDplus:]
synonym: "dichloroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloracetate" EXACT [ChemIDplus:]
synonym: "dichloroacetic acid ion(1-)" EXACT [ChemIDplus:]
synonym: "C2HCl2O2" RELATED FORMULA [ChemIDplus:]
synonym: "[O-]C(=O)C(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HCl2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXTHNDFMNIQAHM-LUGZKVCACF" EXACT InChIKey [ChEBI:]
xref: Gmelin:200685 "Gmelin Registry Number"
xref: ChemIDplus:13425-80-4 "CAS Registry Number"
xref: ChemIDplus:3903873 "Beilstein Registry Number"
xref: ChEBI:c0012 "UM-BBD compID"
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:36386

[Term]
id: CHEBI:27455
name: trichloroacetate
alt_id: CHEBI:27094
synonym: "trichloroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloroacetate(1-)" EXACT [ChemIDplus:]
synonym: "trichloroacetic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "C2Cl3O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2Cl3O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNJBWRMUSHSURL-SDRREYKSCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:200855 "Gmelin Registry Number"
xref: Beilstein:3588433 "Beilstein Registry Number"
xref: ChemIDplus:14357-05-2 "CAS Registry Number"
xref: ChEBI:c0016 "UM-BBD compID"
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:30956

[Term]
id: CHEBI:23715
name: difluoroacetate
synonym: "difluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2CHCO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "C2HF2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1/fC2HF2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBWZKZYHONABLN-LGFGRQIDCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3536875 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:83193-04-8 "CAS Registry Number"
xref: Gmelin:324480 "Gmelin Registry Number"
xref: UM-BBD:c0800 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:23716
relationship: has_functional_parent CHEBI:30089

[Term]
id: CHEBI:18172
name: fluoroacetate
alt_id: CHEBI:24063
alt_id: CHEBI:14273
def: "A monocarboxylic acid anion that has formula C2H2FO2." []
synonym: "fluoroacetic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "FCH2CO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "fluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoroacetate" EXACT [UniProt:]
synonym: "C2H2FO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1/fC2H2FO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEWYKACRFQMRMB-HBUFIHNSCU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:513-62-2 "CAS Registry Number"
xref: Gmelin:323482 "Gmelin Registry Number"
xref: ChemIDplus:513-62-2 "CAS Registry Number"
xref: Beilstein:3536125 "Beilstein Registry Number"
xref: ChEBI:C06108 "KEGG COMPOUND"
xref: ChEBI:c0801 "UM-BBD compID"
relationship: has_functional_parent CHEBI:30089
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30775

[Term]
id: CHEBI:27110
name: trifluoroacetate
synonym: "tfa" EXACT [IUPAC:]
synonym: "CF3COO(-)" EXACT [ChEBI:]
synonym: "CF3CO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "trifluoroacetic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "trifluoroacetate" EXACT [ChEBI:]
synonym: "trifluoroacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2F3O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1/fC2F3O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTQVDTLACAAQTR-DUIOPAGECF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14477-72-6 "CAS Registry Number"
xref: Gmelin:82342 "Gmelin Registry Number"
xref: ChemIDplus:14477-72-6 "CAS Registry Number"
xref: UM-BBD:c0799 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:45892
relationship: has_functional_parent CHEBI:30089

[Term]
id: CHEBI:16237
name: 4-chlorophenylacetate
alt_id: CHEBI:11975
alt_id: CHEBI:11976
alt_id: CHEBI:20342
synonym: "(4-chlorophenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDPKJZJVTHSESZ-XDESFLCXCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3665314 "Beilstein Registry Number"
xref: ChEBI:c0385 "UM-BBD compID"
xref: ChEBI:C03077 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:30749

[Term]
id: CHEBI:28440
name: (2,6-dihydroxyphenyl)acetate
alt_id: CHEBI:19400
synonym: "(2,6-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dihydroxyphenylacetate" EXACT [KEGG COMPOUND:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(O)c1CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CROCAQYJJNCZQH-UICIYXCWCO" EXACT InChIKey [ChEBI:]
xref: ChEBI:C06207 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:952

[Term]
id: CHEBI:16169
name: homogentisate
alt_id: CHEBI:24615
alt_id: CHEBI:11452
alt_id: CHEBI:14410
synonym: "(2,5-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)c(CC([O-])=O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGMNYECMUMZDDF-UICIYXCWCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3668593 "Beilstein Registry Number"
xref: ChEBI:C00544 "KEGG COMPOUND"
xref: ChEBI:c0108 "UM-BBD compID"
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:44747

[Term]
id: CHEBI:28139
name: bis(4-chlorophenyl)acetate
alt_id: CHEBI:3118
alt_id: CHEBI:22891
relationship: has_functional_parent CHEBI:30089

[Term]
id: CHEBI:18401
name: phenylacetate
alt_id: CHEBI:14779
alt_id: CHEBI:25975
synonym: "2-phenylethanoate" EXACT [ChEBI:]
synonym: "phenylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylacetate" EXACT [UniProt:]
synonym: "C8H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLJVXDMOQOGPHL-CAGLWTAICB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3539899 "Beilstein Registry Number"
xref: Gmelin:327522 "Gmelin Registry Number"
xref: UM-BBD:c0211 "UM-BBD compID"
relationship: has_functional_parent CHEBI:30089
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
synonym: "(3,4-dihydroxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "homoprotocatechuate" EXACT [ChEBI:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC([O-])=O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFFZDZCDUFSOFZ-UICIYXCWCR" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0272 "UM-BBD compID"
xref: ChEBI:C01161 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:41941
relationship: has_functional_parent CHEBI:18401

[Term]
id: CHEBI:25147
name: mandelate
def: "A hydroxy monocarboxylic acid anion that has formula C8H7O3." []
synonym: "alpha-hydroxybenzeneacetate" EXACT [ChEBI:]
synonym: "alpha-hydroxybenzeneacetic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mandelate ion" EXACT [ChemIDplus:]
synonym: "2-hydroxy-2-(4-hydroxyphenyl)acetate" EXACT [ChEBI:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-QAWVUHKJCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4135334 "Beilstein Registry Number"
xref: Beilstein:3905858 "Beilstein Registry Number"
xref: ChemIDplus:769-61-9 "CAS Registry Number"
xref: Gmelin:328159 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:35825
is_a: CHEBI:36059

[Term]
id: CHEBI:32382
name: (R)-mandelate
alt_id: CHEBI:198765
alt_id: CHEBI:18688
alt_id: CHEBI:11004
def: "A mandelate that has formula C8H7O3." []
synonym: "(R)-2-Hydroxy-2-phenylacetate" EXACT [KEGG COMPOUND:]
synonym: "(2R)-hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Mandelate" EXACT [KEGG COMPOUND:]
synonym: "(R)-mandelate" EXACT [UniProt:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](C([O-])=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-AZGWGMLWDY" EXACT InChIKey [ChEBI:]
xref: Gmelin:328161 "Gmelin Registry Number"
xref: UM-BBD:611-71-2 "CAS Registry Number"
xref: ChEBI:c0153 "UM-BBD compID"
xref: ChEBI:C01983 "KEGG COMPOUND"
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:11034
alt_id: CHEBI:18786
alt_id: CHEBI:144435
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-PZGQCGCXDH" EXACT InChIKey [ChEBI:]
xref: Gmelin:328160 "Gmelin Registry Number"
xref: UM-BBD:17199-29-0 "CAS Registry Number"
xref: ChEBI:C01984 "KEGG COMPOUND"
xref: ChEBI:c0154 "UM-BBD compID"
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" EXACT [ChEBI:]
synonym: "2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methoxy-4-hydroxymandelate" EXACT [KEGG COMPOUND:]
synonym: "C9H9O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGQCWMIAEPEHNQ-GGMDSJJACR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05584 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25147
is_a: CHEBI:36059

[Term]
id: CHEBI:32804
name: 4-hydroxymandelate
alt_id: CHEBI:20409
alt_id: CHEBI:12008
synonym: "4-hydroxymandelate" EXACT [UniProt:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "OC(C([O-])=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-UICIYXCWCI" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:25147
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-SPORPDPJDK" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05343 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17210
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:11052
alt_id: CHEBI:18757
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-XFVPLONCDA" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03198 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:27996
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: "glycolate" EXACT [UniProt:]
synonym: "C2H3O3" RELATED FORMULA [ChEBI:]
synonym: "OCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1/fC2H3O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMRFAOFKBGASW-JQPLSFRQCG" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00160 "KEGG COMPOUND"
xref: ChEBI:c0008 "UM-BBD compID"
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:30089
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
synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetate" EXACT [UM-BBD:]
synonym: "C10H13O3" RELATED FORMULA [UM-BBD:]
synonym: "CC1=CC(=O)C(CC([O-])=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H13O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJJNLVMCZZZXFW-WGLHHKCGCE" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0410 "UM-BBD compID"
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:28045

[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" EXACT [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" EXACT [UM-BBD:]
synonym: "C6H4O7S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H4O7S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEEOYKXHMIPYQX-JUQCCBSQCT" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0553 "UM-BBD compID"
is_a: CHEBI:33554
relationship: has_functional_parent CHEBI:30089
is_a: CHEBI:50523

[Term]
id: CHEBI:48999
name: 4-hydroxyphenylacetate
synonym: "Oc1ccc(CC([O-])=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQXPVVBIMDBYFF-QAWVUHKJCQ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:30089
relationship: is_conjugate_base_of CHEBI:18101

[Term]
id: CHEBI:17272
name: propionate
alt_id: CHEBI:14903
alt_id: CHEBI:606521
alt_id: CHEBI:26290
def: "A monocarboxylic acid anion that has formula C3H5O2." []
synonym: "propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "EtCO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "propanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "CH3-CH2-COO(-)" EXACT [IUPAC:]
synonym: "propionate" EXACT [IUPAC:]
synonym: "propanoate" RELATED [UniProt:]
synonym: "C3H5O2" RELATED FORMULA [ChEBI:]
synonym: "CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1/fC3H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBDQKXXYIPTUBI-SVIXXEJVCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:72-03-7 "CAS Registry Number"
xref: Beilstein:3587503 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:72-03-7 "CAS Registry Number"
xref: Gmelin:1820 "Gmelin Registry Number"
xref: ChEBI:c0277 "UM-BBD compID"
xref: ChEBI:C00163 "KEGG COMPOUND"
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:30768

[Term]
id: CHEBI:17000
name: tropate
alt_id: CHEBI:15268
alt_id: CHEBI:27156
synonym: "3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tropate" EXACT [UniProt:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "OCC(C([O-])=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-IXJKMYCHCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:329096 "Gmelin Registry Number"
xref: KEGG COMPOUND:552-63-6 "CAS Registry Number"
xref: KEGG COMPOUND:529-64-6 "CAS Registry Number"
xref: ChEBI:C01456 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17272
relationship: is_conjugate_base_of CHEBI:30765

[Term]
id: CHEBI:15361
name: pyruvate
alt_id: CHEBI:537642
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-)" EXACT [ChemIDplus:]
synonym: "pyruvate" EXACT [UniProt:]
synonym: "2-oxopropanoate" RELATED [ChEBI:]
synonym: "C3H3O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/fC3H3O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCTONWCANYUPML-MAWCHIHOCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:57-60-3 "CAS Registry Number"
xref: Gmelin:2502 "Gmelin Registry Number"
xref: Beilstein:3587721 "Beilstein Registry Number"
xref: ChEBI:c0159 "UM-BBD compID"
xref: ChEBI:C00022 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:32816
relationship: has_functional_parent CHEBI:17272
is_a: CHEBI:35179

[Term]
id: CHEBI:19602
name: 2-hydroxy-3-carboxybenzylidenepyruvate
relationship: has_functional_parent CHEBI:15361

[Term]
id: CHEBI:19603
name: 2-hydroxy-3-methylbenzylidenepyruvate
relationship: has_functional_parent CHEBI:15361

[Term]
id: CHEBI:27040
name: trans-2-carboxybenzylidenepyruvate
relationship: has_functional_parent CHEBI:15361

[Term]
id: CHEBI:17180
name: 3-hydroxypyruvate
alt_id: CHEBI:14425
alt_id: CHEBI:20082
alt_id: CHEBI:11837
def: "A hydroxy monocarboxylic acid anion that has formula C3H3O4." []
synonym: "3-hydroxy-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1/fC3H3O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHDDCCUIIUWNGJ-JHGBPLBNCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904014 "Beilstein Registry Number"
xref: ChEBI:C00168 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15361
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 that has formula C3H2O7P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O7P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFLUCDOSQPJJBE-AGIIQXPICZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03232 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15361
is_a: CHEBI:36952

[Term]
id: CHEBI:17271
name: 3-phosphonatopyruvate(3-)
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" EXACT [ChEBI:]
synonym: "3-phosphonopyruvate" EXACT [UniProt:]
synonym: "C3H2O6P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O6P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHDDAVCOAOFSLD-POMSJFTDCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6201899 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15361
relationship: has_functional_parent CHEBI:16215
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
synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(4-Bromophenyl)-mercaptopyruvate" EXACT [KEGG COMPOUND:]
synonym: "S-(4-bromophenyl)sulfanylpyruvate" EXACT [ChEBI:]
synonym: "S-(4-bromophenyl)-mercaptopyruvate" EXACT [UniProt:]
synonym: "C9H6BrO3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CSc1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1/fC9H6BrO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJDFZNIKGFGPCR-WGUSRVMPCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04264 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15361
relationship: is_conjugate_base_of CHEBI:8934
relationship: has_functional_parent CHEBI:3179

[Term]
id: CHEBI:29055
name: 3,4-dihydroxyphenylpyruvate
alt_id: CHEBI:19890
alt_id: CHEBI:11698
synonym: "(3,4-dihydroxyphenyl)(oxo)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoate" EXACT [ChEBI:]
synonym: "3,4-dihydroxyphenylpyruvate" EXACT [UniProt:]
synonym: "C9H7O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQQFFJFGLSKYIR-GPEOLBJTCN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15361
relationship: is_conjugate_base_of CHEBI:19891

[Term]
id: CHEBI:18005
name: keto-phenylpyruvate
alt_id: CHEBI:14784
alt_id: CHEBI:12821
alt_id: CHEBI:606551
alt_id: CHEBI:26007
synonym: "2-oxo-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenyl-2-oxopropanoate" EXACT [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTNMPGBKDVTSJY-KSBNDFKWCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:847922 "Gmelin Registry Number"
xref: Beilstein:3944391 "Beilstein Registry Number"
xref: ChEBI:C00166 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15361
relationship: is_conjugate_base_of CHEBI:30851

[Term]
id: CHEBI:36242
name: 3-(4-hydroxyphenyl)pyruvate
alt_id: CHEBI:20425
alt_id: CHEBI:606561
alt_id: CHEBI:12016
alt_id: CHEBI:11725
alt_id: CHEBI:11727
synonym: "3-(4-hydroxyphenyl)-2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-Hydroxyphenyl)pyruvate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "C9H7O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)C([O-])=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1/fC9H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKADPXVIOXHVKN-XECKGPEYCZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0235 "UM-BBD compID"
xref: ChEBI:C01179 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15361
relationship: is_conjugate_base_of CHEBI:15999

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1/fC3H2FO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXABZTLXNODUTD-IGUBYZQRCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4858545 "Beilstein Registry Number"
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:55521
relationship: has_functional_parent CHEBI:15361

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H14NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBEYDEWBSPTABU-ZQKBJFNNCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38468
relationship: is_conjugate_base_of CHEBI:55519
relationship: has_functional_parent CHEBI:15361

[Term]
id: CHEBI:57278
name: 3-acylpyruvate
def: "The conjugate base of a 3-acylpyruvic acid." []
synonym: "3-acylpyruvates" EXACT [ChEBI:]
synonym: "C4H2O4R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)CC([*])=O" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:1447
is_a: CHEBI:35979
relationship: has_functional_parent CHEBI:15361

[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-Hydroxypropionate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxypropanoate" RELATED [UniProt:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "OCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1/fC3H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALRHLSYJTWAHJZ-HXXTUCMACQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3903725 "Beilstein Registry Number"
xref: Gmelin:324424 "Gmelin Registry Number"
xref: ChEBI:C01013 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17272
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" EXACT [ChemIDplus:]
synonym: "2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxypropanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "MeCH(OH)CO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/fC3H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-HXXTUCMACT" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01432 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:113-21-3 "CAS Registry Number"
xref: Beilstein:3587719 "Beilstein Registry Number"
xref: Gmelin:240074 "Gmelin Registry Number"
xref: ChemIDplus:113-21-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17272
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" EXACT [ChEBI:]
synonym: "D-2-hydroxypropanoate" EXACT [ChEBI:]
synonym: "D-2-hydroxypropionate" EXACT [ChEBI:]
synonym: "(R)-lactate" EXACT [UniProt:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1/fC3H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-LZZXSPDODK" EXACT InChIKey [ChEBI:]
xref: Gmelin:362716 "Gmelin Registry Number"
xref: Beilstein:4655978 "Beilstein Registry Number"
xref: ChEBI:C00256 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16651
relationship: is_conjugate_base_of CHEBI:42111
is_a: CHEBI:24996

[Term]
id: CHEBI:15597
name: (2R)-2-O-phosphonato-3-sulfonatolactate
alt_id: CHEBI:11648
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC3H3O9PS/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=CABHHUMGNFUZCZ-RAVWLNGRDC" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16004
relationship: is_conjugate_base_of CHEBI:32896

[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" EXACT [UM-BBD:]
synonym: "(2S)-2-hydroxypropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/fC3H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-DJZLQDOCDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4655977 "Beilstein Registry Number"
xref: Gmelin:324523 "Gmelin Registry Number"
xref: ChEBI:c0152 "UM-BBD compID"
xref: ChEBI:C00186 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16004
relationship: is_conjugate_base_of CHEBI:422
is_a: CHEBI:24996

[Term]
id: CHEBI:24773
name: 3-(imidazol-5-yl)lactate
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7N2O3/h8H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACZFBYCNAVEFLC-MJIXWHMQCZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05568 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:27487
relationship: has_functional_parent CHEBI:24996

[Term]
id: CHEBI:17282
name: 3-(indol-3-yl)lactate
alt_id: CHEBI:5916
alt_id: CHEBI:24812
alt_id: CHEBI:14453
synonym: "2-hydroxy-3-(1H-indol-3-yl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indolelactate" EXACT [KEGG COMPOUND:]
synonym: "indole-3-lactate" EXACT [ChEBI:]
synonym: "indolelactate" EXACT [UniProt:]
synonym: "C11H10NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1c[nH]c2ccccc12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H10NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-SEEZPFEWCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02043 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:24813
relationship: has_functional_parent CHEBI:24996

[Term]
id: CHEBI:27524
name: 3-(6-hydroxyindol-3-yl)lactate
alt_id: CHEBI:20728
alt_id: CHEBI:2192
synonym: "6-hydroxyindole-3-lactate" EXACT [ChEBI:]
synonym: "6-Hydroxyindolelactate" EXACT [KEGG COMPOUND:]
synonym: "C11H10NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H10NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVXYTCLWWRPFPW-YIICPRIICV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05657 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:24996
relationship: is_conjugate_base_of CHEBI:36665

[Term]
id: CHEBI:28580
name: 3-mercaptolactate
alt_id: CHEBI:20102
alt_id: CHEBI:1572
relationship: has_functional_parent CHEBI:24996

[Term]
id: CHEBI:36659
name: 3-(4-hydroxyphenyl)lactate
alt_id: CHEBI:19932
alt_id: CHEBI:11726
alt_id: CHEBI:606552
synonym: "3-(4-Hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:]
synonym: "p-Hydroxyphenyllactate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenyllactate" EXACT [KEGG COMPOUND:]
synonym: "3-(4-hydroxyphenyl)lactate" EXACT [UniProt:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccc(O)cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-MKEBJEERCU" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03672 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:24996
relationship: is_conjugate_base_of CHEBI:17385

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-IOUPDLAODF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03964 "KEGG COMPOUND"
is_a: CHEBI:36659
relationship: is_conjugate_base_of CHEBI:16003

[Term]
id: CHEBI:8100
name: 3-phenyllactate
synonym: "2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-IXJKMYCHCV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:24996
relationship: is_conjugate_base_of CHEBI:25998

[Term]
id: CHEBI:11009
name: (R)-3-phenyllactate
def: "A 3-phenyllactate that has formula C9H9O3." []
synonym: "(R)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-HYVNGQRKDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:8100
relationship: is_conjugate_base_of CHEBI:32978
relationship: is_enantiomer_of CHEBI:32979

[Term]
id: CHEBI:32979
name: (S)-3-phenyllactate
def: "A 3-phenyllactate that has formula C9H9O3." []
synonym: "(2S)-2-hydroxy-3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-NITLEFLUDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5740554 "Beilstein Registry Number"
is_a: CHEBI:8100
relationship: is_enantiomer_of CHEBI:11009
relationship: is_conjugate_base_of CHEBI:43065

[Term]
id: CHEBI:48944
name: isobutyrate
alt_id: CHEBI:11627
alt_id: CHEBI:25334
def: "A branched-chain saturated fatty acid anion that has formula C4H7O2." []
synonym: "2-methylpropanoate" RELATED [UniProt:]
synonym: "2-methylpropanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutanoate" EXACT [ChEBI:]
synonym: "iPrCO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "methylpropanoate" EXACT [ChEBI:]
synonym: "C4H7O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1/fC4H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQNPFQTWMSNSAP-PAXZUDBGCG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5711-69-3 "CAS Registry Number"
xref: Gmelin:324364 "Gmelin Registry Number"
xref: UM-BBD:c0383 "UM-BBD compID"
xref: Beilstein:3903644 "Beilstein Registry Number"
xref: ChemIDplus:5711-69-3 "CAS Registry Number"
is_a: CHEBI:58951
is_a: CHEBI:58956
relationship: has_functional_parent CHEBI:17272
relationship: is_conjugate_base_of CHEBI:16135

[Term]
id: CHEBI:19641
name: 2-hydroxyisobutyrate
relationship: has_functional_parent CHEBI:48944
is_a: CHEBI:36059

[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" EXACT [ChEBI:]
synonym: "alpha,beta-dihydroxyisobutyrate" EXACT [ChEBI:]
synonym: "2,3-Dihydroxy-2-methyl propionate" EXACT [UM-BBD:]
synonym: "C4H7O4" RELATED FORMULA [UM-BBD:]
synonym: "CC(O)(CO)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1/fC4H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGADNPLBVRLJGD-VLJSHKMECC" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0521 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17272
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:36532

[Term]
id: CHEBI:33190
name: 3-oxopropanoate
alt_id: CHEBI:20180
alt_id: CHEBI:14564
alt_id: CHEBI:11877
def: "A 3-oxo monocarboxylic acid anion that has formula C3H3O3." []
synonym: "formylacetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/p-1/fC3H3O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAKURXIZZOAYBC-MAWCHIHOCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1997238 "Gmelin Registry Number"
xref: ChEBI:c0287 "UM-BBD compID"
xref: ChEBI:C00222 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17272
is_a: CHEBI:35973
relationship: is_conjugate_base_of CHEBI:17960

[Term]
id: CHEBI:19960
name: 3-amino-3-(4-hydroxyphenyl)propanoate
relationship: is_conjugate_base_of CHEBI:16939
relationship: has_functional_parent CHEBI:17272

[Term]
id: CHEBI:28403
name: 2-hydroxy-3-(4-hydroxyphenyl)propanoate
alt_id: CHEBI:19598
alt_id: CHEBI:1117
relationship: has_functional_parent CHEBI:17272
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:19600

[Term]
id: CHEBI:16331
name: phloretate
alt_id: CHEBI:19933
alt_id: CHEBI:14786
synonym: "3-(4-hydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-hydroxyphenyl)propanate" EXACT [ChEBI:]
synonym: "phloretate" EXACT [UniProt:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CCC([O-])=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMHMNPHRMNGLLB-IXJKMYCHCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1785227 "Gmelin Registry Number"
xref: ChEBI:C01744 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17272
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" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-3-phenylacrylate" EXACT [ChEBI:]
synonym: "2-hydroxy-3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "enol-phenylpyruvate" EXACT [UniProt:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEDGUGJNLNLJSR-KSBNDFKWCM" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02763 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17272
relationship: is_conjugate_base_of CHEBI:32815
is_a: CHEBI:36059

[Term]
id: CHEBI:11805
name: 3-hydroxy-2-methylpropanoate
def: "A hydroxy monocarboxylic acid anion that has formula C4H7O3." []
synonym: "3-Hydroxy-2-methylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxyisobutyrate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-2-methylpropanoate" EXACT [UniProt:]
synonym: "3-hydroxy-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-2-methylpropionate" EXACT [ChEBI:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBXBTMSZEOQQDU-PEBFBRNQCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01188 "KEGG COMPOUND"
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:18064
relationship: has_functional_parent CHEBI:17272

[Term]
id: CHEBI:46951
name: 3-(2,3-dihydroxyphenyl)propanoate
alt_id: CHEBI:19918
alt_id: CHEBI:11713
synonym: "2,3-Dihydroxyphenylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2,3-dihydroxyphenyl)propanoate" EXACT [UniProt:]
synonym: "C9H9O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(CCC([O-])=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZDSXQJWBGMRLU-MKEBJEERCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04044 "KEGG COMPOUND"
xref: Beilstein:7374461 "Beilstein Registry Number"
xref: ChEBI:c0423 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17272
relationship: is_conjugate_base_of CHEBI:18136

[Term]
id: CHEBI:46957
name: 3-(2-hydroxyphenyl)propanoate
alt_id: CHEBI:14578
alt_id: CHEBI:11719
synonym: "3-(2-Hydroxyphenyl)propionate" EXACT [UM-BBD:]
synonym: "2-Hydroxyphenylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "Melilotate" EXACT [ChEBI:]
synonym: "C9H9O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJBDUOMQLFKVQC-IXJKMYCHCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905812 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01198 "KEGG COMPOUND"
xref: UM-BBD:c0398 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17272
relationship: is_conjugate_base_of CHEBI:16104

[Term]
id: CHEBI:49016
name: 3-(methylthio)propionate
def: "A monocarboxylic acid anion that has formula C4H7O2S." []
synonym: "3-methylthiopropanoate" EXACT [ChEBI:]
synonym: "3-(methylsulfanyl)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAOMCZAIALVUPA-ZFNUXTLACX" EXACT InChIKey [ChEBI:]
xref: Beilstein:7125938 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17272
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:1438

[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" EXACT [UniProt:]
synonym: "C3H7N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/t2-/m0/s1/fC3H7N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-QVWYWFNHDM" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17272
relationship: is_conjugate_base_of CHEBI:16303
relationship: has_functional_parent CHEBI:32431
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H10NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-TUXPCXFSDP" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17272
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H16NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUWWQOPSMGVQAG-CJZVUDGSDK" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17272
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/p-1/t2-/m1/s1/fC3H4FO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYIAUFVPRSSBGY-UOGYSUAIDV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17272
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" EXACT [ChEBI:]
synonym: "C3H4O2R" RELATED FORMULA [ChEBI:]
synonym: "CC([*])C([O-])=O" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16333
is_a: CHEBI:29067
relationship: has_functional_parent CHEBI:17272

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H15O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCYXGVJUZBKJAI-SYQPCRQACU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:583580
relationship: has_functional_parent CHEBI:17272

[Term]
id: CHEBI:35902
name: oxo monocarboxylic acid anion
alt_id: CHEBI:35901
alt_id: CHEBI:35178
synonym: "oxo monocarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:35903
is_a: CHEBI:35757

[Term]
id: CHEBI:35973
name: 3-oxo monocarboxylic acid anion
synonym: "3-oxo monocarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:19680
name: 2-methylacetoacetate
synonym: "2-methyl-3-oxobutyrate" EXACT [ChEBI:]
synonym: "2-methyl-3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CC(C(C)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCXJINGJZAOJHR-SLYSZZATCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5246120 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17968
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:13048
alt_id: CHEBI:6156
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-3-oxobutanoate" EXACT [UniProt:]
synonym: "L-2-Amino-acetoacetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1/fC4H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAUCHDKDCUROAO-YCXPUFCUDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03508 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:40673
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:33558
is_a: CHEBI:35973

[Term]
id: CHEBI:17982
name: 6-acetamido-3-oxohexanoate
alt_id: CHEBI:20154
alt_id: CHEBI:20692
alt_id: CHEBI:12203
def: "A 3-oxo monocarboxylic acid anion that has formula C8H12NO4." []
synonym: "6-acetamido-3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-acetamido-3-oxohexanoate" EXACT [UniProt:]
synonym: "C8H12NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H12NO4/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GICCYAKQXAHHKY-DMPYQWKVCV" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03682 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17120
is_a: CHEBI:35973
relationship: is_conjugate_base_of CHEBI:2165

[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 [KEGG COMPOUND:]
synonym: "3-oxododecanoate" EXACT [UniProt:]
synonym: "C12H21O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1/fC12H21O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZHSPYMHDVROSM-MYFVGICKCR" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02367 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18262
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-acetyl-2-hydroxybutyrate" EXACT [ChEBI:]
synonym: "(S)-2-Hydroxy-2-ethyl-3-oxobutanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1/fC6H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUQLHQFKACOHNZ-HTGSDEMPDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06006 "KEGG COMPOUND"
xref: Beilstein:3604112 "Beilstein Registry Number"
is_a: CHEBI:35973
relationship: has_functional_parent CHEBI:17968
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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H23O13/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRCBYTZZZFFKEN-XAJLRYPHDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28556
is_a: CHEBI:35973

[Term]
id: CHEBI:58671
name: L-alpha-formylglycinate
def: "Conjugate base of L-alpha-formylglycine." []
synonym: "(2S)-2-amino-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxo-L-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/p-1/t2-/m0/s1/fC3H4NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMTCKNXTTXDPJX-YFQNJMNDDU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37012
is_a: CHEBI:35973
is_a: CHEBI:33558

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-1/fC4H5N2O4/h6H,5H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCUUMUFWVSUBOL-LBRANISWCR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYPXGAVDTZXOLE-COWYDQMHDN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15567
is_a: CHEBI:36059
is_a: CHEBI:35973

[Term]
id: CHEBI:35974
name: 4-oxo monocarboxylic acid anion
synonym: "4-oxo monocarboxylic acid anions" EXACT [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" EXACT [ChEBI:]
synonym: "4-oxocyclohexanecarboxylate" EXACT [UniProt:]
synonym: "C7H9O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCC(=O)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1/fC7H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWLXUYGCLDGHJJ-AZFXWXLVCI" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03767 "KEGG COMPOUND"
is_a: CHEBI:35974
relationship: has_functional_parent CHEBI:27804

[Term]
id: CHEBI:35975
name: 5-oxo monocarboxylic acid anion
synonym: "5-oxo monocarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:20051
name: 3-hydroxy-5-oxohexanoate
synonym: "CC(=O)CC(O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1/fC6H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=APWDZEIBFNZVND-FNHVGDDGCF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17120
is_a: CHEBI:35975
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:37032

[Term]
id: CHEBI:12154
name: 5-oxohexanoate
def: "A 5-oxo monocarboxylic acid anion that has formula C6H9O3." []
synonym: "5-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-ketocaproate" EXACT [ChEBI:]
synonym: "4-acetylbutyrate" EXACT [ChEBI:]
synonym: "delta-oxocaproate" EXACT [ChEBI:]
synonym: "5-ketohexanoate" EXACT [ChEBI:]
synonym: "5-oxohexanoate" EXACT [UniProt:]
synonym: "gamma-Acetylbutyrate" EXACT [ChEBI:]
synonym: "5-ketocaproate" EXACT [ChEBI:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGTZCLMLSSAXLD-NXDDVFAVCF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15888
relationship: has_functional_parent CHEBI:17120
is_a: CHEBI:35975

[Term]
id: CHEBI:16120
name: 5-oxopentanoate
alt_id: CHEBI:24328
alt_id: CHEBI:14323
alt_id: CHEBI:12156
alt_id: CHEBI:20623
def: "A 5-oxo monocarboxylic acid anion that has formula C5H7O3." []
synonym: "5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxovalerate" EXACT [ChEBI:]
synonym: "glutarate semialdehyde" EXACT [UniProt:]
synonym: "5-oxopentanoate" EXACT [UniProt:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1/fC5H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBKPPDYGFUZOAJ-SLYSZZATCH" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03273 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:31011
is_a: CHEBI:35975
relationship: is_conjugate_base_of CHEBI:39153
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H17O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNJFBWYDHIGLCU-SADCSKEZDK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18292
is_a: CHEBI:35975

[Term]
id: CHEBI:35976
name: 6-oxo monocarboxylic acid anion
synonym: "6-oxo monocarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:35902

[Term]
id: CHEBI:18322
name: 6-oxohexanoate
alt_id: CHEBI:22265
alt_id: CHEBI:20749
alt_id: CHEBI:12226
def: "An adipate semialdehyde that has formula C6H9O3." []
synonym: "adipate semialdehyde" RELATED [UM-BBD:]
synonym: "6-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexan-1-one-6-carboxylate" EXACT [ChEBI:]
synonym: "6-oxohexanoate" EXACT [UniProt:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/p-1/fC6H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNPPVRALIYXJBW-NXDDVFAVCC" EXACT InChIKey [ChEBI:]
xref: ChEBI:C06102 "KEGG COMPOUND"
xref: ChEBI:c0112 "UM-BBD compID"
xref: ChEBI:c0112 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:2490
relationship: has_functional_parent CHEBI:17120
is_a: CHEBI:35976
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-PYGDQPDZDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11405 "KEGG COMPOUND"
xref: ChEBI:c0676 "UM-BBD compID"
relationship: has_functional_parent CHEBI:32362
is_a: CHEBI:35976
relationship: is_conjugate_base_of CHEBI:37287
relationship: is_enantiomer_of CHEBI:211

[Term]
id: CHEBI:23256
name: cis,cis-2-hydroxy-6-oxohepta-2,4-dienoate
is_a: CHEBI:35976
relationship: has_functional_parent CHEBI:35982
is_a: CHEBI:36059

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJIODCHLKBGSCT-DDHGCXPPDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0226 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36060
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: "(2Z,4Z)-3,8,8-trichloro-7-(4-chlorophenyl)-2,4,5-trimethyl-6-oxoocta-2,4,7-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2Z,4Z,7-trienoate" EXACT [UM-BBD:]
synonym: "C16H11Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "O\\C(C([O-])=O)=C(Cl)\\C=C/C(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC14H7Cl4O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTGDEXKGRFRGPM-GMPZVUJFDC" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0415 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36060
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC14H8Cl5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXBWHTRCTIAYBX-DLBAFSIMDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06651 "KEGG COMPOUND"
xref: ChEBI:c0421 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36061
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
relationship: has_functional_parent CHEBI:36061
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
relationship: has_functional_parent CHEBI:36061
is_a: CHEBI:35976
is_a: CHEBI:36059

[Term]
id: CHEBI:19622
name: 2-hydroxy-6-oxoocta-2,4-dienoate
relationship: has_functional_parent CHEBI:36061
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: "2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-2,4-dienoate" EXACT [KEGG COMPOUND:]
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" EXACT [UM-BBD:]
synonym: "C12H9O6" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C/C(=O)Oc1ccccc1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC12H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CULGWEQEASHZHP-ZAGMROKGDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07734 "KEGG COMPOUND"
xref: ChEBI:c0428 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:28990
is_a: CHEBI:35976
relationship: has_functional_parent CHEBI:36550

[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" EXACT [UM-BBD:]
synonym: "C12H9O5" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C/C(=O)c1ccccc1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC12H9O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWGXDZHCLRMDFE-KHVCOJMMDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07731 "KEGG COMPOUND"
xref: ChEBI:c0041 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:1135
relationship: has_functional_parent CHEBI:36550
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-DLGVRUMBDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11419 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32362
is_a: CHEBI:35976
relationship: is_conjugate_base_of CHEBI:37291
relationship: is_enantiomer_of CHEBI:29001

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+/fC6H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJOJKLHNRGFVOS-POVBEPDPDT" EXACT 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H23O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRJXKKSJPNWKCP-UCESORNRDL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1/fC6H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-SGPFYJNLDI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48068
is_a: CHEBI:35976

[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: "(4S)-4,6-dihydroxy-2,5-dioxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-deoxy-D-glycero-hexo-2,5-diulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O6" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBGYNIRCYXIAON-VNUYQDDSDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35979
relationship: is_conjugate_base_of CHEBI:15623

[Term]
id: CHEBI:35980
name: trioxo monocarboxylic acid anion
synonym: "trioxo monocarboxylic acid anions" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1/fC7H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAKFRAZWNDUNDE-RVMWWBMUCK" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0157 "UM-BBD compID"
is_a: CHEBI:35980
relationship: has_functional_parent CHEBI:32362
relationship: is_conjugate_base_of CHEBI:36554

[Term]
id: CHEBI:35984
name: 7-oxo monocarboxylic acid anion
synonym: "7-oxo monocarboxylic acid anions" EXACT [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 [UniProt:]
synonym: "8-amino-7-oxononanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C(=O)CCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/p-1/fC9H16NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUAHPAJOXVYFON-XWALSHEOCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01092 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:15830
relationship: has_functional_parent CHEBI:32361
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXUIDZOMTRMIOE-KSBNDFKWCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:102239 "Gmelin Registry Number"
xref: UM-BBD:c0267 "UM-BBD compID"
xref: UM-BBD:29285-17-4 "CAS Registry Number"
xref: Beilstein:4988854 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:28759
is_a: CHEBI:35902

[Term]
id: CHEBI:25798
name: oxopentanoate
synonym: "oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:31011
is_a: CHEBI:35902

[Term]
id: CHEBI:28644
name: 2-oxopentanoate
alt_id: CHEBI:613701
alt_id: CHEBI:19753
alt_id: CHEBI:1257
def: "An oxopentanoate that has formula C5H7O3." []
synonym: "2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketovalerate" EXACT [ChEBI:]
synonym: "2-oxovalerate" EXACT [ChEBI:]
synonym: "2-Oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDVFRMMRZOCFLS-SLYSZZATCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:533175 "Gmelin Registry Number"
xref: Beilstein:3903935 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:31011
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" EXACT [ChEBI:]
synonym: "3-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHSUFDYFOHSYHI-SLYSZZATCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3933943 "Beilstein Registry Number"
is_a: CHEBI:25798
relationship: is_conjugate_base_of CHEBI:27401

[Term]
id: CHEBI:39150
name: 4-oxopentanoate
def: "An oxopentanoate that has formula C5H7O3." []
synonym: "4-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOOXCMJARBKPKM-SLYSZZATCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:325844 "Gmelin Registry Number"
xref: Beilstein:3537533 "Beilstein Registry Number"
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: "5-aminolevulinate" EXACT [UniProt:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NCC(=O)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGXJTSGNIOSYLO-RFPRJTOLCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3937762 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:17549
is_a: CHEBI:35757
relationship: has_functional_parent CHEBI:39150

[Term]
id: CHEBI:57410
name: 15-oxo-ETE(1-)
def: "Conjugate base of 15-oxo-ETE." []
synonym: "(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H29O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC20H29O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGJTUEISKATQSM-VRJJFKSPDL" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15559
is_a: CHEBI:35902

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H27O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMTMAFAPLCGXGK-HMCIQBAADY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35902
relationship: is_conjugate_base_of CHEBI:15560

[Term]
id: CHEBI:35179
name: 2-oxo monocarboxylic acid anion
synonym: "2-oxo monocarboxylic acid anions" EXACT [ChEBI:]
synonym: "[O-]C(=O)C([*])=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:35902

[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" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-3-methyl-2-oxobutanoate" EXACT [UniProt:]
synonym: "3-Hydroxy-3-methyl-2-oxobutanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1/fC5H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNOPJXBPONYBLB-CQYQAPAWCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04181 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "2-Oxoisopentanoate" EXACT [KEGG COMPOUND:]
synonym: "2-Oxoisovalerate" EXACT [KEGG COMPOUND:]
synonym: "3-methyl-2-oxobutanoate" EXACT [UniProt:]
synonym: "C5H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1/fC5H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHKABHOOEWYVLI-SLYSZZATCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00141 "KEGG COMPOUND"
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:16530
relationship: has_functional_parent CHEBI:17968

[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" EXACT [UM-BBD:]
synonym: "C10H6O7S" RELATED FORMULA [UM-BBD:]
synonym: "Oc1ccc(cc1\\C=C/C(=O)C([O-])=O)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC10H6O7S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRICKMGOUHGYSD-JTUBVKIDDD" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0323 "UM-BBD compID"
relationship: has_functional_parent CHEBI:35900
is_a: CHEBI:35179
is_a: CHEBI:22713

[Term]
id: CHEBI:23297
name: cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
is_a: CHEBI:35179
is_a: CHEBI:35904

[Term]
id: CHEBI:16763
name: 2-oxobutanoate
alt_id: CHEBI:613700
alt_id: CHEBI:19741
alt_id: CHEBI:11636
def: "A 2-oxo monocarboxylic acid anion that has formula C4H5O3." []
synonym: "alpha-oxobutyrate" EXACT [UM-BBD:]
synonym: "2-ketobutyrate" EXACT [UM-BBD:]
synonym: "alpha-ketobutyrate" EXACT [UM-BBD:]
synonym: "2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYEYBOSBBBHJIV-TZWAVNMPCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3601760 "Beilstein Registry Number"
xref: Gmelin:899148 "Gmelin Registry Number"
xref: ChEBI:c0360 "UM-BBD compID"
xref: ChEBI:C00109 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:30831

[Term]
id: CHEBI:16723
name: 4-methylthio-2-oxobutanoate
alt_id: CHEBI:12029
alt_id: CHEBI:20451
def: "A 2-oxo monocarboxylic acid anion that has formula C5H7O3S." []
synonym: "4-(methylsulfanyl)-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylthio-2-oxobutanoate" EXACT [UniProt:]
synonym: "C5H7O3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1/fC5H7O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXFSQZDSUWACKX-AMHVWWHDCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3662236 "Beilstein Registry Number"
xref: ChEBI:C01180 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:33574
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:35179

[Term]
id: CHEBI:16490
name: S-adenosyl-4-methylthio-2-oxobutanoate
alt_id: CHEBI:12758
alt_id: CHEBI:22033
synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfonio]-2-oxobutanoate" EXACT [IUPAC:]
synonym: "4-[(5'-deoxyadenosin-5'-yl)(methyl)sulfaniumyl]-2-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(5'-adenosyl)(methyl)sulfonio]-2-oxobutanoate" EXACT [ChEBI:]
synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-carboxylato-3-oxopropyl](methyl)sulfonium" EXACT [IUPAC:]
synonym: "4-[{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(methyl)sulfonio]-2-oxobutanoate" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOKVQQMBGVMXPU-SHMRDBCBDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:9665212 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:8944
relationship: has_functional_parent CHEBI:16723

[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" EXACT [ChEBI:]
synonym: "5-guanidino-2-oxopentanoate" EXACT [ChEBI:]
synonym: "2-oxo-5-guanidinopentanoate" EXACT [ChEBI:]
synonym: "5-guanidino-2-oxo-pentanoate" EXACT [UniProt:]
synonym: "C6H10N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NCCCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/p-1/fC6H10N3O3/h7,9H,8H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARBHXJXXVVHMET-IUHXLBQUCS" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03771 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:31011
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:28116

[Term]
id: CHEBI:17572
name: 5-amino-2-oxopentanoate
alt_id: CHEBI:12104
alt_id: CHEBI:20540
alt_id: CHEBI:2026
def: "A 2-oxo monocarboxylic acid anion that has formula C5H8NO3." []
synonym: "5-amino-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-2-oxopentanoate" EXACT [UniProt:]
synonym: "2-oxo-5-aminopentanoate" EXACT [ChEBI:]
synonym: "alpha-keto-delta-aminopentanoate" EXACT [ChEBI:]
synonym: "2-oxo-5-amino-pentanoate" EXACT [ChEBI:]
synonym: "2-Oxo-5-aminopentanoate" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-2-oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-Keto-delta-aminopentanoate" EXACT [KEGG COMPOUND:]
synonym: "2-Oxo-5-aminovalerate" EXACT [KEGG COMPOUND:]
synonym: "2-Oxo-5-amino-pentanoate" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-2-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NCCCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/p-1/fC5H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWHGMFYTDQEALD-RFPRJTOLCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01110 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:31011
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" EXACT [ChEBI:]
synonym: "3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-3-methylvalerate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-NXDDVFAVCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904281 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03465 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:31011
is_a: CHEBI:35179

[Term]
id: CHEBI:35146
name: (S)-3-methyl-2-oxopentanoate
alt_id: CHEBI:10888
alt_id: CHEBI:11049
alt_id: CHEBI:18755
alt_id: CHEBI:18568
def: "A 3-methyl-2-oxopentanoate that has formula C6H9O3." []
synonym: "(3S)-3-methyl-2-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-methyl-2-oxovalerate" EXACT [ChEBI:]
synonym: "(3S)-3-Methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1/fC6H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-XAMMVCMNDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904283 "Beilstein Registry Number"
xref: ChEBI:C00671 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:15614
is_a: CHEBI:28654
relationship: has_functional_parent CHEBI:31011

[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" EXACT [ChEBI:]
synonym: "4-methyl-2-oxopentanoate" EXACT [UniProt:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKAJNAXTPSGJCU-NXDDVFAVCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904096 "Beilstein Registry Number"
xref: ChEBI:C00233 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:31011
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: "acetylpyruvate" EXACT [UniProt:]
synonym: "C5H5O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/p-1/fC5H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNRQTHVKJQUDDF-JYGZWSLCCB" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0158 "UM-BBD compID"
xref: ChEBI:C02132 "KEGG COMPOUND"
xref: UM-BBD:5699-58-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:31011
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 2-oxo monocarboxylic acid anion that has formula C6H9O3." []
synonym: "2-Oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "2-oxohexanoate" EXACT [UniProt:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNIHZNNZJHYHLC-NXDDVFAVCH" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00902 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:17308
is_a: CHEBI:35179
relationship: has_functional_parent CHEBI:17120

[Term]
id: CHEBI:36655
name: glyoxylate
alt_id: CHEBI:35977
alt_id: CHEBI:24420
alt_id: CHEBI:613702
alt_id: CHEBI:14368
def: "The conjugate base of glyoxylic acid." []
synonym: "oxoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyoxylat" EXACT [ChEBI:]
synonym: "glyoxylate" EXACT [UniProt:]
synonym: "C2HO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1/fC2HO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHLFWLYXYJOTON-QHMVYQFOCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:323497 "Gmelin Registry Number"
xref: Beilstein:3903641 "Beilstein Registry Number"
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:16891

[Term]
id: CHEBI:51703
name: glyoxylate group
synonym: "carboxylatocarbonyl group" EXACT [ChEBI:]
synonym: "carboxylatocarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2O3R" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:36655
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
relationship: has_part CHEBI:51703

[Term]
id: CHEBI:36656
name: phenylglyoxylate
alt_id: CHEBI:14783
alt_id: CHEBI:13885
alt_id: CHEBI:25991
def: "A glyoxylate that has formula C8H5O3." []
synonym: "oxo(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H5O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/p-1/fC8H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAQJJMHZNSSFSM-GQYRMFLKCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904908 "Beilstein Registry Number"
xref: Gmelin:328162 "Gmelin Registry Number"
is_a: CHEBI:51704
relationship: is_conjugate_base_of CHEBI:18280
relationship: has_functional_parent CHEBI:36655

[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: "2-oxostearate" EXACT [UniProt:]
synonym: "C18H33O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H33O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUCAMRNDACLKGY-FOAMLXGDCC" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00869 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25629
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" EXACT [KEGG COMPOUND:]
synonym: "2-oxopent-4-enoate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1/fC5H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOXRYJAWRSNUJD-UHVOWMNUCK" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0042 "UM-BBD compID"
xref: KEGG COMPOUND:C00596 "KEGG COMPOUND"
is_a: CHEBI:35179
relationship: is_tautomer_of CHEBI:37319
relationship: is_conjugate_base_of CHEBI:37318
relationship: has_functional_parent CHEBI:35935

[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" EXACT [ChEBI:]
synonym: "C6H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/fC6H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-AIRRDFRFCM" EXACT 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" EXACT [ChEBI:]
synonym: "(4E)-2-oxohex-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxohex-trans-4-enoate" EXACT [UM-BBD:]
synonym: "C6H7O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2+/fC6H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-JOFRBJRVDY" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0205 "UM-BBD compID"
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" EXACT [ChEBI:]
synonym: "C6H7O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CC(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/p-1/b3-2-/fC6H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-JLIAEMMHDS" EXACT 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 has formula C6H9O4." []
synonym: "2-dehydropantoate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1/fC6H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKVVTUWHANFMQC-FNHVGDDGCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00966 "KEGG COMPOUND"
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:17094

[Term]
id: CHEBI:53338
name: 3-hydroxy-3-methyl-2-oxopentanoate
def: "Valerate anion substituted with hydroxy, methyl and oxo groups at the 3, 3 and 2 positions respectively; the conjugate base of 3-hydroxy-3-methyl-2-oxopentanoic acid." []
synonym: "3-hydroxy-3-methyl-2-oxovalerate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/fC6H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-FNHVGDDGCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04237 "KEGG COMPOUND"
is_a: CHEBI:35179
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:31011
relationship: is_conjugate_base_of CHEBI:28710

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1/fC6H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-HTGSDEMPDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06005 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:49257
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 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m1/s1/fC6H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-IZCXCBPUDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14463 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:34008
relationship: is_enantiomer_of CHEBI:27765
is_a: CHEBI:53338

[Term]
id: CHEBI:53800
name: 4-hydroxy-2-oxohexanoate
def: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/fC6H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALFQPWXBAWHVDP-FNHVGDDGCM" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0206 "UM-BBD compID"
xref: KEGG COMPOUND:C06762 "KEGG COMPOUND"
is_a: CHEBI:36059
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:27530
relationship: has_functional_parent CHEBI:17120

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/p-1/fC9H15O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHDOPXQMNJDYDK-SFWFMKJACM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: is_conjugate_base_of CHEBI:55523
relationship: has_functional_parent CHEBI:32361

[Term]
id: CHEBI:55527
name: 4-(hydroxymethylphosphinyl)-2-oxobutyrate
def: "The carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid." []
synonym: "4-(hydroxymethylphosphinyl)-2-oxobutanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/p-1/fC5H8O5P/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJTNHDYMQPHXFO-ZPLWJPQLCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35179
relationship: has_functional_parent CHEBI:17968
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H37O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQJGVSCAFSXDSB-DRJSYGDNCE" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18168
is_a: CHEBI:35179
relationship: has_functional_parent CHEBI:29889

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H8I3O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZLGNJCPGBOQIB-XTBVAGRMCD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H4O8P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZJFVXDTNBHTKZ-GXDZQVSFDX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10NO5/h8H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKCSFKLWNHUBDY-MDJUIOHKDJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1/fC8H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXFJZKUFXHWWAJ-QLYKZPMPCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3543590 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:28719
is_a: CHEBI:35179

[Term]
id: CHEBI:15740
name: formate
alt_id: CHEBI:14276
alt_id: CHEBI:24081
def: "A monocarboxylic acid anion that has formula CHO2." []
synonym: "formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "formic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "HCO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "formate" EXACT [UniProt:]
synonym: "CHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/p-1/fCHO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDAGIHXWWSANSR-ASVDBMMWCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71-47-6 "CAS Registry Number"
xref: Beilstein:1901205 "Beilstein Registry Number"
xref: Gmelin:1006 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:71-47-6 "CAS Registry Number"
xref: ChEBI:C00058 "KEGG COMPOUND"
xref: ChEBI:c0106 "UM-BBD compID"
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(-)" EXACT [IUPAC:]
synonym: "CO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15740
is_a: CHEBI:33249

[Term]
id: CHEBI:28868
name: fatty acid anion
alt_id: CHEBI:13634
alt_id: CHEBI:4985
alt_id: CHEBI:24022
def: "The conjugate base of any fatty acid." []
synonym: "fatty acid anions" EXACT [ChEBI:]
synonym: "fatty acid anion" EXACT [UniProt:]
synonym: "Fatty acid anion" EXACT [KEGG COMPOUND:]
synonym: "Alkanate" EXACT [KEGG COMPOUND:]
synonym: "CO2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-]C([*])=O" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C02403 "KEGG COMPOUND"
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTTNQXWXPJHFRB-DJPNOUAQBI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01160002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04465 "KEGG COMPOUND"
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 mycolate compound with the mycolate group attached to the 6-position of alpha,alpha'-trehalose." []
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: "alpha,alpha'-trehalose 6-mycolate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIYJLQPZULMTGY-HNBCZZSGBG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01160001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04218 "KEGG COMPOUND"
is_a: CHEBI:27083

[Term]
id: CHEBI:2580
name: unsaturated fatty acid anion
is_a: CHEBI:28868

[Term]
id: CHEBI:24512
name: heptadienoate
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:35982
name: hepta-4,6-dienoate
is_a: CHEBI:24512

[Term]
id: CHEBI:37570
name: pentadienoate
synonym: "pentadienoates" EXACT [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:36030
name: pentenoate
synonym: "pentenoates" EXACT [ChEBI:]
synonym: "pentenoate" EXACT [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:35935
name: pent-4-enoate
def: "A pentenoate that has formula C5H7O2." []
synonym: "pent-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pentenoate" EXACT [ChEBI:]
synonym: "allylacetate" EXACT [ChEBI:]
synonym: "C5H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/p-1/fC5H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVAMZGADVCBITI-IZPOSICECG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3536584 "Beilstein Registry Number"
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: "An alpha-amino-acid anion that has formula C5H7ClNO2." []
synonym: "(2S)-2-amino-4-chloropent-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-amino-4-chloropent-4-enoate" EXACT [UniProt:]
synonym: "C5H7ClNO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(Cl)=C)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/p-1/t4-/m0/s1/fC5H7ClNO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLZNZXQYFWOBGU-NZAGSCQADJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:35935
is_a: CHEBI:33558
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 that has formula C4H5O2." []
synonym: "but-3-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-butenoate" EXACT [ChEBI:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1/fC4H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVEOYINWKBTPIZ-CEKCMKIUCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:324288 "Gmelin Registry Number"
xref: Beilstein:4126564 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:35897
is_a: CHEBI:36029

[Term]
id: CHEBI:35904
name: 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
relationship: has_functional_parent CHEBI:35900

[Term]
id: CHEBI:27056
name: trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate
is_a: CHEBI:35904

[Term]
id: CHEBI:36258
name: but-2-enoate
alt_id: CHEBI:19482
alt_id: CHEBI:11530
alt_id: CHEBI:36251
def: "A butenoate that has formula C4H5O2." []
synonym: "2-butenoate" EXACT [UniProt:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/fC4H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-CEKCMKIUCA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17217
is_a: CHEBI:36029

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904235 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36258
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" EXACT [ChemIDplus:]
synonym: "Crotonsaeurebetain" EXACT [ChemIDplus:]
synonym: "crotonic acid betaine" EXACT [ChemIDplus:]
synonym: "croton betaine" EXACT [ChemIDplus:]
synonym: "(2E)-4-(trimethylammonio)but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "crotonobetaine" EXACT [ChemIDplus:]
synonym: "C7H13NO2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)C\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-SNAWJCMRBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4377338 "Beilstein Registry Number"
xref: ChemIDplus:927-89-9 "CAS Registry Number"
is_a: CHEBI:11946
relationship: is_conjugate_base_of CHEBI:1774

[Term]
id: CHEBI:35899
name: crotonate
def: "A but-2-enoate that has formula C4H5O2." []
synonym: "(E)-crotonate" EXACT [ChEBI:]
synonym: "(2E)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-butenoate" EXACT [ChEBI:]
synonym: "(E)-2-butenoate" EXACT [ChEBI:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C/C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+/fC4H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-VBFDNGTIDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36258
relationship: is_conjugate_base_of CHEBI:41131

[Term]
id: CHEBI:36254
name: isocrotonate
def: "A but-2-enoate that has formula C4H5O2." []
synonym: "cis-2-butenoate" EXACT [ChEBI:]
synonym: "(Z)-2-butenoate" EXACT [ChEBI:]
synonym: "cis-crotonate" EXACT [ChEBI:]
synonym: "(2Z)-but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-crotonate" EXACT [ChEBI:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2-/fC4H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-ANQCKNOTDK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36253
is_a: CHEBI:36258

[Term]
id: CHEBI:24554
name: hexadienoate
synonym: "hexadienoates" EXACT [ChEBI:]
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:36550
name: hexa-2,4-dienoate
def: "A hexadienoate that has formula C6H7O2." []
synonym: "hexa-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CC([H])=CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/fC6H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-ISKDZJBDCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3931312 "Beilstein Registry Number"
is_a: CHEBI:24554
relationship: is_conjugate_base_of CHEBI:35962

[Term]
id: CHEBI:25637
name: octadienoate
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:36061
name: octa-2,4-dienoate
is_a: CHEBI:25637

[Term]
id: CHEBI:25653
name: octatrienoate
is_a: CHEBI:58951
is_a: CHEBI:2580

[Term]
id: CHEBI:36060
name: octa-2,4,7-trienoate
is_a: CHEBI:25653

[Term]
id: CHEBI:58562
name: all-cis-icosa-5,8,11,14,17-pentaenoate
def: "Conjugate base of all-cis-icosa-5,8,11,14,17-pentaenoic acid." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC20H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAZBEHYOTPTENJ-NVASVDQGDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:9221337 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:28364
is_a: CHEBI:2580

[Term]
id: CHEBI:57560
name: long-chain fatty acid anion
def: "An aliphatic monocarboxylic acid anion with a chain length of C10 or greater." []
synonym: "C3H4O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:32369
name: undecanoate
alt_id: CHEBI:125875
def: "A long-chain fatty acid anion that has formula C11H21O2." []
synonym: "undecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]9-COO(-)" EXACT [IUPAC:]
synonym: "C11H21O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1/fC11H21O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDPHROOEEOARMN-ZWVVWYMSCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904444 "Beilstein Registry Number"
xref: Gmelin:331364 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:32368
is_a: CHEBI:57560

[Term]
id: CHEBI:36434
name: octadecatrienoate
synonym: "octadecatrienoate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:57560

[Term]
id: CHEBI:38390
name: octadeca-9,11,15-trienoate
def: "An octadecatrienoate that has formula C18H29O2." []
synonym: "9,11,15-octadecatrienoate" EXACT [ChEBI:]
synonym: "octadeca-9,11,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])CCCCCCCC([O-])=O)=CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTMLOMJSCCOUNI-SSRJEIEJCI" EXACT 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
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: "(9Z)-(13S)-12,13-epoxyoctadeca-9,11,15-trienoate" EXACT [UniProt:]
synonym: "C18H27O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(\\C=C/CCCCCCCC([O-])=O)=C1O[C@H]1C\\C=C/CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,17-14u/t16-/m0/s1/fC18H27O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZBZORUZOSCZRN-FYLXHIDJDG" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04672 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:15653
relationship: has_functional_parent CHEBI:38390

[Term]
id: CHEBI:38391
name: octadeca-9,11,14-trienoate
def: "An octadecatrienoate that has formula C18H29O2." []
synonym: "octadeca-9,11,14-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,11,14-octadecatrienoate" EXACT [ChEBI:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-SSRJEIEJCJ" EXACT 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: "An octadeca-9,11,14-trienoate 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-GFAXEBIRDH" EXACT 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
synonym: "(9Z,11E,14Z)-(13S)-Hydroperoxyoctadeca-(9,11,14)-trienoate" EXACT [KEGG COMPOUND:]
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" EXACT [UniProt:]
synonym: "C18H29O4" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H29O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKAYSZOBJMGOTG-LWAYFVJFDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04785 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:15656
relationship: has_functional_parent CHEBI:38392

[Term]
id: CHEBI:25629
name: stearate
alt_id: CHEBI:231588
def: "A long-chain fatty acid anion that has formula C18H35O2." []
synonym: "octadecanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "Stearate" EXACT [KEGG COMPOUND:]
synonym: "octadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "stearic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "CH3-[CH2]16-COO(-)" EXACT [IUPAC:]
synonym: "stearate" EXACT [ChemIDplus:]
synonym: "C18H35O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H35O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIQXTHQIDYTFRH-CSNDEJRFCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:344065 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01530 "KEGG COMPOUND"
xref: Beilstein:3590530 "Beilstein Registry Number"
xref: ChemIDplus:646-29-7 "CAS Registry Number"
relationship: is_conjugate_base_of CHEBI:28842
is_a: CHEBI:57560

[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: "(R)-10-hydroxystearate" EXACT [UniProt:]
synonym: "C18H35O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H35O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAZZVPKITDJCPV-KXPSAQTKDL" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03195 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25629
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

[Term]
id: CHEBI:37867
name: aluminium tristearate
def: "An aluminium salt that has formula C54H108AlO6." []
synonym: "Aluminum stearate" EXACT [ChemIDplus:]
synonym: "Octadecanoic acid, aluminum salt" EXACT [ChemIDplus:]
synonym: "aluminium trioctadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum(III) stearate" EXACT [ChemIDplus:]
synonym: "C54H108AlO6" RELATED FORMULA [ChEBI:]
synonym: "[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C18H36O2.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/f3C18H35O2.Al/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEGOLXSVJUTHNZ-APEFGOCWCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:637-12-7 "CAS Registry Number"
is_a: CHEBI:35510
relationship: has_part CHEBI:25629

[Term]
id: CHEBI:29889
name: palmitate
alt_id: CHEBI:14730
alt_id: CHEBI:24540
alt_id: CHEBI:231736
def: "A long-chain fatty acid anion that has formula C16H31O2." []
synonym: "CH3-[CH2]14-COO(-)" EXACT [IUPAC:]
synonym: "hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexadecanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "palmitate" EXACT [UniProt:]
synonym: "C16H31O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H31O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPCSVZSSVZVIGE-CNGLZRALCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:143-20-4 "CAS Registry Number"
xref: Beilstein:3589907 "Beilstein Registry Number"
xref: Gmelin:344266 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:15756
is_a: CHEBI:57560

[Term]
id: CHEBI:37257
name: phytanate
alt_id: CHEBI:26109
alt_id: CHEBI:14834
def: "A branched-chain saturated fatty acid anion that has formula C20H39O2." []
synonym: "3,7,11,15-tetramethylhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phytanate" EXACT [UniProt:]
synonym: "C20H39O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H39O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLCKHJSFHOZMDR-CXBDOMMOCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3669982 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01607 "KEGG COMPOUND"
is_a: CHEBI:58956
relationship: is_conjugate_base_of CHEBI:16285
relationship: has_functional_parent CHEBI:29889

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H39O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGKMKXBKVBXUGK-SNYVETETDR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18164
is_a: CHEBI:58123
relationship: has_functional_parent CHEBI:29889

[Term]
id: CHEBI:30807
name: myristate
def: "A long-chain fatty acid anion that has formula C14H27O2." []
synonym: "CH3-[CH2]12-COO(-)" EXACT [IUPAC:]
synonym: "tetradecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetradecanoate" EXACT [KEGG COMPOUND:]
synonym: "C14H27O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H27O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUNFSRHWOTWDNC-ZPDPXTJGCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06424 "KEGG COMPOUND"
xref: Beilstein:3589340 "Beilstein Registry Number"
xref: Gmelin:335122 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:28875
is_a: CHEBI:57560

[Term]
id: CHEBI:30823
name: oleate
alt_id: CHEBI:25663
alt_id: CHEBI:528753
alt_id: CHEBI:14684
def: "A long-chain fatty acid anion that has formula C18H33O2." []
synonym: "(Z)-9-octadecenoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "cis-9-octadecenoate" EXACT [CBN:]
synonym: "(9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleate" EXACT [UniProt:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-MLEDGPLNDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1913148 "Beilstein Registry Number"
xref: Gmelin:344067 "Gmelin Registry Number"
xref: ChemIDplus:115-06-0 "CAS Registry Number"
is_a: CHEBI:57560
relationship: is_conjugate_base_of CHEBI:16196

[Term]
id: CHEBI:32395
name: arachidonate
alt_id: CHEBI:528752
alt_id: CHEBI:22607
alt_id: CHEBI:13852
def: "A long-chain fatty acid anion that has formula C20H31O2." []
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "arachidonate" EXACT [UniProt:]
synonym: "C20H31O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC20H31O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZXBAPSDXZZRGB-KAKHKYLVDZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:419207 "Gmelin Registry Number"
xref: Beilstein:5439048 "Beilstein Registry Number"
is_a: CHEBI:57560
relationship: is_conjugate_base_of CHEBI:15843

[Term]
id: CHEBI:14030
name: crepenynate
def: "A long-chain fatty acid anion that has formula C18H29O2." []
synonym: "Crepenynate" EXACT [KEGG COMPOUND:]
synonym: "(Z)-9-octadecen-12-ynoate" EXACT [ChEBI:]
synonym: "cis-9-octadecen-12-ynoate" EXACT [ChEBI:]
synonym: "crepenynate" EXACT [UniProt:]
synonym: "(9Z)-octadec-9-en-12-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-Octadec-9-en-12-ynoate" EXACT [KEGG COMPOUND:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC#CC\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAOSKFBYQJLQOS-DDPLBLSBDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07289 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:16423
is_a: CHEBI:57560

[Term]
id: CHEBI:25626
name: octadecadienoate
synonym: "octadecadienoate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:57560

[Term]
id: CHEBI:30245
name: linoleate
alt_id: CHEBI:14515
alt_id: CHEBI:20826
alt_id: CHEBI:12272
alt_id: CHEBI:528880
def: "An octadecadienoate that has formula C18H31O2." []
synonym: "(Z,Z)-9,12-octadecadienoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "linoleic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "(9Z,12Z)-9,12-octadecadienoic acid, ion(1-)" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H31O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYHQOLUKZRVURQ-CJINVOSBDI" EXACT InChIKey [ChEBI:]
xref: Gmelin:667201 "Gmelin Registry Number"
xref: ChemIDplus:1509-85-9 "CAS Registry Number"
xref: Beilstein:4139597 "Beilstein Registry Number"
xref: ChEBI:C01595 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C18H31O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC([O-])=O)=CC([H])=CCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H31O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-XNHHLVJQCE" EXACT 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 has formula C18H31O2." []
synonym: "(9Z,11E)-octadeca-9,11-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-cis,11-trans-octadecadienoate" EXACT [UniProt:]
synonym: "C18H31O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H31O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-GXOCJOMNDV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32798
is_a: CHEBI:38393

[Term]
id: CHEBI:18617
name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoate
relationship: is_conjugate_base_of CHEBI:15654
relationship: has_functional_parent CHEBI:38393

[Term]
id: CHEBI:27689
name: decanoate
alt_id: CHEBI:125804
alt_id: CHEBI:23570
def: "A long-chain fatty acid anion that has formula C10H19O2." []
synonym: "nC9H19CO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]8-COO(-)" EXACT [IUPAC:]
synonym: "caprinate" EXACT [ChEBI:]
synonym: "decanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "caprate" EXACT [ChEBI:]
synonym: "C10H19O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1/fC10H19O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHVNFZFCNZKVNT-OPLNUGIACD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3538146 "Beilstein Registry Number"
xref: Gmelin:330643 "Gmelin Registry Number"
xref: ChEBI:C01571 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30813
is_a: CHEBI:57560

[Term]
id: CHEBI:32414
name: cis-parinarate
def: "A long-chain fatty acid anion that has formula C18H27O2." []
synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H27O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-ACIBHONNDF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32409
is_a: CHEBI:57560

[Term]
id: CHEBI:32391
name: gamma-linolenate
def: "A long-chain fatty acid anion that has formula C18H29O2." []
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6,9,12)-linolenate" EXACT [CBN:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCCETWTMQHEPK-CFWKDJEHDO" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28661
is_a: CHEBI:57560

[Term]
id: CHEBI:50498
name: vaccenate
def: "A long-chain fatty acid anion that has formula C18H33O2." []
synonym: "octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-BHGWQSOZCN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36023
is_a: CHEBI:57560

[Term]
id: CHEBI:30827
name: cis-vaccenate
def: "A vaccenate that has formula C18H33O2." []
synonym: "(11Z)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-NDCGBSONDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3669086 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:50464
is_a: CHEBI:50498

[Term]
id: CHEBI:30828
name: trans-vaccenate
def: "A vaccenate that has formula C18H33O2." []
synonym: "(11E)-octadec-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C\\CCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC18H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-TYIHLNIBDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28727
is_a: CHEBI:50498

[Term]
id: CHEBI:32370
name: myristoleate
def: "A long-chain fatty acid anion that has formula C14H25O2." []
synonym: "(9Z)-tetradec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC14H25O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWWVWXASSLXJHU-GUFALIMQDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6391251 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:27781
is_a: CHEBI:57560

[Term]
id: CHEBI:32372
name: palmitoleate
def: "A long-chain fatty acid anion that has formula C16H29O2." []
synonym: "(9Z)-hexadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H29O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC16H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SECPZKHBENQXJG-OQQHHYRKDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6394065 "Beilstein Registry Number"
xref: Gmelin:1789543 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:28716
is_a: CHEBI:57560

[Term]
id: CHEBI:32375
name: petroselinate
def: "A long-chain fatty acid anion that has formula C18H33O2." []
synonym: "(6Z)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C/CCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-FSWQTDLMDB" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28194
is_a: CHEBI:57560

[Term]
id: CHEBI:32377
name: petroselaidate
def: "A long-chain fatty acid anion that has formula C18H33O2." []
synonym: "(6E)-octadec-6-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C\\CCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC18H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-BIPMMTHGDD" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30829
is_a: CHEBI:57560

[Term]
id: CHEBI:30825
name: elaidate
alt_id: CHEBI:231086
def: "A long-chain fatty acid anion that has formula C18H33O2." []
synonym: "(9E)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC18H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-ZYFFOJJWDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1913149 "Beilstein Registry Number"
xref: Gmelin:344068 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:27997
is_a: CHEBI:57560

[Term]
id: CHEBI:33163
name: caproleate
def: "A long-chain fatty acid anion that has formula C10H17O2." []
synonym: "dec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCCCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/p-1/fC10H17O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHAVLLBUVKBTBG-IPHUQLTOCQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32381
is_a: CHEBI:57560

[Term]
id: CHEBI:32387
name: alpha-linolenate
alt_id: CHEBI:528881
def: "A long-chain fatty acid anion that has formula C18H29O2." []
synonym: "(9,12,15)-linolenate" EXACT [CBN:]
synonym: "linolenate" EXACT [ChemIDplus:]
synonym: "(9Z,12Z,15Z)-octadeca-9,12,15-trienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H29O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC18H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTOSIQBPPRVQHS-NOJDZNBZDL" EXACT InChIKey [ChEBI:]
xref: Gmelin:377245 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:27432
is_a: CHEBI:57560

[Term]
id: CHEBI:32416
name: trans-parinarate
def: "A long-chain fatty acid anion that has formula C18H27O2." []
synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC18H27O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-QMLYPTEWDI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32410
is_a: CHEBI:57560

[Term]
id: CHEBI:33161
name: cis-obtusilate
def: "A long-chain fatty acid anion that has formula C10H17O2." []
synonym: "(4Z)-dec-4-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC10H17O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKZKQTCECFWKBN-BTOXBODODH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32380
is_a: CHEBI:57560

[Term]
id: CHEBI:32366
name: margarate
def: "A long-chain fatty acid anion that has formula C17H33O2." []
synonym: "heptadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]15-COO(-)" EXACT [IUPAC:]
synonym: "C17H33O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H33O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEMQGTRYUADPNZ-GYVFXBMBCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:386661 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:32365
is_a: CHEBI:57560

[Term]
id: CHEBI:18262
name: laurate
alt_id: CHEBI:23863
alt_id: CHEBI:14187
alt_id: CHEBI:125833
def: "A straight-chain saturated fatty acid anion that has formula C12H23O2." []
synonym: "CH3-[CH2]10-COO(-)" EXACT [IUPAC:]
synonym: "dodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecanoate" RELATED [UniProt:]
synonym: "C12H23O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1/fC12H23O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=POULHZVOKOAJMA-CAAKPJSCCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:333430 "Gmelin Registry Number"
xref: Beilstein:3588839 "Beilstein Registry Number"
xref: ChEBI:C02679 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30805
is_a: CHEBI:57560
is_a: CHEBI:58954

[Term]
id: CHEBI:58950
name: very long-chain fatty acid anion
def: "An aliphatic monocarboxylic acid with a chain length greater than C18." []
synonym: "very long-chain fatty acid anions" EXACT [ChEBI:]
is_a: CHEBI:57560

[Term]
id: CHEBI:32429
name: cetoleate
def: "A very long-chain fatty acid anion that has formula C22H41O2." []
synonym: "(11Z)-docos-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-11-docosenoate" EXACT [ChEBI:]
synonym: "C22H41O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC22H41O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJDZDTDNIULJBE-PYLZVOSXDV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32428
is_a: CHEBI:58950

[Term]
id: CHEBI:31013
name: cerotate
def: "A very long-chain fatty acid anion that has formula C26H51O2." []
synonym: "hexacosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerotate" EXACT [CBN:]
synonym: "CH3-[CH2]24-COO(-)" EXACT [IUPAC:]
synonym: "C26H51O2" RELATED FORMULA [Gmelin:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H51O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMHIUKTWLZUKEX-UZWQXBFRCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:374171 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:31009
is_a: CHEBI:58950

[Term]
id: CHEBI:31004
name: melissate
def: "A very long-chain fatty acid anion that has formula C30H59O2." []
synonym: "triacontanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]28-COO(-)" EXACT [IUPAC:]
synonym: "C30H59O2" RELATED FORMULA [Beilstein:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H59O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHOCUJPBKOZGJD-OTJLSMKBCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:383247 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:31003
is_a: CHEBI:58950

[Term]
id: CHEBI:32393
name: erucate
def: "A very long-chain fatty acid anion that has formula C22H41O2." []
synonym: "(13Z)-docos-13-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H41O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC22H41O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPUOLQHDNGRHBS-OMQOEEQBDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6116536 "Beilstein Registry Number"
xref: Gmelin:385960 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:28792
is_a: CHEBI:58950

[Term]
id: CHEBI:32360
name: arachidate
def: "A very long-chain fatty acid anion that has formula C20H39O2." []
synonym: "CH3-[CH2]18-COO(-)" EXACT [IUPAC:]
synonym: "arachidate" EXACT [CBN:]
synonym: "icosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H39O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H39O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKOBVWXKNCXXDE-CXBDOMMOCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:346191 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:28822
is_a: CHEBI:58950

[Term]
id: CHEBI:32392
name: nervonate
def: "A very long-chain fatty acid anion that has formula C24H45O2." []
synonym: "nervonate" EXACT [CBN:]
synonym: "cis-15-tetracosenoate" EXACT [CBN:]
synonym: "(15Z)-tetracos-15-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H45O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC24H45O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWHCXVQVJPWHRF-BWKCJRLMDF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:44247
is_a: CHEBI:58950

[Term]
id: CHEBI:31002
name: montanate
def: "A very long-chain fatty acid anion that has formula C28H55O2." []
synonym: "CH3-[CH2]26-COO(-)" EXACT [IUPAC:]
synonym: "octacosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C28H55O2" RELATED FORMULA [Beilstein:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H55O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTOPWMOLSKOLTQ-SKNDFDICCY" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31001
is_a: CHEBI:58950

[Term]
id: CHEBI:31014
name: lignocerate
def: "A very long-chain fatty acid anion that has formula C24H47O2." []
synonym: "CH3-[CH2]22-COO(-)" EXACT [IUPAC:]
synonym: "tetracosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lignocerate" EXACT [CBN:]
synonym: "C24H47O2" RELATED FORMULA [Beilstein:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H47O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZZGJDVWLFXDLK-ZZHQJFHMCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:373325 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:28866
is_a: CHEBI:58950

[Term]
id: CHEBI:32426
name: gondoate
def: "A very long-chain fatty acid anion that has formula C20H37O2." []
synonym: "(11Z)-icos-11-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-eicos-11-enoate" EXACT [ChEBI:]
synonym: "C20H37O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC20H37O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITHHVVYSMSWAG-FISWDDKYDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4449786 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:32425
is_a: CHEBI:58950

[Term]
id: CHEBI:32420
name: gadoleate
def: "A very long-chain fatty acid anion that has formula C20H37O2." []
synonym: "(9Z)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-eicos-9-enoate" EXACT [ChEBI:]
synonym: "C20H37O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC20H37O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-GAVRKCLBDD" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32419
is_a: CHEBI:58950

[Term]
id: CHEBI:32423
name: gadelaidate
def: "A very long-chain fatty acid anion that has formula C20H37O2." []
synonym: "(E)-eicos-9-enoate" EXACT [ChEBI:]
synonym: "(9E)-icos-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H37O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC20H37O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-KXXKWBRCDH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:32422
is_a: CHEBI:58950

[Term]
id: CHEBI:23858
name: behenate
def: "A straight-chain saturated fatty acid anion that has formula C22H43O2." []
synonym: "docosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Docosanoate" RELATED [KEGG COMPOUND:]
synonym: "behenate" EXACT [CBN:]
synonym: "CH3-[CH2]20-COO(-)" EXACT [IUPAC:]
synonym: "C22H43O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H43O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKMSUNONTOPOIO-BLDVWYRZCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:351197 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08281 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:28941
is_a: CHEBI:58950
is_a: CHEBI:58954

[Term]
id: CHEBI:11320
name: 13-hydroxydocosanoate
def: "A hydroxy monocarboxylic acid anion that has formula C22H43O3." []
synonym: "13-hydroxydocosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-hydroxydocosanoate" EXACT [UniProt:]
synonym: "C22H43O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H43O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYCZEMFWXYCUSJ-ZRRCCHGSCQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03049 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:17314
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:23858

[Term]
id: CHEBI:36487
name: 13-(beta-D-glucosyloxy)docosanoate
alt_id: CHEBI:11319
alt_id: CHEBI:19149
synonym: "13-beta-D-Glucosyloxydocosanoate" EXACT [KEGG COMPOUND:]
synonym: "13-beta-D-glucosyloxydocosanoate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H53O8/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVSYTBQOJXSHFZ-QAFATNFCDU" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04103 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:36486
relationship: has_functional_parent CHEBI:23858

[Term]
id: CHEBI:58951
name: short-chain fatty acid anion
def: "A fatty acid anion with a chain length of less than C10." []
synonym: "short-chain fatty acid anions" EXACT [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:32362
name: heptanoate
alt_id: CHEBI:125815
def: "A straight-chain saturated fatty acid anion that has formula C7H13O2." []
synonym: "heptanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "CH3-[CH2]5-COO(-)" EXACT [IUPAC:]
synonym: "heptanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1/fC7H13O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNWFXJYAOYHMED-KWCXAGMBCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:327115 "Gmelin Registry Number"
xref: ChemIDplus:7563-37-3 "CAS Registry Number"
xref: Beilstein:3903940 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:45571
is_a: CHEBI:58954
is_a: CHEBI:58951

[Term]
id: CHEBI:17120
name: hexanoate
alt_id: CHEBI:24569
alt_id: CHEBI:14398
alt_id: CHEBI:606548
def: "A straight-chain saturated fatty acid anion that has formula C6H11O2." []
synonym: "hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "caproate" EXACT [ChEBI:]
synonym: "nPnCO2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]4-COO(-)" EXACT [IUPAC:]
synonym: "hexanoate" EXACT [UniProt:]
synonym: "C6H11O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1/fC6H11O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUZZWVXGSFPDMH-SJYZYJPACC" EXACT InChIKey [ChEBI:]
xref: Gmelin:326340 "Gmelin Registry Number"
xref: Beilstein:3601453 "Beilstein Registry Number"
xref: ChEBI:C01585 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30776
is_a: CHEBI:58951
is_a: CHEBI:58954

[Term]
id: CHEBI:32396
name: 6-aminohexanoate
alt_id: CHEBI:20703
alt_id: CHEBI:12206
synonym: "6-amino-n-caproate" EXACT [UM-BBD:]
synonym: "6-Aminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "6-aminohexanoate" EXACT [UniProt:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/p-1/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLXKOJJOQWFEFD-QJFLEJLACT" EXACT InChIKey [ChEBI:]
xref: Beilstein:4373415 "Beilstein Registry Number"
xref: UM-BBD:60-32-2 "CAS Registry Number"
xref: ChEBI:C02378 "KEGG COMPOUND"
xref: ChEBI:c0433 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17120

[Term]
id: CHEBI:17125
name: 6-acetamido-3-aminohexanoate
alt_id: CHEBI:20691
alt_id: CHEBI:19962
alt_id: CHEBI:12202
synonym: "6-acetamido-3-aminohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-acetamido-3-aminohexanoate" EXACT [UniProt:]
synonym: "C8H15N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCC(N)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H15N2O3/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBZWIPOSTWTKSV-ZZOBDZJTCO" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03846 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17120
relationship: is_conjugate_base_of CHEBI:2164

[Term]
id: CHEBI:21203
name: L-2-aminohexanoate
def: "An alpha-amino-acid anion that has formula C6H12NO2." []
synonym: "(S)-2-aminohexanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1/t5-/m0/s1/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-BNGFPBOODB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01933 "KEGG COMPOUND"
xref: Gmelin:2380914 "Gmelin Registry Number"
xref: Beilstein:4964325 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18347
relationship: has_functional_parent CHEBI:17120
is_a: CHEBI:33558

[Term]
id: CHEBI:16780
name: N-(6-aminohexanoyl)-6-aminohexanoate
alt_id: CHEBI:21473
alt_id: CHEBI:12433
alt_id: CHEBI:7092
synonym: "6-(6-aminohexanamido)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-[(6-aminohexanoyl)amino]hexanoate" EXACT [IUPAC:]
synonym: "N-(6-aminohexanoyl)-6-aminohexanoate" EXACT [UniProt:]
synonym: "N-(6-Aminohexanoyl)-6-aminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C12H23N2O3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCC(=O)NCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H23N2O3/h14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWENLYKHSZCPRD-RRCWKIIRCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01255 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17120
relationship: is_conjugate_base_of CHEBI:49255

[Term]
id: CHEBI:21282
name: L-erythro-3,5-diaminohexanoate
relationship: has_functional_parent CHEBI:17120

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMGFDVTYHWBAG-PIUBRQMICY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17120
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 monocarboxylic acid anion that has formula C6H11O3." []
synonym: "6-hydroxyhexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxyhexanoate" EXACT [UniProt:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1/fC6H11O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWHLYPDWHHPVAA-PIUBRQMICI" EXACT InChIKey [ChEBI:]
xref: UM-BBD:1191-25-9 "CAS Registry Number"
xref: Beilstein:3661830 "Beilstein Registry Number"
xref: UM-BBD:c0013 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:17869
relationship: has_functional_parent CHEBI:17120
is_a: CHEBI:36059

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/p-1/fC6H10NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSIJECNNZVKMJG-BVCVBBBOCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05825 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17120
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:19450

[Term]
id: CHEBI:37030
name: 3-oxohexanoate
synonym: "3-oxohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H9O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1/fC6H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDCLDNALSPBWPQ-NXDDVFAVCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02122 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17120

[Term]
id: CHEBI:31011
name: valerate
alt_id: CHEBI:14751
alt_id: CHEBI:25890
def: "A straight-chain saturated fatty acid anion that has formula C5H9O2." []
synonym: "pentanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]3-COO(-)" EXACT [IUPAC:]
synonym: "pentanoate" RELATED [UniProt:]
synonym: "C5H9O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1/fC5H9O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQPDZGIKBAWPEJ-KYKHXDEHCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10023-74-2 "CAS Registry Number"
xref: Gmelin:325619 "Gmelin Registry Number"
xref: Beilstein:3903735 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:17418
is_a: CHEBI:58951
is_a: CHEBI:58954

[Term]
id: CHEBI:25350
name: mevalonate
synonym: "3,5-dihydroxy-3-methylpentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CCO)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/fC6H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-JBSBWQKWCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4383181 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:25351
relationship: has_functional_parent CHEBI:31011

[Term]
id: CHEBI:36464
name: (R)-mevalonate
alt_id: CHEBI:43870
alt_id: CHEBI:11005
alt_id: CHEBI:18690
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: "(R)-mevalonate" EXACT [UniProt:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)(CCO)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1/fC6H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-OKZSGMEMDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00418 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:18790
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1/fC6H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-LTPSYCEUDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02104 "KEGG COMPOUND"
xref: Beilstein:6191681 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:28880
is_a: CHEBI:25350
relationship: is_enantiomer_of CHEBI:36464

[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" EXACT [ChEBI:]
synonym: "5-hydroxypentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxypentanoate" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxypentanoate" EXACT [UniProt:]
synonym: "C5H9O3" RELATED FORMULA [ChEBI:]
synonym: "C5H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1/fC5H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHOJOSOUIAQEDH-DGRFWCLRCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02804 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:31011
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:45564

[Term]
id: CHEBI:15602
name: (2S)-2-[(R)-1-carboxyethylamino]pentanoate
alt_id: CHEBI:18545
alt_id: CHEBI:10865
alt_id: CHEBI:186
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" EXACT [ChEBI:]
synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" EXACT [ChEBI:]
synonym: "(2S)-2-{[1-(R)-carboxyethyl]amino}pentanoate" EXACT [UniProt:]
synonym: "(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO4" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@H](N[C@H](C)C(O)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H14NO4/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMDDRMIFTJHJGD-FKQGOHIFDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06326 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:31011
relationship: is_conjugate_base_of CHEBI:49259

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/fC5H11N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-VBTLKDLBCO" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:31011
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:904

[Term]
id: CHEBI:15601
name: (2R,4S)-2,4-diaminopentanoate
alt_id: CHEBI:12897
alt_id: CHEBI:10863
alt_id: CHEBI:21103
def: "A 2,4-diaminopentanoate that has formula C5H11N2O2." []
synonym: "(2R,4S)-2,4-diaminovalerate" EXACT [ChEBI:]
synonym: "(2R,4S)-2,4-diaminopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-2,4-diaminopentanoate" EXACT [ChEBI:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H11N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-DLIVQCHFDF" EXACT 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" EXACT [JCBN:]
synonym: "2,5-diaminopentanoate" RELATED [UniProt:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC(N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/fC5H11N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-VBTLKDLBCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1242186 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:31011
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" EXACT [JCBN:]
synonym: "L-ornithinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCC[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p-1/t4-/m0/s1/fC5H11N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-VSGQTWEKDJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:327281 "Gmelin Registry Number"
is_a: CHEBI:32964
relationship: is_conjugate_base_of CHEBI:15729

[Term]
id: CHEBI:11022
name: (S)-4-amino-5-oxopentanoate
def: "A monocarboxylic acid anion that has formula C5H8NO3." []
synonym: "(S)-4-amino-5-oxopentanoate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/p-1/t4-/m0/s1/fC5H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPUUQNGXJSEWTF-CRGCGFDHDS" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15757
relationship: has_functional_parent CHEBI:31011
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" EXACT [ChEBI:]
synonym: "4,5-dideoxy-3-C-methyl-D-erythro-pentonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2,3-Dihydroxy-3-methylvalerate" EXACT [KEGG COMPOUND:]
synonym: "(R)-2,3-Dihydroxy-3-methylpentanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@](C)(O)[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDGXJDXVGMHUIR-YROQAZFUDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06007 "KEGG COMPOUND"
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:31011
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" EXACT [ChEBI:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1/fC6H11O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVRFTAZAXQPQHI-RDSOOUOYDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5245806 "Beilstein Registry Number"
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:55534
relationship: has_functional_parent CHEBI:31011

[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" EXACT [ChEBI:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RILPIWOPNGRASR-GOJPNUDMDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904182 "Beilstein Registry Number"
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:31011
relationship: is_conjugate_base_of CHEBI:55536

[Term]
id: CHEBI:17968
name: butyrate
alt_id: CHEBI:22946
alt_id: CHEBI:149853
alt_id: CHEBI:13924
def: "A straight-chain saturated fatty acid anion that has formula C4H7O2." []
synonym: "butyrate" EXACT [IUPAC:]
synonym: "CH3-[CH2]2-COO(-)" EXACT [IUPAC:]
synonym: "butanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "n-butyrate" EXACT [ChemIDplus:]
synonym: "butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoate" RELATED [UniProt:]
synonym: "C4H7O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1/fC4H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FERIUCNNQQJTOY-PAXZUDBGCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:324289 "Gmelin Registry Number"
xref: ChemIDplus:461-55-2 "CAS Registry Number"
xref: Beilstein:3601060 "Beilstein Registry Number"
xref: ChEBI:c0035 "UM-BBD compID"
xref: ChEBI:C00246 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30772
is_a: CHEBI:58951
is_a: CHEBI:58954

[Term]
id: CHEBI:20441
name: 4-(methylamino)butyrate
synonym: "4-methylaminobutyrate" EXACT [UM-BBD:]
synonym: "4-(methylamino)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methylaminobutyrate" EXACT [UM-BBD:]
synonym: "C5H10NO2" RELATED FORMULA [UM-BBD:]
synonym: "CNCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/p-1/fC5H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOKCDAVWJLOAHG-LAMCHRJHCF" EXACT InChIKey [ChEBI:]
xref: UM-BBD:1119-48-8 "CAS Registry Number"
xref: UM-BBD:c0474 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17968
relationship: is_conjugate_base_of CHEBI:37755

[Term]
id: CHEBI:28340
name: L-2-aminobutyrate
alt_id: CHEBI:18733
def: "An 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-IQNNMBCRDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02356 "KEGG COMPOUND"
xref: Gmelin:958982 "Gmelin Registry Number"
xref: Beilstein:4958536 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:35619

[Term]
id: CHEBI:30566
name: gamma-aminobutyrate
alt_id: CHEBI:11961
alt_id: CHEBI:20317
synonym: "gamma-aminobutanoate" EXACT [ChEBI:]
synonym: "4-Aminobutylate" EXACT [KEGG COMPOUND:]
synonym: "4-aminobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminobutanoate" RELATED [UniProt:]
synonym: "4-aminobutyrate" EXACT [ChEBI:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1/fC4H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTCSSZJGUNDROE-VGLFIPCICS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3536873 "Beilstein Registry Number"
xref: Gmelin:559138 "Gmelin Registry Number"
xref: ChEBI:C00334 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17968
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" EXACT [ChemIDplus:]
synonym: "4-butyrobetaine" EXACT [ChemIDplus:]
synonym: "Actinine" EXACT [ChemIDplus:]
synonym: "4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "deoxycarnitine" EXACT [ChemIDplus:]
synonym: "gamma-Butyrobetain" EXACT [ChemIDplus:]
synonym: "4-(N-trimethylamino)butyrate" EXACT [ChemIDplus:]
synonym: "butyrobetaine" EXACT [ChemIDplus:]
synonym: "4-trimethylammoniobutanoate" EXACT [UniProt:]
synonym: "C7H15NO2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHPNVNIEXXLNTR-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3538300 "Beilstein Registry Number"
xref: ChemIDplus:407-64-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:22860
relationship: is_conjugate_base_of CHEBI:1941
relationship: has_functional_parent CHEBI:30566

[Term]
id: CHEBI:16028
name: L-2,4-diaminobutyrate
alt_id: CHEBI:21191
alt_id: CHEBI:13044
alt_id: CHEBI:13045
synonym: "(2S)-2,4-diaminobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCC[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p-1/t3-/m0/s1/fC4H9N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGNSCSPNOLGXSM-PBHIXXPHDS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17968
relationship: is_conjugate_base_of CHEBI:48950

[Term]
id: CHEBI:16724
name: 4-hydroxybutyrate
alt_id: CHEBI:12006
alt_id: CHEBI:20401
def: "A hydroxy monocarboxylic acid anion that has formula C4H7O3." []
synonym: "4-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "GHB" RELATED [ChemIDplus:]
synonym: "gamma-hydroxybutyrate" EXACT [ChemIDplus:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1/fC4H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJZRECIVHVDYJC-PEBFBRNQCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3903887 "Beilstein Registry Number"
xref: ChemIDplus:591-81-1 "CAS Registry Number"
xref: DrugBank:DB01440 "DrugBank"
xref: Gmelin:1524032 "Gmelin Registry Number"
xref: DrugBank:591-81-1 "CAS Registry Number"
xref: ChEBI:c0022 "UM-BBD compID"
xref: ChEBI:C00989 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:36059
relationship: is_conjugate_acid_of CHEBI:30830

[Term]
id: CHEBI:11955
name: 4-amino-3-hydroxybutanoate
def: "A hydroxy monocarboxylic acid anion that has formula C4H8NO3." []
synonym: "4-Amino-3-hydroxybutanoate" EXACT [KEGG COMPOUND:]
synonym: "4-amino-3-hydroxybutanoate" EXACT [UniProt:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/p-1/fC4H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQGDEPYYFWUPGO-WHAIBWGICZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03678 "KEGG COMPOUND"
xref: KEGG COMPOUND:352-21-6 "CAS Registry Number"
relationship: is_conjugate_base_of CHEBI:16080
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:36059

[Term]
id: CHEBI:17126
name: carnitine
alt_id: CHEBI:13947
alt_id: CHEBI:383927
alt_id: CHEBI:23038
alt_id: CHEBI:11817
alt_id: CHEBI:20047
def: "A gamma-amino acid that has formula C7H15NO3." []
synonym: "3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO3" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC(O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Patent:US4315944 "Patent"
xref: Patent:US4255449 "Patent"
xref: Beilstein:1866665 "Beilstein Registry Number"
xref: ChEBI:C00487 "KEGG COMPOUND"
xref: ChemIDplus:461-06-3 "CAS Registry Number"
is_a: CHEBI:33707
relationship: has_functional_parent CHEBI:17968
is_a: CHEBI:22860
relationship: is_conjugate_base_of CHEBI:3424

[Term]
id: CHEBI:11060
name: (S)-carnitine
alt_id: CHEBI:592082
alt_id: CHEBI:549258
def: "A carnitine that has formula C7H15NO3." []
synonym: "(+)-Carnitine" EXACT [ChemIDplus:]
synonym: "D-Carnitine" EXACT [KEGG COMPOUND:]
synonym: "(S)-Carnitine" EXACT [KEGG COMPOUND:]
synonym: "d-Carnitine" EXACT [ChemIDplus:]
synonym: "Carnitine D-form" EXACT [ChemIDplus:]
synonym: "D-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide, inner salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-LURJTMIEBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:541-14-0 "CAS Registry Number"
xref: Beilstein:4292316 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15025 "KEGG COMPOUND"
is_a: CHEBI:17126
relationship: is_enantiomer_of CHEBI:16347
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFAHZIUFPNSHSL-QMMMGPOBBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4137830 "Beilstein Registry Number"
is_a: CHEBI:17387
relationship: has_functional_parent CHEBI:11060

[Term]
id: CHEBI:16347
name: (R)-carnitine
alt_id: CHEBI:13091
alt_id: CHEBI:21256
alt_id: CHEBI:6202
alt_id: CHEBI:281939
def: "A carnitine that has formula C7H15NO3." []
synonym: "Carnitor" EXACT BRAND_NAME [DrugBank:]
synonym: "Carnitene" EXACT BRAND_NAME [ChEBI:]
synonym: "(3R)-3-hydroxy-4-(trimethylammonio)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Carnitine" EXACT [ChemIDplus:]
synonym: "(-)-L-Carnitine" EXACT [ChemIDplus:]
synonym: "Carnicor" EXACT BRAND_NAME [ChEBI:]
synonym: "Carnitine" RELATED [ChemIDplus:]
synonym: "(R)-Carnitine" EXACT [KEGG COMPOUND:]
synonym: "Levocarnitine" EXACT [ChemIDplus:]
synonym: "Levocarnitine" EXACT [KEGG COMPOUND:]
synonym: "Vitamin BT" EXACT [KEGG COMPOUND:]
synonym: "L-Carnitine" EXACT [KEGG COMPOUND:]
synonym: "C7H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)C[C@H](O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-ZCFIWIBFBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4292315 "Beilstein Registry Number"
xref: Beilstein:5732837 "Beilstein Registry Number"
xref: KEGG COMPOUND:541-15-1 "CAS Registry Number"
xref: Gmelin:1782973 "Gmelin Registry Number"
xref: DrugBank:DB00583 "DrugBank"
xref: ChemIDplus:541-15-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00318 "KEGG COMPOUND"
is_a: CHEBI:17126
relationship: is_enantiomer_of CHEBI:11060
is_a: CHEBI:3424
relationship: is_conjugate_base_of CHEBI:39547
relationship: has_role CHEBI:35679

[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" EXACT [ChemIDplus:]
synonym: "O-propanoyl-carnitine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFAHZIUFPNSHSL-MRVPVSSYBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4137831 "Beilstein Registry Number"
xref: ChemIDplus:20064-19-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA07070005 "LIPID MAPS instance"
is_a: CHEBI:17387
relationship: has_functional_parent CHEBI:16347
relationship: has_role CHEBI:49110
relationship: has_role CHEBI:38147
relationship: has_role CHEBI:35842
relationship: has_role CHEBI:35480

[Term]
id: CHEBI:17159
name: (R)-carnitinamide
alt_id: CHEBI:6201
alt_id: CHEBI:21255
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" EXACT [KEGG COMPOUND:]
synonym: "L-carnitinamide" EXACT [UniProt:]
synonym: "C7H17N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)C[C@H](O)CC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H17N2O2/h8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWIXGIMKELMNGH-COKAFRKLDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02290 "KEGG COMPOUND"
xref: Beilstein:5731415 "Beilstein Registry Number"
is_a: CHEBI:48604
relationship: is_enantiomer_of CHEBI:50447
is_a: CHEBI:22475
relationship: has_functional_parent CHEBI:16347

[Term]
id: CHEBI:17387
name: O-acylcarnitine
alt_id: CHEBI:12712
alt_id: CHEBI:7673
alt_id: CHEBI:21940
relationship: has_functional_parent CHEBI:17126
relationship: has_functional_parent CHEBI:3424
is_a: CHEBI:33308

[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" EXACT [ChEBI:]
synonym: "C15H29NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXTATJFJDMJMIY-ZDUSSCGKBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02838 "KEGG COMPOUND"
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: "(3S)-3-palmitoyloxy-4-(trimethylammonio)butanoate" EXACT [IUPAC:]
synonym: "L-Palmitoylcarnitine" EXACT [KEGG COMPOUND:]
synonym: "L-palmitoyl-L-carnitine" EXACT [ChEBI:]
synonym: "C23H45NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOMRRQXKHMYMOC-NRFANRHFBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02990 "KEGG COMPOUND"
xref: KEGG COMPOUND:18877-64-0 "CAS Registry Number"
is_a: CHEBI:17387

[Term]
id: CHEBI:15960
name: O-acetylcarnitine
alt_id: CHEBI:21936
alt_id: CHEBI:7669
alt_id: CHEBI:12711
def: "A O-acylcarnitine that has formula C9H18NO4." []
synonym: "(2R)-2-(acetyloxy)-3-carboxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Acetylcarnitine" EXACT [KEGG COMPOUND:]
synonym: "O-Acetyl-L-carnitine" EXACT [KEGG COMPOUND:]
synonym: "C9H18NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@H](CC(O)=O)C[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H18NO4/h12H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDHQFKQIGNGIED-LNVSFNBDDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02571 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "3-Carboxy-N,N,N-trimethyl-2-(1-oxopropoxy)-1-propanaminium inner salt" EXACT [ChemIDplus:]
synonym: "Propionyl carnitine" EXACT [ChemIDplus:]
synonym: "O-Propionylcarnitine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFAHZIUFPNSHSL-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:4137829 "Beilstein Registry Number"
xref: ChemIDplus:17298-37-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03017 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17126
relationship: has_role CHEBI:35480
relationship: has_role CHEBI:35842
relationship: has_role CHEBI:38147
relationship: has_role CHEBI:49110
is_a: CHEBI:17387

[Term]
id: CHEBI:16758
name: 3-dehydrocarnitine
alt_id: CHEBI:1485
alt_id: CHEBI:11779
alt_id: CHEBI:19995
def: "A 3-oxo monocarboxylic acid that has formula C7H14NO3." []
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" EXACT [KEGG COMPOUND:]
synonym: "3-Dehydrocarnitine" EXACT [KEGG COMPOUND:]
synonym: "3-dehydrocarnitine" EXACT [UniProt:]
synonym: "3-carboxy-N,N,N-trimethyl-2-oxo-1-propanaminium" EXACT [ChEBI:]
synonym: "C7H14NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3/p+1/fC7H14NO3/h10H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNOWULSFLVIUDH-SZXAPDDQCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:10457-99-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02636 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17126
relationship: has_functional_parent CHEBI:3424
is_a: CHEBI:47881


[Term]
id: CHEBI:10979
name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate
synonym: "(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-((R)-3-hydroxybutanoyloxy)butanoate" EXACT [UniProt:]
synonym: "(R)-3-((R)-3-Hydroxybutanoyloxy)butanoate" EXACT [KEGG COMPOUND:]
synonym: "C8H13O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H13O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RILHUWWTCSDPAN-MQYGFESBDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04546 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:17663
relationship: has_functional_parent CHEBI:17968

[Term]
id: CHEBI:37054
name: 3-hydroxybutyrate
alt_id: CHEBI:606863
synonym: "3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/fC4H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-PEBFBRNQCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4127635 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17968
relationship: is_conjugate_base_of CHEBI:20067

[Term]
id: CHEBI:11047
name: (S)-3-hydroxybutyrate
alt_id: CHEBI:606864
def: "A 3-hydroxybutyrate that has formula C4H7O3." []
synonym: "(S)-3-Hydroxybutanoate" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxybutanoate" EXACT [UniProt:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-BQYZCIOTDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4175317 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03197 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:17290
relationship: is_enantiomer_of CHEBI:10983
is_a: CHEBI:37054

[Term]
id: CHEBI:10983
name: (R)-3-hydroxybutyrate
alt_id: CHEBI:606525
def: "A 3-hydroxybutyrate that has formula C4H7O3." []
synonym: "(3R)-3-hydroxybutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-hydroxybutanoate" EXACT [UniProt:]
synonym: "(R)-3-Hydroxybutanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H7O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-HQUDUMTBDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:6114857 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01089 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:11047
relationship: is_conjugate_base_of CHEBI:17066
is_a: CHEBI:37054

[Term]
id: CHEBI:13705
name: acetoacetate
synonym: "3-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butanoic acid, 3-oxo-, ion(1-)" EXACT [ChemIDplus:]
synonym: "Acetoacetate ion(1-)" EXACT [ChemIDplus:]
synonym: "acetoacetate" EXACT [UniProt:]
synonym: "Acetoacetate" EXACT [KEGG COMPOUND:]
synonym: "C4H5O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1/fC4H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDJHALXBUFZDSR-TZWAVNMPCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:141-81-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00164 "KEGG COMPOUND"
xref: UM-BBD:c0069 "UM-BBD compID"
xref: Beilstein:4128534 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17968
relationship: is_conjugate_base_of CHEBI:15344

[Term]
id: CHEBI:11951
name: 4-acetamidobutanoate
synonym: "CC(=O)NCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1/fC6H10NO3/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZTFMUBKZQVKLK-CCPRZFHTCC" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17968
relationship: is_conjugate_base_of CHEBI:17645

[Term]
id: CHEBI:11424
name: 2,3-dihydroxy-3-methylbutanoate
def: "A hydroxy monocarboxylic acid anion that has formula C5H9O4." []
synonym: "2,3-dihydroxy-3-methylbutanoate" EXACT [UniProt:]
synonym: "C5H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)C(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/fC5H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-KPLRCHEZCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:17968
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" EXACT [KEGG COMPOUND:]
synonym: "C5H9O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1/fC5H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-ZDTAUCSGDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04272 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "(2R)-2-hydroxy-4-[hydroxy(methyl)phosphoryl]butanoate" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:17968
relationship: is_conjugate_base_of CHEBI:55544

[Term]
id: CHEBI:32361
name: nonanoate
alt_id: CHEBI:126109
def: "A straight-chain saturated fatty acid anion that has formula C9H17O2." []
synonym: "nonanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pelargonate" EXACT [ChEBI:]
synonym: "CH3-[CH2]7-COO(-)" EXACT [IUPAC:]
synonym: "C9H17O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/p-1/fC9H17O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBUKVWPVBMHYJY-HNNPKKNTCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904165 "Beilstein Registry Number"
xref: Gmelin:329987 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:29019
is_a: CHEBI:58951
is_a: CHEBI:58954

[Term]
id: CHEBI:17830
name: 7,8-diaminononanoate
alt_id: CHEBI:20765
alt_id: CHEBI:12242
synonym: "7,8-diaminononanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-diaminononanoate" EXACT [UniProt:]
synonym: "C9H19N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C(N)CCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H19N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-BKDQZFEZCY" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01037 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32361
relationship: is_conjugate_base_of CHEBI:2247

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H17O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTJFTHOOADNOOS-PTRDEYCDDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:32361
relationship: is_conjugate_base_of CHEBI:55538

[Term]
id: CHEBI:25646
name: octanoate
alt_id: CHEBI:125842
def: "A straight-chain saturated fatty acid anion that has formula C8H15O2." []
synonym: "octanoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "octanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]6-COO(-)" EXACT [ChEBI:]
synonym: "caprylate" EXACT [ChemIDplus:]
synonym: "C8H15O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1/fC8H15O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWZKQHOCKIZLMA-BIDOXBKACN" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0047 "UM-BBD compID"
xref: Beilstein:3588079 "Beilstein Registry Number"
xref: Gmelin:329219 "Gmelin Registry Number"
xref: ChemIDplus:74-81-7 "CAS Registry Number"
relationship: is_conjugate_base_of CHEBI:28837
is_a: CHEBI:58951
is_a: CHEBI:58954

[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
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" EXACT [KEGG COMPOUND:]
synonym: "OPC-8:0" EXACT [KEGG COMPOUND:]
synonym: "8-[(1R,2R)-3-oxo-2-{(Z)-pent-2-enyl}cyclopentyl]octanoate" EXACT [UniProt:]
synonym: "C18H29O3" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)CCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H29O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZXZFDKIRZBJEP-UNEULJHODD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04780 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25646
relationship: is_conjugate_base_of CHEBI:49265

[Term]
id: CHEBI:30313
name: lipoate
alt_id: CHEBI:14519
alt_id: CHEBI:25056
synonym: "5-(1,2-dithiolan-3-yl)pentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipoate" EXACT [UniProt:]
synonym: "C8H13O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC1CCSS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/fC8H13O2S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-AWGIXHOJCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2110645 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:16494
relationship: has_functional_parent CHEBI:25646

[Term]
id: CHEBI:30316
name: dihydrolipoate
alt_id: CHEBI:14154
alt_id: CHEBI:23751
synonym: "6,8-dimercaptooctanoate" EXACT [ChEBI:]
synonym: "6,8-disulfanyloctanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrolipoate" EXACT [UniProt:]
synonym: "C8H15O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCCCC(S)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/fC8H15O2S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-FWSWFHDRCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:603189 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:25646
relationship: is_conjugate_base_of CHEBI:18047

[Term]
id: CHEBI:48946
name: 2-methylbutyrate
alt_id: CHEBI:150706
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-KYKHXDEHCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4127269 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:58955
is_a: CHEBI:58953
is_a: CHEBI:48946

[Term]
id: CHEBI:48942
name: isovalerate
alt_id: CHEBI:606517
def: "A branched-chain saturated fatty acid anion that has formula C5H9O2." []
synonym: "3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1/fC5H9O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWYFCOCPABKNJV-KYKHXDEHCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:773692 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:28484
is_a: CHEBI:58951
is_a: CHEBI:58956

[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" EXACT [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:58954
name: straight-chain saturated fatty acid anion
def: "Any saturated fatty acid without any carbon side-chain." []
synonym: "straight-chain saturated fatty acid anions" EXACT [ChEBI:]
is_a: CHEBI:58953

[Term]
id: CHEBI:58955
name: branched-chain fatty acid anion
def: "Any fatty acid with a carbon side-chain or isopropyl termination." []
synonym: "branched-chain fatty acid anions" EXACT [ChEBI:]
is_a: CHEBI:28868

[Term]
id: CHEBI:59326
name: prostaglandin carboxylic acid anion
def: "Conjugate base of any prostaglandin." []
synonym: "prostaglandin carboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:28868

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H33O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMVPRGQOIOIIMI-DMOCKZONDI" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGKHCLZFGPIKKU-MMFGNTCRDO" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUIBPGHAXSCVRF-WTUNCOFGDT" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H29O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRTJDWROBKPZNV-FFUKYCMIDI" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXPBDCBTMSKCKZ-HCQHQEJRDO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUJMXIQZWPZMNQ-DCMQNTTJDT" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAQKFAOMNZTLHT-RGICXJPQDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8135954 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H33O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-NZCAYYATDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6438364 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIBNHAJFJUQSRA-FXNFXWSLDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15554
is_a: CHEBI:59326

[Term]
id: CHEBI:57406
name: prostaglandin D2(1-)
def: "Conjugate base of prostaglandin D2." []
synonym: "prostaglandin D2 anion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHMBVRSPMRCCGG-KRLYVPILDM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H29O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCLHGWBUIYKBPM-WMEOSOHVDT" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H29O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEQAHADLFLAPQL-OXMOVIIMDQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15557
is_a: CHEBI:59326

[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-)" EXACT [ChemIDplus:]
synonym: "prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-propenoate" EXACT [ChemIDplus:]
synonym: "Propenoate" RELATED [KEGG COMPOUND:]
synonym: "acrylate" EXACT [UniProt:]
synonym: "C3H3O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1/fC3H3O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIXOWILDQLNWCW-SIBDFBDLCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10344-93-1 "CAS Registry Number"
xref: Gmelin:323518 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00511 "KEGG COMPOUND"
xref: Beilstein:3931336 "Beilstein Registry Number"
xref: UM-BBD:c0113 "UM-BBD compID"
xref: Beilstein:3535778 "Beilstein Registry Number"
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18308

[Term]
id: CHEBI:25218
name: methacrylate
synonym: "2-methylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-2-propenoate" EXACT [ChemIDplus:]
synonym: "methacrylate" EXACT [UM-BBD:]
synonym: "2-methyl-2-propenoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/p-1/fC4H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CERQOIWHTDAKMF-CEKCMKIUCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18358-13-9 "CAS Registry Number"
xref: Beilstein:3587577 "Beilstein Registry Number"
xref: UM-BBD:c0520 "UM-BBD compID"
xref: Gmelin:324367 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:25219
relationship: has_functional_parent CHEBI:37080

[Term]
id: CHEBI:18021
name: phosphoenolpyruvate
alt_id: CHEBI:26054
alt_id: CHEBI:14812
alt_id: CHEBI:8147
synonym: "2-(phosphonooxy)acrylate" EXACT [ChemIDplus:]
synonym: "PHOSPHOENOLPYRUVATE" EXACT [MSDchem:]
synonym: "2-(phosphonooxy)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-propenoate phosphate (ester)" EXACT [CBN:]
synonym: "2-(phosphonooxy)-2-propenoate" EXACT [CBN:]
synonym: "O-phosphono-enol-pyruvate" EXACT [CBN:]
synonym: "2-hydroxy-2-propenoate (dihydrogen phosphate) (ester)" EXACT [CBN:]
synonym: "phosphoenolpyruvate" EXACT [UniProt:]
synonym: "PEP" RELATED [KEGG COMPOUND:]
synonym: "Phosphoenolpyruvate" EXACT [KEGG COMPOUND:]
synonym: "C3H4O6P" RELATED FORMULA [ChemIDplus:]
synonym: "OP(O)(=O)OC(=C)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1/fC3H4O6P/h6-7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTBNBXWJWCWCIK-BGPQCBGHCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:73-89-2 "CAS Registry Number"
xref: MSDchem:PEP "MSDchem"
xref: KEGG COMPOUND:C00074 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37080
relationship: is_conjugate_base_of CHEBI:44897

[Term]
id: CHEBI:15364
name: propynoate
alt_id: CHEBI:14908
alt_id: CHEBI:26312
def: "A monocarboxylic acid anion that has formula C3HO2." []
synonym: "propiolate" EXACT [ChEBI:]
synonym: "Acetylenemonocarboxylate" EXACT [KEGG COMPOUND:]
synonym: "prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "propynoate" EXACT [UniProt:]
synonym: "acetylenecarboxylate" EXACT [ChEBI:]
synonym: "C3HO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1/fC3HO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UORVCLMRJXCDCP-XRLSSLCECH" EXACT InChIKey [ChEBI:]
xref: Gmelin:323514 "Gmelin Registry Number"
xref: Beilstein:3903650 "Beilstein Registry Number"
xref: ChEBI:C00804 "KEGG COMPOUND"
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:33199

[Term]
id: CHEBI:36056
name: furancarboxylate
synonym: "furancarboxylates" EXACT [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: "2-furoate" EXACT [UniProt:]
synonym: "C5H3O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccco1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1/fC5H3O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMNDYUVBFMFKNZ-MTBIHGRJCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1366018 "Beilstein Registry Number"
xref: Gmelin:326316 "Gmelin Registry Number"
xref: ChEBI:C01546 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1/fC5H3O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHCCAYCGZOLTEU-MTBIHGRJCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:675134 "Gmelin Registry Number"
is_a: CHEBI:36056
relationship: is_conjugate_base_of CHEBI:30846

[Term]
id: CHEBI:36059
name: hydroxy monocarboxylic acid anion
def: "Any carboxylic acid derivative carrying a single carboxylate group and at least one hydroxy substituent." []
synonym: "hydroxy monocarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:24675
name: hydroxybenzoate
def: "Any benzoic acid derivative carrying a single carboxylate group and at least one hydroxy substituent." []
synonym: "hydroxybenzoates" EXACT [ChEBI:]
is_a: CHEBI:22718
is_a: CHEBI:36059

[Term]
id: CHEBI:25388
name: monohydroxybenzoate
synonym: "monohydroxybenzoates" EXACT [ChEBI:]
is_a: CHEBI:24675

[Term]
id: CHEBI:16193
name: 3-hydroxybenzoate
alt_id: CHEBI:20063
alt_id: CHEBI:11828
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJFXRHURBJZNAO-FKCFVIOXCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:327380 "Gmelin Registry Number"
xref: Beilstein:3904772 "Beilstein Registry Number"
xref: UM-BBD:c0187 "UM-BBD compID"
xref: ChEBI:C00587 "KEGG COMPOUND"
is_a: CHEBI:25388
relationship: has_functional_parent CHEBI:16150
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" EXACT [UniProt:]
synonym: "C7H3Br2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cc(cc1Br)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1/fC7H3Br2O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHWAJJWKNLWZGJ-FSENOAHTCL" EXACT InChIKey [ChEBI:]
xref: UM-BBD:3337-62-0 "CAS Registry Number"
xref: UM-BBD:c0509 "UM-BBD compID"
is_a: CHEBI:25388
relationship: has_functional_parent CHEBI:16150
relationship: is_conjugate_base_of CHEBI:1395
relationship: has_functional_parent CHEBI:19391

[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-hydroxybenzoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "4-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxybenzoate" EXACT [ChemIDplus:]
synonym: "4-hydroxybenzoate" EXACT [UniProt:]
synonym: "C7H5O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJKROLUGYXJWQN-FKCFVIOXCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:456-23-5 "CAS Registry Number"
xref: Beilstein:3589159 "Beilstein Registry Number"
xref: Gmelin:326508 "Gmelin Registry Number"
xref: ChEBI:C00156 "KEGG COMPOUND"
xref: ChEBI:c0104 "UM-BBD compID"
is_a: CHEBI:25388
relationship: has_functional_parent CHEBI:16150
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: "vanillate" EXACT [UniProt:]
synonym: "4-HYDROXY-3-METHOXYBENZOATE" EXACT [MSDchem:]
synonym: "C8H7O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKOLLVMJNQIZCI-UICIYXCWCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6504377 "Beilstein Registry Number"
xref: ChEBI:C06672 "KEGG COMPOUND"
xref: ChEBI:c0194 "UM-BBD compID"
xref: MSDchem:VNL "MSDchem"
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:606550
alt_id: CHEBI:15061
def: "A monohydroxybenzoate that has formula C7H5O3." []
synonym: "o-hydroxybenzoate" EXACT [ChemIDplus:]
synonym: "2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxybenzoic acid ion(1-)" EXACT [ChemIDplus:]
synonym: "sal" RELATED [IUPAC:]
synonym: "Salicylate" EXACT [KEGG COMPOUND:]
synonym: "salicylate" EXACT [UniProt:]
synonym: "C7H5O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1/fC7H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGSDEFSMJLZEOE-FKCFVIOXCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63-36-5 "CAS Registry Number"
xref: Beilstein:3605209 "Beilstein Registry Number"
xref: Gmelin:3417 "Gmelin Registry Number"
xref: ChEBI:c0043 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:16914
is_a: CHEBI:25388

[Term]
id: CHEBI:20415
name: 4-hydroxymethylsalicylate
relationship: has_functional_parent CHEBI:30762

[Term]
id: CHEBI:20630
name: 5-sulfonatosalicylate
is_a: CHEBI:36086
relationship: has_functional_parent CHEBI:30762

[Term]
id: CHEBI:20551
name: 5-aminosalicylate
synonym: "5-amino-2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO3" RELATED FORMULA [UM-BBD:]
synonym: "Nc1ccc(O)c(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBOPZPXVLCULAV-TYHVVHBXCH" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0732 "UM-BBD compID"
xref: Beilstein:8144503 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30762
relationship: is_conjugate_base_of CHEBI:6775

[Term]
id: CHEBI:20141
name: 3-methylsalicylate
relationship: has_functional_parent CHEBI:30762

[Term]
id: CHEBI:20450
name: 4-methylsalicylate
relationship: has_functional_parent CHEBI:30762

[Term]
id: CHEBI:36658
name: 6-methylsalicylate
alt_id: CHEBI:19648
alt_id: CHEBI:12224
synonym: "6-Methylsalicylate" EXACT [KEGG COMPOUND:]
synonym: "6-Methyl 2-hydroxybenzenecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-6-methylbenzoate" RELATED [ChEBI:]
synonym: "2,6-cresotate" EXACT [ChEBI:]
synonym: "6-hydroxy-o-toluate" EXACT [ChEBI:]
synonym: "2-hydroxy-6-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methylsalicylate" EXACT [UniProt:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(O)c1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCJMNOSIAGSZBM-QAWVUHKJCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02657 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30762
relationship: is_conjugate_base_of CHEBI:17637

[Term]
id: CHEBI:13719
name: acetylsalicylate
alt_id: CHEBI:606546
synonym: "2-(acetyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylsalicylate" EXACT [UniProt:]
synonym: "C9H7O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Oc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1/fC9H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSYNRYMUTXBXSQ-XECKGPEYCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3906821 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30762
relationship: is_conjugate_base_of CHEBI:15365

[Term]
id: CHEBI:48884
name: azaheterocycle salicylate salt
synonym: "azaheterocycle salicylate salt" EXACT [ChEBI:]
synonym: "azaheterocycle salicylate salts" EXACT [ChEBI:]
is_a: CHEBI:46850
relationship: has_part CHEBI:30762

[Term]
id: CHEBI:48883
name: physostigmine salicylate
alt_id: CHEBI:300958
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H;9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZOTZTANVBDFOF-OTPAVWDFDU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02418 "KEGG DRUG"
is_a: CHEBI:48884
relationship: has_part CHEBI:27953

[Term]
id: CHEBI:1617
name: 4-hydroxy-3-octaprenylbenzoate
def: "A monohydroxybenzoate that has formula C47H69O3." []
synonym: "3-Octaprenyl-4-hydroxybenzoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC47H69O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTIBHEBNILDQKX-LVQLYRGFDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05809 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16150
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1/fC7H3Cl2O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AULKDLUOQCUNOK-JWNWTCHPCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25388
relationship: has_functional_parent CHEBI:16150
relationship: is_conjugate_base_of CHEBI:53685

[Term]
id: CHEBI:36084
name: dihydroxybenzoate
synonym: "dihydroxybenzoates" EXACT [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-p-cumate" EXACT [UniProt:]
synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroxy-4-isopropylbenzoate" EXACT [ChEBI:]
synonym: "4-isopropyl-o-pyrocatechuate" EXACT [ChEBI:]
synonym: "2,3-dihydroxy-4-(1-methylethyl)benzoate" EXACT [ChEBI:]
synonym: "C10H11O4" RELATED FORMULA [UM-BBD:]
synonym: "CC(C)c1ccc(C([O-])=O)c(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHDLAGPONFNQMZ-LQGGMGLACQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06580 "KEGG COMPOUND"
xref: UM-BBD:c0380 "UM-BBD compID"
is_a: CHEBI:36084
relationship: has_functional_parent CHEBI:25822
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" EXACT [ChEBI:]
synonym: "2,3-Dihydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxysalicylate" EXACT [ChEBI:]
synonym: "catechol-3-carboxylate" EXACT [ChEBI:]
synonym: "2,3-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroxybenzoate" EXACT [UniProt:]
synonym: "C7H5O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(C([O-])=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLDQAMYCGOIJDV-HNGYCTMICT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3666805 "Beilstein Registry Number"
xref: ChEBI:C00196 "KEGG COMPOUND"
xref: ChEBI:c0056 "UM-BBD compID"
is_a: CHEBI:36084
relationship: has_functional_parent CHEBI:16150
relationship: is_conjugate_base_of CHEBI:18026

[Term]
id: CHEBI:16162
name: o-orsellinate
alt_id: CHEBI:14700
alt_id: CHEBI:25724
alt_id: CHEBI:11441
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/fC8H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMKYESDOVDKZKV-UICIYXCWCP" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01839 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:32807
is_a: CHEBI:36084

[Term]
id: CHEBI:36085
name: trihydroxybenzoate
synonym: "trihydroxybenzoates" EXACT [ChEBI:]
is_a: CHEBI:24675

[Term]
id: CHEBI:16918
name: gallate
alt_id: CHEBI:14291
alt_id: CHEBI:11686
alt_id: CHEBI:24178
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1/fC7H5O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNTHITQWFMADLM-YPRWJDFYCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:328003 "Gmelin Registry Number"
xref: Beilstein:3907457 "Beilstein Registry Number"
xref: ChEBI:c0006 "UM-BBD compID"
xref: ChEBI:C01424 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30778
is_a: CHEBI:36085

[Term]
id: CHEBI:19950
name: 3-O-methylgallate
synonym: "4,5-Dihydroxy-m-anisate" EXACT [ChEBI:]
synonym: "3,4-dihydroxy-5-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(O)c1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWCCUYSXAYTNKA-HKLIGGQBCV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16918
relationship: is_conjugate_base_of CHEBI:28647

[Term]
id: CHEBI:17866
name: digallate
alt_id: CHEBI:23722
alt_id: CHEBI:14142
alt_id: CHEBI:147567
def: "A trihydroxybenzoate that has formula C14H9O9." []
synonym: "3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "digallate" EXACT [UniProt:]
synonym: "C14H9O9" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H9O9/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COVFEVWNJUOYRL-OGIDJUQTCP" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01572 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1/fC7H4ClO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKBASRXWGAGQDP-KKLXZNAKCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3608526 "Beilstein Registry Number"
xref: Gmelin:482088 "Gmelin Registry Number"
is_a: CHEBI:23133
is_a: CHEBI:24675
relationship: is_conjugate_base_of CHEBI:420128

[Term]
id: CHEBI:15992
name: 1-hydroxy-2-naphthoate
alt_id: CHEBI:11261
alt_id: CHEBI:309397
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-)" EXACT [ChEBI:]
synonym: "1-hydroxy-2-naphthoate" EXACT [UniProt:]
synonym: "C11H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(ccc2ccccc12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJJCQDRGABAVBB-QMMHSWTOCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3906464 "Beilstein Registry Number"
xref: Gmelin:332420 "Gmelin Registry Number"
xref: ChEBI:C03203 "KEGG COMPOUND"
xref: ChEBI:c0438 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36107
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: "shikimate" EXACT [UniProt:]
synonym: "C7H9O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H9O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXOHGGNKMLTUBP-GZMWHZPRDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36126
relationship: is_conjugate_base_of CHEBI:16119
is_a: CHEBI:36059

[Term]
id: CHEBI:16630
name: 3-dehydroshikimate
alt_id: CHEBI:12123
alt_id: CHEBI:19998
alt_id: CHEBI:11782
alt_id: CHEBI:20566
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLWWJZMPHJJOPH-BCAQGKPDDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2938338 "Beilstein Registry Number"
xref: ChEBI:C02637 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36208
relationship: is_conjugate_base_of CHEBI:30918

[Term]
id: CHEBI:36204
name: 12-hydroxylaurate
def: "A hydroxy monocarboxylic acid anion that has formula C12H23O3." []
synonym: "12-hydroxydodecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1/fC12H23O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDHCZVWCTKTBRY-KHVLDNHDCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:4801712 "Beilstein Registry Number"
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:39567

[Term]
id: CHEBI:37319
name: 2-hydroxypenta-2,4-dienoate
def: "A hydroxy monocarboxylic acid anion that has formula C5H5O3." []
synonym: "2-hydroxypenta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-2,4-pentadienoate" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxypenta-2,4-dienoate" EXACT [KEGG COMPOUND:]
synonym: "C5H5O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=C(O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/fC5H5O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-UHVOWMNUCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00596 "KEGG COMPOUND"
is_a: CHEBI:36059
relationship: has_functional_parent CHEBI:37322
relationship: is_conjugate_base_of CHEBI:18355
relationship: is_tautomer_of CHEBI:11641

[Term]
id: CHEBI:15980
name: (R)-pantoate
alt_id: CHEBI:11006
alt_id: CHEBI:44662
alt_id: CHEBI:350
alt_id: CHEBI:18696
alt_id: CHEBI:18695
def: "A hydroxy monocarboxylic acid anion that has formula C6H11O4." []
synonym: "(2R)-2,4-dihydroxy-3,3-dimethylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-pantoate" EXACT [UniProt:]
synonym: "PANTOATE" EXACT [MSDchem:]
synonym: "(R)-Pantoate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)[C@@H](O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTOIIPJYVQJATP-UVYZTUIXDH" EXACT InChIKey [ChEBI:]
xref: MSDchem:PAF "MSDchem"
xref: KEGG COMPOUND:C00522 "KEGG COMPOUND"
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:18697

[Term]
id: CHEBI:11305
name: 10-hydroxydecanoate
def: "A hydroxy monocarboxylic acid anion that has formula C10H19O3." []
synonym: "10-hydroxydecanoate" EXACT [UniProt:]
synonym: "C10H19O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1/fC10H19O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJCJVMMDTBEITC-LESHCUFDCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4800124 "Beilstein Registry Number"
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:17409

[Term]
id: CHEBI:53326
name: 3,4-dihydroxymandelate
synonym: "OC(C([O-])=O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H7O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHMISIYKIHAJW-HKLIGGQBCW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:27637

[Term]
id: CHEBI:55329
name: 16-hydroxypalmitate
def: "A C16 omega-hydroxy-monocarboxylic acid anion." []
synonym: "16-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H31O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCCCCCCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H31O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGAGPNKCDRTDHP-KVWFTCEKCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:7346679 "Beilstein Registry Number"
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:55328

[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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:52618
is_a: CHEBI:36059

[Term]
id: CHEBI:58123
name: (2S)-2-hydroxy monocarboxylate
def: "The conjugate base of a (2S)-2-hydroxy monocarboxylic acid." []
synonym: "(2S)-2-hydroxy monocarboxylates" EXACT [ChEBI:]
synonym: "C2H2O3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([*])C([O-])=O" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H13O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUZNWVREDOAOGD-ZBJOIODQDH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1/fC5H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMDWGEGFJUBKLB-IIIUPWJTDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3604088 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H19O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVFORCKFTWHFAR-VLQUIZFQDG" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20805
is_a: CHEBI:36059

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H22N3O18P2/h18-19H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-NNHXRJOVDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5218686 "Beilstein Registry Number"
is_a: CHEBI:58945
is_a: CHEBI:36059
relationship: is_conjugate_base_of CHEBI:28581

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1/fC3H5N2O4/h5H,4H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-BKKXOEGIDZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15412
is_a: CHEBI:36059

[Term]
id: CHEBI:58683
name: 3-sulfonatolactate(2-)
def: "Conjugate base 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/fC3H4O6S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-OFGGIFEPCQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38023
is_a: CHEBI:36059
is_a: CHEBI:33554

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H13O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMNMFMYKFRXRFH-NMFVEUCVCS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-IKZIOENIDL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H6O8P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-BUPYJUKQDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:5566997 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWQSYZVAOWYCNP-BZGVGQLZDL" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49008
is_a: CHEBI:36059

[Term]
id: CHEBI:57409
name: 15(S)-HETE(1-)
def: "Conjugate base of 15(S)-HETE." []
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H31O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSFATNQSLKRBCI-CMYMXZKTDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15558
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTPROPUVXIZJPL-ZWTPVETGDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15566
is_a: CHEBI:36059

[Term]
id: CHEBI:22718
name: benzoates
is_a: CHEBI:35757
is_a: CHEBI:33215

[Term]
id: CHEBI:23133
name: chlorobenzoate
synonym: "chlorobenzoates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATCRIUVQKHMXSH-AJRJNXLJCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:329290 "Gmelin Registry Number"
xref: Beilstein:4135889 "Beilstein Registry Number"
xref: ChEBI:c0188 "UM-BBD compID"
relationship: has_functional_parent CHEBI:16150
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" EXACT [NIST Chemistry WebBook:]
synonym: "m-chlorobenzoate" EXACT [ChEBI:]
synonym: "3-chlorobenzoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "3-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4ClO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LULAYUGMBFYYEX-UCTCPSKUCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:3663 "Gmelin Registry Number"
xref: Beilstein:3904773 "Beilstein Registry Number"
xref: ChemIDplus:16887-60-8 "CAS Registry Number"
relationship: is_conjugate_base_of CHEBI:49410
is_a: CHEBI:23133
relationship: has_functional_parent CHEBI:16150

[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" EXACT [ChEBI:]
synonym: "pCl-benzoate anion" EXACT [NIST Chemistry WebBook:]
synonym: "4-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chlorobenzoate" EXACT [UniProt:]
synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4ClO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRHGYUZYPHTUJZ-UCTCPSKUCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904780 "Beilstein Registry Number"
xref: Gmelin:326210 "Gmelin Registry Number"
xref: ChEBI:C02370 "KEGG COMPOUND"
xref: ChEBI:c0103 "UM-BBD compID"
relationship: has_functional_parent CHEBI:16150
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1/fC7H3Cl2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRUDNSFOFOQZDA-AJRJNXLJCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3667228 "Beilstein Registry Number"
is_a: CHEBI:23133
relationship: is_conjugate_base_of CHEBI:48623
relationship: has_functional_parent CHEBI:16150

[Term]
id: CHEBI:28303
name: 2-chlorobenzoate
alt_id: CHEBI:19505
alt_id: CHEBI:11540
def: "A chlorobenzoate that has formula C7H4ClO2." []
synonym: "o-chlorobenzoate" EXACT [ChEBI:]
synonym: "oCl-benzoate anion" EXACT [NIST Chemistry WebBook:]
synonym: "2-chlorobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chorobenzoate" EXACT [UniProt:]
synonym: "C7H4ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4ClO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKCLCGXPQILATA-UCTCPSKUCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:131215 "Gmelin Registry Number"
xref: Beilstein:1869218 "Beilstein Registry Number"
xref: ChEBI:C02357 "KEGG COMPOUND"
xref: ChEBI:c0355 "UM-BBD compID"
is_a: CHEBI:23133
relationship: has_functional_parent CHEBI:16150
relationship: is_conjugate_base_of CHEBI:30793

[Term]
id: CHEBI:24070
name: fluorobenzoate
synonym: "fluorobenzoates" EXACT [ChEBI:]
is_a: CHEBI:22718
relationship: has_functional_parent CHEBI:5115

[Term]
id: CHEBI:27839
name: 2-fluorobenzoate
alt_id: CHEBI:1096
alt_id: CHEBI:19576
def: "A fluorobenzoate that has formula C7H4FO2." []
synonym: "2-Fluorobenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H4FO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSTREUWFTAOOKS-GQPQMSJLCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:4132822 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02359 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:19577
relationship: has_functional_parent CHEBI:16150
is_a: CHEBI:24070

[Term]
id: CHEBI:28665
name: 3-fluorobenzoate
alt_id: CHEBI:1504
alt_id: CHEBI:20020
def: "A fluorobenzoate that has formula C7H4FO2." []
synonym: "m-fluorobenzoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXNBDFWNYRNIBH-GQPQMSJLCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3663558 "Beilstein Registry Number"
xref: UM-BBD:c1072 "UM-BBD compID"
xref: KEGG COMPOUND:C02364 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:20021
relationship: has_functional_parent CHEBI:16150
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" EXACT [UM-BBD:]
synonym: "4-Fluorobenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H4FO2" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4FO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBYDXOIZLAWGSL-GQPQMSJLCN" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c1039 "UM-BBD compID"
xref: Beilstein:3904779 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02371 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:20364
relationship: has_functional_parent CHEBI:16150
is_a: CHEBI:24070

[Term]
id: CHEBI:22494
name: aminobenzoate
synonym: "aminobenzoates" EXACT [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:17836
name: 4-aminobenzoate
alt_id: CHEBI:20314
alt_id: CHEBI:387212
alt_id: CHEBI:11959
def: "An aminobenzoate that has formula C7H6NO2." []
synonym: "p-aminobenzoate" EXACT [ChemIDplus:]
synonym: "4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminobenzoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "4-aminobenzoate" EXACT [UniProt:]
synonym: "C7H6NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALYNCZNDIQEVRV-QHYNMIRWCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:82609 "Gmelin Registry Number"
xref: ChemIDplus:2906-28-7 "CAS Registry Number"
xref: Beilstein:3904778 "Beilstein Registry Number"
xref: ChEBI:c0550 "UM-BBD compID"
xref: ChEBI:C00568 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16150
relationship: is_conjugate_base_of CHEBI:30753
is_a: CHEBI:22494

[Term]
id: CHEBI:25618
name: o-hydroxyaminobenzoate
is_a: CHEBI:22494
relationship: has_functional_parent CHEBI:16150

[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: "anthranilate" EXACT [UniProt:]
synonym: "C7H6NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWZYAGGXGHYGMB-QHYNMIRWCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904977 "Beilstein Registry Number"
xref: Gmelin:131077 "Gmelin Registry Number"
xref: ChEBI:C00108 "KEGG COMPOUND"
xref: ChEBI:c0345 "UM-BBD compID"
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
synonym: "N-methyl-o-aminobenzoic acid" EXACT [ChEBI:]
synonym: "N-methylanthranilate" EXACT [UniProt:]
synonym: "N-Methylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "2-(methylamino)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8NO2" RELATED FORMULA [ChEBI:]
synonym: "CNc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1/fC8H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVMBPWMAQDVZCM-MKSIZTQOCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03005 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:16394

[Term]
id: CHEBI:36558
name: 3-hydroxy-4-methylanthranilate
alt_id: CHEBI:20046
alt_id: CHEBI:11816
synonym: "Cc1ccc(C([O-])=O)c(N)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/p-1/fC8H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYZONAXDAWHDMN-VYCWDYNMCV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:16116

[Term]
id: CHEBI:36559
name: 3-hydroxyanthranilate
alt_id: CHEBI:11826
alt_id: CHEBI:20061
alt_id: CHEBI:11800
synonym: "2-amino-3-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(O)cccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1/fC7H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJXSWCUQABXPFS-TYHVVHBXCE" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00632 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:15793

[Term]
id: CHEBI:20109
name: 3-methoxyanthranilate
synonym: "2-amino-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "COc1cccc(C([O-])=O)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1/fC8H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXOPCLUOUFQBJV-VYCWDYNMCB" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05831 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:27440
relationship: has_functional_parent CHEBI:16567

[Term]
id: CHEBI:36564
name: N-benzoyl-4-methoxyanthranilate
alt_id: CHEBI:12590
alt_id: CHEBI:21677
synonym: "2-benzamido-4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(benzoylamino)-4-methoxybenzoate" EXACT [ChEBI:]
synonym: "N-benzoyl-4-methoxyanthranilate" EXACT [UniProt:]
synonym: "C15H12NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(C([O-])=O)c(NC(=O)c2ccccc2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H12NO4/h16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZSBJWOTLHVBNU-RWIIGTHECY" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04208 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:28609

[Term]
id: CHEBI:16803
name: N-acetylanthranilate
alt_id: CHEBI:12465
alt_id: CHEBI:7194
alt_id: CHEBI:21602
synonym: "2-(acetylamino)benzoate" EXACT [ChEBI:]
synonym: "2-acetamidobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetylanthranilate" EXACT [UniProt:]
synonym: "N-Acetylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C9H8NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H8NO3/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSACCXVHEVWNMX-ILGQVUDXCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06332 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:36555

[Term]
id: CHEBI:18410
name: N-formylanthranilate
alt_id: CHEBI:21716
alt_id: CHEBI:12508
synonym: "2-(formylamino)benzoate" EXACT [ChEBI:]
synonym: "2-formamidobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "Formylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "N-formylanthranilate" EXACT [UniProt:]
synonym: "C8H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1NC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1/fC8H6NO3/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLLPDUXGHXIXIW-JEBVVMMBCD" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:36575

[Term]
id: CHEBI:17331
name: N-benzoylanthranilate
alt_id: CHEBI:21682
alt_id: CHEBI:7252
alt_id: CHEBI:12491
synonym: "2-(benzoylamino)benzoate" EXACT [IUPAC:]
synonym: "2-benzamidobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Benzoylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "N-benzoylanthranilate" EXACT [UniProt:]
synonym: "C14H10NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1NC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H10NO3/h15H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXVLIIDDWFGYCV-ZNNBRAPFCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03141 "KEGG COMPOUND"
xref: KEGG COMPOUND:579-93-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16567
relationship: is_conjugate_base_of CHEBI:50037

[Term]
id: CHEBI:18277
name: N-(5-phospho-beta-D-ribosyl)anthranilate
alt_id: CHEBI:12432
alt_id: CHEBI:21472
alt_id: CHEBI:21488
alt_id: CHEBI:12431
synonym: "N-(2-carboxylatophenyl)-5-O-phosphonato-beta-D-ribofuranosylamine" EXACT [ChEBI:]
synonym: "N-(5-Phospho-beta-D-ribosyl)anthranilate" EXACT [KEGG COMPOUND:]
synonym: "N-(5'-Phosphoribosyl)anthranilate" RELATED [ChemIDplus:]
synonym: "N-(2-carboxylatophenyl)-beta-D-ribofuranosylamine 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(5-Phospho-D-ribosyl)anthranilate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H13NO9P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMFMJXPRNJUYMB-UXXHFDAZDB" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04302 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:7091
relationship: has_functional_parent CHEBI:16567

[Term]
id: CHEBI:30761
name: 3-aminobenzoate
def: "An aminobenzoate that has formula C7H6NO2." []
synonym: "3-aminobenzoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "3-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1/fC7H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFDUHJPVQKIXHO-QHYNMIRWCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:131189 "Gmelin Registry Number"
xref: Beilstein:1867698 "Beilstein Registry Number"
xref: ChemIDplus:2906-33-4 "CAS Registry Number"
is_a: CHEBI:22494
relationship: is_conjugate_base_of CHEBI:42682

[Term]
id: CHEBI:16150
name: benzoate
alt_id: CHEBI:606524
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" EXACT [NIST Chemistry WebBook:]
synonym: "benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "benzoate" EXACT [UniProt:]
synonym: "C7H5O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1/fC7H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPYMKLBDIGXBTP-UJYIWYDQCH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:766-76-7 "CAS Registry Number"
xref: ChemIDplus:766-76-7 "CAS Registry Number"
xref: Beilstein:1862486 "Beilstein Registry Number"
xref: Gmelin:2945 "Gmelin Registry Number"
xref: ChEBI:c0121 "UM-BBD compID"
xref: ChEBI:C00180 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30746
is_a: CHEBI:22718

[Term]
id: CHEBI:20476
name: 4-sulfonatobenzoate(2-)
synonym: "4-sulfonatobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)O3S-C6H4-COO(-)" EXACT [ChEBI:]
synonym: "4-sulphonatobenzoate" EXACT [ChEBI:]
synonym: "C7H4O5S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc(cc1)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H4O5S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWAQOZGATRIYQG-KBURPEHPCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2212420 "Beilstein Registry Number"
xref: ChEBI:c0304 "UM-BBD compID"
xref: ChEBI:C02236 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30789
relationship: has_functional_parent CHEBI:16150

[Term]
id: CHEBI:11935
name: 4-(beta-D-glucosyloxy)benzoate
def: "A benzoate that has formula C13H15O8." []
synonym: "4-(beta-D-glucosyloxy)benzoate" EXACT [UniProt:]
synonym: "4-(beta-D-Glucosyloxy)benzoate" EXACT [KEGG COMPOUND:]
synonym: "4-(beta-D-glucopyranosyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H15O8/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSSDYIMYZONMBL-NZOHXDQADP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03993 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1/fC7H4O2.Hg/q-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVFZSVRSDNUCGG-SFFLAJBCCY" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00985 "KEGG COMPOUND"
is_a: CHEBI:25193
relationship: is_conjugate_base_of CHEBI:28886
relationship: has_functional_parent CHEBI:16150

[Term]
id: CHEBI:16639
name: 4-methoxybenzoate
alt_id: CHEBI:20437
alt_id: CHEBI:12019
alt_id: CHEBI:479267
def: "A methoxybenzoate that has formula C8H7O3." []
synonym: "4-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-methoxybenzoate" EXACT [ChEBI:]
synonym: "4-methoxybenzoate" EXACT [UniProt:]
synonym: "C8H7O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEYHEAKUIGZSGI-QAWVUHKJCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905126 "Beilstein Registry Number"
xref: Gmelin:327894 "Gmelin Registry Number"
xref: ChEBI:C02519 "KEGG COMPOUND"
xref: ChEBI:c0370 "UM-BBD compID"
relationship: has_functional_parent CHEBI:16150
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" EXACT [UM-BBD:]
synonym: "C7H4NO4" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)c1ccccc1[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1/fC7H4NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLAMLWHELXOEJZ-WFAFYVQOCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1877429 "Beilstein Registry Number"
xref: ChEBI:c0771 "UM-BBD compID"
is_a: CHEBI:25552
relationship: is_conjugate_base_of CHEBI:25620
relationship: has_functional_parent CHEBI:16150

[Term]
id: CHEBI:36241
name: 3,4-dihydroxybenzoate
alt_id: CHEBI:11694
alt_id: CHEBI:14955
alt_id: CHEBI:19878
synonym: "3,4-dihydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H5O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1/fC7H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQUVCSBJEUQKSH-HNGYCTMICO" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00230 "KEGG COMPOUND"
xref: ChEBI:c0120 "UM-BBD compID"
relationship: has_functional_parent CHEBI:16150
relationship: is_conjugate_base_of CHEBI:36062
relationship: has_functional_parent CHEBI:30746

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTFQMPQJMDEWKJ-IXJKMYCHCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02363 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16150
is_a: CHEBI:23983
relationship: is_conjugate_base_of CHEBI:27990

[Term]
id: CHEBI:38228
name: macrophomate
synonym: "4-acetyl-3-methoxy-5-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-acetyl-3-methoxy-5-methylbenzoate ion" EXACT [ChEBI:]
synonym: "C11H11O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(C)c1C(C)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H11O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWSISRLRTQOQNE-ZJUWNJJCCD" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16150
relationship: is_conjugate_base_of CHEBI:38227

[Term]
id: CHEBI:31419
name: cloperastine fendizoate
relationship: has_functional_parent CHEBI:16150
is_a: CHEBI:48737

[Term]
id: CHEBI:23983
name: ethoxybenzoate
synonym: "ethoxybenzoates" EXACT [ChEBI:]
synonym: "ethoxybenzoate" EXACT [ChemIDplus:]
is_a: CHEBI:22718

[Term]
id: CHEBI:27021
name: toluate
synonym: "toluates" EXACT [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" EXACT [UM-BBD:]
synonym: "o-Methylbenzoate" EXACT [KEGG COMPOUND:]
synonym: "2-toluate" EXACT [ChEBI:]
synonym: "C8H7O2" RELATED FORMULA [UM-BBD:]
synonym: "Cc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWLPBLYKEWSWPD-CAGLWTAICS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1866622 "Beilstein Registry Number"
xref: ChEBI:C07215 "KEGG COMPOUND"
xref: ChEBI:c0251 "UM-BBD compID"
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" EXACT [KEGG COMPOUND:]
synonym: "3-methylbenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Methylbenzoate" EXACT [UM-BBD:]
synonym: "3-toluate" EXACT [ChEBI:]
synonym: "beta-bethylbenzoate" EXACT [ChEBI:]
synonym: "C8H7O2" RELATED FORMULA [UM-BBD:]
synonym: "Cc1cccc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPSDUZXPYCFOSQ-CAGLWTAICJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904551 "Beilstein Registry Number"
xref: ChEBI:c0243 "UM-BBD compID"
xref: ChEBI:C07211 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPNBBFKOUUSUDB-CAGLWTAICL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904552 "Beilstein Registry Number"
xref: ChEBI:C01454 "KEGG COMPOUND"
xref: ChEBI:c0202 "UM-BBD compID"
is_a: CHEBI:27021
relationship: is_conjugate_base_of CHEBI:36635

[Term]
id: CHEBI:25193
name: mercuribenzoate
synonym: "mercuribenzoates" EXACT [ChEBI:]
is_a: CHEBI:22718
is_a: CHEBI:25706

[Term]
id: CHEBI:25236
name: methoxybenzoate
synonym: "methoxybenzoates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/p-1/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILUJQPXNXACGAN-QAWVUHKJCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905613 "Beilstein Registry Number"
xref: Gmelin:329974 "Gmelin Registry Number"
is_a: CHEBI:25236
relationship: is_conjugate_base_of CHEBI:421840

[Term]
id: CHEBI:25552
name: nitrobenzoate
synonym: "nitrobenzoates" EXACT [ChEBI:]
is_a: CHEBI:22718

[Term]
id: CHEBI:36086
name: sulfonatobenzoate
synonym: "sulfonatobenzoates" EXACT [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" EXACT [KEGG DRUG:]
synonym: "Dexamethasone sodium-m-sulfobenzoate" EXACT [ChemIDplus:]
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: "Dexamethazone metasulfobenzoate sodium" EXACT [KEGG DRUG:]
synonym: "Santeson" EXACT [KEGG DRUG:]
synonym: "Dexamethasone-21-sulphobenzoate sodium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H32FO9S.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPBJOYICBFNIMN-FANCIAPMDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3936-02-5 "CAS Registry Number"
xref: KEGG DRUG:3936-02-5 "CAS Registry Number"
xref: KEGG DRUG:D01510 "KEGG DRUG"
relationship: has_functional_parent CHEBI:41879
is_a: CHEBI:36086

[Term]
id: CHEBI:23410
name: cumate
synonym: "cumates" EXACT [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" EXACT [ChEBI:]
synonym: "4-(1-methylethyl)benzoate" EXACT [ChEBI:]
synonym: "4-(propan-2-yl)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1ccc(cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1/fC10H11O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKMXAIVXVKGGFM-ZOUKSSJFCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904935 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06578 "KEGG COMPOUND"
xref: UM-BBD:c0378 "UM-BBD compID"
is_a: CHEBI:23410
relationship: is_conjugate_base_of CHEBI:28122

[Term]
id: CHEBI:38036
name: sulfobenzoate
synonym: "sulfobenzoates" EXACT [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" EXACT [ChEBI:]
synonym: "HO3S-C6H4-COO(-)" EXACT [ChEBI:]
synonym: "4-sulfobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-sulfobenzoate" RELATED [UniProt:]
synonym: "C7H5O5S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc(cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H5O5S/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWAQOZGATRIYQG-PCODOHAKCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38036
relationship: is_conjugate_base_of CHEBI:30789

[Term]
id: CHEBI:48471
name: sulfamoylbenzoate
synonym: "sulfamoylbenzoates" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1/fC7H4IO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJNZAXGUTKBIHP-LGLGVCQVCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1869223 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C7H5O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/p-1/fC7H5O2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBOMNTLFRHMDEZ-SMNALZHXCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4933280 "Beilstein Registry Number"
xref: Gmelin:83032 "Gmelin Registry Number"
is_a: CHEBI:22718
relationship: is_conjugate_base_of CHEBI:59124

[Term]
id: CHEBI:36091
name: cinnamates
is_a: CHEBI:35757

[Term]
id: CHEBI:23248
name: cinnamate
def: "A cinnamate that has formula C9H7O2." []
synonym: "3-phenylacrylate" EXACT [ChEBI:]
synonym: "3-phenylprop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinnamic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "3-phenyl-2-propenoate" EXACT [ChEBI:]
synonym: "3-phenyl-2-propenoic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "C9H7O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/fC9H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-HSILYQCSCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904519 "Beilstein Registry Number"
xref: ChemIDplus:4151-45-5 "CAS Registry Number"
xref: Gmelin:328657 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:27386
is_a: CHEBI:36091

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+/fC9H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-DWNPUEBVDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904521 "Beilstein Registry Number"
xref: Gmelin:328658 "Gmelin Registry Number"
xref: ChEBI:C00423 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C9H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6-/fC9H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-LIEQESDSDZ" EXACT 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:20347
alt_id: CHEBI:11978
def: "A coumarate that has formula C9H7O3." []
synonym: "3-(4-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-hydroxyphenyl)acrylate" EXACT [ChEBI:]
synonym: "p-coumarate" EXACT [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccc(O)cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-KSBNDFKWCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:2565912 "Gmelin Registry Number"
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: "trans-4-hydroxycinnamate" EXACT [UniProt:]
synonym: "(2E)-3-(4-hydroxyphenyl)acrylate" EXACT [ChEBI:]
synonym: "trans-p-coumarate" EXACT [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-PFYRVYGTDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5513651 "Beilstein Registry Number"
xref: Gmelin:2148756 "Gmelin Registry Number"
is_a: CHEBI:32373
relationship: is_conjugate_base_of CHEBI:32374

[Term]
id: CHEBI:47893
name: 4-O-beta-D-glucosyl-4-coumarate
synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylate" EXACT [ChEBI:]
synonym: "4-O-beta-D-Glucosyl-4-hydroxycinnamate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H17O8/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-VQRGIXJBDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04415 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32373
relationship: is_conjugate_base_of CHEBI:17335

[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" EXACT [ChEBI:]
synonym: "(2Z)-3-[4-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-O-beta-D-glucosyl-cis-p-coumarate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H17O8/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-VUFOGXLLDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06739 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "sinapate" EXACT [UniProt:]
synonym: "C11H11O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC11H11O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCMORTLOPMLEFB-RYMDCYPEDF" EXACT 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: "2-hydroxycinnamate" EXACT [UniProt:]
synonym: "3-(2-hydroxyphenyl)acrylate" EXACT [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-KSBNDFKWCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:1146630 "Gmelin Registry Number"
xref: Beilstein:7022193 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-hydroxycinnamate" EXACT [UniProt:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1\\C=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-OTDYRKFRDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:1342074 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "cis-2-hydroxycinnamate" EXACT [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1\\C=C/C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5-/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-IUXBIRPADB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3944847 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cccc(O)c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-KSBNDFKWCW" EXACT 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: "(2E)-3-(3-hydroxyphenyl)acrylate" EXACT [ChEBI:]
synonym: "C9H7O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(\\C=C\\C([O-])=O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+/fC9H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-BIPQSGEBDK" EXACT InChIKey [ChEBI:]
xref: Gmelin:2245729 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H13O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTFVRYKNXDADBI-FIQIHCQNCZ" EXACT 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" EXACT [ChEBI:]
synonym: "3-(2-cyanophenyl)acrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1C#N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/p-1/fC10H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQVOPXGNHGTKOD-OEOZVKLACG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC9H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIUKXCMDYPYCLH-JAZUTULADZ" EXACT 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-)" EXACT [ChemIDplus:]
synonym: "cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1/fC7H11O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZNMSOFKMUBTKW-YPUBQRJDCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:325917 "Gmelin Registry Number"
xref: Beilstein:3904573 "Beilstein Registry Number"
xref: ChemIDplus:3198-23-0 "CAS Registry Number"
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:36096

[Term]
id: CHEBI:23466
name: cyclohexadienecarboxylate
synonym: "cyclohexadienecarboxylates" EXACT [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:17708
name: 1,6-dihydroxycyclohexa-2,4-dienecarboxylate
alt_id: CHEBI:555
alt_id: CHEBI:18952
alt_id: CHEBI:11182
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" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/fC7H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-ZPCKLDBCCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04634 "KEGG COMPOUND"
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:23273
alt_id: CHEBI:12792
is_a: CHEBI:17708
relationship: is_conjugate_base_of CHEBI:18340

[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-)" EXACT [ChEBI:]
synonym: "naphthalene-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1/fC11H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNETULKMXZVUST-FMSXMSMACP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905477 "Beilstein Registry Number"
xref: Gmelin:332225 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "C11H7O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1/fC11H7O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOBYKYZJUGYBDK-FMSXMSMACU" EXACT InChIKey [ChEBI:]
xref: Gmelin:329643 "Gmelin Registry Number"
xref: Beilstein:3905271 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:36106
is_a: CHEBI:25482

[Term]
id: CHEBI:11173
name: 1,4-dihydroxy-2-naphthoate
synonym: "1,4-dihydroxynaphthalene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dihydroxy-2-naphthoate" EXACT [UniProt:]
synonym: "Oc1cc(C([O-])=O)c(O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H7O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOJUXHHACRXLTD-XGUGTPPBCA" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36107
relationship: is_conjugate_base_of CHEBI:18094

[Term]
id: CHEBI:36109
name: piperidinecarboxylate
synonym: "piperidinecarboxylates" EXACT [ChEBI:]
is_a: CHEBI:35757

[Term]
id: CHEBI:16187
name: 1-piperideine-2-carboxylate
alt_id: CHEBI:11153
alt_id: CHEBI:12278
alt_id: CHEBI:18885
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1/fC6H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEJXSVNGWOSZPC-XVERIBBLCD" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01258 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/fC6H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-VNRJPDHPCF" EXACT 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" EXACT [ChEBI:]
synonym: "C6H10NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCN1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m1/s1/fC6H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-MYTYPDJADS" EXACT InChIKey [ChEBI:]
xref: Gmelin:533523 "Gmelin Registry Number"
is_a: CHEBI:36110
relationship: is_conjugate_acid_of CHEBI:41582
relationship: is_enantiomer_of CHEBI:30633

[Term]
id: CHEBI:30633
name: L-pipecolate
alt_id: CHEBI:269712
alt_id: CHEBI:18796
alt_id: CHEBI:13153
def: "A pipecolate that has formula C6H10NO2." []
synonym: "(2S)-piperidine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-pipecolate" EXACT [ChEBI:]
synonym: "L-Pipecolate" EXACT [KEGG COMPOUND:]
synonym: "L-pipecolate" EXACT [UniProt:]
synonym: "C6H10NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCN1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/p-1/t5-/m0/s1/fC6H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-VVKXHGNPDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3105-95-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00408 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:18703
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" EXACT [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 [KEGG COMPOUND:]
synonym: "(-)-quinate" EXACT [IUBMB:]
synonym: "(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "quinate" RELATED [UniProt:]
synonym: "C7H11O6" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H11O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAWZDTNXLSGCEK-YMDKEPDEDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00296 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:17521
is_a: CHEBI:26490

[Term]
id: CHEBI:32364
name: 3-dehydroquinate
alt_id: CHEBI:11781
alt_id: CHEBI:12122
synonym: "5-Dehydroquinate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H9O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVMWZWGZRAXUBK-LLIOGFANDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00944 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:17947
relationship: has_functional_parent CHEBI:29751

[Term]
id: CHEBI:36126
name: cyclohexenecarboxylate
synonym: "cyclohexenecarboxylates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMGUBTXCNDTFJI-CEKCMKIUCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:745858 "Gmelin Registry Number"
xref: Beilstein:3537480 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/p-1/fC4H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAJPWUMXBYXFCZ-IUJFONHQCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5501203 "Beilstein Registry Number"
xref: ChEBI:C01234 "KEGG COMPOUND"
xref: ChEBI:c0352 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36128
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:18053

[Term]
id: CHEBI:18052
name: loganate
alt_id: CHEBI:14524
alt_id: CHEBI:25067
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: "loganate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H23O10/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNNGEAWILNVFFD-ZVTRPSLYDZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01512 "KEGG COMPOUND"
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: "maleamate" EXACT [UniProt:]
synonym: "C4H4NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)\\C=C/C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-1/b2-1-/fC4H4NO3/h5H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSQQTNAZHBEJLS-NSPZBUMFDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:29045

[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: "glycyrrhetinate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H45O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPDGHEJMBKOTSU-DGYHPCPWDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1449-05-4 "CAS Registry Number"
xref: KEGG COMPOUND:471-53-4 "CAS Registry Number"
xref: ChEBI:C02283 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:30853
is_a: CHEBI:35757

[Term]
id: CHEBI:26457
name: 1-pyrrolinecarboxylate
synonym: "1-pyrrolinecarboxylates" EXACT [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: "A 1-pyrrolinecarboxylate that has formula C5H6NO2." []
synonym: "3,4-dihydro-2H-pyrrole-5-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1=NCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1/fC5H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHTAIKJZSXNELN-WFEWIYBPCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6191120 "Beilstein Registry Number"
is_a: CHEBI:26457
relationship: is_conjugate_base_of CHEBI:36761

[Term]
id: CHEBI:15893
name: 1-pyrroline-5-carboxylate
alt_id: CHEBI:11689
alt_id: CHEBI:19095
alt_id: CHEBI:26458
alt_id: CHEBI:11297
alt_id: CHEBI:19873
alt_id: CHEBI:379450
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/fC5H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-WFEWIYBPCE" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04322 "KEGG COMPOUND"
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: "(S)-1-pyrroline-5-carboxylate" EXACT [UniProt:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCC=N1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1/fC5H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-APWRYSFSDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03912 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/fC5H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-BBAMJJPTCL" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27391
is_a: CHEBI:26457

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSWGJHLUYNHPMX-YPVICWAUDA" EXACT InChIKey [ChEBI:]
xref: Gmelin:385720 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:36078
is_a: CHEBI:35757
is_a: CHEBI:50160

[Term]
id: CHEBI:36234
name: chenodeoxycholate
alt_id: CHEBI:13960
alt_id: CHEBI:23093
def: "A bile acid anion that has formula C24H39O4." []
synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H39O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-GWQJSQQLDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3703074 "Beilstein Registry Number"
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: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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H39O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-BNIUDGGUDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3915750 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:16359
is_a: CHEBI:36235

[Term]
id: CHEBI:23169
name: cholate salt
def: "A salt of cholic acid." []
synonym: "cholate salts" EXACT [ChEBI:]
relationship: has_part CHEBI:29747
relationship: has_functional_parent CHEBI:16359

[Term]
id: CHEBI:29744
name: lithocholate
alt_id: CHEBI:11905
alt_id: CHEBI:25066
alt_id: CHEBI:20237
def: "A bile acid anion that has formula C24H39O3." []
synonym: "3alpha-hydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-hydroxy-5beta-cholanate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H39O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMEROWZSTRWXGI-PPEBBPHXDC" EXACT 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: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H37O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHCPKKNRWFXMAT-HYQKHNTBDJ" EXACT 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
def: "A bile acid anion that has formula C24H37O5." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H37O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIHNUBCEFJLAGN-MCIJMCIUDO" EXACT 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-cholanate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H37O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIQFUORWRVZTHT-ZSNRZPEGDN" EXACT 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:11900
alt_id: CHEBI:58663
alt_id: CHEBI:20211
def: "A bile acid anion that has formula C24H39O5." []
synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholan-24-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12beta-trihydroxy-5beta-cholanate" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H39O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-HBHZGGKKDZ" EXACT 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" EXACT [ChEBI:]
synonym: "(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C27H45O5" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H45O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-QWDMFHCHDR" EXACT 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: "[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H45O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITZYGDKGRKKBSN-BIDQCRSIDN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48467
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" EXACT [ChEBI:]
synonym: "penta-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/p-1/fC5H5O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDVVLIIVFBKBMG-JWYKJEAMCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:35964

[Term]
id: CHEBI:26452
name: pyrrolecarboxylate
synonym: "pyrrolecarboxylates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1/fC5H4NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRHZVMBBRYBTKZ-CNRKROFYCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1006285 "Gmelin Registry Number"
xref: Beilstein:3663073 "Beilstein Registry Number"
is_a: CHEBI:26452
relationship: is_conjugate_base_of CHEBI:36751

[Term]
id: CHEBI:38316
name: pyrimidinecarboxylate anion
synonym: "pyrimidinecarboxylate anions" EXACT [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: "orotate" EXACT [UniProt:]
synonym: "C5H3N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1/fC5H3N2O4/h6-7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXQPEWDEAKTCGB-TZBAZRNICB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3651747 "Beilstein Registry Number"
xref: Beilstein:73-97-2 "CAS Registry Number"
xref: Gmelin:464718 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:17568
relationship: is_conjugate_base_of CHEBI:16742
is_a: CHEBI:38316

[Term]
id: CHEBI:30867
name: dihydroorotate
synonym: "2,6-dioxohexahydropyrimidine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dihydroorotate" EXACT [ChEBI:]
synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CC(=O)NC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H5N2O4/h6-7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-POHRFWHWCL" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:30839
relationship: is_conjugate_base_of CHEBI:30865

[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" EXACT [ChEBI:]
synonym: "4,5-dihydro-L-orotate" EXACT [ChEBI:]
synonym: "(S)-dihydroorotate" EXACT [UniProt:]
synonym: "C5H5N2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CC(=O)NC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H5N2O4/h6-7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-YNABDZAWDH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1484350 "Gmelin Registry Number"
is_a: CHEBI:30867
relationship: is_conjugate_base_of CHEBI:17025

[Term]
id: CHEBI:15237
name: thiomorpholine-3-carboxylate
def: "A thiomorpholine that has formula C5H8NO2S." []
synonym: "thiomorpholine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiomorpholine 3-carboxylate" EXACT [UniProt:]
synonym: "C5H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CSCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-BGWSHJLJCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36393
relationship: is_conjugate_base_of CHEBI:17195
is_a: CHEBI:35757

[Term]
id: CHEBI:13862
name: asparagusate
def: "A dithiolane that has formula C4H5O2S2." []
synonym: "1,2-dithiolane-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "asparagusate" EXACT [UniProt:]
synonym: "C4H5O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CSSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1/fC4H5O2S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYGMEFRECNWRJC-PCTKHANSCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4800403 "Beilstein Registry Number"
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
relationship: has_functional_parent CHEBI:18308

[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" EXACT [ChEBI:]
synonym: "(3,5-dichlorophenylurea)acetate" EXACT [UM-BBD:]
synonym: "N-{[(3,5-dichlorophenyl)amino]carbonyl}glycinate" EXACT [ChEBI:]
synonym: "C9H7Cl2N2O3" RELATED FORMULA [UM-BBD:]
synonym: "[O-]C(=O)NC(=O)Nc1cc(Cl)cc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H5Cl2N2O3/h11-12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWCIJFKZPJAVKD-IXAAMWHVCW" EXACT InChIKey [ChEBI:]
xref: UM-BBD:62584-33-2 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/fC6H5N2O2/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-JETZQEQZCZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00785 "KEGG COMPOUND"
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" EXACT [IUBMB:]
synonym: "urocanate" RELATED [UniProt:]
synonym: "C6H5N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)\\C=C\\c1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+/fC6H5N2O2/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-BRVRBVLADT" EXACT InChIKey [ChEBI:]
xref: Beilstein:5735282 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1-/fC6H5N2O2/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-QVVCNKISDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5735281 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H11N3O9P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFVULMDJZXYMSG-UGAKDYATDA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1/fC5H5N2O3/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHUKSLQXRSAEOH-ZSZSDUDFCV" EXACT 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" EXACT [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:24828

[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" EXACT [ChEBI:]
synonym: "C11H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=O)Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSTKLPZEZYGQPY-SPOHUJRSCY" EXACT 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:14452
alt_id: CHEBI:14447
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" EXACT [ChEBI:]
synonym: "C10H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEOVTRFCIGRIMH-TWWDDUKDCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:329972 "Gmelin Registry Number"
xref: Beilstein:3906817 "Beilstein Registry Number"
is_a: CHEBI:38468
relationship: is_conjugate_base_of CHEBI:16411

[Term]
id: CHEBI:38609
name: indolecarboxylate
synonym: "indolecarboxylates" EXACT [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: "5,6-dihydroxyindole-2-carboxylate" EXACT [UniProt:]
synonym: "C9H6NO4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2cc([nH]c2cc1O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H6NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFTGOBNOJKXZJC-DBBIVLRICJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H4NO4/h11-12h/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFTGOBNOJKXZJC-MWAQSNCNCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:2470948 "Gmelin Registry Number"
is_a: CHEBI:23781
is_a: CHEBI:38609
relationship: is_conjugate_base_of CHEBI:16875

[Term]
id: CHEBI:38668
name: purinecarboxylate
synonym: "purinecarboxylates" EXACT [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: "xanthine-8-carboxylate" EXACT [UniProt:]
synonym: "C6H3N4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1nc2[nH]c(=O)[nH]c(=O)c2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H3N4O4/h7,9-10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRZJGNXBSRQZGM-ZNGHZJCJCW" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03314 "KEGG COMPOUND"
is_a: CHEBI:38668
relationship: has_functional_parent CHEBI:15318
relationship: is_conjugate_base_of CHEBI:30881

[Term]
id: CHEBI:38674
name: chromenemonocarboxylate
synonym: "chromenemonocarboxylates" EXACT [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:28992
name: 2-hydroxychromene-2-carboxylate
alt_id: CHEBI:1150
alt_id: CHEBI:19632
is_a: CHEBI:38674
is_a: CHEBI:39436

[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:38773
name: quinolinemonocarboxylate
synonym: "quinolinemonocarboxylates" EXACT [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:26513

[Term]
id: CHEBI:19775
name: quinaldate
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H6NO3/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCZHHEIFKROPDY-PCSDJMSMCA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H10NO5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYGZCKSPAKDVKC-OYIVALFFCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3563086 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H11N6O3/h21H,15H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-HOQKMNIVCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8512174 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:27623
is_a: CHEBI:38793
relationship: is_tautomer_of CHEBI:37078
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H11N6O3/h20H,15H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-YRWYNFFHCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38793
relationship: is_tautomer_of CHEBI:26376
relationship: is_conjugate_base_of CHEBI:37055

[Term]
id: CHEBI:17839
name: 7,8-dihydropteroate
alt_id: CHEBI:23762
alt_id: CHEBI:14160
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H13N6O3/h17,20H,15H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBFYVDCHGVNRBH-WLJFPKTNCZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00921 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:4581
relationship: has_functional_parent CHEBI:38793

[Term]
id: CHEBI:23151
name: chlorophenoxyacetate ion
is_a: CHEBI:35757
relationship: has_functional_parent CHEBI:38846

[Term]
id: CHEBI:28739
name: (4-chlorophenoxy)acetate
alt_id: CHEBI:20341
def: "A chlorophenoxyacetate ion that has formula C8H6ClO3." []
synonym: "4-chlorophenoxyacetate" EXACT [UM-BBD:]
synonym: "(4-chlorophenoxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6ClO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1/fC8H6ClO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SODPIMGUZLOIPE-DIOIQTSRCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3953518 "Beilstein Registry Number"
xref: Gmelin:397081 "Gmelin Registry Number"
xref: UM-BBD:c0294 "UM-BBD compID"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1/fC8H4Cl3O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMYMJHWAQXWPDB-GDRALVJVCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:434053 "Gmelin Registry Number"
xref: UM-BBD:c0361 "UM-BBD compID"
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" EXACT [ChEBI:]
synonym: "2,4-D" RELATED [UM-BBD:]
synonym: "C8H5Cl2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)COc1ccc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1/fC8H5Cl2O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVSKIKFHRZPJSS-UWCLGYGJCC" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0288 "UM-BBD compID"
xref: Beilstein:3614847 "Beilstein Registry Number"
xref: Gmelin:330841 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1/fC8H7O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCPDWSOZIOUXRV-QAWVUHKJCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905583 "Beilstein Registry Number"
xref: Gmelin:328350 "Gmelin Registry Number"
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: "retinoate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H27O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-YHTBZLSLCL" EXACT 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: "Retinoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC20H27O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-YMPNVPDSDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00777 "KEGG COMPOUND"
is_a: CHEBI:15036
relationship: is_conjugate_base_of CHEBI:15367

[Term]
id: CHEBI:47811
name: penamcarboxylate
synonym: "penamcarboxylates" EXACT [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" EXACT [ChEBI:]
synonym: "penicillin anions" EXACT [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C([O-])=O" EXACT 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)COc3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H17N2O5S/h17H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPLBGHOLXOTWMN-QUKGKWIMDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3916461 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C16H17N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H17N2O4S/h17H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGSARLDLIJGVTE-VUKJMSHMDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3915298 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ampicillinate" EXACT [ChEBI:]
synonym: "C16H18N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H18N3O4S/h18H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVKUERGKIZMTKX-LMJVUAQIDM" EXACT 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)c3c(C)onc3-c4ccccc4Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H17ClN3O5S/h21H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQOLIRLGBULYKD-RKVFBHPHDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5406065 "Beilstein Registry Number"
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" EXACT [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)c3cnc4cccnc4c3O)c5ccccc5)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H22N5O6S/h28-29,31H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMQVYNAURODYCQ-RGBDMXHVDZ" EXACT 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" EXACT [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-])c3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N5O4S/h18H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODFHGIPNGIAMDK-CNRUEGKWDS" EXACT 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" EXACT [IUPAC:]
synonym: "C16H18N3O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccc(O)cc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H18N3O5S/h18H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSQZJLSUYDQPKJ-NTBAEZFVDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6077298 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:2676
is_a: CHEBI:51356

[Term]
id: CHEBI:51811
name: ticarcillin(2-)
alt_id: CHEBI:606576
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" EXACT [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)c3ccsc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H14N2O6S2/h16H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHKOGUYZJXTSFX-ZVCHBMDEDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5780670 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C20H22N5O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N3CCNC3=O)c4ccccc4)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H22N5O6S/h21-23H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTWOMNBEOCYFNV-FJSTWPQZDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5683653 "Beilstein Registry Number"
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:2956

[Term]
id: CHEBI:51897
name: carbenicillin(2-)
alt_id: CHEBI:606577
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" EXACT [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)c3ccccc3)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H16N2O6S/h18H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPPNZSSZRUTDAP-OUVOMOGVDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5394984 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C23H21N2O6S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H21N2O6S/h24H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZDASSHFKWDBBU-LJJGAOLDDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5406126 "Beilstein Registry Number"
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" EXACT [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)c3c(OCC)ccc4ccccc34)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21N2O5S/h22H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPXLMGHLHQJAGZ-XXXJOYAQDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4279301 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H25N2O6S/h27H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIRBAUWICKGBFE-ALQBJMJDDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5406318 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H16Cl2N3O5S/h22H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFAGHNZHGGCZAX-GIXQQDPCDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4773354 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H16ClFN3O5S/h22H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIOFUWFRIANQPC-IEZXYVKSDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:5397371 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H22N3O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXVUYOAEDJXBPY-LMUDBMFTDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:5405766 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H18N3O4S/h19H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZECHKJQHUVANE-UGOHKTNADQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:52060

[Term]
id: CHEBI:52064
name: methicillin(1-)
alt_id: CHEBI:153731
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" EXACT [IUPAC:]
synonym: "6beta-(2,6-dimethoxybenzamido)penicillanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19N2O6S/h18H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJQXTJLFIWVMTO-RCVUXSCEDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4770226 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H24N5O8S2/h22-23H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPBATNHYBCGSSN-CBORSTOPDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6049324 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H18N3O5S/h20H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWYHMGVUTGAWSP-CJSXLLFIDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:4278284 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pheneticillin(1-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19N2O5S/h18H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NONJJLVGHLVQQM-KUCUTUHXDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5405596 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H26N5O7S/h24-25H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVBHGBMCVLDMKU-OEJAUTBYDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5369991 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H21N2O5S/h19H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOCWPKXKMNXINF-VTGUTGJLDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5405732 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N2O7S2/h17H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JETQIUPBHQNHNZ-KGQUYXNRDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5396701 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "isopenicillin N anion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20N3O6S/h15-16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-KWOSDATBDG" EXACT 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" EXACT [IUPAC:]
synonym: "penicillin N anion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20N3O6S/h15-16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-KRQXTASBDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51356
relationship: is_conjugate_base_of CHEBI:18203

[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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H11N2O4S/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDQGTDMBVJCTBN-DEUQXDJLDI" EXACT 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-)" EXACT [ChemIDplus:]
synonym: "sulfidoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-2/fC2H2O2S/h5h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWERGRDVMFNCDR-CXHPIYGFCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:324389 "Gmelin Registry Number"
xref: ChemIDplus:16561-17-4 "CAS Registry Number"
xref: Beilstein:3903781 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H10Cl2NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCOPUUMXTXDBNB-IMYFIKFUCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3560933 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H35ClNO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCHDWCPVSPXUMX-ZLJIUZQJDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:7612011 "Beilstein Registry Number"
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" EXACT [UM-BBD:]
synonym: "C9H9O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1/fC9H9O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMIIGOLPHOKFCH-WIBJWTFOCZ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0422 "UM-BBD compID"
xref: Gmelin:328656 "Gmelin Registry Number"
xref: Beilstein:4670367 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "rose bengal anion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H2Cl4I4O5/h29h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDNLFJGJEQUWRB-YFOYXWBHCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1445395 "Beilstein Registry Number"
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
is_a: CHEBI:35757
relationship: has_functional_parent CHEBI:42492

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1/fC8H13O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFUPBIBIDVFELV-ZHNYRBSOCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35757
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:15741
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H6NO5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBHBHOSRLDPIHG-VEJSHHBDCM" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H5INO5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPWFDZXSCIFGNO-HMWOXYMXCH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC26H39O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCZDUZNVOVFUCD-ZNKJULHMDG" EXACT 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" EXACT [ChEBI:]
synonym: "sodium periodate-treated PjCHO" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H12O13S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHOWFGWAUBWXGR-CGTCLBFICM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H13N6O10S2/h16,24H,13-14H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIMOJFJSJSIGLV-PXTDDOHJDD" EXACT 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]-2,3-didehydrocepham-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefuzonam anion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H14N7O5S4/h20H,17H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXHKZHZLDMQGFF-FCKDTVLFDT" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H12N5O5S2/h16H,14H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNULBSISHYWZJU-ZMUVIJRGDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:8449783 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N9O5S3/h19H,17H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJJDBAOLQAWBMH-PSFQYLCTDC" EXACT 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" EXACT [ChEBI:]
synonym: "(2R,5R,Z)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylate" EXACT [ChEMBL:]
synonym: "C8H8NO5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)\\C(O2)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H8NO5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZZVJAQRINQKSD-UHEYEDDFDE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9131470 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H19O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLBWHJKXNZPCGO-UVKQQRQYCA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H11O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJSOFNCYXJUNBT-MUXMCNOGCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3677002 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "phenyl(sulfo)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7O5S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)C(C([O-])=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H7O5S/h11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=USNMCXDGQQVYSW-AMPPZEFQCV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6166603 "PubMed citation"
is_a: CHEBI:35757
is_a: CHEBI:33551
relationship: is_conjugate_base_of CHEBI:225282

[Term]
id: CHEBI:58406
name: 4-amino-4-deoxychorismate(1-)
def: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H10NO5/h11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIUJHGOLFKDBSU-WRJAGHASDZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18198
is_a: CHEBI:35757

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1/fC6H5O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPEHSARSWGDCEX-ZXOXETKNCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:6197268 "Beilstein Registry Number"
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18267

[Term]
id: CHEBI:58422
name: (2S,3S,4S,5R,6R)-6-\{[(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-2-methoxy-5-(sulfonatooxy)oxan-4-yl]oxy\}-4,5-dihydroxy-3-methyloxane-2-carboxylate
def: "Conjugate base of chondroitin 4'-sulfate." []
synonym: "C16H25NO14S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:58958
relationship: is_conjugate_base_of CHEBI:18250
is_a: CHEBI:35757

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1/fC10H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQMSRUREDGBWKT-OEOZVKLACK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905939 "Beilstein Registry Number"
xref: Gmelin:408549 "Gmelin Registry Number"
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:18311

[Term]
id: CHEBI:58465
name: dermatan sulfate(2-)
def: "Conjugate base of dermatan sulfate." []
synonym: "C16H25NO14S" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18376
is_a: CHEBI:35757
is_a: CHEBI:58958

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H21N2O6S/h13-14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSYCTARXWYLMOF-ZOKKLXEPDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6584591 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1/fC5H6NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRXJCQXGAHSUJC-HHVDUCMZCZ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H45NO7P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIDNLKIUORFRQP-PCMJSIMJDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:6835932 "Beilstein Registry Number"
is_a: CHEBI:35757
relationship: is_conjugate_base_of CHEBI:5163

[Term]
id: CHEBI:59139
name: gibberellin carboxylic acid anion
def: "Conjugate base of a gibberellin monocarboxylic acid." []
synonym: "gibberellin monocarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:35757
relationship: is_conjugate_acid_of CHEBI:38305

[Term]
id: CHEBI:58524
name: gibberellin A1(1-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H23O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLJLRLWOEMWYQK-KNKHLRLSDR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27717
is_a: CHEBI:59139

[Term]
id: CHEBI:58526
name: gibberellin A20(1-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H23O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXFPYCSNYOFUCH-WZJAUFIRDG" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27742
is_a: CHEBI:59139

[Term]
id: CHEBI:58554
name: gibberellin A44(1-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H25O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSBJAONOPKRVRR-KCLWWQFLDZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28211
is_a: CHEBI:59139

[Term]
id: CHEBI:58587
name: gibberellin A19(2-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H24O6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNCQCPQAMDQEBY-YTFDQKODDP" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28731
is_a: CHEBI:59139

[Term]
id: CHEBI:58590
name: gibberellin A3(1-)
def: "Carboxylate anion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H21O6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXORZMNAPKEEDV-GAUAERENDN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28833
is_a: CHEBI:59139

[Term]
id: CHEBI:58594
name: gibberellin A8(1-)
def: "Carboxylate anion 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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H23O7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZRRJZYYGOOHRC-CQKYKEDGDK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28861
is_a: CHEBI:59139

[Term]
id: CHEBI:58627
name: gibberellin A12(2-)
def: "Dicarboxylate anion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H26O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJFQJDAESQJXTG-NXLFYTHVDU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30088
is_a: CHEBI:59139

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H19NO7PS/h12H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBJSVEVEEGOEBZ-UWJZVLKJDE" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H16N3O7/h20H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMMOYDKOFASOBV-GRCFDDQBDW" EXACT 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" EXACT [ChEBI:]
synonym: "1-(2-carboxylatophenylamino)-1-deoxy-D-erythro-pent-2-ulose 5-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13NO9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(COP([O-])([O-])=O)[C@@]([H])(O)C(=O)CNc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/t10-,11+/m1/s1/fC12H13NO9P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKMBYNRMPRKVTO-WGLMQLLGDC" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H27O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFWKVWVWBFBAOV-ALIPRUJNDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8351200 "Beilstein Registry Number"
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: "C6H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[c-]1[nH]cnc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6N2O3/h7H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYNHYKDPSRPBNZ-QYFHEHLGCM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/fC6H3O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-LIMSSNJACO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-2/fC7H2Br2O3/h10h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHWAJJWKNLWZGJ-DIRQHWRGCH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVWAEZJXDYOKEH-IXJKMYCHCC" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H29O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIKHGUQULKYIGE-HTCCDWJBDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:7141541 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H29O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMLXVEXJZSTMBV-OXGZNPQTDW" EXACT 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: "Pentaanion of (3S)-3-carboxy-3-hydroxypropanoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H35N7O20P3S/h27-28H,26H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJQWLHMLMCDAEL-MHHKYOGLDY" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11BrNO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBPLOVFIXSTCRZ-VZLGDPEFCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:5977197 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H37O21/h40,42-43H/q-1/b8-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWGACSBPJIKSNP-IDEBLMHADS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H5N4O5/h7,9H,6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHKYNCPIXMNTRQ-PMCRJMJGCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7820454 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1/fC5H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-KFVZYHSYDS" EXACT 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: "C3H2O6P" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(=C)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3/fC3H2O6P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTBNBXWJWCWCIK-POMSJFTDCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:486447 "Gmelin Registry Number"
xref: Beilstein:3951723 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "(15S)-15-methyl-PGF2alpha(1-)" EXACT [ChEBI:]
synonym: "15(S)-15-methylprostaglandin F2alpha(1-)" EXACT [ChEBI:]
synonym: "(15S)-15-methylprostaglandin F2alpha(1-)" EXACT [ChEBI:]
synonym: "15(S)-15-methyl-PGF2alpha(1-)" EXACT [ChEBI:]
synonym: "15(S)-15-methyl-PGF2alpha anion" EXACT [ChEBI:]
synonym: "15(S)-15-methylprostaglandin F2alpha anion" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H35O5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLJKPYFALUEJCK-VKXKNXRKDU" EXACT 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" EXACT [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" EXACT [IUPAC:]
synonym: "carboprost trometamol" EXACT [ChEBI:]
synonym: "15(S)-15-methyl-PGF2alpha tromethamine salt" EXACT [ChemIDplus:]
synonym: "15(S)-15-methylprostaglandin F2alpha tromethamine" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H35O5.C4H12NO3/h;5H/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMMADZJLZAPZAW-GFJJTPKSDU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00429 "DrugBank"
xref: KEGG DRUG:D00682 "KEGG DRUG"
xref: ChemIDplus:58551-69-2 "CAS Registry Number"
is_a: CHEBI:46850
relationship: has_part CHEBI:59205
relationship: has_part CHEBI:46097
relationship: has_role CHEBI:36063
relationship: has_role CHEBI:50691

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H33O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBLYZRMZFUWLOZ-QRXAKEGBDX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC3H4O6S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-OTUCSKPLDK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48290
is_a: CHEBI:35757
is_a: CHEBI:58958

[Term]
id: CHEBI:58738
name: (2R)-2-hydroxy-3-sulfonatopropanoate
def: "Dianion of (R)-3-sulfolactic acid arising from deprotonation of carboxylic and sulfonic acid functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC3H4O6S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-YRPXGTFQDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZAUWHJDUNRCTF-MKEBJEERCB" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48400
is_a: CHEBI:35757

[Term]
id: CHEBI:58659
name: 8(R)-HPODE(1-)
def: "Conjugate base of 8(R)-HPODE." []
synonym: "(8R,9Z,12Z)-8-hydroperoxyoctadeca-9,12-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC([O-])=O)OO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H31O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGJSGXNKRWWCOQ-YTMOZLQLDX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H29O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYQGVDXDXBAABN-WWNUJXATDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48905
is_a: CHEBI:35757

[Term]
id: CHEBI:58769
name: (S)-1-piperideine-6-carboxylate
def: "Conjugate base of (S)-1-piperideine-6-carboxylic acid." []
synonym: "(2S)-2,3,4,5-tetrahydropyridine-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCC=N1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1/fC6H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-YFQQZGDWDR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49014
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1/fC6H4NO4/h8-9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGCZQNUHGOYVJI-SLMQZAETCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4425915 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:49087
is_a: CHEBI:35757

[Term]
id: CHEBI:35753
name: tricarboxylic acid anion
synonym: "tricarboxylic acid anions" EXACT [ChEBI:]
synonym: "tricarboxylic acid anion" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:27092
name: tricarboxylate
synonym: "tricarboxylate" EXACT [ChEBI:]
synonym: "tricarboxylates" EXACT [ChEBI:]
is_a: CHEBI:35753
is_a: CHEBI:38717

[Term]
id: CHEBI:22210
name: aconitate(3-)
def: "A tricarboxylate 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H3O6/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-ZAEYTSJQCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:364851 "Gmelin Registry Number"
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: "cis-aconitate" EXACT [UniProt:]
synonym: "C6H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C\\C(=C\\C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H3O6/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-JWZZRJPODW" EXACT InChIKey [ChEBI:]
xref: Gmelin:329168 "Gmelin Registry Number"
xref: ChEBI:C00417 "KEGG COMPOUND"
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: "trans-aconitate" EXACT [UniProt:]
synonym: "ACONITATE ION" EXACT [MSDchem:]
synonym: "C6H3O6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C\\C(=C/C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H3O6/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-JKZDDAEZDF" EXACT InChIKey [ChEBI:]
xref: Gmelin:329167 "Gmelin Registry Number"
xref: Beilstein:3907462 "Beilstein Registry Number"
xref: ChEBI:C02341 "KEGG COMPOUND"
xref: MSDchem:TRA "MSDchem"
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
alt_id: CHEBI:549448
def: "A tricarboxylate that has formula C6H5O7." []
synonym: "2-hydroxy-1,2,3-propanetricarboxylate(3-)" EXACT [ChemIDplus:]
synonym: "2-hydroxy-1,2,3-propanetricarboxylic acid, ion(3-)" EXACT [ChemIDplus:]
synonym: "cit" EXACT [IUPAC:]
synonym: "cit(3-)" EXACT [ChEBI:]
synonym: "2-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "citrate" RELATED [UniProt:]
synonym: "2-hydroxy-1,2,3-propanetricarboxylate" EXACT [ChEBI:]
synonym: "2-hydroxytricarballylate" EXACT [ChEBI:]
synonym: "CITRATE ANION" EXACT [MSDchem:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "OC(CC([O-])=O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-ZXJIINKMCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:126-44-3 "CAS Registry Number"
xref: Beilstein:1884707 "Beilstein Registry Number"
xref: Gmelin:4239 "Gmelin Registry Number"
xref: ChEBI:C00158 "KEGG COMPOUND"
xref: MSDchem:FLC "MSDchem"
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:11592
alt_id: CHEBI:11618
def: "A tricarboxylate that has formula C7H7O7." []
synonym: "2-hydroxybutane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxybutane-1,2,3-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "2-Methylcitrate" EXACT [KEGG COMPOUND:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-LEUJQQACCW" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02225 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16947
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" EXACT [KEGG COMPOUND:]
synonym: "(2R,3S)-2-hydroxybutane-1,2,3-tricarboxylate" RELATED [UniProt:]
synonym: "(2R,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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-GOPJBRGUDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02225 "KEGG COMPOUND"
is_a: CHEBI:15598
relationship: is_conjugate_base_of CHEBI:30836

[Term]
id: CHEBI:30904
name: homoisocitrate(3-)
alt_id: CHEBI:19972
alt_id: CHEBI:24617
def: "A tricarboxylate that has formula C7H7O7." []
synonym: "3-Carboxy-2-hydroxyadipate" EXACT [KEGG COMPOUND:]
synonym: "3-carboxy-2-hydroxyadipate" EXACT [UniProt:]
synonym: "1-Hydroxybutane-1,2,4-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "Homoisocitrate" EXACT [KEGG COMPOUND:]
synonym: "1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "homoisocitrate" EXACT [ChEBI:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-LEUJQQACCK" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05662 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:36455
is_a: CHEBI:27092

[Term]
id: CHEBI:15404
name: (-)-homoisocitrate(3-)
alt_id: CHEBI:18469
alt_id: CHEBI:10767
def: "A homoisocitrate(3-) that has formula C7H7O7." []
synonym: "(-)-1-Hydroxy-1,2,4-butanetricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S)-1-Hydroxybutane-1,2,4-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S)-1-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-1-hydroxy-1,2,4-butanetricarboxylate" EXACT [UniProt:]
synonym: "C7H7O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-IIECAPCUDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05662 "KEGG COMPOUND"
is_a: CHEBI:30904
relationship: is_conjugate_base_of CHEBI:30903

[Term]
id: CHEBI:15593
name: 3-oxalomalate(3-)
alt_id: CHEBI:11865
alt_id: CHEBI:20146
def: "A tricarboxylate that has formula C6H3O8." []
synonym: "1-hydroxy-3-oxopropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxalomalate" EXACT [UniProt:]
synonym: "C6H3O8" RELATED FORMULA [ChEBI:]
synonym: "OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H3O8/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YILAUJBAPQXZGM-PNGDUNPLCB" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01990 "KEGG COMPOUND"
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:24884
alt_id: CHEBI:549449
alt_id: CHEBI:14465
def: "A tricarboxylate that has formula C6H5O7." []
synonym: "1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxytricarballylate" EXACT [ChEBI:]
synonym: "isocitrate" EXACT [UniProt:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-ZXJIINKMCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:329802 "Gmelin Registry Number"
xref: Beilstein:3971277 "Beilstein Registry Number"
xref: ChEBI:C00311 "KEGG COMPOUND"
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:10827
alt_id: CHEBI:18510
def: "An isocitrate(3-) that has formula C6H5O7." []
synonym: "threo-Ds-isocitrate" EXACT [ChEBI:]
synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threo-isocitrate" EXACT [ChEBI:]
synonym: "(1R,2S)-1-hydroxypropane-1,2,3-tricarboxylate" RELATED [UniProt:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-GZMROVDEDY" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00451 "KEGG COMPOUND"
is_a: CHEBI:16087
relationship: is_conjugate_base_of CHEBI:151
relationship: is_enantiomer_of CHEBI:30896

[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" EXACT [IUBMB:]
synonym: "(1S,2S)-1-hydroxypropane-1,2,3-tricarboxylate" RELATED [UniProt:]
synonym: "C6H5O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-AZAUAXEHDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04617 "KEGG COMPOUND"
is_a: CHEBI:16087
relationship: is_conjugate_base_of CHEBI:160
relationship: is_enantiomer_of CHEBI:30897

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-XOZCGSHBDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16087
relationship: is_enantiomer_of CHEBI:15563
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-NEFXLOSMDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16087
relationship: is_enantiomer_of CHEBI:15562
relationship: is_conjugate_base_of CHEBI:30889

[Term]
id: CHEBI:29807
name: glycyrrhizinate(3-)
alt_id: CHEBI:14367
alt_id: CHEBI:24419
def: "A tricarboxylate that has formula C32H46N7O19P3S." []
synonym: "Glycyrrhizinate" EXACT [KEGG COMPOUND:]
synonym: "glycyrrhizinate" EXACT [UniProt:]
synonym: "glycyrrhizin" EXACT [ChEBI:]
synonym: "C32H46N7O19P3S" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H59O16/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPLVUJXQOOQHMX-ZWDHNONUDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02284 "KEGG COMPOUND"
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
synonym: "Homocitrate" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxybutane-1,2,4-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxybutane-1,2,4-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-3-carboxyadipate" EXACT [ChEBI:]
synonym: "OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKJVEVRQMLKSMO-LEUJQQACCJ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01251 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H29N4O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQUHNCOJRJBMSU-DAVFPKKLCY" EXACT 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 tricarboxylate that has formula C8H5O7." []
synonym: "5-carboxymethyl-2-hydroxymuconate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-HQLMGZIQCF" EXACT 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:20554
alt_id: CHEBI:10741
alt_id: CHEBI:27028
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" EXACT [UM-BBD:]
synonym: "C8H5O7" RELATED FORMULA [ChEBI:]
synonym: "O\\C(=C\\C=C(\\CC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC8H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-KEGZKOTRDE" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0306 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC8H5O7/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-XMUIBBAHDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5874593 "Beilstein Registry Number"
is_a: CHEBI:12113
relationship: is_conjugate_base_of CHEBI:47960

[Term]
id: CHEBI:33059
name: benzene-1,3,5-tricarboxylate(3-)
def: "A tricarboxylate 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H3O6/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-PJLUYMGYCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:330147 "Gmelin Registry Number"
xref: Beilstein:4146066 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H3N2O8/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMXZSJMASHPLLR-HIXQKXADCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:342621 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "C14H5N2O8" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H5N2O8/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZMUBZJJJKIXKV-SNGJEGMACZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:342620 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H19N2O7/h13-14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUZKLRTTYZOCSD-IXZPCUNADZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:19274
is_a: CHEBI:27092
is_a: CHEBI:35238

[Term]
id: CHEBI:58488
name: 3-epi-3-hydroxymugineate(2-)
def: "Dianionic form of 3-epi-3-hydroxymugineate." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N2O9/h13H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPIOQLJXMZWNFJ-KEPJZNRZDY" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:20013
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N2O8/h13H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJRGEVKCJPPZIT-BSSPWDIEDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO7/h10H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCNBNOQGFSXOML-PFUBTYKHDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27092
relationship: is_conjugate_base_of CHEBI:48957

[Term]
id: CHEBI:36299
name: tricarboxylic acid monoanion
synonym: "tricarboxylic acid monoanions" EXACT [ChEBI:]
is_a: CHEBI:35753

[Term]
id: CHEBI:35804
name: citrate(1-)
synonym: "H2cit" EXACT [IUPAC:]
synonym: "H2cit(-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O7/h7,9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-YDAGVABJCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4748248 "Beilstein Registry Number"
xref: Gmelin:330277 "Gmelin Registry Number"
is_a: CHEBI:35804
relationship: is_tautomer_of CHEBI:35806
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O7/h7,11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-SHLPAWIGCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:330279 "Gmelin Registry Number"
is_a: CHEBI:35804
relationship: is_tautomer_of CHEBI:35802
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" EXACT [ChEBI:]
synonym: "C6H7O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7.2H/q-3;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-CMDWYQBSCD" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O7.2H/q-3;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-UKMRNHDZCN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H5O6/h10,12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-FFSQNCNSCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1655379 "Gmelin Registry Number"
is_a: CHEBI:36299
relationship: is_conjugate_base_of CHEBI:46032
relationship: is_conjugate_acid_of CHEBI:33060

[Term]
id: CHEBI:36300
name: tricarboxylic acid dianion
synonym: "tricarboxylic acid dianions" EXACT [ChEBI:]
is_a: CHEBI:35753

[Term]
id: CHEBI:35808
name: citrate(2-)
synonym: "Hcit" EXACT [IUPAC:]
synonym: "hydrogen citrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hcit(2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6O7/h7H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-WEPMLJKHCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1342048 "Gmelin Registry Number"
xref: Beilstein:3673370 "Beilstein Registry Number"
is_a: CHEBI:35808
relationship: is_tautomer_of CHEBI:35810
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6O7/h11H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-ZOJNVWQXCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:330278 "Gmelin Registry Number"
is_a: CHEBI:35808
relationship: is_tautomer_of CHEBI:35809
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" EXACT [ChEBI:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "[H+].OC(C(CC([O-])=O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O7.H/q-3;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-HKHBXPBKCJ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H7O7.H/q-3;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-YCDKBRBXCP" EXACT 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" EXACT [IUPAC:]
synonym: "C9H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(cc(c1)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H4O6/h10H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-XYEHEUDWCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1610219 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N2O8/h13H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQYFTKWTXJZWBK-BSSPWDIEDO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H12N2O8/h15H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMYDVEVERVKIFT-WCPAECMXCU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49081
is_a: CHEBI:36300

[Term]
id: CHEBI:52869
name: magnesium green(5-)
def: "A tricarboxylic acid anion that has formula C33H17Cl2N2O13." []
synonym: "magnesium green anion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H17Cl2N2O13/h38-39h,36H/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMJJHLJWFYINGG-RPAALSRLCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35753
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H17N2O7/h13-14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSBHIGYNXQIUQY-IEPRWPSADQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:38160
is_a: CHEBI:35753

[Term]
id: CHEBI:35754
name: tetracarboxylic acid anion
synonym: "tetracarboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:30378
name: ethylenediaminetetraacetate
alt_id: CHEBI:329508
def: "A tetracarboxylic acid anion that has formula C10H12N2O8." []
synonym: "ethylenediaminetetraacetate" EXACT [IUPAC:]
synonym: "edta" EXACT [IUPAC:]
synonym: "2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate" EXACT [IUPAC:]
synonym: "EDTA, ion(4-)" EXACT [ChemIDplus:]
synonym: "(ethylenedinitrilo)tetraacetic acid, ion(4-)" EXACT [ChemIDplus:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O8" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-4/fC10H12N2O8/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCXVZYZYPLLWCC-OUEOLSEGCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3914756 "Beilstein Registry Number"
xref: Gmelin:144943 "Gmelin Registry Number"
xref: ChemIDplus:150-43-6 "CAS Registry Number"
is_a: CHEBI:35754

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H29N5O8/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOFLZRMKTMLSMH-HZKNCINRCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:2398359 "Gmelin Registry Number"
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)" EXACT [IUPAC:]
synonym: "ATTA-Eu(3+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H29N5O8.Eu/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKEOPFHYBLEOQI-FJRWGCGGCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:2399330 "Gmelin Registry Number"
is_a: CHEBI:37268
relationship: has_part CHEBI:33027

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H29N5O10/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSUMREQLPRTMLX-SDAXDFAECS" EXACT InChIKey [ChEBI:]
xref: Gmelin:2398379 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:33027
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+)" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H29N5O10.Eu/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVXQADGLILEQMF-NDWXDEBICB" EXACT InChIKey [ChEBI:]
xref: Gmelin:2399337 "Gmelin Registry Number"
is_a: CHEBI:37268
relationship: has_part CHEBI:37593

[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" EXACT [ChEBI:]
synonym: "egta" EXACT [IUPAC:]
synonym: "C14H20N2O10" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CCOCCOCCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20N2O10/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEFVIWRASFVYLL-IUWCKUCVCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:356756 "Gmelin Registry Number"
is_a: CHEBI:35754
relationship: has_functional_parent CHEBI:30742

[Term]
id: CHEBI:35755
name: pentacarboxylic acid anion
synonym: "pentacarboxylic acid anions" EXACT [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" EXACT [IUPAC:]
synonym: "dihydrogen diethylenetriaminepentaacetate" EXACT [ChEBI:]
synonym: "H2dtpa(3-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20N3O10/h20,24H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-FPUYGRTDCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6546711 "Beilstein Registry Number"
xref: Gmelin:385714 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "dtpa" EXACT [IUPAC:]
synonym: "diethylenetriaminepentaacetate" EXACT [IUPAC:]
synonym: "N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycine ion(5-)" EXACT [ChemIDplus:]
synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H18N3O10/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-HLGUIUEJCH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14047-41-7 "CAS Registry Number"
xref: ChemIDplus:14047-41-7 "CAS Registry Number"
xref: Beilstein:3759285 "Beilstein Registry Number"
xref: Gmelin:271646 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "2,2',2'',2'''-{[(carboxymethyl)imino]bis(ethane-2,1-diylnitrilo)}tetraacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hdtpa(4-)" EXACT [ChEBI:]
synonym: "Hdtpa" EXACT [IUPAC:]
synonym: "C14H19N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H19N3O10/h18H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-FZLFDDJKCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:625543 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "2,2'-([(carboxymethyl)imino]bis{ethane-2,1-diyl[(carboxymethyl)imino]})diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydrogen diethylenetriaminepentaacetate" EXACT [ChEBI:]
synonym: "H3dtpa(2-)" EXACT [ChEBI:]
synonym: "C14H21N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H21N3O10/h18,20,24H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-OKJTWJBDCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:625544 "Gmelin Registry Number"
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(-)" EXACT [ChEBI:]
synonym: "H4dtpa" EXACT [IUPAC:]
synonym: "tetrahydrogen diethylenetriaminepentaacetate" EXACT [ChEBI:]
synonym: "C14H22N3O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC([O-])=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H22N3O10/h20,22,24,26H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-JHFJZZKVCT" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H22N3O14/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVJCYCPBVCOZGZ-HZRZGJQICP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46812
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H56N6O12.C10H12N5O3.Co/h46-47H2;11H2;/q-6;;m/b28-18-,38-21-,39-22-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCNLJCZKGHKJGF-UNJJTBJXDS" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:2482
is_a: CHEBI:35755

[Term]
id: CHEBI:35903
name: oxo carboxylic acid anion
synonym: "oxo carboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:37022
name: amino-acid anion
synonym: "amino-acid anion" EXACT [ChEBI:]
synonym: "amino acid anions" EXACT [ChEBI:]
synonym: "amino-acid anions" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:33558
name: alpha-amino-acid anion
synonym: "alpha-amino acid anions" EXACT [ChEBI:]
synonym: "alpha-amino-acid anion" EXACT [ChEBI:]
synonym: "alpha-amino-acid anions" EXACT [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" EXACT [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-HKPAQYOGCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:101040 "Gmelin Registry Number"
xref: Beilstein:3903719 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "L-alanine anion" EXACT [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-DVPKBJKLDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4126899 "Beilstein Registry Number"
xref: Gmelin:324350 "Gmelin Registry Number"
is_a: CHEBI:32439
relationship: is_enantiomer_of CHEBI:32435
relationship: is_conjugate_base_of CHEBI:16977

[Term]
id: CHEBI:32435
name: D-alaninate
def: "An alaninate that has formula C3H6NO2." []
synonym: "(2R)-2-aminopropanoate" EXACT [IUPAC:]
synonym: "D-alanine anion" EXACT [JCBN:]
synonym: "D-alaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-UDENKVDRDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4781244 "Beilstein Registry Number"
xref: Gmelin:745914 "Gmelin Registry Number"
is_a: CHEBI:32439
relationship: is_enantiomer_of CHEBI:32431
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p-1/fC3H7N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-BCOFQRFICD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: has_functional_parent CHEBI:32439
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" EXACT [IUPAC:]
synonym: "cys(-)" EXACT [IUPAC:]
synonym: "cysteinate(1-)" EXACT [JCBN:]
synonym: "cysteine monoanion" EXACT [JCBN:]
synonym: "hydrogen cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-mercaptopropanoate" EXACT [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "NC(CS)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-MEMSQBCKCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:363235 "Gmelin Registry Number"
xref: Beilstein:4128885 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "L-cysteine anion" EXACT [NIST Chemistry WebBook:]
synonym: "L-cysteinate(1-)" EXACT [JCBN:]
synonym: "(2R)-2-amino-3-mercaptopropanoate" EXACT [ChEBI:]
synonym: "L-cysteine monoanion" EXACT [JCBN:]
synonym: "hydrogen L-cysteinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CS)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-PCCBBMINDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4128886 "Beilstein Registry Number"
xref: Gmelin:325857 "Gmelin Registry Number"
is_a: CHEBI:32456
relationship: is_enantiomer_of CHEBI:32449
relationship: is_conjugate_acid_of CHEBI:32443
relationship: is_conjugate_base_of CHEBI:17561
relationship: is_conjugate_base_of CHEBI:35235

[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" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-sulfanylpropanoate" EXACT [IUPAC:]
synonym: "(2S)-2-amino-3-mercaptopropanoate" EXACT [ChEBI:]
synonym: "D-cysteinate(1-)" EXACT [JCBN:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CS)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-ZZVLZOMZDR" EXACT InChIKey [ChEBI:]
xref: Gmelin:1006156 "Gmelin Registry Number"
is_a: CHEBI:32456
relationship: is_enantiomer_of CHEBI:32442
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" EXACT [IUPAC:]
synonym: "cysteine dianion" EXACT [JCBN:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "NC(C[S-])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/fC3H5NO2S/h7h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-XNVVQRRCCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:49990 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "L-cysteine dianion" EXACT [JCBN:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[S-])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1/fC3H5NO2S/h7h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-PTVHOZJPDA" EXACT InChIKey [ChEBI:]
xref: Gmelin:325856 "Gmelin Registry Number"
xref: Beilstein:5921923 "Beilstein Registry Number"
is_a: CHEBI:32457
relationship: is_enantiomer_of CHEBI:32450
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" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-sulfidopropanoate" EXACT [IUPAC:]
synonym: "D-cysteinate(2-)" EXACT [JCBN:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[S-])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1/fC3H5NO2S/h7h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-XVIAWGBNDJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1342792 "Gmelin Registry Number"
is_a: CHEBI:32457
relationship: is_enantiomer_of CHEBI:32443
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_substituent_group_from CHEBI:32457
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(-)" EXACT [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32461
relationship: is_enantiomer_of CHEBI:29964
relationship: is_conjugate_base_of CHEBI:29951

[Term]
id: CHEBI:29964
name: L-cysteinate residue
synonym: "L-cysteinate residue" EXACT [JCBN:]
synonym: "Cys(-)" EXACT [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32461
relationship: is_enantiomer_of CHEBI:29963
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" EXACT [ChEBI:]
synonym: "2-ammoniobutanedioate" EXACT [IUPAC:]
synonym: "aspartate(1-)" EXACT [JCBN:]
synonym: "hydrogen aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspartic acid monoanion" EXACT [JCBN:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/fC4H6NO4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-VFVVEKEQCC" EXACT 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
relationship: is_substituent_group_from CHEBI:35391
is_a: CHEBI:35416

[Term]
id: CHEBI:29962
name: D-aspartate residue
synonym: "D-aspartate residue" EXACT [JCBN:]
synonym: "D-Asp(-)" EXACT [ChEBI:]
synonym: "C4H4NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32471
relationship: is_enantiomer_of CHEBI:29961
relationship: is_substituent_group_from CHEBI:29990
relationship: is_conjugate_base_of CHEBI:48094

[Term]
id: CHEBI:29961
name: L-aspartate residue
synonym: "Asp(-)" EXACT [ChEBI:]
synonym: "L-aspartate residue" EXACT [JCBN:]
synonym: "C4H4NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33726
relationship: is_conjugate_base_of CHEBI:29958
relationship: is_substituent_group_from CHEBI:29991
is_a: CHEBI:32471
relationship: is_enantiomer_of CHEBI:29962

[Term]
id: CHEBI:29990
name: D-aspartate(1-)
alt_id: CHEBI:526186
alt_id: CHEBI:20919
alt_id: CHEBI:12918
def: "An aspartate(1-) that has formula C4H6NO4." []
synonym: "(2R)-2-ammoniobutanedioate" EXACT [IUPAC:]
synonym: "hydrogen D-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-ammoniosuccinate" EXACT [ChEBI:]
synonym: "D-aspartate(1-)" EXACT [JCBN:]
synonym: "D-aspartic acid monoanion" EXACT [JCBN:]
synonym: "D-aspartate" RELATED [UniProt:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1/fC4H6NO4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-WISMWORQDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8316944 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:29991
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:526187
alt_id: CHEBI:13085
alt_id: CHEBI:352466
def: "An aspartate(1-) that has formula C4H6NO4." []
synonym: "(2S)-2-ammoniosuccinate" EXACT [ChEBI:]
synonym: "hydrogen L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspartate(1-)" EXACT [JCBN:]
synonym: "L-aspartic acid monoanion" EXACT [JCBN:]
synonym: "(2S)-2-ammoniobutanedioate" EXACT [IUPAC:]
synonym: "L-aspartate" RELATED [ChEBI:]
synonym: "L-aspartate" RELATED [UniProt:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-AEQHVPBFDA" EXACT InChIKey [ChEBI:]
xref: Gmelin:327374 "Gmelin Registry Number"
relationship: is_enantiomer_of CHEBI:29990
is_a: CHEBI:35391
relationship: is_conjugate_acid_of CHEBI:29993
relationship: is_conjugate_base_of CHEBI:17053

[Term]
id: CHEBI:13086
name: L-aspartate 4-semialdehyde
synonym: "L-Aspartate 4-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-amino-4-oxobutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspartate 4-semialdehyde" EXACT [UniProt:]
synonym: "Aspartate beta-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/p-1/t3-/m0/s1/fC4H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOSWPDPVFBCLSY-YCXPUFCUDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00441 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29991
relationship: is_conjugate_base_of CHEBI:18051

[Term]
id: CHEBI:29995
name: aspartate(2-)
def: "An alpha-amino-acid anion that has formula C4H5NO4." []
synonym: "aspartate(2-)" EXACT [JCBN:]
synonym: "aspartic acid dianion" EXACT [JCBN:]
synonym: "aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminosuccinate" EXACT [ChEBI:]
synonym: "2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/fC4H5NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-DSQJHJPUCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:35391

[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" EXACT [ChEBI:]
synonym: "L-aspartic acid dianion" EXACT [JCBN:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1/fC4H5NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-JSHQFJBSDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:327367 "Gmelin Registry Number"
xref: Beilstein:4133557 "Beilstein Registry Number"
is_a: CHEBI:29995
relationship: is_enantiomer_of CHEBI:29994
relationship: is_conjugate_base_of CHEBI:29991

[Term]
id: CHEBI:30407
name: 4-phospho-L-aspartate
alt_id: CHEBI:20471
alt_id: CHEBI:12042
synonym: "(2S)-2-amino-4-oxo-4-(phosphonatooxy)butanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-phospho-L-aspartate" EXACT [ChEBI:]
synonym: "4-phospho-L-aspartate" EXACT [UniProt:]
synonym: "C4H5NO7P" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5NO7P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXZNKTPIYKDIGG-MLMXODLQDW" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29993
relationship: is_conjugate_base_of CHEBI:15836

[Term]
id: CHEBI:48424
name: 3-hydroxy-L-aspartate(2-)
synonym: "(2S)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5NO5/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-MDWSTSSYDI" RELATED InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29993

[Term]
id: CHEBI:17838
name: (3S)-3-hydroxy-L-aspartate(2-)
alt_id: CHEBI:12852
def: "A 3-hydroxy-L-aspartate(2-) 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" EXACT [UniProt:]
synonym: "C4H5NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@H](O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-CHNAKCIZDP" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10696
is_a: CHEBI:48424

[Term]
id: CHEBI:33196
name: (3R)-3-hydroxy-L-aspartate(2-)
alt_id: CHEBI:12818
alt_id: CHEBI:12819
alt_id: CHEBI:21283
def: "A 3-hydroxy-L-aspartate(2-) that has formula C4H5NO5." []
synonym: "erythro-3-hydroxy-Ls-aspartate" EXACT [IUBMB:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-hydroxy-L-aspartate" EXACT [UniProt:]
synonym: "(3R)-3-hydroxy-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-Hydroxy-L-aspartate" EXACT [KEGG COMPOUND:]
synonym: "C4H5NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5NO5/q-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-MDWSTSSYDI" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03961 "KEGG COMPOUND"
is_a: CHEBI:48424
relationship: is_conjugate_base_of CHEBI:17576

[Term]
id: CHEBI:16953
name: N-acetyl-L-aspartate(2-)
alt_id: CHEBI:12574
alt_id: CHEBI:7149
alt_id: CHEBI:606589
alt_id: CHEBI:21546
synonym: "(2S)-2-acetamidobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(acetylamino)succinate" EXACT [ChEBI:]
synonym: "N-acetyl-L-aspartate" EXACT [UniProt:]
synonym: "N-Acetyl-L-aspartate" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7NO5/h7H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTCCIMWXFLJLIA-FNFBGWHRDC" EXACT InChIKey [ChEBI:]
xref: Gmelin:2250815 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01042 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29993
relationship: is_conjugate_base_of CHEBI:21547

[Term]
id: CHEBI:32813
name: N-amidino-L-aspartate
alt_id: CHEBI:21669
alt_id: CHEBI:12488
synonym: "(2S)-2-carbamimidamidobutanedioate" EXACT [IUPAC:]
synonym: "N-carbamimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-amidino-L-aspartate" EXACT [UniProt:]
synonym: "C5H7N3O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)N[C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7N3O4/h6,8H,7H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVHOUVWJCQOYGG-ANBZGFHBDT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29993
relationship: is_conjugate_base_of CHEBI:17072

[Term]
id: CHEBI:18387
name: N-formimidoyl-L-aspartate(2-)
alt_id: CHEBI:12501
alt_id: CHEBI:21702
synonym: "(2S)-2-(methanimidamido)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methanimidoyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formimidoyl-L-aspartate" EXACT [UniProt:]
synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6N2O4/h6-7H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTPIFIMCFHNJOH-USDWMUKXDJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29993
relationship: is_conjugate_base_of CHEBI:48427

[Term]
id: CHEBI:16923
name: N-formyl-L-aspartate(2-)
alt_id: CHEBI:12503
alt_id: CHEBI:21708
synonym: "N-formyl-L-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(formylamino)butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formyl-L-aspartate" RELATED [UniProt:]
synonym: "C5H5NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H5NO5/h6H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQUUQXIFCBBFDP-RXRBXGRUDF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29993
relationship: is_conjugate_base_of CHEBI:48429

[Term]
id: CHEBI:29994
name: D-aspartate(2-)
def: "An aspartate(2-) that has formula C4H5NO4." []
synonym: "(2R)-2-aminosuccinate" EXACT [ChEBI:]
synonym: "D-aspartate(2-)" EXACT [JCBN:]
synonym: "D-aspartate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-aspartic acid dianion" EXACT [JCBN:]
synonym: "(2R)-2-aminobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1/fC4H5NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-QLOUKRIUDZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:327368 "Gmelin Registry Number"
is_a: CHEBI:29995
relationship: is_enantiomer_of CHEBI:29993
relationship: is_conjugate_base_of CHEBI:29990

[Term]
id: CHEBI:14321
name: glutamate(1-)
def: "An alpha-amino-acid anion that has formula C5H8NO4." []
synonym: "glutamate(1-)" EXACT [JCBN:]
synonym: "glutamate" RELATED [UniProt:]
synonym: "2-ammoniopentanedioate" EXACT [IUPAC:]
synonym: "glutamic acid monoanion" EXACT [JCBN:]
synonym: "hydrogen glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/fC5H8NO4/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-SIVFUNHICL" EXACT InChIKey [ChEBI:]
xref: Gmelin:327908 "Gmelin Registry Number"
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:216474
alt_id: CHEBI:21022
def: "A glutamate(1-) that has formula C5H8NO4." []
synonym: "D-glutamic acid monoanion" EXACT [JCBN:]
synonym: "D-glutamate(1-)" EXACT [JCBN:]
synonym: "(2R)-2-ammoniopentanedioate" EXACT [IUPAC:]
synonym: "hydrogen D-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glutamate" RELATED [UniProt:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H8NO4/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-RRZKIOJQDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:8319427 "Beilstein Registry Number"
is_a: CHEBI:14321
relationship: is_enantiomer_of CHEBI:29985
relationship: is_conjugate_acid_of CHEBI:29989
relationship: is_conjugate_base_of CHEBI:15966

[Term]
id: CHEBI:49084
name: N-acyl-D-glutamates(1-)
synonym: "N-acyl-D-glutamate(1-)" EXACT [ChEBI:]
synonym: "C6H7NO5R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[C@@H]([NH2+]C([*])=O)C([O-])=O" EXACT SMILES [ChEBI:]
relationship: has_functional_parent CHEBI:29986
relationship: is_conjugate_acid_of CHEBI:17503
relationship: is_conjugate_base_of CHEBI:49085

[Term]
id: CHEBI:29985
name: L-glutamate(1-)
alt_id: CHEBI:21301
alt_id: CHEBI:217610
alt_id: CHEBI:13107
def: "A glutamate(1-) that has formula C5H8NO4." []
synonym: "L-glutamic acid monoanion" EXACT [JCBN:]
synonym: "hydrogen L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutamic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "L-glutamate" RELATED [ChEBI:]
synonym: "L-glutamate" RELATED [UniProt:]
synonym: "(2S)-2-ammoniopentanedioate" EXACT [IUPAC:]
synonym: "L-glutamate(1-)" EXACT [JCBN:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H8NO4/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-ADMXCXHSDG" EXACT InChIKey [ChEBI:]
xref: Gmelin:936654 "Gmelin Registry Number"
xref: ChemIDplus:11070-68-1 "CAS Registry Number"
is_a: CHEBI:14321
relationship: is_enantiomer_of CHEBI:29986
relationship: is_conjugate_acid_of CHEBI:29988
relationship: is_conjugate_base_of CHEBI:16015
relationship: has_role CHEBI:24319

[Term]
id: CHEBI:29083
name: N-methyl-L-glutamate(1-)
alt_id: CHEBI:21754
alt_id: CHEBI:12517
alt_id: CHEBI:12605
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: "N-methyl-L-glutamate" RELATED [UniProt:]
synonym: "C6H10NO4" RELATED FORMULA [ChEBI:]
synonym: "C[NH2+][C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10NO4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLBVNMSMFQMKEY-YEZAHEBQDJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29985
relationship: is_conjugate_base_of CHEBI:16440

[Term]
id: CHEBI:32810
name: 3-hydroxy-L-glutamate(1-)
synonym: "hydrogen 3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-3-hydroxypentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](C(O)CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H8NO5/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-UEYGNQDHDN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29985
relationship: is_conjugate_acid_of CHEBI:17652
relationship: is_conjugate_base_of CHEBI:32809

[Term]
id: CHEBI:21549
name: N-acetyl-L-glutamate(1-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10NO5/h8H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFMMMVDNIPUKGG-YQSZYRBADV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17533
relationship: has_functional_parent CHEBI:29985
relationship: is_conjugate_acid_of CHEBI:44337

[Term]
id: CHEBI:32812
name: 4-hydroxy-L-glutamate(1-)
synonym: "hydrogen 4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-4-hydroxypentanedioate" EXACT [IUPAC:]
synonym: "C5H8NO5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H8NO5/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-KIWXVOAZDN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29985
relationship: is_conjugate_acid_of CHEBI:16338
relationship: is_conjugate_base_of CHEBI:32811

[Term]
id: CHEBI:6331
name: erythro-4-hydroxy-L-glutamate(1-)
synonym: "(2S,4R)-2-ammonio-4-hydroxypentanedioate" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H8NO5/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-ROGYFGCYDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05947 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29985

[Term]
id: CHEBI:32484
name: glutamate residue
synonym: "glutamate residue" EXACT [JCBN:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:14321
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(-)" EXACT [ChEBI:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33726
is_a: CHEBI:32484
relationship: is_enantiomer_of CHEBI:29974
relationship: is_conjugate_base_of CHEBI:29972

[Term]
id: CHEBI:29974
name: D-glutamate residue
synonym: "D-Glu(-)" EXACT [ChEBI:]
synonym: "D-glutamate residue" EXACT [JCBN:]
synonym: "C5H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32484
relationship: is_enantiomer_of CHEBI:29973
relationship: is_conjugate_base_of CHEBI:48096

[Term]
id: CHEBI:29987
name: glutamate(2-)
alt_id: CHEBI:262349
def: "An alpha-amino-acid anion that has formula C5H7NO4." []
synonym: "glutamic acid dianion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/fC5H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-BXYMTUEKCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:327903 "Gmelin Registry Number"
xref: Beilstein:4134100 "Beilstein Registry Number"
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:14321

[Term]
id: CHEBI:29989
name: D-glutamate(2-)
def: "A glutamate(2-) that has formula C5H7NO4." []
synonym: "D-glutamic acid dianion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-VQVCWAAVDV" EXACT InChIKey [ChEBI:]
xref: Gmelin:327904 "Gmelin Registry Number"
xref: Beilstein:8143000 "Beilstein Registry Number"
is_a: CHEBI:29987
relationship: is_enantiomer_of CHEBI:29988
relationship: is_conjugate_base_of CHEBI:29986

[Term]
id: CHEBI:17503
name: N-acyl-D-glutamates(2-)
alt_id: CHEBI:12478
alt_id: CHEBI:7228
synonym: "N-acyl-D-glutamate(2-)" EXACT [ChEBI:]
synonym: "N-acyl-D-glutamate" EXACT [UniProt:]
synonym: "N-Acyl-D-glutamate" EXACT [KEGG COMPOUND:]
synonym: "C6H6NO5R" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06379 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29989
relationship: is_conjugate_base_of CHEBI:49084

[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" EXACT [JCBN:]
synonym: "(2S)-2-aminopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-GBPWFEBEDC" EXACT InChIKey [ChEBI:]
xref: Gmelin:327905 "Gmelin Registry Number"
is_a: CHEBI:29987
relationship: is_enantiomer_of CHEBI:29989
relationship: is_conjugate_base_of CHEBI:29985

[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" EXACT [IUPAC:]
synonym: "(2S)-2-amino-4-methylidenepentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylene-L-glutamate" EXACT [UniProt:]
synonym: "C6H7NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=C)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-WWDPVGANDZ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29988
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:58733

[Term]
id: CHEBI:17652
name: 3-hydroxy-L-glutamate(2-)
alt_id: CHEBI:11822
alt_id: CHEBI:20053
synonym: "(2S)-2-amino-3-hydroxypentanedioate" EXACT [IUPAC:]
synonym: "3-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-L-glutamate" RELATED [UniProt:]
synonym: "C5H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C(O)CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-WBRUZALGDC" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03066 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29988
relationship: is_conjugate_base_of CHEBI:32810

[Term]
id: CHEBI:18327
name: N-formimidoyl-L-glutamate(2-)
alt_id: CHEBI:12502
alt_id: CHEBI:21705
synonym: "(2S)-2-(methanimidamido)pentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methanimidoyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formimidoyl-L-glutamate" EXACT [UniProt:]
synonym: "C6H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8N2O4/h7-8H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRXIKWMTVXPVEF-RGESKVFJDT" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:7274
relationship: has_functional_parent CHEBI:29988

[Term]
id: CHEBI:21704
name: N-formimino-L-glutamate
is_a: CHEBI:18327

[Term]
id: CHEBI:44337
name: N-acetyl-L-glutamate(2-)
alt_id: CHEBI:12575
synonym: "(2S)-2-acetamidopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-L-glutamate" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-(acetylamino)pentanedioate" EXACT [ChEBI:]
synonym: "C7H9NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H9NO5/h8H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFMMMVDNIPUKGG-RXMWNQDYDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00624 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29988
relationship: is_conjugate_base_of CHEBI:21549

[Term]
id: CHEBI:17684
name: N-formyl-L-glutamate(2-)
alt_id: CHEBI:21710
alt_id: CHEBI:12504
synonym: "N-formyl-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-(formylamino)pentanedioate" EXACT [IUPAC:]
synonym: "(2S)-2-formamidopentanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formyl-L-glutamate" RELATED [UniProt:]
synonym: "C6H7NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@@H](CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7NO5/h7H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADZLWSMFHHHOBV-FNFBGWHRDX" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29988
relationship: is_conjugate_base_of CHEBI:48309

[Term]
id: CHEBI:16338
name: 4-hydroxy-L-glutamate(2-)
alt_id: CHEBI:11998
alt_id: CHEBI:20389
synonym: "4-hydroxy-L-glutamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-hydroxypentanedioate" EXACT [IUPAC:]
synonym: "4-hydroxy-L-glutamate" RELATED [UniProt:]
synonym: "C5H7NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(O)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7NO5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-NHDKASHGDA" EXACT InChIKey [ChEBI:]
xref: ChEBI:C03079 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29988
relationship: is_conjugate_base_of CHEBI:32812

[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" EXACT [JCBN:]
synonym: "H2N-CH2-COO(-)" EXACT [IUPAC:]
synonym: "aminoacetate" EXACT [IUPAC:]
synonym: "gly(-)" EXACT [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
synonym: "NCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p-1/fC2H4NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-BSAKMDHXCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1852023 "Beilstein Registry Number"
xref: Gmelin:81890 "Gmelin Registry Number"
xref: UM-BBD:c0559 "UM-BBD compID"
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:15428

[Term]
id: CHEBI:32504
name: phenylalaninate
def: "An alpha-amino-acid anion that has formula C9H10NO2." []
synonym: "phenylalanine anion" EXACT [JCBN:]
synonym: "phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-phenylpropanoate" EXACT [IUPAC:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p-1/fC9H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-OQGBKPJKCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:329083 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(2R)-2-amino-3-phenylpropanoate" EXACT [IUPAC:]
synonym: "D-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-ILWGHREXDI" EXACT InChIKey [ChEBI:]
xref: Gmelin:746993 "Gmelin Registry Number"
xref: Beilstein:5740552 "Beilstein Registry Number"
is_a: CHEBI:32504
relationship: is_enantiomer_of CHEBI:32486
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" EXACT [IUPAC:]
synonym: "L-phenylalanine anion" EXACT [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-VISPMOSNDN" EXACT InChIKey [ChEBI:]
xref: Gmelin:329084 "Gmelin Registry Number"
xref: Beilstein:4136718 "Beilstein Registry Number"
is_a: CHEBI:32504
relationship: is_enantiomer_of CHEBI:32494
relationship: is_conjugate_base_of CHEBI:17295

[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" EXACT [JCBN:]
synonym: "histidinate(1-)" EXACT [JCBN:]
synonym: "2-amino-3-(1H-imidazol-4-yl)propanoate" EXACT [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[nH]cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8N3O2/h8H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-ICRBWEJECL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3959092 "Beilstein Registry Number"
xref: Gmelin:364417 "Gmelin Registry Number"
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" EXACT [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" EXACT [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[nH]cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8N3O2/h8H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-QCWRKLTKDE" EXACT InChIKey [ChEBI:]
xref: Gmelin:774476 "Gmelin Registry Number"
xref: Beilstein:7251557 "Beilstein Registry Number"
is_a: CHEBI:32529
relationship: is_enantiomer_of CHEBI:32510
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" EXACT [JCBN:]
synonym: "hydrogen L-histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-histidinate(1-)" EXACT [JCBN:]
synonym: "L-histidine anion" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoate" EXACT [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[nH]cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8N3O2/h8H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YWWWKVHRDQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:328379 "Gmelin Registry Number"
xref: Beilstein:5434027 "Beilstein Registry Number"
is_a: CHEBI:32529
relationship: is_enantiomer_of CHEBI:32523
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" EXACT [JCBN:]
synonym: "histidinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-imidazol-1-id-4-ylpropanoate" EXACT [IUPAC:]
synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[n-]cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7N3O2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWRZMXZXJKNOLO-VGTCSTJJCH" EXACT 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" EXACT [IUPAC:]
synonym: "D-histidine dianion" EXACT [JCBN:]
synonym: "D-histidinate(2-)" EXACT [JCBN:]
synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[n-]cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7N3O2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWRZMXZXJKNOLO-HGLDRNSXDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32530
relationship: is_enantiomer_of CHEBI:32511
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" EXACT [IUPAC:]
synonym: "L-histidinate(2-)" EXACT [JCBN:]
synonym: "L-histidine dianion" EXACT [JCBN:]
synonym: "C6H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[n-]cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7N3O2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWRZMXZXJKNOLO-ZCVYLLSSDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5436298 "Beilstein Registry Number"
xref: Gmelin:364419 "Gmelin Registry Number"
is_a: CHEBI:32530
relationship: is_enantiomer_of CHEBI:32524
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" EXACT [JCBN:]
synonym: "lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lys(-)" EXACT [IUPAC:]
synonym: "2,6-diaminohexanoate" EXACT [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCC(N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/fC6H13N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-BCGQKJOHCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:815095 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "D-lysine anion" EXACT [JCBN:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m1/s1/fC6H13N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-CFGWPZBXDY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1484324 "Gmelin Registry Number"
is_a: CHEBI:32563
relationship: is_enantiomer_of CHEBI:32550
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" EXACT [JCBN:]
synonym: "L-lysinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2,6-diaminohexanoate" EXACT [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/t5-/m0/s1/fC6H13N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-YUADQFALDE" EXACT InChIKey [ChEBI:]
xref: Gmelin:327969 "Gmelin Registry Number"
xref: Beilstein:4383108 "Beilstein Registry Number"
is_a: CHEBI:32563
relationship: is_enantiomer_of CHEBI:32556
relationship: is_conjugate_base_of CHEBI:18019

[Term]
id: CHEBI:32727
name: tryptophanate
def: "An alpha-amino-acid anion that has formula C11H11N2O2." []
synonym: "tryptophan anion" EXACT [JCBN:]
synonym: "trp(-)" EXACT [IUPAC:]
synonym: "tryptophanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(1H-indol-3-yl)propanoate" EXACT [IUPAC:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[nH]c2ccccc12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H11N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-HJFIXFDBCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4144997 "Beilstein Registry Number"
xref: Gmelin:331342 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "D-tryptophan anion" EXACT [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H11N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-VEPCFONFDD" EXACT InChIKey [ChEBI:]
xref: Gmelin:331344 "Gmelin Registry Number"
xref: Beilstein:6847890 "Beilstein Registry Number"
is_a: CHEBI:32727
relationship: is_enantiomer_of CHEBI:32702
relationship: is_conjugate_base_of CHEBI:16296

[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" EXACT [IUPAC:]
synonym: "L-tryptophan anion" EXACT [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H11N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-ZEWJMALVDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4144998 "Beilstein Registry Number"
xref: Gmelin:331343 "Gmelin Registry Number"
is_a: CHEBI:32727
relationship: is_enantiomer_of CHEBI:32716
relationship: is_conjugate_base_of CHEBI:16828

[Term]
id: CHEBI:32784
name: tyrosinate(1-)
def: "An alpha-amino-acid anion that has formula C9H10NO3." []
synonym: "tyrosine anion" EXACT [JCBN:]
synonym: "tyrosinate(1-)" EXACT [JCBN:]
synonym: "hydrogen tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(4-hydroxyphenyl)propanoate" EXACT [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-ICWGLPLQCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3548387 "Beilstein Registry Number"
xref: Gmelin:329372 "Gmelin Registry Number"
xref: Beilstein:4139515 "Beilstein Registry Number"
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" EXACT [JCBN:]
synonym: "D-tyrosinate(1-)" EXACT [JCBN:]
synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoate" EXACT [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc(O)cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-MGPYZLKQDA" EXACT InChIKey [ChEBI:]
xref: Gmelin:1484464 "Gmelin Registry Number"
is_a: CHEBI:32784
relationship: is_enantiomer_of CHEBI:32760
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" EXACT [IUPAC:]
synonym: "L-tyrosine anion" EXACT [NIST Chemistry WebBook:]
synonym: "L-tyrosinate(1-)" EXACT [JCBN:]
synonym: "L-tyrosine monoanion" EXACT [JCBN:]
synonym: "hydrogen L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-HVHKCMLZDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:329373 "Gmelin Registry Number"
xref: Beilstein:4784244 "Beilstein Registry Number"
is_a: CHEBI:32784
relationship: is_enantiomer_of CHEBI:32773
relationship: is_conjugate_base_of CHEBI:17895
relationship: is_conjugate_acid_of CHEBI:32761

[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" EXACT [JCBN:]
synonym: "2-amino-3-(4-oxidophenyl)propanoate" EXACT [IUPAC:]
synonym: "C9H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc([O-])cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9NO3/h11h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-PLSHDXFACM" EXACT 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" EXACT [JCBN:]
synonym: "(2R)-2-amino-3-(4-oxidophenyl)propanoate" EXACT [IUPAC:]
synonym: "D-tyrosinate(2-)" EXACT [JCBN:]
synonym: "C9H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc([O-])cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9NO3/h11h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-AGRDVRGLDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32785
relationship: is_conjugate_base_of CHEBI:32773
relationship: is_enantiomer_of CHEBI:32761

[Term]
id: CHEBI:32761
name: L-tyrosinate(2-)
def: "A tyrosinate(2-) that has formula C9H9NO3." []
synonym: "L-tyrosine dianion" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-(4-oxidophenyl)propanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H9NO3/h11h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-LNVOURHYDW" EXACT InChIKey [ChEBI:]
xref: Gmelin:364975 "Gmelin Registry Number"
xref: Beilstein:5339596 "Beilstein Registry Number"
is_a: CHEBI:32785
relationship: is_enantiomer_of CHEBI:32774
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" EXACT [IUPAC:]
synonym: "val(-)" EXACT [IUPAC:]
synonym: "valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "valine anion" EXACT [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/fC5H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-LAMCHRJHCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:49876 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-methylbutanoate" EXACT [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m0/s1/fC5H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-SLFURURJDJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:325409 "Gmelin Registry Number"
xref: Beilstein:3933569 "Beilstein Registry Number"
is_a: CHEBI:32859
relationship: is_conjugate_base_of CHEBI:16414
relationship: is_enantiomer_of CHEBI:32855

[Term]
id: CHEBI:32855
name: D-valinate
def: "A valinate that has formula C5H10NO2." []
synonym: "(2R)-2-amino-3-methylbutanoate" EXACT [IUPAC:]
synonym: "D-valine anion" EXACT [JCBN:]
synonym: "D-valinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p-1/t4-/m1/s1/fC5H10NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-YBXWEPBBDZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:325408 "Gmelin Registry Number"
is_a: CHEBI:32859
relationship: is_enantiomer_of CHEBI:32851
relationship: is_conjugate_base_of CHEBI:27477

[Term]
id: CHEBI:32832
name: threoninate
synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoate" EXACT [IUPAC:]
synonym: "threoninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "threonine anion" EXACT [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" EXACT [JCBN:]
synonym: "(2R,3S)-2-amino-3-hydroxybutanoate" EXACT [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m0/s1/fC4H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-JKLSQZDZDQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1006174 "Gmelin Registry Number"
is_a: CHEBI:32832
relationship: is_enantiomer_of CHEBI:32820
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" EXACT [JCBN:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanoate" EXACT [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3+/m1/s1/fC4H8NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-UBZWIAHPDT" EXACT InChIKey [ChEBI:]
xref: Gmelin:464365 "Gmelin Registry Number"
xref: Beilstein:4376295 "Beilstein Registry Number"
is_a: CHEBI:32832
relationship: is_enantiomer_of CHEBI:32827
relationship: is_conjugate_base_of CHEBI:16857

[Term]
id: CHEBI:32845
name: serinate
def: "An alpha-amino-acid anion that has formula C3H6NO3." []
synonym: "serine anion" EXACT [JCBN:]
synonym: "2-amino-3-hydroxypropanoate" EXACT [IUPAC:]
synonym: "serinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(CO)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/fC3H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-IREWQUDXCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:324692 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "D-serine anion" EXACT [JCBN:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CO)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1/fC3H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-BNSZWDQRDJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:745975 "Gmelin Registry Number"
is_a: CHEBI:32845
relationship: is_conjugate_base_of CHEBI:16523
relationship: is_enantiomer_of CHEBI:32836

[Term]
id: CHEBI:32836
name: L-serinate
def: "A serinate that has formula C3H6NO3." []
synonym: "L-serine anion" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-hydroxypropanoate" EXACT [IUPAC:]
synonym: "L-serinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CO)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m0/s1/fC3H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-FXKWUAQWDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4372751 "Beilstein Registry Number"
xref: Gmelin:324693 "Gmelin Registry Number"
is_a: CHEBI:32845
relationship: is_enantiomer_of CHEBI:32840
relationship: is_conjugate_base_of CHEBI:17115

[Term]
id: CHEBI:32695
name: argininate
def: "An alpha-amino-acid anion that has formula C6H13N4O2." []
synonym: "arg(-)" EXACT [IUPAC:]
synonym: "arginine anion" EXACT [JCBN:]
synonym: "argininate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-(carbamimidamido)pentanoate" EXACT [IUPAC:]
synonym: "2-amino-5-guanidinopentanoate" EXACT [JCBN:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCNC(N)=N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H13N4O2/h8,10H,9H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-ISFFXYRPCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:603497 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(2S)-2-amino-5-guanidinopentanoate" EXACT [JCBN:]
synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoate" EXACT [IUPAC:]
synonym: "L-argininate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCNC(N)=N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H13N4O2/h8,10H,9H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-FTWMUFPUDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4745004 "Beilstein Registry Number"
xref: Gmelin:329320 "Gmelin Registry Number"
is_a: CHEBI:32695
relationship: is_conjugate_base_of CHEBI:16467
relationship: is_enantiomer_of CHEBI:32688

[Term]
id: CHEBI:32688
name: D-argininate
def: "An argininate that has formula C6H13N4O2." []
synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoate" EXACT [IUPAC:]
synonym: "(2R)-2-amino-5-guanidinopentanoate" EXACT [JCBN:]
synonym: "D-arginine anion" EXACT [JCBN:]
synonym: "D-argininate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCCNC(N)=N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H13N4O2/h8,10H,9H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-GIYIWXTRDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32695
relationship: is_conjugate_base_of CHEBI:15816
relationship: is_enantiomer_of CHEBI:32681

[Term]
id: CHEBI:32678
name: glutaminate
def: "An alpha-amino-acid anion that has formula C5H9N2O3." []
synonym: "gln(-)" EXACT [IUPAC:]
synonym: "2,5-diamino-5-oxopentanoate" EXACT [IUPAC:]
synonym: "glutamine anion" EXACT [JCBN:]
synonym: "glutaminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCC(N)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/fC5H9N2O3/h7H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-AULPAFQFCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:464703 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(2R)-2,5-diamino-5-oxopentanoate" EXACT [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCC(N)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9N2O3/h7H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-UUVOOINEDM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1342585 "Gmelin Registry Number"
is_a: CHEBI:32678
relationship: is_conjugate_base_of CHEBI:17061
relationship: is_enantiomer_of CHEBI:32665

[Term]
id: CHEBI:32665
name: L-glutaminate
def: "A glutaminate that has formula C5H9N2O3." []
synonym: "(2S)-2,5-diamino-5-oxopentanoate" EXACT [IUPAC:]
synonym: "L-glutaminate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutamine anion" EXACT [JCBN:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(N)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9N2O3/h7H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-MPSOUXCHDF" EXACT InChIKey [ChEBI:]
xref: Gmelin:327924 "Gmelin Registry Number"
is_a: CHEBI:32678
relationship: is_conjugate_base_of CHEBI:18050
relationship: is_enantiomer_of CHEBI:32672

[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" EXACT [JCBN:]
synonym: "asp(-)" EXACT [IUPAC:]
synonym: "2,4-diamino-4-oxobutanoate" EXACT [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(N)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/fC4H7N2O3/h6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-LPPXYAKFCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:327370 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(2R)-2,4-diamino-4-oxobutanoate" EXACT [IUPAC:]
synonym: "D-asparaginate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC(N)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1/fC4H7N2O3/h6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-JHLOFKFPDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:533547 "Gmelin Registry Number"
is_a: CHEBI:32660
relationship: is_conjugate_base_of CHEBI:28159
relationship: is_enantiomer_of CHEBI:32650

[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" EXACT [IUPAC:]
synonym: "L-asparagine anion" EXACT [JCBN:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(N)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H7N2O3/h6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-KHDJUYKWDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6115348 "Beilstein Registry Number"
xref: Gmelin:327371 "Gmelin Registry Number"
is_a: CHEBI:32660
relationship: is_conjugate_base_of CHEBI:17196
relationship: is_enantiomer_of CHEBI:32656

[Term]
id: CHEBI:32644
name: methioninate
def: "An alpha-amino-acid anion that has formula C5H10NO2S." []
synonym: "methionine anion" EXACT [JCBN:]
synonym: "met(-)" EXACT [IUPAC:]
synonym: "methioninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-(methylsulfanyl)butanoate" EXACT [IUPAC:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/fC5H10NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-XOBHSNRRCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:326565 "Gmelin Registry Number"
xref: Beilstein:3937270 "Beilstein Registry Number"
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:16811

[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" EXACT [IUPAC:]
synonym: "D-methionine anion" EXACT [JCBN:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1/fC5H10NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-TVHLTRIXDB" EXACT InChIKey [ChEBI:]
xref: Gmelin:720123 "Gmelin Registry Number"
is_a: CHEBI:32644
relationship: is_conjugate_base_of CHEBI:16867
relationship: is_enantiomer_of CHEBI:32631

[Term]
id: CHEBI:32631
name: L-methioninate
def: "A methioninate that has formula C5H10NO2S." []
synonym: "L-methionine anion" EXACT [JCBN:]
synonym: "L-methioninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoate" EXACT [IUPAC:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m0/s1/fC5H10NO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-UPXOMRELDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:326566 "Gmelin Registry Number"
xref: Beilstein:4740675 "Beilstein Registry Number"
is_a: CHEBI:32644
relationship: is_conjugate_base_of CHEBI:16643
relationship: is_enantiomer_of CHEBI:32637

[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" EXACT [JCBN:]
synonym: "pro(-)" EXACT [IUPAC:]
synonym: "pyrrolidine-2-carboxylate" EXACT [IUPAC:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-ULPHEYBICO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5387795 "Beilstein Registry Number"
xref: Gmelin:50151 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "D-prolinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-pyrrolidine-2-carboxylate" EXACT [IUPAC:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@H]1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1/fC5H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-NPXYRFGZDP" EXACT InChIKey [ChEBI:]
xref: Gmelin:533350 "Gmelin Registry Number"
is_a: CHEBI:32871
relationship: is_conjugate_base_of CHEBI:16313
relationship: is_enantiomer_of CHEBI:32862

[Term]
id: CHEBI:32862
name: L-prolinate
def: "A prolinate that has formula C5H8NO2." []
synonym: "(2S)-pyrrolidine-2-carboxylate" EXACT [IUPAC:]
synonym: "L-prolinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-proline anion" EXACT [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)[C@@H]1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1/fC5H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-UUYPWTBKDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4307988 "Beilstein Registry Number"
xref: Gmelin:82610 "Gmelin Registry Number"
is_a: CHEBI:32871
relationship: is_enantiomer_of CHEBI:32867
relationship: is_conjugate_base_of CHEBI:17203

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6NO3/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-YSPAFTCRDH" EXACT InChIKey [ChEBI:]
xref: Gmelin:675391 "Gmelin Registry Number"
xref: Beilstein:4783230 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18183
is_a: CHEBI:33558
relationship: has_functional_parent CHEBI:32862

[Term]
id: CHEBI:32627
name: leucinate
def: "An alpha-amino-acid anion that has formula C6H12NO2." []
synonym: "leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "leu(-)" EXACT [IUPAC:]
synonym: "2-amino-4-methylpentanoate" EXACT [IUPAC:]
synonym: "leucine anion" EXACT [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-QJFLEJLACJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:101630 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "D-leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-methylpentanoate" EXACT [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-MSCXUYQMDI" EXACT InChIKey [ChEBI:]
xref: Gmelin:533394 "Gmelin Registry Number"
is_a: CHEBI:32627
relationship: is_conjugate_base_of CHEBI:28225
relationship: is_enantiomer_of CHEBI:32619

[Term]
id: CHEBI:32619
name: L-leucinate
def: "A leucinate that has formula C6H12NO2." []
synonym: "L-leucine anion" EXACT [JCBN:]
synonym: "L-leucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-methylpentanoate" EXACT [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-BNGFPBOODW" EXACT InChIKey [ChEBI:]
xref: Gmelin:326784 "Gmelin Registry Number"
xref: Beilstein:3537983 "Beilstein Registry Number"
is_a: CHEBI:32627
relationship: is_conjugate_base_of CHEBI:15603
relationship: is_enantiomer_of CHEBI:32623

[Term]
id: CHEBI:32612
name: isoleucinate
def: "An alpha-amino-acid anion that has formula C6H12NO2." []
synonym: "isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ile(-)" EXACT [IUPAC:]
synonym: "rel-(2R,3R)-2-amino-3-methylpentanoate" EXACT [IUPAC:]
synonym: "isoleucine anion" EXACT [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p-1/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-QJFLEJLACR" EXACT InChIKey [ChEBI:]
xref: Gmelin:101585 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "D-isoleucine anion" EXACT [JCBN:]
synonym: "D-isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)[C@@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-YVOUYRKIDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32612
relationship: is_conjugate_base_of CHEBI:27730
relationship: is_enantiomer_of CHEBI:32604

[Term]
id: CHEBI:32604
name: L-isoleucinate
def: "An isoleucinate that has formula C6H12NO2." []
synonym: "(2S,3S)-2-amino-3-methylpentanoate" EXACT [IUPAC:]
synonym: "L-isoleucine anion" EXACT [JCBN:]
synonym: "L-isoleucinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H](N)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H12NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-HOBMYROADE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1064207 "Gmelin Registry Number"
xref: Beilstein:4660432 "Beilstein Registry Number"
is_a: CHEBI:32612
relationship: is_enantiomer_of CHEBI:32608
relationship: is_conjugate_base_of CHEBI:17191

[Term]
id: CHEBI:32752
name: selenocysteinate(1-)
def: "An alpha-amino-acid anion that has formula C3H6NO2Se." []
synonym: "hydrogen selenocysteinate" EXACT [JCBN:]
synonym: "selenocysteine monoanion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2Se/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-WFZSDVLRCB" EXACT 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" EXACT [JCBN:]
synonym: "D-selenocysteine monoanion" EXACT [ChEBI:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[SeH])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m1/s1/fC3H6NO2Se/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-QCXVQTBTDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32752
relationship: is_conjugate_base_of CHEBI:30001
relationship: is_enantiomer_of CHEBI:32742
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" EXACT [JCBN:]
synonym: "(2R)-2-amino-3-selanylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-selenocysteinate(1-)" EXACT [JCBN:]
synonym: "L-selenocysteine monoanion" EXACT [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[SeH])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1/fC3H6NO2Se/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-OGSRJKFGDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32752
relationship: is_conjugate_base_of CHEBI:16633
relationship: is_enantiomer_of CHEBI:32747
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" EXACT [JCBN:]
synonym: "selenocysteinate" EXACT [JCBN:]
synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:]
synonym: "NC(C[Se-])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/fC3H5NO2Se/h7h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-LAFFTQNACW" EXACT 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" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-selenidopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-selenocysteinate(2-)" EXACT [JCBN:]
synonym: "D-selenocysteinate" EXACT [JCBN:]
synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[Se-])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m1/s1/fC3H5NO2Se/h7h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-AMVNMMDCDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32753
relationship: is_conjugate_base_of CHEBI:32747
relationship: is_enantiomer_of CHEBI:32743

[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" EXACT [JCBN:]
synonym: "L-selenocysteinate(2-)" EXACT [JCBN:]
synonym: "L-selenocysteine dianion" EXACT [JCBN:]
synonym: "C3H5NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[Se-])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1/fC3H5NO2Se/h7h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-WRNRHQOUDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:5921924 "Beilstein Registry Number"
is_a: CHEBI:32753
relationship: is_conjugate_base_of CHEBI:32742
relationship: is_enantiomer_of CHEBI:32750

[Term]
id: CHEBI:15877
name: L-lupinate
alt_id: CHEBI:25082
alt_id: CHEBI:14535
def: "An 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" EXACT [ChEBI:]
synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alaninate" EXACT [ChEBI:]
synonym: "lupinate" EXACT [UniProt:]
synonym: "C13H17N6O3" RELATED FORMULA [ChEBI:]
synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C([O-])=O)cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H17N6O3/h15H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-GESVPQNEDE" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01513 "KEGG COMPOUND"
is_a: CHEBI:33558
relationship: is_conjugate_base_of CHEBI:6572

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p-1/fC3H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSYKKLYZXJSNPZ-HKPAQYOGCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:81987 "Gmelin Registry Number"
xref: Beilstein:3536300 "Beilstein Registry Number"
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: "2-acetamido-5-oxo-pentanoate" EXACT [UniProt:]
synonym: "(2S)-2-acetamido-5-oxopentanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-5-oxovalerate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10NO4/h8H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCPSFKBPHHBDAI-QUJTXSBJDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01250 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2Se/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-GTJFGVMQCK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2Se/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-ZNUBSDHRDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:53128
relationship: is_conjugate_base_of CHEBI:27812
relationship: is_enantiomer_of CHEBI:53129

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H8NO2Se/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-UEWMWGQPDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:53128
relationship: is_conjugate_base_of CHEBI:53125
relationship: is_enantiomer_of CHEBI:53126

[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 acid anions" EXACT [ChEBI:]
synonym: "N-acetyl-D-amino carboxylate anions" EXACT [ChEBI:]
synonym: "C4H5NO3R" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@H]([*])C([O-])=O" EXACT 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" EXACT 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" EXACT 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" EXACT 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" EXACT [ChEBI:]
synonym: "C5H7NO3SR" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CS[*])C([O-])=O" EXACT 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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC22H34NO3/h23H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLEARPUNMCCKMP-ZSJGEFMEDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:57670
relationship: is_conjugate_base_of CHEBI:58961

[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" EXACT [ChEBI:]
synonym: "C9H15N2O5" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@H](NC(=O)CCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H15N2O5/h10-11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWXQFHJBQHTHMK-UETWUKDZDO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H18NO4/h15H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=USPFMEKVPDBMCG-NFSJHQHDDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:6132572 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H24N3O6S/h15-17H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYEIJZFKOAXBBV-ULFOWJOKDJ" EXACT 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" EXACT [IUPAC:]
synonym: "C9H10NO5" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPHSFUGCBGILSS-NMLYNMHUDZ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/fC5H6NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFXAFXVXPMUQCQ-BBAMJJPTCT" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H8NO4/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXRUAYBIUSUULX-AOMSMEBRDO" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNIUEVQJABPUIJ-ADUHCUAVDP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTPJSQTVPKSYCB-HVHKCMLZDH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47990
is_a: CHEBI:59258

[Term]
id: CHEBI:58727
name: N,N-dihydroxy-L-phenylalaninate
synonym: "ON(O)[C@@H](Cc1ccccc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H10NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDBRDXGJPFCEFF-ADUHCUAVDZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47991
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H11N2O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNBGTYVVHKDDFM-ACQXFMTQDH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47992
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H11N2O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKJQZUQEYSGYFZ-YILOXVRZDE" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47993
is_a: CHEBI:59258

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/fC4H6NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-IUJFONHQCA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7N2O4/h7H,6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTPIFIMCFHNJOH-UCGBYOKBDL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18N3O7S/h12-14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIUSLWSYOYFRFR-SMVFQXOBDM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8NO4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-FGECFJNEDF" EXACT 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: "(2S)-2-azaniumylhexanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10NO4" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10NO4/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-YEZAHEBQDI" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H14N3O4/h10-11H,9H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMQMIOYQXNRROC-XIEDFVQYDC" EXACT 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" EXACT [ChEBI:]
synonym: "C9H6NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CC2=CC(=O)C(=O)C=C2N1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H6NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-NXRDAGKADY" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49109
is_a: CHEBI:33558

[Term]
id: CHEBI:13941
name: carbamate
def: "An amino-acid anion that has formula CH2NO2." []
synonym: "carbamic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "Karbamat" EXACT [ChEBI:]
synonym: "Carbamat" EXACT [ChEBI:]
synonym: "carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamate ion" EXACT [ChemIDplus:]
synonym: "CH2NO2" RELATED FORMULA [ChEBI:]
synonym: "NC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1/fCH2NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXDHJXZQYSOELW-GLLOPPQGCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:302-11-4 "CAS Registry Number"
xref: Beilstein:3903503 "Beilstein Registry Number"
xref: Gmelin:239604 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:28616
is_a: CHEBI:37022

[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" EXACT [ChEBI:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(CN)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/fC4H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-VGLFIPCICD" EXACT 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" EXACT [ChEBI:]
synonym: "(S)-beta-aminoisobutyrate" EXACT [ChEBI:]
synonym: "BETA-AMINO ISOBUTYRATE" EXACT [MSDchem:]
synonym: "(S)-3-amino-2-methylpropanoate" EXACT [UniProt:]
synonym: "L-3-Amino-isobutyrate" EXACT [KEGG COMPOUND:]
synonym: "(2S)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-3-Amino-isobutanoate" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Amino-isobutyrate" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Amino-isobutanoate" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Amino-2-methylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CN)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-IQNNMBCRDS" EXACT InChIKey [ChEBI:]
xref: MSDchem:BIB "MSDchem"
xref: KEGG COMPOUND:C03284 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:33094
is_a: CHEBI:49096
relationship: is_enantiomer_of CHEBI:49097

[Term]
id: CHEBI:49097
name: (R)-3-aminoisobutyrate
def: "A 3-aminoisobutyrate that has formula C4H8NO2." []
synonym: "(R)-beta-aminoisobutyrate" EXACT [ChEBI:]
synonym: "(2R)-3-amino-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CN)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p-1/t3-/m1/s1/fC4H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-ZOCRBCCGDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49096
relationship: is_enantiomer_of CHEBI:18188
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/p-1/fC3H4NO3/h4H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGJMROBVSBIBKP-MRDHCCMWCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49095
relationship: is_conjugate_base_of CHEBI:43991

[Term]
id: CHEBI:17318
name: N-(3,4-dichlorophenyl)malonamate
alt_id: CHEBI:12429
alt_id: CHEBI:7086
synonym: "3-[(3,4-dichlorophenyl)amino]-3-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3,4-dichlorophenyl)-malonamate" EXACT [UniProt:]
synonym: "N-(3,4-Dichlorophenyl)-malonamate" EXACT [KEGG COMPOUND:]
synonym: "C9H6Cl2NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H6Cl2NO3/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEFJREKVJYACNK-JKJIHXQTCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04205 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:49102
relationship: is_conjugate_base_of CHEBI:49101

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1/fC3H6N3O3/h5H,4H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEQOQFYJHRGZCD-MFRQEJPTCR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15569
is_a: CHEBI:37022

[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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([O-])=O)=C(Cl)C([H])=C(Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-SVVZBFEYCR" EXACT 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" EXACT [ChEBI:]
synonym: "C6H2Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C([H])=C(Cl)C([O-])=O)=C(Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/fC6H2Cl2O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-SVVZBFEYCS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6H2Cl3O4/h12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-ZEDZOVFBDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38427
relationship: is_tautomer_of CHEBI:36531

[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" EXACT [ChEBI:]
synonym: "C6Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C(Cl)=C(Cl)C(Cl)=C(Cl)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/p-2/fC6Cl4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-NWDYQXKVCT" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC6Cl4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-YGUMAJGADZ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0736 "UM-BBD compID"
is_a: CHEBI:38442
relationship: is_conjugate_base_of CHEBI:26887

[Term]
id: CHEBI:38716
name: carboxylic acid dianion
synonym: "carboxylic acid dianions" EXACT [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)c2cc3C(=O)C=C(N(CC)c13)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H15NO7/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQTOOFIXOKYGAN-LJZJEAESCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4829839 "Beilstein Registry Number"
is_a: CHEBI:38716
relationship: is_conjugate_base_of CHEBI:7492

[Term]
id: CHEBI:38717
name: carboxylic acid trianion
synonym: "carboxylic acid trianions" EXACT [ChEBI:]
synonym: "carboxylic acid trianion" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:50690
name: atorvastatin(1-)
alt_id: CHEBI:405971
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(-c3ccccc3)c(-c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H34FN2O5/h35H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUKUURHRXDUEBC-COJLTHORDK" EXACT 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@@]2(NC(=O)Cc1cccs1)C(=O)N3C(C([O-])=O)=C(COC(C)=O)CS[C@]23[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H15N2O6S2/h17H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIURVHNZVLADCM-KCUJGSRIDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4165215 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:124991
is_a: CHEBI:29067

[Term]
id: CHEBI:52440
name: cephalosporin carboxylic acid anion
synonym: "cephalosporincarboxylate" EXACT [ChEBI:]
synonym: "cephalosporin carboxylate" EXACT [ChEBI:]
synonym: "cephalosporin carboxylates" EXACT [ChEBI:]
synonym: "cephalosporin carboxylic acid anions" EXACT [ChEBI:]
is_a: CHEBI:29067

[Term]
id: CHEBI:52439
name: cefmetazole(1-)
def: "A cephalosporin carboxylic acid anion that has formula C15H16N7O5S3." []
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: "(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" EXACT [IUPAC:]
synonym: "C15H16N7O5S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H16N7O5S3/h17H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNBUBQHDYVFSQF-ZGQWNHLODE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5406422 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H16N6O8S3/h19H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYAIAHUQIPBDIP-BPXHVTIUDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8372103 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H17N6O5S2/h19H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLVCFLKTBJRLHI-GSWNHJGIDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4896877 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "3-[(carbamoyloxy)methyl]-7alpha-methoxy-7beta-[(2-thienylacetyl)amino]-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N3O7S2/h18H,17H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZOZEZRFJCJXNZ-ZKVYXPFODZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4045290 "Beilstein Registry Number"
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: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-2,3-didehydrocepham-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [IUPAC:]
synonym: "C14H13N8O4S3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H13N8O4S3/h16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLYYVTUWGNIJIB-WAXYOROUDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4241223 "Beilstein Registry Number"
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:]
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}-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H17N8O7S3/h21,23H,19H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAAUVRVFOQPIGI-FOZMMAOUDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:7066100 "Beilstein Registry Number"
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: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2,3-didehydrocepham-2-carboxylate" 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-carboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N3O5S/h18H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOEGTKLJZSQCCD-RJOXJQAODU" EXACT 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" EXACT [IUPAC:]
synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16N5O7S2/h19H,17H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPRBEKHLDVQUJE-VZODTKQLDV" EXACT InChIKey [ChEBI:]
xref: Gmelin:1794119 "Gmelin Registry Number"
xref: Beilstein:8174207 "Beilstein Registry Number"
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)-2,3-didehydrocepham-2-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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H21N6O7S2/h25H,23H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORFOPKXBNMVMKC-BIKHVZCNDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:6630563 "Beilstein Registry Number"
xref: Gmelin:1795652 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "7beta-{[(5R)-5-ammonio-5-carboxylatopentanoyl]amino}-3-methyl-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H18N3O6S/h15-16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNQIJOYQWYKBOW-LJGRJDBODC" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18229
is_a: CHEBI:52440

[Term]
id: CHEBI:59214
name: cefpiramide(1-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H23N8O7S2/h27-28,35H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWAUCHMQEXVFJR-AULLFCQYDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:59213

[Term]
id: CHEBI:59217
name: cephapirin(1-)
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H16N3O6S2/h19H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQLLWWBDSUHNEB-AKSFWMGODW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52440
relationship: is_conjugate_base_of CHEBI:554446

[Term]
id: CHEBI:52836
name: eosin YS(2-)
alt_id: CHEBI:606591
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H6Br4O5/h25h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZXGXVQWEUFULR-ZCIUZQBOCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1443944 "Beilstein Registry Number"
xref: Gmelin:350839 "Gmelin Registry Number"
is_a: CHEBI:37141
relationship: has_role CHEBI:51217
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: "C2H2NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/p-1/fC2H2NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVMUHOAONWHJBV-DQEYXMQQCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5422879 "Beilstein Registry Number"
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:53647

[Term]
id: CHEBI:55358
name: (R)-piperazine-2-carboxylate
def: "The anion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m1/s1/fC5H9N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-LAVKFWJYDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:55357
relationship: is_enantiomer_of CHEBI:55393

[Term]
id: CHEBI:55393
name: (S)-piperazine-2-carboxylate
synonym: "[O-]C(=O)[C@@H]1CNCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/p-1/t4-/m0/s1/fC5H9N2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-GHTSONGHDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:55392
relationship: is_enantiomer_of CHEBI:55358

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H17N2O6/h15H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAYGJFACOIKJCT-LNAAMLNGCM" EXACT InChIKey [ChEBI:]
xref: MSDchem:NPC "MSDchem"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H50N4O16/h47-48H/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWRSYSRVTYBWJV-LPVFRQGBDW" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H43N4O17/q-7" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJHZYYJBHKAUHS-GODCNUHUDK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H46N4O17/q-8" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUPXZNRNMLYOGK-BNCWYTKADO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H46N4O16/q-8" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOHWQLUTRKYCGZ-AGTOVZMZDF" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H58N6O12/h51H,46-47H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJMDOVLPFPOLFZ-DXECWBNTDO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H56N6O12.Co/h46-47H2;/q-6;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IADMSJRJSGLGJI-GDCKHNCGDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H43N4O16/h47H/q-7" EXACT InChI [ChEBI:]
synonym: "InChIKey=AILJETHLKULYHE-ZPJXEWFODQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H56N6O12.Co/h46-47H2;/q-6;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKLHEMWEQJCPPF-GDCKHNCGDQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H53N4O14/q-7" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGCZFSMEIXUSJY-OKLZMDPMDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28629
is_a: CHEBI:59140

[Term]
id: CHEBI:59227
name: mellitic acid hexaanion
synonym: "[O-]C(=O)c1c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c(C([O-])=O)c1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12O12/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDSWCNNOKPMOTP-GBABFYNICD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:29067
relationship: is_conjugate_base_of CHEBI:41089

[Term]
id: CHEBI:37191
name: silicon oxoanion
is_a: CHEBI:37190
is_a: CHEBI:35406

[Term]
id: CHEBI:29380
name: disilicate(6-)
def: "A silicon oxoanion that has formula O7Si2." []
synonym: "disilicate" EXACT [IUPAC:]
synonym: "[Si2O7](6-)" EXACT [IUPAC:]
synonym: "mu-oxido-bis(trioxidosilicate)(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disilikat" EXACT [ChEBI:]
synonym: "pyrosilicate" EXACT [ChEBI:]
synonym: "[O3SiOSiO3](6-)" EXACT [IUPAC:]
synonym: "O7Si2" RELATED FORMULA [ChEBI:]
synonym: "[O-][Si]([O-])([O-])O[Si]([O-])([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O7Si2/c1-8(2,3)7-9(4,5)6/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUDCBYUNCUYIDU-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:326578 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "catena-poly[dioxidosilicate-mu-oxido(2-)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "metasilicate" EXACT [IUPAC:]
synonym: "O10Si3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/q-8" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFQBWYTWHOTQFS-UHFFFAOYAS" EXACT 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: "SiO4(4-)" EXACT [IUPAC:]
synonym: "silicate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiO4](4-)" EXACT [IUPAC:]
synonym: "orthosilicate" EXACT [ChEBI:]
synonym: "tetraoxidosilicate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Orthosilikat" EXACT [ChEBI:]
synonym: "O4Si" RELATED FORMULA [ChEBI:]
synonym: "[O-][Si]([O-])([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O4Si/c1-5(2,3)4/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPQQTUXANYXVAA-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MolBase:1838 "MolBase"
xref: ChemIDplus:17181-37-2 "CAS Registry Number"
xref: Gmelin:2005 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "hydrogensilicate" EXACT [IUPAC:]
synonym: "hydroxidotrioxidosilicate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiO3(OH)](3-)" EXACT [IUPAC:]
synonym: "hydrogen orthosilicate" EXACT [ChEBI:]
synonym: "hydrogen silicate" EXACT [ChEBI:]
synonym: "H3O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si]([O-])([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO4Si/c1-5(2,3)4/h1H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXFLGHKCCDDCPJ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2006 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "H2SiO4(2-)" EXACT [IUPAC:]
synonym: "dihydrogensilicate" EXACT [IUPAC:]
synonym: "dihydroxidodioxidosilicate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen silicate" EXACT [ChEBI:]
synonym: "dihydrogen(tetraoxidosilicate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen orthosilicate" EXACT [ChEBI:]
synonym: "H2O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4Si/c1-5(2,3)4/h1-2H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEZYDDDHSRIKKZ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:2007 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "trihydrogen silicate" EXACT [ChEBI:]
synonym: "trihydrogen orthosilicate" EXACT [ChEBI:]
synonym: "trihydrogen(tetraoxidosilicate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydrogensilicate" EXACT [IUPAC:]
synonym: "trihydroxidooxidosilicate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiO(OH)3](-)" EXACT [IUPAC:]
synonym: "H3O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)(O)[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O4Si/c1-5(2,3)4/h1-3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPJHDISCEXZBKC-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:2008 "Gmelin Registry Number"
is_a: CHEBI:48123
relationship: is_conjugate_base_of CHEBI:26675
relationship: is_conjugate_acid_of CHEBI:48124

[Term]
id: CHEBI:33443
name: halogen oxoanion
synonym: "halogen oxoanion" EXACT [ChEBI:]
synonym: "halogen oxoanions" EXACT [ChEBI:]
is_a: CHEBI:35406
is_a: CHEBI:24471

[Term]
id: CHEBI:33437
name: chlorine oxoanion
synonym: "chlorine oxoanion" EXACT [ChEBI:]
synonym: "chlorine oxoanions" EXACT [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:404306
alt_id: CHEBI:13967
alt_id: CHEBI:49708
def: "A chlorine oxoanion that has formula ClO3." []
synonym: "ClO3(-)" EXACT [IUPAC:]
synonym: "chlorate" EXACT [UniProt:]
synonym: "trioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO3](-)" EXACT [ChEBI:]
synonym: "CHLORATE ION" EXACT [MSDchem:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClHO3/c2-1(3)4/h(H,2,3,4)/p-1/fClO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTEGARKTQYYJKE-CKEUFPDJCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14866-68-3 "CAS Registry Number"
xref: Gmelin:1491 "Gmelin Registry Number"
xref: MSDchem:LCO "MSDchem"
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](-)" EXACT [ChEBI:]
synonym: "dioxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2(-)" EXACT [IUPAC:]
synonym: "chlorite" EXACT [IUPAC:]
synonym: "chlorite" EXACT [UniProt:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClHO2/c2-1-3/h(H,2,3)/p-1/fClO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBWCMBCROVPCKQ-WCUBSAAYCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14998-27-7 "CAS Registry Number"
is_a: CHEBI:33437
relationship: is_conjugate_base_of CHEBI:29219

[Term]
id: CHEBI:49706
name: perchlorate
alt_id: CHEBI:49705
alt_id: CHEBI:404307
alt_id: CHEBI:29220
def: "A chlorine oxoanion that has formula ClO4." []
synonym: "PERCHLORATE ION" EXACT [MSDchem:]
synonym: "perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxochlorate(1-)" EXACT [IUPAC:]
synonym: "[ClO4](-)" EXACT [MolBase:]
synonym: "Chlorat(VII)" EXACT [ChEBI:]
synonym: "Perchlorat" EXACT [ChEBI:]
synonym: "ClO4(-)" EXACT [IUPAC:]
synonym: "tetraoxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxochlorate(VII)" EXACT [IUPAC:]
synonym: "ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl(=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fClO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLTRZXGMWDSKGL-RBGMUANVCN" EXACT InChIKey [ChEBI:]
xref: MSDchem:LCP "MSDchem"
xref: Gmelin:2136 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14797-73-0 "CAS Registry Number"
xref: MolBase:1883 "MolBase"
xref: ChemIDplus:14797-73-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "oxidochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO(-)" EXACT [IUPAC:]
synonym: "hypochlorite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO](-)" EXACT [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
synonym: "[O-]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQYVRQLZKVEZGA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:682 "Gmelin Registry Number"
xref: ChemIDplus:14380-61-1 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:33443
is_a: CHEBI:22928

[Term]
id: CHEBI:29223
name: bromate
alt_id: CHEBI:404326
def: "A bromine oxoanion that has formula BrO3." []
synonym: "BrO3(-)" EXACT [IUPAC:]
synonym: "bromate" EXACT [IUPAC:]
synonym: "[BrO3](-)" EXACT [ChEBI:]
synonym: "Bromat" RELATED [ChEBI:]
synonym: "trioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]Br(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO3/c2-1(3)4/h(H,2,3,4)/p-1/fBrO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXDBWCPKPHAZSM-AKQVVQGMCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15541-45-4 "CAS Registry Number"
xref: Gmelin:1888 "Gmelin Registry Number"
is_a: CHEBI:33444
relationship: is_conjugate_base_of CHEBI:49382

[Term]
id: CHEBI:22923
name: bromate salt
synonym: "bromate salt" EXACT [ChEBI:]
synonym: "bromates" EXACT [ChEBI:]
synonym: "Bromatsalze" EXACT [ChEBI:]
synonym: "Bromatsalz" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:49382
relationship: has_part CHEBI:29223

[Term]
id: CHEBI:29248
name: bromite
def: "A bromine oxoanion that has formula BrO2." []
synonym: "[BrO2](-)" EXACT [IUPAC:]
synonym: "bromite" EXACT [IUPAC:]
synonym: "dioxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]Br=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO2/c2-1-3/h(H,2,3)/p-1/fBrO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKSMCEUSSQTGBK-NALHOPLKCB" EXACT 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](-)" EXACT [IUPAC:]
synonym: "perbromate" EXACT [IUPAC:]
synonym: "tetraoxidobromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Br](=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fBrO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLYCMZGLHLKPPU-ZFYWBJFSCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:2253 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "[BrO](-)" EXACT [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
synonym: "[O-]Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGJLWPGRMCADHB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1040 "Gmelin Registry Number"
xref: ChemIDplus:14380-62-2 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:33443
is_a: CHEBI:24860

[Term]
id: CHEBI:29226
name: iodate
alt_id: CHEBI:404327
def: "An iodine oxoanion that has formula IO3." []
synonym: "iodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO3(-)" EXACT [IUPAC:]
synonym: "[IO3](-)" EXACT [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]I(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HIO3/c2-1(3)4/h(H,2,3,4)/p-1/fIO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICIWUVCWSCSTAQ-IOMSVYKACQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15454-31-6 "CAS Registry Number"
xref: Gmelin:1676 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "iodite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO2](-)" EXACT [ChEBI:]
synonym: "dioxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]I=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HIO2/c2-1-3/h(H,2,3)/p-1/fIO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRPSOCQMBCNWFR-FMWQUIRSCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:323177 "Gmelin Registry Number"
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
alt_id: CHEBI:404328
def: "An iodine oxoanion that has formula IO4." []
synonym: "PERIODATE" EXACT [MSDchem:]
synonym: "tetraoxoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxoiodate(VII)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO4(-)" EXACT [IUPAC:]
synonym: "periodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO4](-)" EXACT [MolBase:]
synonym: "tetraoxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]I(=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1/fIO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHIWWQKSHDUIBK-RHIFPCSFCE" EXACT InChIKey [ChEBI:]
xref: MSDchem:PEJ "MSDchem"
xref: Gmelin:2025 "Gmelin Registry Number"
xref: MolBase:1637 "MolBase"
xref: ChemIDplus:15056-35-6 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "pentaoxoiodate(3-)" EXACT [IUPAC:]
synonym: "[IO5](3-)" RELATED [ChEBI:]
synonym: "IO5(3-)" EXACT [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=1/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3/fIO5/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWXNPWCXBRAIOF-QSRKFCTPCQ" RELATED InChIKey [ChEBI:]
xref: MolBase:933 "MolBase"
xref: Gmelin:324254 "Gmelin Registry Number"
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=1/H3IO5/c2-1(3,4,5)6/h(H3,2,3,4,5,6)/p-3/fIO5/q-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWXNPWCXBRAIOF-QSRKFCTPCQ" RELATED InChIKey [ChEBI:]
xref: Gmelin:324253 "Gmelin Registry Number"
is_a: CHEBI:35769

[Term]
id: CHEBI:35775
name: orthoperiodate ion
synonym: "orthoperiodate anions" EXACT [ChEBI:]
synonym: "orthoperiodate" RELATED [ChEBI:]
synonym: "orthoperiodate ions" EXACT [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](-)" EXACT [IUPAC:]
synonym: "H4IO6(-)" EXACT [IUPAC:]
synonym: "tetrahydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4IO6" RELATED FORMULA [ChEBI:]
synonym: "OI(O)(O)(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-1/fH4IO6/h2-5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-BHRKADBRCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:240144 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "H3IO6(2-)" EXACT [IUPAC:]
synonym: "trihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3IO6" RELATED FORMULA [ChEBI:]
synonym: "OI(O)(O)([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-2/fH3IO6/h2-4H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-HJEYCOIGCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:141967 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "dihydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidotetraoxidoiodate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO4(OH)2](3-)" EXACT [IUPAC:]
synonym: "H2IO6" RELATED FORMULA [ChEBI:]
synonym: "OI(O)([O-])([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-3/fH2IO6/h2-3H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-BSINUQBCCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:324807 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "hydrogen orthoperiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO5(OH)](4-)" EXACT [IUPAC:]
synonym: "HIO6" RELATED FORMULA [ChEBI:]
synonym: "OI([O-])([O-])([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-4/fHIO6/h2H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-ZIAZYVRICL" EXACT InChIKey [ChEBI:]
xref: Gmelin:324809 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "IO6" RELATED FORMULA [ChEBI:]
synonym: "[O-]I([O-])([O-])([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/p-5/fIO6/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-RVESSHOXCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:260407 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "nonaoxidodiiodate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tri-mu-oxido-bis(trioxidoiodate)(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "I2O9(4-)" EXACT [IUPAC:]
synonym: "I2O9" RELATED FORMULA [ChEBI:]
synonym: "[O-]I12([O-])(=O)OI([O-])([O-])(=O)(O1)O2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fI2O9/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVYSMQOJSHVIJL-WIWKAFLMCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:328157 "Gmelin Registry Number"
is_a: CHEBI:33445

[Term]
id: CHEBI:29232
name: hypoiodite
def: "An iodine oxoanion that has formula IO." []
synonym: "Hypoiodit" EXACT [ChEBI:]
synonym: "hypoiodite" EXACT [IUPAC:]
synonym: "[IO](-)" EXACT [IUPAC:]
synonym: "oxidoiodate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "[O-]I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAUNBWYUJICUKP-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:25234 "Gmelin Registry Number"
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" EXACT [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(-)" EXACT [ChEBI:]
synonym: "dioxidofluorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FO2](-)" EXACT [ChEBI:]
synonym: "FO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][F+][O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FO2/c2-1-3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIFGGXCWBKFDEW-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1146747 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "fluoridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypofluorite" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO anion" EXACT [NIST Chemistry WebBook:]
synonym: "FO" RELATED FORMULA [ChEBI:]
synonym: "[O-]F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FO/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMUWIFNDNXXSQA-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:536 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35406
is_a: CHEBI:33302

[Term]
id: CHEBI:33458
name: nitrogen oxoanion
synonym: "oxoanions of nitrogen" EXACT [ChEBI:]
synonym: "nitrogen oxoanion" EXACT [ChEBI:]
synonym: "nitrogen oxoanions" EXACT [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
alt_id: CHEBI:407956
def: "A nitrogen oxoanion that has formula NO2." []
synonym: "NO2(-)" EXACT [IUPAC:]
synonym: "nitrite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO2](-)" EXACT [IUPAC:]
synonym: "nitrite anion" EXACT [ChemIDplus:]
synonym: "dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitrit" EXACT [ChEBI:]
synonym: "dioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrous acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "dioxonitrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrite(1-)" EXACT [ChemIDplus:]
synonym: "Nitrite" EXACT [KEGG COMPOUND:]
synonym: "nitrite" EXACT [UniProt:]
synonym: "NITRITE ION" EXACT [MSDchem:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNO2/c2-1-3/h(H,2,3)/p-1/fNO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOVCWXUNBOPUCH-WGUZLGQDCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:977 "Gmelin Registry Number"
xref: ChemIDplus:14797-65-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:14797-65-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00088 "KEGG COMPOUND"
xref: MSDchem:NO2 "MSDchem"
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:25567

[Term]
id: CHEBI:46648
name: nitrite salt
is_a: CHEBI:25549
relationship: has_part CHEBI:16301

[Term]
id: CHEBI:17632
name: nitrate
alt_id: CHEBI:44487
alt_id: CHEBI:411381
alt_id: CHEBI:14654
def: "A nitrogen oxoanion that has formula NO3." []
synonym: "NO3-" EXACT [UniProt:]
synonym: "[NO3](-)" EXACT [IUPAC:]
synonym: "nitrate(1-)" EXACT [ChemIDplus:]
synonym: "nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO3(-)" EXACT [IUPAC:]
synonym: "trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxonitrate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NITRATE ION" EXACT [MSDchem:]
synonym: "nitrate" EXACT [UniProt:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO3/c2-1(3)4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHNBFGGVMKEFGY-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1574 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14797-55-8 "CAS Registry Number"
xref: ChemIDplus:14797-55-8 "CAS Registry Number"
xref: Beilstein:3587575 "Beilstein Registry Number"
xref: MSDchem:NO3 "MSDchem"
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:48107

[Term]
id: CHEBI:29270
name: peroxynitrate
def: "A nitrogen oxoanion that has formula NO4." []
synonym: "peroxynitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO2(OO)](-)" EXACT [IUPAC:]
synonym: "dioxidoperoxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azoperoxoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO4](-)" EXACT [IUPAC:]
synonym: "NO4" RELATED FORMULA [ChEBI:]
synonym: "[O-]ON(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNO4/c2-1(3)5-4/h4H/p-1/fNO4/h4h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUZZMWZGAZGXSF-PBRQSVMTCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:29271

[Term]
id: CHEBI:25941
name: peroxynitrite
def: "A nitrogen oxoanion that has formula NO3." []
synonym: "[NO(OO)](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNO3/c2-1-4-3/h3H/p-1/fNO3/h3h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMFNMSMUKZHDEY-JZASYTJQCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:674445 "Gmelin Registry Number"
xref: ChemIDplus:19059-14-4 "CAS Registry Number"
is_a: CHEBI:26523
is_a: CHEBI:33458
relationship: is_conjugate_base_of CHEBI:25942

[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](-)" EXACT [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](-)" EXACT [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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-1/fHN2O2/h3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFMHSPWHNQRFNR-KESVOXTICS" EXACT InChIKey [ChEBI:]
xref: Gmelin:322954 "Gmelin Registry Number"
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:5838
alt_id: CHEBI:14427
def: "A nitrogen oxoanion that has formula N2O2." []
synonym: "bis(oxidonitrate)(N--N)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[N2O2](2-)" EXACT [IUPAC:]
synonym: "[ON=NO](2-)" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "hyponitrite" RELATED [UniProt:]
synonym: "N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]N=N[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/p-2/fN2O2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFMHSPWHNQRFNR-APXSLMLTCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:130273 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01818 "KEGG COMPOUND"
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](-)" EXACT [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2NO/c1-2/h1H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXKINMCYCKHYFR-UHFFFAOYAR" EXACT 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" EXACT [ChemIDplus:]
synonym: "aci-Nitroethane ion(1-)" EXACT [ChemIDplus:]
synonym: "Ethanenitronate" EXACT [ChemIDplus:]
synonym: "Nitroethane aci-anion" EXACT [ChemIDplus:]
synonym: "[ethylidene(oxido)-lambda(5)-azanyl]oxidanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
synonym: "CC=[N+]([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YERBBVNYIKLXDM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:19577534 "PubMed citation"
xref: ChemIDplus:25590-58-3 "CAS Registry Number"
is_a: CHEBI:33458

[Term]
id: CHEBI:33461
name: phosphorus oxoanion
synonym: "phosphorus oxoanions" EXACT [ChEBI:]
synonym: "phosphorus oxoanion" EXACT [ChEBI:]
synonym: "oxoanions of phosphorus" EXACT [ChEBI:]
is_a: CHEBI:33459
is_a: CHEBI:26082

[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](-)" EXACT [IUPAC:]
synonym: "PH2O2(-)" EXACT [IUPAC:]
synonym: "dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O2P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O2P/c1-3-2/h3H2,(H,1,2)/p-1/fH2O2P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACVYVLVWPXVTIT-ZDDMACGKCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:1070 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "hydridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PHO3](2-)" EXACT [IUPAC:]
synonym: "phosphonate" RELATED [IUPAC:]
synonym: "Phosphonate" EXACT [KEGG COMPOUND:]
synonym: "phosphonate" RELATED [UniProt:]
synonym: "PHOSPHONATE" EXACT [MSDchem:]
synonym: "HO3P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2/fHO3P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABLZXFCXXLZCGV-NRKFKRJNCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1618 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06701 "KEGG COMPOUND"
xref: MSDchem:2PO "MSDchem"
is_a: CHEBI:33461
relationship: is_conjugate_base_of CHEBI:33462

[Term]
id: CHEBI:30931
name: phosphonato group
synonym: "-P(O)(O(-))2" EXACT [IUPAC:]
synonym: "dioxidooxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphonato" EXACT IUPAC_NAME [IUPAC:]
synonym: "((-)O)2P(O)-" EXACT [IUPAC:]
synonym: "-PO3(2-)" EXACT [ChEBI:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16215
relationship: is_substituent_group_from CHEBI:43474
is_a: CHEBI:24433

[Term]
id: CHEBI:30989
name: 1-aminocyclopropylphosphonate(2-)
synonym: "NC1(CC1)P([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-2/fC3H6NO3P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKCJTSHOKDLADL-LUNPBFOICF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16215
relationship: is_conjugate_base_of CHEBI:44158

[Term]
id: CHEBI:33462
name: phosphonate(1-)
def: "A phosphorus oxoanion that has formula H2O3P." []
synonym: "[PHO2(OH)](-)" EXACT [IUPAC:]
synonym: "hydrogenphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridohydroxidodioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen phosphonate" EXACT [IUPAC:]
synonym: "H2O3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([H])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1/fH2O3P/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABLZXFCXXLZCGV-UAARKIRCCZ" EXACT 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:30988
alt_id: CHEBI:44157
synonym: "NC1(CC1)P(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1/fC3H7NO3P/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKCJTSHOKDLADL-ZFNSGGLQCY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:33462
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-)" EXACT [IUPAC:]
synonym: "[O2P(H)OP(H)(O)2](2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-2/fH2O5P2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQRLCLUYWUNEEH-QUQVTYOLCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:184739 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "catena-triphosphate" EXACT [IUPAC:]
synonym: "triphosphate" RELATED [UniProt:]
synonym: "Triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Tripolyphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inorganic triphosphate" EXACT [KEGG COMPOUND:]
synonym: "O10P3" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fO10P3/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-UZJDXECHCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:4290 "Gmelin Registry Number"
xref: ChemIDplus:14127-68-5 "CAS Registry Number"
xref: Gmelin:28089 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00536 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03279 "KEGG COMPOUND"
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(-)" EXACT [IUPAC:]
synonym: "hydrogen diphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(OH)P(H)(O)OP(H)(O)2](-)" EXACT [ChEBI:]
synonym: "H3O5P2" RELATED FORMULA [ChEBI:]
synonym: "[H]P(O)(=O)OP([H])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/p-1/fH3O5P2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQRLCLUYWUNEEH-DOZGUMBTCJ" EXACT 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" EXACT [ChEBI:]
synonym: "phosphate" RELATED [ChEBI:]
synonym: "phosphate ions" EXACT [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:18367
name: phosphate(3-)
alt_id: CHEBI:14791
alt_id: CHEBI:7793
alt_id: CHEBI:45024
alt_id: CHEBI:165395
def: "A phosphate ion that has formula O4P." []
synonym: "PO4(3-)" EXACT [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-)" EXACT [IUPAC:]
synonym: "phosphate" RELATED [UniProt:]
synonym: "Orthophosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphate" EXACT [KEGG COMPOUND:]
synonym: "PHOSPHATE ION" EXACT [MSDchem:]
synonym: "O4P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3/fO4P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-YSFZSANRCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3903772 "Beilstein Registry Number"
xref: ChEBI:PO4 "MSDchem"
xref: ChemIDplus:14265-44-2 "CAS Registry Number"
xref: Gmelin:1997 "Gmelin Registry Number"
xref: KEGG COMPOUND:14265-44-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00009 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:43474
is_a: CHEBI:35780

[Term]
id: CHEBI:43474
name: hydrogenphosphate
alt_id: CHEBI:29139
alt_id: CHEBI:243379
alt_id: CHEBI:43470
def: "A phosphate ion that has formula HO4P." []
synonym: "[P(OH)O3](2-)" EXACT [MolBase:]
synonym: "hydrogen phosphate" EXACT [ChEBI:]
synonym: "HYDROGENPHOSPHATE ION" EXACT [MSDchem:]
synonym: "[PO3(OH)](2-)" EXACT [IUPAC:]
synonym: "HPO4(2-)" EXACT [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: "INORGANIC PHOSPHATE GROUP" EXACT [MSDchem:]
synonym: "HO4P" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2/fHO4P/h1H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-CCWBEWRDCN" EXACT InChIKey [ChEBI:]
xref: MolBase:1628 "MolBase"
xref: Gmelin:1998 "Gmelin Registry Number"
xref: MSDchem:PI "MSDchem"
xref: MSDchem:IPS "MSDchem"
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: "H2PO4(-)" EXACT [IUPAC:]
synonym: "dihydrogen(tetraoxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO2(OH)2](-)" EXACT [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" EXACT [MSDchem:]
synonym: "H2O4P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1/fH2O4P/h1-2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-AYLILWAWCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1999 "Gmelin Registry Number"
xref: MSDchem:2HP "MSDchem"
relationship: is_conjugate_acid_of CHEBI:43474
relationship: is_conjugate_base_of CHEBI:26078
is_a: CHEBI:35780

[Term]
id: CHEBI:29925
name: hydroxidotrioxidophosphate(.1-)
def: "A phosphate ion that has formula HO4P." []
synonym: "HOPO3(.-)" EXACT [IUPAC:]
synonym: "[PO3(OH)](.-)" EXACT [IUPAC:]
synonym: "hydroxidotrioxidophosphate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-1/fHO4P/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPENSXCWDDOFJI-BYQDKNIMCI" EXACT 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-)" EXACT [IUPAC:]
synonym: "[PO4](.2-)" EXACT [ChEBI:]
synonym: "O4P" RELATED FORMULA [ChEBI:]
synonym: "[O]P([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/p-2/fO4P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPENSXCWDDOFJI-CJRQXFAJCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:558515 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "diphosphate" RELATED [UniProt:]
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(-)" EXACT [IUPAC:]
synonym: "trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O7P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-1/fH3O7P2/h1-2,4H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-DEHWDXATCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:185086 "Gmelin Registry Number"
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-" EXACT [MSDchem:]
synonym: "H2P2O7(2-)" EXACT [IUPAC:]
synonym: "dihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O7P2" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2/fH2O7P2/h1,4H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-LQAMCFLPCR" EXACT InChIKey [ChEBI:]
xref: MSDchem:POP "MSDchem"
xref: Gmelin:185085 "Gmelin Registry Number"
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-)
alt_id: CHEBI:243516
def: "A diphosphate ion that has formula HO7P2." []
synonym: "HP2O7(3-)" EXACT [IUPAC:]
synonym: "hydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO7P2" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3/fHO7P2/h1H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-DWIVHKPXCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:185088 "Beilstein Registry Number"
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
alt_id: CHEBI:528795
def: "A diphosphate ion that has formula O7P2." []
synonym: "pyrophosphate ion" EXACT [ChemIDplus:]
synonym: "[O3POPO3](4-)" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "P2O7(4-)" EXACT [IUPAC:]
synonym: "Diphosphat" EXACT [ChEBI:]
synonym: "Pyrophosphat" EXACT [ChEBI:]
synonym: "Pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "DIPHOSPHATE" EXACT [MSDchem:]
synonym: "O7P2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO7P2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-QZFAXEOVCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00013 "KEGG COMPOUND"
xref: ChemIDplus:14000-31-8 "CAS Registry Number"
xref: Gmelin:26938 "Gmelin Registry Number"
xref: MSDchem:DPO "MSDchem"
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:45060
alt_id: CHEBI:29197
def: "A phosphite ion that has formula O3P." []
synonym: "PHOSPHITE ION" EXACT [MSDchem:]
synonym: "trioxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO3](3-)" EXACT [IUPAC:]
synonym: "trioxophosphate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphit" EXACT [ChEBI:]
synonym: "trioxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PO3(3-)" EXACT [IUPAC:]
synonym: "phosphite" EXACT [IUPAC:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O3P/c1-4(2)3/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQSJGOWTSHOLKH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MSDchem:PO3 "MSDchem"
xref: Gmelin:68617 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "dihydrogen phosphite" EXACT [ChEBI:]
synonym: "dihydrogen(trioxidophosphate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO(OH)2] (-)" EXACT [IUPAC:]
synonym: "dihydroxidooxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3P/c1-4(2)3/h1-2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLBIZNCSZLTDPW-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:558293 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO3](.2-)" EXACT [ChEBI:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
synonym: "[O]P([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O3P/c1-4(2)3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVQGZXCFEVOXIZ-UHFFFAOYAW" EXACT 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" EXACT [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-)" EXACT [IUPAC:]
synonym: "HPO3(2-)" EXACT [IUPAC:]
synonym: "HO3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3P/c1-4(2)3/h1H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBHRVZIGDIUCJB-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:323302 "Gmelin Registry Number"
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)](.-)" EXACT [IUPAC:]
synonym: "HOPO2(.-)" EXACT [IUPAC:]
synonym: "HO3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3P/c1-4(2)3/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWXVWTQBRAAURA-UHFFFAOYAB" EXACT 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](-)" EXACT [ChEBI:]
synonym: "PO3(-)" EXACT [IUPAC:]
synonym: "O3P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3P/c1-4(2)3/h(H,1,2,3)/p-1/fO3P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEZVMMHDMIWARA-GULKKZPSCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:81832 "Gmelin Registry Number"
is_a: CHEBI:33461

[Term]
id: CHEBI:29926
name: hydroxidooxidophosphate(.1-)
def: "A phosphorus oxoanion that has formula HO2P." []
synonym: "HOPO(.-)" EXACT [IUPAC:]
synonym: "hydroxidooxidophosphate(.1-)" EXACT [ChEBI:]
synonym: "[PO(OH)](.-)" EXACT [IUPAC:]
synonym: "HO2P" RELATED FORMULA [ChEBI:]
synonym: "O[P][O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2P/c1-3-2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHBPWUCJNTURSK-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:2220649 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "PO2(-)" EXACT [IUPAC:]
synonym: "dioxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus oxide anion" EXACT [NIST Chemistry WebBook:]
synonym: "[PO2](-)" EXACT [ChEBI:]
synonym: "O2P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2P/c1-3-2/h(H,1,2)/p-1/fO2P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQZXNSPRSGFJLY-MCURCQAJCJ" EXACT InChIKey [ChEBI:]
xref: MSDchem:PO2 "MSDchem"
xref: NIST Chemistry WebBook:20499-58-5 "CAS Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "[PO2(OH)(OO)](.-)" EXACT [IUPAC:]
synonym: "HO5P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O-])(=O)O[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-1/fHO5P/h2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIZYCSWYKJZWGJ-CYYFSIHACH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1241923 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "(dioxido)trioxidophosphate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PO5(.2-)" EXACT [IUPAC:]
synonym: "O5P" RELATED FORMULA [ChEBI:]
synonym: "[O]OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5P/c1-5-6(2,3)4/h(H2,2,3,4)/p-2/fO5P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIZYCSWYKJZWGJ-LGFPKWQTCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1242420 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[P2O8](4-)" EXACT [IUPAC:]
synonym: "peroxydiphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O8P2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OOP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-4/fO8P2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUGJFLYPGQISPX-VPACQTLQCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33461

[Term]
id: CHEBI:16144
name: selenophosphate
alt_id: CHEBI:9101
alt_id: CHEBI:15078
def: "A phosphorus oxoanion that has formula O3PSe." []
synonym: "[PO3Se](3-)" EXACT [IUPAC:]
synonym: "trioxidoselenidophosphate(3-)" EXACT [IUPAC:]
synonym: "Selenophosphate" EXACT [KEGG COMPOUND:]
synonym: "selenophosphate" EXACT [UniProt:]
synonym: "O3PSe" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])([O-])=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-3/fO3PSe/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRPHGDYSKGJTKZ-MWYYNWOCCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05172 "KEGG COMPOUND"
is_a: CHEBI:33461

[Term]
id: CHEBI:15266
name: triphosphate ion
synonym: "triphosphate ions" EXACT [ChEBI:]
synonym: "Triphosphat" EXACT [ChEBI:]
synonym: "triphosphate" RELATED [UniProt:]
is_a: CHEBI:33461

[Term]
id: CHEBI:48313
name: triphosphate(1-)
def: "A triphosphate ion that has formula H4O10P3." []
synonym: "H4P3O10(-)" EXACT [IUPAC:]
synonym: "tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O10P3" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OP(O)(=O)OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fH4O10P3/h1-2,4,7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-LJRLFAQDCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:2467334 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O10P3" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP(O)(=O)OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fH3O10P3/h1,4,7H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-MOLBJOLECV" EXACT InChIKey [ChEBI:]
xref: Gmelin:1007259 "Gmelin Registry Number"
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: "dihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2P3O10(3-)" EXACT [IUPAC:]
synonym: "H2O10P3" RELATED FORMULA [ChEBI:]
synonym: "OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fH2O10P3/h1,4H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-DSGAYIHGCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:330457 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "HO10P3" RELATED FORMULA [ChEBI:]
synonym: "OP(=O)(OP([O-])([O-])=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fHO10P3/h7H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-HWJYRITKCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:365536 "Gmelin Registry Number"
is_a: CHEBI:15266
relationship: is_conjugate_acid_of CHEBI:18036
relationship: is_conjugate_base_of CHEBI:48315

[Term]
id: CHEBI:33125
name: oxidophosphate(1-)
def: "A phosphorus oxoanion that has formula OP." []
synonym: "oxidophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PO(-)" EXACT [IUPAC:]
synonym: "OP" RELATED FORMULA [ChEBI:]
synonym: "O=[P-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/OP/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFBRJKRKUUTKHL-UHFFFAOYAB" EXACT 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-)" EXACT [IUPAC:]
synonym: "trioxidoperoxidophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PO3(OO)](3-)" EXACT [IUPAC:]
synonym: "phosphoroperoxoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O5P" RELATED FORMULA [ChEBI:]
synonym: "[O-]OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/p-3/fO5P/h1h/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPNNOLHYOHFJKL-HKQKJXGVCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:164368 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2/fHO3PSe/h1H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRPHGDYSKGJTKZ-DSIUSCIJCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:324118 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:29269
is_a: CHEBI:33461

[Term]
id: CHEBI:35776
name: arsenic oxoanion
synonym: "arsenic oxoanion" EXACT [ChEBI:]
synonym: "oxoanions of arsenic" EXACT [ChEBI:]
synonym: "arsenic oxoanions" EXACT [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(-)" EXACT [IUPAC:]
synonym: "[AsH2O](-)" EXACT [ChEBI:]
synonym: "H2AsO" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH2O/c1-2/h1H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNYIGSRRUOMGQG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35776
relationship: is_conjugate_base_of CHEBI:29844

[Term]
id: CHEBI:22629
name: arsenate ion
synonym: "arsenate ions" EXACT [ChEBI:]
synonym: "arsenate" RELATED [ChEBI:]
synonym: "arsenate anions" EXACT [ChEBI:]
is_a: CHEBI:35776

[Term]
id: CHEBI:29125
name: arsenate(3-)
alt_id: CHEBI:2844
alt_id: CHEBI:13856
def: "An arsenate ion that has formula AsO4." []
synonym: "ARSENATE" EXACT [MSDchem:]
synonym: "arsenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsO4(3-)" EXACT [IUPAC:]
synonym: "tetraoxoarsenate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsO4](3-)" EXACT [IUPAC:]
synonym: "tetraoxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arsenate ion" EXACT [KEGG COMPOUND:]
synonym: "Arsenate" EXACT [KEGG COMPOUND:]
synonym: "tetraoxidoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenate" RELATED [UniProt:]
synonym: "AsO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][As]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-3/fAsO4/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-ZZDKPDQECZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15584-04-0 "CAS Registry Number"
xref: MSDchem:ART "MSDchem"
xref: Gmelin:2291 "Gmelin Registry Number"
xref: UM-BBD:c0540 "UM-BBD compID"
xref: KEGG COMPOUND:15584-04-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11215 "KEGG COMPOUND"
is_a: CHEBI:22629
relationship: is_conjugate_base_of CHEBI:48597

[Term]
id: CHEBI:48597
name: arsenate(2-)
def: "An arsenate ion that has formula AsHO4." []
synonym: "HAsO4(2-)" EXACT [IUPAC:]
synonym: "[AsO3(OH)](2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2/fAsHO4/h2H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-ZBNSPISCCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:2292 "Gmelin Registry Number"
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)-" EXACT [IUPAC:]
synonym: "AsO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:48597

[Term]
id: CHEBI:48600
name: arsenate(1-)
def: "An arsenate ion that has formula AsH2O4." []
synonym: "dihydrogen arsenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsO4(-)" EXACT [IUPAC:]
synonym: "[AsO2(OH)2](-)" EXACT [IUPAC:]
synonym: "AsH2O4" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-1/fAsH2O4/h2-3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-ZKHDZVIJCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:2293 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "arsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsO3" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/p-2/fAsHO3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUSBFZWLPXDYIC-FQARUWAXCI" EXACT 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)](-)" EXACT [IUPAC:]
synonym: "AsH2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][As](O)[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH2O2/c2-1-3/h1-2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGFRDTAHDQVRFS-UHFFFAOYAD" EXACT 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-)" EXACT [IUPAC:]
synonym: "AsHO2" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsHO2/c2-1-3/h1H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPBCULOORJNCSW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35776
relationship: is_conjugate_base_of CHEBI:33410

[Term]
id: CHEBI:14597
name: methylarsonite
synonym: "methylarsonite" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylarsonite" EXACT [UniProt:]
synonym: "[As(CH3)O2](2-)" EXACT [ChEBI:]
synonym: "CH3AsO2" RELATED FORMULA [ChEBI:]
synonym: "C[As]([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3AsO2/c1-2(3)4/h1H3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMPSDEOAXJHSLH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29753
relationship: is_conjugate_base_of CHEBI:17826

[Term]
id: CHEBI:22633
name: arsenite ion
synonym: "arsenite ions" EXACT [ChEBI:]
synonym: "arsenite anions" EXACT [ChEBI:]
is_a: CHEBI:35776

[Term]
id: CHEBI:29866
name: arsenite(3-)
alt_id: CHEBI:13857
alt_id: CHEBI:2846
def: "An arsenite ion that has formula AsO3." []
synonym: "ARSENITE" EXACT [MSDchem:]
synonym: "AsO3(3-)" EXACT [IUPAC:]
synonym: "[AsO3](3-)" EXACT [IUPAC:]
synonym: "arsenite" RELATED [UniProt:]
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" EXACT [KEGG COMPOUND:]
synonym: "AsO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][As]([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsO3/c2-1(3)4/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWTFKEBRIAXSMO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: MSDchem:AST "MSDchem"
xref: Gmelin:25868 "Gmelin Registry Number"
xref: ChemIDplus:15502-74-6 "CAS Registry Number"
xref: KEGG COMPOUND:15502-74-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06697 "KEGG COMPOUND"
is_a: CHEBI:22633
relationship: is_conjugate_base_of CHEBI:29243

[Term]
id: CHEBI:29243
name: arsenite(2-)
def: "An arsenite ion that has formula AsHO3." []
synonym: "hydroxidodioxidoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsO2(OH)](2-)" EXACT [IUPAC:]
synonym: "hydrogen arsenite" EXACT [IUPAC:]
synonym: "HAsO3(2-)" EXACT [ChEBI:]
synonym: "AsHO3" RELATED FORMULA [ChEBI:]
synonym: "O[As]([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsHO3/c2-1(3)4/h2H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJFGWSIMCQVVJS-UHFFFAOYAD" EXACT 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 that has formula AsH2O3." []
synonym: "dihydrogen arsenite" EXACT [IUPAC:]
synonym: "H2AsO3(-)" EXACT [ChEBI:]
synonym: "[AsO(OH)2](-)" EXACT [IUPAC:]
synonym: "dihydroxidooxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2O3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH2O3/c2-1(3)4/h2-3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQLMHYSWFMLWBS-UHFFFAOYAM" EXACT 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(-)" EXACT [IUPAC:]
synonym: "dihydridodioxidoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsinate" EXACT [IUPAC:]
synonym: "[AsH2(O)2](-)" EXACT [ChEBI:]
synonym: "AsH2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O2/c2-1-3/h1H2,(H,2,3)/p-1/fAsH2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJWWIRSVNSXUAC-YBGKDLFWCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35776
relationship: is_conjugate_base_of CHEBI:29840

[Term]
id: CHEBI:16223
name: dimethylarsinate
alt_id: CHEBI:23807
alt_id: CHEBI:4619
alt_id: CHEBI:14171
alt_id: CHEBI:48763
def: "A dimethylarsinous acid that has formula C2H6AsO2." []
synonym: "Kakodylat" EXACT [ChEBI:]
synonym: "dimethylarsinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[As(CH3)2O2](-)" EXACT [ChEBI:]
synonym: "Me2AsO2(-)" EXACT [ChEBI:]
synonym: "Dimethylarsinate" EXACT [KEGG COMPOUND:]
synonym: "dimethylarsinate" EXACT [UniProt:]
synonym: "CACODYLATE ION" EXACT [MSDchem:]
synonym: "C2H6AsO2" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1/fC2H6AsO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGGXGZAMXPVRFZ-XWSQCFIRCQ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0753 "UM-BBD compID"
xref: KEGG COMPOUND:C07308 "KEGG COMPOUND"
xref: MSDchem:CAC "MSDchem"
relationship: has_functional_parent CHEBI:29846
relationship: is_conjugate_base_of CHEBI:48765
is_a: CHEBI:23808

[Term]
id: CHEBI:36921
name: antimony oxoanion
synonym: "oxoanions of antimony" EXACT [ChEBI:]
synonym: "antimony oxoanion" EXACT [ChEBI:]
synonym: "antimony oxoanions" EXACT [ChEBI:]
is_a: CHEBI:33459
is_a: CHEBI:50007

[Term]
id: CHEBI:30295
name: antimonate(3-)
def: "An antimony oxoanion that has formula O4Sb." []
synonym: "[SbO4](3-)" EXACT [IUPAC:]
synonym: "tetraoxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbO4(3-)" EXACT [IUPAC:]
synonym: "antimonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4Sb" RELATED FORMULA [ChEBI:]
synonym: "[O-][Sb]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4O.Sb/q;3*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBGMCBHGBSZGGM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:25932 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "trioxidoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "antimonite" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoantimonate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbO3(3-)" EXACT [IUPAC:]
synonym: "trioxoantimonate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3Sb" RELATED FORMULA [ChEBI:]
synonym: "[O-][Sb]([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3O.Sb/q3*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXYAODGLKNBUTA-UHFFFAOYAQ" EXACT 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-)" EXACT [IUPAC:]
synonym: "HSbO4(2-)" EXACT [IUPAC:]
synonym: "HO4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O.3O.Sb/h1H2;;;;/q;;2*-1;+1/p-1/fHO.3O.Sb/h1h;;;;/q-1;;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYAGSZIYMKBMMC-AJYPFKAVCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:323700 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "[SbO2(OH)2](-)" EXACT [IUPAC:]
synonym: "dihydrogen antimonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([O-])(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2H2O.2O.Sb/h2*1H2;;;/q;;;-1;+2/p-2/f2HO.2O.Sb/h2*1h;;;/q2*-1;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCPLSHWCQUYGTN-SDOKFMGACL" EXACT InChIKey [ChEBI:]
xref: Gmelin:323701 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "chalcogen oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33304
is_a: CHEBI:35406

[Term]
id: CHEBI:33482
name: sulfur oxoanion
synonym: "oxoanions of sulfur" EXACT [ChEBI:]
synonym: "sulfur oxoanions" EXACT [ChEBI:]
synonym: "sulfur oxoanion" EXACT [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:33485

[Term]
id: CHEBI:15987
name: trithionate(2-)
alt_id: CHEBI:27152
alt_id: CHEBI:11095
alt_id: CHEBI:9749
alt_id: CHEBI:15267
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: "Trithionat" EXACT [ChEBI:]
synonym: "(O(3)S.S.SO(3))(2-)" EXACT [UniProt:]
synonym: "[S3O6](2-)" EXACT [IUPAC:]
synonym: "[O3SSSO3](2-)" EXACT [IUPAC:]
synonym: "(O3S.S.SO3)2-" EXACT [KEGG COMPOUND:]
synonym: "Trithionate" EXACT [KEGG COMPOUND:]
synonym: "O6S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-]S(=O)(=O)SS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRURGYOKPVLRHQ-LQOYLPRPCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15579-17-6 "CAS Registry Number"
xref: Gmelin:142337 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01861 "KEGG COMPOUND"
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](-)" EXACT [ChEBI:]
synonym: "hydrogen trithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O3SSS(O)2(OH)](-)" EXACT [ChEBI:]
synonym: "HO6S3" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)SS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S3/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRURGYOKPVLRHQ-HSWOLOTOCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1746128 "Gmelin Registry Number"
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:404277
alt_id: CHEBI:15135
def: "A sulfur oxide that has formula O4S." []
synonym: "[SO4](2-)" EXACT [IUPAC:]
synonym: "sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO4(2-)" EXACT [IUPAC:]
synonym: "sulphate" EXACT [ChEBI:]
synonym: "tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphate ion" EXACT [ChEBI:]
synonym: "tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfate" EXACT [KEGG COMPOUND:]
synonym: "SULFATE ION" EXACT [MSDchem:]
synonym: "sulfate" EXACT [UniProt:]
synonym: "O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAOWNCQODCNURD-RUKIOYKXCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14808-79-8 "CAS Registry Number"
xref: Beilstein:3648446 "Beilstein Registry Number"
xref: Gmelin:2120 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00059 "KEGG COMPOUND"
xref: MSDchem:SO4 "MSDchem"
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:45696
is_a: CHEBI:48154

[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" EXACT [ChEBI:]
synonym: "[O-]S(=O)(=O)O[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:25696
relationship: has_functional_parent CHEBI:16189
relationship: is_conjugate_base_of CHEBI:25704

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H25O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOTZDAYCYVMXPC-WYTKUMBICB" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0563 "UM-BBD compID"
xref: Gmelin:336103 "Gmelin Registry Number"
xref: Beilstein:1820003 "Beilstein Registry Number"
relationship: has_role CHEBI:35703
relationship: is_conjugate_base_of CHEBI:45599
is_a: CHEBI:58958

[Term]
id: CHEBI:8984
name: sodium dodecyl sulfate
alt_id: CHEBI:130211
def: "An alkyl sulfate that has formula C12H25NaO4S." []
synonym: "sodium lauryl sulphate" EXACT [ChemIDplus:]
synonym: "sodium dodecyl sulphate" EXACT [ChemIDplus:]
synonym: "SDS" EXACT [KEGG COMPOUND:]
synonym: "sodium dodecylsulfate" EXACT [ChemIDplus:]
synonym: "Sodium lauryl sulfate" EXACT [KEGG COMPOUND:]
synonym: "SLS" EXACT [ChemIDplus:]
synonym: "C12H25NaO4S" RELATED FORMULA [ChEBI:]
synonym: "C12H25O4S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Na+].CCCCCCCCCCCCOS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H25O4S.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBMJMQXJHONAFJ-AITAGSLOCU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11166 "KEGG COMPOUND"
xref: Beilstein:3599286 "Beilstein Registry Number"
xref: ChemIDplus:151-21-3 "CAS Registry Number"
xref: Gmelin:117722 "Gmelin Registry Number"
xref: KEGG COMPOUND:151-21-3 "CAS Registry Number"
relationship: has_role CHEBI:27780
relationship: has_part CHEBI:23872
is_a: CHEBI:29281
relationship: has_role CHEBI:50533

[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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17139
is_a: CHEBI:58958

[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" EXACT [MSDchem:]
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)](-)" EXACT [IUPAC:]
synonym: "hydrogensulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSO4(-)" EXACT [IUPAC:]
synonym: "hydrogensulfate" EXACT [IUPAC:]
synonym: "HO4S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4S/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAOWNCQODCNURD-SRBAFJFHCG" EXACT InChIKey [ChEBI:]
xref: MSDchem:SOH "MSDchem"
xref: Gmelin:2121 "Gmelin Registry Number"
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" EXACT [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-)" EXACT [IUPAC:]
synonym: "SO3(2-)" EXACT [IUPAC:]
synonym: "SULFITE ION" EXACT [MSDchem:]
synonym: "sulfite" EXACT [UniProt:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2/fO3S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSNNMFCWUKXFEE-VILATOQLCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1449 "Gmelin Registry Number"
xref: ChemIDplus:14265-45-3 "CAS Registry Number"
xref: MSDchem:SO3 "MSDchem"
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
alt_id: CHEBI:409932
def: "A sulfur oxoanion that has formula HO3S." []
synonym: "hydrogensulfite(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bisulfite" EXACT [ChemIDplus:]
synonym: "hydrogentrioxosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2(OH)](-)" EXACT [IUPAC:]
synonym: "hydrosulfite anion" EXACT [ChemIDplus:]
synonym: "HSO(3)(-)" EXACT [UniProt:]
synonym: "bisulphite" EXACT [ChemIDplus:]
synonym: "hydroxidodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen sulfite(1-)" EXACT [ChemIDplus:]
synonym: "HSO3(-)" EXACT [IUPAC:]
synonym: "monohydrogentrioxosulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogentrioxosulfate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen(trioxidosulfate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSO3-" EXACT [KEGG COMPOUND:]
synonym: "Hydrogen sulfite" EXACT [KEGG COMPOUND:]
synonym: "HSO3(-)" EXACT [UniProt:]
synonym: "HO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3S/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSNNMFCWUKXFEE-CQMORSLBCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1455 "Gmelin Registry Number"
xref: ChemIDplus:15181-46-1 "CAS Registry Number"
xref: KEGG COMPOUND:C11481 "KEGG COMPOUND"
xref: KEGG COMPOUND:15181-46-1 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[O3SOSO3](2-)" EXACT [IUPAC:]
synonym: "disulfate ion" EXACT [ChemIDplus:]
synonym: "mu-oxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PYROSULFATE" EXACT [MSDchem:]
synonym: "O7S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)OS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO7S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFNGKCDDZUSWLR-WSEGMNDECN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16057-15-1 "CAS Registry Number"
xref: MSDchem:PSL "MSDchem"
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" EXACT [IUPAC:]
synonym: "HO6S4" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)SSS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S4/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPQYKCJIWQFJMS-UWLHWNTKCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:327222 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "tetrathionate ion(2-)" EXACT [ChemIDplus:]
synonym: "tetrathionate" EXACT [IUPAC:]
synonym: "Tetrathionat" EXACT [ChEBI:]
synonym: "disulfanedisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis[(trioxidosulfato)sulfate](S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,5,5-tetraoxido-1,6-dioxy-2,3,4,5-tetrasulfy-[6]catenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrathionate" EXACT [UniProt:]
synonym: "Tetrathionate" EXACT [KEGG COMPOUND:]
synonym: "[O3SSSSO3](2-)" EXACT [IUPAC:]
synonym: "O6S4" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)SSS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPQYKCJIWQFJMS-ALHSMWANCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:3301 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02084 "KEGG COMPOUND"
xref: ChemIDplus:15536-54-6 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "bis[(trioxidosulfato)sulfate](S--S)(.3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S4O6](.3-)" EXACT [IUPAC:]
synonym: "O6S4" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)SS[S-]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO6S4/c1-9(2,3)7-8-10(4,5)6/h(H-,1,2,3,4,5,6)/q-2/p-1/fO6S4/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVKDPWHLPBPIJD-NUYJMWBHCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:464568 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[S2O6](2-)" EXACT [IUPAC:]
synonym: "dithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO6S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMGVZKRVHHSUIM-OAHQHDRGCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14781-81-8 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "hydrogen dithionate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/p-1/fHO6S2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMGVZKRVHHSUIM-ZVQUHMHKCS" EXACT 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" EXACT [MSDchem:]
synonym: "dithionite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O2SSO2](2-)" EXACT [IUPAC:]
synonym: "[S2O4](2-)" EXACT [IUPAC:]
synonym: "2,3-dioxido-1,4-dioxy-2,3-disulfy-[4]catenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dithionit" EXACT [ChEBI:]
synonym: "bis(dioxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)S([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2/fO4S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRWZHXKQBITJKP-WRHZWFBGCY" EXACT InChIKey [ChEBI:]
xref: MSDchem:DTN "MSDchem"
xref: Gmelin:2516 "Gmelin Registry Number"
xref: ChemIDplus:14844-07-6 "CAS Registry Number"
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(-)" EXACT [ChEBI:]
synonym: "[(HO)(O)SSO2](-)" EXACT [ChEBI:]
synonym: "hydrogen dithionite" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)S([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-1/fHO4S2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRWZHXKQBITJKP-FJXXSMFZCT" EXACT 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(-)" EXACT [IUPAC:]
synonym: "[SHO2](-)" EXACT [IUPAC:]
synonym: "Sulfinate" EXACT [KEGG COMPOUND:]
synonym: "hydridodioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]S([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S/c1-3-2/h3H,(H,1,2)/p-1/fHO2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUUPQKDIAURBJP-QORKQZQVCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01615 "KEGG COMPOUND"
xref: Gmelin:239616 "Gmelin Registry Number"
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:29213

[Term]
id: CHEBI:37785
name: organosulfinate
is_a: CHEBI:37784
relationship: has_functional_parent CHEBI:9341

[Term]
id: CHEBI:38100
name: benzenesulfinate
alt_id: CHEBI:32405
alt_id: CHEBI:22714
synonym: "[O-]S(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1/fC6H5O2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEHKKBHWRAXMCH-KVKSJOPNCC" EXACT 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: "2-(2-hydroxyphenyl)benzenesulfinate" EXACT [UniProt:]
synonym: "C12H9O3S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1-c1ccccc1S([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H9O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPKSNFTYZHYEKV-SZJFCVLVCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8843408 "Beilstein Registry Number"
xref: ChEBI:c0060 "UM-BBD compID"
relationship: is_conjugate_base_of CHEBI:44576
is_a: CHEBI:37785
is_a: CHEBI:24681

[Term]
id: CHEBI:22319
name: alkanesulfinate
relationship: has_role CHEBI:35703
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC3H8N3O5PS/h5-6H,4H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGZSALVJNJADDS-FDGWLQOWCB" EXACT 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-)" EXACT [IUPAC:]
synonym: "peroxymonosulfate" EXACT [ChemIDplus:]
synonym: "peroxysulfate" EXACT [IUPAC:]
synonym: "[SO3(OO)](2-)" EXACT [IUPAC:]
synonym: "O5S" RELATED FORMULA [ChEBI:]
synonym: "[O-]OS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-2/fO5S/h1h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-ZYDYPVGTCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:101038 "Gmelin Registry Number"
xref: ChemIDplus:22047-43-4 "CAS Registry Number"
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33523
is_a: CHEBI:48154

[Term]
id: CHEBI:33523
name: peroxysulfate(1-)
synonym: "HSO5(-)" EXACT [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" EXACT [IUPAC:]
synonym: "hydroxidodioxidoperoxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2(OH)(OO)](-)" EXACT [IUPAC:]
synonym: "HO5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)O[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1/fHO5S/h1h,2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-CXZROOKTCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:49627 "Gmelin Registry Number"
is_a: CHEBI:33523
relationship: is_tautomer_of CHEBI:33525

[Term]
id: CHEBI:33525
name: (dioxidanido)trioxidosulfate(1-)
def: "A peroxysulfate(1-) that has formula HO5S." []
synonym: "[SO3(OOH)](-)" EXACT [IUPAC:]
synonym: "(dioxidanido)trioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OOS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1/fHO5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-JXRPODKDCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:49626 "Gmelin Registry Number"
is_a: CHEBI:33523
relationship: is_tautomer_of CHEBI:33524

[Term]
id: CHEBI:29406
name: tetraoxidosulfate(.1-)
def: "A sulfur oxide that has formula O4S." []
synonym: "tetraoxidosulfate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO4 radical anion" EXACT [NIST Chemistry WebBook:]
synonym: "[SO4](.-)" EXACT [IUPAC:]
synonym: "O4S" RELATED FORMULA [ChEBI:]
synonym: "[O]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO4S/c1-5(2,3)4/h(H,1,2,3)/p-1/fO4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIAGBSSWEZDNMT-KYEFCMMGCM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12143-45-2 "CAS Registry Number"
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](.-)" EXACT [IUPAC:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
synonym: "[O]S([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3S/c1-4(2)3/h(H,1,2)/p-1/fO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPRXJFAFJFZWTC-XOQFMTRWCC" EXACT 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](.-)" EXACT [ChEBI:]
synonym: "SO2(.-)" EXACT [IUPAC:]
synonym: "O2S" RELATED FORMULA [ChEBI:]
synonym: "[O]S[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2S/c1-3-2/h1H/p-1/fO2S/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOUHZFSGSXMPIE-CETSPCTDCH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12143-17-8 "CAS Registry Number"
xref: Gmelin:25462 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[SO2](2-)" EXACT [ChEBI:]
synonym: "sulfanediolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S/c1-3-2/h1-2H/p-2/fO2S/h1-2h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRKQOINLCJTGBK-NNJIJXFACO" EXACT InChIKey [ChEBI:]
xref: Gmelin:164037 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S/c1-3-2/h1-2H/p-1/fHO2S/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRKQOINLCJTGBK-GHCIQKRGCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:323188 "Gmelin Registry Number"
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: "A sulfur oxide that has formula O3S2." []
synonym: "trioxido-1kappa(3)O-disulfate(S--S)(2-)" EXACT [IUPAC:]
synonym: "thiosulfate ion(2-)" EXACT [ChemIDplus:]
synonym: "trioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2O3(2-)" EXACT [IUPAC:]
synonym: "thiosulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO3S](2-)" EXACT [IUPAC:]
synonym: "thiosulphate" EXACT [ChemIDplus:]
synonym: "sulfurothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiosulfate" RELATED [UniProt:]
synonym: "Thiosulfate" EXACT [KEGG COMPOUND:]
synonym: "Hyposulfite" EXACT [KEGG COMPOUND:]
synonym: "TETRATHIONATE" EXACT [MSDchem:]
synonym: "O3S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([S-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO3S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-WRDPFLNKCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14383-50-7 "CAS Registry Number"
xref: Gmelin:2031 "Gmelin Registry Number"
xref: MSDchem:THJ "MSDchem"
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:33541
is_a: CHEBI:48154

[Term]
id: CHEBI:33541
name: thiosulfate(1-)
synonym: "hydrogen sulfurothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS2O3(-)" EXACT [IUPAC:]
synonym: "HO3S2" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C00320 "KEGG COMPOUND"
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)](-)" EXACT [IUPAC:]
synonym: "trioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3S2" RELATED FORMULA [ChEBI:]
synonym: "[H]SS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h4H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-JCVKIXRICT" EXACT InChIKey [ChEBI:]
xref: Gmelin:239829 "Gmelin Registry Number"
is_a: CHEBI:33541
relationship: is_tautomer_of CHEBI:33539

[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](-)" EXACT [IUPAC:]
synonym: "HO3S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS([S-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO3S2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-WDSCADJUCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:239830 "Gmelin Registry Number"
is_a: CHEBI:33541
relationship: is_tautomer_of CHEBI:33542
relationship: is_conjugate_base_of CHEBI:5587

[Term]
id: CHEBI:33543
name: sulfonate
def: "Salts of sulfonic acid" []
synonym: "sulfonates" EXACT [ChEBI:]
synonym: "[SHO3](-)" EXACT [IUPAC:]
synonym: "SHO3(-)" EXACT [IUPAC:]
synonym: "hydridotrioxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/p-1/fHO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDHFUVZGWQCTTF-QPDBLXDKCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:971569 "Gmelin Registry Number"
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:29214

[Term]
id: CHEBI:45536
name: sulfonato group
alt_id: CHEBI:29921
alt_id: CHEBI:45532
synonym: "sulfonato" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidodioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-S(O)2(O(-))" EXACT [IUPAC:]
synonym: "SULFONATE GROUP" EXACT [MSDchem:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
xref: MSDchem:SFN "MSDchem"
relationship: is_substituent_group_from CHEBI:33543
is_a: CHEBI:24433

[Term]
id: CHEBI:33554
name: organosulfonate oxoanion
def: "An organic derivative of sulfonic acid in which the sulfonate group is linked directly to carbon." []
synonym: "organosulfonate" EXACT [ChEBI:]
synonym: "organosulfonate oxoanions" EXACT [ChEBI:]
synonym: "organosulfonates" EXACT [ChEBI:]
synonym: "[O-]S([*])(=O)=O" EXACT SMILES [ChEBI:]
relationship: has_functional_parent CHEBI:33543
is_a: CHEBI:33552
is_a: CHEBI:25696

[Term]
id: CHEBI:22713
name: arenesulfonate
synonym: "arenesulfonates" EXACT [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:22493
name: aminobenzenesulfonate
synonym: "aminobenzenesulfonates" EXACT [ChEBI:]
synonym: "aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22713

[Term]
id: CHEBI:15942
name: 2-aminobenzenesulfonate
alt_id: CHEBI:11520
alt_id: CHEBI:19466
def: "An aminobenzenesulfonate that has formula C6H6NO3S." []
synonym: "2-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminobenzenesulfonate" EXACT [UniProt:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMCHBSMFKQYNKA-ZPDBYNKACJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3906548 "Beilstein Registry Number"
xref: Gmelin:329530 "Gmelin Registry Number"
xref: ChEBI:c0245 "UM-BBD compID"
xref: ChEBI:C06333 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "3-aminobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(c1)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAJAQTYSTDTMCU-ZPDBYNKACE" EXACT InChIKey [ChEBI:]
xref: Gmelin:329525 "Gmelin Registry Number"
xref: Beilstein:3906214 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1/fC6H6NO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVBSAKJJOYLTQU-ZPDBYNKACV" EXACT InChIKey [ChEBI:]
xref: Gmelin:131013 "Gmelin Registry Number"
xref: Beilstein:1876299 "Beilstein Registry Number"
xref: ChEBI:c0551 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "4-toluenesulfonate" EXACT [UM-BBD:]
synonym: "p-toluenesulfonate" EXACT [UM-BBD:]
synonym: "4-toluene sulfonate" EXACT [ChemIDplus:]
synonym: "toluene-4-sulfonate" EXACT [UM-BBD:]
synonym: "4-methylbenzenesulfonic acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "tosylate" EXACT [ChEBI:]
synonym: "C7H7O3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1/fC7H7O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOXIMZWYDAKGHI-FDYDUMIUCR" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0301 "UM-BBD compID"
xref: Beilstein:1569490 "Beilstein Registry Number"
xref: Gmelin:327129 "Gmelin Registry Number"
xref: ChemIDplus:16722-51-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1/fC7H7O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVQVMHASNBSOOC-APDGZGFCCV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1/fC7H5O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSAOGXMGZVFIIE-WWLPJKOSCP" EXACT 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:20201
alt_id: CHEBI:11426
def: "A dihydroxybenzenesulfonate that has formula C6H5O5S." []
synonym: "3-sulfocatechol" EXACT [UM-BBD:]
synonym: "2,3-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroxybenzenesulfonate" EXACT [UniProt:]
synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:]
synonym: "Oc1cccc(c1O)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZYDKJOUEPFKMW-RBZOMYNZCI" EXACT InChIKey [ChEBI:]
xref: ChEBI:C06336 "KEGG COMPOUND"
xref: ChEBI:c0246 "UM-BBD compID"
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" EXACT [UM-BBD:]
synonym: "3,4-dihydroxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O5S" RELATED FORMULA [UM-BBD:]
synonym: "Oc1ccc(cc1O)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1/fC6H5O5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTPDITOEDOAWRU-RBZOMYNZCD" EXACT InChIKey [ChEBI:]
xref: ChEBI:C06674 "KEGG COMPOUND"
xref: ChEBI:c0427 "UM-BBD compID"
is_a: CHEBI:33564
relationship: is_conjugate_base_of CHEBI:27758

[Term]
id: CHEBI:18896
name: 1,2-dihydroxynaphthalene-6-sulfonate
relationship: has_functional_parent CHEBI:17435
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H4O3S.Cl.Hg/h;1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXEBDPRHFAWOND-LAIXEBNWCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:4025 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:22713

[Term]
id: CHEBI:31991
name: phenolsulfonphthalein
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: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18O5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPFZKOVGENAVRB-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
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-oxotetrahydrofuran-3-yl)methyl 4-methoxybenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H18O6S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)S(=O)(=O)OCC1CC(C)(C)OC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLMYUNFAKDPFPM-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
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: "(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJKVLVWWXMKMBD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
is_a: CHEBI:22950
is_a: CHEBI:38094

[Term]
id: CHEBI:59149
name: 3-(4-chlorobenzenesulfonyloxy)methyl-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: "(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDBZILYPRPDNTH-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
is_a: CHEBI:22950
is_a: CHEBI:38094

[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: "(5,5-dimethyl-2-oxotetrahydrofuran-3-yl)methyl 4-nitrobenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H15NO7S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(COS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)C(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIWYMYLIHUQJMN-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
is_a: CHEBI:22950
is_a: CHEBI:38094

[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 that has formula C40H42N12O10S2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H42N12O10S2/h41-44H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNGYZEMWVAWWOB-BAVFWKFHCW" EXACT 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)" EXACT [ChemIDplus:]
synonym: "1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-((2-(methylcarbamoyl)pyridin-4-yl)oxy)phenyl)urea mono(4-methylbenzenesulfonate)" EXACT [ChemIDplus:]
synonym: "Nexavar" EXACT 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)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(c4)C(F)(F)F)cc3)ccn2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC21H16ClF3N4O3.C7H7O3S.H/h26,28-29H;;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVDHYUQIDRJSTI-BNNXTGCDCG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00398 "DrugBank"
xref: ChemIDplus:475207-59-1 "CAS Registry Number"
is_a: CHEBI:22713
relationship: has_part CHEBI:50924

[Term]
id: CHEBI:51491
name: cascade yellow
def: "A 1,3-oxazole 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)-c2cnc(o2)-c3cc[n+](Cc4cccc(c4)C(=O)ON5C(=O)CCC5=O)cc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTIUZRZHZRYCJE-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:22713
is_a: CHEBI:38275
is_a: CHEBI:46812
relationship: has_role CHEBI:51217

[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[(acetoxymethoxy)carbonyl]amino}phenoxy)ethoxy]phenyl)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: "C65H69N5O24S2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc2cc(NS(=O)(=O)c3ccc(c(c3)S([O-])(=O)=O)C4=C5C=C6CCC[N+]7=C6C(CCC7)=C5Oc8c9CCCN%10CCCc(cc48)c9%10)ccc2N(C(=O)OCOC(C)=O)C(=O)OCOC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSURMLDVPBQAQM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:138067-54-6 "CAS Registry Number"
is_a: CHEBI:22713
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:32170
name: sultamicillin tosylate
def: "An arenesulfonate that has formula C25H30N4O9S2.C7H8O3S." []
synonym: "Sultamicillin tosylate" EXACT [KEGG COMPOUND:]
synonym: "Sultamicillin tosilate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H30N4O9S2.C7H7O3S.H/h27H;;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFCSPKNZHGIDQM-QPMJZYMYDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:83105-70-8 "CAS Registry Number"
xref: KEGG COMPOUND:C13129 "KEGG COMPOUND"
is_a: CHEBI:22713
relationship: has_part CHEBI:51770

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H3N2O7S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVOJUAKDTOOXRF-PGXRWSBPCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3912248 "Beilstein Registry Number"
xref: Gmelin:241723 "Gmelin Registry Number"
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" EXACT [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" EXACT [KEGG DRUG:]
synonym: "Amlodipine besilate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h;7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPBWCRDSRKPIDG-AERNHHNLCF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00615 "KEGG DRUG"
xref: Beilstein:8378713 "Beilstein Registry Number"
xref: ChemIDplus:111470-99-6 "CAS Registry Number"
xref: KEGG DRUG:111470-99-6 "CAS Registry Number"
xref: DrugBank:DB00381 "DrugBank"
is_a: CHEBI:53348
relationship: has_part CHEBI:2668
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:38215
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:2915
name: atracurium besylate
def: "The bisbenzenesulfonate salt of atracurium." []
synonym: "atracurii besilas" EXACT INN [ChemIDplus:]
synonym: "besilate d'atracurium" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "atracurium besilate" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC53H72N2O12.2C6H5O3S/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXZSQOVSEBAPGS-MHQNKWFZCN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00732 "DrugBank"
xref: KEGG DRUG:64228-81-5 "CAS Registry Number"
xref: KEGG DRUG:D00758 "KEGG DRUG"
xref: ChemIDplus:64228-81-5 "CAS Registry Number"
xref: Patent:DE2655883 "Patent"
xref: Patent:US4179507 "Patent"
xref: Beilstein:3535417 "Beilstein Registry Number"
is_a: CHEBI:53348
relationship: has_part CHEBI:2914
relationship: has_role CHEBI:48878
relationship: has_role CHEBI:51371

[Term]
id: CHEBI:58976
name: p-azobenzenesulfonate
def: "The conjugate base of p-azobenzenesulfonic acid." []
synonym: "azobenzene-4-sulfonate" EXACT [ChEBI:]
synonym: "p-(phenylazo)benzenesulfonate" EXACT [ChEBI:]
synonym: "4-(2-phenyldiazenyl)-benzenesulfonate" EXACT [ChEBI:]
synonym: "C12H9N2O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC12H9N2O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJMNDPOSKIBVGX-CWBBZRQUDL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:77841 "PubMed citation"
xref: Beilstein:4933450 "Beilstein Registry Number"
is_a: CHEBI:53348
relationship: is_conjugate_base_of CHEBI:58975

[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: "tosilato de bretilio" EXACT INN [ChemIDplus:]
synonym: "N-ethyl-N-o-bromobenzyl-N,N-dimethylammonium tosylate" EXACT [ChemIDplus:]
synonym: "(o-bromobenzyl)ethyldimethylammonium p-toluenesulfonate" EXACT [ChemIDplus:]
synonym: "tosilate de bretylium" EXACT INN [ChemIDplus:]
synonym: "(2-bromobenzyl)ethyldimethylammonium toluene-4-sulfonate" EXACT [ChEBI:]
synonym: "N-(2-bromobenzyl)-N,N-dimethylethanaminium 4-methylbenzenesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bretylii tosilas" EXACT [ChemIDplus:]
synonym: "2-bromo-N-ethyl-N,N-dimethylbenzenemethanaminium 4-methylbenzenesulfonate" EXACT [ChemIDplus:]
synonym: "dimethylethyl-o-bromobenzylammonium-p-toluenesulphonate" EXACT [ChemIDplus:]
synonym: "(2-bromobenzyl)ethyldimethylammonium tosylate" EXACT [ChEBI:]
synonym: "C18H24BrNO3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S([O-])(=O)=O.CC[N+](C)(C)Cc1ccccc1Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H17BrN.C7H7O3S/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVWNWTZZBKCOPM-RZSCDUAOCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5702258 "Beilstein Registry Number"
xref: KEGG DRUG:D00645 "KEGG DRUG"
xref: DrugBank:DB01158 "DrugBank"
xref: ChemIDplus:61-75-6 "CAS Registry Number"
xref: Patent:US3038004 "Patent"
is_a: CHEBI:35273
relationship: has_part CHEBI:3172
is_a: CHEBI:22713
relationship: has_role CHEBI:37887
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:22318
name: alkanesulfonate
synonym: "alkanesulfonates" EXACT [ChEBI:]
relationship: has_role CHEBI:35703
is_a: CHEBI:33554

[Term]
id: CHEBI:32970
name: 2-aminoethanesulfonate
def: "An alkanesulfonate that has formula C2H6NO3S." []
synonym: "2-aminoethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6NO3S" RELATED FORMULA [ChEBI:]
synonym: "NCCS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/p-1/fC2H6NO3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOAAWQZATWQOTB-NJFCFYDDCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3588289 "Beilstein Registry Number"
is_a: CHEBI:22318

[Term]
id: CHEBI:25223
name: methanesulfonate ester
is_a: CHEBI:22318
is_a: CHEBI:48544

[Term]
id: CHEBI:19508
name: 2-chloroethyl methanesulfonate
relationship: has_role CHEBI:22333
is_a: CHEBI:25223
is_a: CHEBI:36683

[Term]
id: CHEBI:19579
name: 2-fluoroethyl methanesulfonate
relationship: has_role CHEBI:22333
is_a: CHEBI:25223
is_a: CHEBI:37143

[Term]
id: CHEBI:23994
name: ethyl methanesulfonate
is_a: CHEBI:25223
relationship: has_role CHEBI:22333

[Term]
id: CHEBI:25255
name: methyl methanesulfonate
alt_id: CHEBI:238027
def: "A methanesulfonate ester that has formula C2H6O3S." []
synonym: "Methyl mesylate" EXACT [ChemIDplus:]
synonym: "CB1540" EXACT [ChEBI:]
synonym: "Methanesulfonic acid methyl ester" EXACT [ChemIDplus:]
synonym: "as-Dimethyl sulfite" EXACT [ChemIDplus:]
synonym: "methyl methanesulfonate" EXACT [ChEBI:]
synonym: "methyl methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MMS" EXACT [ChEBI:]
synonym: "C2H6O3S" RELATED FORMULA [ChemIDplus:]
synonym: "COS(C)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O3S/c1-5-6(2,3)4/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBABOKRGFJTBAE-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66-27-3 "CAS Registry Number"
is_a: CHEBI:25223
relationship: has_role CHEBI:22333

[Term]
id: CHEBI:28901
name: busulfan
alt_id: CHEBI:156644
alt_id: CHEBI:18936
alt_id: CHEBI:3225
def: "A methanesulfonate ester that has formula C6H14O6S2." []
synonym: "1,4-Dimesyloxybutane" EXACT [ChemIDplus:]
synonym: "Busulfan" EXACT [KEGG DRUG:]
synonym: "1,4-Butanediol dimethanesulfonate" EXACT [ChemIDplus:]
synonym: "1,4-Bis(methanesulfonoxy)butane" EXACT [ChemIDplus:]
synonym: "butane-1,4-diyl dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Myleran (TN)" EXACT [KEGG DRUG:]
synonym: "1,4-Dimethanesulfonoxybutane" EXACT [ChemIDplus:]
synonym: "Tetramethylene bis(methanesulfonate)" EXACT [ChemIDplus:]
synonym: "C6H14O6S2" RELATED FORMULA [KEGG DRUG:]
synonym: "CS(=O)(=O)OCCCCOS(C)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=COVZYZSDYWQREU-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1791786 "Beilstein Registry Number"
xref: KEGG DRUG:55-98-1 "CAS Registry Number"
xref: KEGG DRUG:D00248 "KEGG DRUG"
xref: ChemIDplus:55-98-1 "CAS Registry Number"
is_a: CHEBI:25223
relationship: has_role CHEBI:22333

[Term]
id: CHEBI:18935
name: hex-3-yne-2,5-diyl bis(methanesulfonate)
relationship: has_role CHEBI:22333
is_a: CHEBI:25223

[Term]
id: CHEBI:18934
name: hexane-2,5-diyl bis(methanesulfonate)
relationship: has_role CHEBI:22333
is_a: CHEBI:25223

[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: "C8H14O5S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(COS(C)(=O)=O)C(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O5S/c1-8(2)4-6(7(9)13-8)5-12-14(3,10)11/h6H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JISQVVRQGZOKPJ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
is_a: CHEBI:22950
is_a: CHEBI:25223

[Term]
id: CHEBI:1418
name: 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate
is_a: CHEBI:22318
relationship: has_functional_parent CHEBI:16359

[Term]
id: CHEBI:4674
name: sodium docusate
is_a: CHEBI:22318
is_a: CHEBI:36181
relationship: has_functional_parent CHEBI:15741

[Term]
id: CHEBI:32913
name: hexadecane-1-sulfonate
def: "An alkanesulfonate that has formula C16H33O3S." []
synonym: "hexadecane-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetylsulfonate" EXACT [ChEBI:]
synonym: "C16H33O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H33O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSILHZFTFWOUJR-UXLJDKMKCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3907310 "Beilstein Registry Number"
xref: Gmelin:245901 "Gmelin Registry Number"
is_a: CHEBI:22318
relationship: is_conjugate_base_of CHEBI:43043

[Term]
id: CHEBI:31696
name: indocyanine green
alt_id: CHEBI:586421
def: "A benzoindole that has formula C43H47N2NaO6S2." []
synonym: "Cardio-Green" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H47N2O6S2.Na/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOFVSTNWEDAEEK-ZYXOCHKMCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4115884 "Beilstein Registry Number"
xref: ChemIDplus:3599-32-4 "CAS Registry Number"
xref: KEGG DRUG:D01342 "KEGG DRUG"
is_a: CHEBI:37960
is_a: CHEBI:38111
is_a: CHEBI:22318

[Term]
id: CHEBI:25224
name: methanesulfonate
def: "An alkanesulfonate that has formula CH3O3S." []
synonym: "methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylsulfonate" EXACT [UM-BBD:]
synonym: "CH3O3S" RELATED FORMULA [ChEBI:]
synonym: "CS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1/fCH3O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFVFQIVMOAPDHO-CTQSLGRTCC" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0347 "UM-BBD compID"
is_a: CHEBI:22318
relationship: is_conjugate_base_of CHEBI:27376

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h6H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBXNUXBLKRLWFA-WQDBGGICCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39061
relationship: is_tautomer_of CHEBI:39060
is_a: CHEBI:22318

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJTVSSFTXWNIRG-QDQILVOLCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39043
relationship: is_tautomer_of CHEBI:39041
relationship: is_conjugate_acid_of CHEBI:39046
is_a: CHEBI:22318

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p-1/fC6H14NO5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJTVSSFTXWNIRG-KFGOEQCOCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39043
relationship: is_conjugate_base_of CHEBI:39045
relationship: is_conjugate_base_of CHEBI:39041
is_a: CHEBI:22318

[Term]
id: CHEBI:38029
name: carbohydrate sulfonate
synonym: "carbohydrate sulfonates" EXACT [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:23008

[Term]
id: CHEBI:18953
name: D-mannitol 1,6-bis(methanesulfonate)
relationship: has_role CHEBI:22333
is_a: CHEBI:38029
relationship: has_functional_parent CHEBI:16899

[Term]
id: CHEBI:18954
name: L-mannitol 1,6-bis(methanesulfonate)
relationship: has_role CHEBI:22333
relationship: has_functional_parent CHEBI:38030
is_a: CHEBI:38029

[Term]
id: CHEBI:15855
name: UDP-6-sulfoquinovose
alt_id: CHEBI:9810
alt_id: CHEBI:13452
is_a: CHEBI:17297
relationship: has_functional_parent CHEBI:33980
is_a: CHEBI:38029

[Term]
id: CHEBI:38035
name: hydroxylamine O-sulfonate
synonym: "hydroxylamine O-sulfonates" EXACT [ChEBI:]
is_a: CHEBI:33554

[Term]
id: CHEBI:24401
name: glycosinolate
synonym: "glycosinolates" EXACT [ChEBI:]
synonym: "glycosinolate" EXACT [ChEBI:]
relationship: has_role CHEBI:26619
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" EXACT [ChEBI:]
is_a: CHEBI:24401

[Term]
id: CHEBI:24796
name: indolylmethylglucosinolate
synonym: "indolylglucosinolate" EXACT [ChEBI:]
synonym: "indolylmethylglucosinolate" EXACT [ChEBI:]
synonym: "indolylmethyl glucosinolate" EXACT [ChEBI:]
synonym: "indole glucosinolates" EXACT [ChEBI:]
synonym: "indolyl glucosinolate" EXACT [ChEBI:]
synonym: "indolylmethylglucosinolates" EXACT [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:29028
name: glucobrassicin
alt_id: CHEBI:5398
alt_id: CHEBI:24815
def: "An indolylmethylglucosinolate that has formula C16H20N2O9S2." []
synonym: "1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-IMG" EXACT [ChemIDplus:]
synonym: "3-Indolylmethylglucosinolate" EXACT [ChemIDplus:]
synonym: "3-Indolylmethyl glucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNDNWOWHUWNBCK-YAFZIVRVDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4356-52-9 "CAS Registry Number"
xref: Beilstein:504069 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05837 "KEGG COMPOUND"
is_a: CHEBI:24796
is_a: CHEBI:24821

[Term]
id: CHEBI:27842
name: sulfoglucobrassicin
alt_id: CHEBI:291
alt_id: CHEBI:18639
synonym: "glucobrassicin-1-sulfonate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SENMZATYNLREAD-VDRYBEEODH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08428 "KEGG COMPOUND"
xref: KEGG COMPOUND:29702-28-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:29028

[Term]
id: CHEBI:27506
name: neoglucobrassicin
alt_id: CHEBI:7503
alt_id: CHEBI:25494
synonym: "1-methoxyindol-3-ylmethylglucosinolate" EXACT [ChEBI:]
synonym: "1-Methoxy-3-indolylmethyl glucosinolate" EXACT [ChemIDplus:]
synonym: "MIMG" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKKMITFKYRCCOL-GSBNGXSWDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5187-84-8 "CAS Registry Number"
xref: Beilstein:504892 "Beilstein Registry Number"
xref: KEGG COMPOUND:5187-84-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08424 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29028

[Term]
id: CHEBI:1865
name: 4-hydroxyglucobrassicin
synonym: "4-Hydroxyglucobrassicin" EXACT [KEGG COMPOUND:]
synonym: "1-S-[2-(4-hydroxy-1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyindol-3-ylmethylglucosinolate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSMYCLLHRFFFLG-WVEOTWSODE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08422 "KEGG COMPOUND"
xref: KEGG COMPOUND:83327-20-2 "CAS Registry Number"
xref: Beilstein:8172243 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:29028

[Term]
id: CHEBI:1890
name: 4-methoxyglucobrassicin
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-indolylmethylglucosinolate" EXACT [ChEBI:]
synonym: "4-methoxyindol-3-ylmethylglucosinolate" EXACT [ChEBI:]
synonym: "4-Methoxyglucobrassicin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIAGSABLXRZUSE-QDKXPBIGDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:8172830 "Beilstein Registry Number"
xref: KEGG COMPOUND:83327-21-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08423 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29028

[Term]
id: CHEBI:36445
name: alkylglucosinolate
synonym: "alkylglucosinolates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H14NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBTOEGCOMHAXGV-SXQISWOTDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08404 "KEGG COMPOUND"
xref: KEGG COMPOUND:497-77-8 "CAS Registry Number"
is_a: CHEBI:36445

[Term]
id: CHEBI:5414
name: glucoputranjivin
def: "An alkylglucosinolate that has formula C10H18NO9S2." []
synonym: "2-methylethylglucosinolate" EXACT [ChEBI:]
synonym: "isopropylglucosinolate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H18NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGIQZGDVCQDPTG-HGDJDNTLDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08418 "KEGG COMPOUND"
xref: KEGG COMPOUND:18432-16-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H18NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFJBUHOMGSOMHL-NKEFDCOZDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5407
name: glucoiberverin
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H20NO9S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZCVJVUJGULMO-XWGUZZEUDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08412 "KEGG COMPOUND"
xref: Beilstein:7726720 "Beilstein Registry Number"
xref: Beilstein:6749077 "Beilstein Registry Number"
xref: KEGG COMPOUND:26888-03-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36446

[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)" EXACT [KEGG COMPOUND:]
synonym: "1-S-[4-(methylsulfinyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylsulfinylpropylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H20NO10S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHYYADMVYQURSX-JHPJTIPUDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:554-88-1 "CAS Registry Number"
xref: Beilstein:6753605 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08411 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36446
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H20NO11S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFKKQTQFWWIRBD-WKOYAZCRDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:15592-36-6 "CAS Registry Number"
xref: Beilstein:5664221 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08405 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36446
is_a: CHEBI:35850

[Term]
id: CHEBI:5402
name: glucocochlearin
def: "An alkylglucosinolate that has formula C11H20NO9S2." []
synonym: "sec-butylglucosinolate" EXACT [ChEBI:]
synonym: "1-methylpropylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H20NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUSWQPFNQXCPGB-VMRXMNBEDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:499-24-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08407 "KEGG COMPOUND"
is_a: CHEBI:36445

[Term]
id: CHEBI:36447
name: isobutylglucosinolate
def: "An alkylglucosinolate that has formula C11H20NO9S2." []
synonym: "2-methylpropylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H20NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKLKAEFXBVWMJP-KGPGBYJGDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5403
name: glucoconringiin
synonym: "1-S-[3-hydroxy-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-methylpropylglucosinolate" EXACT [ChEBI:]
synonym: "Glucoconringiin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H20NO10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYAQCRHEYVANDL-YHFFXOSMDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08408 "KEGG COMPOUND"
xref: KEGG COMPOUND:28463-28-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36447

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H20NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYVVJZLOTVDBCP-KGPGBYJGDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5404
name: glucoerucin
synonym: "1-S-[5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylthiobutylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H22NO9S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKUMMDFLKGFCKH-XXNQZNNHDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7727878 "Beilstein Registry Number"
xref: KEGG COMPOUND:21973-56-8 "CAS Registry Number"
xref: Beilstein:3916831 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08409 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36448

[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" EXACT [ChEBI:]
synonym: "4-methylsulfinylbutylglucosinolate" EXACT [ChEBI:]
synonym: "Glucoraphanin" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H22NO10S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMMLNKINDDUDCF-SQGBKKNNDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:21414-41-5 "CAS Registry Number"
xref: Beilstein:6754088 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08419 "KEGG COMPOUND"
xref: ChemIDplus:21414-41-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36448
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-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H22NO11S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJMGSLJQEIYHOF-UGIXYJTLDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:22149-26-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08410 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36448
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H22NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPOQDEMWLUGCEW-CTIQWVNYDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5401
name: glucocleomin
synonym: "2-hydroxy-2-methylbutylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H22NO10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEOJIKMFKHSAJU-AUQILAQYDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08406 "KEGG COMPOUND"
xref: KEGG COMPOUND:36286-64-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36449

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H22NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWFSIYKVSPYQJX-RKAQUSRHDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36445

[Term]
id: CHEBI:5396
name: glucoberteroin
synonym: "Glucoberteroin" EXACT [KEGG COMPOUND:]
synonym: "Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H24NO9S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEFPHTVXBPLRLX-YRYKKZRZDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:29611-01-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08401 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36450

[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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H24NO10S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUCGRJSHMZWRQQ-MGNOOQMQDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08400 "KEGG COMPOUND"
xref: KEGG COMPOUND:499-37-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36450
is_a: CHEBI:35813

[Term]
id: CHEBI:36451
name: alkenylglucosinolate
synonym: "alkenylglucosinolates" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H16NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHZOWSSBXJXFOR-RLLWRJMMDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3952-98-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08427 "KEGG COMPOUND"
xref: Beilstein:1407048 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "but-3-enylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLYQBXHVYUJNQB-HJOQGFDGDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:19041-09-9 "CAS Registry Number"
xref: Beilstein:5157931 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08415 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "4-methylsulfinylbut-3-enylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,25u/m1/s1/fC12H20NO10S3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFLXCZJBYSPSKU-YKJUEUEDDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:28463-24-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08420 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:5411
is_a: CHEBI:35813

[Term]
id: CHEBI:47798
name: xi-progoitrin
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYHSVHWQEVDFQT-OGISFNJQDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6773020 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:5411

[Term]
id: CHEBI:8454
name: progoitrin
def: "A xi-progoitrin that has formula C11H18NO10S2." []
synonym: "(R)-2-hydroxybut-3-enylglucosinolate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYHSVHWQEVDFQT-ASEZLZOFDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:585-95-5 "CAS Registry Number"
xref: KEGG COMPOUND:585-95-5 "CAS Registry Number"
xref: Beilstein:6640047 "Beilstein Registry Number"
xref: Beilstein:3725711 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08425 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "epiprogoitrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H18NO10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYHSVHWQEVDFQT-UMWQOVGTDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19237-18-4 "CAS Registry Number"
xref: Beilstein:6133031 "Beilstein Registry Number"
is_a: CHEBI:47798

[Term]
id: CHEBI:5397
name: glucobrassicanapin
def: "An alkenylglucosinolate that has formula C12H20NO9S2." []
synonym: "4-pentenylglucosinolate" EXACT [ChEBI:]
synonym: "1-S-[N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "pent-4-enylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H20NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMJFVIGTHMOGNZ-YNIFVWFJDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:19041-10-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08403 "KEGG COMPOUND"
xref: Beilstein:5161206 "Beilstein Registry Number"
is_a: CHEBI:36451

[Term]
id: CHEBI:5412
name: gluconapoleiferin
synonym: "1-S-[3-hydroxy-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxypent-4-enylglucosinolate" EXACT [ChEBI:]
synonym: "2-hydroxy-4-pentenylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H20NO10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEGLQSKFSKZGRO-ANXDKLNXDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08416 "KEGG COMPOUND"
xref: KEGG COMPOUND:19764-03-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:5397

[Term]
id: CHEBI:36452
name: aralkylglucosinolate
synonym: "aralkylglucosinolates" EXACT [ChEBI:]
is_a: CHEBI:24279

[Term]
id: CHEBI:17127
name: glucotropeolin
alt_id: CHEBI:5425
alt_id: CHEBI:22749
alt_id: CHEBI:24295
alt_id: CHEBI:14317
def: "An aralkylglucosinolate that has formula C14H19NO9S2." []
synonym: "Benzyl glucosinolate" EXACT [ChEBI:]
synonym: "1-S-[2-phenyl-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucotropaeolin" EXACT [KEGG COMPOUND:]
synonym: "Glucotropeolin" EXACT [KEGG COMPOUND:]
synonym: "benzylglucosinolate" EXACT [ChEBI:]
synonym: "glucotropeolin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQGLQYQXUKHWPX-VLKMVUILDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:499-26-3 "CAS Registry Number"
xref: Beilstein:1671233 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02153 "KEGG COMPOUND"
xref: KEGG COMPOUND:499-26-3 "CAS Registry Number"
is_a: CHEBI:36452


[Term]
id: CHEBI:5409
name: glucolimnanthin
synonym: "Glucolimnanthin" EXACT [KEGG COMPOUND:]
synonym: "3-methoxybenzylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H20NO10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYDIUEJGEAUJAI-NZJPLWQRDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4044035 "Beilstein Registry Number"
xref: KEGG COMPOUND:111810-95-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08414 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17127

[Term]
id: CHEBI:15911
name: desulfoglucotropeolin
alt_id: CHEBI:23647
alt_id: CHEBI:4455
alt_id: CHEBI:14131
synonym: "1-S-(N-hydroxy-2-phenylethanimidoyl)-1-thio-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Desulfoglucotropeolin" EXACT [KEGG COMPOUND:]
synonym: "desulfoglucotropeolin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXWFHEDNDCNERW-LPUQOGTABR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01069 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17127

[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" EXACT [ChEBI:]
synonym: "2-phenylethylglucosinolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H20NO9S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKIJIGYDFNXSET-FVBUHXTFDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:499-30-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08417 "KEGG COMPOUND"
xref: Beilstein:3746836 "Beilstein Registry Number"
is_a: CHEBI:36452

[Term]
id: CHEBI:31350
name: carbazochrome sodium sulfonate
is_a: CHEBI:24828
is_a: CHEBI:33554
relationship: has_functional_parent CHEBI:31349

[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" EXACT [ChemIDplus:]
synonym: "Cy 3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h54H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHOQEZWSNFNUSY-MSPQJVJNCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:146397-20-8 "CAS Registry Number"
xref: Beilstein:9983652 "Beilstein Registry Number"
is_a: CHEBI:37987
relationship: is_conjugate_acid_of CHEBI:38046
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H40N3O10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOVMUUCAZOFIQP-JAQHCFLCCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37987
is_a: CHEBI:33554

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h56H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGIODCZGPVDROX-MPMZVGHZCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37989
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H42N3O10S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXWLHDCCGVWTDZ-PECDFLKWCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:7330311 "Beilstein Registry Number"
is_a: CHEBI:37989
is_a: CHEBI:33554

[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:33554
is_a: CHEBI:35701

[Term]
id: CHEBI:39006
name: 2-(N-morpholino)ethanesulfonate
def: "A MES that has formula C6H12NO4S." []
synonym: "2-(morpholin-4-yl)ethanesulfonate" EXACT [IUPAC:]
synonym: "2-morpholin-4-ylethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)CCN1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/p-1/fC6H12NO4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXGZJKUKBWWHRA-DTLNSDBVCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3668663 "Beilstein Registry Number"
xref: Gmelin:329231 "Gmelin Registry Number"
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: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" EXACT [IUPAC:]
synonym: "2-(N-MORPHOLINO)-ETHANESULFONIC ACID" EXACT [MSDchem:]
synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]1(CCOCC1)CCS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXGZJKUKBWWHRA-QDQILVOLCH" EXACT InChIKey [ChEBI:]
xref: MSDchem:MES "MSDchem"
is_a: CHEBI:33554
relationship: is_conjugate_acid_of CHEBI:39006
relationship: is_tautomer_of CHEBI:39005
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(-)" EXACT [ChEBI:]
synonym: "TfO(-)" EXACT [ChEBI:]
synonym: "Trifluormethansulfonat" EXACT [ChEBI:]
synonym: "Triflat" EXACT [ChEBI:]
synonym: "CF3O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/p-1/fCF3O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITMCEJHCFYSIIV-IDIVRMNMCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:2806 "Gmelin Registry Number"
xref: Beilstein:1909316 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1/fC5H10NO4S/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFCGFAGUEYAMAO-JWERHVEJCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554

[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])=C4N(CCCCCC(O)=O)c5ccc(cc5C4(C)C)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONFSXJMYWBTTBC-ZGQWZVPSCR" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
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])=C5N(CCCCCC(O)=O)c6ccc(cc6C5(C)C)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWNKYHHWGYBOJU-KTSXDLBNCN" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
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])=C3N(CCCCCC(O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEDORPQPNSDCLJ-CSKMVECVCH" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
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])=C3N(CCCCCC(O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMSXTBKPLVKZPZ-TVVGNCBLCT" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:33554
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)-c4ccccc4)C([H])=C5N(CCCCCC(O)=O)c6ccc(cc6C5(C)C)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNUDNCMOAMXWBY-QZXCXCNPCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
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])=C3N(CCCCCC(O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKFSAJGTFVVEDX-TVVGNCBLCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
is_a: CHEBI:51978

[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(c1C)-c3ccccc3)N(CC)CC)C([H])=C4N(CCCCCC(O)=O)c5ccc(cc5C4(C)C)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWNYFNQFSHZTFP-UBYUDQPVCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
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)chromenium-4-yl]penta-2,4-dien-1-ylidene}-1-(5-carboxypentyl)-3,3-dimethylindoline-5-sulfonate" EXACT IUPAC_NAME [IUPAC:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDQUODNBHKNYAC-KTSXDLBNCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51978
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSUNDTMFNNPYFK-QZXCXCNPCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51978
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXGJVSDFWOMWKJ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:35285
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52038
name: DY-480XL
def: "A pyridinium salt 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWKHECGJHWMWTB-PKRZOPRNCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38188
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52039
name: DY-485XL
def: "A pyridinium salt 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDKDKIZVZVKGTP-LBOYIXSDCW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38188
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITOJDWVAIOLCMZ-PKRZOPRNCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:38188
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCTKCVWZEGPPCK-LNNLXFCOCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
is_a: CHEBI:35285

[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: "Alexa Fluor 405 carboxylic acid, succinimidyl ester" EXACT [ChEBI:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H21N2O15S3.3C6H16N/h;3*7H/q-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLDSMZIBHYTPPR-WZGJSXEHCL" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
relationship: has_parent_hydride CHEBI:39106
is_a: CHEBI:33554
relationship: has_part CHEBI:45791
is_a: CHEBI:46850

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H48N2O12S3/h42H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNVPTVBOZDYWJL-PZPRNTCLCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H11N2O11S2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWJHMOVSIFSCKQ-TWLDAVBLCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:42492

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H27F3NO9S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGZAMNKHXVUYLI-CUWVDUPPCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38445
is_a: CHEBI:38275
relationship: has_role CHEBI:51217
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" EXACT [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(OC(=O)C=C3C(F)(F)F)cc2C1CCCCCC(=O)ON4C(=O)CCC4=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H27F3NO9S.C6H16N/h;7H/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSCSIUDRPJQHTM-XUIVVABDCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38037
is_a: CHEBI:38445
is_a: CHEBI:38275
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:45791
relationship: has_part CHEBI:52791

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H45N2O9S2/h39H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJTQASBWGKXGQP-YLJVHBRTCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H47N2O9S2/h40H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDIIPKBJLVGAQB-SQZNJJGDCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H45N2O9S2/h41H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEZIPWNLFSPNKN-XJLCVNSVCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H49N2O9S2/h43H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIJLEYBNUJYTPK-YDRSHPAXCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H45N2O9S2/h45H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUBMAAKLVCZOOD-ZHLCYOAMCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H45N2O9S2/h39H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKHCUIVOUVDSDS-YLJVHBRTCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H47N2O9S2/h41H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHBJDLINWYCBBT-PHCPVOBNCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H43N2O9S2/h42H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCQHXXGZKXIVIT-ZMJQBKNOCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H51N2O9S2/h45H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFSBZTYYAVSYOD-KZMDREEKCW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H47N2O9S2/h47H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDUPAVSAWSACQJ-MIKWAQSXCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H7O10S3/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBJOZRVSMLPASY-MEGQBOSJCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4057573 "Beilstein Registry Number"
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H33N2O7S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNZDMJUSJBQBQL-UZNQDYNTCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52868
name: lucifer yellow anion
def: "An anionic fluorescent dye derived from 4-amino-1,8-naphthalimide." []
synonym: "lucifer yellow(2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H8N4O9S2/h16H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWLXPDSCKRCNGX-YGWCMLPFCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:40071

[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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H32N3O6S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKDUSRXOWAXOCO-OOARLYMFCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H40N2O11S3/h41H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNIXKWSQYBOVOD-NLVFSZHRCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H38N2O11S3/h39H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXGQVXOCXMCBNP-DBUQUZITCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H42N2O11S3/h39H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWDVADZFOIKVNO-KAKLLHKOCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:37960
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H40N2O11S3/h37H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAONPJMZYMANRD-IZCWVDSUCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H35IN3O7S2/h36H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQHQZAMFRVIDKW-ZJIYAXKJCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
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: "(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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H37IN3O7S2/h38H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKEAUPFBSDWWTF-PHLBOACOCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
is_a: CHEBI:52840
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "SNIR4 anion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H36IN3O10S3/h38H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNQRIBYFMMSWCZ-RUPYFWSCCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H25N2O7S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPNXPMVQMFVPTF-NHCCGWQJCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC68H101N3O14PS2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JALOZFRSAHEMML-OYVHYGFQCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52157
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC68H101N3O14PS2.C6H16N/h;7H/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLENCXDZIZEKQI-YYIAOWBXCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52157
relationship: has_role CHEBI:51217
is_a: CHEBI:46850
relationship: has_part CHEBI:52923

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H12N2O11S2/h24H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWJHMOVSIFSCKQ-GRMVCCQTCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H12N2O11S2/h24H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVIJCAVEXNFXIS-GRMVCCQTCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC46H45Cl3N4O14S3/h50H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGUZJJWHMIUOBS-MGDUSMSFCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC46H45Cl3N4O14S3.2C6H16N/h50H;2*7H/q-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKYXNIZPVRWSAB-ZWSBYXCKCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38164
is_a: CHEBI:46850
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:45791
relationship: has_part CHEBI:52955

[Term]
id: CHEBI:52967
name: magnesium orange G(2-)
def: "A cationic fluorescent dye derived from a bis-sulfonated phenylazonaphthalene." []
synonym: "magnesium orange G dication" EXACT [ChEBI:]
synonym: "7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate--water (1/8)" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium orange G cation" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;;;;;;;/fC16H10N2O7S2.8H2O/q-2;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKSIMRHXTXQDQT-DLJTYDFDDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37533
relationship: has_role CHEBI:51217
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" EXACT [SUBMITTER:]
synonym: "polystyrenesulfonate" EXACT [SUBMITTER:]
synonym: "PSS" EXACT [SUBMITTER:]
synonym: "poly(styrene sulfonate)" EXACT [SUBMITTER:]
synonym: "C8H7O3S" RELATED FORMULA [ChEBI:]
xref: Beilstein:10779809 "Beilstein Registry Number"
xref: Beilstein:8401260 "Beilstein Registry Number"
xref: Beilstein:9384118 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC20H17N3O11S3/h21H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INOIOAWTVPHTCJ-VUWCCETRDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:8812268 "Beilstein Registry Number"
is_a: CHEBI:33554
is_a: CHEBI:37533
is_a: CHEBI:35850
relationship: has_role CHEBI:37958

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC26H21N5O19S6/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTKRGWXWWWNPKU-BVLGAXAIDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:8182595 "Beilstein Registry Number"
is_a: CHEBI:33554
is_a: CHEBI:35850
is_a: CHEBI:48960
relationship: has_role CHEBI:37958

[Term]
id: CHEBI:55384
name: camphorsulfonate anion
def: "The conjugate base of camphorsulfonic acid." []
synonym: "2-oxobornane-10-sulphonate" EXACT [ChEBI:]
synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxobornane-10-sulfonate" EXACT [ChEBI:]
synonym: "C10H15O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC1(CS([O-])(=O)=O)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-PFLCVWEXCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3909522 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-JHLSRULYDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3653224 "Beilstein Registry Number"
is_a: CHEBI:55384
relationship: is_enantiomer_of CHEBI:55407
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" EXACT [ChEBI:]
synonym: "C10H15O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(CS([O-])(=O)=O)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-HXTKUNLMDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3909523 "Beilstein Registry Number"
is_a: CHEBI:55384
relationship: is_enantiomer_of CHEBI:55408
relationship: is_conjugate_base_of CHEBI:55401

[Term]
id: CHEBI:9729
name: trimethaphan camsylate
alt_id: CHEBI:335211
def: "The (R)-camphorsulfonate salt of trimethaphan." []
synonym: "Trimethaphan 10-camphorsulfonate" EXACT [ChemIDplus:]
synonym: "cansilato de trimetafano" EXACT INN [ChemIDplus:]
synonym: "d-3,4-(1',3'-Dibenzyl-2'-ketoimidazolido)-1,2-trimethylenethiophanium d-camphorsulfonate" EXACT [ChemIDplus:]
synonym: "Trimetaphan camphorsulfonate" EXACT [ChemIDplus:]
synonym: "trimetaphan camsilate" EXACT INN [KEGG DRUG:]
synonym: "trimethaphan camphorsulphonate" EXACT [ChEBI:]
synonym: "Trimethaphan camphorsulfonate" EXACT [ChemIDplus:]
synonym: "1,3-Dibenzyldecahydro-2-oxo-imidazo(4,5-c)thieno(1,2-a)thiolium 2-oxo-10-boranesulfonate" EXACT [ChemIDplus:]
synonym: "trimetaphani camsilas" EXACT INN [ChemIDplus:]
synonym: "Trimetaphan camsilate" EXACT [ChemIDplus:]
synonym: "Trimetaphan camsylate" EXACT [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)" EXACT [ChemIDplus:]
synonym: "1,3-Dibenzyldecahydro-2-oxoimidazo(4,5-c)thieno(1,2-a)thiolium 10-camphorsulfonate" EXACT [ChemIDplus:]
synonym: "camsilate de trimetaphan" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H25N2OS.C10H15O4S/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HALWUDBBYKMYPW-OLPBHKHEDN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6196640 "PubMed citation"
xref: KEGG DRUG:D00612 "KEGG DRUG"
xref: Beilstein:4114455 "Beilstein Registry Number"
xref: ChemIDplus:68-91-7 "CAS Registry Number"
is_a: CHEBI:55339
relationship: has_part CHEBI:9728
relationship: has_part CHEBI:55407

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H11O4S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-NTOPLQTCDW" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H11O4S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-ZULNKMEEDA" EXACT 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" EXACT [ChEBI:]
synonym: "C19H11Cl4N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H11Cl4N2O5S/h24-25H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKUMTCOTMQPYTQ-HMLZUBJGCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33554
relationship: is_conjugate_base_of CHEBI:59246

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H8O11S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIWNCXQGSYSVIR-XBZNIUGJCE" EXACT 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: "dioxidosulfidosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxido-1kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiosulfite" EXACT [IUPAC:]
synonym: "sulfurothioite" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2S](2-)" EXACT [IUPAC:]
synonym: "O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([S-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-2/fO2S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-REGRBPRQCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:239728 "Gmelin Registry Number"
is_a: CHEBI:33482
relationship: is_conjugate_base_of CHEBI:35944
is_a: CHEBI:48154

[Term]
id: CHEBI:29392
name: disulfanediolate(2-)
def: "An organic disulfide that has formula O2S2." []
synonym: "[OSSO](2-)" EXACT [ChEBI:]
synonym: "disulfane-1,2-bis(olate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(oxidosulfate)(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OSSO(2-)" EXACT [IUPAC:]
synonym: "O2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]SS[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H/p-2/fO2S2/h1-2h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JARODAOQOSWMRF-LNQHMWRPCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:239573 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "hydrogen disulfanediolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidooxidodisulfate(S--S)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSSO(-)" EXACT [IUPAC:]
synonym: "HO2S2" RELATED FORMULA [ChEBI:]
synonym: "OSS[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H/p-1/fHO2S2/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JARODAOQOSWMRF-GWRRRTKVCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:2379829 "Gmelin Registry Number"
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)](-)" EXACT [IUPAC:]
synonym: "dioxidosulfanidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(S)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1/fHO2S2/h3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-STDMJSODCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35944
relationship: is_tautomer_of CHEBI:35945

[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](-)" EXACT [IUPAC:]
synonym: "HO2S2" RELATED FORMULA [ChEBI:]
synonym: "OS([S-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/p-1/fHO2S2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-UDXUOXHRCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35944
relationship: is_tautomer_of CHEBI:35943

[Term]
id: CHEBI:29251
name: disulfite
def: "A sulfur oxide that has formula O5S2." []
synonym: "disulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "metabisulfite" EXACT [ChemIDplus:]
synonym: "pentaoxido-1kappa(3)O,2kappa(2)O-disulfate(S--S)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O(O)2SS(O)O](2-)" EXACT [IUPAC:]
synonym: "[S2O5](2-)" EXACT [IUPAC:]
synonym: "O5S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/p-2/fO5S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBZKQQHYRPRKNJ-COALPWQRCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23134-05-6 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "mu-peroxido-bis(trioxidosulfate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[O3SOOSO3](2-)" EXACT [IUPAC:]
synonym: "peroxydisulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O8S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)OOS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2/fO8S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRKICGRDRMAZLK-OIIIRPRECR" EXACT 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: "sulfanolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSO(-)" EXACT [IUPAC:]
synonym: "[SHO](-)" EXACT [IUPAC:]
synonym: "hydridooxidosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOS" RELATED FORMULA [ChEBI:]
synonym: "[H]S[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2OS/c1-2/h1-2H/p-1/fHOS/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVEZZJVBDQCTEF-MYRJKAHZCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:239436 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "S-alkyl thiosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)S[*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29289
is_a: CHEBI:33482
is_a: CHEBI:25696

[Term]
id: CHEBI:33488
name: selenium oxoanion
synonym: "selenium oxoanions" EXACT [ChEBI:]
synonym: "oxoanions of selenium" EXACT [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" EXACT [MSDchem:]
synonym: "tetraoxidoselenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeO4](2-)" EXACT [IUPAC:]
synonym: "selenate" EXACT [UniProt:]
synonym: "selenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4Se" RELATED FORMULA [ChEBI:]
synonym: "[O-][Se]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4Se/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYHFIVBSNOWOCQ-VMRORRRTCU" EXACT InChIKey [ChEBI:]
xref: MSDchem:SE4 "MSDchem"
xref: ChemIDplus:14124-68-6 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "hydroxidotrioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeO3(OH)](-)" EXACT [IUPAC:]
synonym: "hydrogenselenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4Se" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Se]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4Se/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYHFIVBSNOWOCQ-RRWCMITKCL" EXACT 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: "[SeO3](2-)" EXACT [IUPAC:]
synonym: "selenite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenit" EXACT [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 [UniProt:]
synonym: "Selenite" EXACT [KEGG COMPOUND:]
synonym: "O3Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][Se]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2/fO3Se/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCAHWIHFGHIESP-YDERIHRJCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14124-67-5 "CAS Registry Number"
xref: Gmelin:100833 "Gmelin Registry Number"
xref: UM-BBD:c0741 "UM-BBD compID"
xref: KEGG COMPOUND:C05684 "KEGG COMPOUND"
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-)" EXACT [IUPAC:]
synonym: "hydrogen selenite" EXACT [ChemIDplus:]
synonym: "hydroxidodioxidoselenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeO2(OH)](-)" EXACT [IUPAC:]
synonym: "HSeO3(-)" EXACT [IUPAC:]
synonym: "HO3Se" RELATED FORMULA [ChEBI:]
synonym: "O[Se]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3Se/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCAHWIHFGHIESP-DLNGBDPCCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:164165 "Gmelin Registry Number"
xref: ChemIDplus:20638-10-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "tellurium oxoanions" EXACT [ChEBI:]
synonym: "tellurium oxoanion" EXACT [ChEBI:]
is_a: CHEBI:33485
is_a: CHEBI:33305

[Term]
id: CHEBI:30464
name: tellurate
def: "A tellurium oxoanion that has formula O4Te." []
synonym: "tetraoxotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO4](2-)" EXACT [IUPAC:]
synonym: "tellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeO4(2-)" EXACT [IUPAC:]
synonym: "tetraoxotellurate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4Te" RELATED FORMULA [ChEBI:]
synonym: "[O-][Te]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4Te/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHGGEBRKUWZHEK-FCFZYSEMCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:100877 "Gmelin Registry Number"
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-))" EXACT [ChemIDplus:]
synonym: "TeO3(2-)" EXACT [IUPAC:]
synonym: "[TeO3](2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2/fO3Te/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SITVSCPRJNYAGV-NAGLUXQVCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15852-22-9 "CAS Registry Number"
xref: Gmelin:100741 "Gmelin Registry Number"
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)](-)" EXACT [IUPAC:]
synonym: "HTeO3(-)" EXACT [IUPAC:]
synonym: "HO3Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-1/fHO3Te/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SITVSCPRJNYAGV-JMRLXCDJCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:323330 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "hydroxidotrioxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO3(OH)](-)" EXACT [IUPAC:]
synonym: "hydrogentellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/p-1/fHO4Te/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHGGEBRKUWZHEK-DWMPLTQLCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:323795 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "orthotellurate ions" EXACT [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-)" EXACT [IUPAC:]
synonym: "hexaoxidotellurate(6-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO6](6-)" EXACT [IUPAC:]
synonym: "O6Te" RELATED FORMULA [ChEBI:]
synonym: "[O-][Te]([O-])([O-])([O-])([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-6/fO6Te/h1-6h/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-JNHMTZGHCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:260417 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "hydroxidopentaoxidotellurate(5-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO5(OH)](5-)" EXACT [IUPAC:]
synonym: "HO6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])([O-])([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-5/fHO6Te/h1-5h/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-GUTNBDQVCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:324847 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[TeO4(OH)2](4-)" EXACT [IUPAC:]
synonym: "dihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])([O-])([O-])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-4/fH2O6Te/h1-4h/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-MPNFLNLUCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:324848 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "H3TeO6(3-)" EXACT [IUPAC:]
synonym: "trihydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])([O-])(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-3/fH3O6Te/h1-3h/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-IHSULLHMCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:324850 "Gmelin Registry Number"
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: "H4TeO6(2-)" EXACT [IUPAC:]
synonym: "tetrahydroxidodioxidotellurate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeO2(OH)4](2-)" EXACT [IUPAC:]
synonym: "H4O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])([O-])(O[H])(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-2/fH4O6Te/h1-2h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-CVVKSIKQCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:324851 "Gmelin Registry Number"
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](-)" EXACT [IUPAC:]
synonym: "pentahydrogen orthotellurate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentahydroxidooxidotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5TeO6(-)" EXACT [IUPAC:]
synonym: "H5O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([O-])(O[H])(O[H])(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H/p-1/fH5O6Te/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-JYZLEKGCCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:240158 "Gmelin Registry Number"
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" EXACT [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" EXACT [IUPAC:]
synonym: "[B2(O2)2(OH)4](2-)" EXACT [IUPAC:]
synonym: "tetrahydroxidodi-mu-peroxido-diborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(OH)2B(mu-OO)2B(OH)2](2-)" EXACT [ChEBI:]
synonym: "H4B2O8" RELATED FORMULA [ChEBI:]
synonym: "O[B-]1(O)OO[B-](O)(O)OO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNIJRIIGBGFYHF-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:101759 "Gmelin Registry Number"
is_a: CHEBI:33619

[Term]
id: CHEBI:22909
name: borate ion
synonym: "borate ions" EXACT [ChEBI:]
synonym: "borate ion" EXACT [ChEBI:]
synonym: "borate anions" EXACT [ChEBI:]
is_a: CHEBI:33619

[Term]
id: CHEBI:22908
name: borate
def: "A borate ion that has formula BO3." []
synonym: "trioxoborate(III) anion" EXACT [ChEBI:]
synonym: "BO3(3-)" EXACT [IUPAC:]
synonym: "[BO3](3-)" EXACT [IUPAC:]
synonym: "trioxoborate(3-) ion" EXACT [ChEBI:]
synonym: "borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxidoborate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "borate ion" RELATED [ChEBI:]
synonym: "(BO3)3-" EXACT [ChEBI:]
synonym: "BO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]B([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BO3/c2-1(3)4/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTBUEUYNUDRHOZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:164057 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "hydrogenborate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BO2(OH)](2-)" EXACT [IUPAC:]
synonym: "hydroxidodioxidoborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BHO3/c2-1(3)4/h2H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSSGFLRDNVXLHY-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:674511 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "dihydrogen(trioxidoborate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BO(OH)2](-)" EXACT [IUPAC:]
synonym: "dihydroxidooxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([O-])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH2O3/c2-1(3)4/h2-3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=URSLCTBXQMKCFE-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:49252 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "tetrahydroxyboranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydroxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[B(OH)4](-)" EXACT [ChEBI:]
synonym: "B(OH)4(-)" EXACT [ChEBI:]
synonym: "tetrahydroxoborate" EXACT [ChEBI:]
synonym: "BH4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[B-](O[H])(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH4O4/c2-1(3,4)5/h2-5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCFLOKKYWBPKFN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MSDchem:BO4 "MSDchem"
xref: Gmelin:1966 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "boron oxide anion" EXACT [NIST Chemistry WebBook:]
synonym: "catena-poly[(oxidoborate-mu-oxido)(1-)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "-(-B(O(-))O-)-n(n-)" EXACT [IUPAC:]
synonym: "B3O7" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/B3O7/c4-1(5)9-3(8)10-2(6)7/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGKQNTOXCAGWRY-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14100-65-3 "CAS Registry Number"
xref: Gmelin:1047 "Gmelin Registry Number"
is_a: CHEBI:33619

[Term]
id: CHEBI:38889
name: tetraborate(2-)
def: "A boron oxoanion that has formula B4H4O9." []
synonym: "[B4O5(OH)4](2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B4H4O9/c5-1-9-3(7)11-2(6)12-4(8,10-1)13-3/h5-8H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNWLUPCUVMABOY-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:306362 "Gmelin Registry Number"
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: "hydroperoxy(trihydroxy)boranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[B(OH)3(OOH)](-)" EXACT [ChEBI:]
synonym: "BH4O5" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[B-](O[H])(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH4O5/c2-1(3,4)6-5/h2-5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCLALKWXQGIYAS-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:305570 "Gmelin Registry Number"
is_a: CHEBI:33619
relationship: has_functional_parent CHEBI:33118

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEIYDRPAWIMINR-ZDKANEFWBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61230-25-9 "CAS Registry Number"
xref: Beilstein:5801225 "Beilstein Registry Number"
is_a: CHEBI:25105
is_a: CHEBI:33619

[Term]
id: CHEBI:35405
name: transition element oxoanion
synonym: "transition metal oxoanions" EXACT [ChEBI:]
synonym: "transition metal oxoanion" EXACT [ChEBI:]
synonym: "transition element oxoanions" EXACT [ChEBI:]
is_a: CHEBI:35406
is_a: CHEBI:33861

[Term]
id: CHEBI:35402
name: chromium oxoanion
synonym: "oxoanions of chromium" EXACT [ChEBI:]
synonym: "chromium oxoanion" EXACT [ChEBI:]
synonym: "chromium oxoanions" EXACT [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-)" EXACT [MolBase:]
synonym: "tetraoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO4(2-)" EXACT [IUPAC:]
synonym: "tetraoxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxochromate(2-)" EXACT [IUPAC:]
synonym: "chromate(VI)" EXACT [ChemIDplus:]
synonym: "tetraoxochromate(VI)" EXACT [IUPAC:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.4O/q;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCDOYSPFYFSLEW-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:11104-59-9 "CAS Registry Number"
xref: MolBase:125 "MolBase"
xref: Gmelin:2047 "Gmelin Registry Number"
xref: ChemIDplus:13907-45-4 "CAS Registry Number"
xref: ChEBI:c0803 "UM-BBD compID"
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" EXACT [IUPAC:]
synonym: "[CrO3(OH)](-)" EXACT [ChEBI:]
synonym: "HCrO4(-)" EXACT [IUPAC:]
synonym: "hydrogen(tetraoxidochromate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrHO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Cr]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fCr.HO.3O/h;1h;;;/qm;-1;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNQOSLDJBAESSM-TZKQFMJHCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:81997 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "dichromate ion(2-)" EXACT [ChemIDplus:]
synonym: "dichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr2O7(2-)" EXACT [IUPAC:]
synonym: "mu-oxo-hexaoxodichromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxido-bis(trioxidochromate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bichromate" EXACT [ChemIDplus:]
synonym: "dichromate" EXACT [ChemIDplus:]
synonym: "[Cr2O7](2-)" EXACT [ChEBI:]
synonym: "Cr2O7" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cr.7O/q;;;;;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOCTUWSJJQCPFX-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:26867 "Gmelin Registry Number"
xref: ChemIDplus:13907-47-6 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "[(HO)Cr(O)2OCr(O)3](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cr.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1/f2Cr.HO.6O/h;;1h;;;;;;/q;m;-1;;;;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKFPJYCOKVCPLO-SQQWBYLUCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:130921 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "dioxidodiperoxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxidodiperoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO2(O2)2(2-)" EXACT [IUPAC:]
synonym: "CrO6" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]123([O-])OO1.O2O3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.2O2.2O/c;2*1-2;;/q+4;2*-2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBAUUEYIXVBDCT-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:325007 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "tetraoxidochromate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxidochromate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CrO4](4-)" EXACT [MolBase:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]([O-])([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.4O/q;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYVFBYBBZYEYBE-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:532728 "Gmelin Registry Number"
xref: MolBase:1207 "MolBase"
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-)" EXACT [MolBase:]
synonym: "tetraoxidochromate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO4(3-)" EXACT [IUPAC:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Cr]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.4O/q;;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WELXZVMWQRCCSV-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: MolBase:262 "MolBase"
xref: Gmelin:2046 "Gmelin Registry Number"
xref: ChemIDplus:14333-16-5 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[Cr(O2)4](3-)" EXACT [MolBase:]
synonym: "CrO8" RELATED FORMULA [ChEBI:]
synonym: "O1O[Cr-3]112345OO1.O2O3.O4O5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.4O2/c;4*1-2/q+5;4*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKLYJJNCXDGZPX-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: MolBase:135 "MolBase"
xref: Gmelin:27100 "Gmelin Registry Number"
is_a: CHEBI:35402
is_a: CHEBI:48235

[Term]
id: CHEBI:35118
name: manganese oxoanion
synonym: "manganese oxoanions" EXACT [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](-)" EXACT [MolBase:]
synonym: "permanganate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MnO4(-)" EXACT [IUPAC:]
synonym: "tetraoxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Permanganat" EXACT [ChEBI:]
synonym: "permanganate ion" EXACT [ChEBI:]
synonym: "Manganat(VII)" EXACT [ChEBI:]
synonym: "tetraoxomanganate(1-)" EXACT [IUPAC:]
synonym: "tetraoxomanganate(VII)" EXACT [IUPAC:]
synonym: "MnO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mn](=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.4O/q;;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPDODHDPVPPRDJ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14333-13-2 "CAS Registry Number"
xref: MolBase:20 "MolBase"
xref: Gmelin:2044 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "manganate ion" EXACT [ChEBI:]
synonym: "tetraoxomanganate(2-) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxomanganate(VI) anion" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO4](2-)" EXACT [MolBase:]
synonym: "manganate" EXACT [IUPAC:]
synonym: "Manganat(VI)" EXACT [ChEBI:]
synonym: "tetraoxidomanganate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MnO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mn]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.4O/q;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBSANEJBGMCTBH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: MolBase:14 "MolBase"
xref: ChemIDplus:14333-14-3 "CAS Registry Number"
xref: Gmelin:2043 "Gmelin Registry Number"
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: "Manganat(V)" EXACT [ChEBI:]
synonym: "tetraoxidomanganate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hypomanganat" EXACT [ChEBI:]
synonym: "manganate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MnO4(3-)" EXACT [IUPAC:]
synonym: "[MnO4](3-)" EXACT [MolBase:]
synonym: "MnO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mn]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.4O/q;;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFYHRLFROMBLKN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MolBase:16 "MolBase"
xref: Gmelin:2042 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQNFPAGRZQMGFB-XLIIDUSNCD" EXACT 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](-)" EXACT [IUPAC:]
synonym: "dihydrogen(tetraoxidomanganate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxidodioxidomanganate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2MnO4(-)" EXACT [IUPAC:]
synonym: "H2MnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn]([O-])(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;-1/p-2/fMn.2HO.2O/h;2*1h;;/qm;2*-1;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTINEGZUBCMJDR-WSDCGFLDCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:277886 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "HMnO3(2-)" EXACT [IUPAC:]
synonym: "HMnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;2*-1/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJZDFHKXMSLDAO-GRYMSWLYCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:277883 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "Vanadate" EXACT [KEGG COMPOUND:]
synonym: "vanadium oxoanion" EXACT [ChEBI:]
xref: KEGG COMPOUND:C00754 "KEGG COMPOUND"
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)" EXACT [ChEBI:]
synonym: "[V10O28](6-)" EXACT [ChEBI:]
synonym: "DECAVANADATE" EXACT [MSDchem:]
synonym: "octacosaoxodecavanadate(V)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/28O.10V/q;;;;;;;;;;;;;;;;;;;;;;6*-1;;;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSBWBKHFRWKREF-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MSDchem:DVT "MSDchem"
xref: Gmelin:113195 "Gmelin Registry Number"
xref: Gmelin:65002 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "O12V4" RELATED FORMULA [ChEBI:]
synonym: "[O-][V]1(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/12O.4V/q;;;;;;;;4*-1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACTPEXQBEHJTBO-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:4584 "Gmelin Registry Number"
xref: MSDchem:V4O "MSDchem"
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-)" EXACT [IUPAC:]
synonym: "[V3O10](5-)" EXACT [IUPAC:]
synonym: "O10V3" RELATED FORMULA [ChEBI:]
synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/10O.3V/q;;;;;5*-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYJCRULIKZOYEL-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:604296 "Gmelin Registry Number"
is_a: CHEBI:30528

[Term]
id: CHEBI:53340
name: polyvanadate
def: "A compound composed of linked vanadate units." []
synonym: "polyvanadates" EXACT [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" EXACT [ChEBI:]
synonym: "TETRAMETAVANADATE" EXACT [MSDchem:]
synonym: "O13V4" RELATED FORMULA [ChEBI:]
synonym: "[O-][V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])(=O)O[V]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/13O.4V/q;;;;;;;6*-1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXIADNYSXBZKBU-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:334239 "Gmelin Registry Number"
xref: MSDchem:VO3 "MSDchem"
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" EXACT [MSDchem:]
synonym: "tetraoxidovanadate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "orthovanadate" EXACT [ChEBI:]
synonym: "VO4(3-)" EXACT [IUPAC:]
synonym: "vanadate" EXACT [ChemIDplus:]
synonym: "tetraoxovanadate(V)" EXACT [ChEBI:]
synonym: "tetraoxovanadate(3-)" EXACT [ChEBI:]
synonym: "ortho-Vanadate" EXACT [KEGG COMPOUND:]
synonym: "[VO4](3-)" EXACT [MolBase:]
synonym: "O4V" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][V]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4O.V/q;3*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSGOVYNHVSXFFJ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: MSDchem:VO4 "MSDchem"
xref: KEGG COMPOUND:C11627 "KEGG COMPOUND"
xref: MolBase:48 "MolBase"
xref: ChemIDplus:14333-18-7 "CAS Registry Number"
xref: COMe:MOL000160 "COMe"
xref: KEGG COMPOUND:14333-18-7 "CAS Registry Number"
xref: Gmelin:2106 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "hydroxidotrioxidovanadate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[VO3(OH)](2-)" EXACT [IUPAC:]
synonym: "hydrogen vanadate(V)" EXACT [ChEBI:]
synonym: "[V(OH)O3](2-)" EXACT [MolBase:]
synonym: "hydrogen(tetraoxidovanadate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4V" RELATED FORMULA [ChEBI:]
synonym: "[H]O[V]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O.3O.V/h1H2;;;;/q;;2*-1;+1/p-1/fHO.3O.V/h1h;;;;/q-1;;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFDNVQLJBWZOME-AGQXNAPUCG" EXACT InChIKey [ChEBI:]
xref: MolBase:50 "MolBase"
xref: Gmelin:2108 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "[V(OH)2O2](-)" EXACT [MolBase:]
synonym: "[VO2(OH)2](-)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2H2O.2O.V/h2*1H2;;;/q;;;-1;+2/p-2/f2HO.2O.V/h2*1h;;;/q2*-1;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFEYTWVSRDLPLE-XUVHNMTECM" EXACT InChIKey [ChEBI:]
xref: Gmelin:2109 "Gmelin Registry Number"
xref: MolBase:53 "MolBase"
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" EXACT [ChEBI:]
is_a: CHEBI:35405
is_a: CHEBI:35202

[Term]
id: CHEBI:36264
name: molybdate
alt_id: CHEBI:6967
alt_id: CHEBI:25368
alt_id: CHEBI:404354
def: "A molybdenum oxoanion that has formula MoO4." []
synonym: "[MoO4](2-)" EXACT [MolBase:]
synonym: "MOLYBDATE ION" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.4O/q;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEFBJEMVZONFCJ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:MOO "MSDchem"
xref: KEGG COMPOUND:C06232 "KEGG COMPOUND"
xref: ChemIDplus:14259-85-9 "CAS Registry Number"
xref: MolBase:230 "MolBase"
xref: Gmelin:2155 "Gmelin Registry Number"
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)](-)" EXACT [ChEBI:]
synonym: "hydrogen molybdate" EXACT [IUPAC:]
synonym: "hydrogen(tetraoxidomolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMoO4(-)" EXACT [ChEBI:]
synonym: "HMoO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1/fMo.HO.3O/h;1h;;;/qm;-1;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIBXJCYCRLUCEJ-MTVJGLBVCE" EXACT 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-)" EXACT [IUPAC:]
synonym: "mu-oxo-hexaoxodimolybdate(VI)" EXACT [IUPAC:]
synonym: "[Mo2O7](2-)" EXACT [ChEBI:]
synonym: "Mo2O7(2-)" EXACT [IUPAC:]
synonym: "Mo2O7" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mo](=O)(=O)O[Mo]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Mo.7O/q;;;;;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=APHWKGWBFHQXIT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:27028 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "hydrogen(heptaoxidodimolybdate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(HO)Mo(O)2OMo(O)3](-)" EXACT [ChEBI:]
synonym: "HMo2O7" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo](=O)(=O)O[Mo]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Mo.H2O.6O/h;;1H2;;;;;;/q;+1;;;;;;;-1/p-1/f2Mo.HO.6O/h;;1h;;;;;;/q;m;-1;;;;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYPPOHOXBAIXMW-XOHTUMKSCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1947025 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35405
is_a: CHEBI:35233

[Term]
id: CHEBI:46502
name: tungstate
alt_id: CHEBI:404380
alt_id: CHEBI:46497
alt_id: CHEBI:30518
def: "A tungsten oxoanion that has formula O4W." []
synonym: "TUNGSTATE(VI)ION" EXACT [MSDchem:]
synonym: "tetraoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "wolframate" EXACT [ChEBI:]
synonym: "[WO4](2-)" EXACT [MolBase:]
synonym: "Wolframat" EXACT [ChEBI:]
synonym: "tetraoxidotungstate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4W" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4O.W/q;;2*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBYZMCDFOULPGH-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:WO4 "MSDchem"
xref: Gmelin:2540 "Gmelin Registry Number"
xref: MolBase:529 "MolBase"
xref: ChemIDplus:14311-52-5 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "[WO3(OH)](-)" EXACT [ChEBI:]
synonym: "hydrogen(tetraoxidotungstate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO4W" RELATED FORMULA [ChEBI:]
synonym: "[H]O[W]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O.3O.W/h1H2;;;;/q;;;-1;+1/p-1/fHO.3O.W/h1h;;;;/q-1;;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGUPUDUDXSOSNF-OVGOHYHQCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:26402 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "pentaoxidotungstate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentaoxidotungstate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentaoxowolframate(4-)" EXACT [ChEBI:]
synonym: "O5W" RELATED FORMULA [ChEBI:]
synonym: "[O-][W]([O-])([O-])([O-])=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: Gmelin:1455060 "Gmelin Registry Number"
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" EXACT [MSDchem:]
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=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: MSDchem:WO5 "MSDchem"
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=1/5O.W/q;4*-1;" RELATED InChI [ChEBI:]
synonym: "InChIKey=FQOJREPIEDNPMZ-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: Gmelin:325165 "Gmelin Registry Number"
is_a: CHEBI:46637

[Term]
id: CHEBI:37242
name: rhenium oxoanion
synonym: "rhenium oxoanions" EXACT [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: "tetraoxidorhenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraoxorhenate(VII)" EXACT [IUPAC:]
synonym: "tetraoxorhenate(1-)" EXACT [IUPAC:]
synonym: "perrhenate" EXACT [ChemIDplus:]
synonym: "[ReO4](-)" EXACT [MolBase:]
synonym: "ReO4(-)" EXACT [IUPAC:]
synonym: "PERRHENATE" EXACT [MSDchem:]
synonym: "O4Re" RELATED FORMULA [ChEBI:]
synonym: "[O-][Re](=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4O.Re/q;;;-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPWXHJFQOFOBAC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2542 "Gmelin Registry Number"
xref: ChemIDplus:14333-24-5 "CAS Registry Number"
xref: MolBase:118 "MolBase"
xref: MSDchem:REO "MSDchem"
is_a: CHEBI:37242

[Term]
id: CHEBI:37243
name: tetraoxorhenate(2-)
def: "A rhenium oxoanion that has formula O4Re." []
synonym: "tetraoxorhenate(VI)" EXACT [IUPAC:]
synonym: "tetraoxidorhenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ReO4](2-)" EXACT [MolBase:]
synonym: "tetraoxorhenate(2-)" EXACT [IUPAC:]
synonym: "ReO4(2-)" EXACT [IUPAC:]
synonym: "rhenate" EXACT [ChEBI:]
synonym: "O4Re" RELATED FORMULA [ChEBI:]
synonym: "[O-][Re]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4O.Re/q;;2*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRLYFPKUYKFYJE-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:2541 "Gmelin Registry Number"
xref: MolBase:422 "MolBase"
is_a: CHEBI:37242

[Term]
id: CHEBI:36829
name: polyatomic monoanion
synonym: "polyatomic monoanions" EXACT [ChEBI:]
is_a: CHEBI:36830
is_a: CHEBI:33273

[Term]
id: CHEBI:36828
name: pseudohalide anion
synonym: "pseudohalide ions" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudohalogen ion" EXACT [ChEBI:]
synonym: "pseudohalides" EXACT [ChEBI:]
synonym: "pseudohalogen anion" EXACT [ChEBI:]
synonym: "pseudohalide anions" EXACT [ChEBI:]
is_a: CHEBI:36829

[Term]
id: CHEBI:40910
name: azide
alt_id: CHEBI:40904
alt_id: CHEBI:22679
alt_id: CHEBI:448351
def: "A triatomic nitrogen that has formula N3." []
synonym: "AZIDE ION" EXACT [MSDchem:]
synonym: "azide" EXACT [ChEBI:]
synonym: "trinitride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N3(-)" EXACT [IUPAC:]
synonym: "N3" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[N+]=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N3/c1-3-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVRMZWNICZWHMI-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: MSDchem:AZI "MSDchem"
xref: NIST Chemistry WebBook:14343-69-2 "CAS Registry Number"
xref: Gmelin:24977 "Gmelin Registry Number"
is_a: CHEBI:22680
relationship: has_role CHEBI:25355
relationship: is_conjugate_base_of CHEBI:29449
is_a: CHEBI:35108
is_a: CHEBI:36828

[Term]
id: CHEBI:17514
name: cyanide
alt_id: CHEBI:411372
alt_id: CHEBI:41780
alt_id: CHEBI:14038
alt_id: CHEBI:3969
def: "A pseudohalide anion that has formula CN." []
synonym: "CN(-)" EXACT [IUPAC:]
synonym: "Cyanide" EXACT [ChEBI:]
synonym: "Zyanid" EXACT [ChEBI:]
synonym: "nitridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYANIDE ION" EXACT [MSDchem:]
synonym: "cyanide" EXACT [UniProt:]
synonym: "Prussiate" EXACT [KEGG COMPOUND:]
synonym: "Cyanide" EXACT [KEGG COMPOUND:]
synonym: "CN-" RELATED [KEGG COMPOUND:]
synonym: "CN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[C-]#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CN/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFXPMWWXUTWYJX-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:89 "Gmelin Registry Number"
xref: ChemIDplus:57-12-5 "CAS Registry Number"
xref: Beilstein:1900509 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:57-12-5 "CAS Registry Number"
xref: MSDchem:CYN "MSDchem"
xref: KEGG COMPOUND:57-12-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00177 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:18407
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:36856
relationship: has_role CHEBI:38501

[Term]
id: CHEBI:36572
name: cyanide salt
synonym: "cyanide salts" EXACT [ChEBI:]
synonym: "cyanide salt" EXACT [ChEBI:]
is_a: CHEBI:23424
relationship: has_part CHEBI:17514

[Term]
id: CHEBI:33192
name: sodium cyanide
def: "A cyanide salt that has formula CNNa." []
synonym: "Natriumcyanid" EXACT [ChEBI:]
synonym: "Natriumzyanid" EXACT [ChEBI:]
synonym: "NaCN" EXACT [IUPAC:]
synonym: "sodium cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanide of sodium" EXACT [NIST Chemistry WebBook:]
synonym: "CNNa" RELATED FORMULA [ChEBI:]
synonym: "[Na]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CN.Na/c1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTVFYQXEHKQMKO-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3587243 "Beilstein Registry Number"
xref: ChemIDplus:143-33-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:143-33-9 "CAS Registry Number"
xref: Gmelin:1041163 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "Kaliumcyanid" EXACT [ChEBI:]
synonym: "cyanide of potassium" EXACT [NIST Chemistry WebBook:]
synonym: "KCN" EXACT [IUPAC:]
synonym: "Zyankali" EXACT [ChEBI:]
synonym: "CKN" RELATED FORMULA [ChEBI:]
synonym: "[K]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CN.K/c1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUZRZFQHUCKACF-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:647425 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:151-50-8 "CAS Registry Number"
xref: Beilstein:3593645 "Beilstein Registry Number"
xref: ChemIDplus:151-50-8 "CAS Registry Number"
xref: ChemIDplus:4652394 "Beilstein Registry Number"
is_a: CHEBI:36572

[Term]
id: CHEBI:29195
name: cyanate
alt_id: CHEBI:23419
alt_id: CHEBI:410018
alt_id: CHEBI:14037
def: "A pseudohalide anion that has formula CNO." []
synonym: "Cyanat" EXACT [ChEBI:]
synonym: "cyanate ion" EXACT [ChemIDplus:]
synonym: "nitridooxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(N)O](-)" EXACT [IUPAC:]
synonym: "Zyanat" EXACT [ChEBI:]
synonym: "cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "OCN(-)" EXACT [IUPAC:]
synonym: "cyanate" EXACT [UniProt:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "[O-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c2-1-3/h3H/p-1/fCNO/h3h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLJMAIOERFSOGZ-FOLNCTPUCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71000-82-3 "CAS Registry Number"
xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number"
xref: UM-BBD:c0568 "UM-BBD compID"
xref: UM-BBD:661-20-1 "CAS Registry Number"
xref: ChEBI:C01417 "KEGG COMPOUND"
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:29202
relationship: is_conjugate_base_of CHEBI:28024

[Term]
id: CHEBI:36831
name: cyanate salt
synonym: "Cyanatsalze" EXACT [ChEBI:]
synonym: "cyanate salts" EXACT [ChEBI:]
synonym: "cyanate salt" EXACT [ChEBI:]
synonym: "Cyanatsalz" EXACT [ChEBI:]
is_a: CHEBI:23420
relationship: has_part CHEBI:29195

[Term]
id: CHEBI:38904
name: potassium cyanate
def: "A cyanate salt that has formula CKNO." []
synonym: "cyanic acid, potassium salt" EXACT [ChemIDplus:]
synonym: "KOCN" EXACT [IUPAC:]
synonym: "potassium cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaliumzyanat" EXACT [ChEBI:]
synonym: "Kaliumcyanat" EXACT [ChemIDplus:]
synonym: "CKNO" RELATED FORMULA [ChEBI:]
synonym: "[K]OC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO.K/c2-1-3;/h3H;/q;+1/p-1/fCNO.K/h3h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKKCIDNWFBPDBW-RBVIICIACF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3560091 "Beilstein Registry Number"
xref: Gmelin:971593 "Gmelin Registry Number"
xref: Gmelin:21361 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:590-28-3 "CAS Registry Number"
xref: ChemIDplus:590-28-3 "CAS Registry Number"
is_a: CHEBI:36831
relationship: has_role CHEBI:24527

[Term]
id: CHEBI:38906
name: sodium cyanate
def: "A cyanate salt that has formula CNNaO." []
synonym: "NaOCN" EXACT [IUPAC:]
synonym: "cyanic acid, sodium salt" EXACT [ChemIDplus:]
synonym: "Natriumcyanat" EXACT [ChEBI:]
synonym: "sodium cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumzyanat" EXACT [ChEBI:]
synonym: "CNNaO" RELATED FORMULA [ChEBI:]
synonym: "[Na]OC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO.Na/c2-1-3;/h3H;/q;+1/p-1/fCNO.Na/h3h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVCDLGYNFYZZOK-MHCWFZOQCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:917-61-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:917-61-3 "CAS Registry Number"
xref: Beilstein:3655041 "Beilstein Registry Number"
is_a: CHEBI:36831

[Term]
id: CHEBI:18022
name: thiocyanate
alt_id: CHEBI:411371
alt_id: CHEBI:45576
alt_id: CHEBI:24926
alt_id: CHEBI:26954
alt_id: CHEBI:15234
def: "A pseudohalide anion that has formula CNS." []
synonym: "nitridosulfidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N#C-S(-)" EXACT [ChEBI:]
synonym: "[S-C#N](-)" EXACT [ChEBI:]
synonym: "NCS-" EXACT [NIST Chemistry WebBook:]
synonym: "thiocyanate" EXACT [IUPAC:]
synonym: "SCN(-)" EXACT [IUPAC:]
synonym: "nitridothiocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiozyanat" EXACT [ChEBI:]
synonym: "nitridothiocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiocyanate ion (1-)" EXACT [ChemIDplus:]
synonym: "Rhodanid" EXACT [ChEBI:]
synonym: "rhodanide" EXACT [ChEBI:]
synonym: "THIOCYANATE ION" EXACT [MSDchem:]
synonym: "thiocyanate" EXACT [UniProt:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
synonym: "[S-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNS/c2-1-3/h3H/p-1/fCNS/h3h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMZDMBWJUHKJPS-CFTJQRNQCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:302-04-5 "CAS Registry Number"
xref: KEGG COMPOUND:302-04-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:302-04-5 "CAS Registry Number"
xref: Gmelin:1089 "Gmelin Registry Number"
xref: Beilstein:1901207 "Beilstein Registry Number"
xref: MSDchem:SCN "MSDchem"
xref: ChEBI:c0560 "UM-BBD compID"
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:24928
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](-)" EXACT [IUPAC:]
synonym: "SELENOCYANATE ION" EXACT [MSDchem:]
synonym: "nitridoselenidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
synonym: "[Se-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNSe/c2-1-3/h3H/p-1/fCNSe/h3h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRDYSYOERSZTHZ-QSUZJBAYCP" EXACT InChIKey [ChEBI:]
xref: MSDchem:SEK "MSDchem"
xref: ChemIDplus:5749-48-4 "CAS Registry Number"
xref: Gmelin:81789 "Gmelin Registry Number"
xref: Beilstein:3903347 "Beilstein Registry Number"
xref: Beilstein:1848016 "Beilstein Registry Number"
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](-)" EXACT [IUPAC:]
synonym: "tellurocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitridotelluridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNTe" RELATED FORMULA [ChEBI:]
synonym: "[Te-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNTe/c2-1-3/h3H/p-1/fCNTe/h3h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSSLLCCLSQEQDK-QEEYOOTBCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:217394 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "ONC(-)" EXACT [IUPAC:]
synonym: "CNO(-)" EXACT [ChEBI:]
synonym: "carbidooxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "O=N#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CNO/c1-2-3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=USXDFAGDIOXNML-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:239442 "Gmelin Registry Number"
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](-)" EXACT [IUPAC:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
synonym: "S=N#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CNS/c1-2-3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNWCKEGWRGOUEI-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:163971 "Gmelin Registry Number"
xref: Beilstein:3661080 "Beilstein Registry Number"
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](-)" EXACT [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
synonym: "[Se-][N+]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CNSe/c1-2-3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDRNRNMABLNGSP-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36828
relationship: is_conjugate_base_of CHEBI:29776
relationship: is_conjugate_base_of CHEBI:29777

[Term]
id: CHEBI:51518
name: halometallate anion
def: "An anionic coordination entity where halido ligands are coordinated to a metal centre." []
synonym: "halometallate anions" EXACT [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" EXACT [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" EXACT [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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6ClH.Mo/h6*1H;/q;;;;;;+3/p-6/f6Cl.Mo/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVNZPODWIOXHMJ-MROBPQEICB" EXACT InChIKey [ChEBI:]
xref: MolBase:551 "MolBase"
xref: Gmelin:2976 "Gmelin Registry Number"
is_a: CHEBI:35202
is_a: CHEBI:51521

[Term]
id: CHEBI:30119
name: hexachloroplatinate(2-)
alt_id: CHEBI:403256
def: "A platinum coordination entity that has formula Cl6Pt." []
synonym: "[PtCl6](2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6ClH.Pt/h6*1H;/q;;;;;;+4/p-6/f6Cl.Pt/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBFHNZZOZWQQPA-ZYXWQCAHCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:26710 "Gmelin Registry Number"
xref: MolBase:785 "MolBase"
is_a: CHEBI:33862
is_a: CHEBI:51521

[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](-)" EXACT [IUPAC:]
synonym: "WCl6(-)" EXACT [IUPAC:]
synonym: "hexachloridotungstate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexachlorotungstate(V)" EXACT [IUPAC:]
synonym: "hexachlorotungstate(1-)" EXACT [IUPAC:]
synonym: "Cl6W" RELATED FORMULA [ChEBI:]
synonym: "Cl[W-](Cl)(Cl)(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+5/p-6/f6Cl.W/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNKXHWMTBDINCU-BVKAQSPKCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:325639 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[WCl6](2-)" EXACT [MolBase:]
synonym: "hexachlorotungstate(IV)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+4/p-6/f6Cl.W/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUFDJFCAYMBBNV-BVKAQSPKCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:325640 "Gmelin Registry Number"
xref: MolBase:1582 "MolBase"
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-)" EXACT [IUPAC:]
synonym: "tetrachloridocobaltate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Co" RELATED FORMULA [ChEBI:]
synonym: "Cl[Co--](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Co/h4*1H;/q;;;;+2/p-4/f4Cl.Co/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLKRAGJSBZVHDI-KAPXOOOHCR" EXACT InChIKey [ChEBI:]
xref: MolBase:85 "MolBase"
xref: Gmelin:2386 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "tetrachloridocuprate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Cu" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cu--](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Cu/h4*1H;/q;;;;+2/p-4/f4Cl.Cu/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWDWBHOJDWCXAD-FYGCEZCECH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2396 "Gmelin Registry Number"
xref: MolBase:240 "MolBase"
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: "tetrachloroalumanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlCl4](-)" EXACT [MolBase:]
synonym: "tetrachloridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl4(-)" EXACT [IUPAC:]
synonym: "tetrachloroaluminate(1-)" EXACT [IUPAC:]
synonym: "AlCl4" RELATED FORMULA [ChEBI:]
synonym: "Cl[Al-](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.4ClH/h;4*1H/q+3;;;;/p-4/fAl.4Cl/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXILREUWHCQFES-GZNDDGRYCA" EXACT InChIKey [ChEBI:]
xref: MolBase:852 "MolBase"
xref: Gmelin:2297 "Gmelin Registry Number"
is_a: CHEBI:36668
is_a: CHEBI:51521

[Term]
id: CHEBI:30056
name: tetrachloroaurate(1-)
def: "A perchlorometallate anion that has formula AuCl4." []
synonym: "tetrachloridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachloroaurate(III)" EXACT [IUPAC:]
synonym: "tetrachloridoaurate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachloroaurate" EXACT [ChemIDplus:]
synonym: "[AuCl4](-)" EXACT [IUPAC:]
synonym: "AuCl4" RELATED FORMULA [ChEBI:]
synonym: "Cl[Au-](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4ClH/h;4*1H/q+3;;;;/p-4/fAu.4Cl/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDLSFRRYNGEBEJ-GJUOVLCRCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:164448 "Gmelin Registry Number"
xref: ChemIDplus:14337-12-3 "CAS Registry Number"
xref: Gmelin:68787 "Gmelin Registry Number"
xref: MolBase:98 "MolBase"
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-)" EXACT [IUPAC:]
synonym: "tetrachloridocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CdCl4](2-)" EXACT [MolBase:]
synonym: "CdCl4" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cd--](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd.4ClH/h;4*1H/q+2;;;;/p-4/fCd.4Cl/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLQCOXCFFXPODG-QSCAYQTQCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:2439 "Gmelin Registry Number"
xref: MolBase:134 "MolBase"
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(-)" EXACT [IUPAC:]
synonym: "[FeCl4](-)" EXACT [MolBase:]
synonym: "tetrachloridoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe-](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Fe/h4*1H;/q;;;;+3/p-4/f4Cl.Fe/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCQLFHJKDCJBSQ-UJOZAINKCA" EXACT InChIKey [ChEBI:]
xref: MolBase:223 "MolBase"
xref: Gmelin:26231 "Gmelin Registry Number"
is_a: CHEBI:33892
is_a: CHEBI:51521

[Term]
id: CHEBI:30387
name: tetrachloronickelate(2-)
def: "A perchlorometallate anion that has formula Cl4Ni." []
synonym: "tetrachloronickelate(2-)" EXACT [IUPAC:]
synonym: "tetrachloridonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiCl4](2-)" EXACT [IUPAC:]
synonym: "tetrachloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Ni" RELATED FORMULA [ChEBI:]
synonym: "Cl[Ni--](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Ni/h4*1H;/q;;;;+2/p-4/f4Cl.Ni/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KONCEVMIEATMIH-OLHKMPGCCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:130614 "Gmelin Registry Number"
xref: MolBase:76 "MolBase"
is_a: CHEBI:35438
is_a: CHEBI:51521

[Term]
id: CHEBI:30118
name: tetrachloroplatinate(2-)
alt_id: CHEBI:403255
def: "A platinum coordination entity that has formula Cl4Pt." []
synonym: "tetrachloroplatinate(2-)" EXACT [IUPAC:]
synonym: "tetrachloridoplatinate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PtCl4](2-)" EXACT [IUPAC:]
synonym: "tetrachloridoplatinate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl4Pt" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pt--](Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Pt/h4*1H;/q;;;;+2/p-4/f4Cl.Pt/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVZRVTAEYVVVPM-AJCAEBAECG" EXACT InChIKey [ChEBI:]
xref: Gmelin:49697 "Gmelin Registry Number"
xref: MolBase:24 "MolBase"
is_a: CHEBI:33862
is_a: CHEBI:51521

[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(-)" EXACT [IUPAC:]
synonym: "[FeCl3](-)" EXACT [MolBase:]
synonym: "Cl3Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe-](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Fe/h3*1H;/q;;;+2/p-3/f3Cl.Fe/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQUGDGIIAQZHGL-VBTRCSEMCF" EXACT InChIKey [ChEBI:]
xref: MolBase:1290 "MolBase"
xref: Gmelin:323637 "Gmelin Registry Number"
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: "trichloronickelate(1-)" EXACT [IUPAC:]
synonym: "[NiCl3](-)" EXACT [IUPAC:]
synonym: "trichloridonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Ni" RELATED FORMULA [ChEBI:]
synonym: "Cl[Ni-](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Ni/h3*1H;/q;;;+2/p-3/f3Cl.Ni/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIIFPDUMQWZISY-ZVLRHEJWCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:164168 "Gmelin Registry Number"
xref: MolBase:635 "MolBase"
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(-)" EXACT [IUPAC:]
synonym: "[SnCl3](-)" EXACT [ChEBI:]
synonym: "Cl3Sn" RELATED FORMULA [ChEBI:]
synonym: "Cl[Sn-](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Sn/h3*1H;/q;;;+2/p-3/f3Cl.Sn/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCWFRUHIOMLJCH-YXEQKOCJCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:200474 "Gmelin Registry Number"
is_a: CHEBI:50535
is_a: CHEBI:51521

[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" EXACT [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)" EXACT [IUPAC:]
synonym: "[BiBr6](3-)" EXACT [MolBase:]
synonym: "hexabromidobismuthate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexabromidobismuthate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexabromobismuthate(3-)" EXACT [IUPAC:]
synonym: "hexabromobismate(3-)" EXACT [ChEBI:]
synonym: "BiBr6" RELATED FORMULA [ChEBI:]
synonym: "Br[Bi-3](Br)(Br)(Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.6BrH/h;6*1H/q+3;;;;;;/p-6/fBi.6Br/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEXRZQOBIHTKLH-FZYDOVSTCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:305901 "Gmelin Registry Number"
xref: MolBase:1890 "MolBase"
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)" EXACT [IUPAC:]
synonym: "[AuBr4](-)" EXACT [MolBase:]
synonym: "AuBr4" RELATED FORMULA [ChEBI:]
synonym: "Br[Au-](Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4BrH/h;4*1H/q+3;;;;/p-4/fAu.4Br/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISCGOTZIVSCDBJ-FGSXLFJSCC" EXACT InChIKey [ChEBI:]
xref: MolBase:52 "MolBase"
xref: Gmelin:324968 "Gmelin Registry Number"
xref: Gmelin:82288 "Gmelin Registry Number"
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)" EXACT [IUPAC:]
synonym: "[CrBr4](2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4BrH.Cr/h4*1H;/q;;;;+2/p-4/f4Br.Cr/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEIGIWSJOXLYMQ-VYUIASNCCW" EXACT InChIKey [ChEBI:]
xref: MolBase:824 "MolBase"
xref: Gmelin:1005974 "Gmelin Registry Number"
is_a: CHEBI:35407
is_a: CHEBI:51524

[Term]
id: CHEBI:30386
name: tetrabromonickelate(2-)
def: "A perbromometallate anion that has formula Br4Ni." []
synonym: "tetrabromonickelate(2-)" EXACT [IUPAC:]
synonym: "[NiBr4](2-)" EXACT [MolBase:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4BrH.Ni/h4*1H;/q;;;;+2/p-4/f4Br.Ni/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCONEIPZWRWORK-SEISUJBNCA" EXACT InChIKey [ChEBI:]
xref: MolBase:204 "MolBase"
xref: Gmelin:130693 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "AgBr3(2-)" EXACT [IUPAC:]
synonym: "tribromidoargentate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgBr3" RELATED FORMULA [ChEBI:]
synonym: "Br[Ag--](Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.3BrH/h;3*1H/q+1;;;/p-3/fAg.3Br/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SERILNMZFUWYLC-KSFUFFDFCU" EXACT InChIKey [ChEBI:]
xref: MolBase:918 "MolBase"
xref: Gmelin:164286 "Gmelin Registry Number"
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" EXACT [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-)" EXACT [MolBase:]
synonym: "tetraiodomercurate(II)" EXACT [IUPAC:]
synonym: "HgI4" RELATED FORMULA [ChEBI:]
synonym: "I[Hg--](I)(I)I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hg.4HI/h;4*1H/q+2;;;;/p-4/fHg.4I/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSBGXBMIRUIJTD-UWRCWRNQCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:130791 "Gmelin Registry Number"
xref: MolBase:153 "MolBase"
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)" EXACT [IUPAC:]
synonym: "[HgI3](-)" EXACT [MolBase:]
synonym: "mercuric triiodide" EXACT [ChemIDplus:]
synonym: "HgI3" RELATED FORMULA [ChEBI:]
synonym: "I[Hg-](I)I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hg.3HI/h;3*1H/q+2;;;/p-3/fHg.3I/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LAONQGCOACPRKC-MHNHYHRLCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:164374 "Gmelin Registry Number"
xref: MolBase:1633 "MolBase"
xref: MolBase:10 "MolBase"
xref: ChemIDplus:19964-11-5 "CAS Registry Number"
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" EXACT [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](-)" EXACT [MolBase:]
synonym: "hexafluoridoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuF6" RELATED FORMULA [ChEBI:]
synonym: "F[Au-](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.6FH/h;6*1H/q+5;;;;;;/p-6/fAu.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJEWOKODOIPBAL-NBJXGDQRCW" EXACT InChIKey [ChEBI:]
xref: MolBase:347 "MolBase"
xref: Gmelin:26780 "Gmelin Registry Number"
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](-)" EXACT [MolBase:]
synonym: "hexafluoridomolybdate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo-](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+5/p-6/f6F.Mo/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHVMTDDDFMGERE-RBGLHVNLCX" EXACT InChIKey [ChEBI:]
xref: MolBase:1512 "MolBase"
xref: Gmelin:68804 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+3/p-6/f6F.Mo/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCVLVGATVQBPCC-RBGLHVNLCS" EXACT InChIKey [ChEBI:]
xref: MolBase:1514 "MolBase"
xref: Gmelin:325033 "Gmelin Registry Number"
is_a: CHEBI:35202
is_a: CHEBI:51528

[Term]
id: CHEBI:39288
name: hexafluoroaluminate(3-)
alt_id: CHEBI:403351
def: "An aluminium coordination entity that has formula AlF6." []
synonym: "AlF6(3-)" EXACT [ChEBI:]
synonym: "[AlF6](3-)" EXACT [MolBase:]
synonym: "hexafluoridoaluminate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(OC-6-11)-hexafluoroaluminate(3-)" EXACT [ChemIDplus:]
synonym: "AlF6" RELATED FORMULA [ChEBI:]
synonym: "F[Al-3](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.6FH/h;6*1H/q+3;;;;;;/p-6/fAl.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEGUCIUJQMRTGG-FJFDXWMECD" EXACT InChIKey [ChEBI:]
xref: MolBase:790 "MolBase"
xref: ChemIDplus:21340-03-4 "CAS Registry Number"
xref: Gmelin:68810 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.6FH/h;6*1H/q+3;;;;;;/p-6/fAg.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGHLIMFSLXEXOG-CVEKEXEBCB" EXACT InChIKey [ChEBI:]
xref: MolBase:395 "MolBase"
xref: Gmelin:324949 "Gmelin Registry Number"
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](-)" EXACT [MolBase:]
synonym: "hexafluoridochromate(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.6FH/h;6*1H/q+5;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPLKMUKNZSVPSR-LVLVAQPMCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:325265 "Gmelin Registry Number"
xref: MolBase:1190 "MolBase"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.6FH/h;6*1H/q+4;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWFASHKKYGLOIL-LVLVAQPMCC" EXACT InChIKey [ChEBI:]
xref: MolBase:410 "MolBase"
xref: Gmelin:82373 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-3](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.6FH/h;6*1H/q+3;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEWUZCIENPUKDU-LVLVAQPMCI" EXACT InChIKey [ChEBI:]
xref: MolBase:92 "MolBase"
xref: Gmelin:2777 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "hexafluoridochromate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-4](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.6FH/h;6*1H/q+2;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPIZYSSVCDORCS-LVLVAQPMCL" EXACT InChIKey [ChEBI:]
xref: MolBase:1007 "MolBase"
xref: Gmelin:82372 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "hexafluoroferrate(4-)" EXACT [IUPAC:]
synonym: "F6Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe-4](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Fe/h6*1H;/q;;;;;;+2/p-6/f6F.Fe/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDVGVXFXDUQIAH-ZFEUMHCDCS" EXACT InChIKey [ChEBI:]
xref: MolBase:1441 "MolBase"
xref: Gmelin:454401 "Gmelin Registry Number"
is_a: CHEBI:33892
is_a: CHEBI:51528

[Term]
id: CHEBI:30946
name: hexafluoroferrate(3-)
alt_id: CHEBI:403239
def: "A perfluorometallate anion that has formula F6Fe." []
synonym: "hexafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeF6](3-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Fe/h6*1H;/q;;;;;;+3/p-6/f6F.Fe/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBPSZAVQPJBCPU-ZFEUMHCDCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:2786 "Gmelin Registry Number"
xref: MolBase:275 "MolBase"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Ni/h6*1H;/q;;;;;;+4/p-6/f6F.Ni/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARNJYZAVDAUVLM-UHMVUYRTCL" EXACT InChIKey [ChEBI:]
xref: MolBase:43 "MolBase"
xref: Gmelin:260526 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "F6Ni" RELATED FORMULA [ChEBI:]
synonym: "F[Ni-3](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Ni/h6*1H;/q;;;;;;+3/p-6/f6F.Ni/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNAUOKKVRVYLBI-UHMVUYRTCD" EXACT InChIKey [ChEBI:]
xref: MolBase:45 "MolBase"
xref: Gmelin:130802 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "F8Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo--](F)(F)(F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8FH.Mo/h8*1H;/q;;;;;;;;+6/p-8/f8F.Mo/h8*1h;/q8*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=USLCTWUOLKNQJC-LLLTWVKPCS" EXACT InChIKey [ChEBI:]
xref: MolBase:659 "MolBase"
xref: Gmelin:327003 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "F8Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo-4](F)(F)(F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8FH.Mo/h8*1H;/q;;;;;;;;+4/p-8/f8F.Mo/h8*1h;/q8*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUYBZNKWQOPXBT-LLLTWVKPCT" EXACT InChIKey [ChEBI:]
xref: MolBase:311 "MolBase"
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-)" EXACT [ChEBI:]
synonym: "F8W" RELATED FORMULA [ChEBI:]
synonym: "F[W--](F)(F)(F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8FH.W/h8*1H;/q;;;;;;;;+6/p-8/f8F.W/h8*1h;/q8*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBEZHLXMZUBEOH-VGQFMBEACP" EXACT InChIKey [ChEBI:]
xref: Gmelin:533557 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "F8W" RELATED FORMULA [ChEBI:]
synonym: "F[W-3](F)(F)(F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8FH.W/h8*1H;/q;;;;;;;;+5/p-8/f8F.W/h8*1h;/q8*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLGVUVOLLAQSAC-VGQFMBEACK" EXACT InChIKey [ChEBI:]
xref: MolBase:624 "MolBase"
xref: Gmelin:1570989 "Gmelin Registry Number"
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](-)" EXACT [MolBase:]
synonym: "pentafluoridochromate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF5" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-](F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.5FH/h;5*1H/q+4;;;;;/p-5/fCr.5F/h;5*1h/qm;5*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXHPSPXOYYVYPY-UZINODRTCX" EXACT InChIKey [ChEBI:]
xref: MolBase:474 "MolBase"
xref: Gmelin:1064199 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "pentafluoridochromate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF5" RELATED FORMULA [ChEBI:]
synonym: "F[Cr--](F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.5FH/h;5*1H/q+3;;;;;/p-5/fCr.5F/h;5*1h/qm;5*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYXXOLVEEGQFEO-UZINODRTCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:324232 "Gmelin Registry Number"
xref: MolBase:1168 "MolBase"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5FH.Fe/h5*1H;/q;;;;;+3/p-5/f5F.Fe/h5*1h;/q5*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKNBSOLFAGXLKG-JVFOISMJCH" EXACT InChIKey [ChEBI:]
xref: MolBase:1311 "MolBase"
xref: Gmelin:1739376 "Gmelin Registry Number"
xref: Gmelin:324223 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "tetrafluoridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoroalumanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "TETRAFLUOROALUMINATE ION" EXACT [MSDchem:]
synonym: "[AlF4](-)" EXACT [IUPAC:]
synonym: "tetrafluoroaluminate(1-)" EXACT [IUPAC:]
synonym: "tetrafluoroaluminate anion" EXACT [NIST Chemistry WebBook:]
synonym: "AlF4" RELATED FORMULA [ChEBI:]
synonym: "F[Al-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.4FH/h;4*1H/q+3;;;;/p-4/fAl.4F/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYOMQIYKOOHAMK-QPNLOAONCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1940 "Gmelin Registry Number"
xref: MSDchem:ALF "MSDchem"
xref: NIST Chemistry WebBook:21340-02-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "GDP:AlF4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H14N5O11P2.Al.4F/h14,19,22H,11H2;;4*1h/q-1;m;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPSATOSZPFOBQA-NIVCXAIADM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37038
relationship: has_functional_parent CHEBI:30111

[Term]
id: CHEBI:30339
name: tetrafluoroargentate(1-)
def: "A silver coordination entity that has formula AgF4." []
synonym: "AgF4(-)" EXACT [IUPAC:]
synonym: "tetrafluoridoargentate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AgF4](-)" EXACT [MolBase:]
synonym: "tetrafluoridoargentate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AgF4" RELATED FORMULA [ChEBI:]
synonym: "F[Ag-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.4FH/h;4*1H/q+3;;;;/p-4/fAg.4F/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTCPNTGKBVVPBD-NUAMLMJUCR" EXACT InChIKey [ChEBI:]
xref: MolBase:396 "MolBase"
xref: Gmelin:324004 "Gmelin Registry Number"
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](-)" EXACT [MolBase:]
synonym: "AuF4" RELATED FORMULA [ChEBI:]
synonym: "F[Au-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4FH/h;4*1H/q+3;;;;/p-4/fAu.4F/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGIKPRQIGIPFMN-YXLJLRNXCH" EXACT InChIKey [ChEBI:]
xref: MolBase:608 "MolBase"
xref: Gmelin:164436 "Gmelin Registry Number"
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: "BeF4(2-)" EXACT [IUPAC:]
synonym: "[BeF4](2-)" EXACT [ChEBI:]
synonym: "BERYLLIUM TETRAFLUORIDE ION" EXACT [MSDchem:]
synonym: "BeF4" RELATED FORMULA [ChEBI:]
synonym: "F[Be--](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.4FH/h;4*1H/q+2;;;;/p-4/fBe.4F/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUMYFIKVCFICLB-FANPETHLCI" EXACT InChIKey [ChEBI:]
xref: MSDchem:BF4 "MSDchem"
xref: Gmelin:2035 "Gmelin Registry Number"
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](-)" EXACT [MolBase:]
synonym: "tetrafluoridoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Fe/h4*1H;/q;;;;+3/p-4/f4F.Fe/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGEWMDIZALTOSM-NNDNHDRICG" EXACT InChIKey [ChEBI:]
xref: Gmelin:68713 "Gmelin Registry Number"
xref: MolBase:1141 "MolBase"
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-)" EXACT [MolBase:]
synonym: "F4Fe" RELATED FORMULA [ChEBI:]
synonym: "F[Fe--](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Fe/h4*1H;/q;;;;+2/p-4/f4F.Fe/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVJALCULRQKDPX-NNDNHDRICF" EXACT InChIKey [ChEBI:]
xref: MolBase:1137 "MolBase"
xref: Gmelin:323879 "Gmelin Registry Number"
is_a: CHEBI:33892
is_a: CHEBI:51528

[Term]
id: CHEBI:33174
name: tetrafluoromagnesate(2-)
def: "A magnesium halide that has formula F4Mg." []
synonym: "TETRAFLUOROMAGNESATE(2-)" EXACT [MSDchem:]
synonym: "MgF4(2-)" EXACT [ChEBI:]
synonym: "[MgF4](2-)" EXACT [ChEBI:]
synonym: "tetrafluoridomagnesate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Mg" RELATED FORMULA [ChEBI:]
synonym: "F[Mg--](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Mg/h4*1H;/q;;;;+2/p-4/f4F.Mg/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVYWAXYEHHUKQW-AZMWRFCYCR" EXACT InChIKey [ChEBI:]
xref: MSDchem:MF4 "MSDchem"
xref: Gmelin:323671 "Gmelin Registry Number"
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: "trifluoroberyllate(1-)" EXACT [IUPAC:]
synonym: "BERYLLIUM TRIFLUORIDE ION" EXACT [MSDchem:]
synonym: "BeF3(-)" EXACT [IUPAC:]
synonym: "[BeF3](-)" EXACT [ChEBI:]
synonym: "trifluoridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeF3" RELATED FORMULA [ChEBI:]
synonym: "F[Be-](F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.3FH/h;3*1H/q+2;;;/p-3/fBe.3F/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGIAHMCCNXDTIE-RHAIFZGFCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1520 "Gmelin Registry Number"
xref: MSDchem:BEF "MSDchem"
xref: ChemIDplus:19181-26-1 "CAS Registry Number"
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(-)" EXACT [ChEBI:]
synonym: "trifluoridomagnesate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MgF3](-)" EXACT [ChEBI:]
synonym: "TRIFLUOROMAGNESATE" EXACT [MSDchem:]
synonym: "F3Mg" RELATED FORMULA [ChEBI:]
synonym: "F[Mg-](F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3FH.Mg/h3*1H;/q;;;+2/p-3/f3F.Mg/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJOMWUHGUQLOAC-IQJBVTOMCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:323325 "Gmelin Registry Number"
xref: MSDchem:MGF "MSDchem"
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](-)" EXACT [IUPAC:]
synonym: "trifluoridonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F3Cl" RELATED FORMULA [ChEBI:]
synonym: "F[Ni-](F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3FH.Ni/h3*1H;/q;;;+2/p-3/f3F.Ni/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQRFIGJRPMXVGC-PULAIDRCCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:323201 "Gmelin Registry Number"
xref: MolBase:636 "MolBase"
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" EXACT [ChEBI:]
synonym: "chloridometallate anion" EXACT [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-)" EXACT [IUPAC:]
synonym: "Cl5NOs" RELATED FORMULA [ChEBI:]
synonym: "Cl[Os--](Cl)(Cl)(Cl)(Cl)#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5ClH.N.Os/h5*1H;;/q;;;;;;+3/p-5/f5Cl.N.Os/h5*1h;;/q5*-1;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUQILRYQOPYPAA-UAXKILEVCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:325766 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "aquapentachloridomolybdate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl5H2MoO" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Mo--](Cl)(Cl)(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5ClH.Mo.H2O/h5*1H;;1H2/q;;;;;+3;/p-5/f5Cl.Mo.H2O/h5*1h;;/q5*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDAWNPWQBLEMNY-XLQZXJJOCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:184961 "Gmelin Registry Number"
xref: MolBase:549 "MolBase"
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" EXACT [ChEBI:]
synonym: "chloridooxidometallate anion" EXACT [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: "tetrachlorodioxomolybdate(2-)" EXACT [IUPAC:]
synonym: "tetrachloridodioxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachloridodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl4O2](2-)" EXACT [MolBase:]
synonym: "Cl4MoO2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo--](Cl)(Cl)(Cl)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4/f4Cl.Mo.2O/h4*1h;;;/q4*-1;m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUCHHDBSLTYJCG-RTGWLTJSCC" EXACT InChIKey [ChEBI:]
xref: MolBase:1525 "MolBase"
xref: Gmelin:101356 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "bromidometallate anion" EXACT [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" EXACT [ChEBI:]
synonym: "bromidooxidometallate anion" EXACT [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-)" EXACT [IUPAC:]
synonym: "[MoBr5O](2-)" EXACT [IUPAC:]
synonym: "pentabromidooxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br5MoO" RELATED FORMULA [ChEBI:]
synonym: "Br[Mo--](Br)(Br)(Br)(Br)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5BrH.Mo.O/h5*1H;;/q;;;;;+3;/p-5/f5Br.Mo.O/h5*1h;;/q5*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFNCIPRYDFDWGY-DCWZVRRKCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:305846 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "tetrabromidodioxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoBr4O2](2-)" EXACT [IUPAC:]
synonym: "Br4MoO2" RELATED FORMULA [ChEBI:]
synonym: "Br[Mo--](Br)(Br)(Br)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4BrH.Mo.2O/h4*1H;;;/q;;;;+2;;/p-4/f4Br.Mo.2O/h4*1h;;;/q4*-1;m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISPUZIPTLWOWFU-WHMNHQDACJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:326077 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "iodidometallate anion" EXACT [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" EXACT [ChEBI:]
synonym: "iodooxometallate anions" EXACT [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](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.HI.3O/h;1H;;;/p-1/fCr.I.3O/h;1h;;;/q;-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMEPDMXJKNDRBG-RGDPCBTHCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:324179 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[MoI4O](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4HI.Mo.O/h4*1H;;/q;;;;+3;/p-4/f4I.Mo.O/h4*1h;;/q4*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSFFOYSULGOYSP-XFIFZZSHCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:2313103 "Gmelin Registry Number"
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](-)" EXACT [IUPAC:]
synonym: "[RuI3(CO)2](-)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CO.3HI.Ru/c2*1-2;;;;/h;;3*1H;/q;;;;;+2/p-3/f2CO.3I.Ru/h;;3*1h;/q;;3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTJZPZISOGQNQS-OEHWVNFYCP" EXACT InChIKey [ChEBI:]
xref: MolBase:1885 "MolBase"
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" EXACT [ChEBI:]
synonym: "fluoridometallate anion" EXACT [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" EXACT [ChEBI:]
synonym: "fluorooxometallate anions" EXACT [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-)" EXACT [MolBase:]
synonym: "pentafluoridooxidochromate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluorooxochromate(2-)" EXACT [IUPAC:]
synonym: "CrF5O" RELATED FORMULA [ChEBI:]
synonym: "F[Cr--](F)(F)(F)(F)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.5FH.O/h;5*1H;/q+3;;;;;;/p-5/fCr.5F.O/h;5*1h;/qm;5*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHFNYHRGSFPVLN-BYRZQWHPCT" EXACT InChIKey [ChEBI:]
xref: MolBase:415 "MolBase"
xref: Gmelin:1342791 "Gmelin Registry Number"
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: "tetrafluorooxoperoxomolybdate(2-)" EXACT [IUPAC:]
synonym: "tetrafluoridooxidoperoxidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF4O(O2)](2-)" EXACT [MolBase:]
synonym: "F4MoO3" RELATED FORMULA [ChEBI:]
synonym: "F[Mo--]1(F)(F)(F)(=O)OO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Mo.O2.O/c;;;;;1-2;/h4*1H;;;/q;;;;+4;-2;/p-4/f4F.Mo.O2.O/h4*1h;;;/q4*-1;2m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEVULHULRRYNLZ-BASPUJPZCN" EXACT InChIKey [ChEBI:]
xref: MolBase:1047 "MolBase"
xref: Gmelin:325651 "Gmelin Registry Number"
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](-)" EXACT [MolBase:]
synonym: "pentafluoridooxidochromate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoridooxidochromate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluorooxochromate(1-)" EXACT [IUPAC:]
synonym: "CrF5O" RELATED FORMULA [ChEBI:]
synonym: "F[Cr-](F)(F)(F)(F)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.5FH.O/h;5*1H;/q+4;;;;;;/p-5/fCr.5F.O/h;5*1h;/qm;5*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRCNUWSRZWUOON-BYRZQWHPCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:325245 "Gmelin Registry Number"
xref: MolBase:1006 "MolBase"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6NO2.Pt/c6*2-1-3;/q;;;;;;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVAWSEMLGMRYCA-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52391

[Term]
id: CHEBI:24834
name: inorganic anion
synonym: "inorganic anions" EXACT [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(-)" EXACT [IUPAC:]
synonym: "Boron oxide anion" EXACT [NIST Chemistry WebBook:]
synonym: "[BO](-)" EXACT [ChEBI:]
synonym: "oxidoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BO" RELATED FORMULA [ChEBI:]
synonym: "[B][O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BO/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDUNNVFNOBEOOX-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:396 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "gold thiosulfate" EXACT [ChEBI:]
synonym: "AuO6S4" RELATED FORMULA [ChEBI:]
synonym: "O=S1(=O)[O-][Au+]2([O-]S(=O)(=O)[S-]2)[S-]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.2H2O3S2/c;2*1-5(2,3)4/h;2*(H2,1,2,3,4)/q-1;;/p-2/fAu.2HO3S2/h;2*4H/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPJVIHLDQKJCPF-SNZBPXLUCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33971
is_a: CHEBI:24834

[Term]
id: CHEBI:36830
name: monoanion
synonym: "monoanions" EXACT [ChEBI:]
is_a: CHEBI:22563

[Term]
id: CHEBI:36873
name: radical anion
synonym: "radical anions" EXACT [ChEBI:]
synonym: "anion radical" EXACT [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" EXACT [ChEBI:]
synonym: "inorganic anion radical" EXACT [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: "superoxide radical anion" EXACT [ChEBI:]
synonym: "dioxide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hyperoxid" EXACT [ChEBI:]
synonym: "hyperoxide" EXACT [IUPAC:]
synonym: "superoxide anion radical" EXACT [ChemIDplus:]
synonym: "dioxidanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2(-)" EXACT [IUPAC:]
synonym: "superoxide" EXACT [IUPAC:]
synonym: "O2(.-)" EXACT [IUPAC:]
synonym: "superoxyde" EXACT [ChEBI:]
synonym: "dioxide(1-)" EXACT [IUPAC:]
synonym: "superoxide" EXACT [UniProt:]
synonym: "superoxide radical" EXACT [ChEBI:]
synonym: "Superoxide anion" EXACT [KEGG COMPOUND:]
synonym: "(O2)(.-)" EXACT [IUPAC:]
synonym: "O2.-" EXACT [KEGG COMPOUND:]
synonym: "O2-" EXACT [KEGG COMPOUND:]
synonym: "O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O][O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2/c1-2/h1H/p-1/fO2/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUUQCZGPVNCOIJ-NTKNRKPOCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:11062-77-4 "CAS Registry Number"
xref: Gmelin:487 "Gmelin Registry Number"
xref: ChemIDplus:11062-77-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00704 "KEGG COMPOUND"
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(.-)" EXACT [IUPAC:]
synonym: "N2O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N]N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN2O2/c3-1-2-4/h(H,1,4)/p-1/fN2O2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFYHTGJRIKYNIP-RCEFZSIYCL" EXACT 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(-)" EXACT [IUPAC:]
synonym: "difluoride(1-)" EXACT [IUPAC:]
synonym: "[F2](.-)" EXACT [ChEBI:]
synonym: "fluorine anion" EXACT [NIST Chemistry WebBook:]
synonym: "F2" RELATED FORMULA [ChEBI:]
synonym: "F[F-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F2/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVOOTFCSKAFKLT-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:545 "Gmelin Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "dichloride(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cl2](.-)" EXACT [ChEBI:]
synonym: "Cl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cl-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGCDOKHAYHELEG-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:25001 "Gmelin Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "dibromide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Br2](.-)" EXACT [ChEBI:]
synonym: "Br2" RELATED FORMULA [ChEBI:]
synonym: "Br[Br-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Br2/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTDXHAFASXANOM-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1184 "Gmelin Registry Number"
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)(.-)" EXACT [IUPAC:]
synonym: "N6" RELATED FORMULA [ChEBI:]
synonym: "[N]=N\\N=N\\N=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N6/c1-3-5-6-4-2/q-1/b6-5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZUYXDVVUGOENK-AATRIKPKBW" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "tellanuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridotellurate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeH2](.-)" EXACT [ChEBI:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Te/h1H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPUSQHHCBJGNFH-UHFFFAOYAD" EXACT 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: "disulfanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S2](.-)" EXACT [ChEBI:]
synonym: "S2(.-)" EXACT [IUPAC:]
synonym: "disulfide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "[S][S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HS2/c1-2/h1H/p-1/fS2/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYPQFOINVKFSJD-BAGGOCBRCC" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "S(.-)" EXACT [IUPAC:]
synonym: "sulfanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARNUDCKQSCEIEX-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14337-03-2 "CAS Registry Number"
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(-)" EXACT [ChEBI:]
synonym: "[P2](.-)" EXACT [ChEBI:]
synonym: "P2(-)" EXACT [IUPAC:]
synonym: "diphosphide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "[P]=[P-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P2/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDHYILTXGGVEAB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:674009 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][N][O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2NO2/c2-1-3/h2-3H/p-2/fNO2/h2-3h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYMZVIYGRISCFN-LQNRKZDFCY" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "oxide(1-)" EXACT [ChEBI:]
synonym: "oxidanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUNFGZRUFCAYCR-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:14915 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14337-01-0 "CAS Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "[N2O](.-)" EXACT [ChEBI:]
synonym: "N2O" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[N]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O/c1-2-3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLBWPJGNGYHCQO-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36876

[Term]
id: CHEBI:29900
name: oxidoiodate(.2-)
def: "An iodine oxide that has formula IO." []
synonym: "[IO](.2-)" EXACT [ChEBI:]
synonym: "IO(.2-)" EXACT [IUPAC:]
synonym: "oxidoiodate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "[O-][I-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO/c1-2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJJYHAIZYAVDCH-UHFFFAOYAF" EXACT 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.)-)" EXACT [IUPAC:]
synonym: "NO" RELATED FORMULA [ChEBI:]
synonym: "[N][O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYAY" RELATED InChIKey [ChEBI:]
xref: Gmelin:455 "Gmelin Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "[SO](.-)" EXACT [ChEBI:]
synonym: "OS" RELATED FORMULA [ChEBI:]
synonym: "[O][S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HOS/c1-2/h2H/p-1/fOS/h2h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKIBMZIMKMUBPA-WVZJTQFKCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:430198 "Gmelin Registry Number"
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](.-)" EXACT [ChEBI:]
synonym: "Ozone anion" EXACT [NIST Chemistry WebBook:]
synonym: "trioxidanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ozonide" EXACT [IUPAC:]
synonym: "O3(.-)" EXACT [IUPAC:]
synonym: "O3" RELATED FORMULA [ChEBI:]
synonym: "[O]O[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3/c1-3-2/h1H/p-1/fO3/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WURFKUQACINBSI-DLXYODGECN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12596-80-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:12596-80-4 "CAS Registry Number"
xref: Gmelin:25183 "Gmelin Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "Se" RELATED FORMULA [ChEBI:]
synonym: "[Se-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Se/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUHKCRJAAHZROE-UHFFFAOYAV" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "telluride(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[Te-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Te/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPAKJCZNXLKDNP-UHFFFAOYAY" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "[AlH3](.-)" EXACT [ChEBI:]
synonym: "AlH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Al-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.3H/q-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCQUXTJZTDLELV-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:404313 "Gmelin Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "[SbH3](.-)" EXACT [ChEBI:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb.3H/q-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDRZZESYTRYGAV-UHFFFAOYAI" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "[AsH3](.-)" EXACT [ChEBI:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
synonym: "[H][As-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUNREJYKCJVMNY-UHFFFAOYAX" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "[BiH3](.-)" EXACT [ChEBI:]
synonym: "trihydridobismuthate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.3H/q-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDYZZUCYZMTPKI-UHFFFAOYAR" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "[BH3](.-)" EXACT [ChEBI:]
synonym: "borane anion" EXACT [NIST Chemistry WebBook:]
synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
synonym: "[H][B-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH3/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAGFTAWPNNEELE-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:34518-80-4 "CAS Registry Number"
xref: Gmelin:45 "Gmelin Registry Number"
is_a: CHEBI:33588
is_a: CHEBI:36876

[Term]
id: CHEBI:29422
name: trihydridonitrate(.1-)
def: "A nitrogen hydride that has formula H3N." []
synonym: "trihydridonitrate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NH3)(.-)" EXACT [IUPAC:]
synonym: "H3N" RELATED FORMULA [ChEBI:]
synonym: "[H][N-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZXQEDWSXMUPRS-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:322709 "Gmelin Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "[PH3](.-)" EXACT [ChEBI:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
synonym: "[H][P-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3P/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXUZIZZYALWWSR-UHFFFAOYAH" EXACT 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-)" EXACT [ChEBI:]
synonym: "NO3(.2-)" EXACT [IUPAC:]
synonym: "trioxidonitrate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O]N([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO3/c2-1(3)4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PECLLBJJEJZJSM-UHFFFAOYAI" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "SiO3 radical anion" EXACT [NIST Chemistry WebBook:]
synonym: "[SiO3](.-)" EXACT [ChEBI:]
synonym: "O3Si" RELATED FORMULA [ChEBI:]
synonym: "[O][Si]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O3Si/c1-4(2)3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBOHKLZBATVDTL-UHFFFAOYAT" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "trioxido-1kappa(3)O-disulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO3S(.-)" EXACT [IUPAC:]
synonym: "trioxidosulfidosulfate(.1-)" EXACT [IUPAC:]
synonym: "[SO3S](.-)" EXACT [ChEBI:]
synonym: "trioxidosulfidosulfate(S--S)(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3S2" RELATED FORMULA [ChEBI:]
synonym: "[O]S([S-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3S2/c1-5(2,3)4/h(H,1,2,4)/p-1/fO3S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKHBLLFZYXKDQJ-JYEGKGDNCZ" EXACT 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](.-)" EXACT [ChEBI:]
synonym: "TeO3(.-)" EXACT [IUPAC:]
synonym: "O3Te" RELATED FORMULA [ChEBI:]
synonym: "[O][Te]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3Te/c1-4(2)3/h(H,1,2)/p-1/fO3Te/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLGMLTLOJNQKTH-JLOQZIBACF" EXACT 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](.-)" EXACT [IUPAC:]
synonym: "[SSS](.-)" EXACT [IUPAC:]
synonym: "trisulfanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "[S]S[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HS3/c1-3-2/h1H/p-1/fS3/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMXWXNVGXOWZRJ-JTKDRJQECW" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUENPMRHRIHXSZ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35106
is_a: CHEBI:36876

[Term]
id: CHEBI:36877
name: organic radical anion
synonym: "organic radical anions" EXACT [ChEBI:]
synonym: "organic anion radical" EXACT [ChEBI:]
is_a: CHEBI:36873
is_a: CHEBI:36880
is_a: CHEBI:25696

[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-)" EXACT [IUPAC:]
synonym: "OCOO(.-)" EXACT [IUPAC:]
synonym: "CO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]O[C]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHO3/c2-1-4-3/h3H/p-1/fCO3/h3h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCHWFRYSQGPDFR-GRYULQCMCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:29790
is_a: CHEBI:36877

[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(.-)" EXACT [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "[O-][C]=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/p-1/fCHNO/h2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKFDJZZADQONDE-UUYZIUAKCE" EXACT 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](.-)" EXACT [ChEBI:]
synonym: "CS2(.-)" EXACT [IUPAC:]
synonym: "sulfidothioxomethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon disulfide anion" EXACT [NIST Chemistry WebBook:]
synonym: "CS2" RELATED FORMULA [ChEBI:]
synonym: "[S-][C]=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHS2/c2-1-3/h(H,2,3)/p-1/fCS2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVXNHFAEAYOPFL-BLUIEFQTCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:5491564 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:12122-00-8 "CAS Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "O[C]=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c2-1-3/h(H-,2,3)/q-1/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRCCOBOKTXPSDN-TULZNQERCZ" EXACT 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](.-)" EXACT [IUPAC:]
synonym: "CH4" RELATED FORMULA [ChEBI:]
synonym: "[H][C-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4/h1H4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXWJOQJJQMUFSH-UHFFFAOYAZ" EXACT 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-)" EXACT [IUPAC:]
synonym: "nitridooxidocarbonate(.2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "[O-][C]=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c2-1-3/h(H-,2,3)/q-1/p-1/fCNO/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRCCOBOKTXPSDN-NUOFUBRWCE" EXACT 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(.-)" EXACT [IUPAC:]
synonym: "bis(nitridocarbonate)(C--C)(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CN)2(.-)" EXACT [IUPAC:]
synonym: "C2N2" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[C]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2N2/c3-1-2-4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SELGXVYREWFBRA-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1852928 "Beilstein Registry Number"
is_a: CHEBI:36877

[Term]
id: CHEBI:29335
name: oxidocarbonate(.1-)
def: "A carbon oxide that has formula CO." []
synonym: "[CO](.-)" EXACT [ChEBI:]
synonym: "CO(.-)" EXACT [IUPAC:]
synonym: "oxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO" RELATED FORMULA [ChEBI:]
synonym: "[C-]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CO/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCMZLVSOPGZIFI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:130147 "Gmelin Registry Number"
is_a: CHEBI:23014
is_a: CHEBI:36877

[Term]
id: CHEBI:29325
name: oxidooxomethyl
def: "A carbon oxide that has formula CO2." []
synonym: "carbon dioxide anion" EXACT [NIST Chemistry WebBook:]
synonym: "oxidooxomethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CO2](.-)" EXACT [ChEBI:]
synonym: "carboxyl radical" EXACT [ChemIDplus:]
synonym: "oxidocarbonyl" EXACT [IUPAC:]
synonym: "dioxidocarbonate(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OCO(.-)" EXACT [IUPAC:]
synonym: "CO2(.-)" EXACT [IUPAC:]
synonym: "CO2" RELATED FORMULA [ChEBI:]
synonym: "[O-][C]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHO2/c2-1-3/h(H,2,3)/p-1/fCO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORTFAQDWJHRMNX-BJWDNFFNCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1902717 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:14485-07-5 "CAS Registry Number"
xref: Gmelin:990 "Gmelin Registry Number"
xref: ChemIDplus:14485-07-5 "CAS Registry Number"
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(.-)" EXACT [IUPAC:]
synonym: "CS" RELATED FORMULA [ChEBI:]
synonym: "[C-]=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CS/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSOZVKCVXLMCHJ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36877

[Term]
id: CHEBI:25696
name: organic anion
synonym: "organic anions" EXACT [ChEBI:]
is_a: CHEBI:25699
is_a: CHEBI:22563

[Term]
id: CHEBI:35367
name: thiocarboxylic acid anion
synonym: "thiocarboxylic acid anions" EXACT [ChEBI:]
synonym: "thiocarboxylates" EXACT [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:30320
name: thioacetate
alt_id: CHEBI:15233
alt_id: CHEBI:26951
def: "A thiocarboxylic acid anion that has formula C2H3OS." []
synonym: "thioacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioacetat" EXACT [ChEBI:]
synonym: "thioacetate" EXACT [UniProt:]
synonym: "ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3OS" RELATED FORMULA [ChEBI:]
synonym: "CC([S-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/p-1/fC2H3OS/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUYAAUVXQSMXQP-WRZJPOHNCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3903387 "Beilstein Registry Number"
xref: Gmelin:323277 "Gmelin Registry Number"
xref: Beilstein:1848542 "Beilstein Registry Number"
xref: ChemIDplus:29632-72-2 "CAS Registry Number"
relationship: is_conjugate_base_of CHEBI:26952
is_a: CHEBI:35367

[Term]
id: CHEBI:35604
name: carbon oxoanion
synonym: "carbon oxoanions" EXACT [ChEBI:]
synonym: "carbon oxoanion" EXACT [ChEBI:]
is_a: CHEBI:25696
is_a: CHEBI:36963

[Term]
id: CHEBI:41609
name: carbonate
alt_id: CHEBI:29201
alt_id: CHEBI:41605
alt_id: CHEBI:404305
def: "A carbon oxoanion that has formula CO3." []
synonym: "[CO3](2-)" EXACT [IUPAC:]
synonym: "CO3(2-)" EXACT [ChEBI:]
synonym: "Karbonat" EXACT [ChEBI:]
synonym: "carbonate" EXACT [IUPAC:]
synonym: "trioxidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CARBONATE ION" EXACT [MSDchem:]
synonym: "CO3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2/fCO3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVKZGUZCCUSVTD-YBCIBJIYCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3600898 "Beilstein Registry Number"
xref: Gmelin:1559 "Gmelin Registry Number"
xref: ChemIDplus:3812-32-6 "CAS Registry Number"
xref: MSDchem:CO3 "MSDchem"
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:17544

[Term]
id: CHEBI:46721
name: carbonate salt
synonym: "carbonate salts" EXACT [ChEBI:]
is_a: CHEBI:23016
relationship: has_part CHEBI:41609

[Term]
id: CHEBI:46720
name: carbonate mineral
synonym: "carbonate minerals" EXACT [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" EXACT [ChEBI:]
synonym: "CO3(.-)" EXACT [IUPAC:]
synonym: "(CO3)(.-)" EXACT [IUPAC:]
synonym: "CO3" RELATED FORMULA [ChEBI:]
synonym: "[O]C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHO3/c2-1(3)4/h(H,2,3)/p-1/fCO3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHUXMBYIONRQQX-JVYUHHBVCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8677674 "Beilstein Registry Number"
is_a: CHEBI:35604
relationship: is_conjugate_base_of CHEBI:29789

[Term]
id: CHEBI:17544
name: hydrogencarbonate
alt_id: CHEBI:13363
alt_id: CHEBI:40961
alt_id: CHEBI:22863
alt_id: CHEBI:5589
alt_id: CHEBI:408029
def: "A carbon oxoanion that has formula CHO3." []
synonym: "hydrogentrioxocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen(trioxidocarbonate)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCO(3)(-)" EXACT [UniProt:]
synonym: "HCO3(-)" EXACT [IUPAC:]
synonym: "hydrogentrioxocarbonate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CO2(OH)](-)" EXACT [IUPAC:]
synonym: "hydroxidodioxidocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogencarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BICARBONATE ION" EXACT [MSDchem:]
synonym: "Hydrogencarbonate" EXACT [KEGG COMPOUND:]
synonym: "HCO3-" EXACT [KEGG COMPOUND:]
synonym: "Bicarbonate" EXACT [KEGG COMPOUND:]
synonym: "hydrogencarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acid carbonate" EXACT [KEGG COMPOUND:]
synonym: "CHO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1/fCHO3/h2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVKZGUZCCUSVTD-JCBUHNHRCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3903504 "Beilstein Registry Number"
xref: ChemIDplus:71-52-3 "CAS Registry Number"
xref: Gmelin:49249 "Gmelin Registry Number"
xref: MSDchem:BCT "MSDchem"
xref: KEGG COMPOUND:C00288 "KEGG COMPOUND"
is_a: CHEBI:35604
relationship: is_conjugate_acid_of CHEBI:41609
relationship: is_conjugate_base_of CHEBI:28976

[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(-)" EXACT [IUPAC:]
synonym: "lambda(2)-methanuide" EXACT [IUPAC:]
synonym: "[CH3](-)" EXACT [ChEBI:]
synonym: "methyl anion" EXACT [IUPAC:]
synonym: "trihydridocarbonate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
synonym: "[H][C-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGRLWUINFJPLSH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:15194-58-8 "CAS Registry Number"
xref: Beilstein:1813938 "Beilstein Registry Number"
xref: Gmelin:259263 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29438
is_a: CHEBI:33248

[Term]
id: CHEBI:29360
name: methanediide
def: "A hydrocarbyl anion that has formula CH2." []
synonym: "CH2(2-)" EXACT [IUPAC:]
synonym: "dihydridocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CH2](2-)" EXACT [ChEBI:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
synonym: "[H][C--][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2/h1H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZPOWPOFQLSNJO-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:322698 "Gmelin Registry Number"
xref: Beilstein:5915711 "Beilstein Registry Number"
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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H/c1-2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLRXYTIIKIPJQL-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:141178 "Gmelin Registry Number"
is_a: CHEBI:38222

[Term]
id: CHEBI:50335
name: organic nitrogen anion
synonym: "organic nitrogen anions" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEJJCMKIFGUACV-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4148387 "Beilstein Registry Number"
xref: Gmelin:332468 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Silvadene" EXACT [ChemIDplus:]
synonym: "Sulfadiazine silver salt" EXACT [KEGG COMPOUND:]
synonym: "silver sulphadiazine" EXACT [ChemIDplus:]
synonym: "silver sulfadiazinate" EXACT [ChEBI:]
synonym: "Silver sulfadiazine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEJSSZHHYBHCEL-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22199-08-2 "CAS Registry Number"
xref: Beilstein:924042 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07260 "KEGG COMPOUND"
xref: Gmelin:288660 "Gmelin Registry Number"
xref: KEGG COMPOUND:22199-08-2 "CAS Registry Number"
is_a: CHEBI:33968
is_a: CHEBI:38116
relationship: has_part CHEBI:33127
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNWNQAWYVGYXNR-UHFFFAOYAD" EXACT 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" EXACT [IUPAC:]
synonym: "benzimidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bzim" EXACT [IUPAC:]
synonym: "C7H5N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2[n-]cnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLTWGRFNJPLFDA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904522 "Beilstein Registry Number"
xref: Gmelin:326519 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "chloramine-T anion" EXACT [ChEBI:]
synonym: "C7H7ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S(=O)(=O)[N-]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5H,1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVUJJZCNKLABMP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3591308 "Beilstein Registry Number"
is_a: CHEBI:50335
relationship: is_conjugate_base_of CHEBI:53782

[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" EXACT [ChEBI:]
synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione, ion(1-)" EXACT [ChemIDplus:]
synonym: "uric acid, ion(1-)" EXACT [ChemIDplus:]
synonym: "urate" RELATED [UniProt:]
synonym: "C5H3N4O3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:3106-08-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBAXIWFWDDYCFY-ATKJWHQRCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:2040247 "Gmelin Registry Number"
is_a: CHEBI:30848
relationship: is_conjugate_base_of CHEBI:46817
relationship: is_tautomer_of CHEBI:46821
relationship: is_tautomer_of CHEBI:46822
relationship: is_tautomer_of CHEBI:46824
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H3N4O3/h6-7,9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-VKZXWWEQCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:7814420 "Beilstein Registry Number"
xref: Gmelin:1484534 "Gmelin Registry Number"
is_a: CHEBI:30848
relationship: is_tautomer_of CHEBI:46820
relationship: is_tautomer_of CHEBI:46822
relationship: is_tautomer_of CHEBI:46824

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H3N4O3/h9,11-12H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-NMRHLEMKCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:8628306 "Beilstein Registry Number"
is_a: CHEBI:30848
relationship: is_tautomer_of CHEBI:46821
relationship: is_tautomer_of CHEBI:46820
relationship: is_conjugate_base_of CHEBI:46823
relationship: is_tautomer_of CHEBI:46824

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H3N4O3/h6,8-9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-YDIRRBIWCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5048655 "Beilstein Registry Number"
is_a: CHEBI:30848
relationship: is_tautomer_of CHEBI:46822
relationship: is_tautomer_of CHEBI:46820
relationship: is_tautomer_of CHEBI:46821

[Term]
id: CHEBI:27216
name: urate(2-)
synonym: "urate dianion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H2N4O3/h6,9H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-BVPAUORVCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27216
relationship: is_tautomer_of CHEBI:46826

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H2N4O3/h7-8H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-SKTKRFDHCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27216
relationship: is_tautomer_of CHEBI:46825
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H15O4/h21h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJVWKTKQMONHTI-BLBZAPKUCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:10033

[Term]
id: CHEBI:50525
name: phenolate anion
synonym: "phenolate anions" EXACT [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:50524
name: catecholate(1-)
def: "A phenolate anion that has formula C6H5O2." []
synonym: "pyrocatechol monoanion" EXACT [ChEBI:]
synonym: "2-hydroxyphenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-1/fC6H5O2/h7h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCIMNLLNPGFGHC-PQPAZNOBCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:142204 "Gmelin Registry Number"
xref: Beilstein:3904355 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "cat" EXACT [IUPAC:]
synonym: "benzene-1,2-diolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4O2" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1ccccc1[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H/p-2/fC6H4O2/h7-8h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCIMNLLNPGFGHC-LAPVCLLSCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904566 "Beilstein Registry Number"
xref: Gmelin:325876 "Gmelin Registry Number"
is_a: CHEBI:50525
relationship: is_conjugate_base_of CHEBI:50524

[Term]
id: CHEBI:50526
name: phenolate
def: "Salts of phenols" []
synonym: "Phenoxy ion" EXACT [ChemIDplus:]
synonym: "phenoxide anion" EXACT [NIST Chemistry WebBook:]
synonym: "phenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenol ion" EXACT [ChemIDplus:]
synonym: "C6H5O" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H/p-1/fC6H5O/h7h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISWSIDIOOBJBQZ-YNGBARKCCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3229-70-7 "CAS Registry Number"
xref: Gmelin:2793 "Gmelin Registry Number"
xref: Beilstein:3587965 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3229-70-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Sodium phenate" EXACT [ChemIDplus:]
synonym: "Sodium phenoxide" EXACT [ChemIDplus:]
synonym: "sodium phenolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5NaO" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O.Na/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1/fC6H5O.Na/h7h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NESLWCLHZZISNB-NYXUQPKFCH" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:139-02-6 "CAS Registry Number"
xref: Beilstein:3597300 "Beilstein Registry Number"
xref: ChemIDplus:139-02-6 "CAS Registry Number"
xref: KEGG DRUG:D05455 "KEGG DRUG"
is_a: CHEBI:50526
relationship: has_role CHEBI:48219

[Term]
id: CHEBI:50539
name: thiolate anion
alt_id: CHEBI:58617
synonym: "thiolate anion" EXACT [ChEBI:]
synonym: "thiolates" RELATED [ChEBI:]
synonym: "thiolate anions" EXACT [ChEBI:]
synonym: "thiolate" EXACT [ChEBI:]
synonym: "[S-][*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:25696

[Term]
id: CHEBI:32671
name: iminodimethanethiolate
def: "A thiolate anion that has formula C2H5NS2." []
synonym: "DTN" EXACT [COMe:]
synonym: "iminodimethanethiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)S-CH2-NH-CH2-S(-)" EXACT [ChEBI:]
synonym: "C2H5NS2" RELATED FORMULA [ChEBI:]
synonym: "[S-]CNC[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p-2/fC2H5NS2/h4-5h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQYHHBYNPBMDEF-ZMBVXITNCT" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000152 "COMe"
is_a: CHEBI:50539

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5N4O3S2/h5-6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPCFSEIOYQJRDN-PDJIXVJHCV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H12NO7P2/h7-8,10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGSPWJRAVKPPFI-KNMFROKCCB" EXACT 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" EXACT [ChEBI:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
synonym: "C[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3O/c1-2/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBTOZLQBSIZIKS-UHFFFAOYAS" EXACT 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" EXACT [ChEBI:]
synonym: "C2H5O" RELATED FORMULA [ChEBI:]
synonym: "CC[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O/c1-2-3/h2H2,1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHFAWKCIHAUFRX-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1839415 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H11Br4O5/h27h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQLYYENAJNILOX-CCZRKBGNCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3575811 "Beilstein Registry Number"
is_a: CHEBI:37141
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC68H52Cl4N4O19/h77,79h,73-74H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTVJOXUQMSDIAV-RZVPMTRJCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25696
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52958
name: calcium green 1(6-)
def: "A cationic xanthene dye-based amide comjugate." []
synonym: "calcium green 1 cation" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H27Cl2N3O16/h49-50h,46H/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSQJDHCDTNBIHZ-RRTJQBDECO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:31624
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC35H28N4O5.Mg/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUNIUPXPPBQKSQ-VDFACOFDDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:30619

[Term]
id: CHEBI:57306
name: protoporphyrin(2-)
def: "Dicarboxylate anion of protoporphyrin." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC34H32N4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSFOVUSSGSKXFI-NXDQBDRQDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3897489 "Beilstein Registry Number"
xref: Beilstein:9313467 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H38N4O4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHSGPDMIQQYNAX-GXJMQKCQCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:15435

[Term]
id: CHEBI:57308
name: uroporphyrinogen III(8-)
def: "Octacarboxylate anion of uroporphyrinogen III." []
synonym: "3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H36N4O16/q-8" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUHWZXWWOFSFKF-IMSAEVDDCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58941
relationship: is_conjugate_base_of CHEBI:15437

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H40N4O8/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIUVHXTXUXOFEB-AYGCPYIICB" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H30N4O6.Mg/q-4;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSVKRUWOLPKKOO-NCAMBNIQDT" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H34N4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXWYEAZHZLZDGM-QCMJOIHEDR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H30N4O5.Mg/q-4;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNSKJTNUDHVNJT-RQRWQTJMDM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H32N4O6.Mg/q-4;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLCXPQHXALJFPR-PXNCGXCZDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H33N4O3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEGUQQKIFBYXLG-VTQIHNNIDH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H32N4O5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSGTVFFMFUJNOZ-DQEZSFMADW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48399
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:58945

[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: "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\\[*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:50998
is_a: CHEBI:58946

[Term]
id: CHEBI:58521
name: trans-3-enoyl-CoA(4-)
def: "The tetraanion of a trans-3-enoyl-CoA compound." []
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\\[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:27700

[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: "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[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:52831

[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[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:52832

[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" EXACT SMILES [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15450

[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" EXACT SMILES [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15451

[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)[*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15455
is_a: CHEBI:58946

[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)[*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15456
is_a: CHEBI:58946

[Term]
id: CHEBI:57347
name: 3-oxoacyl-CoA(4-)
def: "The tetraanion 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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15489
is_a: CHEBI:58946

[Term]
id: CHEBI:58783
name: 2-hydroxy-3-methylacyl-CoA(4-)
def: "The tetraanion of a 2-hydroxy-3-methylacyl-CoA compound." []
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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49173
is_a: CHEBI:58946

[Term]
id: CHEBI:58036
name: trans,trans-2,3,4,5-tetradehydroacyl-CoA(4-)
def: "The tetraanion of a 2-hydroxy-3-methylacyl-CoA compound." []
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anion" EXACT [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA anions" EXACT [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanions" EXACT [ChEBI:]
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoA tetraanion" EXACT [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\\[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:17157

[Term]
id: CHEBI:58342
name: acyl-CoA(4-)
def: "The tetraanion of an acyl-CoA compound." []
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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17984
is_a: CHEBI:58946

[Term]
id: CHEBI:58410
name: 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-)
def: "Conjugate base of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H39N8O18P3S/h31-32H,30H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNGNJOBQFRZLRY-OEPNHFITDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:18206

[Term]
id: CHEBI:58507
name: 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
def: "Tetraanionic form of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H74N7O21P3S/h50-51H,49H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWLXQJGPNLCTLM-IXXVBKSNDF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27379
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H39N7O19P3S/h34-35H,33H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIZCKPNGZPENDV-JOENDNHQDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:27639

[Term]
id: CHEBI:58528
name: 3-hydroxypropanoyl-CoA(4-)
def: "Tetraanion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H36N7O18P3S/h26-27H,25H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BERBFZCUSMQABM-JOEMRARTDS" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27762
is_a: CHEBI:58946

[Term]
id: CHEBI:58543
name: cis-dodec-3-enoyl-CoA(4-)
def: "An acyl-CoA oxoanion that has formula C33H52N7O17P3S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H52N7O17P3S/h35-36H,34H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEMIVMKTVGRFTD-WAMGDYHGDY" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:27989
is_a: CHEBI:58946

[Term]
id: CHEBI:58574
name: 4-hydroxybutyryl-CoA(4-)
def: "Tetraanion of 4-hydroxybutyryl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H38N7O18P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAMBWCGEVIAQBF-JMXRVKNCDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:28522

[Term]
id: CHEBI:58583
name: 4-acetamidobutanoyl-CoA(4-)
def: "Tetraanion of 4-acetamidobutanoyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H41N8O18P3S/h29-31H,28H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEKGDRAHBCQADD-FPJBJJJPDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28684
is_a: CHEBI:58946

[Term]
id: CHEBI:58630
name: N-methylanthraniloyl-CoA(4-)
def: "Tetraanion of N-methylanthraniloyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H39N8O17P3S/h32-33H,30H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYCZFHXLKCLDQL-HJKRILSZDI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:30305
is_a: CHEBI:58946

[Term]
id: CHEBI:57252
name: (E)-cinnamoyl-CoA(4-)
def: "Tetraanion of (E)-cinnamoyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H38N7O17P3S/h32-33H,31H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-KFAMCHQADR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10956
is_a: CHEBI:58946

[Term]
id: CHEBI:57253
name: (R)-2-benzylsuccinyl-CoA(4-)
def: "Tetraanion of (R)-2-benzylsuccinyl-CoA." []
synonym: "3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2R)-2-benzyl-3-carboxypropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H41N7O19P3S/h34-35H,33H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIRGTNPWUTXDFF-HLUJIUJSDH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:10970
is_a: CHEBI:58946

[Term]
id: CHEBI:57254
name: (R)-phenyllactoyl-CoA(4-)
def: "Tetraanion of (R)-phenyllactoyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H40N7O18P3S/h32-33H,31H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKMUDVUPQINOSF-WTIFGBTADC" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11010
is_a: CHEBI:58946

[Term]
id: CHEBI:57271
name: indol-3-ylacetyl-CoA(4-)
def: "Tetraanion of indol-3-ylacetyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H39N8O17P3S/h33-34H,32H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXOGUAPLOCTRFO-MQAVIBSGDI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12755
is_a: CHEBI:58946

[Term]
id: CHEBI:57276
name: feruloyl-CoA(4-)
def: "Tetraanion of feruloyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H40N7O19P3S/h33-34H,32H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBXZVJQQDAJGSO-DKBMOYAHDU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:14261
is_a: CHEBI:58946

[Term]
id: CHEBI:57286
name: acetoacetyl-CoA(4-)
def: "Tetraanion of acetoacetyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H36N7O18P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJFDKHTZOUZBOS-LDMVHUNWDR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15345
is_a: CHEBI:58946

[Term]
id: CHEBI:57288
name: acetyl-CoA(4-)
def: "Tetraanion of acetyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H34N7O17P3S/h25-26H,24H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSLZBFCDCINBPY-VOPKFIECDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8468140 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:15351
is_a: CHEBI:58946

[Term]
id: CHEBI:57291
name: 3-oxopristanoyl-CoA(4-)
def: "Tetraanion of 3-oxopristanoyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H66N7O18P3S/h42-43H,41H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQFYRDGBRBDQQG-KDSYVZQPDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15371

[Term]
id: CHEBI:57292
name: succinyl-CoA(5-)
def: "Pentaanion of succinyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups as well as the carboxy function." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H35N7O19P3S/h27-28H,26H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNOYUJKHFWYWIR-GACUVPLSDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15380

[Term]
id: CHEBI:57311
name: (1-hydroxycyclohexyl)acetyl-CoA(4-)
def: "Tetraanion of (1-hydroxycyclohexyl)acetyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H44N7O18P3S/h31-32H,30H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWNCFVRYBIYOCK-GWHBYNBDDZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15448
is_a: CHEBI:58946

[Term]
id: CHEBI:57312
name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-)
def: "Tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H40N7O18P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEKYNTFSOBAABV-SSWPEMHSDJ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15449
is_a: CHEBI:58946

[Term]
id: CHEBI:57315
name: (R)-3-hydroxybutanoyl-CoA(4-)
def: "Tetraanion of (R)-3-hydroxybutanoyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H38N7O18P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-OHIZGPRSDN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15452
is_a: CHEBI:58946

[Term]
id: CHEBI:57316
name: (S)-3-hydroxybutanoyl-CoA(4-)
def: "Tetraanion of (S)-3-hydroxybutanoyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H38N7O18P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-PQFUGHLKDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15453
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H37N7O20P3S/h28-29H,27H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-DNQWQTOADN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H36N7O22P3S/h29-30H,28H2/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHVFHZGGMJDGGZ-WCJNVISEDT" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15459
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H56N7O17P3S/h37-38H,36H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-CMQUGTCYDC" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15460
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H56N7O17P3S/h37-38H,36H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-VRXRUMLODG" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15461
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H37N7O20P3S/h28-29H,27H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-JDUICGFEDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:36882

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H36N7O17P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-PIWALHGXDV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:36926
is_a: CHEBI:58946

[Term]
id: CHEBI:58677
name: (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
def: "Tetraanion of (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H76N7O20P3S/h50-51H,49H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-LHJSXZAHDT" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37642
is_a: CHEBI:58946

[Term]
id: CHEBI:57325
name: (E,E)-piperonyl-CoA(4-)
def: "Tetraanion of (E,E)-piperonyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H40N7O19P3S/h35-36H,34H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEVZCNXLEOONCV-RWOVANAFDJ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15464
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H35N7O19P3S/h27-28H,26H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-OTCNCTLGDD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H35N7O19P3S/h27-28H,26H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-KBYNMRGRDV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15466
is_a: CHEBI:58946

[Term]
id: CHEBI:57329
name: 2,4-dichlorobenzoyl-CoA(4-)
def: "Tetraanion of 2,4-dichlorobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H34Cl2N7O17P3S/h32-33H,31H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBVYUVNTXZVQRL-GMNVFVMTDJ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15470
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H52N7O17P3S/h35-36H,34H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRFYVBULXZMEDE-URPUBYJWDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15471
is_a: CHEBI:58946

[Term]
id: CHEBI:57331
name: anthranilyl-CoA(4-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H37N8O17P3S/h31-32H,30H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLURBJBQJZCJHJ-TXIGJFJADQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15472
is_a: CHEBI:58946

[Term]
id: CHEBI:57332
name: crotonoyl-CoA(4-)
def: "Tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H36N7O17P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-UXZHDCIHDM" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15473
is_a: CHEBI:58946

[Term]
id: CHEBI:57333
name: 2-furoyl-CoA(4-)
def: "Tetraanion of 2-furoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H34N7O18P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIKOXWXMCPEVLL-LPKPUNJIDN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15474
is_a: CHEBI:58946

[Term]
id: CHEBI:57334
name: 2-hydroxyphytanoyl-CoA(4-)
def: "Tetraanion of 2-hydroxyphytanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H70N7O18P3S/h43-44H,42H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNVFJMYPVBOLKV-QSIJHUDEDS" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15475
is_a: CHEBI:58946

[Term]
id: CHEBI:57335
name: 2-methylacetoacetyl-CoA(4-)
def: "Tetraanion of 2-methylacetoacetyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H38N7O18P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHNODHRSCRALBF-QOUUTIOPDM" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15476
is_a: CHEBI:58946

[Term]
id: CHEBI:57336
name: 2-methylbutanoyl-CoA(4-)
def: "Tetraanion of 2-methylbutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H40N7O17P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYNVNYDEQMMNMZ-WCMSADFJDU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15477
is_a: CHEBI:58946

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H38N7O17P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-WMEZCORFDO" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15478
is_a: CHEBI:58946

[Term]
id: CHEBI:57338
name: isobutyryl-CoA(4-)
def: "Tetraanion of isobutyryl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H38N7O17P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEWHYWSPVRZHCT-YSZXROGDDJ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15479
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H45N7O19P3S/h34-35H,33H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVEJAKPMABGOEE-NASYKNLTDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15480

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H38N7O18P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWEOGFZEFHPUAM-LFEJHNSWDQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15481

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H47N7O20P3S/h34-35H,33H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATTJZXQHBIJXLV-DAZPOGGIDE" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15483
is_a: CHEBI:58946

[Term]
id: CHEBI:57342
name: 3-hydroxybenzoyl-CoA(4-)
def: "Tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H36N7O18P3S/h30-31H,29H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTBCMZVWWNFUFR-AMQZOOIPDP" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15484
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}" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H41N7O20P3S/h30-31H,29H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGEBXBQECGWCRH-ULPHVOFYDJ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15485
is_a: CHEBI:58946

[Term]
id: CHEBI:57344
name: 3-methylbut-2-enoyl-CoA(4-)
def: "Tetraanion of 3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H38N7O17P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXIPALATIYNHJN-VDNJIQIJDE" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15486
is_a: CHEBI:58946

[Term]
id: CHEBI:57345
name: 3-isovaleryl-CoA(4-)
def: "Tetraanion of 3-isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H40N7O17P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYVZIWWBJMYRCD-WMFOSGMNDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15487
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H37N7O19P3S/h29-30H,28H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMMFWDHIXCPOHZ-DGRFHHCUDB" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H37N7O20P3S/h29-30H,28H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKKKAAPGXHWXOO-MSAMFEJCDL" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15490
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H60N7O18P3S/h39-40H,38H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQMPLXPCRJOSHL-NNPLMNTPDO" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15491
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H39N7O20P3S/h30-31H,29H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJXFOFKTZDJLMQ-MPKXLFSWDD" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15492
is_a: CHEBI:58946

[Term]
id: CHEBI:57351
name: 4,8,12-trimethyltridecanoyl-CoA(4-)
def: "Tetraanion of 4,8,12-trimethyltridecanoyl-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-[(4,8,12-trimethyltridecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H62N7O17P3S/h39-40H,38H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYUOZFCHODHLHG-RCKYJDMKDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15495

[Term]
id: CHEBI:57352
name: 4-aminobutanoyl-CoA(3-)
def: "Trianion of 4-aminobutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions and protonation of the amino group." []
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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H40N8O17P3S/h26,28-29H,27H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHFBTTVZSVBPFP-LMXXTEMEDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H35N7O19P3S/h28-29H,27H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=URTLOTISFJPPOU-TUVCUZLADI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15497
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H35ClN7O17P3S/h31-32H,30H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEPSOKCZMQPCBI-JGMBCEGQDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15498
is_a: CHEBI:58946

[Term]
id: CHEBI:57355
name: 4-coumaroyl-CoA(4-)
def: "Tetraanion of 4-coumaroyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H38N7O18P3S/h32-33H,31H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMZOKBALNZWDKI-XVCXXYHMDY" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15499
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H36N7O18P3S/h30-31H,29H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTVXPVBFJBTNIJ-AMQZOOIPDN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15500
is_a: CHEBI:58946

[Term]
id: CHEBI:57357
name: 5-hydroxypentanoyl-CoA(4-)
def: "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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H40N7O18P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMSWDUXCNHIVFP-XZMAXBTFDN" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15501
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H33N7O18P3S2/h35h,28-29H,27H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVBINDTXSDBAEW-GHLOQGLHDZ" EXACT 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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H39N7O19P3S/h30-31H,29H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLSPXYVUFSDGNY-VYNFAHEYDM" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15503
is_a: CHEBI:58946

[Term]
id: CHEBI:57360
name: pimeloyl-CoA(5-)
def: "Pentaanion of pimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H41N7O19P3S/h30-31H,29H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYCRXMTYUZDUGA-BLYAENBHDP" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15504
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H40N7O18P3S/h30-31H,29H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBCJUEJWJADAGR-VFVLTFMYDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15505

[Term]
id: CHEBI:57362
name: beta-alanyl-CoA(3-)
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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H38N8O17P3S/h25,27-28H,26H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUWSXZUPLIXLGD-KGLIFGEVDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15507

[Term]
id: CHEBI:57363
name: gamma-linolenoyl-CoA(4-)
def: "Tetraanion of gamma-linolenoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H60N7O17P3S/h41-42H,40H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZQYPTBYQYZGRU-NZPROIOVDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15508
is_a: CHEBI:58946

[Term]
id: CHEBI:57364
name: 2-succinylbenzoyl-CoA(5-)
def: "Pentaanion of 2-succinylbenzoyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H39N7O20P3S/h34-35H,33H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVOVYFCDODUXLY-WHYGCROCDF" EXACT 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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H33N7O19P3S/h35h,28-29H,27H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDJHMFITFRNMIE-HYLIBBHADH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15510
is_a: CHEBI:58946

[Term]
id: CHEBI:57366
name: L-3-aminobutanoyl-CoA(3-)
def: "Trianion of L-3-aminobutanoyl-CoA arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H40N8O17P3S/h26,28-29H,27H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCSDHAPTHIKZLY-GIPJLLGADD" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15512
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H34N7O17P3S/h26-27H,25H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=POODSGUMUCVRTR-QCYYTMTMDI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15513
is_a: CHEBI:58946

[Term]
id: CHEBI:57368
name: arachidonoyl-CoA(4-)
def: "Tetraanion of arachidonoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H62N7O17P3S/h43-44H,42H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDEPVTUUCBFJIW-WYHBRRDJDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15514

[Term]
id: CHEBI:57369
name: benzoyl-CoA(4-)
def: "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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H36N7O17P3S/h30-31H,29H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEVJTUNLALKRNO-GQRUKXAGDH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15515
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H46N9O18P3S2/h33-34,38-39H,32H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNMONPKUDXWVKE-RRFCXKSHDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15516

[Term]
id: CHEBI:57371
name: butyryl-CoA(4-)
def: "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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H38N7O17P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRFNGMNYKDXRTN-IVGXZMHQDZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15517
is_a: CHEBI:58946

[Term]
id: CHEBI:57324
name: cinnamoyl-CoA(4-)
def: "Tetraanion of cinnamoyl-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-phenylprop-2-enoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H38N7O17P3S/h32-33H,31H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-MHSHZCHJDK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15463
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H76N7O19P3S/h50-51H,49H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBYLHTNKEWSLBA-CEOVVIRHDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48474
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H64N7O18P3S/h40-41H,39H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOYKDOHWNYIPQD-VOUSUONFDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49174
is_a: CHEBI:58946

[Term]
id: CHEBI:58785
name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-)
def: "Tetraanion of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA arising from deprotonation of the phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H38N7O19P3S/h30-31H,29H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZYRZXMIVBMRTC-FVCVFDEBDV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49178
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H37N7O19P3S/h29-30H,28H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYSXESTVCZRDBA-RJRVGJGYDH" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49179
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H38N7O18P3S/h29-30H,28H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTYJHFRYROLBDM-UGSSSAIKDG" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49180
is_a: CHEBI:58946

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H38N7O19P3S/h32-33H,31H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHRGJMIMHCLHRG-ACSSLWBRDG" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15518
is_a: CHEBI:58946

[Term]
id: CHEBI:57373
name: choloyl-CoA(4-)
def: "Tetraanion of choloyl-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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H70N7O20P3S/h47-48H,46H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKWNOTQHFKYUNU-YUIQKAALDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15519
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H38N7O17P3S/h30-31H,29H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHXBZDHPKCDGKN-SYJQDWHADA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15520
is_a: CHEBI:58946

[Term]
id: CHEBI:57375
name: lauroyl-CoA(4-)
def: "Tetraanion of lauroyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H54N7O17P3S/h35-36H,34H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMCXGHLSVALICC-BLLVLPHKDM" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15521
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H32N7O17P3S/h24-25H,23H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXMOKYXNAPLNCW-KNUXKAKADC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15522

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H46N7O17P3S/h33-34H,32H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWLPCGPDGSQPGT-DMTZCAQPDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15523

[Term]
id: CHEBI:57378
name: glutaryl-CoA(5-)
def: "Pentaanion of glutaryl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H37N7O19P3S/h28-29H,27H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYKWLIJQEHRDNH-YMGQSYGPDK" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15524
is_a: CHEBI:58946

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H62N7O17P3S/h39-40H,38H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNBKLUUYKPBKDU-ISDMVSPGDB" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15525
is_a: CHEBI:58946

[Term]
id: CHEBI:57380
name: icosanoyl-CoA(4-)
def: "Tetraanion of icosanoyl-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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H70N7O17P3S/h43-44H,42H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYLSVNBJLYCSSW-KUFFOGJSDM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
is_a: CHEBI:15527

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H35N7O19P3S/h28-29H,27H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFVGYLGSSJPRKW-OKPXOSOUDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15528

[Term]
id: CHEBI:57382
name: lactoyl-CoA(4-)
def: "Tetraanion of lactoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H36N7O18P3S/h26-27H,25H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIWKEBOLLIEAIL-ODHOJPHTDV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15529
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H62N7O17P3S/h41-42H,40H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YECLLIMZHNYFCK-KWNDXAPLDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15530

[Term]
id: CHEBI:57384
name: malonyl-CoA(4-)
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H33N7O19P3S/h26-27H,25H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTYOQGRJFJAKNA-JNFXLHHADS" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15531
is_a: CHEBI:58946

[Term]
id: CHEBI:57385
name: myristoyl-CoA(4-)
def: "Tetraanion of myristoyl-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-(tetradecanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H58N7O17P3S/h37-38H,36H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUAFKXOFBZQTQE-SUYDSDBEDQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15532
is_a: CHEBI:58946

[Term]
id: CHEBI:57386
name: octanoyl-CoA(4-)
def: "Tetraanion of octanoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H46N7O17P3S/h31-32H,30H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQMZYOXOBSXMII-OPSKABPCDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15533
is_a: CHEBI:58946

[Term]
id: CHEBI:57387
name: oleoyl-CoA(4-)
def: "Tetraanion of oleoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H64N7O17P3S/h41-42H,40H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDUHQPOXLUAVEE-WLDKBAANDR" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15534
is_a: CHEBI:58946

[Term]
id: CHEBI:57388
name: oxalyl-CoA(5-)
def: "Pentaanion of oxalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H31N7O19P3S/h25-26H,24H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVXMZFTWJVBUHP-XDFPPHCEDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15535

[Term]
id: CHEBI:57389
name: pentanoyl-CoA(4-)
def: "Tetranion of pentanoyl-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-(pentanoylsulfanyl)ethyl]amino}propyl)amino]butyl} diphosphate)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H40N7O17P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXUATCUKICAIOA-WMFOSGMNDF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15536
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC29H38N7O17P3S/h31-32H,30H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIGIFDRJFZYEEQ-HRWKBMRVDO" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15537
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H70N7O17P3S/h43-44H,42H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRJQGHHZMSOUEN-OLBYXIGNDF" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15538
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H36N7O17P3S/h26-27H,25H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAQREVBBADEHPA-FUXXVVDXDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15539
is_a: CHEBI:58946

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H42N7O20P3S/h34-35H,33H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBFUWESMWRUGFY-BDFDOVCODQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15540

[Term]
id: CHEBI:57394
name: stearoyl-CoA(4-)
def: "Tetraanion of stearoyl-CoA arising from deprotonation of phosphate and diphosphate functions." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H66N7O17P3S/h41-42H,40H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIARJEKBADXQJG-NZOJQURHDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15541

[Term]
id: CHEBI:57395
name: thiophene-2-carbonyl-CoA(4-)
def: "Tetraanion of thiophene-2-carbonyl-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-[(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H34N7O17P3S2/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=APTYNAZODMUFPO-JNWNKKEKDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
relationship: is_conjugate_base_of CHEBI:15542

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H36N7O17P3S/h27-28H,26H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=UATIGEHITDTAGF-PIWALHGXDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58946
is_a: CHEBI:15543

[Term]
id: CHEBI:58456
name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-)
def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate." []
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: "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)OC[C@@H](COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18348
is_a: CHEBI:58945

[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" EXACT [ChEBI:]
synonym: "C5H6O5PR2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" EXACT 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" EXACT [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" EXACT 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: "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: "C8H11NO10PR" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11750
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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29089
is_a: CHEBI:58945

[Term]
id: CHEBI:57739
name: phosphatidate(2-)
def: "Dianion of a phosphatidic acid arising from deprotonation of both phosphate OH groups." []
synonym: "phosphatidate" EXACT [ChEBI:]
synonym: "phosphatidate dianion" EXACT [ChEBI:]
synonym: "phosphatidates" EXACT [ChEBI:]
synonym: "C5H5O8PR2" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:16337
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" EXACT [ChEBI:]
synonym: "CDP-acylglycerol dianions" EXACT [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" EXACT 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" EXACT [ChEBI:]
synonym: "C5H7O6PR2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O" EXACT 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." []
synonym: "1-phosphatidyl-1D-myo-inositol anion" EXACT [ChEBI:]
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" EXACT [ChEBI:]
synonym: "C11H16O13PR2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O" EXACT 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." []
synonym: "1-acyl-sn-glycerol 3-phosphate dianion" EXACT [ChEBI:]
synonym: "1-acyl-sn-glycerol 3-phosphate dianions" EXACT [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" EXACT 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: "C36H61N2O17P2R(C5H8)n" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15926
is_a: CHEBI:58945

[Term]
id: CHEBI:57643
name: 1,2-diacyl-sn-glycero-3-phosphocholine(1-)
def: "The conjugate base of a 1,2-diacyl-sn-glycero-3-phosphocholine compound formed by deprotonation of the phosphate OH group." []
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" EXACT 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" EXACT [ChEBI:]
synonym: "1-alkyl-sn-glycerol 3-phosphate anion" EXACT [ChEBI:]
synonym: "1-alkyl-sn-glycerol 3-phosphate dianion" EXACT [ChEBI:]
synonym: "1-alkyl-sn-glycerol 3-phosphate dianions" EXACT [ChEBI:]
synonym: "C3H6O6PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CO[*])COP([O-])([O-])=O" EXACT 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: "C19H35NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O" EXACT 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." []
synonym: "nucleoside monophosphate anion" EXACT [ChEBI:]
synonym: "nucleoside monophosphate anions" EXACT [ChEBI:]
synonym: "nucleoside monophosphate dianions" EXACT [ChEBI:]
synonym: "nucleoside monophosphate dianion" EXACT [ChEBI:]
synonym: "C5H8O7PR" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*]" EXACT 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" EXACT [ChEBI:]
synonym: "O-alkylglycerone phosphate anions" EXACT [ChEBI:]
synonym: "O-alkylglycerone phosphate dianion" EXACT [ChEBI:]
synonym: "O-alkylglycerone phosphate dianions" EXACT [ChEBI:]
synonym: "C3H4O6PR" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(=O)OCC(=O)CO[*]" EXACT 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." []
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: "O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O" EXACT 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" EXACT 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" EXACT 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-)
def: "The pentaanion of a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate." []
synonym: "C11H14O19P3" 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)OC[C@@H](COC([*])=O)OC([*])=O" EXACT 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." []
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: "O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O" EXACT 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" EXACT [ChEBI:]
synonym: "1-phosphatidyl-1D-myo-inositol 5-phosphate trianions" EXACT [ChEBI:]
synonym: "C11H15O16P2R2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O" EXACT 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-)
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: "O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O" EXACT 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." []
synonym: "C11H15O16P2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O" EXACT 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" EXACT SMILES [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:17555

[Term]
id: CHEBI:58332
name: CDP-diacylglycerol(2-)
def: "Dianion of a CDP-diacylglycerol arising from deprotonation of both phosphate OH groups." []
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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-PJPWXHNRDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:11180720 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18169
is_a: CHEBI:58945
relationship: has_functional_parent CHEBI:17268

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC20H39O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITPLBNCCPZSWEU-BFNXCRAPDR" EXACT 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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC55H89O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-NXGIQHHKDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4287838 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-SKFDRVDJDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3911528 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18205
is_a: CHEBI:58945
relationship: has_functional_parent CHEBI:28729

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H22NO10PS3/h14H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBGQLHXSMIBYLN-DXFDNNPEDE" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9O15P3/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-MSZHXZCVDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4896056 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC50H81O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-CEUGSQPHDO" EXACT 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." []
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: "C9H15N4O9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CNc1[nH]c(=O)[nH]c(=O)c1N)[C@]([H])(O)[C@]([H])(O)COP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H15N4O9P/h11-13H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQRINYISXYAZKL-NMCYZYMODU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18247
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H22N2O17P2/h16H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQLQOXLUCGXKHS-DIFOUNQZDI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18251
is_a: CHEBI:58945

[Term]
id: CHEBI:58424
name: 1-(5-phospho-D-ribosyl)-ATP(6-)
def: "Hexaanion of 1-(5-phospho-D-ribosyl)-ATP." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H19N5O20P4/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKNHJBVBFHDXGR-ZATYCKIRDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:18263

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H13N2O9P/h9-10H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDXLUNDMVKSKHO-VEAULAIYDS" EXACT 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: "C33H57NO12P2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/fC33H57NO12P2/h34H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSVKTXNITHYTDN-BABMVPEODY" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H21O14P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LABSPYBHMPDTEL-YJYFYHSUDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3744918 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18283
is_a: CHEBI:58945
relationship: has_functional_parent CHEBI:16551

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-NPXOBPJDDY" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H21N5O15P2/h18H,16H2/q-4/b17-3+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOUSHGMTBIIAHR-BIEYGPJLDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H24N6O15P2/h22H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SENPVEZBRZQVST-AZUPIWQRDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:14105

[Term]
id: CHEBI:58439
name: UDP-D-galactose(2-)
def: "Dianion of UDP-D-galactose." []
synonym: "UDP-D-galactose dianion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H22N2O17P2/h16H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-PWALIONCDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8529445 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18307
is_a: CHEBI:58945

[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: "[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m0/s1/fC9H18O11P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMVUIWJCUQSHLZ-FCZNXKLIDB" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N5O16P4/h11H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWMWAMFHUSTZTA-SFEVJINPDE" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H12N2O5P/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMJGSOSNSPKHNH-XXSKLNNJCW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18335
is_a: CHEBI:58945

[Term]
id: CHEBI:58452
name: 4-(phosphonatooxy)-L-threonine
def: "Conjugate base of 4-(phosphonooxy)-L-threonine." []
synonym: "(2S,3S)-3-ammonio-3-carboxy-2-hydroxypropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(phosphonatooxy)-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO7P" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-1/t2-,3+/m1/s1/fC4H9NO7P/h5,7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKHAKIJOKDGEII-WGFQSUAVDY" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18336
is_a: CHEBI:58945

[Term]
id: CHEBI:58453
name: 5-amino-6-(5-phosphoribosylamino)uracil(2-)
def: "Dianion of 5-amino-6-(5-phosphoribosylamino)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" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H13N4O9P/h11-13H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZEXYCAGPMYXLX-SFVSYRPIDR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H14N2O8P/h8-9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBQMLSFOUZUIOB-BJEJYAKDDV" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12N5O13P3/h11,14H,10H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGGUVLXVLHAAGT-LZKDVIRLDU" EXACT 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: "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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC68H127N2O20P/h69-70H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLDJGHAAKRKPAV-BGADOONEDN" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H13N4O9P/h13H,11H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABCOOORLYAOBOZ-MAJMPOHLDV" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-YYLDEDMXDX" EXACT 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=1/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/fC47H80N2O22P2/h48-49H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMBCFQGXXHOGEH-JYWSGHSEDU" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H13N4O8P/h11H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOTGFIUVDGNKRI-CSHNONCNDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6669264 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18406
is_a: CHEBI:58945

[Term]
id: CHEBI:58477
name: N(omega)-phosphonato-L-arginine
def: "Conjugate base of N(omega)-phospho-L-arginine." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H14N4O5P/h7,9-10H,8H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCTIOCVIZPCTGO-MSGKSXBIDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58945
is_a: CHEBI:35238
relationship: is_conjugate_base_of CHEBI:18412

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H15N3O8P/h10-11H,9H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMCOGCVKOAOZQM-IYLJJUJXDO" EXACT 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" EXACT [ChEBI:]
synonym: "C5H10O9P2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H10O9P2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFRQRNJMIIUYDI-NPHYUVDQDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:9070121 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:18425
is_a: CHEBI:58945

[Term]
id: CHEBI:58484
name: 1D-myo-inositol 1,2-cyclic phosphate(2-)
def: "Dianion 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O8P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXHMVNXROAUURW-ZVPGNLFKDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5082175 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H71N11O11P.C10H12N5O3.Co/h55H,49-54H2;11H2;/q-3;;m/b31-19-,41-24-,42-25-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQCMBMUJJHSGIF-ZJWZOZPODW" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H13NO8P/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMJBYRVFGYXULK-PELSCQFTDH" EXACT 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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H21N5O15P2/h18H,16H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLKFNHOCHNCLII-OZJDJRBNDD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H24N10O16P3/h21-22H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCICUPZZLIQAPA-XVMVVWDYDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:9110836 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7PS/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTFITTQBRJDSTL-OBDFNCHUDE" EXACT 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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H14N3O10P2/h11H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHFOWZBOBJJZAP-PFLOXHAMDO" EXACT 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: "[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)COP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/t3-,4-,6-/m1/s1/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZYFNQCWJLIAKE-IJSZEMGPDK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O7PS/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNSJRYUMVMWNMC-JTJZUMPNDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:11409869 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:28096
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H51N3O19P2/h32-33H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZSJGZGYQDNRRX-PWDUKHLIDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28131
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H33O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-VIGYTWIRDH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H23N2O8PS/h14-15H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJFWMDFTVVFMHY-XQBPWVSJCN" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H14NO9P/h9H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDSLHWJDSQGPEE-NXVZHKSQDB" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H8NO7P/h6H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-QGRFIHCUDV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1/fC3H9NO4P/h4H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-QBYYLDMQDC" EXACT 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" EXACT [IUPAC:]
synonym: "C5H11O8P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H11O8P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-PXQZHXGIDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:10092856 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C5H9O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9O7P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-DJJKLNCADD" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O12P2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXWOAJXNVLXPMU-JKRCOROVDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4213776 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H51N7O26P2/h36-41H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUHLBZKCGUXHGP-AZIGBKLTDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H10NO6P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHOMFKWHIQZTHY-AZCSIZAKCJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H13N3O7P/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDACUKOKVHBVHJ-QHHMAAIFDD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12N3O10P2/h10H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTDHDKPUHBLBTL-AMROADOPDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:11523255 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N5O10P2/h14H,11H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIKGWCTVFSRMJU-UAHSGXBCDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:11523263 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:28862
is_a: CHEBI:58945

[Term]
id: CHEBI:58597
name: 1-phosphatidyl-myo-inositol 4,5-bisphosphate(4-)
def: "Tetraanion of 1-phosphatidyl-myo-inositol 4,5-bisphosphate." []
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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:28910
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H11N3O7P2/h6-7H,5H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKVVAASQKFJYKN-BOBRDSCFCL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-ZDHOQLQJDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3560164 "Beilstein Registry Number"
xref: Gmelin:2228361 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC61H100O9P/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGWCSVFNNDSUBK-PFGYEJENDU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29051
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-hydroxytetradecanoyl]amino}-4-O-phosphonato-beta-D-glucopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC68H126N2O23P2/h69-70H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVJWZTLXIROHIL-HXFOSTIADV" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:29056
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H14N5O8P/h12,17H,11H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCLCLRXKNJCOJD-AOQXPIIRDP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H33O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-IFZWKUSXDJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H6O27P7/q-13" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-PEYRHDBTDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:7970764 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H33O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-NURQSKQEDI" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC6H7O21P5/q-10" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-KDXMWMOZDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:7685232 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H14N5O9P/h12-13,15H,11H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKMYTDDVUBGBDH-OYDQSGGUDQ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H9O7P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-GXYJQNOVDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11563
is_a: CHEBI:58945

[Term]
id: CHEBI:57260
name: 2-methylbut-2-enoyl-CoA(4-)
def: "Tetraanion of 2-methylbut-2-enoyl-CoA." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H38N7O17P3S/h28-29H,27H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-YBIOSZINDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:11614
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" EXACT [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMTUDJVZIGZBIX-FICDXVMNDO" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O8P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-DNXJQKFIDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5347486 "Beilstein Registry Number"
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: "C36H62N2O17P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/fC41H70N2O17P2/h42-43H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBRZRKKUHJLMCY-NXPNYNJVDQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:12427
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H23N5O15P2/h20H,17H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-PMDWZGQADD" EXACT InChIKey [ChEBI:]
xref: Beilstein:9178112 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:13332
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H24N2O16P2/h17H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-RDYSLAQEDQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:14086
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1/fC3H7NO5P/h4H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIQNVODXENYOFK-KZQHLERSCO" EXACT 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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H32N7O16P3S/h23-24H,22H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGJOEKWQDUBAIZ-UFYIPXTQDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:11604429 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2/fC3H5O5P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUDNQQJOVFPCTF-FYSVXGADCH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H17O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZPAJODTZAAANV-MIGQNCHNDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15395
is_a: CHEBI:58945

[Term]
id: CHEBI:57299
name: ATP(3-)
def: "Trianion of adenosine 5'-triphosphate." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H13N5O13P3/h18H,11H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKHQWZAMYRWXGA-RPUZAAIADS" EXACT InChIKey [ChEBI:]
xref: Beilstein:9535056 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:15422
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H49O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATZKAUGGNMSCCY-CVDKCIOVDM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1/fC4H11NO4P/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLHVJAAEHMLMOI-RRAPPWAECI" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31997
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H23N3O16P2/h16H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGPHZDRCVSLMCF-SVYOELIPDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8377192 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:35242
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H20N5O17P3/h16H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCOLIMYIUOUURJ-YKSCQLFHDE" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:37463
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" EXACT [IUPAC:]
synonym: "C6H11O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHKKZBWRNHGJEZ-YJTUTWCUDI" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H8NO6P/h5H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=USRGIUJOYOXOQJ-ZYLIHZIGDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:37525

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC3H6NO6P/h4H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-DPKNWIPJDX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H11NO7P/h6H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKCBPEVYGOQGJN-FXVKEAIMDI" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O12P2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-JXKWWJFLDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6182446 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-BKQJZZGADW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4909408 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:4251
is_a: CHEBI:58945

[Term]
id: CHEBI:58698
name: molybdopterin(3-)
def: "Trianion of molybdopterin." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H11N5O6PS2/h23h,13,15H,11H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPEUEJRPDGMIMY-YTCXWARXDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:44074

[Term]
id: CHEBI:58708
name: UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-)
def: "Conjugate base of UDP-4-amino-4-deoxy-beta-L-arabinopyranose." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H22N3O15P2/h15-16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWBAKYBSWHQNMQ-OGSRGWRKDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47025
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H33N7O13P2S/h23-24H,22H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDTSHFARGAKYJN-DMOJYUDHDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:15468

[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: "uridine 5'-[3-(4-deoxy-4-formamido-beta-L-arabinopyranosyl) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H21N2O16P2" 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)N2C=CC(=O)[H]C2=O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H23N2O16P2/c18-5-16-6-3-29-14(12(23)9(6)20)32-35(27,28)33-34(25,26)30-4-7-10(21)11(22)13(31-7)17-2-1-8(19)36-15(17)24/h1-2,5-7,9-14,20-23H,3-4H2,(H,16,18)(H,25,26)(H,27,28)/p-2/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1/fC15H21N2O16P2/h16H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUPYNVRDCNSJAO-HGHAGECZDS" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47027
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H18N2O16P2/h15H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=URJZIQLTPCJVMW-HXLJBGLQDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47028
is_a: CHEBI:58945

[Term]
id: CHEBI:58712
name: lipid A(4-)
def: "Tetraanion of lipid A arising from deprotonation of both phosphate functions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC94H174N2O25P2/h95-96H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZQKNULLWNGMCW-JJAZRXBADX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC99H185N3O28P2/h100-102H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMFWPVNDZMQXAY-OTJIRCNRDO" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H13NO8P/h7H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-KRPREWFMDA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H11N3O9P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHLXDWGVSYMXPL-FBBJFGDYDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:11853632 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:48000
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11O9P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-PIFZPPNEDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:4704942 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:48066
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O21P5/q-10" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-KVRHCEKKDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:8035380 "Beilstein Registry Number"
is_a: CHEBI:58945
relationship: is_conjugate_base_of CHEBI:48405

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H20N5O17P3/h16H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUNFRFHBHMFVPH-AFLGWXKRDJ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:48584
is_a: CHEBI:58945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H23N10O15P2/h27-28H,21-22H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEHOHLFQOXAZHX-UYPJFYLADV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC34H52N7O24P2/h35-40H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJBCXPZQHYEFSH-SEAGIEBFDB" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC20H33O7P2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-YTJMYENODR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3574726 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12N5O7P/h11,14H,10H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLSQMGZYOGSOCE-MAQPAOQMDI" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H25N4O11P2/h15H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZZPDXZPRHQOCG-YVGJADFTDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4170622 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H17N5O10P/h18H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULPVJDOMCRTJSN-ZUJSJRFEDA" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:15572
is_a: CHEBI:58945

[Term]
id: CHEBI:58588
name: flavonol(1-)
def: "The conjugate base of a flavonol compound." []
synonym: "flavonolate" EXACT [ChEBI:]
synonym: "C15H4O3R5" RELATED FORMULA [ChEBI:]
synonym: "[O-]c1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" EXACT 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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H13O8/h22h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZMAPBJVXOGOFT-JQCXRUMMCW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:18215
is_a: CHEBI:58588

[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" EXACT [ChEBI:]
synonym: "C21H15O9R3" 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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H21O11/h26h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOMUHHCFAXYRPO-GDLKMQCXDL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC53H79O4/h56h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFPCPZJYSKOLNK-BTPKPZJKDZ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H19O10/h25h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYXNWGACZJSMBT-WGTZIWNKDP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H9O5/h17h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZNIFHPLKGYRTM-JATRNEPFCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6979399 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1/fC6H3O3/h9h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPLIMIJPIZGPIF-VCOKVFCXCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8199492 "Beilstein Registry Number"
is_a: CHEBI:25696
relationship: is_conjugate_base_of CHEBI:18400

[Term]
id: CHEBI:58539
name: L-dehydroascorbic acid(1-)
def: "Conjugate base of L-dehydroascorbic acid." []
synonym: "2-[(1S)-1,2-dihydroxyethyl]-3,4,5-trioxotetrahydrofuran-2-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C-]1OC(=O)C(=O)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,7-8H,1H2/q-1/t2-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OESHPIGALOBJLM-REOHCLBHBJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H11O8/h22h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZASFHSAGASJGRN-CBNQJNQYCD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5N2O3/c1-2-3(8)6-5(10)7-4(2)9/h1H3,(H2,6,7,8,9,10)/q-1/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBBZMONZPQRPMD-ZDKSUBDRCZ" EXACT 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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H9O6/h20h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYRMWMYZSQPJKC-BHAZMNLNCZ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H9N2O4/h12h,9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZNJWVWKTVETCG-KSEPGGAFDX" EXACT 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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H8NO2/h12h,11H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSCXZVPPDJYLDD-JLJOTUGICM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O6/h17h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQOJAGBSKPHQOG-LBBLFKIYCE" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H14O7/h21,23h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-KJUDBHNYDU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H11O5/h17h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DANYIYRPLHHOCZ-WJUFJFSWCH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O6/h17h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PADQINQHPQKXNL-PCUQRLEADJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7O5/h8h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHPMNQOQULEBNK-HHZWAMGQDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5013309 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H5O5/h14h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RROPNRTUMVVUED-IYOWXKJYCI" EXACT 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: "linear tetrapyrrole anions" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H36N4O7/h39H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUGDLVKQDJHHDW-PMPCVSIQDC" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H38N4O7/h39H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHQSFNUIHPNTMW-YTNHGKTBDP" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:47951
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H17O7/h21h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMFXPHNKTUIKLV-CNFNAZRADJ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:49098
is_a: CHEBI:25696

[Term]
id: CHEBI:36916
name: cation
alt_id: CHEBI:3473
alt_id: CHEBI:23058
def: "A monoatomic or polyatomic species having one or more elementary charges of the proton." []
synonym: "Kationen" EXACT [ChEBI:]
synonym: "cation" EXACT [ChEBI:]
synonym: "cationes" EXACT [ChEBI:]
synonym: "Kation" EXACT [ChEBI:]
synonym: "Cation" EXACT [KEGG COMPOUND:]
synonym: "cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "cations" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01373 "KEGG COMPOUND"
is_a: CHEBI:24870

[Term]
id: CHEBI:33702
name: polyatomic cation
def: "A cation consisting of more than one atom." []
synonym: "polyatomic cations" EXACT [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" EXACT [ChEBI:]
synonym: "amino-acid cations" EXACT [ChEBI:]
is_a: CHEBI:33702

[Term]
id: CHEBI:33719
name: alpha-amino-acid cation
synonym: "alpha-amino-acid cations" EXACT [ChEBI:]
synonym: "alpha-amino-acid cation" EXACT [ChEBI:]
synonym: "alpha-amino acid cations" EXACT [ChEBI:]
is_a: CHEBI:33703

[Term]
id: CHEBI:32440
name: alaninium
def: "An alpha-amino-acid cation that has formula C3H8NO2." []
synonym: "alanine cation" EXACT [JCBN:]
synonym: "1-carboxyethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "alaninium" EXACT [JCBN:]
synonym: "C3H8NO2" RELATED FORMULA [ChEBI:]
synonym: "CC([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-GAZRUKEVCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:362663 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "L-alaninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxyethanaminium" EXACT [IUPAC:]
synonym: "C3H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-YJFFXXHBDS" EXACT InChIKey [ChEBI:]
xref: Gmelin:362664 "Gmelin Registry Number"
is_a: CHEBI:32440
relationship: is_enantiomer_of CHEBI:32436
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" EXACT [JCBN:]
synonym: "(1R)-1-carboxyethanaminium" EXACT [IUPAC:]
synonym: "C3H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-CGHRTBPGDQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32440
relationship: is_enantiomer_of CHEBI:32432
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(+)" EXACT [IUPAC:]
synonym: "cysteinium" EXACT [JCBN:]
synonym: "cysteine cation" EXACT [JCBN:]
synonym: "1-carboxy-2-mercaptoethanaminium" EXACT [ChEBI:]
synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2S/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-GRGBLQNVCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:325859 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "D-cysteinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxy-2-mercaptoethanaminium" EXACT [ChEBI:]
synonym: "(1S)-1-carboxy-2-sulfanylethanaminium" EXACT [IUPAC:]
synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2S/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-FEJREYHEDJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:363237 "Gmelin Registry Number"
is_a: CHEBI:32458
relationship: is_enantiomer_of CHEBI:32445
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+)" EXACT [ChEBI:]
synonym: "L-cysteinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1-carboxy-2-mercaptoethanaminium" EXACT [ChEBI:]
synonym: "L-cysteine cation" EXACT [JCBN:]
synonym: "(1R)-1-carboxy-2-sulfanylethanaminium" EXACT [IUPAC:]
synonym: "C3H8NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2S/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-GCMSPRCTDS" EXACT InChIKey [ChEBI:]
xref: Gmelin:325860 "Gmelin Registry Number"
is_a: CHEBI:32458
relationship: is_enantiomer_of CHEBI:32451
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" EXACT [JCBN:]
synonym: "1-carboxy-2-phenylethanaminium" EXACT [IUPAC:]
synonym: "C9H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/fC9H12NO2/h10-11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-ISMVWIHNCC" EXACT 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" EXACT [IUPAC:]
synonym: "L-phenylalanine cation" EXACT [JCBN:]
synonym: "C9H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12NO2/h10-11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-WGOMQDTGDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32505
relationship: is_enantiomer_of CHEBI:32495
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" EXACT [JCBN:]
synonym: "(1R)-1-carboxy-2-phenylethanaminium" EXACT [IUPAC:]
synonym: "D-phenylalaninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12NO2/h10-11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-XFBJNTFVDM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32505
relationship: is_enantiomer_of CHEBI:32487
relationship: is_conjugate_acid_of CHEBI:16998

[Term]
id: CHEBI:32507
name: glycinium
def: "An alpha-amino-acid cation that has formula C2H6NO2." []
synonym: "carboxymethanaminium" EXACT [IUPAC:]
synonym: "NH3(+)-CH2-COOH" EXACT [IUPAC:]
synonym: "H2gly(+)" EXACT [IUPAC:]
synonym: "glycine cation" EXACT [JCBN:]
synonym: "glycinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6NO2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/p+1/fC2H6NO2/h3-4H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-KOBQDDERCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:323509 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "histidine monocation" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10N3O2/h7-9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-URUZGJOQCJ" EXACT 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" EXACT [IUPAC:]
synonym: "D-histidine monocation" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10N3O2/h7-9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-XLQDQONNDK" EXACT InChIKey [ChEBI:]
xref: Gmelin:279474 "Gmelin Registry Number"
is_a: CHEBI:32531
relationship: is_enantiomer_of CHEBI:32513
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(+)" EXACT [JCBN:]
synonym: "-D-HisH(+)-" EXACT [JCBN:]
synonym: "D-histidinium residue" EXACT [JCBN:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32536
relationship: is_enantiomer_of CHEBI:29982
relationship: is_substituent_group_from CHEBI:32526
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" EXACT [IUPAC:]
synonym: "L-histidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-histidine monocation" EXACT [JCBN:]
synonym: "C6H10N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10N3O2/h7-9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YKTAYLBKDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:1245285 "Gmelin Registry Number"
is_a: CHEBI:32531
relationship: is_enantiomer_of CHEBI:32526
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(+)" EXACT [JCBN:]
synonym: "-HisH(+)-" EXACT [JCBN:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33727
is_a: CHEBI:32536
relationship: is_enantiomer_of CHEBI:29981
relationship: is_substituent_group_from CHEBI:32513
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_substituent_group_from CHEBI:32531
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" EXACT [IUPAC:]
synonym: "histidinium(2+)" EXACT [JCBN:]
synonym: "histidine dication" EXACT [JCBN:]
synonym: "histidinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1c[nH]c[nH+]1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11N3O2/h7-10H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-PTJDGRGLCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1151904 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "D-histidine dication" EXACT [ChEBI:]
synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11N3O2/h7-10H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-MFIHJIMDDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32532
relationship: is_enantiomer_of CHEBI:32512
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" EXACT [JCBN:]
synonym: "4-[(2S)-2-ammonio-2-carboxyethyl]-1H-imidazol-3-ium" EXACT [IUPAC:]
synonym: "L-histidinium(2+)" EXACT [JCBN:]
synonym: "C6H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c[nH+]1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H11N3O2/h7-10H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-YYEQSUGDDI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1151903 "Gmelin Registry Number"
is_a: CHEBI:32532
relationship: is_enantiomer_of CHEBI:32527
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" EXACT [IUPAC:]
synonym: "isoleucine cation" EXACT [JCBN:]
synonym: "H2ile(+)" EXACT [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-FLGNMICQCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:1651827 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(1S,2S)-1-carboxy-2-methylbutan-1-aminium" EXACT [IUPAC:]
synonym: "L-isoleucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H14NO2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-ZJGIECNHDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32613
relationship: is_enantiomer_of CHEBI:32609
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" EXACT [IUPAC:]
synonym: "D-isoleucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-isoleucine cation" EXACT [JCBN:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H14NO2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-MZDNVNJXDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32613
relationship: is_enantiomer_of CHEBI:32605
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" EXACT [JCBN:]
synonym: "lysinium(1+)" EXACT [JCBN:]
synonym: "2,6-diammoniohexanoate" EXACT [IUPAC:]
synonym: "lysinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCC([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-HCCMDSPLCQ" EXACT 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" EXACT [IUPAC:]
synonym: "D-lysine monocation" EXACT [JCBN:]
synonym: "D-lysinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1/fC6H15N2O2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-RGTBZBERDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32564
relationship: is_enantiomer_of CHEBI:32551
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(+)" EXACT [ChEBI:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32579
relationship: is_enantiomer_of CHEBI:29969
relationship: is_conjugate_acid_of CHEBI:29968
relationship: is_substituent_group_from CHEBI:32557

[Term]
id: CHEBI:32551
name: L-lysinium(1+)
def: "A lysinium(1+) that has formula C6H15N2O2." []
synonym: "(2S)-2,6-diammoniohexanoate" EXACT [IUPAC:]
synonym: "L-lysinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lysinium(1+)" EXACT [JCBN:]
synonym: "L-lysine monocation" EXACT [JCBN:]
synonym: "C6H15N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@H]([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1/fC6H15N2O2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-OEVYGLOMDH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1149956 "Gmelin Registry Number"
is_a: CHEBI:32564
relationship: is_enantiomer_of CHEBI:32557
relationship: is_conjugate_acid_of CHEBI:18019
relationship: is_conjugate_base_of CHEBI:32552

[Term]
id: CHEBI:29969
name: L-lysinium residue
synonym: "L-lysinium residue" EXACT [JCBN:]
synonym: "LysH(+)" EXACT [ChEBI:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33727
is_a: CHEBI:32579
relationship: is_enantiomer_of CHEBI:29970
relationship: is_conjugate_acid_of CHEBI:29967
relationship: is_substituent_group_from CHEBI:32551

[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
relationship: is_substituent_group_from CHEBI:32564

[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" EXACT [IUPAC:]
synonym: "lysinium(2+)" EXACT [JCBN:]
synonym: "lysine dication" EXACT [JCBN:]
synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCCC([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/fC6H16N2O2/h7-9H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-QFWCKKFCCC" EXACT 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" EXACT [IUPAC:]
synonym: "D-lysinium(2+)" EXACT [JCBN:]
synonym: "D-lysinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lysine dication" EXACT [JCBN:]
synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1/fC6H16N2O2/h7-9H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-RRCUYNTNDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32565
relationship: is_enantiomer_of CHEBI:32552
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" EXACT [IUPAC:]
synonym: "L-lysinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lysine dication" EXACT [JCBN:]
synonym: "C6H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCCC[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1/fC6H16N2O2/h7-9H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-HTAGRTQHDC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1068715 "Gmelin Registry Number"
is_a: CHEBI:32565
relationship: is_enantiomer_of CHEBI:32558
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" EXACT [IUPAC:]
synonym: "H2leu(+)" EXACT [IUPAC:]
synonym: "leucine cation" EXACT [JCBN:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/fC6H14NO2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-FLGNMICQCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1651836 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(1R)-1-carboxy-3-methylbutan-1-aminium" EXACT [IUPAC:]
synonym: "D-leucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m1/s1/fC6H14NO2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-QKXYJYRODQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:363610 "Gmelin Registry Number"
is_a: CHEBI:32628
relationship: is_conjugate_acid_of CHEBI:28225
relationship: is_enantiomer_of CHEBI:32620

[Term]
id: CHEBI:32620
name: L-leucinium
def: "A leucinium that has formula C6H14NO2." []
synonym: "(1S)-1-carboxy-3-methylbutan-1-aminium" EXACT [IUPAC:]
synonym: "L-leucine cation" EXACT [JCBN:]
synonym: "L-leucinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/p+1/t5-/m0/s1/fC6H14NO2/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-VCXUSRKEDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32628
relationship: is_enantiomer_of CHEBI:32624
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(+)" EXACT [IUPAC:]
synonym: "methionine cation" EXACT [JCBN:]
synonym: "1-carboxy-3-(methylsulfanyl)propan-1-aminium" EXACT [IUPAC:]
synonym: "methioninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/fC5H12NO2S/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-QGAFQWAACS" EXACT InChIKey [ChEBI:]
xref: Gmelin:326567 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(1R)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" EXACT [IUPAC:]
synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1/fC5H12NO2S/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-DPVMARFEDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32646
relationship: is_conjugate_acid_of CHEBI:16867
relationship: is_enantiomer_of CHEBI:32632

[Term]
id: CHEBI:32632
name: L-methioninium
def: "A methioninium that has formula C5H12NO2S." []
synonym: "L-methionine cation" EXACT [JCBN:]
synonym: "(1S)-1-carboxy-3-(methylsulfanyl)propan-1-aminium" EXACT [IUPAC:]
synonym: "L-methioninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCC[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m0/s1/fC5H12NO2S/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-FCSNLCCADN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1568767 "Gmelin Registry Number"
is_a: CHEBI:32646
relationship: is_conjugate_acid_of CHEBI:16643
relationship: is_enantiomer_of CHEBI:32638

[Term]
id: CHEBI:32661
name: asparaginium
def: "An alpha-amino-acid cation that has formula C4H9N2O3." []
synonym: "asparaginium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2asp(+)" EXACT [IUPAC:]
synonym: "asparagine cation" EXACT [JCBN:]
synonym: "3-amino-1-carboxy-3-oxopropan-1-aminium" EXACT [IUPAC:]
synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/fC4H9N2O3/h5,8H,6H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-JEXWJSEBCX" EXACT 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" EXACT [JCBN:]
synonym: "(1R)-3-amino-1-carboxy-3-oxopropan-1-aminium" EXACT [IUPAC:]
synonym: "D-asparaginium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m1/s1/fC4H9N2O3/h5,8H,6H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-QLIUKUBZDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32661
relationship: is_conjugate_acid_of CHEBI:28159
relationship: is_enantiomer_of CHEBI:32651

[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" EXACT [JCBN:]
synonym: "(1S)-3-amino-1-carboxy-3-oxopropan-1-aminium" EXACT [IUPAC:]
synonym: "C4H9N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p+1/t2-/m0/s1/fC4H9N2O3/h5,8H,6H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-NOTXPOKODA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32661
relationship: is_conjugate_acid_of CHEBI:17196
relationship: is_enantiomer_of CHEBI:32657

[Term]
id: CHEBI:32872
name: prolinium
def: "An alpha-amino-acid cation that has formula C5H10NO2." []
synonym: "proline cation" EXACT [JCBN:]
synonym: "H2pro(+)" EXACT [IUPAC:]
synonym: "prolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxypyrrolidinium" EXACT [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCC[NH2+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/fC5H10NO2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-OLCFAQCRCN" EXACT 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" EXACT [IUPAC:]
synonym: "D-proline cation" EXACT [JCBN:]
synonym: "D-prolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CCC[NH2+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1/fC5H10NO2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-XQMHKNMADE" EXACT InChIKey [ChEBI:]
xref: Gmelin:363492 "Gmelin Registry Number"
is_a: CHEBI:32872
relationship: is_conjugate_acid_of CHEBI:16313
relationship: is_enantiomer_of CHEBI:32864

[Term]
id: CHEBI:32864
name: L-prolinium
def: "A prolinium that has formula C5H10NO2." []
synonym: "(2S)-2-carboxypyrrolidinium" EXACT [IUPAC:]
synonym: "L-prolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-proline cation" EXACT [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CCC[NH2+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1/fC5H10NO2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-ZMRWAYREDW" EXACT InChIKey [ChEBI:]
xref: Gmelin:363493 "Gmelin Registry Number"
is_a: CHEBI:32872
relationship: is_conjugate_acid_of CHEBI:17203
relationship: is_enantiomer_of CHEBI:32868

[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1/fC7H14NO2/h9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMUNUTVVOOHQPW-IZHREALZDL" EXACT InChIKey [ChEBI:]
xref: MSDchem:PBE "MSDchem"
xref: Beilstein:4132815 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:32864
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: "An amino-acid betaine that has formula C7H13NO2." []
synonym: "(2S)-1,1-dimethylpyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-carboxylato-1,1-dimethylpyrrolidinium" EXACT [ChemIDplus:]
synonym: "N,N-dimethyl-L-proline" EXACT [ChEBI:]
synonym: "proline betaine" EXACT [ChEBI:]
synonym: "Stachydrine" EXACT [KEGG COMPOUND:]
synonym: "C7H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+]1(C)CCC[C@H]1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMUNUTVVOOHQPW-LURJTMIEBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3542403 "Beilstein Registry Number"
xref: ChemIDplus:471-87-4 "CAS Registry Number"
xref: KEGG COMPOUND:471-87-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10172 "KEGG COMPOUND"
is_a: CHEBI:21752
relationship: is_conjugate_base_of CHEBI:44813
relationship: has_functional_parent CHEBI:32864
is_a: CHEBI:22860

[Term]
id: CHEBI:32679
name: glutaminium
def: "An alpha-amino-acid cation that has formula C5H11N2O3." []
synonym: "H2gln(+)" EXACT [IUPAC:]
synonym: "glutaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutamine cation" EXACT [JCBN:]
synonym: "4-amino-1-carboxy-4-oxobutan-1-aminium" EXACT [IUPAC:]
synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCC([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p+1/fC5H11N2O3/h6,9H,7H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-BLZVXVNJCP" EXACT 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" EXACT [JCBN:]
synonym: "(1R)-4-amino-1-carboxy-4-oxobutan-1-aminium" EXACT [IUPAC:]
synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H11N2O3/h6,9H,7H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-LDFRXNAEDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32679
relationship: is_conjugate_acid_of CHEBI:17061
relationship: is_enantiomer_of CHEBI:32666

[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" EXACT [JCBN:]
synonym: "(1S)-4-amino-1-carboxy-4-oxobutan-1-aminium" EXACT [IUPAC:]
synonym: "C5H11N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CC[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H11N2O3/h6,9H,7H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-MJZFGWFZDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32679
relationship: is_conjugate_acid_of CHEBI:18050
relationship: is_enantiomer_of CHEBI:32673

[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" EXACT [JCBN:]
synonym: "arginine monocation" EXACT [JCBN:]
synonym: "H2arg(+)" EXACT [IUPAC:]
synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H15N4O2/h7,10H,8-9H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-WGOLFTEGCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:1345599 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "D-argininium(1+)" EXACT [JCBN:]
synonym: "(2R)-2-ammonio-5-guanidiniopentanoate" EXACT [JCBN:]
synonym: "D-argininium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H15N4O2/h7,10H,8-9H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-KXSYWUDODC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1345600 "Gmelin Registry Number"
is_a: CHEBI:32696
relationship: is_conjugate_acid_of CHEBI:15816
relationship: is_enantiomer_of CHEBI:32682
relationship: is_conjugate_base_of CHEBI:32690

[Term]
id: CHEBI:29966
name: D-argininium residue
synonym: "D-ArgH(+)" EXACT [ChEBI:]
synonym: "D-argininium residue" EXACT [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32699
relationship: is_enantiomer_of CHEBI:29965
relationship: is_substituent_group_from CHEBI:32689
relationship: is_conjugate_acid_of CHEBI:29953

[Term]
id: CHEBI:32682
name: L-argininium(1+)
alt_id: CHEBI:217028
def: "An argininium(1+) that has formula C6H15N4O2." []
synonym: "L-argininium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-ammonio-5-guanidiniopentanoate" EXACT [JCBN:]
synonym: "L-argininium(1+)" EXACT [JCBN:]
synonym: "L-arginine monocation" EXACT [JCBN:]
synonym: "C6H15N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H15N4O2/h7,10H,8-9H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-NFLMJRDDDZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1345601 "Gmelin Registry Number"
is_a: CHEBI:32696
relationship: is_enantiomer_of CHEBI:32689
relationship: is_conjugate_acid_of CHEBI:16467
relationship: is_conjugate_base_of CHEBI:32683

[Term]
id: CHEBI:29965
name: L-argininium residue
synonym: "L-argininium residue" EXACT [JCBN:]
synonym: "ArgH(+)" EXACT [ChEBI:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33727
is_a: CHEBI:32699
relationship: is_enantiomer_of CHEBI:29966
relationship: is_substituent_group_from CHEBI:32682
relationship: is_conjugate_acid_of CHEBI:29952

[Term]
id: CHEBI:40785
name: (4R)-4-hydroxy-L-argininium residue
synonym: "C-GAMMA-HYDROXY ARGININE" EXACT [MSDchem:]
synonym: "C6H12N4O2" RELATED FORMULA [ChEBI:]
xref: MSDchem:ARO "MSDchem"
relationship: has_functional_parent CHEBI:29965

[Term]
id: CHEBI:32699
name: argininium residue
synonym: "argininium residue" EXACT [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
relationship: is_substituent_group_from CHEBI:32696
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" EXACT [JCBN:]
synonym: "(1-carboxy-4-guanidiniobutyl)ammonium" EXACT [ChEBI:]
synonym: "argininediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3arg(2+)" EXACT [IUPAC:]
synonym: "argininium(2+)" EXACT [JCBN:]
synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCCC([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H16N4O2/h7,10-11H,8-9H2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-HGVKGNKDCP" EXACT 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" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-4-guanidiniobutyl]ammonium" EXACT [ChEBI:]
synonym: "C6H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H16N4O2/h7,10-11H,8-9H2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-XVJUAEEPDQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32697
relationship: is_conjugate_acid_of CHEBI:32689
relationship: is_enantiomer_of CHEBI:32683

[Term]
id: CHEBI:32683
name: L-argininium(2+)
def: "An argininium(2+) that has formula C6H16N4O2." []
synonym: "[(1S)-1-carboxy-4-guanidiniobutyl]ammonium" EXACT [ChEBI:]
synonym: "L-arginine dication" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H16N4O2/h7,10-11H,8-9H2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-OSFVTEMEDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4745613 "Beilstein Registry Number"
is_a: CHEBI:32697
relationship: is_conjugate_acid_of CHEBI:32682
relationship: is_enantiomer_of CHEBI:32690

[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" EXACT [IUPAC:]
synonym: "serine cation" EXACT [JCBN:]
synonym: "C3H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/fC3H8NO3/h4,6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-GWGUQUJKCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1925675 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "D-serine cation" EXACT [JCBN:]
synonym: "D-serinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m1/s1/fC3H8NO3/h4,6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-CKDNRZGYDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32846
relationship: is_conjugate_acid_of CHEBI:16523
relationship: is_enantiomer_of CHEBI:32837

[Term]
id: CHEBI:32837
name: L-serinium
def: "A serinium that has formula C3H8NO3." []
synonym: "(1S)-1-carboxy-2-hydroxyethanaminium" EXACT [IUPAC:]
synonym: "L-serinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-serine cation" EXACT [JCBN:]
synonym: "C3H8NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/p+1/t2-/m0/s1/fC3H8NO3/h4,6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-HLFZPYFBDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32846
relationship: is_enantiomer_of CHEBI:32841
relationship: is_conjugate_acid_of CHEBI:17115

[Term]
id: CHEBI:32833
name: threoninium
synonym: "threonine cation" EXACT [JCBN:]
synonym: "threoninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(1R,2S)-1-carboxy-2-hydroxypropan-1-aminium" EXACT [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" EXACT [IUPAC:]
synonym: "D-threoninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threonine cation" EXACT [JCBN:]
synonym: "C4H10NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m0/s1/fC4H10NO3/h5,7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-HMCKRERADE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32833
relationship: is_enantiomer_of CHEBI:32822
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" EXACT [JCBN:]
synonym: "(1S,2R)-1-carboxy-2-hydroxypropan-1-aminium" EXACT [IUPAC:]
synonym: "L-threoninium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10NO3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p+1/t2-,3+/m1/s1/fC4H10NO3/h5,7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-GFARLACSDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32833
relationship: is_enantiomer_of CHEBI:32828
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" EXACT [JCBN:]
synonym: "selenocysteinium" EXACT [JCBN:]
synonym: "C3H8NO2Se" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(C[SeH])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/fC3H8NO2Se/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-QQISDLSPCY" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m1/s1/fC3H8NO2Se/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-ZLCXJPEKDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32754
relationship: is_conjugate_acid_of CHEBI:30001
relationship: is_enantiomer_of CHEBI:32744

[Term]
id: CHEBI:32744
name: L-selenocysteinium
def: "A selenocysteinium that has formula C3H8NO2Se." []
synonym: "L-selenocysteine cation" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p+1/t2-/m0/s1/fC3H8NO2Se/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-KODWJZSBDK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32754
relationship: is_enantiomer_of CHEBI:32751
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" EXACT [JCBN:]
synonym: "H2val(+)" EXACT [IUPAC:]
synonym: "1-carboxy-2-methylpropan-1-aminium" EXACT [IUPAC:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/fC5H12NO2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-ZYVUUKTHCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:1651060 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "(1R)-1-carboxy-2-methylpropan-1-aminium" EXACT [IUPAC:]
synonym: "D-valinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m1/s1/fC5H12NO2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-GDELBSQRDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32860
relationship: is_enantiomer_of CHEBI:32852
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" EXACT [JCBN:]
synonym: "L-valinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-1-carboxy-2-methylpropan-1-aminium" EXACT [IUPAC:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1/fC5H12NO2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-BGWVCCIXDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32860
relationship: is_enantiomer_of CHEBI:32856
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" EXACT [IUPAC:]
synonym: "tryptophanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tryptophan cation" EXACT [JCBN:]
synonym: "Htrp(+)" EXACT [IUPAC:]
synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H13N2O2/h12,14H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-XAOWWQBUCD" EXACT 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" EXACT [IUPAC:]
synonym: "D-tryptophan cation" EXACT [JCBN:]
synonym: "D-tryptophanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H13N2O2/h12,14H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-VFPYPNKSDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32728
relationship: is_enantiomer_of CHEBI:32704
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" EXACT [IUPAC:]
synonym: "L-tryptophan cation" EXACT [JCBN:]
synonym: "L-tryptophanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H13N2O2/h12,14H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-XTNNMFTODI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32728
relationship: is_enantiomer_of CHEBI:32717
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" EXACT [JCBN:]
synonym: "1-carboxy-2-(4-hydroxyphenyl)ethanaminium" EXACT [IUPAC:]
synonym: "C9H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12NO3/h10,12H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-ZLNMIZNPCY" EXACT 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" EXACT [JCBN:]
synonym: "D-tyrosinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1-carboxy-2-(4-hydroxyphenyl)ethanaminium" EXACT [IUPAC:]
synonym: "C9H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12NO3/h10,12H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-GIYFUSPEDD" EXACT InChIKey [ChEBI:]
xref: Gmelin:364976 "Gmelin Registry Number"
is_a: CHEBI:32786
relationship: is_enantiomer_of CHEBI:32762
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" EXACT [IUPAC:]
synonym: "L-tyrosine cation" EXACT [JCBN:]
synonym: "C9H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12NO3/h10,12H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-PANQXUSDDZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1150138 "Gmelin Registry Number"
is_a: CHEBI:32786
relationship: is_enantiomer_of CHEBI:32775
relationship: is_conjugate_acid_of CHEBI:17895

[Term]
id: CHEBI:36901
name: alpha-amino-acid radical cation
synonym: "alpha-amino-acid cation radical" EXACT [ChEBI:]
synonym: "alpha-amino-acid radical cation" EXACT [ChEBI:]
synonym: "alpha-amino-acid radical cations" EXACT [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: "tryptophan cation radical" EXACT [ChEBI:]
synonym: "tryptophanyl cation radical" EXACT [ChEBI:]
synonym: "Htrp(.+)" EXACT [IUPAC:]
synonym: "tryptophan(.1+)" EXACT [ChEBI:]
synonym: "tryptophan radical cation" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVGYHDAURCWJGF-YHMJCDSICN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36901
relationship: has_functional_parent CHEBI:27897
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" EXACT [ChEBI:]
synonym: "D-tryptophanyl cation radical" EXACT [ChEBI:]
synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tryptophan(.1+)" EXACT [ChEBI:]
synonym: "D-tryptophan radical cation" EXACT [ChEBI:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CC1=C[NH+]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVGYHDAURCWJGF-LBZSZPPHDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32729
relationship: is_enantiomer_of CHEBI:32713
relationship: has_functional_parent CHEBI:16296
relationship: is_conjugate_acid_of CHEBI:32723

[Term]
id: CHEBI:32726
name: D-tryptophanyl radical cation residue
synonym: "D-tryptophan radical cation residue" EXACT [ChEBI:]
synonym: "D-tryptophanyl cation radical residue" EXACT [ChEBI:]
synonym: "D-Trp radical cation" EXACT [ChEBI:]
synonym: "D-TrpH(.+)" EXACT [ChEBI:]
synonym: "D-tryptophan cation radical residue" EXACT [ChEBI:]
synonym: "-D-TrpH(.+)-" EXACT [ChEBI:]
synonym: "D-Trp cation radical" EXACT [ChEBI:]
synonym: "C11H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32734
relationship: is_enantiomer_of CHEBI:32715
relationship: is_substituent_group_from CHEBI:32724
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" EXACT [ChEBI:]
synonym: "L-tryptophan(.1+)" EXACT [ChEBI:]
synonym: "L-tryptophan radical cation" EXACT [ChEBI:]
synonym: "L-tryptophanyl cation radical" EXACT [ChEBI:]
synonym: "C11H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC1=C[NH+]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVGYHDAURCWJGF-FKOBDKTLDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6338890 "Beilstein Registry Number"
xref: Beilstein:6420752 "Beilstein Registry Number"
is_a: CHEBI:32729
relationship: is_enantiomer_of CHEBI:32724
relationship: has_functional_parent CHEBI:16828
relationship: is_conjugate_acid_of CHEBI:32712

[Term]
id: CHEBI:32715
name: L-tryptophanyl radical cation residue
synonym: "L-tryptophanyl cation radical residue" EXACT [ChEBI:]
synonym: "Trp radical cation" EXACT [ChEBI:]
synonym: "L-tryptophan radical cation residue" EXACT [ChEBI:]
synonym: "TrpH(.+)" EXACT [ChEBI:]
synonym: "Trp cation radical" EXACT [ChEBI:]
synonym: "L-tryptophan cation radical residue" EXACT [ChEBI:]
synonym: "-TrpH(.+)-" EXACT [ChEBI:]
synonym: "C11H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:33727
is_a: CHEBI:32734
relationship: is_enantiomer_of CHEBI:32726
relationship: is_substituent_group_from CHEBI:32713
relationship: is_conjugate_acid_of CHEBI:32714

[Term]
id: CHEBI:32734
name: tryptophanyl radical cation residue
synonym: "tryptophan cation radical residue" EXACT [ChEBI:]
synonym: "tryptophan radical cation residue" EXACT [ChEBI:]
synonym: "tryptophanyl cation radical residue" EXACT [ChEBI:]
synonym: "C11H10N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
is_a: CHEBI:35417
relationship: is_substituent_group_from CHEBI:32729
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" EXACT [ChEBI:]
synonym: "tyrosine(.1+)" EXACT [ChEBI:]
synonym: "[4-(2-amino-2-carboxyethyl)phenyl]oxidaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyrosine radical cation" EXACT [ChEBI:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc([OH+])cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MULVJZGDDYHMNG-XWKXFZRBCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8630624 "Beilstein Registry Number"
is_a: CHEBI:36901
relationship: has_functional_parent CHEBI:18186
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" EXACT [ChEBI:]
synonym: "D-tyrosine(.1+)" EXACT [ChEBI:]
synonym: "D-tyrosine radical cation" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MULVJZGDDYHMNG-SQFIXDETDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32787
relationship: is_enantiomer_of CHEBI:32763
relationship: is_conjugate_acid_of CHEBI:32777
relationship: has_functional_parent CHEBI:28479

[Term]
id: CHEBI:32782
name: D-tyrosinyl radical cation residue
synonym: "D-Tyr radical cation" EXACT [ChEBI:]
synonym: "D-tyrosine radical cation residue" EXACT [ChEBI:]
synonym: "D-tyrosine cation radical residue" EXACT [ChEBI:]
synonym: "-D-TyrH(.+)-" EXACT [ChEBI:]
synonym: "D-TyrH(.+)" EXACT [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32792
relationship: is_enantiomer_of CHEBI:32767
relationship: is_substituent_group_from CHEBI:32776
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+)" EXACT [ChEBI:]
synonym: "{4-[(2S)-2-amino-2-carboxyethyl]phenyl}oxidaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tyrosine radical cation" EXACT [ChEBI:]
synonym: "L-tyrosine cation radical" EXACT [ChEBI:]
synonym: "C9H11NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc([OH+])cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MULVJZGDDYHMNG-QAXLLPJCDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8993814 "Beilstein Registry Number"
is_a: CHEBI:32787
relationship: is_enantiomer_of CHEBI:32776
relationship: is_conjugate_acid_of CHEBI:32759
relationship: has_functional_parent CHEBI:17895

[Term]
id: CHEBI:32767
name: L-tyrosinyl radical cation residue
synonym: "-TyrH(.+)-" EXACT [ChEBI:]
synonym: "TyrH(.+)" EXACT [ChEBI:]
synonym: "L-tyrosine cation radical residue" EXACT [ChEBI:]
synonym: "Tyr radical cation" EXACT [ChEBI:]
synonym: "L-tyrosine radical cation residue" EXACT [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:33727
is_a: CHEBI:32792
relationship: is_enantiomer_of CHEBI:32782
relationship: is_substituent_group_from CHEBI:32763
relationship: is_conjugate_acid_of CHEBI:32766

[Term]
id: CHEBI:32792
name: tyrosinyl radical cation residue
synonym: "tyrosine cation radical residue" EXACT [ChEBI:]
synonym: "tyrosine radical cation residue" EXACT [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35415
is_a: CHEBI:35417
relationship: is_substituent_group_from CHEBI:32787
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-WLXGBWHRCX" EXACT 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" EXACT [JCBN:]
synonym: "C5H13N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@H]([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1/fC5H13N2O2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-LSRIEMOHDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46912
relationship: is_conjugate_base_of CHEBI:44667
relationship: is_conjugate_acid_of CHEBI:15729

[Term]
id: CHEBI:46913
name: ornithinium(2+)
def: "An alpha-amino-acid cation that has formula C5H14N2O2." []
synonym: "ornithine dication" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/fC5H14N2O2/h6-8H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-DSKLOQQUCI" EXACT 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" EXACT [MSDchem:]
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" EXACT [JCBN:]
synonym: "C5H14N2O2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCC[C@H]([NH3+])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1/fC5H14N2O2/h6-8H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-GDGSSFHNDF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1068689 "Gmelin Registry Number"
xref: MSDchem:ORN_LFOH "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1/fC3H8NO2/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSYKKLYZXJSNPZ-GAZRUKEVCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:323778 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/fC4H10NO2Se/h5-6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-MPFPNMGKCG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1/fC4H10NO2Se/h5-6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-MENHAILXDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:53132
relationship: is_conjugate_acid_of CHEBI:53125
relationship: is_enantiomer_of CHEBI:53130

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m0/s1/fC4H10NO2Se/h5-6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-RXWOFSLJDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:53132
relationship: is_conjugate_acid_of CHEBI:27812
relationship: is_enantiomer_of CHEBI:53131

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1/fC4H11N2O2/h5-6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGNSCSPNOLGXSM-WCEDCKEUDA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H13N2O2/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-FOUNBKITDU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:4280
is_a: CHEBI:33719

[Term]
id: CHEBI:35274
name: ammonium ion
def: "Ammonium, NH4(+), and derivatives formed by substitution by univalent groups." []
synonym: "azanium ions" EXACT [ChEBI:]
synonym: "ammonium ions" EXACT [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" EXACT [ChEBI:]
synonym: "ammonium compounds" EXACT [IUPAC:]
synonym: "azanium compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51143
relationship: has_part CHEBI:35274

[Term]
id: CHEBI:46850
name: organoammonium salt
synonym: "organoammonium salts" EXACT [ChEBI:]
is_a: CHEBI:35276

[Term]
id: CHEBI:37509
name: organoammonium phosphate
synonym: "organoammonium phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37853
is_a: CHEBI:46850

[Term]
id: CHEBI:4658
name: disopyramide phosphate
relationship: has_functional_parent CHEBI:4657
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
relationship: has_functional_parent CHEBI:16714
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
relationship: has_functional_parent CHEBI:37560

[Term]
id: CHEBI:32268
name: trolnitrate phosphate
is_a: CHEBI:37509

[Term]
id: CHEBI:37852
name: organoammonium sulfate salt
synonym: "organoammonium sulfates" EXACT [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" EXACT [ChemIDplus:]
synonym: "Clopidogrel hydrogen sulfate" EXACT [ChemIDplus:]
synonym: "Clopidogrel hemisulfate" EXACT [ChemIDplus:]
synonym: "Plavix" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H16ClNO2S.HO4S.H/h;1H;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDEODCTUSIWGLK-VXJSZPHYDH" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00758 "DrugBank"
xref: ChemIDplus:120202-66-6 "CAS Registry Number"
xref: KEGG DRUG:D00769 "KEGG DRUG"
xref: Beilstein:9967887 "Beilstein Registry Number"
is_a: CHEBI:37852
is_a: CHEBI:38017
relationship: has_part CHEBI:37941

[Term]
id: CHEBI:38012
name: aminoglycoside sulfate salt
synonym: "aminoglycoside sulfate salts" EXACT [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:31242
name: astromycin sulfate
relationship: has_functional_parent CHEBI:37923
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" EXACT [ChemIDplus:]
synonym: "Lauromicina" EXACT 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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Estomicina" EXACT BRAND_NAME [ChemIDplus:]
synonym: "lauryl sulfate propionyl erythromycin ester" EXACT [ChemIDplus:]
synonym: "propionylerythromycin lauryl sulfate" EXACT [ChemIDplus:]
synonym: "Roxomicina" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Stellamicina" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Erythromycin estorate" EXACT [KEGG COMPOUND:]
synonym: "PELS" EXACT [ChemIDplus:]
synonym: "Erythromycin estolate" EXACT [KEGG COMPOUND:]
synonym: "Eritroger" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Eromycin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Eriscel" EXACT BRAND_NAME [ChemIDplus:]
synonym: "erythromycin propionate, compound with dodecyl sulfate" EXACT [ChemIDplus:]
synonym: "monopropionylerythromycin laurylsulfate" EXACT [Patent:]
synonym: "Neo-erycinum" EXACT BRAND_NAME [ChemIDplus:]
synonym: "erythromycin 2'-propionate dodecyl sulfate (salt)" EXACT [ChemIDplus:]
synonym: "Marcoeritrex" EXACT BRAND_NAME [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWMFUEJKWXESNL-JNTOZTFODN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3521-62-8 "CAS Registry Number"
xref: KEGG COMPOUND:3521-62-8 "CAS Registry Number"
xref: Patent:US3000874 "Patent"
xref: KEGG DRUG:D00851 "KEGG DRUG"
xref: LIPID MAPS:LMPK04000015 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08031 "KEGG COMPOUND"
xref: Beilstein:3897327 "Beilstein Registry Number"
relationship: has_role CHEBI:23924
is_a: CHEBI:38012
relationship: has_part CHEBI:48913
is_a: CHEBI:48924

[Term]
id: CHEBI:32158
name: streptomycin sulfate
relationship: has_functional_parent CHEBI:17076
is_a: CHEBI:38012

[Term]
id: CHEBI:7935
name: paromomycin sulfate
relationship: has_functional_parent CHEBI:7934
is_a: CHEBI:38012

[Term]
id: CHEBI:7529
name: netilmicin sulfate
relationship: has_functional_parent CHEBI:7528
is_a: CHEBI:38012

[Term]
id: CHEBI:31844
name: micronomicin sulfate
relationship: has_functional_parent CHEBI:37988
is_a: CHEBI:38012

[Term]
id: CHEBI:6109
name: kanamycin A sulfate
alt_id: CHEBI:478124
def: "An aminoglycoside sulfate salt that has formula C18H36N4O11.H2O4S." []
synonym: "Kanamycin A sulfate" EXACT [ChemIDplus:]
synonym: "Kanamycin sulfate" EXACT [KEGG COMPOUND:]
synonym: "Kantrex" EXACT [KEGG DRUG:]
synonym: "Kanamycin acid sulfate" EXACT [ChemIDplus:]
synonym: "Kanamycin monosulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOYGSFOGFJDDHP-HVCVPTTQDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:25389-94-0 "CAS Registry Number"
xref: ChemIDplus:25389-94-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08046 "KEGG COMPOUND"
xref: KEGG DRUG:D00866 "KEGG DRUG"
xref: Beilstein:3874279 "Beilstein Registry Number"
relationship: has_role CHEBI:36047
is_a: CHEBI:38012
relationship: has_part CHEBI:17630

[Term]
id: CHEBI:31722
name: isepamicin sulfate
relationship: has_functional_parent CHEBI:37951
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." []
xref: ChemIDplus:1405-10-3 "CAS Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
xref: KEGG DRUG:D01618 "KEGG DRUG"
is_a: CHEBI:38012
relationship: has_part CHEBI:53635
relationship: has_part CHEBI:53636
relationship: has_part CHEBI:53637

[Term]
id: CHEBI:31475
name: dibekacin sulfate
def: "An aminoglycoside sulfate salt that has formula C18H37N5O8.H2SO4." []
synonym: "Panimycin" EXACT [KEGG DRUG:]
synonym: "C18H37N5O8.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "OS(O)(=O)=O.NC[C@@H]1CC[C@@H](N)[C@H](O1)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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXKUKBCVZHBTJW-UHFFVBIIDT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:58580-55-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:37945
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" EXACT [ChemIDplus:]
synonym: "AKM" EXACT [KEGG DRUG:]
synonym: "Kanendomycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGTPKDKJVZOVCO-DQRUGQSJDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29701-07-3 "CAS Registry Number"
xref: KEGG DRUG:D01868 "KEGG DRUG"
xref: Beilstein:5235274 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28098
is_a: CHEBI:38012

[Term]
id: CHEBI:31233
name: arbekacin sulfate
def: "An aminoglycoside sulfate salt that has formula C22H44N6O10.H2O4S." []
synonym: "Habekacin" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTUVRPOLEMRKQC-JGSSALFCDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:104931-87-5 "CAS Registry Number"
xref: KEGG DRUG:104931-87-5 "CAS Registry Number"
xref: KEGG DRUG:D01523 "KEGG DRUG"
relationship: has_functional_parent CHEBI:37922
is_a: CHEBI:38012

[Term]
id: CHEBI:2638
name: amikacin disulfate
def: "An aminoglycoside sulfate salt that has formula C22H43N5O13.H2O4S." []
synonym: "amikacin bis(sulphate)" EXACT [ChemIDplus:]
synonym: "Amikin" EXACT BRAND_NAME [DrugBank:]
synonym: "amikacin disulphate" EXACT [ChEBI:]
synonym: "amikacin disulfate" EXACT [ChemIDplus:]
synonym: "Amikan" EXACT 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)" EXACT [ChemIDplus:]
synonym: "Amikacin sulfate" EXACT [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" EXACT [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]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H43N5O13.2O4S.4H/h27H;;;;;;/q;2*-2;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXKSEJFHKVNEFI-SCGOUGGUDE" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00865 "KEGG DRUG"
xref: DrugBank:DB00479 "DrugBank"
xref: ChemIDplus:39831-55-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08045 "KEGG COMPOUND"
xref: KEGG COMPOUND:39831-55-5 "CAS Registry Number"
xref: Beilstein:6172633 "Beilstein Registry Number"
is_a: CHEBI:38012
relationship: has_part CHEBI:2637

[Term]
id: CHEBI:53635
name: neamine sulfate
def: "The sulfate salt of neamine; a component of neomycin sulfate." []
synonym: "neomycin A sulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;2*1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOIBDEYNUQFWNT-WYHSCYAZDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3825127 "Beilstein Registry Number"
is_a: CHEBI:38012
relationship: has_part CHEBI:7489

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIXVKQDWLFHVGR-RLXKJUIWDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38012
relationship: has_part CHEBI:7508

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIXVKQDWLFHVGR-PKOHFKGJDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38012
relationship: has_part CHEBI:53634

[Term]
id: CHEBI:38013
name: alkaloid sulfate salt
synonym: "alkaloid sulfate salts" EXACT [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:28482
name: quinidine sulfate
alt_id: CHEBI:8722
alt_id: CHEBI:26497
is_a: CHEBI:38013
relationship: has_functional_parent CHEBI:28593

[Term]
id: CHEBI:28486
name: hyoscyamine sulfate dihydrate
alt_id: CHEBI:5830
alt_id: CHEBI:24755
is_a: CHEBI:38013
relationship: has_functional_parent CHEBI:16684

[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" EXACT [ChemIDplus:]
synonym: "Eldesine" EXACT [ChemIDplus:]
synonym: "3-Carbamoyl-4-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate (1:1) (salt)" EXACT [ChemIDplus:]
synonym: "Eldisine" EXACT [ChemIDplus:]
synonym: "Vindesine sulfate salt" EXACT [ChemIDplus:]
synonym: "3-carbamoyl-O(4)-deacetyl-3-de(methoxycarbonyl)vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fildesin (TN)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h44H2;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COFJBSXICYYSKG-UNOJNIRPDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01769 "KEGG DRUG"
xref: ChemIDplus:59917-39-4 "CAS Registry Number"
xref: KEGG DRUG:59917-39-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36373
is_a: CHEBI:38013
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:9984
name: vincaleukoblastine sulfate
alt_id: CHEBI:465103
def: "An alkaloid sulfate salt that has formula C46H60N4O13S." []
synonym: "Vinblastine sulfate" EXACT [KEGG COMPOUND:]
synonym: "vincaleukoblastine sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Exal (TN)" EXACT [KEGG DRUG:]
synonym: "Vinblastine 5" EXACT [ChemIDplus:]
synonym: "Vincaleukoblastine sulfate (1:1) (salt)" EXACT [ChemIDplus:]
synonym: "Velban (TN)" EXACT [KEGG DRUG:]
synonym: "VLB monosulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDQAABAKXDWYSZ-FBNHMSGIDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:143-67-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11626 "KEGG COMPOUND"
xref: KEGG DRUG:D01068 "KEGG DRUG"
xref: KEGG COMPOUND:143-67-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27375
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@]67C=C[C@H](O)[C@@H]8Oc9c(O)ccc%10C[C@H]6N(C)CC[C@@]78c9%10" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C17H19NO3.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/f/h;;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USAHOPJHPJHUNS-QGBXIPSFDM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00295 "DrugBank"
xref: ChemIDplus:64-31-3 "CAS Registry Number"
is_a: CHEBI:38013
relationship: has_part CHEBI:17303

[Term]
id: CHEBI:50178
name: chloroquine sulfate
def: "An alkaloid sulfate salt that has formula C18H28ClN3O4S." []
synonym: "Chloroquin sulfate" EXACT [ChemIDplus:]
synonym: "Chlorquine sulfate" EXACT [ChemIDplus:]
synonym: "Nivaquine" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC18H26ClN3.O4S.2H/h21H;;;/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJPWHUOVKVKBQB-JXUOSSTQCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:132-73-0 "CAS Registry Number"
xref: DrugBank:DB00608 "DrugBank"
is_a: CHEBI:38013
relationship: has_part CHEBI:3638

[Term]
id: CHEBI:50731
name: morphine sulfate pentahydrate
def: "An alkaloid sulfate salt that has formula C34H50N2O15S." []
synonym: "Avinza" EXACT BRAND_NAME [DrugBank:]
synonym: "Ms Contin" EXACT BRAND_NAME [DrugBank:]
synonym: "Oramorph SR" EXACT BRAND_NAME [DrugBank:]
synonym: "Di(morphine) dihydrogen sulfate pentahydrate" EXACT [ChemIDplus:]
synonym: "Astramorph PF" EXACT BRAND_NAME [DrugBank:]
synonym: "Duramorph PF" EXACT BRAND_NAME [DrugBank:]
synonym: "M-Eslon" EXACT BRAND_NAME [DrugBank:]
synonym: "Morphine Extra-Forte" EXACT BRAND_NAME [DrugBank:]
synonym: "Kadian" EXACT 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 Forte" EXACT BRAND_NAME [DrugBank:]
synonym: "Morphine H.P" EXACT BRAND_NAME [DrugBank:]
synonym: "Statex" EXACT BRAND_NAME [DrugBank:]
synonym: "Morphine sulfate hydrate" EXACT [KEGG DRUG:]
synonym: "DepoDur" EXACT 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@]67C=C[C@H](O)[C@@H]8Oc9c(O)ccc%10C[C@H]6N(C)CC[C@@]78c9%10" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C17H19NO3.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/f/h;;1-2H;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRVOTVYEFDAHCL-KDHFSLHPDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6211-15-0 "CAS Registry Number"
xref: KEGG DRUG:D00842 "KEGG DRUG"
xref: DrugBank:DB00295 "DrugBank"
is_a: CHEBI:38013
is_a: CHEBI:35505
relationship: has_part CHEBI:17303

[Term]
id: CHEBI:38015
name: alkylammonium sulfate
synonym: "alkylammonium sulfates" EXACT [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:9653
name: tranylcypromine sulfate
relationship: has_functional_parent CHEBI:9652
is_a: CHEBI:38015

[Term]
id: CHEBI:5556
name: guanadrel sulfate
relationship: has_functional_parent CHEBI:5555
is_a: CHEBI:38015

[Term]
id: CHEBI:6756
name: mephentermine sulfate
relationship: has_functional_parent CHEBI:6755
is_a: CHEBI:38015

[Term]
id: CHEBI:31279
name: bethanidine sulfate
def: "An alkylammonium sulfate that has formula C20H32N6O4S." []
synonym: "Regulin" EXACT [ChemIDplus:]
synonym: "bis{N-[(benzylamino)(methylamino)methylidene]methanaminium} sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bethanidine sulfate" EXACT [ChemIDplus:]
synonym: "1-benzyl-2,3-dimethylguanidinium sulfate" EXACT [ChemIDplus:]
synonym: "N-benzyl-N',N''-dimethylguanidine sulfate" EXACT [ChemIDplus:]
synonym: "1-benzyl-2,3-dimethylguanidine sulfate" EXACT [ChemIDplus:]
synonym: "Tenathan" EXACT [KEGG DRUG:]
synonym: "N,N'-dimethyl-N''-(phenylmethyl)guanidine sulfate (2:1)" EXACT [ChemIDplus:]
synonym: "C20H32N6O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S([O-])(=O)=O.CN\\C(NCc1ccccc1)=[NH+]/C.CN\\C(NCc1ccccc1)=[NH+]/C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C10H15N3.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)/f2C10H16N3.O4S/h2*11-13H;/q2*+1;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTIJUXVIZLYQTB-SPEOSNIBCI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:114-85-2 "CAS Registry Number"
xref: ChemIDplus:114-85-2 "CAS Registry Number"
xref: KEGG DRUG:D01603 "KEGG DRUG"
relationship: has_functional_parent CHEBI:37937
relationship: has_role CHEBI:35674
is_a: CHEBI:38015

[Term]
id: CHEBI:38016
name: ethanolamine sulfate salt
synonym: "ethanolamine sulfate salts" EXACT [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:9450
name: terbutaline sulfate
relationship: has_functional_parent CHEBI:9449
is_a: CHEBI:38016

[Term]
id: CHEBI:7955
name: penbutolol sulfate
relationship: has_functional_parent CHEBI:7954
relationship: has_role CHEBI:35530
is_a: CHEBI:38016

[Term]
id: CHEBI:6793
name: metaproterenol sulfate
relationship: has_functional_parent CHEBI:6792
is_a: CHEBI:38016

[Term]
id: CHEBI:31670
name: hexoprenaline sulfate
relationship: has_functional_parent CHEBI:37950
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
relationship: has_functional_parent CHEBI:37936
is_a: CHEBI:38016

[Term]
id: CHEBI:2550
name: albuterol sulfate
relationship: has_functional_parent CHEBI:2549
is_a: CHEBI:38016

[Term]
id: CHEBI:38017
name: azaheterocycle sulfate salt
synonym: "azaheterocycle sulfate salts" EXACT [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:8055
name: 5-methylphenazinium methyl sulfate
alt_id: CHEBI:203758
def: "A phenazine that has formula C14H14N2O4S." []
synonym: "5-Methyl phenazine, methyl sulfate salt" EXACT [ChemIDplus:]
synonym: "N-Methylphenazonium methosulfate" EXACT [ChemIDplus:]
synonym: "N-Methylphenazonium methosulphate" EXACT [ChemIDplus:]
synonym: "Phenazine methosulphate" EXACT [ChemIDplus:]
synonym: "5-Methylphenazinium methyl sulphate" EXACT [KEGG COMPOUND:]
synonym: "Methylphenazonium methosulfate" EXACT [ChemIDplus:]
synonym: "Phenazine methosulfate" EXACT [KEGG COMPOUND:]
synonym: "N-Methylphenazonium methosulfate" EXACT [KEGG COMPOUND:]
synonym: "5-methylphenazin-5-ium methyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMS" RELATED [ChemIDplus:]
synonym: "5-Methylphenazine methylsulfate" EXACT [ChemIDplus:]
synonym: "C14H14N2O4S" RELATED FORMULA [ChEBI:]
synonym: "C13H11N2.CH3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H11N2.CH3O4S/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXGJTUSBYWCRBK-QSEKQVMCCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:299-11-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00200 "KEGG COMPOUND"
xref: Beilstein:3898869 "Beilstein Registry Number"
xref: KEGG COMPOUND:299-11-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C14H18N6O.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/f/h2*17H,15H2;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMHSRBZIJNQHKT-VYQQRTINDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:188062-50-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08083 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:2360
is_a: CHEBI:38017

[Term]
id: CHEBI:5899
name: indinavir sulfate
relationship: has_functional_parent CHEBI:44032
is_a: CHEBI:38017

[Term]
id: CHEBI:31378
name: cefpirome sulfate
relationship: has_functional_parent CHEBI:3503
is_a: CHEBI:38017

[Term]
id: CHEBI:34616
name: cefoselis sulfate
relationship: has_functional_parent CHEBI:3496
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" EXACT [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:7516
name: neostigmine methyl sulfate
relationship: has_functional_parent CHEBI:7514
relationship: has_role CHEBI:37733
is_a: CHEBI:38018

[Term]
id: CHEBI:38019
name: peptide sulfate salt
synonym: "peptide sulfate salts" EXACT [ChEBI:]
is_a: CHEBI:37852

[Term]
id: CHEBI:34651
name: colistin sulfate
is_a: CHEBI:37943
is_a: CHEBI:38019

[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: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" EXACT [ChEBI:]
synonym: "quaternary ammonium compound" EXACT [ChEBI:]
synonym: "quaternary ammonium compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "quaternary ammonium salt" EXACT [ChEBI:]
relationship: has_part CHEBI:35267
is_a: CHEBI:46850
is_a: CHEBI:26469

[Term]
id: CHEBI:2417
name: acetylcholine chloride
alt_id: CHEBI:295974
def: "The chloride salt of acetylcholine, and a parasympatomimetic drug." []
synonym: "Chloroacetylcholine" EXACT [ChemIDplus:]
synonym: "2-Acetoxyethyltrimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "Acetylcholine chloride" EXACT [KEGG COMPOUND:]
synonym: "2-acetyloxy-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Miochol" EXACT [ChemIDplus:]
synonym: "(2-Hydroxyethyl)trimethylammonium chloride acetate" EXACT [ChemIDplus:]
synonym: "C7H16NO2.Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cl-].CC(=O)OCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/fC7H16NO2.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUGOREOARAHOCO-AGQUVCNWCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:60-31-1 "CAS Registry Number"
xref: Beilstein:3571875 "Beilstein Registry Number"
xref: ChemIDplus:60-31-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08201 "KEGG COMPOUND"
is_a: CHEBI:35273
relationship: has_part CHEBI:15355

[Term]
id: CHEBI:50142
name: methacholine chloride
def: "A quaternary ammonium salt that has formula C8H18NO2.Cl." []
synonym: "Provocholine" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1/fC8H18NO2.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHPHVAVFUYTVCL-GMXYKTMFCS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D04970 "KEGG DRUG"
is_a: CHEBI:35273
relationship: has_part CHEBI:6804

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC68H52Cl4N4O19.4C4H12N/h77,79h,73-74H;;;;/q-4;4m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSOMPVKQDGLTOT-AKSFNFDDCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35273
relationship: has_role CHEBI:51217

[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" EXACT [SUBMITTER:]
synonym: "TPAPR" EXACT [SUBMITTER:]
synonym: "C12H28NO4Ru" RELATED FORMULA [ChEBI:]
synonym: "[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H28N.4O.Ru/c1-5-9-13(10-6-2,11-7-3)12-8-4;;;;;/h5-12H2,1-4H3;;;;;/q+1;;;;-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQSIKKSFBQCBSI-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:213564 "Gmelin Registry Number"
xref: ChemIDplus:114615-82-6 "CAS Registry Number"
is_a: CHEBI:35273
is_a: CHEBI:35733

[Term]
id: CHEBI:53416
name: poly(2-methacrylolyloxyethyltrimethylammonium chloride)
def: "A polymer composed of repeating trimethyl[2-(isobutanoyloxy)ethyl]azanium chloride units." []
synonym: "2-(Trimethylammonio)ethyl methacrylate chloride homopolymer" EXACT [ChemIDplus:]
synonym: "poly[2-(methacryloyloxy)-N,N,N-trimethylethanaminium chloride]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMETAC" EXACT [SUBMITTER:]
synonym: "Polyquaternium 37" EXACT [ChemIDplus:]
synonym: "(C9H18ClNO2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:26161-33-1 "CAS Registry Number"
is_a: CHEBI:51134
is_a: CHEBI:35273

[Term]
id: CHEBI:53446
name: poly[3-(3'-N,N,N-triethylamino-1-propyloxy)-4-methylthiophene-2,5-diyl hydrochloride]
def: "A polymer composed of repeating triethyl({3-[(4-methylthiophen-3-yl)oxy]propyl})azanium chloride units." []
synonym: "PMNT" EXACT [SUBMITTER:]
synonym: "poly{3-methyl-4-[3-(triethylammonio)propoxy]thiene-2,5-diyl chloride}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C14H24ClNOS)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53222
is_a: CHEBI:35273

[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" EXACT [ChEBI:]
synonym: "dehyquart SP" EXACT [ChEBI:]
synonym: "C30H66NO10P" RELATED FORMULA [ChEBI:]
synonym: "C24H52O3N(C2H4O)n.H2O3P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/fC30H64NO6.H2O4P/h;1-2H/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUIWIPNQQLZJIE-XAISPUPMCR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7526642 "PubMed citation"
xref: ChemIDplus:58069-11-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Dotac compound" EXACT [ChemIDplus:]
synonym: "dodecyl-trimethyl-azanium" EXACT [PDB:]
synonym: "N,N,N-trimethyldodecan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecyltrimethylammonium ion" EXACT [ChEBI:]
synonym: "n-Dodecyltrimethylammonium" EXACT [ChemIDplus:]
synonym: "N,N,N-Trimethyl-1-dodecanaminium" EXACT [ChemIDplus:]
synonym: "C15H34N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VICYBMUVWHJEFT-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10182-91-9 "CAS Registry Number"
xref: Beilstein:1758517 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H32NO2.Br/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYNTWLNZQXOKPR-JGSCZBICCL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1650428 "PubMed citation"
is_a: CHEBI:35273
is_a: CHEBI:33308
relationship: has_part CHEBI:59068

[Term]
id: CHEBI:46849
name: piperazinium salt
synonym: "piperazinium salts" EXACT [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:46850

[Term]
id: CHEBI:4873
name: estropipate
relationship: has_functional_parent CHEBI:17263
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H29N2O5.C6H16N/h;7H/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUJRUSRXHJKUQE-PKJABPNBCG" EXACT InChIKey [ChEBI:]
relationship: has_part CHEBI:51638
relationship: has_role CHEBI:51217
is_a: CHEBI:52157
relationship: has_parent_hydride CHEBI:52655
relationship: has_part CHEBI:45791
is_a: CHEBI:46850

[Term]
id: CHEBI:59008
name: piroctone olamine
def: "The ethanolamine salt of piroctone." []
synonym: "Piroctone ethanolamine salt" EXACT [ChemIDplus:]
synonym: "1-Hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-2-(1H)pyridinone 2-aminoethanol salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H22NO2.C2H8NO/h;3H/qm;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHPFVSRTGHIHCD-VZMGMUDQCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:7503297 "Beilstein Registry Number"
xref: KEGG DRUG:D05505 "KEGG DRUG"
xref: ChemIDplus:68890-66-4 "CAS Registry Number"
xref: KEGG DRUG:68890-66-4 "CAS Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
is_a: CHEBI:46850
relationship: has_part CHEBI:57603
relationship: has_part CHEBI:59009
relationship: has_role CHEBI:59010

[Term]
id: CHEBI:59223
name: ceruletide diethylamine
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h62-71,76,78,89H,59-60H2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHDKSYKZXIFRKJ-DMHPJLJLDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46850
relationship: has_part CHEBI:59219
relationship: has_role CHEBI:55324
relationship: has_role CHEBI:33295

[Term]
id: CHEBI:47704
name: ammonium salt
synonym: "ammonium salt" EXACT [ChEBI:]
synonym: "Ammoniumsalze" EXACT [ChEBI:]
synonym: "ammonium salts" EXACT [ChEBI:]
synonym: "Ammoniumsalz" EXACT [ChEBI:]
is_a: CHEBI:35276
relationship: has_part CHEBI:28938

[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" EXACT [ChemIDplus:]
synonym: "ammonium hexacyanoferrate(3-)" EXACT [IUPAC:]
synonym: "(NH4)3[Fe(CN)6]" EXACT [IUPAC:]
synonym: "triammonium hexacyanoferrate" EXACT [ChemIDplus:]
synonym: "triammonium hexacyanidoferrate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe.3H3N/c6*1-2;;;;/h;;;;;;;3*1H3/q;;;;;;-3;;;/p+3/f6CN.Fe.3H4N/h;;;;;;;3*1H/q;;;;;;m;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHGQHPKUDOFZPE-WMKHFESFCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14221-48-8 "CAS Registry Number"
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]" EXACT [IUPAC:]
synonym: "tetraammonium hexacyanoferrate" EXACT [ChemIDplus:]
synonym: "ammonium hexacyanoferrate(4-)" EXACT [IUPAC:]
synonym: "ammonium ferrocyanide" EXACT [ChemIDplus:]
synonym: "ammonium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraammonium hexacyanidoferrate" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe.4H3N/c6*1-2;;;;;/h;;;;;;;4*1H3/q;;;;;;-4;;;;/p+4/f6CN.Fe.4H4N/h;;;;;;;4*1H/q;;;;;;m;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCPSSNGNEXEJSZ-BLBFYFSFCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:46775 "Gmelin Registry Number"
xref: ChemIDplus:14481-29-9 "CAS Registry Number"
is_a: CHEBI:36294
is_a: CHEBI:47704

[Term]
id: CHEBI:3385
name: carbachol
alt_id: CHEBI:100892
def: "An ammonium salt that has formula C6H15N2O2.Cl." []
synonym: "carbacol" EXACT INN [WHO MedNet:]
synonym: "(2-Hydroxyethyl)trimethylammonium chloride carbamate" EXACT [ChemIDplus:]
synonym: "carbacholum" EXACT INN [WHO MedNet:]
synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminum chloride" EXACT [ChemIDplus:]
synonym: "(2-Hydroxyethyl)trimethyl ammonium chloride carbamate" EXACT [ChemIDplus:]
synonym: "Choline carbamate chloride" EXACT [ChemIDplus:]
synonym: "carbachol" RELATED INN [WHO MedNet:]
synonym: "Karbamoylcholin chlorid" EXACT [ChemIDplus:]
synonym: "2-((Aminocarbonyl)oxy)-N,N,N-trimethylethanaminium chloride" EXACT [ChemIDplus:]
synonym: "Carbachol chloride" EXACT [ChemIDplus:]
synonym: "(2-Carbamoyloxyethyl)trimethylammonium chloride" EXACT [ChemIDplus:]
synonym: "Karbachol" EXACT [ChemIDplus:]
synonym: "carbachol" EXACT [ChemIDplus:]
synonym: "2-(carbamoyloxy)-N,N,N-trimethylethanaminium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Choline chloride, carbamate" EXACT [ChemIDplus:]
synonym: "Choline chlorine carbamate" EXACT [ChemIDplus:]
synonym: "C6H15N2O2.Cl" RELATED FORMULA [KEGG DRUG:]
synonym: "C6H15ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].C[N+](C)(C)CCOC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H/fC6H15N2O2.Cl/h7H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIXAANGOTKPUOY-MLFJRGSCCV" EXACT InChIKey [ChEBI:]
xref: Patent:DE539329 "Patent"
xref: Patent:US1894162 "Patent"
xref: KEGG DRUG:D00524 "KEGG DRUG"
xref: ChemIDplus:51-83-2 "CAS Registry Number"
xref: Beilstein:3917459 "Beilstein Registry Number"
xref: DrugBank:DB00411 "DrugBank"
is_a: CHEBI:47704
is_a: CHEBI:23003
relationship: has_role CHEBI:47958
relationship: has_role CHEBI:38325

[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(-)" EXACT [ChEBI:]
synonym: "C23H29ClN4O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[NH3+]CCCCCCNC(=O)CC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H29N4O3.Cl/h24-25H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAVYOBVULWDEPJ-ZYGHMEBRCV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
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(-)" EXACT [ChEBI:]
synonym: "C25H37ClN4O3" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCC(O)(C(=O)NCCCCCC[NH3+])C(=O)N(Nc1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H37N4O3.Cl/h26-27H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQHLSZVLBASHHH-JPOLYEJUCS" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
is_a: CHEBI:35363
is_a: CHEBI:35779
is_a: CHEBI:47704

[Term]
id: CHEBI:28938
name: ammonium
alt_id: CHEBI:49783
alt_id: CHEBI:7435
alt_id: CHEBI:270400
alt_id: CHEBI:22534
def: "An onium cation that has formula H4N." []
synonym: "[NH4](+)" EXACT [MolBase:]
synonym: "Ammonium(1+)" EXACT [ChemIDplus:]
synonym: "NH4(+)" EXACT [IUPAC:]
synonym: "azanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMMONIUM ION" EXACT [MSDchem:]
synonym: "NH4+" EXACT [KEGG COMPOUND:]
synonym: "ammonium" EXACT [ChEBI:]
synonym: "H4N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][N+]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N/h1H3/p+1/fH4N/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGZKDVFQNNGYKY-YMUWUXIECQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14798-03-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:14798-03-9 "CAS Registry Number"
xref: Gmelin:84 "Gmelin Registry Number"
xref: MolBase:929 "MolBase"
xref: MSDchem:NH4 "MSDchem"
xref: KEGG COMPOUND:C01342 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "Quaternary amine" EXACT [KEGG COMPOUND:]
synonym: "NR4" RELATED FORMULA [ChEBI:]
synonym: "[*][N+]([*])([*])[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06703 "KEGG COMPOUND"
is_a: CHEBI:35274
is_a: CHEBI:26469
relationship: has_parent_hydride CHEBI:28938
is_a: CHEBI:32952

[Term]
id: CHEBI:30233
name: tetrafluoroammonium
def: "A quaternary ammonium ion that has formula F4N." []
synonym: "[NF4](+)" EXACT [ChEBI:]
synonym: "tetrafluoridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NF4(+)" EXACT [IUPAC:]
synonym: "tetrafluoroammonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoroazanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4N" RELATED FORMULA [ChEBI:]
synonym: "F[N+](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F4N/c1-5(2,3)4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDOAUKNENSIPAZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:2028 "Gmelin Registry Number"
is_a: CHEBI:35267

[Term]
id: CHEBI:46020
name: tetramethylammonium
alt_id: CHEBI:35264
alt_id: CHEBI:165961
alt_id: CHEBI:46018
def: "The simplest quaternary ammonium cation, comprising a central nitrogen linked to four methyl groups." []
synonym: "[NMe4](+)" EXACT [ChEBI:]
synonym: "N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)4N(+)" EXACT [IUPAC:]
synonym: "tetramethylammonium" EXACT [IUPAC:]
synonym: "tetramethylazanium" EXACT [IUPAC:]
synonym: "trimethylaminomethane" EXACT [ChemIDplus:]
synonym: "TETRAMETHYLAMMONIUM ION" EXACT [MSDchem:]
synonym: "C4H12N" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12N/c1-5(2,3)4/h1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEMXHQIAXOOASZ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1733140 "Beilstein Registry Number"
xref: Gmelin:1858 "Gmelin Registry Number"
xref: ChemIDplus:51-92-3 "CAS Registry Number"
xref: MSDchem:TMA "MSDchem"
is_a: CHEBI:35267

[Term]
id: CHEBI:44296
name: tetraethylammonium
alt_id: CHEBI:44295
alt_id: CHEBI:9478
alt_id: CHEBI:105467
def: "A quaternary ammonium ion that has formula C8H20N." []
synonym: "TETRAETHYLAMMONIUM ION" EXACT [MSDchem:]
synonym: "[NEt4](+)" EXACT [ChEBI:]
synonym: "tetraethylammonium" EXACT [IUPAC:]
synonym: "tetraethylazanium" EXACT [IUPAC:]
synonym: "NEt4(+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBXCPBUEXACCNR-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MSDchem:NET "MSDchem"
xref: ChemIDplus:1738225 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07512 "KEGG COMPOUND"
xref: KEGG COMPOUND:66-40-0 "CAS Registry Number"
xref: ChemIDplus:66-40-0 "CAS Registry Number"
is_a: CHEBI:35267

[Term]
id: CHEBI:35009
name: tetrapentylammonium
def: "A quaternary ammonium ion that has formula C20H44N." []
synonym: "tetrapentylammonium ion" EXACT [ChemIDplus:]
synonym: "N,N,N-tripentylpentanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrapentylazanium" EXACT [IUPAC:]
synonym: "N,N,N-tripentyl-1-pentanaminium" EXACT [ChemIDplus:]
synonym: "tetrapentylammonium" EXACT [IUPAC:]
synonym: "Tetrapentylammonium" EXACT [KEGG COMPOUND:]
synonym: "C20H44N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[N+](CCCCC)(CCCCC)CCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJSGYPDDPQRWPK-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1777164 "Beilstein Registry Number"
xref: Gmelin:335132 "Gmelin Registry Number"
xref: KEGG COMPOUND:15959-61-2 "CAS Registry Number"
xref: KEGG COMPOUND:C13815 "KEGG COMPOUND"
xref: ChemIDplus:15959-61-2 "CAS Registry Number"
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:271469
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" EXACT [ChemIDplus:]
synonym: "beta-methylcholine" EXACT [ChEBI:]
synonym: "2-methylcholine" EXACT [UniProt:]
synonym: "2-Methylcholine" EXACT [KEGG COMPOUND:]
synonym: "C6H16NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPKKMFOXWKNEEN-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7562-87-0 "CAS Registry Number"
xref: Beilstein:1738004 "Beilstein Registry Number"
xref: Gmelin:362803 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02224 "KEGG COMPOUND"
is_a: CHEBI:23217

[Term]
id: CHEBI:15354
name: choline
alt_id: CHEBI:183143
alt_id: CHEBI:13985
alt_id: CHEBI:41524
alt_id: CHEBI:23212
alt_id: CHEBI:3665
def: "A hydroxy quaternary saturated amine." []
synonym: "trimethylethanolamine" EXACT [ChEBI:]
synonym: "2-hydroxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-trimethylethanolamine" EXACT [ChEBI:]
synonym: "CHOLINE ION" EXACT [MSDchem:]
synonym: "N,N,N-trimethylethanol-ammonium" EXACT [ChEBI:]
synonym: "Choline" EXACT [KEGG COMPOUND:]
synonym: "Bilineurine" EXACT [KEGG COMPOUND:]
synonym: "C5H14NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEYIOHPDSNJKLS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10930630 "PubMed citation"
xref: CiteXplore:6420466 "PubMed citation"
xref: ChemIDplus:62-49-7 "CAS Registry Number"
xref: Gmelin:324597 "Gmelin Registry Number"
xref: Beilstein:1736748 "Beilstein Registry Number"
xref: MSDchem:CHT "MSDchem"
xref: KEGG COMPOUND:C00114 "KEGG COMPOUND"
xref: KEGG COMPOUND:62-49-7 "CAS Registry Number"
is_a: CHEBI:23217

[Term]
id: CHEBI:23213
name: choline ester
synonym: "choline esters" EXACT [ChEBI:]
is_a: CHEBI:35701
relationship: has_functional_parent CHEBI:15354

[Term]
id: CHEBI:35287
name: acylcholine
alt_id: CHEBI:13245
alt_id: CHEBI:2463
alt_id: CHEBI:22227
is_a: CHEBI:23213

[Term]
id: CHEBI:45652
name: succinylcholine
alt_id: CHEBI:133060
alt_id: CHEBI:45650
alt_id: CHEBI:9311
def: "The bis-choline ester of succinic acid." []
synonym: "Succinyldicholine" EXACT [ChEBI:]
synonym: "2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxy)]bis(N,N,N-trimethylethanaminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Succinoylcholine" EXACT [ChemIDplus:]
synonym: "Succinylbischoline" EXACT [ChEBI:]
synonym: "Dicholine succinate" EXACT [ChemIDplus:]
synonym: "suxamethonium" EXACT [ChemIDplus:]
synonym: "Succinocholine" EXACT [ChemIDplus:]
synonym: "2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(OXY)]BIS(N,N,N-TRIMETHYLETHANAMINIUM)" EXACT [MSDchem:]
synonym: "Succinylcholine" EXACT [KEGG COMPOUND:]
synonym: "C14H30N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXOIZCJOOAYSMI-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17667569 "PubMed citation"
xref: ChemIDplus:306-40-1 "CAS Registry Number"
xref: CiteXplore:7526642 "PubMed citation"
xref: CiteXplore:6196640 "PubMed citation"
xref: Beilstein:1805311 "Beilstein Registry Number"
xref: ChEMBL:9435889 "PubMed citation"
xref: ChEMBL:11123992 "PubMed citation"
xref: ChEMBL:4032432 "PubMed citation"
xref: MSDchem:SCK "MSDchem"
xref: KEGG COMPOUND:C07546 "KEGG COMPOUND"
xref: KEGG COMPOUND:306-40-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:306-40-1 "CAS Registry Number"
is_a: CHEBI:35267
relationship: has_role CHEBI:51372
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:127812
alt_id: CHEBI:2416
def: "Actylcholine is an ester of acetic acid and choline, which acts as a neurotransmitter." []
synonym: "ACh" EXACT [ChemIDplus:]
synonym: "choline acetate" EXACT [ChemIDplus:]
synonym: "Azetylcholin" EXACT [ChEBI:]
synonym: "2-acetyloxy-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACETYLCHOLINE" EXACT [MSDchem:]
synonym: "Acetylcholine" EXACT [KEGG COMPOUND:]
synonym: "O-Acetylcholine" EXACT [KEGG COMPOUND:]
synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIPILFWXSMYKGL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:326108 "Gmelin Registry Number"
xref: ChemIDplus:1764436 "Beilstein Registry Number"
xref: ChemIDplus:51-84-3 "CAS Registry Number"
xref: MSDchem:ACH "MSDchem"
xref: KEGG COMPOUND:C01996 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-84-3 "CAS Registry Number"
is_a: CHEBI:47622
is_a: CHEBI:35287
relationship: has_role CHEBI:25512

[Term]
id: CHEBI:16353
name: sinapine
alt_id: CHEBI:9156
alt_id: CHEBI:26687
alt_id: CHEBI:26682
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" EXACT [ChEBI:]
synonym: "Sinapine" EXACT [KEGG COMPOUND:]
synonym: "Sinapoylcholine" EXACT [KEGG COMPOUND:]
synonym: "O-sinapoylcholine" EXACT [ChEBI:]
synonym: "C16H24NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H24NO5/h19H/q+1/b7-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUJXHFRXWWGYQH-BDGDYJPEDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4933491 "Beilstein Registry Number"
xref: ChemIDplus:18696-26-9 "CAS Registry Number"
xref: KEGG COMPOUND:18696-26-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00933 "KEGG COMPOUND"
is_a: CHEBI:35287
relationship: has_role CHEBI:26087

[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:3669
alt_id: CHEBI:13987
alt_id: CHEBI:23215
def: "A choline sulfate that has formula C5H13NO4S." []
synonym: "2-(trimethylammonio)ethyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Choline sulfate" EXACT [KEGG COMPOUND:]
synonym: "choline sulfate" EXACT [UniProt:]
synonym: "C5H13NO4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXCQAWGXWVRCGP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3905491 "Beilstein Registry Number"
xref: KEGG COMPOUND:4858-96-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00919 "KEGG COMPOUND"
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 [UniProt:]
synonym: "choline sulfate" RELATED [ChEBI:]
synonym: "C5H14NO4S" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1/fC5H14NO4S/h7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXCQAWGXWVRCGP-NHTNXKPSCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16655-25-7 "CAS Registry Number"
xref: Beilstein:4133268 "Beilstein Registry Number"
is_a: CHEBI:35267
relationship: is_conjugate_acid_of CHEBI:16822
is_a: CHEBI:23216

[Term]
id: CHEBI:36700
name: phosphocholine
synonym: "phosphocholines" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-{[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryloxy}-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Choline alfoscerate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H21NO6P/h12H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUHOQUVVVLNYQR-RVEYGKOVDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00670 "KEGG COMPOUND"
is_a: CHEBI:26706
is_a: CHEBI:36700

[Term]
id: CHEBI:36313
name: glycerophosphocholine
alt_id: CHEBI:35763
alt_id: CHEBI:26698
synonym: "glycerophosphocholines" EXACT [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:11235
alt_id: CHEBI:19002
def: "An sn-glycero-3-phosphocholine substituted at the 1-oxygen by an alk-1-enyl group." []
synonym: "1-O-(alk-1-enyl)-sn-glycero-3-phosphocholine" EXACT [UniProt:]
synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Alkenyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-O-Alk-1-enyl-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Alkenylglycerophosphocholine" EXACT [KEGG COMPOUND:]
synonym: "C10H22NO6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)CO\\C([*])=C(\\[*])[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04517 "KEGG COMPOUND"
is_a: CHEBI:36313

[Term]
id: CHEBI:19016
name: 1-alkyl-sn-glycero-3-phosphocholine
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
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO[*])OC([*])=O" EXACT 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" EXACT [ChEBI:]
synonym: "1-Organyl-2-arachidonyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Alkyl-2-arachidonyl-sn-glycero-3-phosphocholine" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05208 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H83NO7P/h47H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUUSFCFZBREELS-GVKUCAPJDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86288-11-1 "CAS Registry Number"
xref: Beilstein:7242477 "Beilstein Registry Number"
is_a: CHEBI:28894

[Term]
id: CHEBI:36707
name: 1-alkyl-2-acetyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:595
alt_id: CHEBI:19434
alt_id: CHEBI:19004
alt_id: CHEBI:11496
alt_id: CHEBI:11238
synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholines" EXACT [ChEBI:]
synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphocholine" EXACT [UniProt:]
xref: KEGG COMPOUND:C04598 "KEGG COMPOUND"
is_a: CHEBI:36702

[Term]
id: CHEBI:52450
name: 2-O-acetyl-1-O-hexadecyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:52390
alt_id: CHEBI:26164
def: "PAF is a potent phospholipid activator and mediator of many leukocyte functions, including platelet aggregation, inflammation, and anaphylaxis" []
synonym: "Blood platelet-activating factor" EXACT [ChemIDplus:]
synonym: "PAF" EXACT [SUBMITTER:]
synonym: "acetyl-glyceryl-ether-phosphorylcholine" EXACT [SUBMITTER:]
synonym: "AGEPC" EXACT [SUBMITTER:]
synonym: "1-O-octadecyl 2-O-acetyl sn-glycero-3-phosphorylcholine" EXACT [ChemIDplus:]
synonym: "C18-Paf" EXACT [ChemIDplus:]
synonym: "1-O-Octadecyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" EXACT [ChemIDplus:]
synonym: "PAF-acether" EXACT [SUBMITTER:]
synonym: "1-O-Stearoyl-2-acetyl-sn-glyceryl-3-phosphorylcholine" EXACT [ChemIDplus:]
synonym: "Blood platelet activating factor-aether" EXACT [ChemIDplus:]
synonym: "1-O-Octadecyl-2-O-acetyl-sn-glyceryl-3-phosphorylcholine" EXACT [ChemIDplus:]
synonym: "1-O-Octadecyl-platelet-activating factor" EXACT [ChemIDplus:]
synonym: "platelet activating factor" EXACT [ChEBI:]
synonym: "C28H59NO7P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H59NO7P/h31H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXCIEWBDUAPBJF-PQYSRAHODR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5364572 "Beilstein Registry Number"
xref: ChemIDplus:74389-69-8 "CAS Registry Number"
xref: DrugBank:DB02261 "DrugBank"
is_a: CHEBI:36707
relationship: has_role CHEBI:50248
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:50141

[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" EXACT [KEGG COMPOUND:]
synonym: "C40H86NO7P2S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCSC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OP(O)(=O)CCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H86NO7P2S/h42,44H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPCQVOLQSLKQHW-PSPDAWBUDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04862 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "PC" RELATED [ChEBI:]
synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" RELATED [KEGG COMPOUND:]
synonym: "Phospholutein" EXACT [ChemIDplus:]
synonym: "Lecithol" EXACT [ChemIDplus:]
synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:]
synonym: "3-sn-Phosphatidylcholine" EXACT [KEGG COMPOUND:]
synonym: "phosphatidylcholine" EXACT [UniProt:]
synonym: "C10H19NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:3196084 "PubMed citation"
xref: KEGG COMPOUND:C00157 "KEGG COMPOUND"
xref: ChemIDplus:8002-43-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C8H9NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)O[*]" EXACT SMILES [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H59F18NO8P/h60H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHPBOVQCHVYNKK-CYPDXNMECG" EXACT 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:18878
alt_id: CHEBI:26029
alt_id: CHEBI:44694
alt_id: CHEBI:8128
alt_id: CHEBI:1681
alt_id: CHEBI:11753
alt_id: CHEBI:11148
alt_id: CHEBI:23660
def: "A glycerol phosphatide (phosphoglyceride, glycerophospholipid) in which the hydroxyl group of choline is esterified to the phosphate group of phosphatidic acid." []
synonym: "PC" RELATED [ChEBI:]
synonym: "(3-sn-phosphatidyl)choline" EXACT [CBN:]
synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lecithins" EXACT [ChemIDplus:]
synonym: "1,2-diacyl-sn-glycero-3-phosphocholines" EXACT [ChEBI:]
synonym: "1,2-Diacyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidylcholine" EXACT [KEGG COMPOUND:]
synonym: "Lecithin" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidyl-N-trimethylethanolamine" RELATED [KEGG COMPOUND:]
synonym: "Choline phosphatide" RELATED [KEGG COMPOUND:]
synonym: "1,2-diacyl-sn-glycero-3-phosphocholine" EXACT [UniProt:]
synonym: "C10H19NO8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:3196084 "PubMed citation"
xref: ChemIDplus:8002-43-5 "CAS Registry Number"
xref: MSDchem:PC1 "MSDchem"
xref: KEGG COMPOUND:8002-43-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00157 "KEGG COMPOUND"
is_a: CHEBI:49183
relationship: is_conjugate_acid_of CHEBI:57643

[Term]
id: CHEBI:18988
name: 1-acyl-2-linoleoyl-sn-glycero-3-phosphocholine
is_a: CHEBI:16110

[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04792 "KEGG COMPOUND"
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:586
alt_id: CHEBI:11225
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01282 "KEGG COMPOUND"
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:44732
alt_id: CHEBI:52319
def: "A 1,2-diacyl-sn-glycero-3-phosphocholine that has formula C44H85NO8P." []
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: "1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H85NO8P/h48H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNKAWJBJQDLSFF-ISTIAZSTDH" EXACT InChIKey [ChEBI:]
xref: MSDchem:PCW "MSDchem"
is_a: CHEBI:16110

[Term]
id: CHEBI:27629
name: 2-acyl-1-linoleoyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:25050
alt_id: CHEBI:6481
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: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-acylglycerophosphocholine" EXACT [UniProt:]
synonym: "1-O-acylglycerophosphocholines" EXACT [ChEBI:]
synonym: "lysophosphatidylcholine" EXACT [ChEBI:]
synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:36313

[Term]
id: CHEBI:28733
name: 1-linoleoylglycerophosphocholine
alt_id: CHEBI:637
alt_id: CHEBI:19057
is_a: CHEBI:11230

[Term]
id: CHEBI:17504
name: 1-O-acyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:591
alt_id: CHEBI:11606
alt_id: CHEBI:11226
alt_id: CHEBI:18991
alt_id: CHEBI:11605
alt_id: CHEBI:52561
alt_id: CHEBI:17896
alt_id: CHEBI:587
alt_id: CHEBI:18996
synonym: "1-acyl-sn-glycero-3-phosphocholines" EXACT [ChEBI:]
synonym: "1-acyl-sn-glycero-3-phosphocholine" EXACT [UniProt:]
synonym: "LPC" EXACT [SUBMITTER:]
synonym: "1-acyl-2-lyso-phosphatidylcholine" EXACT [SUBMITTER:]
synonym: "2-Lysophosphatidylcholine" EXACT [KEGG COMPOUND:]
synonym: "1-Acyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Acyl-sn-glycerol-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "2-Lysolecithin" EXACT [KEGG COMPOUND:]
synonym: "alpha-Acylglycerophosphocholine" EXACT [KEGG COMPOUND:]
synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@H](O)COC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04230 "KEGG COMPOUND"
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 compounds compound having a palmitoyl substituent at the 1-hydroxy position" []
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" EXACT [KEGG COMPOUND:]
synonym: "1-Palmitoyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "C24H51NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H51NO7P/h28H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASWBNKHCZGQVJV-FJFZNJNHDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3573387 "Beilstein Registry Number"
xref: Beilstein:10046330 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04102 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17754
is_a: CHEBI:17504

[Term]
id: CHEBI:11502
name: 2-acylglycerophosphocholine
synonym: "2-acylglycerophosphocholines" EXACT [ChEBI:]
synonym: "2-acylglycerophosphocholine" EXACT [UniProt:]
synonym: "C9H20NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:36313

[Term]
id: CHEBI:16728
name: 2-acyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:11499
alt_id: CHEBI:20100
alt_id: CHEBI:984
alt_id: CHEBI:989
alt_id: CHEBI:1570
alt_id: CHEBI:19443
alt_id: CHEBI:17487
alt_id: CHEBI:11844
alt_id: CHEBI:19437
synonym: "2-acyl-sn-glycero-3-phosphocholines" EXACT [ChEBI:]
synonym: "2-acyl-sn-glycero-3-phosphocholine" EXACT [UniProt:]
synonym: "2-Acyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Lysophosphatidylcholine" EXACT [KEGG COMPOUND:]
synonym: "2-Acylglycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Lysolecithin" EXACT [KEGG COMPOUND:]
synonym: "C9H20NO7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO)OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04233 "KEGG COMPOUND"
is_a: CHEBI:11502
relationship: is_conjugate_acid_of CHEBI:57875

[Term]
id: CHEBI:17810
name: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine
alt_id: CHEBI:18999
alt_id: CHEBI:19001
alt_id: CHEBI:52586
alt_id: CHEBI:14843
alt_id: CHEBI:8257
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" EXACT [ChEBI:]
synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholine" EXACT [ChEBI:]
synonym: "1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphocholines" EXACT [ChEBI:]
synonym: "Choline plasmalogen" EXACT [KEGG COMPOUND:]
synonym: "1-Alkenyl-2-acyl-sn-glycero-3-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "1-Alkenyl-2-acylglycerophosphocholine" EXACT [KEGG COMPOUND:]
synonym: "Plasmenylcholine" EXACT [KEGG COMPOUND:]
synonym: "1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine" EXACT [UniProt:]
synonym: "C11H19NO7PR4" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00958 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58281
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC40H79NO7P/h43H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDELFBJJHZJURR-MBEKLYHGDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13895 "KEGG COMPOUND"
is_a: CHEBI:17810
relationship: has_functional_parent CHEBI:17754

[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" EXACT [ChemIDplus:]
synonym: "Glycerophosphate de choline" EXACT [ChemIDplus:]
synonym: "alfoscerate de choline" EXACT INN [ChemIDplus:]
synonym: "Glycerophosphocholine" RELATED [ChemIDplus:]
synonym: "Choline glycerophosphate" EXACT [ChemIDplus:]
synonym: "cholini alfosceras" EXACT INN [ChemIDplus:]
synonym: "L-alpha-Glycerophosphorylcholine" RELATED [ChemIDplus:]
synonym: "Glicerofosfato de colina" EXACT [ChemIDplus:]
synonym: "(2R)-2,3-dihydroxypropyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "choline alfoscerate" EXACT INN [ChemIDplus:]
synonym: "L-alpha-Glycerylphosphorylcholine" RELATED [ChemIDplus:]
synonym: "alfoscerato de colina" EXACT INN [ChemIDplus:]
synonym: "Glycerophosphorylcholine" EXACT [ChemIDplus:]
synonym: "sn-Glycero-3-phosphocholine" EXACT [ChemIDplus:]
synonym: "C8H20NO6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUHOQUVVVLNYQR-MRVPVSSYBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6062450 "Beilstein Registry Number"
xref: ChemIDplus:28319-77-9 "CAS Registry Number"
xref: CiteXplore:6420466 "PubMed citation"
is_a: CHEBI:36313

[Term]
id: CHEBI:18132
name: choline phosphate
alt_id: CHEBI:13986
alt_id: CHEBI:3667
alt_id: CHEBI:23214
alt_id: CHEBI:12720
alt_id: CHEBI:44707
def: "The phosphate of choline, and an intermediate in the synthesis of phosphatidylcholine in tissues. It is frequently incorporated into the surface antigens of several pathogenic prokaryotes and eukaryotes." []
synonym: "ChoP" EXACT [ChEBI:]
synonym: "Trimethyl(2-(phosphonooxy)ethyl)ammonium" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethyl-2-(phosphonooxy)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "Phosphorylcholine" EXACT [KEGG COMPOUND:]
synonym: "Phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "Choline phosphate" EXACT [KEGG COMPOUND:]
synonym: "O-phosphocholine" EXACT [ChEBI:]
synonym: "PHOSPHOCHOLINE" EXACT [MSDchem:]
synonym: "C5H15NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHHSONZFOIEMCP-JDXNDFPICG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15267227 "PubMed citation"
xref: Gmelin:2594827 "Gmelin Registry Number"
xref: CiteXplore:6790611 "PubMed citation"
xref: ChemIDplus:107-73-3 "CAS Registry Number"
xref: CiteXplore:7450902 "PubMed citation"
xref: CiteXplore:6420466 "PubMed citation"
xref: Beilstein:1784889 "Beilstein Registry Number"
xref: KEGG COMPOUND:107-73-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00588 "KEGG COMPOUND"
xref: MSDchem:PC "MSDchem"
is_a: CHEBI:36700

[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: "PC" RELATED [ChEBI:]
synonym: "phosphocholine" RELATED [ChEBI:]
synonym: "phosphocholine group" EXACT [ChEBI:]
synonym: "PC group" EXACT [ChEBI:]
synonym: "C5H14NO4P" RELATED FORMULA [ChEBI:]
xref: CiteXplore:6420466 "PubMed citation"
relationship: is_substituent_group_from CHEBI:18132
is_a: CHEBI:33247

[Term]
id: CHEBI:16436
name: CDP-choline
alt_id: CHEBI:3268
alt_id: CHEBI:41440
alt_id: CHEBI:20867
alt_id: CHEBI:13268
def: "A nucleotide-(amino alcohol)s that has formula C14H26N4O11P2." []
synonym: "CDP-colina" EXACT [ChemIDplus:]
synonym: "citicolina" EXACT INN [ChemIDplus:]
synonym: "citicolinum" EXACT INN [ChemIDplus:]
synonym: "citidin difosfato de colina" EXACT [ChemIDplus:]
synonym: "cytidine 5'-(cholinyl pyrophosphate)" EXACT [ChemIDplus:]
synonym: "5'-O-[hydroxy({[2-(trimethylammonio)ethoxy]phosphinato}oxy)phosphoryl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine 5'-(choline diphosphate)" EXACT [ChemIDplus:]
synonym: "cytidine 5'-diphosphoric choline" EXACT [ChemIDplus:]
synonym: "Cytidindiphosphocholin" EXACT [ChemIDplus:]
synonym: "Cytidine 5'-diphosphocholine" EXACT [KEGG COMPOUND:]
synonym: "Citicoline" EXACT [KEGG COMPOUND:]
synonym: "[2-CYTIDYLATE-O'-PHOSPHONYLOXYL]-ETHYL-TRIMETHYL-AMMONIUM" EXACT [MSDchem:]
synonym: "CDP-choline" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZZPDXZPRHQOCG-ICHIFBLQDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4170138 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00307 "KEGG COMPOUND"
xref: KEGG COMPOUND:987-78-0 "CAS Registry Number"
xref: MSDchem:CDC "MSDchem"
xref: ChemIDplus:987-78-0 "CAS Registry Number"
is_a: CHEBI:36700
relationship: is_conjugate_base_of CHEBI:49086
is_a: CHEBI:25604

[Term]
id: CHEBI:4753
name: ecothiopate
is_a: CHEBI:37512
relationship: has_role CHEBI:37733
is_a: CHEBI:36700

[Term]
id: CHEBI:17689
name: sphingosylphosphocholine
alt_id: CHEBI:26744
alt_id: CHEBI:15103
alt_id: CHEBI:9226
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: "C23H49N2O5P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP([O-])(=O)OCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLVSPVFPBBFMBE-HXSWCUREBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7342520 "Beilstein Registry Number"
xref: CiteXplore:14741383 "PubMed citation"
is_a: CHEBI:35786
relationship: has_functional_parent CHEBI:16393
is_a: CHEBI:36700
relationship: is_conjugate_base_of CHEBI:52897

[Term]
id: CHEBI:52897
name: sphingosylphosphocholine(1+)
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: "Sphingosyl-phosphocholine" EXACT [KEGG COMPOUND:]
synonym: "sphingosylphosphocholine" RELATED [UniProt:]
synonym: "Sphing-4-enine-1-phosphocholine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H50N2O5P/h27H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLVSPVFPBBFMBE-JVWBOLAKDF" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP01060001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03640 "KEGG COMPOUND"
is_a: CHEBI:35786
is_a: CHEBI:35267
is_a: CHEBI:36700
relationship: has_functional_parent CHEBI:16393
relationship: is_conjugate_acid_of CHEBI:17689

[Term]
id: CHEBI:55394
name: p-nitrophenylphosphocholine
alt_id: CHEBI:59133
def: "The 4-nitrophenyl ester of choline phosphate." []
synonym: "nitrophenylphosphocholine" EXACT [ChEBI:]
synonym: "4-nitrophenylphosphorylcholine" EXACT [ChEBI:]
synonym: "NPPC" EXACT [ChEBI:]
synonym: "2-({hydroxy[(4-nitrobenzyl)oxy]phosphoryl}oxy)-N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrophenylphosphorylcholine" EXACT [ChEBI:]
synonym: "O-(4-nitrophenylphosphoryl)choline" EXACT [ChEBI:]
synonym: "p-nitrophenylphosphorylcholine" EXACT [ChEBI:]
synonym: "4-nitrophenyl 2-(trimethylammonio)ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphocholine 4-nitrophenyl ester" EXACT [ChEBI:]
synonym: "NPCC" EXACT [ChEBI:]
synonym: "C12H20N2O6P" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP(O)(=O)OCc1ccc(cc1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H19N2O6P/c1-14(2,3)8-9-19-21(17,18)20-10-11-4-6-12(7-5-11)13(15)16/h4-7H,8-10H2,1-3H3/p+1/fC12H20N2O6P/h17H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDGZSRQWSUTFQH-HTZQWMNKCD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15267227 "PubMed citation"
xref: CiteXplore:6420466 "PubMed citation"
xref: Beilstein:1895422 "Beilstein Registry Number"
xref: CiteXplore:6424547 "PubMed citation"
is_a: CHEBI:36700

[Term]
id: CHEBI:59317
name: N-acetyl-D-galactosamine-6-phosphocholine
def: "The 6-choline phosphate derivative of N-acetyl-D-galactosamine." []
synonym: "GalNAc-ChoP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H28N2O9P/h14,20H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGSHXNQBJVLXRV-KZVICBAWDS" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15267227 "PubMed citation"
is_a: CHEBI:36700
relationship: has_functional_parent CHEBI:28037
is_a: CHEBI:20960

[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" EXACT [ChEBI:]
synonym: "N-acyl-4-sphingenyl-1-O-phosphorylcholines" EXACT [ChEBI:]
synonym: "sphingomyelins" EXACT [ChEBI:]
synonym: "sphingomyelin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: CiteXplore:3196084 "PubMed citation"
xref: KEGG COMPOUND:C00550 "KEGG COMPOUND"
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
alt_id: CHEBI:168251
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" EXACT [ChEBI:]
synonym: "C11H19N2O" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC#CCN1CCCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CANZROMYQDHYHR-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63939-65-1 "CAS Registry Number"
xref: Beilstein:1532398 "Beilstein Registry Number"
relationship: has_role CHEBI:38325
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" EXACT [KEGG COMPOUND:]
synonym: "C7H16NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1/fC7H16NO2/h9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHPNVNIEXXLNTR-ZZFWZJEACY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1765273 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01181 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:16244
relationship: has_functional_parent CHEBI:16865
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/fC7H14NO2/h9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-VFLQALMUCC" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "C7H14NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)C\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/p+1/b5-4+/fC7H14NO2/h9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUYHPGUANSLONG-BZUXQPGGDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04114 "KEGG COMPOUND"
xref: Beilstein:1764693 "Beilstein Registry Number"
is_a: CHEBI:48867
relationship: is_conjugate_acid_of CHEBI:17237

[Term]
id: CHEBI:6804
name: methacholine
alt_id: CHEBI:199320
def: "Charged quarternary amine. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis." []
synonym: "Acetyl-beta-methylcholine" EXACT [KEGG COMPOUND:]
synonym: "2-acetyloxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "MCh" EXACT [ChEBI:]
synonym: "Methacholine" EXACT [KEGG COMPOUND:]
synonym: "Acetylmethylcholine" EXACT [ChemIDplus:]
synonym: "C8H18NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C[N+](C)(C)C)OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZWOPGCLSHLLPA-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-92-5 "CAS Registry Number"
xref: Beilstein:1769932 "Beilstein Registry Number"
xref: KEGG COMPOUND:55-92-5 "CAS Registry Number"
xref: CiteXplore:18775882 "PubMed citation"
xref: KEGG COMPOUND:C07471 "KEGG COMPOUND"
relationship: has_role CHEBI:38325
relationship: has_role CHEBI:50141
is_a: CHEBI:35267
is_a: CHEBI:47622
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:41934
name: decamethonium
alt_id: CHEBI:303048
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)" EXACT [ChemIDplus:]
synonym: "N,N,N,N',N',N'-hexamethyl-1,10-decanediaminium" EXACT [ChemIDplus:]
synonym: "Decamethonium" EXACT [KEGG COMPOUND:]
synonym: "N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "DECAMETHONIUM ION" EXACT [MSDchem:]
synonym: "C16H38N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCUAOILFDZKCO-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6196640 "PubMed citation"
xref: KEGG COMPOUND:C11733 "KEGG COMPOUND"
xref: KEGG COMPOUND:156-74-1 "CAS Registry Number"
xref: ChemIDplus:156-74-1 "CAS Registry Number"
xref: ChemIDplus:1774794 "Beilstein Registry Number"
xref: MSDchem:DME "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "C21H36NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPRHVSBSZMAEIN-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60-49-1 "CAS Registry Number"
xref: DrugBank:DB00505 "DrugBank"
xref: Beilstein:3911680 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07861 "KEGG COMPOUND"
is_a: CHEBI:26878
is_a: CHEBI:35267
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:48876

[Term]
id: CHEBI:3424
name: carnitinium
def: "A 3-hydroxy monocarboxylic acid that has formula C7H16NO3." []
synonym: "3-hydroxy-4-(trimethylammonio)butanoic acid" EXACT [ChEBI:]
synonym: "Carnitine" RELATED [KEGG COMPOUND:]
synonym: "3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "carnitine" RELATED [UniProt:]
synonym: "C7H16NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/fC7H16NO3/h10H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-BGNDVRJECB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00487 "KEGG COMPOUND"
xref: KEGG COMPOUND:461-06-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16080
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1/fC7H16NO3/h10H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-UUIPGPKMDY" EXACT InChIKey [ChEBI:]
xref: MSDchem:152 "MSDchem"
is_a: CHEBI:3424
relationship: is_conjugate_acid_of CHEBI:16347
relationship: is_enantiomer_of CHEBI:51453

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m0/s1/fC7H16NO3/h10H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHIQHXFUZVPYII-XVZASJLTDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4291981 "Beilstein Registry Number"
is_a: CHEBI:3424
relationship: is_enantiomer_of CHEBI:39547
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGVDBJQLTHWAJF-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35267

[Term]
id: CHEBI:45825
name: tetrabutylammonium
synonym: "N,N,N-tributylbutan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TETRABUTYLAMMONIUM ION" EXACT [MSDchem:]
synonym: "C16H36N" RELATED FORMULA [ChEBI:]
xref: MSDchem:TBA "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKZXHSSXTVFTDR-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35267
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGVVSBSPWPPLRS-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:50334
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OODIVTSMHJGECZ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35267
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWVCJXATUHGZNE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35267
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXLBFMWXLNAYSZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRNFZNDMEONWJL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:52841
is_a: CHEBI:35267
relationship: has_role CHEBI:51217
is_a: CHEBI:37960

[Term]
id: CHEBI:52887
name: PoPo-1(4+)
def: "The tetracation of PoPo-1 dye." []
synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)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[(dimethylammonio)propane-3,1-diylpyridin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzoxazol-3-ium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PoPo-1 cation" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLFSBGOOTKQELE-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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[(dimethylammonio)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" EXACT [ChEBI:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLTZZOSPGYEHBN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:52841
is_a: CHEBI:35267
relationship: has_role CHEBI:51217
is_a: CHEBI:37960

[Term]
id: CHEBI:51246
name: propidium
alt_id: CHEBI:291875
alt_id: CHEBI:51242
alt_id: CHEBI:45031
def: "A phenanthridine that has formula C27H34N4." []
synonym: "3,8-diamino-5-(3-(diethylmethylammonio)propyl)-6-phenylphenanthridinium" EXACT [ChemIDplus:]
synonym: "3,8-diamino-5-{3-[diethyl(methyl)ammonio]propyl}-6-phenylphenanthridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-6-PHENYLPHENANTHRIDINIUM" EXACT [MSDchem:]
synonym: "C27H34N4" RELATED FORMULA [ChEBI:]
synonym: "CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H34N4/h29H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDWVWKDAWBGPDN-RXFFIJQVCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3729792 "Beilstein Registry Number"
xref: ChemIDplus:36015-30-2 "CAS Registry Number"
xref: MSDchem:PRM "MSDchem"
relationship: has_role CHEBI:24853
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}" EXACT IUPAC_NAME [IUPAC:]
synonym: "ToTo-1 cation" EXACT [ChEBI:]
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diylquinolin-1-yl-4-ylidenemethylylidene]}bis(3-methyl-1,3-benzothiazol-3-ium)" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUIOCPBCVXVVMB-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52837
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT [ChEBI:]
synonym: "C24H29N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWBLAOWJYNNBQB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT [ChEBI:]
synonym: "C26H31N3O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIYYUKBHTPHYQP-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52837
is_a: CHEBI:52841
is_a: CHEBI:35267
relationship: has_role CHEBI:51217
is_a: CHEBI:37960

[Term]
id: CHEBI:52947
name: YoYo-1(4+)
def: "The tetracation of YoYo-1 dye." []
synonym: "YoYo-1 cation" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVBLAWIIVRQTOV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGSZAXLLHYERSY-XQIGCQGXBB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17667569 "PubMed citation"
xref: Beilstein:7173466 "Beilstein Registry Number"
xref: DrugBank:DB01339 "DrugBank"
xref: KEGG COMPOUND:C07553 "KEGG COMPOUND"
xref: ChemIDplus:86029-43-8 "CAS Registry Number"
is_a: CHEBI:35509
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:35267
is_a: CHEBI:36835
relationship: has_role CHEBI:48878
relationship: has_role CHEBI:51372

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXRDKMPIGHSVRX-OOJCLDBCBA" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00728 "DrugBank"
xref: CiteXplore:17667569 "PubMed citation"
xref: KEGG COMPOUND:143558-00-3 "CAS Registry Number"
xref: ChemIDplus:143558-00-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07556 "KEGG COMPOUND"
xref: Beilstein:7155288 "Beilstein Registry Number"
xref: ChEMBL:11123992 "PubMed citation"
is_a: CHEBI:35509
is_a: CHEBI:36835
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:35267
relationship: has_role CHEBI:51372

[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: "Cetyltrimethylammonium cation" EXACT [ChemIDplus:]
synonym: "Trimethylhexadecylammonium" EXACT [ChemIDplus:]
synonym: "Hexadecyltrimethylammonium" EXACT [ChemIDplus:]
synonym: "cetyltrimethylammonium" EXACT [ChEBI:]
synonym: "N,N,N-Trimethyl-1-hexadecanaminium" EXACT [ChemIDplus:]
synonym: "Hexadecyltrimethylammonium ion" EXACT [ChemIDplus:]
synonym: "trimethylhexadecylammonium ion" EXACT [ChEBI:]
synonym: "CETYL-TRIMETHYL-AMMONIUM" EXACT [MSDchem:]
synonym: "Cetrimonium" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethylhexadecan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H42N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLGQACBPNDBWTB-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MSDchem:16A "MSDchem"
xref: ChemIDplus:6899-10-1 "CAS Registry Number"
xref: Beilstein:1772803 "Beilstein Registry Number"
is_a: CHEBI:35267

[Term]
id: CHEBI:609190
name: ambenonium
alt_id: CHEBI:2627
alt_id: CHEBI:590064
def: "A symmetrical oxalamide-based bis-quaternary ammonium ion having ethyl and 2-chlorobenzyl groups attached to the nitrogens." []
synonym: "Ambenonium Base" EXACT [ChemIDplus:]
synonym: "2,2'-[(1,2-dioxoethane-1,2-diyl)diimino]bis[N-(2-chlorobenzyl)-N,N-diethylethanaminium]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ambenonum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H42Cl2N4O2/h31-32H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMHBPUNFVFNHJK-FOYAUJGHCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7648-98-8 "CAS Registry Number"
xref: Beilstein:4168740 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07773 "KEGG COMPOUND"
xref: ChemIDplus:7648-98-8 "CAS Registry Number"
xref: ChEMBL:18585045 "PubMed citation"
is_a: CHEBI:35267
is_a: CHEBI:36683
relationship: has_role CHEBI:37733

[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" EXACT [ChemIDplus:]
synonym: "N,N,N-tripropylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrapropylamine" EXACT [ChemIDplus:]
synonym: "C12H28N" RELATED FORMULA [ChEBI:]
synonym: "CCC[N+](CCC)(CCC)CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H28N/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-12H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSBSFAARYOCBHB-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13010-31-6 "CAS Registry Number"
xref: Beilstein:1748523 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "ethyltrimethylammonium ion" EXACT [ChEBI:]
synonym: "ethyltrimethylammonium" EXACT [ChEBI:]
synonym: "Ethyltrimethylammonium" EXACT [ChemIDplus:]
synonym: "Trimethylethylammonium" EXACT [ChemIDplus:]
synonym: "ethyltrimethylammonium cation" EXACT [ChEBI:]
synonym: "N,N,N-trimethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H14N" RELATED FORMULA [ChEBI:]
synonym: "CC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14N/c1-5-6(2,3)4/h5H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOMFVLRTMZWACQ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1733271 "Beilstein Registry Number"
xref: ChEMBL:15149650 "PubMed citation"
xref: ChemIDplus:15302-88-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Trimethyloctylammonium" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethyloctan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-trimethyl-1-octanaminium" EXACT [ChemIDplus:]
synonym: "octyltrimethylammonium" EXACT [ChEBI:]
synonym: "C11H26N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H26N/c1-5-6-7-8-9-10-11-12(2,3)4/h5-11H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTKPDYSCAPSXIR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15461-38-8 "CAS Registry Number"
xref: Beilstein:1744608 "Beilstein Registry Number"
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: "Decyltrimethylammonium" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethyl-1-decanaminium" EXACT [ChemIDplus:]
synonym: "Trimethyldecylammonium" EXACT [ChemIDplus:]
synonym: "C13H30N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H30N/c1-5-6-7-8-9-10-11-12-13-14(2,3)4/h5-13H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKMJXTWHATWGNX-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1750082 "Beilstein Registry Number"
xref: ChemIDplus:15053-09-5 "CAS Registry Number"
is_a: CHEBI:35267

[Term]
id: CHEBI:2914
name: atracurium
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: "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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXSLJKQTIDHPOT-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00732 "DrugBank"
xref: KEGG COMPOUND:64228-79-1 "CAS Registry Number"
xref: Beilstein:1523633 "Beilstein Registry Number"
xref: DrugBank:64228-79-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07548 "KEGG COMPOUND"
xref: ChemIDplus:64228-79-1 "CAS Registry Number"
is_a: CHEBI:35267
relationship: has_role CHEBI:51371
relationship: has_role CHEBI:48878
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVDHXXNKOQAGFQ-UHFFFAOYAS" EXACT 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" EXACT [ChEBI:]
synonym: "(2-bromobenzyl)ethyldimethylaminium" EXACT [ChEBI:]
synonym: "N-ethyl-N,N-dimethyl-2-bromobenzenemethanaminium" EXACT [ChEBI:]
synonym: "C11H17BrN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[N+](C)(C)Cc1ccccc1Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAQOQKQBGPPFNS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01158 "DrugBank"
xref: ChemIDplus:59-41-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06855 "KEGG COMPOUND"
xref: KEGG COMPOUND:59-41-6 "CAS Registry Number"
xref: Beilstein:4135284 "Beilstein Registry Number"
is_a: CHEBI:35267
relationship: has_role CHEBI:37887
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35674

[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" EXACT [ChemIDplus:]
synonym: "carbamoyl-beta-methylcholine" EXACT [ChemIDplus:]
synonym: "(2-hydroxypropyl)trimethylammonium carbamate" EXACT [ChemIDplus:]
synonym: "2-(carbamoyloxy)-N,N,N-trimethylpropan-1-aminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamyl-beta-methylcholine" EXACT [ChemIDplus:]
synonym: "Bethanechol" EXACT [KEGG COMPOUND:]
synonym: "2-carbamoyloxypropyl-trimethylazanium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/fC7H17N2O2/h8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZUPCNDJBJXXRF-UNDOQCEGCR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01019 "DrugBank"
xref: KEGG COMPOUND:674-38-4 "CAS Registry Number"
xref: ChemIDplus:674-38-4 "CAS Registry Number"
xref: Beilstein:1773706 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06850 "KEGG COMPOUND"
xref: ChEMBL:17889543 "PubMed citation"
is_a: CHEBI:35267
is_a: CHEBI:23003
relationship: has_role CHEBI:38325

[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" EXACT [ChEBI:]
synonym: "C7H17N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C[N+](C)(C)C)OC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m1/s1/fC7H17N2O2/h8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZUPCNDJBJXXRF-COKAFRKLDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6890835 "Beilstein Registry Number"
xref: DrugBank:DB01019 "DrugBank"
is_a: CHEBI:3084
relationship: is_enantiomer_of CHEBI:59261

[Term]
id: CHEBI:59261
name: (S)-bethanechol
def: "The (S)-enantiomer of bethanechol." []
synonym: "(S)-carbamoyl-beta-methylcholine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1/fC7H17N2O2/h8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZUPCNDJBJXXRF-LMGGTVLTDZ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01019 "DrugBank"
xref: Beilstein:6890834 "Beilstein Registry Number"
is_a: CHEBI:3084
relationship: is_enantiomer_of CHEBI:59260

[Term]
id: CHEBI:48284
name: azaniumyl group
synonym: "ammoniumyl" RELATED [IUPAC:]
synonym: "azaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonio" EXACT [IUPAC:]
synonym: "-NH3(+)" EXACT [IUPAC:]
synonym: "H3N(+)-" EXACT [IUPAC:]
synonym: "H3N" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28938
is_a: CHEBI:24433

[Term]
id: CHEBI:48320
name: adamantan-1-aminium
alt_id: CHEBI:225236
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1/fC10H18N/h11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKNWSYNQZKUICI-FBAMPZGACT" EXACT InChIKey [ChEBI:]
xref: Gmelin:601974 "Gmelin Registry Number"
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)Cc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H22N2/h17-18H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUHORIMYRDESRB-UZISTNQXCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1918654 "Gmelin Registry Number"
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)Cc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H21N2/h17H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUHORIMYRDESRB-VKRJPKOLCD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H18N/h16H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPABQMWFWCMOFV-NBSFGBNUCX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H65N2/h43H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGIHQYAWBCFNPY-RZWANZDRDG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H66N2/h43-44H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGIHQYAWBCFNPY-GMOQCEGDDL" EXACT 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" EXACT [ChemIDplus:]
synonym: "TRIETHYLAMMONIUM ION" EXACT [MSDchem:]
synonym: "Triethylammonium cation" EXACT [ChemIDplus:]
synonym: "N,N-diethylethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H16N" RELATED FORMULA [ChEBI:]
synonym: "CC[NH+](CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1/fC6H16N/h7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMANZCXQSJIPKH-VLTODHDMCE" EXACT InChIKey [ChEBI:]
xref: MSDchem:TEA "MSDchem"
xref: Gmelin:26284 "Gmelin Registry Number"
xref: Beilstein:10775110 "Beilstein Registry Number"
xref: ChemIDplus:17440-81-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H46N8.2H/h44-45H;;/q+2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GATXRFOTZQOPDG-LJBFSMEECB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:42478

[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+][*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:50981
is_a: CHEBI:35274

[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" EXACT [ChEBI:]
synonym: "N(3')-acetyl-2-deoxystreptamine antibiotic cation" EXACT [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[*]" EXACT 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" EXACT [ChEBI:]
synonym: "primary aliphatic ammonium cation" EXACT [ChEBI:]
synonym: "primary aliphatic ammonium cations" EXACT [ChEBI:]
synonym: "CH5NR" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C[*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:17062
is_a: CHEBI:35274

[Term]
id: CHEBI:57603
name: 2-hydroxyethan-1-aminium
is_a: CHEBI:58001

[Term]
id: CHEBI:58413
name: (R)-6-hydroxynicotinium
synonym: "[H][C@@]1(CCC[NH+]1C)c1ccc(O)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15N2O/h12-13H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-VRJXTVNADW" EXACT 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" EXACT [ChEBI:]
synonym: "2-(1H-imidazol-4-yl)ethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10N3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]CCc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1/fC5H10N3/h6-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTYJJOPFIAHURM-UHZDVIMPCE" EXACT 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H25N2O2/h16H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVYKIBAJVKEZSQ-GWXDIQSDDV" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H31N2O3/h21H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPVPJQNTGLTBPC-KUCHFOBDDO" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18360
is_a: CHEBI:35274

[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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC23H31N2O5/h25H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDKMPOJNYNVYLA-SOIPOVJCDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:18362
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H24NO4/h20H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-CUZLGNMADQ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H20NO3/h19H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYYVYLMBEZUESM-CQRUQOKNDP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H20NO3/h18H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-YIVZUVHQCQ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H18NO3/h17H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-FFOBFLQQCG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29N2O4/h24H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLIQIRKAHMVCDD-DTGCGVDBDB" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/p+1/t4-/m0/s1/fC5H11N2O/h7H,6H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLJNHYLEOZPXFW-FZBKRDFLDD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H21N2O2/h10-11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-BTEZQEINCX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H44N5O7/h20-24H/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEGXETMJINRLTH-UCHTWLLSDV" EXACT 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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2/fC9H23N3O/h10-12H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FONIWJIDLJEJTL-JYAJLLJVCI" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H42N5O10/h19-23H/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKKLOUVUUNMCJE-SVMQHHDCDI" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H32N4O2/h15-18H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPDTUDWGJMBVEP-QDCVYGPQCJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H45N5O8/h22-26H/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLGSXXMFPPOROB-VURCHZEJDE" EXACT 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H27N2O2/h22H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJDRUOGAGYHKKD-XNLFFVOWDN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1/fC6H12N3/h7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHQDWPCFSJMNCT-OXCOGSSFCH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/fC9H14NO2/h10H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-GMYXPBJTCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6721609 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/p+1/t5-/m1/s1/fC6H13N2O/h7-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-OYQKIRLADM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H28NO3/h18H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGXDICLRWHYEIS-JBWLRXLMDQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H26NO3/h18H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXHBTMCLRNMKHZ-SDNFXUCXCL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m1/s1/fC4H8NO2/h5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-DBAXKFGODV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H16NO/h11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWGRBVOPPLSCSI-JLXNSSSQDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4921787 "Beilstein Registry Number"
xref: Gmelin:2740959 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H48N9O10S2/h28-36H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZMSXDHGHZKXJD-UOBLDGDWDA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29N2O3/h24H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRISWFJLVRCABV-BXSDXNBVDZ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H15N2O2/h11,14H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMLOUOBDBGOHHR-RTZMUMPFCD" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H24NO10/h13H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEPUIGACZYVUCD-ZDUTUDKHDS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H10N5O/h8,10,12H,9H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEYMBLGOKYDGLZ-INQAOKIZCI" EXACT 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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+4/fC9H28N4/h10-13H/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAXCZCOUDLENMH-VSAXJXBHCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:201520 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H14NO5/h7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-HHHRUXGWDK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H20N3O3/h10-12H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKGTVHGVLRCTCF-MBUPFBDRDQ" EXACT 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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+/fC7H20N3/h8-10H/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAVLYBVKPXLZEQ-PQRIWUCODU" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:48007
is_a: CHEBI:35286
is_a: CHEBI:35274

[Term]
id: CHEBI:59338
name: methylammonium
def: "The protonated form of of methylamine." []
synonym: "methanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6N" RELATED FORMULA [ChEBI:]
synonym: "C[NH3+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N/c1-2/h2H2,1H3/p+1/fCH6N/h2H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAVYZALUXZFZLV-TWYSQQKMCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35274
relationship: is_conjugate_acid_of CHEBI:16830

[Term]
id: CHEBI:58942
name: amino-acid cation residue
def: "An amino-acid residue protonated on nitrogen." []
synonym: "amino-acid cation residues" EXACT [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" EXACT [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: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:25095
is_a: CHEBI:58942

[Term]
id: CHEBI:36874
name: radical cation
synonym: "cation radical" EXACT [IUPAC:]
synonym: "radical cations" EXACT [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" EXACT [ChEBI:]
synonym: "inorganic cation radical" EXACT [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(.+)" EXACT [IUPAC:]
synonym: "[Br2](.+)" EXACT [ChEBI:]
synonym: "dibromine(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Br2" RELATED FORMULA [ChEBI:]
synonym: "Br[Br+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Br2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZABTPRDHYVJNU-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:49133 "Gmelin Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "[Cl2](.+)" EXACT [ChEBI:]
synonym: "Cl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cl+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPYDCMMBWLZPDH-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:790 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "[F2](.+)" EXACT [ChEBI:]
synonym: "difluorine(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2(+)" EXACT [IUPAC:]
synonym: "F2+" EXACT [NIST Chemistry WebBook:]
synonym: "F2" RELATED FORMULA [ChEBI:]
synonym: "F[F+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCZTVBPMAMPCIP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:217235 "Gmelin Registry Number"
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](.+)" EXACT [ChEBI:]
synonym: "I2(.+)" EXACT [IUPAC:]
synonym: "I2" RELATED FORMULA [ChEBI:]
synonym: "I[I+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/I2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWDXVHOURQOCIJ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:25224 "Gmelin Registry Number"
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+)" EXACT [ChEBI:]
synonym: "H2+" EXACT [NIST Chemistry WebBook:]
synonym: "dihydrogen(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(H2)(.+)" EXACT [IUPAC:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[H][H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12184-90-6 "CAS Registry Number"
is_a: CHEBI:33260
is_a: CHEBI:36879

[Term]
id: CHEBI:29297
name: diprotium(.1+)
def: "A dihydrogen(.1+) that has formula H2." []
synonym: "((1)H2)(.+)" EXACT [IUPAC:]
synonym: "diprotium(1+)" EXACT [ChEBI:]
synonym: "diprotium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[1H][1H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/q+1/i1+0H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-HXFQMGJMEJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:29293

[Term]
id: CHEBI:29295
name: dideuterium(.1+)
def: "A dihydrogen(.1+) that has formula D2." []
synonym: "D2(.+)" EXACT [IUPAC:]
synonym: "((2)H2)(.+)" EXACT [IUPAC:]
synonym: "dideuterium(1+)" EXACT [ChEBI:]
synonym: "dideuterium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D2" RELATED FORMULA [ChEBI:]
synonym: "[2H][2H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/q+1/i1+1D" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-VVKOMZTBEG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12184-84-8 "CAS Registry Number"
is_a: CHEBI:29293

[Term]
id: CHEBI:29296
name: ditritium(.1+)
def: "A dihydrogen(.1+) that has formula T2." []
synonym: "((3)H2)(.+)" EXACT [IUPAC:]
synonym: "ditritium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ditritium(1+)" EXACT [ChEBI:]
synonym: "T2(.+)" EXACT [IUPAC:]
synonym: "T2" RELATED FORMULA [ChEBI:]
synonym: "[3H][3H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/q+1/i1+2T" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZIJOQHRUPVPQC-JMRXTUGHEW" EXACT 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(.+)" EXACT [IUPAC:]
synonym: "[SH2](.+)" EXACT [ChEBI:]
synonym: "dihydridosulfur(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S" RELATED FORMULA [ChEBI:]
synonym: "[H][S+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZLIRJTVVIBARZ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:304 "Gmelin Registry Number"
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](.+)" EXACT [ChEBI:]
synonym: "H2Te+" EXACT [NIST Chemistry WebBook:]
synonym: "dihydridotellurium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te(.+)" EXACT [IUPAC:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Te/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OENMIUZLVPTFAA-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:59403-97-3 "CAS Registry Number"
xref: Gmelin:396470 "Gmelin Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "dinitrogen(.1+)" EXACT [IUPAC:]
synonym: "(N2)(.+)" EXACT [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "N#[N+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCLMUTJUZGFVFC-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13966-04-6 "CAS Registry Number"
xref: Gmelin:151 "Gmelin Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "dioxidaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HOOH](.+)" EXACT [ChEBI:]
synonym: "HOOH+" EXACT [NIST Chemistry WebBook:]
synonym: "H2O2" RELATED FORMULA [ChEBI:]
synonym: "O[OH+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2/c1-2/h1-2H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLOMDXCKVWDSAC-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1244812 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:60593-56-8 "CAS Registry Number"
xref: Gmelin:1244811 "Gmelin Registry Number"
xref: Gmelin:873352 "Gmelin Registry Number"
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)(+)" EXACT [IUPAC:]
synonym: "O2(.+)" EXACT [IUPAC:]
synonym: "[O2](.+)" EXACT [ChEBI:]
synonym: "dioxygen(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "O=[O+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMHJKRGRIJONSV-UHFFFAOYAM" EXACT 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(.+)" EXACT [ChEBI:]
synonym: "P2(+)" EXACT [IUPAC:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "P#[P+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSQBFINVLXKPNU-UHFFFAOYAH" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "S2(.+)" EXACT [IUPAC:]
synonym: "disulfur(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S2](.+)" EXACT [ChEBI:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "S=[S+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUWMVWRPXKPVMW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:100454 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12597-02-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "helium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He(.+)" EXACT [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLNXTEZOQCZJBA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14234-48-1 "CAS Registry Number"
xref: Gmelin:15191 "Gmelin Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "OS" RELATED FORMULA [ChEBI:]
synonym: "O=[S+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/OS/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYYOEZLVUNBAAF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:667 "Gmelin Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "trihydridoaluminium(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlH3](.+)" EXACT [ChEBI:]
synonym: "alumaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Al+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.3H/q+1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGETZQQDAYQULB-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:81571 "Gmelin Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "[SbH3](.+)" EXACT [ChEBI:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb.3H/q+1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKJVZIKVABFTKK-UHFFFAOYAX" EXACT 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](.+)" EXACT [ChEBI:]
synonym: "arsaniumyl" RELATED [IUPAC:]
synonym: "trihydridoarsenic(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3+" EXACT [NIST Chemistry WebBook:]
synonym: "AsH3(.+)" EXACT [IUPAC:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
synonym: "[H][As+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3/h1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTKWZIUEGOOERX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:600 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:127323-69-7 "CAS Registry Number"
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](.+)" EXACT [ChEBI:]
synonym: "bismuthaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridobismuth(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3(.+)" EXACT [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.3H/q+1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHGODZVRWHQISU-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:430294 "Gmelin Registry Number"
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](.+)" EXACT [ChEBI:]
synonym: "boraniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoboron(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3(.+)" EXACT [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
synonym: "[H][B+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH3/h1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXFJCDMOWXLUFT-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:48887 "Gmelin Registry Number"
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)(.+)" EXACT [IUPAC:]
synonym: "NH3(+)" EXACT [NIST Chemistry WebBook:]
synonym: "H3N" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N/h1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXDYOSCCLBVICI-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:19496-55-0 "CAS Registry Number"
xref: Gmelin:80 "Gmelin Registry Number"
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](.+)" EXACT [ChEBI:]
synonym: "phosphaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH3(.+)" EXACT [IUPAC:]
synonym: "trihydridophosphorus(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH3+" EXACT [NIST Chemistry WebBook:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
synonym: "[H][P+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3P/h1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTXZMINRCDLQKG-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:289 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:97419-07-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Kr(.+)" EXACT [IUPAC:]
synonym: "Kr" RELATED FORMULA [ChEBI:]
synonym: "[Kr+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Kr/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRBLVWQHDVTIJD-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16915-28-9 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "xenon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xe(.+)" EXACT [IUPAC:]
synonym: "Xe" RELATED FORMULA [ChEBI:]
synonym: "[Xe+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Xe/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBOIVMQJBOLCJX-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:24203-25-6 "CAS Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "argon cation" EXACT [NIST Chemistry WebBook:]
synonym: "Ar" RELATED FORMULA [ChEBI:]
synonym: "[Ar+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ar/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJVBHCCEUWWHMI-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14791-69-6 "CAS Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "neon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "neon cation" EXACT [NIST Chemistry WebBook:]
synonym: "Ne" RELATED FORMULA [ChEBI:]
synonym: "[Ne+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ne/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LANGVOCUTJKVFC-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14782-23-1 "CAS Registry Number"
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(.+)" EXACT [IUPAC:]
synonym: "radon cation" EXACT [NIST Chemistry WebBook:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[Rn+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rn/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJFSYGYNJBXNPV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:22541-65-7 "CAS Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FH/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCZNJFDPFDGYDB-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12381-92-9 "CAS Registry Number"
is_a: CHEBI:36879
is_a: CHEBI:37140

[Term]
id: CHEBI:36881
name: organic radical cation
synonym: "organic radical cations" EXACT [ChEBI:]
synonym: "organic cation radical" EXACT [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(.+)" EXACT [IUPAC:]
synonym: "methaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CH4](.+)" EXACT [ChEBI:]
synonym: "CH4" RELATED FORMULA [ChEBI:]
synonym: "[H][C+]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4/h1H4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEMLYXWOPCFOLG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:48895 "Gmelin Registry Number"
xref: Beilstein:4122974 "Beilstein Registry Number"
is_a: CHEBI:36881

[Term]
id: CHEBI:29333
name: oxidocarbon(.1+)
def: "An organic radical cation that has formula CO." []
synonym: "[CO](.+)" EXACT [ChEBI:]
synonym: "oxidocarbon(.1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO(.+)" EXACT [IUPAC:]
synonym: "CO+" EXACT [NIST Chemistry WebBook:]
synonym: "CO" RELATED FORMULA [ChEBI:]
synonym: "[C]#[O+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CO/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOJPITGAFFYFJK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:422 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "CS(.+)" EXACT [IUPAC:]
synonym: "CS" RELATED FORMULA [ChEBI:]
synonym: "[C]#[S+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CS/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITHBHNXWPWSYRD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4124567 "Beilstein Registry Number"
xref: Gmelin:81636 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12351-95-0 "CAS Registry Number"
is_a: CHEBI:36881

[Term]
id: CHEBI:36915
name: inorganic cation
synonym: "inorganic cations" EXACT [ChEBI:]
is_a: CHEBI:36914
is_a: CHEBI:36916

[Term]
id: CHEBI:25697
name: organic cation
synonym: "organic cations" EXACT [ChEBI:]
is_a: CHEBI:25699
is_a: CHEBI:36916

[Term]
id: CHEBI:16366
name: anthocyanidin cation
alt_id: CHEBI:13837
alt_id: CHEBI:22572
alt_id: CHEBI:2751
def: "Aglycons of anthocyanin cations; they are oxygenated derivatives of flavylium (2-phenylchromenylium)." []
synonym: "anthocyanidin cations" EXACT [ChEBI:]
synonym: "anthocyanidins" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthocyanidin" RELATED [UniProt:]
synonym: "Anthocyanidin" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02003 "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" EXACT [ChEBI:]
synonym: "anthocyanins" EXACT IUPAC_NAME [IUPAC:]
relationship: has_functional_parent CHEBI:16366
is_a: CHEBI:24400

[Term]
id: CHEBI:38697
name: anthocyanin
def: "Plant pigments of the flavonoid class; they are glycosides that on hydrolysis yield coloured aglycons called anthocyanidins." []
relationship: has_functional_parent CHEBI:38695
relationship: has_part CHEBI:35218

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21O11/h23-26H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKWHWFONKJEUEF-WPNLFAQYDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3920159 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08647 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27843
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:3977
alt_id: CHEBI:31443
alt_id: CHEBI:23432
alt_id: CHEBI:14040
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H45O18/h37-39H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFVQFVIMSXBCOT-JIVVKIDBDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12646 "KEGG COMPOUND"
xref: KEGG COMPOUND:135558-26-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27843
is_a: CHEBI:26587
is_a: CHEBI:35218


[Term]
id: CHEBI:28426
name: cyanidin 3-O-beta-D-glucoside
alt_id: CHEBI:537494
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21O11/h23-26H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKWHWFONKJEUEF-OLBRABKSDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08604 "KEGG COMPOUND"
xref: KEGG COMPOUND:7084-24-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27843
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:28215
name: cyanidin 3,3',5-tri-O-glucoside
alt_id: CHEBI:23426
alt_id: CHEBI:3971
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H41O21/h37-38H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOEXTKFPTHFWDY-RTMQWETBDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:88110-66-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08629 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27843
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" EXACT [ChEBI:]
synonym: "Pelargonidin 3-O-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Pelargonidin-3-glucoside" EXACT [ChemIDplus:]
synonym: "Pelargonidin-3-glucopyranoside" EXACT [ChemIDplus:]
synonym: "3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride" EXACT [ChemIDplus:]
synonym: "Pelargonidin 3-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21O10/h23-25H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABVCUBUIXWJYSE-NLVAUCIXDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3919123 "Beilstein Registry Number"
xref: KEGG COMPOUND:18466-51-8 "CAS Registry Number"
xref: Beilstein:1672351 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12137 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25863
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" EXACT [IUPAC:]
synonym: "Cyanidin 3,5-di-O-glucoside" EXACT [KEGG COMPOUND:]
synonym: "3,5-bis(beta-D-glucopyranosyloxy)-3',4',7-trihydroxyflavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin 3,5-O-diglucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H31O16/h30-32H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDFLLVCQYHQOBU-UDQNXQMJDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1417221 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08639 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27843
is_a: CHEBI:35218
is_a: CHEBI:22798

[Term]
id: CHEBI:28064
name: cyanidin 3-O-rutinoside
alt_id: CHEBI:23430
alt_id: CHEBI:585203
alt_id: CHEBI:3975
def: "A rutinoside that has formula C27H31O15." []
synonym: "Cyanidin 3-rhamnoglucoside" EXACT [ChEBI:]
synonym: "Cyanidin 3-O-rhamnosylglucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H31O15/h28-31H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=USNPULRDBDVJAO-CJFNAIFSDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3891512 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08620 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27843
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H41O24/h43-47,49H/q+1/b8-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJBHNEIXNNZROX-GMRPQFNUDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12647 "KEGG COMPOUND"
xref: Beilstein:4647313 "Beilstein Registry Number"
is_a: CHEBI:35218
relationship: has_functional_parent CHEBI:25863

[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)" EXACT [ChEBI:]
synonym: "Monodemalonylsalvianin" 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 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC39H39O21/h40-44H/q+1/b8-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWGACSBPJIKSNP-QVWBGREPDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4645651 "Beilstein Registry Number"
xref: KEGG COMPOUND:168753-27-3 "CAS Registry Number"
xref: KEGG COMPOUND:C12641 "KEGG COMPOUND"
is_a: CHEBI:35218
relationship: has_functional_parent CHEBI:25863
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" EXACT [IUBMB:]
synonym: "Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H37O18/h38-41H/q+1/b8-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLLMLJXCGLXOIJ-HLGKSNIVDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:168753-26-2 "CAS Registry Number"
xref: KEGG COMPOUND:C12640 "KEGG COMPOUND"
xref: Beilstein:3873730 "Beilstein Registry Number"
is_a: CHEBI:35218
relationship: has_functional_parent CHEBI:25863
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H23O15/h25-29,32H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNFHDAUGLIPVPU-JEHPHSQEDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9375998 "Beilstein Registry Number"
xref: KEGG COMPOUND:C16301 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:28436
is_a: CHEBI:35218


[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" EXACT [KEGG COMPOUND:]
synonym: "Delphin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H31O17/h30-33H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCTGXGVGJYACEI-JCTYBTMUDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12857844 "PubMed citation"
xref: KEGG COMPOUND:C16312 "KEGG COMPOUND"
xref: Beilstein:3839910 "Beilstein Registry Number"
is_a: CHEBI:35218
relationship: has_functional_parent CHEBI:28436
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H33O20/h32-35,38H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHLZPXCREROAPG-HPVMCHSPDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16304 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:28436
is_a: CHEBI:35218


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H43O25/h39-41,44H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTWWJFYJOBVFTF-MLNOJPNRDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16303 "KEGG COMPOUND"
xref: Beilstein:8251360 "Beilstein Registry Number"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:28436
is_a: CHEBI:35218


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC33H41O22/h37-39H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDAVXGXZAIUFTB-ALSVHZHVDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5373533 "Beilstein Registry Number"
xref: CiteXplore:12857844 "PubMed citation"
xref: KEGG COMPOUND:C16314 "KEGG COMPOUND"
is_a: CHEBI:35218
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:28436

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H23O13/h25-28H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLZUBCUKXQFBKB-PTFWKGEKDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12642 "KEGG COMPOUND"
xref: KEGG COMPOUND:165070-68-8 "CAS Registry Number"
xref: Beilstein:4914695 "Beilstein Registry Number"
is_a: CHEBI:35218
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:25863

[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-O-(6-O-malonyl-beta-D-glucoside)" EXACT [KEGG COMPOUND:]
synonym: "Cyanidin-3-(6'-malonylglucoside)" EXACT [KEGG COMPOUND:]
synonym: "Cyanidin 3-O-(6'-O-malonylglucoside)" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H23O14/h25-29H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROQLTZUOXIQBDO-UYCJUKCXDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4914838 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12643 "KEGG COMPOUND"
xref: KEGG COMPOUND:171828-62-9 "CAS Registry Number"
is_a: CHEBI:35218
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:27843

[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" EXACT [KEGG COMPOUND:]
synonym: "Delphinidin 3-O-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21O12/h23-27H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XENHPQQLDPAYIJ-SJSAMFGGDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1695888 "Beilstein Registry Number"
xref: KEGG COMPOUND:50986-17-9 "CAS Registry Number"
xref: KEGG COMPOUND:C12138 "KEGG COMPOUND"
is_a: CHEBI:22798
is_a: CHEBI:35218
relationship: has_functional_parent CHEBI:28436

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O2/h16H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYLGOENUAIGTQA-FMDBHGRDCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1378417 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O5/h16-19H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDNIGMNXEKGFIP-UTKPBXAYCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08652 "KEGG COMPOUND"
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
relationship: has_part CHEBI:16366

[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" EXACT [ChemIDplus:]
synonym: "C15H11O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O5/h16-19H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVFMGWDSJLBXDZ-UTKPBXAYCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05904 "KEGG COMPOUND"
xref: LIPID MAPS:LMPK12010003 "LIPID MAPS instance"
xref: ChemIDplus:7690-51-9 "CAS Registry Number"
xref: Beilstein:1688614 "Beilstein Registry Number"
is_a: CHEBI:16366

[Term]
id: CHEBI:27843
name: cyanidin(1+)
alt_id: CHEBI:3970
alt_id: CHEBI:23425
alt_id: CHEBI:537497
def: "An anthocyanidin cation that has formula C15H11O6." []
synonym: "3,5,7,3',4'-Pentahydroxyflavylium" EXACT [ChemIDplus:]
synonym: "Cyanidin" EXACT [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium" EXACT [IUPAC:]
synonym: "2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopyrylium" EXACT [ChemIDplus:]
synonym: "3,3',4',5,7-pentahydroxyflavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanidin" EXACT [KEGG COMPOUND:]
synonym: "Cyanidine" EXACT [KEGG COMPOUND:]
synonym: "Cyanidol" EXACT [KEGG COMPOUND:]
synonym: "C15H11O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O6/h16-20H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEVZSMAEJFVWIL-MSBMSSOICP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13306-05-3 "CAS Registry Number"
xref: LIPID MAPS:LMPK12010002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05905 "KEGG COMPOUND"
xref: Beilstein:1690254 "Beilstein Registry Number"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H39O20/h34-37H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAHCBDLMLRVOBZ-GYBRUNLEDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:60029-67-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08612 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27843
is_a: CHEBI:27351

[Term]
id: CHEBI:28090
name: 6-hydroxycyanidin
alt_id: CHEBI:20723
alt_id: CHEBI:2188
relationship: has_functional_parent CHEBI:27843
is_a: CHEBI:16366

[Term]
id: CHEBI:28436
name: delphinidin
alt_id: CHEBI:23600
alt_id: CHEBI:4382
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H11O7/h16-21H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKHRCGUTYDNCLE-YGHPVFBPCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13270-61-6 "CAS Registry Number"
xref: Beilstein:1691007 "Beilstein Registry Number"
xref: ChEBI:LMPK12010001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05908 "KEGG COMPOUND"
is_a: CHEBI:16366

[Term]
id: CHEBI:22569
name: anthocyanidin glucoside
synonym: "anthocyanidin glucosides" EXACT [ChEBI:]
is_a: CHEBI:16366

[Term]
id: CHEBI:17178
name: anthocyanidin 3-glucoside 5-hydroxycinnamoylglucoside
alt_id: CHEBI:22567
alt_id: CHEBI:13838
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" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06361 "KEGG COMPOUND"

is_a: CHEBI:22569

[Term]
id: CHEBI:16307
name: anthocyanidin 3-O-beta-D-glucoside
alt_id: CHEBI:13840
alt_id: CHEBI:2754
alt_id: CHEBI:22571
def: "An anthocyanidin glucoside having the glucosyl residue at the 3-position attached via a beta-linkage." []
synonym: "Anthocyanidin-3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Anthocyanidin-3-O-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03940 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C15540 "KEGG COMPOUND"
is_a: CHEBI:22569

[Term]
id: CHEBI:48596
name: triphenylsulfonium
def: "A sulfonium compound that has formula C18H15S." []
synonym: "triphenylsulfonium(1+)" EXACT [ChEBI:]
synonym: "triphenylsulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[S+](c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLOQLWBIJZDHET-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1881698 "Beilstein Registry Number"
xref: Gmelin:262627 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMMIZNKPCLNGSS-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1427839 "Beilstein Registry Number"
is_a: CHEBI:25697
is_a: CHEBI:48599

[Term]
id: CHEBI:48633
name: piperidinium ion
synonym: "piperidinium ions" EXACT [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:26151

[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
is_a: CHEBI:35735
is_a: CHEBI:48633

[Term]
id: CHEBI:50334
name: pyridinium ion
synonym: "pyridinium ions" EXACT [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:26421

[Term]
id: CHEBI:32914
name: cetylpyridinium
alt_id: CHEBI:214108
def: "A pyridinium ion that has formula C21H38N." []
synonym: "1-hexadecylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hexadecylpyridinium" EXACT [ChemIDplus:]
synonym: "C21H38N" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC[n+]1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEUSVAOJNUQRTM-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1431415 "Beilstein Registry Number"
xref: ChemIDplus:7773-52-6 "CAS Registry Number"
xref: Gmelin:342398 "Gmelin Registry Number"
is_a: CHEBI:50334

[Term]
id: CHEBI:32915
name: cetylpyridinium chloride
def: "A pyridinium salt that has formula C21H38ClN." []
synonym: "hexadecylpyridinium chloride" EXACT [ChemIDplus:]
synonym: "1-cetylpyridinium chloride" EXACT [ChemIDplus:]
synonym: "1-hexadecylpyridinium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hexadecylpyridinium chloride" EXACT [ChemIDplus:]
synonym: "cetylpyridinium chloride anhydrous" EXACT [ChemIDplus:]
synonym: "N-cetylpyridinium chloride" EXACT [ChemIDplus:]
synonym: "1-palmitylpyridinium chloride" EXACT [ChemIDplus:]
synonym: "C21H38ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H38N.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMKDRGPMQRFJGP-QJFXSGAVCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-03-5 "CAS Registry Number"
xref: Beilstein:3578606 "Beilstein Registry Number"
xref: Gmelin:33016 "Gmelin Registry Number"
relationship: has_part CHEBI:32914
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H38N.Cl.H2O/h;1h;/qm;-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFCRBQADEGXVDL-ABKKXPOZCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6004-24-6 "CAS Registry Number"
xref: KEGG COMPOUND:6004-24-6 "CAS Registry Number"
xref: Gmelin:717786 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11307 "KEGG COMPOUND"
is_a: CHEBI:35505
relationship: has_part CHEBI:32915

[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" EXACT [IUPAC:]
synonym: "C17H21N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1cc[n+](CC)cc1)c1ccc(cc1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPZBIVKZLHGQNS-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4143090 "Beilstein Registry Number"
xref: Gmelin:1150306 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Daspei" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZWMLCVBIUHDKX-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:42457-53-4 "CAS Registry Number"
xref: Beilstein:4144847 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/fC7H9N2O/h10H/q+1/b8-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBKPUQTUERUYQE-UXSZDTNXDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6735-59-7 "CAS Registry Number"
xref: KEGG COMPOUND:6735-59-7 "CAS Registry Number"
xref: Beilstein:1526531 "Beilstein Registry Number"
xref: DrugBank:DB00733 "DrugBank"
xref: KEGG COMPOUND:C07400 "KEGG COMPOUND"
relationship: has_role CHEBI:38323
relationship: has_role CHEBI:50241
is_a: CHEBI:50334

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC7H9N2O.CH3O3S/h10H;/q+1;-1/b8-6+;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWZYJJGFUIAWNW-LSZLOKIGDI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05590 "KEGG DRUG"
xref: DrugBank:DB00733 "DrugBank"
xref: KEGG DRUG:154-97-2 "CAS Registry Number"
relationship: has_role CHEBI:50241
relationship: has_role CHEBI:38323
is_a: CHEBI:38188
relationship: has_part CHEBI:8354
is_a: CHEBI:38037

[Term]
id: CHEBI:52248
name: QPYMe2 fluorescent dye
synonym: "CN(C)c1n2ccc(cc2c2cc(cc[n+]12)-c1cc[n+](C)cc1)-c1cc[n+](C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWPVYSDTPFSNCR-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50334
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJWUQHBYOGZTTM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3908606 "Beilstein Registry Number"
is_a: CHEBI:32876
is_a: CHEBI:50334
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEJDJGWZQZQVEQ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50334
is_a: CHEBI:32876
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C18H23N2" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc(cc1)\\C=C\\c1cc[n+](C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCCVVPMYSGPISC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6094997 "Beilstein Registry Number"
is_a: CHEBI:32876
relationship: has_role CHEBI:51217
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" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-4-phenylpyridine" EXACT [KEGG COMPOUND:]
synonym: "Cyperquat" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-4-phenylpyridinium ion" EXACT [ChemIDplus:]
synonym: "1-methyl-4-phenylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMGYKKMPNATWHP-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:48134-75-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11310 "KEGG COMPOUND"
xref: Beilstein:1618932 "Beilstein Registry Number"
xref: ChemIDplus:48134-75-4 "CAS Registry Number"
xref: Gmelin:329608 "Gmelin Registry Number"
is_a: CHEBI:50334

[Term]
id: CHEBI:50343
name: diazonium ion
synonym: "diazonium ion" EXACT [ChEBI:]
synonym: "diazonium ions" 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" EXACT [ChEBI:]
synonym: "aryldiazonium ion" EXACT [SUBMITTER:]
synonym: "aromatic diazonium ions" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3-6H,1-2H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOXBCYIWIODTKI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:328707 "Gmelin Registry Number"
xref: Beilstein:1841931 "Beilstein Registry Number"
is_a: CHEBI:53507

[Term]
id: CHEBI:55364
name: ABA diazonium
def: "The diazonium cation corresponding to (p-aminophenyl)arsonic acid (arsanilic acid)." []
synonym: "4-arsonobenzenediazonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ABA diazonium cation" EXACT [ChEBI:]
synonym: "C6H6AsN2O3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)(=O)c1ccc(cc1)[N+]#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5AsN2O3/c8-9-6-3-1-5(2-4-6)7(10,11)12/h1-4H,(H-,10,11,12)/p+1/fC6H6AsN2O3/h10-11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSIBBCSPEXMNFQ-LGQIGCFBCT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2580007 "PubMed citation"
xref: Beilstein:3668569 "Beilstein Registry Number"
xref: CiteXplore:6454743 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1/fC10H16N/h11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHHVAGZRUROJKS-DTNKXAKLCA" EXACT 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(+)" EXACT [IUPAC:]
synonym: "[CH3](+)" EXACT [ChEBI:]
synonym: "trihydridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
synonym: "[H][C+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3/h1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUHDUIDUEUEQND-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14531-53-4 "CAS Registry Number"
xref: Beilstein:1839325 "Beilstein Registry Number"
xref: Gmelin:48893 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "nitridocarbon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanogen cation" EXACT [NIST Chemistry WebBook:]
synonym: "CN" RELATED FORMULA [ChEBI:]
synonym: "[C+]#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CN/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKCCODPFBDGPRJ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12539-57-0 "CAS Registry Number"
xref: Beilstein:4123672 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C28H22NO" RELATED FORMULA [ChEBI:]
synonym: "C(Oc1c(cc(-c2ccccc2)c3ccc[nH+]c13)-c4ccccc4)c5ccccc5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H22NO/h29H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBFCRECCLKGFGJ-HOFGGTFSCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:11044600 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "pyrrolidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10N" RELATED FORMULA [ChEBI:]
synonym: "C1CC[NH2+]C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1/fC4H10N/h5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWRDLPDLKQPQOW-FHRQOGIGCU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H21ClN3/h22H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJXAEXPPLWQRFR-CCEDUUJKCS" EXACT 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" EXACT [ChemIDplus:]
synonym: "1,1'-pentane-1,5-diylbis(1-methylpyrrolidinium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentolonium" EXACT [ChemIDplus:]
synonym: "pentolineum" EXACT [ChEBI:]
synonym: "C15H32N2" RELATED FORMULA [ChEBI:]
synonym: "C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSBSKEQEUFOSDD-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01090 "DrugBank"
xref: Beilstein:3905671 "Beilstein Registry Number"
xref: ChemIDplus:144-44-5 "CAS Registry Number"
relationship: has_part CHEBI:52145
is_a: CHEBI:25697

[Term]
id: CHEBI:9494
name: tetramethylrosamine
alt_id: CHEBI:561065
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUDZMIGAJMGETI-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11622 "KEGG COMPOUND"
is_a: CHEBI:25697

[Term]
id: CHEBI:52160
name: procaine(1+)
synonym: "[H+].CCN(CC)CCOC(=O)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H20N2O2.H/q;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFDFERRIHVXMIY-QZTPXPMDCX" EXACT 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" EXACT [ChEBI:]
synonym: "C20H20N3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFQNYSNCQZCISU-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3912711 "Beilstein Registry Number"
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)-2,3,6,7,8a,9-hexahydro-1H,5H-benzo[a]quinolizino[1,9-hi]phenoxazin-16-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxazin 750" EXACT [ChEBI:]
synonym: "OX750" EXACT [ChemIDplus:]
synonym: "Oxazine 750" EXACT [ChemIDplus:]
synonym: "C24H24N3O" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2[o+]c3c4CCCN5CCCc(cc3nc2c2ccccc12)c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIYKWVNUXJDNNK-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67556-77-8 "CAS Registry Number"
is_a: CHEBI:51914
relationship: has_role CHEBI:51217
is_a: CHEBI:25697

[Term]
id: CHEBI:52186
name: oxazine-1
def: "A phenoxazine that has formula C20H26N3O." []
synonym: "Oxazine 1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OELZFJUWWFRWLC-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:47367-75-9 "CAS Registry Number"
is_a: CHEBI:25697
is_a: CHEBI:25970
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52245
name: phenoxenium
def: "An organic cation that has formula C6H5O." []
synonym: "phenyloxidanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-oxocyclohexa-2,5-dienylium" EXACT [IUPAC:]
synonym: "6-oxocyclohexa-2,4-dienylium" EXACT [IUPAC:]
synonym: "C6H5O" RELATED FORMULA [ChEBI:]
synonym: "[O+]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H19O/c7-6-4-2-1-3-5-6/h1-5H,7H14/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSXQDITVHLJLAZ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: has_functional_parent CHEBI:15882

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXRQNPUGMFPJPI-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4044219 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPEBOQVOGKJLLV-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25697
is_a: CHEBI:38163

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C22H24N3O.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/f2C22H24N3O.O4S/q2m;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCIQONDPJKEQDP-FALBFDKLCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51337
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52728

[Term]
id: CHEBI:52837
name: quinolinium ion
synonym: "quinolinium ion" EXACT [ChEBI:]
synonym: "quinolinium ions" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVRUNVZRBXNONE-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26513
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCVRWZODRSBEQZ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32876
is_a: CHEBI:52837
relationship: has_role CHEBI:51217

[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+)" EXACT [ChEBI:]
synonym: "C25H25N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQCBCYUEDZNVBO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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+)" EXACT [ChEBI:]
synonym: "C19H17N2S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1Sc2ccccc2N1C)c1cc[n+](C)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRXJDLHDDHBJOJ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H17N2S.C7H7O3S/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACOJCCLIDPZYJC-GTCIDSHHCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:11376685 "Beilstein Registry Number"
xref: ChemIDplus:107091-89-4 "CAS Registry Number"
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
relationship: has_part CHEBI:52924

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C24H29N3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=CN(CCC[N+](C)(C)C)c2ccccc12)c1sc2ccccc2[n+]1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCTNMRNAMOIDHS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52837
is_a: CHEBI:52838
is_a: CHEBI:37960
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBSUOMZZTCYACA-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52838
relationship: has_role CHEBI:51217
is_a: CHEBI:52837

[Term]
id: CHEBI:52930
name: ToTo-3(4+)
def: "The tetracation of ToTo-3 dye." []
synonym: "ToTo-3 cation" EXACT [ChEBI:]
synonym: "ToTo-3 tetracation" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXZUKZCSVKLTKA-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:52838
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLOWWSOJELERQH-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52841
is_a: CHEBI:52837
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
is_a: CHEBI:35286

[Term]
id: CHEBI:52838
name: benzothiazolium ion
synonym: "benzothiazolium ion" EXACT [ChEBI:]
synonym: "benzothiazolium ions" EXACT [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" EXACT [ChEBI:]
synonym: "C23H23N2S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C([H])=C1Sc2ccccc2N1CC)C([H])=C([H])c1sc2ccccc2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYXWDSGGZAMYFZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7187-55-5 "CAS Registry Number"
is_a: CHEBI:37947
relationship: has_role CHEBI:51217
relationship: has_role CHEBI:35443
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGLWGLKNDHZFAP-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7187-55-5 "CAS Registry Number"
is_a: CHEBI:37947
relationship: has_role CHEBI:51217
is_a: CHEBI:37960
is_a: CHEBI:52838

[Term]
id: CHEBI:51895
name: C3-thiacarbocyanine
alt_id: CHEBI:228313
def: "A benzothiazole that has formula C21H21IN2S2." []
synonym: "C3-Thiacyanine Dye" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H21N2S2.I/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZBILKJHDPEENF-SVCXMFQCCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:37947
relationship: has_part CHEBI:52806

[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" EXACT [ChEBI:]
synonym: "C21H23N2S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C([H])c1ccc(cc1)N(C)C)=Cc1sc2ccccc2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRPYYACQUPIKLE-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32876
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "(E)-2-((2-((3-(dimethylamino)propyl)(propyl)amino)-1-phenylquinolin-4(1H)-ylidene)methyl)-3-methylbenzo[d]thiazol-3-ium" EXACT [ChEBI:]
synonym: "C32H37N4S" RELATED FORMULA [ChEBI:]
synonym: "CCCN(CCCN(C)C)C1=C/C(=C\\c2sc3ccccc3[n+]2C)c2ccccc2N1c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGNLCCVKSWNSDG-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:9883000 "Beilstein Registry Number"
xref: ChemIDplus:163795-75-3 "CAS Registry Number"
is_a: CHEBI:37960
is_a: CHEBI:32876
is_a: CHEBI:26513
relationship: has_role CHEBI:51121
is_a: CHEBI:52838

[Term]
id: CHEBI:52839
name: acridinium ion
synonym: "acridinium ions" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H19N3.H/q;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPKHZNPWBDQZCN-VOTAKNNWCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51803
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H15N3.H/q;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGHJYCKSBMCGRK-MUFXULPMCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3971129 "Beilstein Registry Number"
is_a: CHEBI:51803
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H18N3O2/h21H,18-19H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPFZFJUTVZNUOZ-DJHWGLMICD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51803
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H26N3O2/h25H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKQMNDVKTPYYKZ-CCJYQVJRCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51803
relationship: has_role CHEBI:51217
is_a: CHEBI:25384
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H31N2O5/h34,36H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWNKPXFFZSWCLF-LOQNGULPCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35692
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H37N2O5/h39,41H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTNVZBLKMGRFER-ZRLDGZOZCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:35692
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H39N2O5/h40,42H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=USDJZBOGKDODDO-YDVPPFQXCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:38164
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H31N2O2/h28H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZATJNJILYGVNCV-RXHVHSFDCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38163
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H35N2O2/h31H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YASIJCFIVBXZFO-HNOFJPQTCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38163
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUIWRUVXYIBBQY-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:25697

[Term]
id: CHEBI:52803
name: BoBo-3(4+)
def: "The cationic form of BoBo-3, a symmetrical cyanine dye." []
synonym: "2,2'-{propane-1,3-diylbis[(dimethylammonio)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: "1,1'-{propane-1,3-diylbis[(dimethylammonio)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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FITLPWMOYIANJO-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:25697

[Term]
id: CHEBI:52840
name: indolium ion
synonym: "indolinium ion" EXACT [ChEBI:]
synonym: "indolium ions" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUIDNHIQNRMZGS-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYFRKHUJZPDPDS-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37989
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHNWVIARBYOXLM-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLLQMAQKNZBSAI-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37989
relationship: has_role CHEBI:51217
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-(1,3-Dihydro-3,3-dimethyl-1-octadecyl-2H-indol-2-ylidene)-1-propenyl)-3,3-dimethyl-1-octadecyl-3H-indolium" EXACT [ChemIDplus:]
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: "3,3'-Dioctadecylindocarbocyanine" EXACT [ChemIDplus:]
synonym: "1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine" EXACT [ChemIDplus:]
synonym: "1,1'-Dotic" EXACT [ChemIDplus:]
synonym: "C59H97N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=[N+](CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C)C([H])=C1N(CCCCCCCCCCCCCCCCCC)c2ccccc2C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJRJBQGVWNVZSA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:40957-95-7 "CAS Registry Number"
is_a: CHEBI:37989
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZNXJAAOEKPPMN-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKWQNWOHLZAFPS-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21527-78-6 "CAS Registry Number"
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:52840

[Term]
id: CHEBI:52841
name: benzoxazolium ion
synonym: "benzoxazolium ion" EXACT [ChEBI:]
synonym: "benzoxazolium ions" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAGJCLDZLVQVPR-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT [ChemIDplus:]
synonym: "C21H21N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC([H])=C1Oc2ccccc2N1CC)c1oc2ccccc2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZUFSMBGWBLOCB-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:37069-75-3 "CAS Registry Number"
is_a: CHEBI:51548
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFMAIXBXQGUOBW-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51548
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVZNYHIJJRAIQL-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37987
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHRJOYDLBMLIFJ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3910949 "Beilstein Registry Number"
is_a: CHEBI:38163
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "C22H24N3O" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc2[o+]c3cc(N(C)CC)c(C)cc3nc2c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZOINMTWONVACX-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38163
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "C20H15N2O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2c(-c3ccccc3C(O)=O)c3ccc(N)cc3[o+]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H15N2O3/h23H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRBJCWVEWUZZLY-UQAUGMGTCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1400813 "Beilstein Registry Number"
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "C21H17N2O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)c1ccccc1-c1c2ccc(N)cc2oc2cc(=[NH2+])ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H17N2O3/h22H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCGVBHISQBBIQF-FPWNZSGDCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRIVWQJCHBUVLE-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:47724-48-1 "CAS Registry Number"
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H31N2O3/h31H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVAVMIODJQHEEH-GMOYXPIGCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25697
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "C30H27N2S2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C(C)C([H])=C1Sc2ccc3ccccc3c2N1CC)c1sc2ccc3ccccc3c2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDUZMYHPBLVJHK-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217
is_a: CHEBI:25697

[Term]
id: CHEBI:52926
name: thionine cation
def: "The cationic form of 3,7-diaminophenothiazine." []
synonym: "thionine(1+)" EXACT [ChEBI:]
synonym: "3,7-diaminophenothiazin-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10N3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2nc3ccc(N)cc3[s+]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBBMGBGDIPJEMI-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3551799 "Beilstein Registry Number"
is_a: CHEBI:26979
relationship: has_role CHEBI:51217
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+)" EXACT [ChEBI:]
synonym: "C25H22N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H22N3O3S/h29H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGFYOPKJXZSLRU-RXXYHRDRCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTZIQBGFCYJWKA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7994925 "PubMed citation"
xref: ChemIDplus:13146-93-5 "CAS Registry Number"
xref: Beilstein:3700797 "Beilstein Registry Number"
is_a: CHEBI:35689
is_a: CHEBI:25697

[Term]
id: CHEBI:53323
name: polycation
def: "A polymer carrying multiple positive charges." []
synonym: "polycations" EXACT [SUBMITTER:]
is_a: CHEBI:37997
is_a: CHEBI:25697

[Term]
id: CHEBI:36358
name: polyatomic ion
def: "An ion consisting of more than one atom." []
synonym: "polyatomic ions" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "radical ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "radical ions" EXACT [IUPAC:]
is_a: CHEBI:26519
is_a: CHEBI:24870

[Term]
id: CHEBI:36878
name: inorganic radical ion
synonym: "inorganic radical ions" EXACT [ChEBI:]
synonym: "inorganic ion radical" EXACT [ChEBI:]
is_a: CHEBI:36871
is_a: CHEBI:36875

[Term]
id: CHEBI:36880
name: organic radical ion
synonym: "organic radical ions" EXACT [ChEBI:]
synonym: "organic ion radical" EXACT [ChEBI:]
is_a: CHEBI:36872
is_a: CHEBI:25699
is_a: CHEBI:36875

[Term]
id: CHEBI:36914
name: inorganic ion
synonym: "inorganic ions" EXACT [ChEBI:]
is_a: CHEBI:24870
is_a: CHEBI:24835

[Term]
id: CHEBI:25699
name: organic ion
synonym: "organic ions" EXACT [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" EXACT [ChEBI:]
synonym: "radical" EXACT IUPAC_NAME [IUPAC:]
synonym: "freies Radikal" EXACT [ChEBI:]
synonym: "radicales libres" EXACT [ChEBI:]
synonym: "Radikal" EXACT [ChEBI:]
synonym: "radicals" EXACT [IUPAC:]
synonym: "radical libre" EXACT [ChEBI:]
synonym: "Radikale" EXACT [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:36871
name: inorganic radical
synonym: "inorganic radicals" EXACT [ChEBI:]
is_a: CHEBI:26519
is_a: CHEBI:24835

[Term]
id: CHEBI:16480
name: nitrosyl
alt_id: CHEBI:14657
alt_id: CHEBI:25546
alt_id: CHEBI:44452
alt_id: CHEBI:7583
def: "A reactive oxygen specy that has formula NO." []
synonym: "oxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen monoxide" EXACT [IUPAC:]
synonym: "Stickstoffmonoxid" EXACT [ChEBI:]
synonym: "monoxyde d'azote" EXACT [ChEBI:]
synonym: "oxido de nitrogeno(II)" EXACT [ChEBI:]
synonym: "nitrosyl" EXACT [IUPAC:]
synonym: "oxoazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxyde azotique" EXACT [ChEBI:]
synonym: "[NO]" EXACT [MolBase:]
synonym: "oxyde nitrique" EXACT [ChEBI:]
synonym: "(.)NO" EXACT [ChEBI:]
synonym: "Stickstoff(II)-oxid" EXACT [ChEBI:]
synonym: "oxido nitrico" EXACT [ChEBI:]
synonym: "nitrogen monooxide" EXACT [IUPAC:]
synonym: "NO(.)" EXACT [IUPAC:]
synonym: "monoxido de nitrogeno" EXACT [ChEBI:]
synonym: "(NO)(.)" EXACT [IUPAC:]
synonym: "nitric oxide" EXACT [UniProt:]
synonym: "NO" RELATED [KEGG COMPOUND:]
synonym: "Nitric oxide" EXACT [KEGG COMPOUND:]
synonym: "Nitrogen monoxide" EXACT [KEGG COMPOUND:]
synonym: "NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[N]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWUXSHHQAYIFBG-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:451 "Gmelin Registry Number"
xref: ChemIDplus:10102-43-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:10102-43-9 "CAS Registry Number"
xref: MolBase:943 "MolBase"
xref: MSDchem:NO "MSDchem"
xref: KEGG COMPOUND:C00533 "KEGG COMPOUND"
xref: KEGG COMPOUND:10102-43-9 "CAS Registry Number"
is_a: CHEBI:35196
is_a: CHEBI:36871
is_a: CHEBI:26523

[Term]
id: CHEBI:29191
name: hydroxyl
alt_id: CHEBI:24707
alt_id: CHEBI:29190
def: "A reactive oxygen specy that has formula HO." []
synonym: "(OH)(.)" EXACT [IUPAC:]
synonym: "hydroxyl" EXACT [IUPAC:]
synonym: "hydroxyl radical" EXACT [NIST Chemistry WebBook:]
synonym: "hydridooxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO(.)" EXACT [IUPAC:]
synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO" RELATED FORMULA [ChEBI:]
synonym: "[O][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUJKJAMUKRIRHC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3352-57-6 "CAS Registry Number"
xref: Gmelin:105 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:3352-57-6 "CAS Registry Number"
is_a: CHEBI:33693
is_a: CHEBI:36871
is_a: CHEBI:26523

[Term]
id: CHEBI:25935
name: hydroperoxyl
def: "A reactive oxygen specy that has formula HO2." []
synonym: "perhydroxyl radical" EXACT [ChemIDplus:]
synonym: "hydroperoxo" EXACT [NIST Chemistry WebBook:]
synonym: "(HO2)(.)" EXACT [ChEBI:]
synonym: "hydroperoxy radical" EXACT [NIST Chemistry WebBook:]
synonym: "dioxidanyl" RELATED [IUPAC:]
synonym: "HO2(.)" EXACT [IUPAC:]
synonym: "peroxyl radical" EXACT [ChemIDplus:]
synonym: "hydrogen dioxide" EXACT [IUPAC:]
synonym: "hydridodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroperoxyl" EXACT [IUPAC:]
synonym: "HO2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]O[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2/c1-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUUQCZGPVNCOIJ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:506 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:3170-83-0 "CAS Registry Number"
xref: ChemIDplus:3170-83-0 "CAS Registry Number"
is_a: CHEBI:26523
is_a: CHEBI:36871

[Term]
id: CHEBI:29408
name: hydroxidooxidosulfur(.)
def: "A sulfur oxoacid that has formula HO2S." []
synonym: "(hydroxythio)oxidanyl" EXACT [IUPAC:]
synonym: "hydroxidooxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSO(.)" EXACT [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[O]SO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2S/c1-3-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOUHZFSGSXMPIE-UHFFFAOYAR" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "(N3)(.)" EXACT [IUPAC:]
synonym: "trinitrogen(2N--N)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trinitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N3" RELATED FORMULA [ChEBI:]
synonym: "[N]=[N+]=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N3/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUAJIKVIRGATIW-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12596-60-0 "CAS Registry Number"
xref: Gmelin:770 "Gmelin Registry Number"
is_a: CHEBI:35108
is_a: CHEBI:36871

[Term]
id: CHEBI:29312
name: sulfanyl
def: "A sulfur hydride that has formula HS." []
synonym: "HS(.)" EXACT [IUPAC:]
synonym: "SH" EXACT [NIST Chemistry WebBook:]
synonym: "hydridosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercapto radical" EXACT [NIST Chemistry WebBook:]
synonym: "mercapto" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen monosulfide" RELATED [ChemIDplus:]
synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
synonym: "[S][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HS/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXQLVRUNWNTZOS-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:299 "Gmelin Registry Number"
xref: ChemIDplus:13940-21-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:13940-21-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "oxophosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoryl" EXACT [IUPAC:]
synonym: "PO(.)" EXACT [IUPAC:]
synonym: "oxidophosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OP" RELATED FORMULA [ChEBI:]
synonym: "O=[P]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/OP/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFGREXWGYUGZLY-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:416 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14452-66-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "PO2(.)" EXACT [IUPAC:]
synonym: "phosphorus dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2P" RELATED FORMULA [ChEBI:]
synonym: "O=[P]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2P/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJDZTJNITSFKRE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:71704 "Gmelin Registry Number"
xref: ChemIDplus:12164-97-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:12164-97-5 "CAS Registry Number"
xref: Gmelin:1065 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "nitrogen monosulfide" EXACT [IUPAC:]
synonym: "NS(.)" EXACT [IUPAC:]
synonym: "(NS)(.)" EXACT [IUPAC:]
synonym: "nitrogen sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "sulfidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "NS" RELATED FORMULA [ChEBI:]
synonym: "[N]=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NS/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXTCFDCJXWLNAP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12033-56-6 "CAS Registry Number"
xref: Gmelin:660 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "chlorine monoxide" EXACT [IUPAC:]
synonym: "chlorine monooxide" EXACT [IUPAC:]
synonym: "ClO(.)" EXACT [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
synonym: "[O]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHYCGSASNAIGLD-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:681 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14989-30-1 "CAS Registry Number"
xref: ChemIDplus:14989-30-1 "CAS Registry Number"
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)(.)" EXACT [ChEBI:]
synonym: "trioxido-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO3(.)" EXACT [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
synonym: "[O]Cl(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO3/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVWHTOUAJSGEKT-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1490 "Gmelin Registry Number"
xref: ChemIDplus:13932-10-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:13932-10-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "OF(.)" EXACT [IUPAC:]
synonym: "fluoridooxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxygen monofluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO" RELATED FORMULA [ChEBI:]
synonym: "[O]F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FO/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXOFAYKVTOLJTJ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12061-70-0 "CAS Registry Number"
xref: ChemIDplus:12061-70-0 "CAS Registry Number"
xref: Gmelin:535 "Gmelin Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "trioxidanyl" EXACT [IUPAC:]
synonym: "HOOO(.)" EXACT [IUPAC:]
synonym: "HO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO3/c1-3-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WURFKUQACINBSI-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:662585 "Gmelin Registry Number"
is_a: CHEBI:36871
relationship: has_functional_parent CHEBI:46736

[Term]
id: CHEBI:29875
name: bromidodioxygen(.)
def: "A bromine oxide that has formula BrO2." []
synonym: "bromidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine peroxide" EXACT [IUPAC:]
synonym: "(BrOO)(.)" EXACT [ChEBI:]
synonym: "bromidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine superoxide" EXACT [ChEBI:]
synonym: "BrOO" EXACT [NIST Chemistry WebBook:]
synonym: "BrOO(.)" EXACT [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "[O]OBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO2/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVPMRNSNYCGGLE-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:67177-47-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "BrO2(.)" EXACT [IUPAC:]
synonym: "(OBrO)(.)" EXACT [ChEBI:]
synonym: "dioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Br]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO2/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SISAYUDTHCIGLM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:130383 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:21255-83-4 "CAS Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "bromine tetraoxide" EXACT [IUPAC:]
synonym: "(BrO4)(.)" EXACT [ChEBI:]
synonym: "BrO4" RELATED FORMULA [ChEBI:]
synonym: "[O][Br](=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO4/c2-1(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZSVXWIAPGPGKH-UHFFFAOYAS" EXACT 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(.)" EXACT [IUPAC:]
synonym: "bromine trioxide" EXACT [IUPAC:]
synonym: "(BrO3)(.)" EXACT [ChEBI:]
synonym: "trioxidobromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
synonym: "[O]Br(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO3/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITCROISCRLZEJ-UHFFFAOYAC" EXACT 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(.)" EXACT [IUPAC:]
synonym: "oxidobromine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromine monooxide" EXACT [IUPAC:]
synonym: "bromine oxide" RELATED [ChemIDplus:]
synonym: "BrO" EXACT [ChEBI:]
synonym: "BrO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[O]Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMSOWMGJJIHFTQ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:1037 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:15656-19-6 "CAS Registry Number"
xref: ChemIDplus:15656-19-6 "CAS Registry Number"
is_a: CHEBI:37764
is_a: CHEBI:36871

[Term]
id: CHEBI:29902
name: iodidodioxygen(.)
def: "An iodine oxide that has formula IO2." []
synonym: "IOO" EXACT [NIST Chemistry WebBook:]
synonym: "(IOO)(.)" EXACT [ChEBI:]
synonym: "IOO(.)" EXACT [IUPAC:]
synonym: "iodine superoxide" EXACT [ChEBI:]
synonym: "iodidodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine peroxide" EXACT [ChEBI:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "[O]OI" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO2/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQLLAFPHJYQKKC-UHFFFAOYAQ" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "dioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2(.)" EXACT [IUPAC:]
synonym: "[IO2](.)" EXACT [ChEBI:]
synonym: "(OIO)(.)" EXACT [ChEBI:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "O=[I]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO2/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXDJHDMIIZKXSK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13494-92-3 "CAS Registry Number"
xref: Gmelin:404604 "Gmelin Registry Number"
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)(.)" EXACT [ChEBI:]
synonym: "iodine tetraoxide" EXACT [IUPAC:]
synonym: "tetraoxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO4(.)" EXACT [IUPAC:]
synonym: "IO4" RELATED FORMULA [ChEBI:]
synonym: "[O]I(=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO4/c2-1(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHFNRPRUYMCHCW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1317501 "Gmelin Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "(IO3)(.)" EXACT [ChEBI:]
synonym: "trioxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
synonym: "[O]I(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO3/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQULLWOPQYQVNC-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:404671 "Gmelin Registry Number"
is_a: CHEBI:37751
is_a: CHEBI:36871

[Term]
id: CHEBI:29896
name: oxidoiodine(.)
def: "An iodine oxide that has formula IO." []
synonym: "IO(.)" EXACT [IUPAC:]
synonym: "oxidoiodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine monoxide" EXACT [IUPAC:]
synonym: "iodine monooxide" EXACT [IUPAC:]
synonym: "iodosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine oxide" RELATED [NIST Chemistry WebBook:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "[O]I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFSVSXMRDKPOEW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14696-98-1 "CAS Registry Number"
xref: Gmelin:1170 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "(dioxido)hydroxidodioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSO4(.)" EXACT [IUPAC:]
synonym: "[SO2(OH)(OO)]2(.)" EXACT [IUPAC:]
synonym: "HO5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)O[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO5S/c1-5-6(2,3)4/h(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGJFBZYCMJBUEL-QEZKKOIZCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:82156 "Gmelin Registry Number"
is_a: CHEBI:36871
relationship: has_functional_parent CHEBI:29286
is_a: CHEBI:33402

[Term]
id: CHEBI:29410
name: (hydridosulfido)dioxygen(.)
def: "An inorganic radical that has formula HO2S." []
synonym: "HSOO(.)" EXACT [IUPAC:]
synonym: "(hydridosulfido)dioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]SO[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2S/c1-2-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWUAZNLOWMSNQX-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:1123425 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "hydridosulfidodioxygen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOOS(.)" EXACT [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2S/c1-2-3/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKTIJJLUDKRQCI-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:1123426 "Gmelin Registry Number"
is_a: CHEBI:36871

[Term]
id: CHEBI:30555
name: germyl
def: "A germanium hydride that has formula GeH3." []
synonym: "germyl radical" EXACT [NIST Chemistry WebBook:]
synonym: "germyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(GeH3)(.)" EXACT [ChEBI:]
synonym: "GeH3(.)" EXACT [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/GeH3/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHYHZFHCWGGCOP-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:586 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13765-45-2 "CAS Registry Number"
is_a: CHEBI:33587
is_a: CHEBI:36871

[Term]
id: CHEBI:30560
name: silyl
def: "A silicon hydride that has formula H3Si." []
synonym: "silyl radical" EXACT [NIST Chemistry WebBook:]
synonym: "SiH3(.)" EXACT [ChEBI:]
synonym: "(SiH3)(.)" EXACT [ChEBI:]
synonym: "trihydridosilicon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3Si/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLRJXMHANKMLTD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13765-44-1 "CAS Registry Number"
xref: Gmelin:265 "Gmelin Registry Number"
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: "(PbH3)(.)" EXACT [ChEBI:]
synonym: "trihydridolead(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PbH3(.)" EXACT [IUPAC:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pb.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPLOCYYVSMFUCR-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:814217 "Gmelin Registry Number"
is_a: CHEBI:37184
is_a: CHEBI:36871

[Term]
id: CHEBI:30559
name: stannyl
def: "A tin hydride that has formula H3Sn." []
synonym: "SnH3(.)" EXACT [IUPAC:]
synonym: "tin trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SnH3)(.)" EXACT [ChEBI:]
synonym: "trihydridotin(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannyl" EXACT [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFUJPKYTFSXASN-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:782 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "H2NO(.)" EXACT [IUPAC:]
synonym: "nitroxyl radical" EXACT [ChEBI:]
synonym: "aminooxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminoxyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2NO/c1-2/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLFIGGHWWPSIEG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7076676 "PubMed citation"
xref: Gmelin:475 "Gmelin Registry Number"
is_a: CHEBI:36871

[Term]
id: CHEBI:29330
name: nitrosodioxidanyl
def: "An inorganic radical that has formula NO3." []
synonym: "nitrosodioxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(dioxido)oxidonitrogen(.)" EXACT [IUPAC:]
synonym: "oxidoperoxidonitrogen(.)" EXACT [IUPAC:]
synonym: "ONOO(.)" EXACT [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O]ON=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO3/c2-1-4-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPGFERQQLIGTRR-UHFFFAOYAR" EXACT 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(.)" EXACT [IUPAC:]
synonym: "selenium monohydride" EXACT [NIST Chemistry WebBook:]
synonym: "selanyl" EXACT [IUPAC:]
synonym: "HSe" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Se][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HSe/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUGWMQXJZSOYNI-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13940-22-2 "CAS Registry Number"
xref: Gmelin:68437 "Gmelin Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "hydroxyazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[H][N]O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2NO/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMZRZHBDYRHGII-UHFFFAOYAL" EXACT 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(.)" EXACT [IUPAC:]
synonym: "(ClO4)(.)" EXACT [ChEBI:]
synonym: "tetraoxidochlorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO4" RELATED FORMULA [ChEBI:]
synonym: "[O]Cl(=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO4/c2-1(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXZQWBXGIHHEHG-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:239881 "Gmelin Registry Number"
is_a: CHEBI:36871
is_a: CHEBI:37750

[Term]
id: CHEBI:52357
name: chlorine dioxide
synonym: "dioxygen chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2(.)" EXACT [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(.)" EXACT [ChEBI:]
synonym: "(OClO)(.)" EXACT [ChEBI:]
synonym: "chlorine dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "dioxido-lambda(5)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO2](.)" EXACT [ChEBI:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Cl]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO2/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSVXSBDYLRYLIG-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10049-04-4 "CAS Registry Number"
xref: Gmelin:1265 "Gmelin Registry Number"
is_a: CHEBI:52357

[Term]
id: CHEBI:29414
name: chloridodioxygen(.)
def: "A chlorine dioxide that has formula ClO2." []
synonym: "chloroperoxyl" EXACT [NIST Chemistry WebBook:]
synonym: "ClOO" EXACT [NIST Chemistry WebBook:]
synonym: "chlorine peroxide" RELATED [NIST Chemistry WebBook:]
synonym: "ClOO(.)" EXACT [IUPAC:]
synonym: "chlorine superoxide" EXACT [ChEBI:]
synonym: "chloridodioxygen(O--O)(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(ClOO)(.)" EXACT [ChEBI:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "[O]OCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO2/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASCHNMXUWBEZDM-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:17376-09-9 "CAS Registry Number"
xref: Gmelin:130320 "Gmelin Registry Number"
is_a: CHEBI:52357

[Term]
id: CHEBI:36872
name: organic radical
synonym: "organic radicals" EXACT [ChEBI:]
is_a: CHEBI:26519

[Term]
id: CHEBI:29425
name: nitridosulfidocarbon(.)
def: "An organic radical that has formula CNS." []
synonym: "thiocyanato radical" EXACT [NIST Chemistry WebBook:]
synonym: "cyanosulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "SCN(.)" EXACT [IUPAC:]
synonym: "(SCN)(.)" EXACT [IUPAC:]
synonym: "nitridosulfidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
synonym: "[S]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CNS/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYAZXHASVIWIRJ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1847730 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:15941-77-2 "CAS Registry Number"
xref: Gmelin:25174 "Gmelin Registry Number"
is_a: CHEBI:36872
relationship: has_functional_parent CHEBI:29200

[Term]
id: CHEBI:29306
name: cyanyl
def: "An organic radical that has formula CN." []
synonym: "cyanogen" RELATED [NIST Chemistry WebBook:]
synonym: "CN(.)" EXACT [IUPAC:]
synonym: "nitridocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CN)(.)" EXACT [IUPAC:]
synonym: "cyano radical" EXACT [NIST Chemistry WebBook:]
synonym: "cyanyl" EXACT [IUPAC:]
synonym: "CN" RELATED FORMULA [ChEBI:]
synonym: "[C]#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CN/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEVCWSUVFOYBFI-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1697323 "Beilstein Registry Number"
xref: Gmelin:88 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2074-87-5 "CAS Registry Number"
is_a: CHEBI:36872
relationship: has_functional_parent CHEBI:18407

[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)(.)" EXACT [IUPAC:]
synonym: "SeCN(.)" EXACT [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
synonym: "[Se]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CNSe/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWZQELPAXJTGSD-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:217370 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:29778
is_a: CHEBI:36872

[Term]
id: CHEBI:29808
name: nitridooxidocarbon(.)
def: "An organic radical that has formula CNO." []
synonym: "NCO radical" EXACT [NIST Chemistry WebBook:]
synonym: "nitridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "isocyanato radical" EXACT [NIST Chemistry WebBook:]
synonym: "cyanato" RELATED [NIST Chemistry WebBook:]
synonym: "OCN(.)" EXACT [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
synonym: "[O]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CNO/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKKDKUMUWRTAIA-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1698449 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:22400-26-6 "CAS Registry Number"
xref: Beilstein:1901015 "Beilstein Registry Number"
xref: Gmelin:826 "Gmelin Registry Number"
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" EXACT [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(.)" EXACT [ChEBI:]
synonym: "D-cysteine radical" EXACT [ChEBI:]
synonym: "D-cysteine thiyl radical" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQXFQDOHKMTBDK-FIXCMCSDDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33546
relationship: is_enantiomer_of CHEBI:32736
is_a: CHEBI:32740
relationship: has_functional_parent CHEBI:16375

[Term]
id: CHEBI:32739
name: D-cysteinyl radical residue
synonym: "-D-Cys(.)-" EXACT [ChEBI:]
synonym: "D-cysteine thiyl radical residue" EXACT [ChEBI:]
synonym: "D-Cys radical" EXACT [ChEBI:]
synonym: "D-cysteine radical residue" EXACT [ChEBI:]
synonym: "D-Cys(.)" EXACT [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32741
relationship: is_enantiomer_of CHEBI:32737
relationship: is_substituent_group_from CHEBI:32738
relationship: has_functional_parent CHEBI:29951

[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" EXACT [ChEBI:]
synonym: "D-tryptophan(.)" EXACT [ChEBI:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1c[n]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMQXPTSGLUXAQK-LBZSZPPHDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33546
relationship: is_enantiomer_of CHEBI:32712
is_a: CHEBI:32730
relationship: is_conjugate_base_of CHEBI:32724
relationship: has_functional_parent CHEBI:16296

[Term]
id: CHEBI:32725
name: D-tryptophanyl radical residue
synonym: "D-tryptophan radical residue" EXACT [ChEBI:]
synonym: "-D-Trp(.)-" EXACT [ChEBI:]
synonym: "D-Trp(.)" EXACT [ChEBI:]
synonym: "D-Trp radical" EXACT [ChEBI:]
synonym: "C11H9N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32733
relationship: is_enantiomer_of CHEBI:32714
relationship: is_substituent_group_from CHEBI:32723
relationship: is_conjugate_base_of CHEBI:32726
relationship: has_functional_parent CHEBI:29955

[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" EXACT [ChEBI:]
synonym: "[(2R)-2-amino-2-carboxyethyl]sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-cysteine(.)" EXACT [ChEBI:]
synonym: "L-cysteine thiyl radical" EXACT [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[S])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQXFQDOHKMTBDK-SNQCPAJUDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4243259 "Beilstein Registry Number"
is_a: CHEBI:32740
is_a: CHEBI:33547
relationship: is_enantiomer_of CHEBI:32738
relationship: has_functional_parent CHEBI:17561

[Term]
id: CHEBI:32737
name: L-cysteinyl radical residue
synonym: "Cys(.)" EXACT [ChEBI:]
synonym: "L-cysteine thiyl radical residue" EXACT [ChEBI:]
synonym: "Cys radical" EXACT [ChEBI:]
synonym: "L-cysteine radical residue" EXACT [ChEBI:]
synonym: "-Cys(.)-" EXACT [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32741
relationship: is_enantiomer_of CHEBI:32739
relationship: is_substituent_group_from CHEBI:32736
relationship: has_functional_parent CHEBI:29950
is_a: CHEBI:33728

[Term]
id: CHEBI:32712
name: L-tryptophanyl radical
def: "A L-amino acid radical that has formula C11H11N2O2." []
synonym: "L-tryptophan(.)" EXACT [ChEBI:]
synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tryptophan radical" EXACT [ChEBI:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1c[n]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMQXPTSGLUXAQK-FKOBDKTLDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:6334208 "Beilstein Registry Number"
is_a: CHEBI:33547
relationship: is_enantiomer_of CHEBI:32723
is_a: CHEBI:32730
relationship: has_functional_parent CHEBI:16828
relationship: is_conjugate_base_of CHEBI:32713

[Term]
id: CHEBI:32714
name: L-tryptophanyl radical residue
synonym: "Trp radical" EXACT [ChEBI:]
synonym: "L-tryptophan radical residue" EXACT [ChEBI:]
synonym: "Trp(.)" EXACT [ChEBI:]
synonym: "-Trp(.)-" EXACT [ChEBI:]
synonym: "C11H9N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:32733
relationship: is_enantiomer_of CHEBI:32725
relationship: is_substituent_group_from CHEBI:32712
relationship: is_conjugate_base_of CHEBI:32715
relationship: has_functional_parent CHEBI:29954

[Term]
id: CHEBI:32721
name: glycyl radical
def: "An alpha-amino-acid radical that has formula C2H4NO2." []
synonym: "glycine radical" EXACT [ChEBI:]
synonym: "amino(carboxy)methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "gly(.)" EXACT [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
synonym: "N[CH]C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4NO2/c3-1-2(4)5/h1H,3H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXMZNKNJOBUNRO-JLSKMEETCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1903152 "Beilstein Registry Number"
is_a: CHEBI:33544
relationship: has_functional_parent CHEBI:15428

[Term]
id: CHEBI:32722
name: glycyl radical residue
synonym: "Gly(.)" EXACT [ChEBI:]
synonym: "glycine radical residue" EXACT [ChEBI:]
synonym: "-Gly(.)-" EXACT [ChEBI:]
synonym: "Gly radical" EXACT [ChEBI:]
synonym: "C2H2NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
relationship: is_substituent_group_from CHEBI:32721

[Term]
id: CHEBI:32730
name: tryptophanyl radical
def: "An alpha-amino-acid radical that has formula C11H11N2O2." []
synonym: "trp(.)" EXACT [ChEBI:]
synonym: "tryptophan radical" EXACT [ChEBI:]
synonym: "tryptophan(.)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMQXPTSGLUXAQK-YHMJCDSICT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33544
relationship: has_functional_parent CHEBI:27897
relationship: is_conjugate_base_of CHEBI:32729

[Term]
id: CHEBI:32733
name: tryptophanyl radical residue
synonym: "tryptophan radical residue" EXACT [ChEBI:]
synonym: "C11H9N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35417
relationship: is_substituent_group_from CHEBI:32730
relationship: is_conjugate_base_of CHEBI:32734
relationship: has_functional_parent CHEBI:32732

[Term]
id: CHEBI:32783
name: tyrosinyl radical
def: "An alpha-amino-acid radical that has formula C9H10NO3." []
synonym: "tyrosine radical" EXACT [ChEBI:]
synonym: "tyrosine(.)" EXACT [ChEBI:]
synonym: "tyrosinyl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSOLAQMZTBVZLA-XWKXFZRBCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2941069 "Beilstein Registry Number"
is_a: CHEBI:33544
relationship: has_functional_parent CHEBI:18186
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(.)" EXACT [ChEBI:]
synonym: "L-tyrosine radical" EXACT [ChEBI:]
synonym: "L-tyrosinyl" EXACT [ChEBI:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc([O])cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSOLAQMZTBVZLA-QAXLLPJCDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2941070 "Beilstein Registry Number"
is_a: CHEBI:32783
relationship: is_enantiomer_of CHEBI:32777
relationship: has_functional_parent CHEBI:17895
relationship: is_conjugate_base_of CHEBI:32763

[Term]
id: CHEBI:32766
name: L-tyrosinyl radical residue
synonym: "Tyr radical" EXACT [ChEBI:]
synonym: "-Tyr(.)-" EXACT [ChEBI:]
synonym: "Tyr(.)" EXACT [ChEBI:]
synonym: "L-tyrosine radical residue" EXACT [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33728
is_a: CHEBI:32791
relationship: is_enantiomer_of CHEBI:32781
relationship: is_substituent_group_from CHEBI:32759
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(.)" EXACT [ChEBI:]
synonym: "D-tyrosinyl" EXACT [ChEBI:]
synonym: "D-tyrosine radical" EXACT [ChEBI:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc([O])cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSOLAQMZTBVZLA-SQFIXDETDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32783
relationship: is_enantiomer_of CHEBI:32759
relationship: has_functional_parent CHEBI:28479
relationship: is_conjugate_base_of CHEBI:32776

[Term]
id: CHEBI:32781
name: D-tyrosinyl radical residue
synonym: "D-Tyr(.)" EXACT [ChEBI:]
synonym: "-D-Tyr(.)-" EXACT [ChEBI:]
synonym: "D-tyrosine radical residue" EXACT [ChEBI:]
synonym: "D-Tyr radical" EXACT [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32791
relationship: is_enantiomer_of CHEBI:32766
relationship: is_substituent_group_from CHEBI:32777
relationship: is_conjugate_base_of CHEBI:32782

[Term]
id: CHEBI:32791
name: tyrosinyl radical residue
synonym: "tyrosine radical residue" EXACT [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35417
relationship: is_substituent_group_from CHEBI:32783
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(.)" EXACT [ChEBI:]
synonym: "(2-amino-2-carboxyethyl)sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cys(.)" EXACT [ChEBI:]
synonym: "cysteine radical" EXACT [ChEBI:]
synonym: "cysteine thiyl radical" EXACT [ChEBI:]
synonym: "cystein-S-yl" RELATED [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
synonym: "NC(C[S])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6NO2S/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQXFQDOHKMTBDK-JSWHHWTPCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1857275 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15356
is_a: CHEBI:33544

[Term]
id: CHEBI:32741
name: cysteinyl radical residue
synonym: "cysteine radical residue" EXACT [ChEBI:]
synonym: "cysteine thiyl radical residue" EXACT [ChEBI:]
synonym: "C3H4NOS" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32740
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" EXACT [ChEBI:]
synonym: "nitroxyl radicals" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "TEMPO" EXACT [ChemIDplus:]
synonym: "1,1,5,5-tetramethylpentamethylene nitroxide" EXACT [NIST Chemistry WebBook:]
synonym: "(2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,6,6-tetramethylpiperidinooxy radical" EXACT [NIST Chemistry WebBook:]
synonym: "C9H18NO" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CCCC(C)(C)N1[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYTDEUPAUMOIOP-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2564-83-2 "CAS Registry Number"
xref: ChemIDplus:1422418 "Beilstein Registry Number"
xref: ChemIDplus:2564-83-2 "CAS Registry Number"
is_a: CHEBI:26151
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" EXACT [ChemIDplus:]
synonym: "2,2,6,6-tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCTFGDVLBOGMPH-NDKGDYFDCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4139900 "Beilstein Registry Number"
xref: Beilstein:3965107 "Beilstein Registry Number"
xref: ChemIDplus:15871-57-5 "CAS Registry Number"
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:44491
name: 4-(\{5-[(2-aminoethyl)amino]-2,4-dinitrophenyl\}amino)-2,2,6,6-tetramethylpiperidin-1-oxyl
is_a: CHEBI:48588
is_a: CHEBI:35716
is_a: CHEBI:39477

[Term]
id: CHEBI:53728
name: 2-[(2-\{[2-(\{3-[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-({3-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]phenyl}amino)ethyl]amino}-2-oxoethoxy)acetyl]amino}ethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipid hapten II" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC58H102N7O16P/h60-61H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPYGKLYFGRBLPV-RNFKXLITCT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7076676 "PubMed citation"
xref: CiteXplore:6281271 "PubMed citation"
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" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-O(.)" EXACT [IUPAC:]
synonym: "methyloxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "methoxy" RELATED [ChemIDplus:]
synonym: "methoxyl" EXACT [ChemIDplus:]
synonym: "methyloxy" EXACT [ChemIDplus:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
synonym: "C[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3O/c1-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRVDJDISBSALJP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2143-68-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:2143-68-2 "CAS Registry Number"
xref: Beilstein:1696895 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17790
is_a: CHEBI:36872

[Term]
id: CHEBI:29309
name: methyl
def: "An organic radical that has formula CH3." []
synonym: "(CH3)(.)" EXACT [ChEBI:]
synonym: "Methyl radical" EXACT [NIST Chemistry WebBook:]
synonym: "methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3(.)" EXACT [IUPAC:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
synonym: "[H][C]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCYWZMWISLQXQU-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1696831 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2229-07-4 "CAS Registry Number"
xref: Gmelin:57 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3O/c1-2-3/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FATAVLOOLIRUNA-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:4400-01-5 "CAS Registry Number"
xref: Gmelin:322850 "Gmelin Registry Number"
xref: Beilstein:2036152 "Beilstein Registry Number"
is_a: CHEBI:36872
relationship: has_functional_parent CHEBI:15343

[Term]
id: CHEBI:46887
name: acetyl
def: "An organic radical that has formula C2H3O." []
synonym: "acetyl radical" EXACT [ChemIDplus:]
synonym: "methyloxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3CO" EXACT [NIST Chemistry WebBook:]
synonym: "C2H3O" RELATED FORMULA [ChEBI:]
synonym: "C[C]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3O/c1-2-3/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUCNEACPLKLKNU-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3170-69-2 "CAS Registry Number"
xref: ChemIDplus:3170-69-2 "CAS Registry Number"
xref: Beilstein:1697938 "Beilstein Registry Number"
xref: Gmelin:786 "Gmelin Registry Number"
is_a: CHEBI:36872
relationship: has_functional_parent CHEBI:15343

[Term]
id: CHEBI:29327
name: oxomethyl
def: "An organic radical that has formula CHO." []
synonym: "HCO(.)" EXACT [IUPAC:]
synonym: "formyl radical" EXACT [NIST Chemistry WebBook:]
synonym: "hydridooxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxomethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO" RELATED FORMULA [ChEBI:]
synonym: "[H][C]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHO/c1-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFHIDWOYWUOIHU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2597-44-6 "CAS Registry Number"
xref: Beilstein:1697322 "Beilstein Registry Number"
xref: Gmelin:24824 "Gmelin Registry Number"
is_a: CHEBI:36872
relationship: has_functional_parent CHEBI:16842

[Term]
id: CHEBI:33099
name: (hydridonitrato)hydroxidocarbon(.)
def: "An organic radical that has formula CH2NO." []
synonym: "(hydridonitrato)hydroxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNCOH(.)" EXACT [IUPAC:]
synonym: "CH2NO" RELATED FORMULA [ChEBI:]
synonym: "O[C]=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKFDJZZADQONDE-IBIRENAJCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2232282 "Beilstein Registry Number"
is_a: CHEBI:36872

[Term]
id: CHEBI:48372
name: anilinyl
def: "An organic radical that has formula C6H6N." []
synonym: "anilinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylamino" RELATED [IUPAC:]
synonym: "benzenaminyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "anilino radical" EXACT [NIST Chemistry WebBook:]
synonym: "anilino" RELATED [IUPAC:]
synonym: "C6H6N" RELATED FORMULA [ChEBI:]
synonym: "[NH]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSMPSHPWCOOUJH-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1927175 "Beilstein Registry Number"
xref: Gmelin:82394 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2348-49-4 "CAS Registry Number"
xref: ChemIDplus:2348-49-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17296
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(.)" EXACT [IUPAC:]
synonym: "carbamoyl" EXACT [ChemIDplus:]
synonym: "carbamoyl radical" EXACT [ChemIDplus:]
synonym: "aminooxomethyl" EXACT [ChemIDplus:]
synonym: "CH2NO" RELATED FORMULA [ChEBI:]
synonym: "N[C]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2NO/c2-1-3/h(H2,2,3)/f/h2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKFDJZZADQONDE-RZDQGJFACC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2858-51-7 "CAS Registry Number"
xref: Beilstein:1901012 "Beilstein Registry Number"
xref: Gmelin:239484 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:16397
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7/c1-2-5-9-7-3-6-8(9)4-1/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGHNDJJPPOAIHK-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2237858 "Beilstein Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "C2H(.)" EXACT [IUPAC:]
synonym: "ethynyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethynyl radical" EXACT [NIST Chemistry WebBook:]
synonym: "C2H" RELATED FORMULA [ChEBI:]
synonym: "[C]#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H/c1-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEHVFKKSDRMODV-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1814004 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2122-48-7 "CAS Registry Number"
xref: Gmelin:48916 "Gmelin Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "trichloromethyl(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloromethyl" RELATED [NIST Chemistry WebBook:]
synonym: "trichloromethyl free radical" EXACT [ChemIDplus:]
synonym: "trichloromethyl radical" EXACT [NIST Chemistry WebBook:]
synonym: "CCl3" RELATED FORMULA [ChEBI:]
synonym: "Cl[C](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CCl3/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBZJXHCVGLJWFG-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3170-80-7 "CAS Registry Number"
xref: ChemIDplus:3170-80-7 "CAS Registry Number"
xref: Beilstein:1697502 "Beilstein Registry Number"
xref: Gmelin:1835 "Gmelin Registry Number"
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
synonym: "methylene" RELATED [NIST Chemistry WebBook:]
synonym: "carbene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridocarbon(2.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene radical" EXACT [ChemIDplus:]
synonym: "methanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2(2.)" EXACT [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:2465-56-7 "CAS Registry Number"
xref: Beilstein:1696832 "Beilstein Registry Number"
xref: ChemIDplus:2465-56-7 "CAS Registry Number"
xref: Gmelin:56 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
synonym: "[H][C][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/CH2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
is_a: CHEBI:29357

[Term]
id: CHEBI:51376
name: triplet methanediyl
def: "A methanediyl that has formula CH2." []
synonym: "triplet carbene" EXACT [ChEBI:]
synonym: "dihydridocarbon(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
synonym: "[H][C][H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/CH2/h1H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=HZVOZRGWRWCICA-UHFFFAOYAZ" 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'''" EXACT [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" EXACT [ChEBI:]
synonym: "NHC" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8N2/c1-6-3-4-7(2)5-6/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQVRXLRYFUEHNQ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:814508 "Gmelin Registry Number"
xref: Beilstein:5424330 "Beilstein Registry Number"
is_a: CHEBI:51377

[Term]
id: CHEBI:51379
name: imidazol-2-ylidene
def: "An imidazol-2-ylidene 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-2,4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATQYNBNTEXNNIK-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1560966 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "CCl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[C]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CCl2/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFBUKDPBVNJDEW-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1605-72-7 "CAS Registry Number"
xref: Beilstein:1616279 "Beilstein Registry Number"
xref: ChemIDplus:1605-72-7 "CAS Registry Number"
xref: Gmelin:200357 "Gmelin Registry Number"
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(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridocarbon(.) (doublet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH)(.)" EXACT [IUPAC:]
synonym: "CH(.)" EXACT [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
synonym: "[C][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYAY" 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)" EXACT [IUPAC:]
synonym: "hydridocarbon(3.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanetriyl" RELATED [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
synonym: "[CH]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=VRLIPUYDFBXWCH-UHFFFAOYAY" RELATED InChIKey [ChEBI:]
xref: Gmelin:24689 "Gmelin Registry Number"
xref: Beilstein:7801830 "Beilstein Registry Number"
is_a: CHEBI:51382

[Term]
id: CHEBI:36769
name: cyclopentadienyl
def: "An organic radical that has formula C5H5." []
synonym: "cyclopentadienyl radical" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPYIUKIBUJFXII-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:323080 "Gmelin Registry Number"
xref: Beilstein:2070324 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2143-53-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:30664
is_a: CHEBI:36872

[Term]
id: CHEBI:24835
name: inorganic molecular entity
def: "A molecular entity that contains no carbon." []
synonym: "anorganische Verbindungen" EXACT [ChEBI:]
synonym: "inorganics" EXACT [ChEBI:]
synonym: "inorganic compounds" EXACT [ChEBI:]
synonym: "inorganic entity" EXACT [ChEBI:]
synonym: "inorganic molecular entities" EXACT [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:24836
name: inorganic oxide
synonym: "inorganic oxides" EXACT [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" EXACT [ChEBI:]
synonym: "inorganic peroxide" EXACT [ChEBI:]
is_a: CHEBI:24836
is_a: CHEBI:25940

[Term]
id: CHEBI:16240
name: hydrogen peroxide
alt_id: CHEBI:295106
alt_id: CHEBI:24637
alt_id: CHEBI:13355
alt_id: CHEBI:5586
alt_id: CHEBI:44812
def: "An inorganic peroxide that has formula H2O2." []
synonym: "dihydrogen dioxide" EXACT [IUPAC:]
synonym: "dihydrogen(peroxide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOOH" EXACT [IUPAC:]
synonym: "dioxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen peroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(2)O(2)" EXACT [UniProt:]
synonym: "[OH(OH)]" EXACT [MolBase:]
synonym: "hydrogen peroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(hydridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O2" EXACT [UniProt:]
synonym: "Oxydol" EXACT [KEGG COMPOUND:]
synonym: "Hydrogen peroxide" EXACT [KEGG COMPOUND:]
synonym: "H2O2" EXACT [KEGG COMPOUND:]
synonym: "HYDROGEN PEROXIDE" EXACT [MSDchem:]
synonym: "H2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OO[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHAJPDPJQMAIIY-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7722-84-1 "CAS Registry Number"
xref: Beilstein:3587191 "Beilstein Registry Number"
xref: MolBase:932 "MolBase"
xref: Gmelin:509 "Gmelin Registry Number"
xref: ChemIDplus:7722-84-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00027 "KEGG COMPOUND"
xref: KEGG COMPOUND:7722-84-1 "CAS Registry Number"
xref: MSDchem:PEO "MSDchem"
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" EXACT [IUPAC:]
synonym: "chlorine oxide" RELATED [ChemIDplus:]
synonym: "dichlorine peroxide" EXACT [IUPAC:]
synonym: "dichlorine dioxide" RELATED [NIST Chemistry WebBook:]
synonym: "Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "ClOOCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2O2/c1-3-4-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAYPHUUCLRDEAZ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12292-23-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:12292-23-8 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "O2S2" RELATED FORMULA [ChEBI:]
synonym: "[S-]OO[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c3-1-2-4/h3-4H/p-2/fO2S2/h3-4h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBNJSZYFWVVQBO-DKSCACMMCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24837
is_a: CHEBI:48154

[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" EXACT [ChEBI:]
synonym: "technetium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2Tc" RELATED FORMULA [ChEBI:]
synonym: "O=[Tc]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.Tc" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVKJXWOUXWRRJT-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:12036-16-7 "CAS Registry Number"
xref: ChEBI:c0787 "UM-BBD compID"
xref: Gmelin:873611 "Gmelin Registry Number"
is_a: CHEBI:24836
is_a: CHEBI:26865

[Term]
id: CHEBI:35196
name: nitrogen oxide
synonym: "oxides of nitrogen" EXACT [ChEBI:]
synonym: "nitrogen oxides" EXACT [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" EXACT [ChemIDplus:]
synonym: "nitrogenium oxydulatum" EXACT [ChEBI:]
synonym: "Lachgas" EXACT [ChEBI:]
synonym: "NNO" EXACT [IUPAC:]
synonym: "protoxyde d'azote" EXACT [ChemIDplus:]
synonym: "oxidodinitrogen(N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "factitious air" EXACT [ChemIDplus:]
synonym: "nitrogen protoxide" EXACT [ChemIDplus:]
synonym: "dinitrogen oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Distickstoffmonoxid" EXACT [ChEBI:]
synonym: "diazyne 1-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Stickstoff(I)-oxid" EXACT [ChEBI:]
synonym: "gaz hilarant" EXACT [ChEBI:]
synonym: "oxyde nitreux" EXACT [ChEBI:]
synonym: "N2O" EXACT [IUPAC:]
synonym: "Dinitrogen monoxide" EXACT [KEGG COMPOUND:]
synonym: "Nitrous oxide" EXACT [KEGG COMPOUND:]
synonym: "Dinitrogen oxide" EXACT [KEGG COMPOUND:]
synonym: "nitrous oxide" EXACT [UniProt:]
synonym: "NITROUS OXIDE" EXACT [MSDchem:]
synonym: "N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O/c1-2-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQPLMRYTRLFLPF-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:2153410 "Gmelin Registry Number"
xref: Beilstein:8137358 "Beilstein Registry Number"
xref: ChemIDplus:10024-97-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:10024-97-2 "CAS Registry Number"
xref: KEGG COMPOUND:10024-97-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00887 "KEGG COMPOUND"
xref: UM-BBD:c0650 "UM-BBD compID"
xref: MSDchem:N2O "MSDchem"
is_a: CHEBI:35196
relationship: has_role CHEBI:38870

[Term]
id: CHEBI:29120
name: oxidonitrogen(1+)
def: "A nitrogen oxide that has formula NO." []
synonym: "Nitrosyl ion" EXACT [ChemIDplus:]
synonym: "Nitrogen oxide cation" EXACT [NIST Chemistry WebBook:]
synonym: "oxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NO](+)" EXACT [MolBase:]
synonym: "NO(+)" EXACT [IUPAC:]
synonym: "NO" RELATED FORMULA [ChEBI:]
synonym: "N#[O+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEJOCWOXCDWNID-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14452-93-8 "CAS Registry Number"
xref: MolBase:934 "MolBase"
xref: ChemIDplus:14452-93-8 "CAS Registry Number"
xref: Gmelin:456 "Gmelin Registry Number"
is_a: CHEBI:35196

[Term]
id: CHEBI:29803
name: dinitrogen tetraoxide
def: "A nitrogen oxide that has formula N2O4." []
synonym: "Distickstofftetroxid" EXACT [ChEBI:]
synonym: "[N(NO2)O2]" EXACT [MolBase:]
synonym: "bis(dioxidonitrogen)(N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2NNO2" EXACT [IUPAC:]
synonym: "dinitrogen tetroxide" EXACT [NIST Chemistry WebBook:]
synonym: "nitrogen tetroxide" EXACT [ChemIDplus:]
synonym: "N2O4" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O4/c3-1(4)2(5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFPZPJSADLPSON-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:2249 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10544-72-6 "CAS Registry Number"
xref: MolBase:940 "MolBase"
xref: ChemIDplus:10544-72-6 "CAS Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "nitryl" EXACT [IUPAC:]
synonym: "dioxidonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrosooxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NO2)(.)" EXACT [IUPAC:]
synonym: "ONO(.)" EXACT [IUPAC:]
synonym: "NITROGEN DIOXIDE" EXACT [MSDchem:]
synonym: "[NO2]" EXACT [MolBase:]
synonym: "nitrogen(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO2" EXACT [ChEBI:]
synonym: "nitrogen dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stickstoffdioxid" EXACT [NIST Chemistry WebBook:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "O=[N]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO2/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCXJVPUVTGWSNB-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MSDchem:2NO "MSDchem"
xref: ChemIDplus:10102-44-0 "CAS Registry Number"
xref: Gmelin:976 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10102-44-0 "CAS Registry Number"
xref: MolBase:939 "MolBase"
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)(.)" EXACT [IUPAC:]
synonym: "nitrogen trioxide" EXACT [NIST Chemistry WebBook:]
synonym: "nitrooxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2NO(.)" EXACT [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
synonym: "[O]N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO3/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPJKMVATUPSWOH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12033-49-7 "CAS Registry Number"
xref: Gmelin:1573 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O4/c3-1-5-6-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTVRPSBYSGATQQ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29799
name: dinitrogen trioxide
def: "A nitrogen oxide that has formula N2O3." []
synonym: "O2NNO" EXACT [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=NN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O3/c3-1-2(4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZDSILRDTDCIQT-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10544-73-7 "CAS Registry Number"
is_a: CHEBI:35196

[Term]
id: CHEBI:29802
name: dinitrogen pentaoxide
def: "A nitrogen oxide that has formula N2O5." []
synonym: "Salpetersaeureanhydrid" EXACT [ChEBI:]
synonym: "mu-oxido-bis(dioxidonitrogen)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dinitrogen pentaoxide" EXACT [IUPAC:]
synonym: "dinitrooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dinitrogen pentoxide" EXACT [NIST Chemistry WebBook:]
synonym: "O2NONO2" EXACT [IUPAC:]
synonym: "Distickstoffpentoxid" EXACT [ChEBI:]
synonym: "N2O5" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)ON(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O5/c3-1(4)7-2(5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWWCURLKEXEFQT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10102-03-1 "CAS Registry Number"
xref: Gmelin:2466 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10102-03-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "mu-oxidobis(oxidonitrogen)" EXACT [ChEBI:]
synonym: "ONONO" EXACT [IUPAC:]
synonym: "dinitrosooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2O3" RELATED FORMULA [ChEBI:]
synonym: "O=NON=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O3/c3-1-5-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEOYNUHKXVGWFU-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:122413-35-8 "CAS Registry Number"
is_a: CHEBI:35196

[Term]
id: CHEBI:29121
name: oxidonitrate(1-)
def: "A nitrogen oxide that has formula NO." []
synonym: "Nitric oxide anion" EXACT [NIST Chemistry WebBook:]
synonym: "oxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxonitrate(1-) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO(-)" EXACT [IUPAC:]
synonym: "oxonitrate(I) anion" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO" RELATED FORMULA [ChEBI:]
synonym: "[N-]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO/c1-2/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=FZRKAZHKEDOPNN-UHFFFAOYAY" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14967-78-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=NN=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O2/c3-1-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZLYZRGJCVQKKK-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1035 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "N2O3(2-)" EXACT [IUPAC:]
synonym: "N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]N([O-])N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2O3/c3-1-2(4)5/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDJGQNJPALSQEN-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35196

[Term]
id: CHEBI:29424
name: dioxidonitrogen(1+)
def: "A nitrogen oxide that has formula NO2." []
synonym: "NO2+" EXACT [NIST Chemistry WebBook:]
synonym: "dioxidonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(NO2)(+)" EXACT [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
synonym: "O=[N+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/NO2/c2-1-3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMBRFUXPXNIUCZ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14522-82-8 "CAS Registry Number"
is_a: CHEBI:35196

[Term]
id: CHEBI:33623
name: aluminium oxides
synonym: "oxides of aluminium" EXACT [ChEBI:]
synonym: "oxides of aluminum" EXACT [ChEBI:]
synonym: "aluminum oxides" EXACT [ChEBI:]
is_a: CHEBI:33620
is_a: CHEBI:24836

[Term]
id: CHEBI:30187
name: aluminium oxide
synonym: "Aluminiumoxid" EXACT [ChEBI:]
synonym: "aluminium(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tonerde" EXACT [ChEBI:]
synonym: "dialuminium trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum oxide" EXACT [ChemIDplus:]
synonym: "alumina" EXACT [NIST Chemistry WebBook:]
synonym: "Al2O3" EXACT [IUPAC:]
synonym: "Al2O3" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:1344-28-1 "CAS Registry Number"
xref: Gmelin:11099 "Gmelin Registry Number"
xref: ChemIDplus:1344-28-1 "CAS Registry Number"
is_a: CHEBI:33623

[Term]
id: CHEBI:30191
name: alpha-aluminium oxide
synonym: "Al2O3 (corundum type)" EXACT [IUPAC:]
synonym: "Korund" EXACT [ChemIDplus:]
synonym: "alpha-Aluminiumoxid" EXACT [ChEBI:]
synonym: "corundum" EXACT [ChemIDplus:]
synonym: "alpha-Al2O3" EXACT [ChEBI:]
synonym: "aluminium(III) oxide (corundum type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-alumina" EXACT [ChEBI:]
synonym: "Al2O3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1302-74-5 "CAS Registry Number"
xref: Gmelin:33897 "Gmelin Registry Number"
xref: Gmelin:81283 "Gmelin Registry Number"
is_a: CHEBI:30187

[Term]
id: CHEBI:30192
name: gamma-aluminium oxide
synonym: "gamma- Aluminiumoxid" EXACT [ChEBI:]
synonym: "gamma-Al2O3" EXACT [ChEBI:]
synonym: "gamma-alumina" EXACT [ChEBI:]
synonym: "Al2O3" RELATED FORMULA [ChEBI:]
xref: Gmelin:21086 "Gmelin Registry Number"
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: "oxidoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlO]" EXACT [IUPAC:]
synonym: "Aluminum monoxide" EXACT [NIST Chemistry WebBook:]
synonym: "aluminium monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlO" RELATED FORMULA [ChEBI:]
synonym: "O=[Al]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.O" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIRCTMFFNKZQPN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:349 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14457-64-8 "CAS Registry Number"
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-" EXACT [NIST Chemistry WebBook:]
synonym: "aluminum oxide anion" EXACT [NIST Chemistry WebBook:]
synonym: "AlO(-)" EXACT [IUPAC:]
synonym: "[AlO](-)" EXACT [ChEBI:]
synonym: "AlO" RELATED FORMULA [ChEBI:]
synonym: "[O-][Al]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.O/q;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFOAGJJIFDBIGW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12758-12-2 "CAS Registry Number"
xref: Gmelin:130138 "Gmelin Registry Number"
is_a: CHEBI:33623

[Term]
id: CHEBI:30129
name: oxidoaluminium(1+)
def: "An aluminium oxide that has formula AlO." []
synonym: "Aluminum oxide cation" EXACT [NIST Chemistry WebBook:]
synonym: "oxidoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlO(+)" EXACT [IUPAC:]
synonym: "[AlO](+)" EXACT [ChEBI:]
synonym: "AlO+" EXACT [NIST Chemistry WebBook:]
synonym: "AlO" RELATED FORMULA [ChEBI:]
synonym: "O=[Al+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.O/q+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AENDPCOLKHDBIA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:48943 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12588-30-6 "CAS Registry Number"
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)" EXACT [IUPAC:]
synonym: "aluminum oxide hydroxide" EXACT [NIST Chemistry WebBook:]
synonym: "aluminum hydroxide oxide" EXACT [NIST Chemistry WebBook:]
synonym: "OAlOH" EXACT [NIST Chemistry WebBook:]
synonym: "aluminum hydroxide oxide (Al(OH)O)" EXACT [ChemIDplus:]
synonym: "AlHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Al]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.H2O.O/h;1H2;/q+1;;/p-1/fAl.HO.O/h;1h;/qm;-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAHBNUUHRFUEAI-QMVDPMLTCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24623-77-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:24623-77-6 "CAS Registry Number"
xref: Gmelin:463741 "Gmelin Registry Number"
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)" EXACT [ChEBI:]
synonym: "diaspore" EXACT [ChEBI:]
synonym: "AlO(OH) (diaspore type)" EXACT [IUPAC:]
synonym: "Diaspore (Al(OH)O)" EXACT [ChemIDplus:]
synonym: "AlHO2" RELATED FORMULA [ChEBI:]
xref: Gmelin:6007 "Gmelin Registry Number"
xref: Gmelin:946542 "Gmelin Registry Number"
xref: ChemIDplus:14457-84-2 "CAS Registry Number"
is_a: CHEBI:30188

[Term]
id: CHEBI:30189
name: gamma-hydroxidooxidoaluminium
synonym: "Boehmite" EXACT [ChemIDplus:]
synonym: "gamma-AlO(OH)" EXACT [ChEBI:]
synonym: "Boehmite (Al(OH)O)" EXACT [ChemIDplus:]
synonym: "AlO(OH) (boehmite type)" EXACT [IUPAC:]
synonym: "hydroxidooxidoaluminium (boehmite type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlHO2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1318-23-6 "CAS Registry Number"
xref: Gmelin:368741 "Gmelin Registry Number"
is_a: CHEBI:30188

[Term]
id: CHEBI:35777
name: boron oxide
synonym: "oxides of boron" EXACT [ChEBI:]
synonym: "boron oxides" EXACT [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" EXACT [ChEBI:]
synonym: "Boric anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "Boric oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Boron oxide" EXACT [ChemIDplus:]
synonym: "diboron trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2O3" RELATED FORMULA [ChEBI:]
synonym: "O=BOB=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2O3/c3-1-5-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKWMSGQKBLHBQQ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:11108 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1303-86-2 "CAS Registry Number"
xref: ChemIDplus:1303-86-2 "CAS Registry Number"
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]" EXACT [IUPAC:]
synonym: "boron monooxide" EXACT [IUPAC:]
synonym: "BO" RELATED FORMULA [ChEBI:]
synonym: "[B]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BO/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOWNZPNSYMGTMD-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12505-77-0 "CAS Registry Number"
is_a: CHEBI:35777

[Term]
id: CHEBI:30161
name: oxidoboron(1+)
def: "A boron oxide that has formula BO." []
synonym: "BO+" EXACT [NIST Chemistry WebBook:]
synonym: "[BO](+)" EXACT [ChEBI:]
synonym: "BO(+)" EXACT [IUPAC:]
synonym: "oxidoboron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BO" RELATED FORMULA [ChEBI:]
synonym: "B#[O+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BO/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVSXTYPBDUJXGF-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35777

[Term]
id: CHEBI:33327
name: silicon oxide
synonym: "silicon oxides" EXACT [ChEBI:]
synonym: "oxides of silicon" EXACT [ChEBI:]
is_a: CHEBI:26677
is_a: CHEBI:24836

[Term]
id: CHEBI:30563
name: silicon dioxide
def: "A silicon oxide that has formula O2Si." []
synonym: "silica" EXACT [ChEBI:]
synonym: "SiO2" EXACT [IUPAC:]
synonym: "(SiO2)n" EXACT [ChEBI:]
synonym: "silicic anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "silicon dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kieselsaeureanhydrid" EXACT [ChEBI:]
synonym: "Siliziumdioxid" EXACT [ChEBI:]
synonym: "silicon(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiO2]" EXACT [MolBase:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
synonym: "O=[Si]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2Si/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYPSYNLAJGMNEJ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7631-86-9 "CAS Registry Number"
xref: ChemIDplus:7631-86-9 "CAS Registry Number"
xref: Gmelin:200274 "Gmelin Registry Number"
xref: MolBase:887 "MolBase"
is_a: CHEBI:33327

[Term]
id: CHEBI:46727
name: quartz
synonym: "Quarz" EXACT [ChEBI:]
synonym: "Quartz" EXACT [ChemIDplus:]
synonym: "Tiefquarz" EXACT [ChEBI:]
synonym: "alpha-quartz" EXACT [ChemIDplus:]
synonym: "silicon oxide" RELATED [NIST Chemistry WebBook:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:14808-60-7 "CAS Registry Number"
xref: ChemIDplus:14808-60-7 "CAS Registry Number"
is_a: CHEBI:46725
is_a: CHEBI:30563

[Term]
id: CHEBI:46728
name: chalcedony
synonym: "Chalcedon" EXACT [ChEBI:]
synonym: "Chalzedon" EXACT [ChEBI:]
synonym: "calcedoine" EXACT [ChEBI:]
synonym: "Chalcedony" EXACT [ChemIDplus:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:14639-89-5 "CAS Registry Number"
is_a: CHEBI:46725
is_a: CHEBI:30563

[Term]
id: CHEBI:46729
name: vitreous silica
synonym: "fused silica" EXACT [NIST Chemistry WebBook:]
synonym: "amorphous silica" EXACT [ChemIDplus:]
synonym: "silica glass" EXACT [NIST Chemistry WebBook:]
synonym: "O2Si" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:60676-86-0 "CAS Registry Number"
xref: ChemIDplus:60676-86-0 "CAS Registry Number"
is_a: CHEBI:30563

[Term]
id: CHEBI:50828
name: silicon dioxide nanoparticle
def: "A nanoparticle consisting of silicon dioxide." []
synonym: "silica nanoparticle" EXACT [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" EXACT [IUPAC:]
synonym: "silicon monooxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OSi" RELATED FORMULA [ChEBI:]
synonym: "[O+]#[Si-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/OSi/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIVNPJMFVYWSIS-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10097-28-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:10097-28-6 "CAS Registry Number"
xref: Gmelin:382 "Gmelin Registry Number"
is_a: CHEBI:33327

[Term]
id: CHEBI:30589
name: oxidosilicon(1+)
def: "A silicon oxide that has formula OSi." []
synonym: "SiO(+)" EXACT [IUPAC:]
synonym: "oxidosilicon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "OSi+" EXACT [NIST Chemistry WebBook:]
synonym: "[SiO](+)" EXACT [ChEBI:]
synonym: "OSi" RELATED FORMULA [ChEBI:]
synonym: "[O]#[Si+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/OSi/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWVRFXMLYJICKR-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:24801 "Gmelin Registry Number"
is_a: CHEBI:33327

[Term]
id: CHEBI:33501
name: uranium oxide
synonym: "uranium oxides" EXACT [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: "dioxidouranium(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "UO2(+)" EXACT [IUPAC:]
synonym: "[UO2](+)" EXACT [ChEBI:]
synonym: "uranyl(V) cation" EXACT [ChEBI:]
synonym: "uranyl(1+)" EXACT [ChEBI:]
synonym: "uranyl(1+) ion" EXACT [ChEBI:]
synonym: "dioxouranium(V)" EXACT [IUPAC:]
synonym: "O2U" RELATED FORMULA [ChEBI:]
synonym: "O=[U+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.U/q;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXQFOSFQUUEWOE-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1892 "Gmelin Registry Number"
is_a: CHEBI:33501

[Term]
id: CHEBI:43515
name: dioxouranium(2+)
alt_id: CHEBI:27215
alt_id: CHEBI:43511
def: "An uranium oxide that has formula O2U." []
synonym: "uranyl ion(2+)" EXACT [ChemIDplus:]
synonym: "dioxidouranium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranyl(VI) cation" EXACT [ChEBI:]
synonym: "dioxouranium(VI)" EXACT [IUPAC:]
synonym: "[UO2](2+)" EXACT [MolBase:]
synonym: "dioxidouranium(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxouranium(2+)" EXACT [IUPAC:]
synonym: "uranyl ion" EXACT [ChEBI:]
synonym: "uranyl(2+)" EXACT [ChEBI:]
synonym: "uranyl(2+) ion" EXACT [ChEBI:]
synonym: "UO2(2+)" EXACT [IUPAC:]
synonym: "URANYL (VI) ION" EXACT [MSDchem:]
synonym: "O2U" RELATED FORMULA [ChEBI:]
synonym: "O=[U++]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.U/q;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYICGPHECJFCBA-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1893 "Gmelin Registry Number"
xref: ChEBI:c0722 "UM-BBD compID"
xref: MolBase:1876 "MolBase"
xref: ChemIDplus:16637-16-4 "CAS Registry Number"
xref: MSDchem:IUM "MSDchem"
is_a: CHEBI:33501

[Term]
id: CHEBI:35174
name: vanadium oxide
synonym: "vanadium oxides" EXACT [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" EXACT [IUPAC:]
synonym: "[VO2]" EXACT [MolBase:]
synonym: "vanadium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2V" RELATED FORMULA [ChEBI:]
synonym: "O=[V]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.V" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRUMUEUJTSXQOI-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:873472 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12036-21-4 "CAS Registry Number"
xref: MolBase:1571 "MolBase"
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](+)" EXACT [ChEBI:]
synonym: "VO2(+)" EXACT [IUPAC:]
synonym: "O2V" RELATED FORMULA [ChEBI:]
synonym: "O=[V+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.V/q;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAZIGFGVBWJXOL-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1172 "Gmelin Registry Number"
is_a: CHEBI:35174

[Term]
id: CHEBI:30044
name: vanadium monoxide
def: "A vanadium oxide that has formula OV." []
synonym: "VO" EXACT [IUPAC:]
synonym: "vanadium(II) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium monooxide" EXACT [IUPAC:]
synonym: "OV" RELATED FORMULA [ChEBI:]
synonym: "O=[V]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O.V" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBYSTTGVDIFUAY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:532274 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12035-98-2 "CAS Registry Number"
is_a: CHEBI:35174

[Term]
id: CHEBI:30046
name: oxidovanadium(2+)
def: "A vanadium oxide that has formula OV." []
synonym: "oxovanadium(IV)" EXACT [IUPAC:]
synonym: "oxidovanadium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "VO(2+)" EXACT [IUPAC:]
synonym: "[VO](2+)" EXACT [ChEBI:]
synonym: "OV" RELATED FORMULA [ChEBI:]
synonym: "O=[V++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O.V/q;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHHDXUNFNAZUGB-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:647 "Gmelin Registry Number"
is_a: CHEBI:35174

[Term]
id: CHEBI:30045
name: divanadium pentaoxide
def: "A vanadium oxide that has formula O5V2." []
synonym: "V2O5" EXACT [IUPAC:]
synonym: "divanadium pentaoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium(V) oxide" EXACT [IUPAC:]
synonym: "O5V2" RELATED FORMULA [ChEBI:]
synonym: "O=[V](=O)O[V](=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5O.2V" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNTDGMZSJNCJKK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1314-62-1 "CAS Registry Number"
xref: Gmelin:82259 "Gmelin Registry Number"
is_a: CHEBI:35174

[Term]
id: CHEBI:37749
name: halogen oxide
synonym: "halogen oxides" EXACT [ChEBI:]
synonym: "halogen oxide" EXACT [ChEBI:]
is_a: CHEBI:24836

[Term]
id: CHEBI:37750
name: chlorine oxide
synonym: "chlorine oxides" EXACT [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(+)" EXACT [IUPAC:]
synonym: "[ClO2](+)" EXACT [ChEBI:]
synonym: "OClO+" EXACT [NIST Chemistry WebBook:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Cl+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO2/c2-1-3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVQYMEMTCMFUIN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:100601 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:25052-55-5 "CAS Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "ClO3(+)" EXACT [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Cl+](=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClO3/c2-1(3)4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZFDBCKHPKUNCG-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:100671 "Gmelin Registry Number"
is_a: CHEBI:37750

[Term]
id: CHEBI:30140
name: (dichlorine dioxide)(1+)
synonym: "O2Cl2(+)" EXACT [IUPAC:]
synonym: "Cl2O2(+)" EXACT [IUPAC:]
synonym: "[Cl2O2](+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2O4/c1-6-2(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRONPIZRZBBOBR-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37750

[Term]
id: CHEBI:52355
name: dichlorine dioxide
synonym: "O2Cl2" EXACT [IUPAC:]
synonym: "Cl2O2" EXACT [IUPAC:]
synonym: "Dichlordioxid" EXACT [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)" EXACT [NIST Chemistry WebBook:]
synonym: "ClOClO" EXACT [NIST Chemistry WebBook:]
synonym: "(chlorooxy)chlorane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "ClOCl=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2O2/c1-4-2-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFBJUMZWZDHTIF-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:105206-44-8 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "dichlorine heptoxide" EXACT [NIST Chemistry WebBook:]
synonym: "(perchloryloxy)chlorane trioxide" EXACT [NIST Chemistry WebBook:]
synonym: "Cl2O7" EXACT [IUPAC:]
synonym: "Dichlorheptaoxid" EXACT [ChEBI:]
synonym: "Cl2O7" RELATED FORMULA [ChEBI:]
synonym: "O=Cl(=O)(=O)OCl(=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2O7/c3-1(4,5)9-2(6,7)8" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCDFUIZLRPEIIH-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12015-53-1 "CAS Registry Number"
xref: ChemIDplus:12015-53-1 "CAS Registry Number"
is_a: CHEBI:37750

[Term]
id: CHEBI:37751
name: iodine oxide
synonym: "iodine oxides" EXACT [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(+)" EXACT [IUPAC:]
synonym: "[IO3](+)" EXACT [ChEBI:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
synonym: "O=[I+](=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO3/c2-1(3)4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZBVIRVYWXLEBR-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37751

[Term]
id: CHEBI:29914
name: diiodine pentaoxide
def: "An iodine oxide that has formula I2O5." []
synonym: "O2IOIO2" EXACT [ChEBI:]
synonym: "mu-oxido-bis(dioxidoiodine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iodine pentoxide" EXACT [ChemIDplus:]
synonym: "I2O5" RELATED FORMULA [ChemIDplus:]
synonym: "O=I(=O)OI(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/I2O5/c3-1(4)7-2(5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIZCJSDBWZTASZ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12029-98-0 "CAS Registry Number"
is_a: CHEBI:37751

[Term]
id: CHEBI:29903
name: dioxidoiodine(1+)
def: "An iodine oxide that has formula IO2." []
synonym: "IO2(+)" EXACT [IUPAC:]
synonym: "dioxidoiodine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IO2](+)" EXACT [ChEBI:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
synonym: "O=[I+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO2/c2-1-3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMCPNGBIBHWOGD-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:323178 "Gmelin Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "IO" RELATED FORMULA [ChEBI:]
synonym: "O=[I+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/IO/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULDSQGQGADPJLA-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:323013 "Gmelin Registry Number"
is_a: CHEBI:37751

[Term]
id: CHEBI:37752
name: fluorine oxide
synonym: "fluorine oxides" EXACT [ChEBI:]
is_a: CHEBI:37749

[Term]
id: CHEBI:30243
name: fluoridooxygen(1+)
def: "A fluorine oxide that has formula FO." []
synonym: "OF(+)" EXACT [IUPAC:]
synonym: "fluoridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO" RELATED FORMULA [ChEBI:]
synonym: "O=[F+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FO/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYDJPXZJMHGWTB-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:647205 "Gmelin Registry Number"
is_a: CHEBI:37752

[Term]
id: CHEBI:47866
name: dioxygen difluoride
def: "A fluorine oxide that has formula F2O2." []
synonym: "O2F2" EXACT [IUPAC:]
synonym: "bis(fluoridooxygen)(O--O)" EXACT IUPAC_NAME [IUPAC:]
synonym: "difluorodioxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluorine dioxide" EXACT [ChemIDplus:]
synonym: "dioxygen difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluoroperoxide" EXACT [NIST Chemistry WebBook:]
synonym: "FOOF" EXACT [NIST Chemistry WebBook:]
synonym: "F2O2" RELATED FORMULA [ChEBI:]
synonym: "FOOF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F2O2/c1-3-4-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=REAOZOPEJGPVCB-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7783-44-0 "CAS Registry Number"
xref: Gmelin:1570 "Gmelin Registry Number"
xref: ChemIDplus:7783-44-0 "CAS Registry Number"
is_a: CHEBI:37752

[Term]
id: CHEBI:37764
name: bromine oxide
synonym: "bromine oxides" EXACT [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](+)" EXACT [ChEBI:]
synonym: "oxidobromine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO(+)" EXACT [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
synonym: "O=[Br+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AONHAXGGZGXMAU-UHFFFAOYAA" EXACT 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(+)" EXACT [IUPAC:]
synonym: "[BrO2](+)" EXACT [ChEBI:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Br+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO2/c2-1-3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDMPCWSTIFORDG-UHFFFAOYAU" EXACT 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(+)" EXACT [IUPAC:]
synonym: "[BrO3](+)" EXACT [ChEBI:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Br+](=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrO3/c2-1(3)4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRSZNUPGQVVJAR-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37764

[Term]
id: CHEBI:46725
name: oxide mineral
synonym: "oxide minerals" EXACT [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:24836

[Term]
id: CHEBI:50817
name: iron oxide mineral
synonym: "iron oxide minerals" EXACT [ChEBI:]
is_a: CHEBI:50816
is_a: CHEBI:46725

[Term]
id: CHEBI:46726
name: magnetite
synonym: "ferumoxytol" EXACT [ChemIDplus:]
synonym: "magnetite" EXACT [ChEBI:]
synonym: "Magnetit" EXACT [ChEBI:]
synonym: "Magneteisen" EXACT [ChEBI:]
synonym: "Magneteisenstein" EXACT [ChEBI:]
synonym: "magnetita" EXACT [ChEBI:]
synonym: "Fe3O4" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1309-38-2 "CAS Registry Number"
xref: Gmelin:9726 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "oligist" EXACT [ChemIDplus:]
synonym: "hematite" EXACT [ChEBI:]
synonym: "Haematit" EXACT [ChEBI:]
synonym: "oligiste" EXACT [ChEBI:]
synonym: "hematita" EXACT [ChEBI:]
synonym: "blood stone" EXACT [ChemIDplus:]
synonym: "haematite" EXACT [ChEBI:]
synonym: "Fe2O3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1317-60-8 "CAS Registry Number"
is_a: CHEBI:50817
is_a: CHEBI:50819

[Term]
id: CHEBI:50824
name: hematite nanoparticle
synonym: "haematite nanoparticle" EXACT [ChEBI:]
synonym: "haematite nanoparticle" EXACT [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" EXACT [ChEBI:]
synonym: "tin oxides" EXACT [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" EXACT [ChemIDplus:]
synonym: "Tin Peroxide" EXACT [ChemIDplus:]
synonym: "White tin oxide" EXACT [ChemIDplus:]
synonym: "tin dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stannic dioxide" EXACT [ChemIDplus:]
synonym: "Cassiterite" EXACT [ChemIDplus:]
synonym: "tin(IV) oxide" RELATED [SUBMITTER:]
synonym: "Stannic oxide" EXACT [ChemIDplus:]
synonym: "Flowers of tin" EXACT [ChemIDplus:]
synonym: "Stannic anhydride" EXACT [ChemIDplus:]
synonym: "stannic oxide" EXACT [SUBMITTER:]
synonym: "O2Sn" RELATED FORMULA [ChEBI:]
synonym: "O=[Sn]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.Sn" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOLBLPGZBRYERU-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:9355 "Gmelin Registry Number"
xref: ChemIDplus:1317-45-9 "CAS Registry Number"
xref: ChemIDplus:18282-10-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:18282-10-5 "CAS Registry Number"
is_a: CHEBI:52990

[Term]
id: CHEBI:33242
name: inorganic hydride
synonym: "inorganic hydrides" EXACT [ChEBI:]
is_a: CHEBI:24835
is_a: CHEBI:33692

[Term]
id: CHEBI:36902
name: chalcogen hydride
synonym: "chalcogen hydride" EXACT [ChEBI:]
synonym: "chalcogen hydrides" EXACT [ChEBI:]
is_a: CHEBI:33242
is_a: CHEBI:33304

[Term]
id: CHEBI:33693
name: oxygen hydride
synonym: "hydrides of oxygen" EXACT [ChEBI:]
synonym: "oxygen hydride" EXACT [ChEBI:]
synonym: "oxygen hydrides" EXACT [ChEBI:]
is_a: CHEBI:36902

[Term]
id: CHEBI:16234
name: hydroxide
alt_id: CHEBI:44641
alt_id: CHEBI:13419
alt_id: CHEBI:5594
alt_id: CHEBI:13365
def: "An oxygen hydride that has formula HO." []
synonym: "OH(-)" EXACT [UniProt:]
synonym: "oxidanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridooxygenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OH(-)" EXACT [IUPAC:]
synonym: "HYDROXIDE ION" EXACT [MSDchem:]
synonym: "HO-" EXACT [KEGG COMPOUND:]
synonym: "OH-" EXACT [KEGG COMPOUND:]
synonym: "HO(-)" EXACT [UniProt:]
synonym: "HO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/p-1/fHO/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-GDBKARAACO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14280-30-9 "CAS Registry Number"
xref: ChemIDplus:14280-30-9 "CAS Registry Number"
xref: Gmelin:24714 "Gmelin Registry Number"
xref: MSDchem:OH "MSDchem"
xref: KEGG COMPOUND:C01328 "KEGG COMPOUND"
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](+)" EXACT [ChEBI:]
synonym: "hydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO(+)" EXACT [IUPAC:]
synonym: "hydroxyl cation" EXACT [NIST Chemistry WebBook:]
synonym: "hydroxylium" EXACT [IUPAC:]
synonym: "HO" RELATED FORMULA [ChEBI:]
synonym: "[O+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSCUNRCIQGLERU-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:107 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12259-29-9 "CAS Registry Number"
is_a: CHEBI:33693

[Term]
id: CHEBI:15377
name: water
alt_id: CHEBI:43228
alt_id: CHEBI:10743
alt_id: CHEBI:42857
alt_id: CHEBI:44819
alt_id: CHEBI:27313
alt_id: CHEBI:5585
alt_id: CHEBI:42043
alt_id: CHEBI:13352
alt_id: CHEBI:44292
alt_id: CHEBI:44701
def: "An inorganic hydroxy compound that has formula H2O." []
synonym: "aqua" EXACT [ChEBI:]
synonym: "hydrogen hydroxide" EXACT [ChEBI:]
synonym: "Wasser" EXACT [ChEBI:]
synonym: "water" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OH2]" EXACT [IUPAC:]
synonym: "oxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen oxide" EXACT [IUPAC:]
synonym: "dihydridooxygen" EXACT [IUPAC:]
synonym: "HOH" EXACT [ChEBI:]
synonym: "eau" EXACT [ChEBI:]
synonym: "agua" EXACT [ChEBI:]
synonym: "acqua" EXACT [ChEBI:]
synonym: "WATER" EXACT [MSDchem:]
synonym: "H2O" EXACT [KEGG COMPOUND:]
synonym: "Water" EXACT [KEGG COMPOUND:]
synonym: "H2O" EXACT [UniProt:]
synonym: "BOUND WATER" EXACT [MSDchem:]
synonym: "H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number"
xref: ChemIDplus:7732-18-5 "CAS Registry Number"
xref: Gmelin:117 "Gmelin Registry Number"
xref: MolBase:1 "MolBase"
xref: Beilstein:3587155 "Beilstein Registry Number"
xref: MSDchem:HOH "MSDchem"
xref: KEGG COMPOUND:7732-18-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00001 "KEGG COMPOUND"
xref: MSDchem:MTO "MSDchem"
is_a: CHEBI:33693
relationship: is_conjugate_acid_of CHEBI:16234
relationship: is_conjugate_base_of CHEBI:29412
is_a: CHEBI:37176
relationship: has_role CHEBI:48360
is_a: CHEBI:52625

[Term]
id: CHEBI:29375
name: diprotium oxide
def: "A water that has formula H2O." []
synonym: "((1)H2)water" EXACT [IUPAC:]
synonym: "diprotium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O" RELATED FORMULA [ChEBI:]
synonym: "[1H]O[1H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/i/hH2/f/i1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-ZPNZTUNVGW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7732-18-5 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "D2O" EXACT [IUPAC:]
synonym: "[OD2]" EXACT [MolBase:]
synonym: "dideuterium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "schweres Wasser" EXACT [ChEBI:]
synonym: "Deuteriumoxid" EXACT [ChEBI:]
synonym: "deuterium oxide" EXACT [ChemIDplus:]
synonym: "((2)H2)water" EXACT [IUPAC:]
synonym: "heavy water" EXACT [NIST Chemistry WebBook:]
synonym: "D2O" RELATED FORMULA [ChEBI:]
synonym: "[2H]O[2H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/i/hD2/f/i1D2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-RARWISOHGE" EXACT InChIKey [ChEBI:]
xref: MSDchem:DOD "MSDchem"
xref: ChemIDplus:7789-20-0 "CAS Registry Number"
xref: Gmelin:97 "Gmelin Registry Number"
xref: MolBase:1647 "MolBase"
xref: NIST Chemistry WebBook:7789-20-0 "CAS Registry Number"
is_a: CHEBI:15377

[Term]
id: CHEBI:29374
name: ditritium oxide
def: "A water that has formula O2T." []
synonym: "ueberscheweres Wasser" EXACT [ChEBI:]
synonym: "tritiated water" EXACT [ChemIDplus:]
synonym: "superheavy water" EXACT [ChEBI:]
synonym: "T2O" EXACT [IUPAC:]
synonym: "tritium oxide" EXACT [ChemIDplus:]
synonym: "((3)H2)water" EXACT [IUPAC:]
synonym: "ditritium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2T" RELATED FORMULA [ChEBI:]
synonym: "[3H]O[3H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/i/hT2/f/i1T2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-ZLUKMTCLGB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14940-65-9 "CAS Registry Number"
is_a: CHEBI:15377

[Term]
id: CHEBI:33806
name: deuterium hydrogen oxide
def: "A water that has formula DHO." []
synonym: "halbschweres Wasser" EXACT [ChEBI:]
synonym: "HDO" EXACT [ChEBI:]
synonym: "water-d1" EXACT [NIST Chemistry WebBook:]
synonym: "((2)H1)water" EXACT [IUPAC:]
synonym: "H(2)HO" EXACT [IUPAC:]
synonym: "[ODH]" EXACT [MolBase:]
synonym: "deuterium hydrogen oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "semiheavy water" EXACT [ChEBI:]
synonym: "DHO" RELATED FORMULA [ChEBI:]
synonym: "[H]O[2H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/i/hD/f/i1D" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-MBRDSWLJGG" EXACT InChIKey [ChEBI:]
xref: MolBase:1649 "MolBase"
xref: NIST Chemistry WebBook:14940-63-7 "CAS Registry Number"
xref: Gmelin:115 "Gmelin Registry Number"
is_a: CHEBI:15377

[Term]
id: CHEBI:33811
name: hydrogen tritium oxide
def: "A water that has formula HOT." []
synonym: "((3)H1)water" EXACT [IUPAC:]
synonym: "monotritiated water" EXACT [ChemIDplus:]
synonym: "H(3)HO" EXACT [IUPAC:]
synonym: "water-t" EXACT [NIST Chemistry WebBook:]
synonym: "water-t1" EXACT [ChEBI:]
synonym: "tritiated water (HTO)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/i/hT/f/i1T" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-ZOXDNJSNGH" EXACT InChIKey [ChEBI:]
xref: Gmelin:114 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13670-17-2 "CAS Registry Number"
xref: ChemIDplus:13670-17-2 "CAS Registry Number"
is_a: CHEBI:15377

[Term]
id: CHEBI:33813
name: ((18)O)water
def: "A water that has formula H2O." []
synonym: "H2(18)O" EXACT [IUPAC:]
synonym: "(18)OH2" EXACT [ChEBI:]
synonym: "heavy-oxygen water" EXACT [ChEBI:]
synonym: "((18)O)water" EXACT IUPAC_NAME [IUPAC:]
synonym: "water-(18)O" EXACT [NIST Chemistry WebBook:]
synonym: "H2O" RELATED FORMULA [ChEBI:]
synonym: "[H][18O][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-NJFSPNSNET" EXACT InChIKey [ChEBI:]
xref: Gmelin:130 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14314-42-2 "CAS Registry Number"
is_a: CHEBI:15377
relationship: has_part CHEBI:33815

[Term]
id: CHEBI:46629
name: oxo group
alt_id: CHEBI:29353
alt_id: CHEBI:44607
synonym: "=O" EXACT [IUPAC:]
synonym: "oxo" EXACT IUPAC_NAME [IUPAC:]
synonym: "OXO GROUP" EXACT [MSDchem:]
synonym: "O" RELATED FORMULA [ChEBI:]
xref: MSDchem:OXO "MSDchem"
relationship: is_substituent_group_from CHEBI:15377
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" EXACT [ChEBI:]
synonym: "oxo compounds" EXACT IUPAC_NAME [IUPAC:]
relationship: has_part CHEBI:46629
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
relationship: has_part CHEBI:23019
is_a: CHEBI:36963

[Term]
id: CHEBI:17478
name: aldehyde
alt_id: CHEBI:22291
alt_id: CHEBI:13432
alt_id: CHEBI:13806
alt_id: CHEBI:8750
alt_id: CHEBI:2554
alt_id: CHEBI:13805
alt_id: CHEBI:13753
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" EXACT [ChEBI:]
synonym: "aldehido" EXACT [ChEBI:]
synonym: "aldehidos" EXACT [ChEBI:]
synonym: "RC(=O)H" EXACT [IUPAC:]
synonym: "aldehydum" EXACT [ChEBI:]
synonym: "aldehydes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aldehyde" EXACT [KEGG COMPOUND:]
synonym: "aldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehyde" EXACT [UniProt:]
synonym: "CHOR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00071 "KEGG COMPOUND"
is_a: CHEBI:36586
relationship: has_part CHEBI:42485

[Term]
id: CHEBI:35746
name: fatty aldehyde
is_a: CHEBI:17478

[Term]
id: CHEBI:17935
name: octanal
alt_id: CHEBI:659
alt_id: CHEBI:11268
alt_id: CHEBI:25641
alt_id: CHEBI:120821
def: "A fatty aldehyde that has formula C8H16O." []
synonym: "caprylic aldehyde" EXACT [ChemIDplus:]
synonym: "Kaprylaldehyd" EXACT [ChEBI:]
synonym: "n-octanal" EXACT [ChemIDplus:]
synonym: "Oktylaldehyd" EXACT [ChEBI:]
synonym: "caprylaldehyde" EXACT [LIPID MAPS:]
synonym: "Octylaldehyd" EXACT [ChEBI:]
synonym: "n-octyl aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "octanoic aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "n-caprylaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "aldehyde C-8" EXACT [ChemIDplus:]
synonym: "octylaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Oktanal" EXACT [ChEBI:]
synonym: "octanaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Caprylaldehyd" EXACT [ChEBI:]
synonym: "n-octaldehyde" EXACT [ChemIDplus:]
synonym: "octanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octylal" EXACT [ChemIDplus:]
synonym: "C-8 aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "1-Octanal" EXACT [KEGG COMPOUND:]
synonym: "1-Caprylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "1-Octylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "1-Octaldehyde" EXACT [KEGG COMPOUND:]
synonym: "1-octanal" EXACT [UniProt:]
synonym: "octan-1-al" EXACT [ChEBI:]
synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUJGJRNETVAIRJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:124-13-0 "CAS Registry Number"
xref: Gmelin:101464 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA06000028 "LIPID MAPS instance"
xref: ChemIDplus:1744086 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01545 "KEGG COMPOUND"
xref: KEGG COMPOUND:124-13-0 "CAS Registry Number"
xref: UM-BBD:c0046 "UM-BBD compID"
xref: ChemIDplus:124-13-0 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1-pentadecanal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2765-11-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA06000083 "LIPID MAPS instance"
xref: Beilstein:1706171 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01948 "KEGG COMPOUND"
xref: KEGG COMPOUND:2765-11-9 "CAS Registry Number"
xref: ChemIDplus:2765-11-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AULXFJFWCQVVTN-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49188
relationship: has_functional_parent CHEBI:17302

[Term]
id: CHEBI:17600
name: hexadecanal
alt_id: CHEBI:19159
alt_id: CHEBI:14729
alt_id: CHEBI:5695
alt_id: CHEBI:24539
alt_id: CHEBI:14395
def: "A fatty aldehyde that has formula C16H32O." []
synonym: "hexadecanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-hexadecanal" EXACT [NIST Chemistry WebBook:]
synonym: "1-hexadecanal" EXACT [NIST Chemistry WebBook:]
synonym: "Palmitaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Hexadecanal" EXACT [KEGG COMPOUND:]
synonym: "16-Hexadecanal" EXACT [KEGG COMPOUND:]
synonym: "C16H32O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIOYUNMRJMEDGI-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1772756 "Beilstein Registry Number"
xref: Gmelin:722456 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA06000088 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:629-80-1 "CAS Registry Number"
xref: ChemIDplus:629-80-1 "CAS Registry Number"
xref: KEGG COMPOUND:629-80-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00517 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKBDVQVDRVGXKT-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17600
is_a: CHEBI:50413

[Term]
id: CHEBI:49188
name: 2-methyl-branched fatty aldehyde
synonym: "alpha-methyl fatty aldehydes" EXACT [ChEBI:]
synonym: "2-methyl-branched fatty aldehydes" EXACT [ChEBI:]
synonym: "2-methyl-branched fatty aldehyde" EXACT [ChEBI:]
synonym: "alpha-methyl fatty aldehyde" EXACT [ChEBI:]
synonym: "C3H5OR" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(C)[*]" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZJRIIWUSIGEAJ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2089300 "Beilstein Registry Number"
is_a: CHEBI:49188

[Term]
id: CHEBI:31457
name: decanal
def: "A fatty aldehyde that has formula C10H20O." []
synonym: "caprinaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "decanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Decanal" EXACT [KEGG COMPOUND:]
synonym: "n-decanal" EXACT [NIST Chemistry WebBook:]
synonym: "decanaldehyde" EXACT [ChemIDplus:]
synonym: "n-decaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "n-decyl aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "1-decyl aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Decanal" EXACT [KEGG COMPOUND:]
synonym: "capraldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSMVZQYAVGTKIV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-31-2 "CAS Registry Number"
xref: Gmelin:218612 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA06000052 "LIPID MAPS instance"
xref: KEGG COMPOUND:112-31-2 "CAS Registry Number"
xref: KEGG COMPOUND:C12307 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:112-31-2 "CAS Registry Number"
xref: ChemIDplus:1362530 "Beilstein Registry Number"
is_a: CHEBI:35746

[Term]
id: CHEBI:38124
name: dialdehyde
synonym: "dialdehydes" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGEMYUOFGVHXKV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:8391537 "Beilstein Registry Number"
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" EXACT [MSDchem:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGEMYUOFGVHXKV-OWOJBTEDBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1719541 "Beilstein Registry Number"
xref: ChemIDplus:2363-83-9 "CAS Registry Number"
xref: MSDchem:2FU "MSDchem"
is_a: CHEBI:38123

[Term]
id: CHEBI:38126
name: malealdehyde
def: "A but-2-enedial that has formula C4H4O2." []
synonym: "(Z)-2-butenedial" EXACT [ChemIDplus:]
synonym: "(2Z)-but-2-enedial" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C/C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1-" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGEMYUOFGVHXKV-UPHRSURJBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1719539 "Beilstein Registry Number"
xref: ChemIDplus:3675-13-6 "CAS Registry Number"
xref: Beilstein:1719540 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMCYXRFNNOPPPR-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042496 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06069 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102070003 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMCYXRFNNOPPPR-AXTSPUMRBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:550-45-8 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102070011 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09785 "KEGG COMPOUND"
xref: Beilstein:4377783 "Beilstein Registry Number"
xref: KEGG COMPOUND:550-45-8 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BORBLDJNKYHVJP-FXBDTBDDBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:5951-57-5 "CAS Registry Number"
xref: Beilstein:2207598 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09777 "KEGG COMPOUND"
is_a: CHEBI:38124

[Term]
id: CHEBI:3159
name: botrydial
alt_id: CHEBI:605665
def: "A cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJFIYVCSGNWVPJ-GKKOWQTJBB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0103640001 "LIPID MAPS instance"
xref: Beilstein:2058987 "Beilstein Registry Number"
xref: KEGG COMPOUND:54986-75-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09622 "KEGG COMPOUND"
xref: ChemIDplus:54986-75-3 "CAS Registry Number"
is_a: CHEBI:38124
relationship: has_role CHEBI:25442

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTRNKJQPSSVUEH-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11409944 "PubMed citation"
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" EXACT [SUBMITTER:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C(C)\\C=C\\C=C(/C)C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPJGVKZRXCHMCC-LNFQZQFXBU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15686550 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUAQRXARBNSQNL-AYMWACOXBO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15686550 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHCIKUXPWFLCFN-QHUUTLAPBT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12509521 "PubMed citation"
xref: Beilstein:1713035 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01070222 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXJSYJRWEUENRT-PSAUJTBTBK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12509521 "PubMed citation"
xref: Beilstein:1707063 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c1-9(6-4-8-11)5-2-3-7-10/h2-8H,1H3/b3-2+,6-4+,9-5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLZZDTVXNYNFKH-BNFXUGDEBD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15342640 "PubMed citation"
is_a: CHEBI:51688
is_a: CHEBI:38124
is_a: CHEBI:53183

[Term]
id: CHEBI:24779
name: imidazolylacetaldehyde
synonym: "imidazolylacetaldehydes" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Methylimidazoleacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc(CC=O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCQHUBANENYTLB-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05827 "KEGG COMPOUND"
xref: KEGG COMPOUND:19639-03-3 "CAS Registry Number"
is_a: CHEBI:24779

[Term]
id: CHEBI:27398
name: imidazole-4-acetaldehyde
alt_id: CHEBI:5874
alt_id: CHEBI:24775
def: "An imidazolylacetaldehyde that has formula C5H6N2O." []
synonym: "1H-imidazol-4-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-Imidazole-4-acetaldehyde" EXACT [ChemIDplus:]
synonym: "Imidazole acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Imidazole-4-acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=CCc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQSRGWNVEZRLDK-BRMMOCHJCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:645-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05130 "KEGG COMPOUND"
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:19888
alt_id: CHEBI:1385
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" EXACT [ChemIDplus:]
synonym: "HMPAL" EXACT [ChemIDplus:]
synonym: "(4-hydroxy-3-methoxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-3-methoxybenzeneacetaldehyde" EXACT [ChemIDplus:]
synonym: "3-Methoxy-4-hydroxyphenylacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOQGGGANVKPMNH-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5703-24-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:5703-24-2 "CAS Registry Number"
xref: Beilstein:1950767 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05581 "KEGG COMPOUND"
is_a: CHEBI:25973

[Term]
id: CHEBI:15621
name: (4-hydroxyphenyl)acetaldehyde
alt_id: CHEBI:20417
alt_id: CHEBI:1872
alt_id: CHEBI:10899
alt_id: CHEBI:12012
def: "A phenylacetaldehyde that has formula C8H8O2." []
synonym: "p-Hydroxyphenylacetaldehyde" EXACT [ChemIDplus:]
synonym: "(4-hydroxyphenyl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "pOH-Ph-CH2CHO" EXACT [ChemIDplus:]
synonym: "4-Hydroxyphenylacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-(4-Hydroxyphenyl)acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPRPPFIAVHPVJH-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7339-87-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03765 "KEGG COMPOUND"
is_a: CHEBI:25973

[Term]
id: CHEBI:16424
name: phenylacetaldehyde
alt_id: CHEBI:43163
alt_id: CHEBI:8084
alt_id: CHEBI:14778
alt_id: CHEBI:25972
def: "A phenylacetaldehyde that has formula C8H8O." []
synonym: "Hyacinthin" EXACT [ChemIDplus:]
synonym: "1-Oxo-2-phenylethane" EXACT [ChemIDplus:]
synonym: "phenylacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Phenylethanal" EXACT [ChemIDplus:]
synonym: "PHENYLACETALDEHYDE" EXACT [MSDchem:]
synonym: "alpha-Tolualdehyde" EXACT [KEGG COMPOUND:]
synonym: "Phenylacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "phenylacetaldehyde" EXACT [UniProt:]
synonym: "alpha-tolualdehyde" EXACT [ChEBI:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=CCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTUQWGWMVIHBKE-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:122-78-1 "CAS Registry Number"
xref: Beilstein:385791 "Beilstein Registry Number"
xref: MSDchem:HY1 "MSDchem"
xref: KEGG COMPOUND:122-78-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00601 "KEGG COMPOUND"
xref: ChEBI:c0210 "UM-BBD compID"
is_a: CHEBI:25973

[Term]
id: CHEBI:18057
name: vellosimine
alt_id: CHEBI:9942
alt_id: CHEBI:15305
def: "An aldehyde that has formula C19H20N2O." []
synonym: "sarpagan-17-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vellosimine" EXACT [KEGG COMPOUND:]
synonym: "vellosimine" EXACT [UniProt:]
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=1/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-GJKVQYCKBY" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11634 "KEGG COMPOUND"
xref: KEGG COMPOUND:6874-98-2 "CAS Registry Number"
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=1/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-GJKVQYCKBY" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11633 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "N'-ethylidene-N-methylformohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetaldehyde methylformylhydrazone" EXACT [KEGG COMPOUND:]
synonym: "acetaldehyde N-methyl-N-formylhydrazone" EXACT [ChemIDplus:]
synonym: "N'-ethylidene-N-methylformic hydrazide" EXACT [ChEBI:]
synonym: "C4H8N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=NN(C)C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMAGWKUTFZRWSB-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1922396 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08305 "KEGG COMPOUND"
xref: KEGG COMPOUND:16568-02-8 "CAS Registry Number"
xref: ChemIDplus:16568-02-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38535
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H22O2/c1-5-11(3,13-4)8-6-7-10(2)9-12/h9-10H,5-8H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMLIBBMPASIZBW-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030967 "Patent"
relationship: has_role CHEBI:48318
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
alt_id: CHEBI:458151
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKNNCBXEELDDCU-SUJAAXHWBY" EXACT InChIKey [ChEBI:]
xref: Patent:FR2872511 "Patent"
xref: Beilstein:9500651 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17854
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
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZXWJOQUYPNRPF-JUVJZELABS" EXACT InChIKey [ChEBI:]
xref: Patent:FR2872511 "Patent"
relationship: has_functional_parent CHEBI:48530
relationship: has_functional_parent CHEBI:48411
relationship: has_functional_parent CHEBI:48541
relationship: has_role CHEBI:48422

[Term]
id: CHEBI:48411
name: (1S,2S,3S)-3-methoxy-2-[(2E)-6-methylhept-2-en-2-yl]-4-oxocyclohexanecarbaldehyde
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVCJIYXUPZKLBY-ULVLTVHJBJ" EXACT InChIKey [ChEBI:]
xref: Patent:FR2872511 "Patent"
relationship: has_functional_parent CHEBI:17854
relationship: has_functional_parent CHEBI:48530
relationship: has_role CHEBI:48422

[Term]
id: CHEBI:48413
name: (2S,3S,4S)-4-acetyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanone
synonym: "2(S)-3(S)-4(S)-4-acetyl-3-(1,5-dimethyl-hex-1-enyl)-2-methoxycyclohexanone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPVUPRFPDITERC-XKOQRQEVBR" EXACT InChIKey [ChEBI:]
xref: Patent:FR2872511 "Patent"
relationship: has_functional_parent CHEBI:48530
relationship: has_role CHEBI:48422

[Term]
id: CHEBI:48412
name: (2S,3S,4S)-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]-4-(trifluoroacetyl)cyclohexanone
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUKXQNBCKOXHTO-HRYNPVEIBT" EXACT InChIKey [ChEBI:]
xref: Patent:FR2872511 "Patent"
relationship: has_functional_parent CHEBI:48530
relationship: has_role CHEBI:48422

[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" EXACT [Patent:]
synonym: "C16H28O3" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1[C@@H]([C@@H](CO)CCC1=O)C(\\C)=C\\CCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULMJZNJSRRRTLJ-ULVLTVHJBA" EXACT InChIKey [ChEBI:]
xref: Patent:FR2872511 "Patent"
relationship: has_functional_parent CHEBI:17854
is_a: CHEBI:26658
relationship: has_functional_parent CHEBI:48530
relationship: has_role CHEBI:48422

[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
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEAITYAVTPYWHR-HRYNPVEIBX" EXACT InChIKey [ChEBI:]
xref: Patent:FR2872511 "Patent"
relationship: has_role CHEBI:48422
relationship: has_functional_parent CHEBI:48530

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHFUWRDULSRXQB-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPLBAXHYNYHWIT-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "1H-benzimidazole-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1nc2ccccc2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQOSJWYZDQIMGM-BGGKNDAXCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3314-30-5 "CAS Registry Number"
xref: Beilstein:118915 "Beilstein Registry Number"
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" EXACT [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:28038
name: 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate
alt_id: CHEBI:19679
alt_id: CHEBI:1192
relationship: has_functional_parent CHEBI:38186
is_a: CHEBI:38187
is_a: CHEBI:38182
is_a: CHEBI:25340

[Term]
id: CHEBI:17310
name: pyridoxal
alt_id: CHEBI:8667
alt_id: CHEBI:14976
alt_id: CHEBI:45112
alt_id: CHEBI:269111
alt_id: CHEBI:26423
def: "A vitamin B6 that has formula C8H9NO3." []
synonym: "pyridoxaldehyde" EXACT [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" EXACT [MSDchem:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1c(CO)cnc(C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RADKZDMFGJYCBB-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:383768 "Beilstein Registry Number"
xref: Gmelin:218674 "Gmelin Registry Number"
xref: KEGG COMPOUND:66-72-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00250 "KEGG COMPOUND"
xref: MSDchem:PXL "MSDchem"
xref: ChemIDplus:66-72-8 "CAS Registry Number"
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:45145
alt_id: CHEBI:14977
alt_id: CHEBI:26424
alt_id: CHEBI:8668
alt_id: CHEBI:234571
def: "A vitamin B6 phosphate that has formula C8H10NO6P." []
synonym: "(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridoxal 5'-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "PYRIDOXAL-5'-PHOSPHATE" EXACT [MSDchem:]
synonym: "pyridoxal 5'-phosphate" EXACT [UniProt:]
synonym: "Pyridoxal phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxal 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxal 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C8H10NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGVDGCNFYWLIFO-BAINRFMOCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:465416 "Gmelin Registry Number"
xref: Beilstein:234749 "Beilstein Registry Number"
xref: COMe:MOL000108 "COMe"
xref: MSDchem:PLP "MSDchem"
xref: ChemIDplus:54-47-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00018 "KEGG COMPOUND"
xref: KEGG COMPOUND:54-47-7 "CAS Registry Number"
is_a: CHEBI:36970
relationship: has_functional_parent CHEBI:17310

[Term]
id: CHEBI:21896
name: N(6)-(pyridoxal phosphate)-L-lysine
is_a: CHEBI:25095
relationship: has_functional_parent CHEBI:18405

[Term]
id: CHEBI:34941
name: 5'-phosphopyridoxal-6-azobenzene-2,4-disulfonic acid
relationship: has_functional_parent CHEBI:18405
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
relationship: has_functional_parent CHEBI:18405

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNKXHPULSPWUAK-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06051 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C12H15N4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLTKXCQXTWMOIT-DLGLGFIGCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05856 "KEGG COMPOUND"
is_a: CHEBI:49104
is_a: CHEBI:26948

[Term]
id: CHEBI:51051
name: N-(3-acetamidopropyl)-4-aminobutanal
def: "An aldehyde that has formula C9H18N2O2." []
synonym: "10-oxo-5,9-diazaundecanal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYYITLJUFOHZTF-WXRBYKJCCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:7633229 "Beilstein Registry Number"
is_a: CHEBI:17478
is_a: CHEBI:29347


[Term]
id: CHEBI:7386
name: 4-acetamidobutanal
def: "An aldehyde that has formula C6H11NO2." []
synonym: "N4-Acetylaminobutanal" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-4-aminobutanal" EXACT [ChEBI:]
synonym: "4-(acetylamino)butanal" EXACT [ChEBI:]
synonym: "N-(4-oxobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCNC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDSLGZOYEPKPSJ-QDQILVOLCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1925525 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05936 "KEGG COMPOUND"
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:15743
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARJPPNFIEQKVBB-BRMMOCHJCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4364596 "Beilstein Registry Number"
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:17153
is_a: CHEBI:17478

[Term]
id: CHEBI:51358
name: aziridine aldehyde
def: "Aziridines containing an aldehyde group." []
synonym: "aziridine aldehydes" EXACT [ChEBI:]
synonym: "aziridinoaldehydes" EXACT [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" EXACT [ChEBI:]
synonym: "alpha,beta-aziridinoaldehydes" EXACT [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" EXACT [IUPAC:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C1CN1C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO/c1-5(2)7-3-6(7)4-8/h4-6H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHDNNKQDLVQQLJ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1446349 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "[H]C(=O)\\C([*])=C(/[*])[*]" EXACT 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=1/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-KICRZJJPBU" RELATED InChIKey [ChEBI:]
xref: Beilstein:2053284 "Beilstein Registry Number"
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" EXACT [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=1/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-KICRZJJPBU" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13455 "KEGG COMPOUND"
xref: Beilstein:2506041 "Beilstein Registry Number"
is_a: CHEBI:22144
relationship: is_enantiomer_of CHEBI:49187

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIKWDZWVHUIUAM-GJJOHELOBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2506039 "Beilstein Registry Number"
is_a: CHEBI:22144
relationship: is_enantiomer_of CHEBI:31157

[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" EXACT [ChemIDplus:]
synonym: "farnesal" EXACT [ChemIDplus:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C=C(C)CCC=C(C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHRUHBBTQZKMEX-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:1784234 "Gmelin Registry Number"
xref: ChemIDplus:19317-11-4 "CAS Registry Number"
xref: Beilstein:1723427 "Beilstein Registry Number"
is_a: CHEBI:36757
is_a: CHEBI:51688

[Term]
id: CHEBI:15894
name: (2-trans,6-trans)-farnesal
alt_id: CHEBI:19787
alt_id: CHEBI:1285
alt_id: CHEBI:11486
def: "A farnesal that has formula C15H24O." []
synonym: "trans-farnesal" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienal" EXACT [NIST Chemistry WebBook:]
synonym: "(E,E)-3,7,11-trimethyl-2,6,10-dodecatrienal" EXACT [ChemIDplus:]
synonym: "trans,trans-2,6-farnesal" EXACT [NIST Chemistry WebBook:]
synonym: "E,E-farnesal" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6E)-farnesal" EXACT [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" EXACT [IUPAC:]
synonym: "2-trans,6-trans-Farnesal" EXACT [KEGG COMPOUND:]
synonym: "2-trans,6-trans-farnesal" EXACT [UniProt:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHRUHBBTQZKMEX-YFVJMOTDBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723428 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:502-67-0 "CAS Registry Number"
xref: ChemIDplus:502-67-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03461 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHRUHBBTQZKMEX-PVMFERMNBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907073 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cucumber aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6Z)-nona-2,6-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "violet leaf aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Nona-2,6-dienal" EXACT [KEGG COMPOUND:]
synonym: "trans-2,cis-6-nonadienal" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6Z)-2,6-nonadienal" EXACT [NIST Chemistry WebBook:]
synonym: "2,6-Nonadienal, (2E,6Z)-" EXACT [KEGG COMPOUND:]
synonym: "C9H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\CC\\C=C/CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZYHMHHBBBSGHB-ODYTWBPABQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08499 "KEGG COMPOUND"
xref: KEGG COMPOUND:557-48-2 "CAS Registry Number"
xref: Beilstein:1720979 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:557-48-2 "CAS Registry Number"
xref: ChemIDplus:557-48-2 "CAS Registry Number"
xref: ChemIDplus:1720980 "Beilstein Registry Number"
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:18813
alt_id: CHEBI:11080
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" EXACT [KEGG COMPOUND:]
synonym: "cis-2-Methyl-5-isopropylhexa-2,5-dienal" EXACT [KEGG COMPOUND:]
synonym: "(Z)-2-methyl-5-isopropylhexa-2,5-dienal" EXACT [UniProt:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=C)C\\C=C(\\C)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDMDLRXLBMMBSU-UITAMQMPBO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102020001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04435 "KEGG COMPOUND"
xref: KEGG COMPOUND:112164-19-9 "CAS Registry Number"
xref: ChEBI:c0680 "UM-BBD compID"
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: "A retinal that has formula C20H28O." []
synonym: "3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT IUPAC_NAME [IUPAC:]
synonym: "retinal" EXACT [UniProt:]
synonym: "C20H28O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26534
is_a: CHEBI:51688

[Term]
id: CHEBI:17898
name: all-trans-retinal
alt_id: CHEBI:8814
alt_id: CHEBI:22348
alt_id: CHEBI:12776
alt_id: CHEBI:227941
def: "A retinal that has formula C20H28O." []
synonym: "all-trans-retinaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "retinaldehyde" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Retinal" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Retinene" EXACT [KEGG COMPOUND:]
synonym: "Vitamin A aldehyde" EXACT [KEGG COMPOUND:]
synonym: "Retinene" EXACT [KEGG COMPOUND:]
synonym: "all-trans-retinal" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-OVSJKPMPBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116-31-4 "CAS Registry Number"
xref: LIPID MAPS:LMPR01090002 "LIPID MAPS instance"
xref: CiteXplore:15686550 "PubMed citation"
xref: KEGG COMPOUND:C00376 "KEGG COMPOUND"
xref: KEGG COMPOUND:116-31-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:116-31-4 "CAS Registry Number"
is_a: CHEBI:15035

[Term]
id: CHEBI:12777
name: vitamin A
relationship: has_role CHEBI:24020
relationship: has_part CHEBI:17336
relationship: has_part CHEBI:17898
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" EXACT [ChEBI:]
synonym: "(3R)-all-trans-3-hydroxyretinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(R)-all-trans-3-hydroxyretinal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRQNCDEPWLQRO-ZCEAMUHZBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4696111 "Beilstein Registry Number"
xref: CiteXplore:15686550 "PubMed citation"
xref: LIPID MAPS:LMPR01090049 "LIPID MAPS instance"
is_a: CHEBI:26537
relationship: has_functional_parent CHEBI:17898

[Term]
id: CHEBI:52229
name: (3S)-all-trans-3-hydroxyretinal
alt_id: CHEBI:527120
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRQNCDEPWLQRO-IRVDFSNZBD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26537
relationship: has_functional_parent CHEBI:17898

[Term]
id: CHEBI:16066
name: 11-cis-retinal
alt_id: CHEBI:727
alt_id: CHEBI:11311
alt_id: CHEBI:19119
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" EXACT [IUPAC:]
synonym: "11-cis-retinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-cis-Retinal" EXACT [KEGG COMPOUND:]
synonym: "11-cis-Retinene" EXACT [KEGG COMPOUND:]
synonym: "11-cis-Vitamin A aldehyde" EXACT [KEGG COMPOUND:]
synonym: "11-cis-retinal" EXACT [UniProt:]
synonym: "11-cis-retinene" EXACT [ChEBI:]
synonym: "11-cis-vitamin A aldehyde" EXACT [ChEBI:]
synonym: "11-cis-retinal" EXACT [ChEBI:]
synonym: "C20H28O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-IOUUIBBYBU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01090003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02110 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRQNCDEPWLQRO-GQSKFBJNBR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26537
relationship: has_functional_parent CHEBI:16066

[Term]
id: CHEBI:45487
name: 13-cis-retinal
def: "A retinal that has formula C20H28O." []
synonym: "(13cis)-retinal" EXACT [ChEBI:]
synonym: "(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenal" EXACT [IUPAC:]
synonym: "RETINAL" EXACT [MSDchem:]
synonym: "13-cis-retinaldehyde" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCYCYZXNIZJOKI-HWCYFHEPBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:472-86-6 "CAS Registry Number"
xref: MSDchem:RET "MSDchem"
xref: Beilstein:1914182 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01090018 "LIPID MAPS instance"
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" EXACT [ChemIDplus:]
synonym: "14'-apo-beta-caroten-14'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "14'-apo-beta,psi-carotenal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGISIFNAHMKVQR-SSRYJDFZBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2056663 "Beilstein Registry Number"
xref: ChemIDplus:6985-27-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06734 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H16O/c1-8(7-12)10-6-5-9(2)11(10,3)4/h5,7,10H,1,6H2,2-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCZADWGNQITWFH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
relationship: has_functional_parent CHEBI:15368
relationship: has_functional_parent CHEBI:48697
relationship: has_parent_hydride CHEBI:49155
is_a: CHEBI:51688

[Term]
id: CHEBI:15825
name: 3-methylbut-2-enal
alt_id: CHEBI:546201
alt_id: CHEBI:11852
alt_id: CHEBI:1594
def: "An enal that has formula C5H8O." []
synonym: "beta,beta-Dimethylacrolein" EXACT [NIST Chemistry WebBook:]
synonym: "3,3-Dimethylacrolein" EXACT [ChemIDplus:]
synonym: "Senecialdehyde" EXACT [ChemIDplus:]
synonym: "3-Methylcrotonaldehyde" EXACT [ChEBI:]
synonym: "beta-Methylcrotonaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "3-methylbut-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methyl-2-butenal" EXACT [ChemIDplus:]
synonym: "Senecioaldehyde" EXACT [ChemIDplus:]
synonym: "Prenal" EXACT [KEGG COMPOUND:]
synonym: "3-Methylbut-2-enal" EXACT [KEGG COMPOUND:]
synonym: "3,3-Dimethyl-acrylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEPQTYODOKLVSB-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:107-86-8 "CAS Registry Number"
xref: ChemIDplus:107-86-8 "CAS Registry Number"
xref: Beilstein:1734740 "Beilstein Registry Number"
xref: KEGG COMPOUND:107-86-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07330 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37127
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" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-2,3-nonenal" EXACT [ChemIDplus:]
synonym: "4-Hydroxynonenal" EXACT [ChemIDplus:]
synonym: "C9H16O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=CC=O)C(O)CCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29343-52-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(2E)-4-hydroxynon-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-Hydroxy-2-nonenal" EXACT [ChemIDplus:]
synonym: "(E)-4-hydroxy-2-nonenal" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-2,3-trans-nonenal" EXACT [ChemIDplus:]
synonym: "C9H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\C(O)CCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-FNORWQNLBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18286-49-2 "CAS Registry Number"
xref: CiteXplore:16603628 "PubMed citation"
xref: ChEBI:LMFA06000051 "LIPID MAPS instance"
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: "(2E,4R)-4-HYDROXYNON-2-ENAL" EXACT [MSDchem:]
synonym: "R-HNE" EXACT [ChEBI:]
synonym: "C9H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\[C@H](O)CCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-VPIOIWJLBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4660015 "Beilstein Registry Number"
xref: MSDchem:HNE "MSDchem"
xref: CiteXplore:16603628 "PubMed citation"
is_a: CHEBI:58968
relationship: is_enantiomer_of CHEBI:58967

[Term]
id: CHEBI:58967
name: (2E,4S)-4-hydroxynon-2-enal
def: "The S stereoisomer of (E)-4-hydroxynon-2-enal." []
synonym: "S-HNE" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVJFIQYAHPMBBX-IWGCBNPKBQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16603628 "PubMed citation"
is_a: CHEBI:58968
relationship: is_enantiomer_of CHEBI:43219

[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" EXACT [ChEBI:]
synonym: "2-trans-Hexadecenal" EXACT [KEGG COMPOUND:]
synonym: "C16H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\CCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLJFYXOVGVXZKT-CCEZHUSRBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA06000089 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02788 "KEGG COMPOUND"
is_a: CHEBI:51688
is_a: CHEBI:24547

[Term]
id: CHEBI:15368
name: acrolein
alt_id: CHEBI:2434
alt_id: CHEBI:135895
alt_id: CHEBI:13720
alt_id: CHEBI:22214
def: "An enal that has formula C3H4O." []
synonym: "acrylaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrolein" EXACT [KEGG COMPOUND:]
synonym: "Acrylic aldehyde" EXACT [KEGG COMPOUND:]
synonym: "Propenal" EXACT [KEGG COMPOUND:]
synonym: "Acrylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "acrolein" EXACT [UniProt:]
synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C)C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGINCPLSRVDWNT-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01471 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-02-8 "CAS Registry Number"
is_a: CHEBI:51688

[Term]
id: CHEBI:23245
name: cinnamaldehydes
is_a: CHEBI:51688

[Term]
id: CHEBI:28323
name: Caffeic aldehyde
alt_id: CHEBI:3294
alt_id: CHEBI:22981
is_a: CHEBI:23245

[Term]
id: CHEBI:16731
name: cinnamaldehyde
alt_id: CHEBI:181858
alt_id: CHEBI:13994
alt_id: CHEBI:23244
alt_id: CHEBI:3709
def: "A cinnamaldehyde that has formula C9H8O." []
synonym: "3-phenylprop-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenylacrylaldehyde" EXACT [ChEBI:]
synonym: "cinnamaldehyde" EXACT [UniProt:]
synonym: "Cinnamaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJPRLNWUNMBNBZ-QPJJXVBHBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00903 "KEGG COMPOUND"
xref: KEGG COMPOUND:104-55-2 "CAS Registry Number"
is_a: CHEBI:23245

[Term]
id: CHEBI:27952
name: p-Methoxycinnamaldehyde
alt_id: CHEBI:10629
alt_id: CHEBI:25827
is_a: CHEBI:23245

[Term]
id: CHEBI:55365
name: alpha-hexylcinnamaldehyde
def: "The alpha-hexylated derivative of cinnamaldehyde." []
synonym: "Hexyl cinnamic aldehyde" EXACT [ChemIDplus:]
synonym: "2-(Phenylmethylene)octanal" EXACT [ChemIDplus:]
synonym: "alpha-Hexyl-beta-phenylacrolein" EXACT [ChemIDplus:]
synonym: "alpha-hexylcinnamic aldehyde" EXACT [ChEBI:]
synonym: "(2E)-2-benzylideneoctanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(E)-benzylidene]octanal" EXACT [ChEBI:]
synonym: "2-Hexylcinnamaldehyde" EXACT [ChEBI:]
synonym: "alpha-Hexylcinnamyl aldehyde" EXACT [ChemIDplus:]
synonym: "2-Hexyl-3-phenyl-2-propenal" EXACT [ChemIDplus:]
synonym: "alpha-Hexylcinnamic aldehyde" EXACT [ChemIDplus:]
synonym: "alpha-n-Hexyl-beta-phenylacrolein" EXACT [ChemIDplus:]
synonym: "2-Benzylideneoctanal" EXACT [ChemIDplus:]
synonym: "alpha-Hexylcinnamaldehyde" EXACT [ChemIDplus:]
synonym: "C15H20O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C(C=O)=C/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUUHFMWKWLOQMM-NTCAYCPXBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:101-86-0 "CAS Registry Number"
xref: CiteXplore:16456532 "PubMed citation"
xref: Beilstein:2502968 "Beilstein Registry Number"
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: "A citral that has formula C10H16O." []
synonym: "3,7-dimethylocta-2,6-dienal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7-dimethyl-2,6-octadienal" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=O)=C(C)CC\\C=C(\\C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTEVQBCEXWBHNA-UHFFFAOYAM" EXACT 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 [UniProt:]
synonym: "Geranial" EXACT [KEGG COMPOUND:]
synonym: "trans-Citral" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTEVQBCEXWBHNA-JXMROGBWBB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102010003 "LIPID MAPS instance"
xref: KEGG COMPOUND:5392-40-5 "CAS Registry Number"
xref: KEGG COMPOUND:141-27-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01499 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "cis-Citral" EXACT [KEGG COMPOUND:]
synonym: "Neral" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C/C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTEVQBCEXWBHNA-YFHOEESVBQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102010006 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09847 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-26-3 "CAS Registry Number"
is_a: CHEBI:23317

[Term]
id: CHEBI:16547
name: coniferyl aldehyde
alt_id: CHEBI:23372
alt_id: CHEBI:3859
alt_id: CHEBI:14018
alt_id: CHEBI:491921
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" EXACT [ChEBI:]
synonym: "4-Hydroxy-3-methoxycinnamaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Ferulaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Coniferaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Coniferyl aldehyde" EXACT [KEGG COMPOUND:]
synonym: "coniferyl aldehyde" EXACT [UniProt:]
synonym: "C10H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C=O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKZBBWMURDFHNE-NSCUHMNNBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02666 "KEGG COMPOUND"
xref: KEGG COMPOUND:458-36-6 "CAS Registry Number"
is_a: CHEBI:51688

[Term]
id: CHEBI:27949
name: sinapoyl aldehyde
alt_id: CHEBI:26684
alt_id: CHEBI:475097
alt_id: CHEBI:9153
def: "An enal that has formula C11H12O4." []
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acrylaldehyde" EXACT [ChEBI:]
synonym: "(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal" EXACT [ChemIDplus:]
synonym: "sinapyl aldehyde" EXACT [ChemIDplus:]
synonym: "(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinapaldehyde" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDICDSOGTRCHMG-ONEGZZNKBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4206-58-0 "CAS Registry Number"
xref: Beilstein:2215799 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05610 "KEGG COMPOUND"
xref: KEGG COMPOUND:4206-58-0 "CAS Registry Number"
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" EXACT [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: "xanthoxin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTALKMXOHWQNIA-TVBSHJCBBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13453 "KEGG COMPOUND"
xref: KEGG COMPOUND:26932-58-1 "CAS Registry Number"
is_a: CHEBI:36758
relationship: has_role CHEBI:35219
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDZCRHSDRBSPBW-HJIKTHEYBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11480 "KEGG COMPOUND"
xref: Beilstein:4953271 "Beilstein Registry Number"
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" EXACT [IUBMB:]
synonym: "C8H12O2" RELATED FORMULA [ChEBI:]
synonym: "C/C(CO)=C\\C=C\\CC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARBHCEGTLUXZRX-YNRRLODABM" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJEHRCCPERVGEC-FLHUAPOTBY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11278918 "PubMed citation"
xref: ChemIDplus:640-49-3 "CAS Registry Number"
xref: Beilstein:2004771 "Beilstein Registry Number"
xref: CiteXplore:10917914 "PubMed citation"
is_a: CHEBI:51688
is_a: CHEBI:53183

[Term]
id: CHEBI:53154
name: 8'-apo-beta-carotenal
def: "An apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position." []
synonym: "all-trans-beta-Apo-8'-carotenal" EXACT [ChemIDplus:]
synonym: "beta-Apocarotenal" EXACT [ChemIDplus:]
synonym: "beta-apo-Carotenal" EXACT [ChemIDplus:]
synonym: "C.I. Food Orange 6" EXACT [ChemIDplus:]
synonym: "8'Apo-beta,psi-carotenal" EXACT [ChemIDplus:]
synonym: "Apocarotenal" EXACT [ChemIDplus:]
synonym: "C Orange 16" EXACT [ChemIDplus:]
synonym: "8'-apo-beta-caroten-8'-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "8'-Apo-beta-carotenal" EXACT [ChemIDplus:]
synonym: "8'-Apo-beta-caroten-8'-al" EXACT [ChemIDplus:]
synonym: "Food orange 6" EXACT [ChemIDplus:]
synonym: "beta-Apo-8'-carotenal (C30)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFMMVLFMMAQXHZ-DOKBYWHIBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2064131 "Beilstein Registry Number"
xref: ChemIDplus:1107-26-2 "CAS Registry Number"
xref: CiteXplore:15686550 "PubMed citation"
xref: CiteXplore:10917914 "PubMed citation"
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-caroten-4'-al" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTQSFEZUHZHOAT-BRZOAGJPBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2023269 "Beilstein Registry Number"
xref: CiteXplore:15686550 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVPAEFHIEZLSLZ-QCPGYTKSBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2309631 "Beilstein Registry Number"
xref: Beilstein:7888297 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQTOMHXDSCUCFR-PHPDKTIJBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1889023 "Beilstein Registry Number"
xref: CiteXplore:15686550 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAUIQDPAEDELMC-HEZGKBSMBM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15686550 "PubMed citation"
xref: Beilstein:4787373 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFSDNSUFYNCHHL-DVOXXZCQBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2604231 "Beilstein Registry Number"
xref: CiteXplore:10917914 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "4-Oxo-2-nonenal" EXACT [ChemIDplus:]
synonym: "ONE" EXACT [ChEBI:]
synonym: "C9H14O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)\\C=C\\C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEPPVOUBHWNCAW-FNORWQNLBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:4963551 "Beilstein Registry Number"
xref: ChemIDplus:103560-62-9 "CAS Registry Number"
xref: CiteXplore:16603628 "PubMed citation"
is_a: CHEBI:51688
is_a: CHEBI:51689

[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" EXACT [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" EXACT [ChEBI:]
synonym: "[H]C(=O)C#C[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:51718

[Term]
id: CHEBI:16711
name: 4-hydroxybut-2-ynal
alt_id: CHEBI:1835
alt_id: CHEBI:20373
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" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxy-2-butynal" EXACT [UniProt:]
synonym: "C4H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C#CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAPQYLWHUDXNHY-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1699178 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02648 "KEGG COMPOUND"
is_a: CHEBI:51720

[Term]
id: CHEBI:27976
name: prop-2-ynal
alt_id: CHEBI:19772
alt_id: CHEBI:135983
alt_id: CHEBI:1271
synonym: "prop-2-ynal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propioaldehyde" EXACT [ChemIDplus:]
synonym: "Formylacetylene" EXACT [NIST Chemistry WebBook:]
synonym: "Propiolaldehyde" EXACT [ChemIDplus:]
synonym: "Propargylaldehyde" EXACT [ChemIDplus:]
synonym: "2-Propyn-1-al" EXACT [KEGG COMPOUND:]
synonym: "O=CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2O/c1-2-3-4/h1,3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJNJLGFTSIAHEA-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1098318 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:624-67-9 "CAS Registry Number"
xref: ChemIDplus:624-67-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05985 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTDJURCPQZXMKS-UHFFFAOYAP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTDJURCPQZXMKS-SNAWJCMRBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2203519 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O/c1-2-3-4-5-6-7/h4-6H,1H3/b5-4-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTDJURCPQZXMKS-PLNGDYQABK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2203518 "Beilstein Registry Number"
is_a: CHEBI:51780

[Term]
id: CHEBI:51824
name: N-(3-aminopropyl)-4-aminobutanal
def: "A secondary aliphatic amine that has formula C7H16N2O." []
synonym: "4-(3-aminopropylamino)butyraldehyde" EXACT [ChEBI:]
synonym: "4-[(3-aminopropyl)amino]butanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H16N2O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNZUMEMWAPJNLC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4175099 "Beilstein Registry Number"
is_a: CHEBI:17478
is_a: CHEBI:17062
is_a: CHEBI:50981


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLQSSFNCEUGGJF-BZBPNLPVBA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17478
relationship: has_functional_parent CHEBI:18252

[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
is_a: CHEBI:17478

[Term]
id: CHEBI:28353
name: 4-Hydroxycinnamyl aldehyde
alt_id: CHEBI:1863
alt_id: CHEBI:20407
is_a: CHEBI:17478

[Term]
id: CHEBI:17998
name: 4-methylpentanal
alt_id: CHEBI:44083
alt_id: CHEBI:12028
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" EXACT [ChemIDplus:]
synonym: "4-methylpentanal" EXACT [UniProt:]
synonym: "Isocaproaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Isohexanal" EXACT [KEGG COMPOUND:]
synonym: "4-Methylpentanal" EXACT [KEGG COMPOUND:]
synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGEGJYXHCFUMJF-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1119-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02373 "KEGG COMPOUND"
is_a: CHEBI:17478

[Term]
id: CHEBI:15343
name: acetaldehyde
alt_id: CHEBI:13703
alt_id: CHEBI:2383
alt_id: CHEBI:40533
alt_id: CHEBI:385804
alt_id: CHEBI:22158
def: "An aldehyde that has formula C2H4O." []
synonym: "Acetaldehyd" EXACT [NIST Chemistry WebBook:]
synonym: "Azetaldehyd" EXACT [ChEBI:]
synonym: "ethyl aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Ethanal" EXACT [KEGG COMPOUND:]
synonym: "Acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "ACETALDEHYDE" EXACT [MSDchem:]
synonym: "acetaldehydes" EXACT [ChEBI:]
synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O/c1-2-3/h2H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKHGUXGNUITLKF-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:779 "Gmelin Registry Number"
xref: Beilstein:505984 "Beilstein Registry Number"
xref: ChemIDplus:75-07-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00084 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-07-0 "CAS Registry Number"
xref: MSDchem:ACU "MSDchem"
xref: NIST Chemistry WebBook:75-07-0 "CAS Registry Number"
xref: UM-BBD:c0160 "UM-BBD compID"
is_a: CHEBI:17478

[Term]
id: CHEBI:38535
name: acetaldehyde hydrazone
def: "A hydrazone that has formula C2H6N2." []
synonym: "CH3-CH=N-NH2" EXACT [IUPAC:]
synonym: "ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetaldehyde hydrazone" EXACT [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=NN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFYLHIMXJQGKGZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:906726 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15343
is_a: CHEBI:38532

[Term]
id: CHEBI:38536
name: acetaldehyde (E)-hydrazone
def: "An acetaldehyde hydrazone that has formula C2H6N2." []
synonym: "(1E)-acetaldehyde hydrazone" EXACT [IUPAC:]
synonym: "(1E)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N/N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFYLHIMXJQGKGZ-DUXPYHPUBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2202979 "Beilstein Registry Number"
is_a: CHEBI:38535

[Term]
id: CHEBI:38538
name: acetaldehyde (Z)-hydrazone
def: "An acetaldehyde hydrazone that has formula C2H6N2." []
synonym: "(1Z)-acetaldehyde hydrazone" EXACT [IUPAC:]
synonym: "(1Z)-ethylidenehydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N\\N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2/c1-2-4-3/h2H,3H2,1H3/b4-2-" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFYLHIMXJQGKGZ-RQOWECAXBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3080092 "Beilstein Registry Number"
is_a: CHEBI:38535

[Term]
id: CHEBI:48697
name: alpha-campholenaldehyde
synonym: "2,2,3-Trimethylcyclopent-3-en-1-yl acetaldehyde" EXACT [ChemIDplus:]
synonym: "alpha-Campholenaldehyde" EXACT [ChemIDplus:]
synonym: "(2,2,3-trimethylcyclopent-3-en-1-yl)acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,3-trimethyl-3-cyclopentene-1-acetaldehyde" EXACT [ChemIDplus:]
synonym: "campholenic aldehyde" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC1CC=C(C)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGCGGWYLHSJRFY-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91819-58-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15343
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:49150
name: (R)-alpha-campholenaldehyde
def: "An alpha-campholenaldehyde that has formula C10H16O." []
synonym: "(+)-campholenic aldehyde" EXACT [ChEBI:]
synonym: "[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Campholenal" EXACT [ChemIDplus:]
synonym: "(R)-(+)-campholenic aldehyde" EXACT [ChEBI:]
synonym: "(R)-2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde" EXACT [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)C[C@H]1CC=C(C)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGCGGWYLHSJRFY-SECBINFHBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042103 "Beilstein Registry Number"
xref: ChemIDplus:4501-58-0 "CAS Registry Number"
is_a: CHEBI:48697

[Term]
id: CHEBI:48814
name: trichloroacetaldehyde
alt_id: CHEBI:135891
alt_id: CHEBI:34621
alt_id: CHEBI:48812
def: "An organochlorine compound that has formula C2HCl3O." []
synonym: "Chloral" EXACT [KEGG COMPOUND:]
synonym: "2,2,2-trichloroethanal" EXACT [NIST Chemistry WebBook:]
synonym: "Trichloroacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "trichloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "TRI-CHLORO-ACETALDEHYDE" EXACT [MSDchem:]
synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HCl3O/c3-2(4,5)1-6/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFFLGKNGCAIQMO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75-87-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14866 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-87-6 "CAS Registry Number"
xref: Beilstein:506422 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-87-6 "CAS Registry Number"
xref: MSDchem:CLX "MSDchem"
relationship: has_functional_parent CHEBI:15343
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3FO/c3-1-2-4/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYDWYJJLVYDJLV-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1544-46-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15343
is_a: CHEBI:37143

[Term]
id: CHEBI:27871
name: chloroacetaldehyde
alt_id: CHEBI:23122
alt_id: CHEBI:3621
def: "Acetaldehyde substituted at C-2 by chlorine." []
synonym: "Chloroaldehyde" EXACT [ChEBI:]
synonym: "2-Chloro-1-ethanal" EXACT [ChemIDplus:]
synonym: "Monochloroacetaldehyde" EXACT [ChemIDplus:]
synonym: "chloroacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloroethanal" EXACT [KEGG COMPOUND:]
synonym: "Chloroacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H3ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3ClO/c3-1-2-4/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSKPIOLLBIHNAC-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1071226 "Beilstein Registry Number"
xref: ChemIDplus:107-20-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-20-0 "CAS Registry Number"
xref: ChEBI:c0003 "UM-BBD compID"
xref: KEGG COMPOUND:107-20-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06754 "KEGG COMPOUND"
is_a: CHEBI:36683
relationship: has_functional_parent CHEBI:15343

[Term]
id: CHEBI:18124
name: phosphonoacetaldehyde
alt_id: CHEBI:11653
alt_id: CHEBI:26070
alt_id: CHEBI:14823
alt_id: CHEBI:8155
synonym: "(2-oxoethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphonoacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Phosphonoacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H5O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEMKIGUKNDOZEG-NUMVZRSTCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03167 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:44976

relationship: has_functional_parent CHEBI:15343

[Term]
id: CHEBI:22492
name: amino aldehyde
is_a: CHEBI:17478

[Term]
id: CHEBI:17628
name: aminoacetaldehyde
alt_id: CHEBI:2647
alt_id: CHEBI:165969
alt_id: CHEBI:42833
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: "aminoacetaldehyde" EXACT [UniProt:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c3-1-2-4/h2H,1,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYIIBVSRGJSHAV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06735 "KEGG COMPOUND"
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:225370
name: N-benzyloxycarbonyl-L-prolyl-L-prolinal
alt_id: CHEBI:46597
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" EXACT [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" EXACT [ChEBI:]
synonym: "arenecarbaldehyde" EXACT [ChEBI:]
synonym: "Aromatic aldehyde" EXACT [KEGG COMPOUND:]
synonym: "an aromatic aldehyde" EXACT [UniProt:]
xref: KEGG COMPOUND:C00193 "KEGG COMPOUND"
is_a: CHEBI:17478

[Term]
id: CHEBI:8240
name: piperonal
alt_id: CHEBI:535087
def: "An arenecarbaldehyde that has formula C8H6O3." []
synonym: "heliotropine" EXACT [NIST Chemistry WebBook:]
synonym: "heliotropin" EXACT [NIST Chemistry WebBook:]
synonym: "protocatechuic aldehyde methylene ether" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-benzodioxole-5-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "piperonylaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-dihydroxybenzaldehyde methylene ketal" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-methylenedioxybenzaldehyde" EXACT [ChemIDplus:]
synonym: "piperonyl aldehyde" EXACT [ChemIDplus:]
synonym: "1,3-benzodioxole-5-carboxaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "piperonaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-(methylenedioxy)benzaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "5-formyl-1,3-benzodioxole" EXACT [NIST Chemistry WebBook:]
synonym: "Piperonal" EXACT [KEGG COMPOUND:]
synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc2OCOc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SATCULPHIDQDRE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:120-57-0 "CAS Registry Number"
xref: Gmelin:4186 "Gmelin Registry Number"
xref: KEGG COMPOUND:C10812 "KEGG COMPOUND"
xref: ChemIDplus:120-57-0 "CAS Registry Number"
xref: Beilstein:131691 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:120-57-0 "CAS Registry Number"
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: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:1037
alt_id: CHEBI:11538
alt_id: CHEBI:19497
alt_id: CHEBI:495627
def: "A benzaldehyde that has formula C8H6O3." []
synonym: "2-formylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Carboxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Phthalaldehydic acid" EXACT [KEGG COMPOUND:]
synonym: "o-Formylbenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-formylbenzoic acid" EXACT [UniProt:]
synonym: "o-formylbenzoic acid" EXACT [ChEBI:]
synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYNFCHNNOHNJFG-KZFATGLACX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03057 "KEGG COMPOUND"
xref: KEGG COMPOUND:119-67-5 "CAS Registry Number"
xref: ChEBI:c0448 "UM-BBD compID"

is_a: CHEBI:22698

[Term]
id: CHEBI:18033
name: 2-formylphenylformamide
alt_id: CHEBI:1100
alt_id: CHEBI:11576
alt_id: CHEBI:19581
def: "A benzaldehyde that has formula C8H7NO2." []
synonym: "2-formylphenylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Formylaminobenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Nc1ccccc1C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVIMSPYDDGDCTG-BGGKNDAXCQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03574 "KEGG COMPOUND"
is_a: CHEBI:22698

[Term]
id: CHEBI:27396
name: 3-Acetyl-6-methoxybenzaldehyde
alt_id: CHEBI:1443
alt_id: CHEBI:19953
is_a: CHEBI:22698

[Term]
id: CHEBI:18346
name: vanillin
alt_id: CHEBI:1842
alt_id: CHEBI:113369
alt_id: CHEBI:48387
alt_id: CHEBI:20380
alt_id: CHEBI:15302
def: "A benzaldehyde that has formula C8H8O3." []
synonym: "p-hydroxy-m-methoxybenzaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "3-methoxy-4-hydroxybenzaldehyde" EXACT [UM-BBD:]
synonym: "4-hydroxy-m-anisaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxy-3-methoxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-vanillin" EXACT [NIST Chemistry WebBook:]
synonym: "4-Hydroxy-3-methoxy-benzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Vanillaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Vanillin" EXACT [KEGG COMPOUND:]
synonym: "4-formyl-2-methoxyphenol" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-methoxybenzaldehyde" RELATED [ChemIDplus:]
synonym: "vanillaldehyde" EXACT [ChemIDplus:]
synonym: "methylprotocatechuic aldehyde" EXACT [ChemIDplus:]
synonym: "vaniline" EXACT [ChEBI:]
synonym: "vanillic aldehyde" EXACT [ChemIDplus:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWOOGOJBHIARFG-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121-33-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:121-33-5 "CAS Registry Number"
xref: Gmelin:3596 "Gmelin Registry Number"
xref: Beilstein:472792 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00755 "KEGG COMPOUND"
xref: KEGG COMPOUND:121-33-5 "CAS Registry Number"
xref: ChemIDplus:121-33-5 "CAS Registry Number"
xref: ChEBI:c0193 "UM-BBD compID"
relationship: has_role CHEBI:35617
relationship: has_role CHEBI:22586
relationship: has_role CHEBI:35623
is_a: CHEBI:22698

[Term]
id: CHEBI:48385
name: 5-nitrovanillin
synonym: "4-hydroxy-3-methoxy-5-nitro-benzaldehyde" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-methoxy-5-nitrobenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methoxy-4-hydroxy-5-nitrobenzaldehyde" EXACT [Patent:]
synonym: "C8H7NO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEHYRTJBFMZHCY-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2005063693 "Patent"
xref: ChemIDplus:6635-20-7 "CAS Registry Number"
xref: Beilstein:1973746 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18346

[Term]
id: CHEBI:48380
name: 3-O-ethylentacapone
synonym: "N,N-diethyl-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)acrylamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGJZUPPLPIHQSE-KPKJPENVBZ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2005063693 "Patent"
relationship: has_functional_parent CHEBI:48385
relationship: has_functional_parent CHEBI:4798

[Term]
id: CHEBI:48381
name: 3-O-methylentacapone
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" EXACT [Patent:]
synonym: "C15H17N3O5" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)C(=O)C(\\C#N)=C\\c1cc(OC)c(O)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAZRYCCTAIVEQP-IZZDOVSWBD" EXACT InChIKey [ChEBI:]
xref: Patent:WO2005063693 "Patent"
relationship: has_functional_parent CHEBI:48385
relationship: has_functional_parent CHEBI:4798

[Term]
id: CHEBI:48408
name: ethyl vanillin
alt_id: CHEBI:607685
alt_id: CHEBI:31579
alt_id: CHEBI:48389
synonym: "3-ethoxy-4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl vanillin" EXACT [KEGG DRUG:]
synonym: "vanilal" EXACT [ChemIDplus:]
synonym: "3-ethoxyprotocatechualdehyde" EXACT [ChemIDplus:]
synonym: "ethyl protal" EXACT [ChemIDplus:]
synonym: "2-Ethoxy-4-formylphenol" EXACT [ChemIDplus:]
synonym: "bourbonal" EXACT [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H]C(=O)c1ccc(O)c(OCC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBOQJANXLMLOSS-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1073761 "Beilstein Registry Number"
xref: KEGG DRUG:D01086 "KEGG DRUG"
xref: NIST Chemistry WebBook:121-32-4 "CAS Registry Number"
xref: ChemIDplus:121-32-4 "CAS Registry Number"
relationship: has_role CHEBI:35617
relationship: has_functional_parent CHEBI:18346

[Term]
id: CHEBI:17169
name: benzaldehyde
alt_id: CHEBI:22697
alt_id: CHEBI:116820
alt_id: CHEBI:13875
alt_id: CHEBI:3019
def: "A benzaldehyde that has formula C7H6O." []
synonym: "benzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzaldehyde" EXACT [UniProt:]
synonym: "Benzoic aldehyde" EXACT [KEGG COMPOUND:]
synonym: "Benzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUMNYLRZRPPJDN-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0279 "UM-BBD compID"
xref: KEGG COMPOUND:C00261 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-52-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C7H6O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:28777-87-9 "CAS Registry Number"
is_a: CHEBI:22698

[Term]
id: CHEBI:16207
name: 3-hydroxybenzaldehyde
alt_id: CHEBI:1537
alt_id: CHEBI:11827
alt_id: CHEBI:491485
alt_id: CHEBI:20062
def: "A hydroxybenzaldehyde that has formula C7H6O2." []
synonym: "3-formylphenol" EXACT [ChemIDplus:]
synonym: "m-formylphenol" EXACT [ChEBI:]
synonym: "meta-hydroxybenzaldehyde" EXACT [ChemIDplus:]
synonym: "3-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxybenzaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "3-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxybenzaldehyde" EXACT [UniProt:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAVREABSGIHHMO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100-83-4 "CAS Registry Number"
xref: Beilstein:507099 "Beilstein Registry Number"
xref: Gmelin:602042 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03067 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-83-4 "CAS Registry Number"
xref: UM-BBD:c0055 "UM-BBD compID"
xref: NIST Chemistry WebBook:100-83-4 "CAS Registry Number"
is_a: CHEBI:24673

[Term]
id: CHEBI:17597
name: 4-hydroxybenzaldehyde
alt_id: CHEBI:1857
alt_id: CHEBI:113328
alt_id: CHEBI:12002
alt_id: CHEBI:20396
alt_id: CHEBI:43009
def: "A hydroxybenzaldehyde that has formula C7H6O2." []
synonym: "p-formylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "4-formylphenol" EXACT [ChemIDplus:]
synonym: "4-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "p-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "P-HYDROXYBENZALDEHYDE" EXACT [MSDchem:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHHSNMVTDWUBI-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-08-0 "CAS Registry Number"
xref: Beilstein:471352 "Beilstein Registry Number"
xref: Gmelin:82654 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00633 "KEGG COMPOUND"
xref: KEGG COMPOUND:123-08-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-08-0 "CAS Registry Number"
xref: UM-BBD:c0285 "UM-BBD compID"
xref: MSDchem:HBA "MSDchem"
is_a: CHEBI:24673

[Term]
id: CHEBI:16008
name: salicylaldehyde
alt_id: CHEBI:278496
alt_id: CHEBI:15060
alt_id: CHEBI:9005
alt_id: CHEBI:26593
alt_id: CHEBI:49777
def: "A hydroxybenzaldehyde that has formula C7H6O2." []
synonym: "Salicylaldehyd" EXACT [ChEBI:]
synonym: "2-hydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-formylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "salicylal" EXACT [NIST Chemistry WebBook:]
synonym: "Salizylaldehyd" EXACT [ChEBI:]
synonym: "salicylaldehyde" EXACT [UniProt:]
synonym: "Salicylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "o-Hydroxybenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMQUZDBALVYZAC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:90-02-8 "CAS Registry Number"
xref: Gmelin:3273 "Gmelin Registry Number"
xref: Beilstein:471388 "Beilstein Registry Number"
xref: KEGG COMPOUND:90-02-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06202 "KEGG COMPOUND"
xref: UM-BBD:c0337 "UM-BBD compID"
xref: NIST Chemistry WebBook:90-02-8 "CAS Registry Number"
is_a: CHEBI:24673

[Term]
id: CHEBI:20550
name: 5-aminosalicylaldehyde
relationship: has_functional_parent CHEBI:16008

[Term]
id: CHEBI:20110
name: 3-methylsalicylaldehyde
synonym: "2-hydroxy-3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O2" RELATED FORMULA [UM-BBD:]
synonym: "[H]C(=O)c1cccc(C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPPQNXSAJZOTJZ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1099377 "Beilstein Registry Number"
xref: UM-BBD:c0718 "UM-BBD compID"
xref: UM-BBD:824-42-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16008

[Term]
id: CHEBI:20414
name: 4-hydroxymethylsalicylaldehyde
relationship: has_functional_parent CHEBI:16008

[Term]
id: CHEBI:27020
name: tolualdehyde
def: "A benzaldehyde compound having a methyl group in an unspecified position." []
synonym: "tolualdehydes" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-Tolualdehyde" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Methylbenazldehyde" EXACT [ChemIDplus:]
synonym: "o-Toluylaldehyde" EXACT [ChemIDplus:]
synonym: "2-Methylbenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Formyltoluene" EXACT [KEGG COMPOUND:]
synonym: "o-Tolualdehyde" EXACT [KEGG COMPOUND:]
synonym: "o-Toluic aldehyde" EXACT [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTFQKIATRPGRBS-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:3304 "Gmelin Registry Number"
xref: Beilstein:605841 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:529-20-4 "CAS Registry Number"
xref: ChemIDplus:529-20-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07214 "KEGG COMPOUND"
xref: KEGG COMPOUND:529-20-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "m-Tolyl aldehyde" EXACT [ChemIDplus:]
synonym: "3-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Tolylaldehyde" EXACT [ChemIDplus:]
synonym: "m-Toluylaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "3-Methylbenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "m-Tolualdehyde" EXACT [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C=O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVWYEQOVUDKZNU-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:482069 "Gmelin Registry Number"
xref: ChemIDplus:620-23-5 "CAS Registry Number"
xref: Beilstein:741964 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:620-23-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07209 "KEGG COMPOUND"
xref: KEGG COMPOUND:620-23-5 "CAS Registry Number"
is_a: CHEBI:27020

[Term]
id: CHEBI:28617
name: p-tolualdehyde
alt_id: CHEBI:25831
alt_id: CHEBI:423566
alt_id: CHEBI:10632
def: "A tolualdehyde compound with the methyl substituent at the 4-position." []
synonym: "para-Tolualdehyde" EXACT [ChemIDplus:]
synonym: "para-Methylbenzaldehyde" EXACT [ChemIDplus:]
synonym: "4-methylbenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylbenzaldehyde" EXACT [ChemIDplus:]
synonym: "p-Tolylaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Paratolualdehyde" EXACT [NIST Chemistry WebBook:]
synonym: "PTAL" EXACT [NIST Chemistry WebBook:]
synonym: "p-Toluylaldehyde" EXACT [ChemIDplus:]
synonym: "para-Toluyl aldehyde" EXACT [ChemIDplus:]
synonym: "4-Tolualdehyde" EXACT [ChemIDplus:]
synonym: "4-Toluylaldehyde" EXACT [KEGG COMPOUND:]
synonym: "p-Tolualdehyde" EXACT [KEGG COMPOUND:]
synonym: "p-Methylbenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "p-Formyltoluene" EXACT [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(C=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXLOVSHXALFLKQ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:104-87-0 "CAS Registry Number"
xref: Gmelin:27123 "Gmelin Registry Number"
xref: Beilstein:385772 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:104-87-0 "CAS Registry Number"
xref: KEGG COMPOUND:104-87-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06758 "KEGG COMPOUND"
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:584592
alt_id: CHEBI:50195
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "2,3-DIHYDROXYBENZALDEHYDE" EXACT [MSDchem:]
synonym: "5,6-dihydroxybenzaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-pyrocatechualdehyde" EXACT [NIST Chemistry WebBook:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXWOUPGDGMCKGT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2041781 "Beilstein Registry Number"
xref: Gmelin:464793 "Gmelin Registry Number"
xref: MSDchem:23A "MSDchem"
xref: NIST Chemistry WebBook:24677-78-9 "CAS Registry Number"
xref: ChemIDplus:24677-78-9 "CAS Registry Number"
is_a: CHEBI:50196

[Term]
id: CHEBI:50198
name: 2,4-dihydroxybenzaldehyde
alt_id: CHEBI:491487
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "beta-resorcylic aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "beta-resorcaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxybenzaldehyd" EXACT [NIST Chemistry WebBook:]
synonym: "beta-resorcinaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "beta-resorcylaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "4-formylresorcinol" EXACT [ChemIDplus:]
synonym: "4-hydroxysalicylaldehyde" EXACT [ChemIDplus:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1ccc(O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUNJCFABHJZSKB-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:218304 "Gmelin Registry Number"
xref: ChemIDplus:95-01-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:95-01-2 "CAS Registry Number"
xref: Beilstein:878548 "Beilstein Registry Number"
is_a: CHEBI:50196

[Term]
id: CHEBI:28508
name: 2,5-dihydroxybenzaldehyde
alt_id: CHEBI:24217
alt_id: CHEBI:5322
alt_id: CHEBI:491523
alt_id: CHEBI:50203
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "gentisaldehyde" EXACT [ChemIDplus:]
synonym: "Gentisate aldehyde" EXACT [KEGG COMPOUND:]
synonym: "2,5-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1cc(O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLFRCXCBWIQVRN-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1363961 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1194-98-5 "CAS Registry Number"
xref: Gmelin:218296 "Gmelin Registry Number"
xref: ChemIDplus:1194-98-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05585 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAQLHRYUDBKTJG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26153-38-8 "CAS Registry Number"
xref: Beilstein:1930147 "Beilstein Registry Number"
is_a: CHEBI:50196

[Term]
id: CHEBI:50205
name: 3,4-dihydroxybenzaldehyde
alt_id: CHEBI:467519
def: "A dihydroxybenzaldehyde that has formula C7H6O3." []
synonym: "4-formyl-1,2-dihydroxybenzene" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxybenzaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxybenzenecarbonal" EXACT [NIST Chemistry WebBook:]
synonym: "protocatechualdehyde" EXACT [ChemIDplus:]
synonym: "1,2-dihydroxy-4-formylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "protocatechuic aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "4-formyl-1,2-benzenediol" EXACT [NIST Chemistry WebBook:]
synonym: "C7H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBGBGRVKPALMCQ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:139-85-5 "CAS Registry Number"
xref: Gmelin:123001 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:139-85-5 "CAS Registry Number"
xref: Beilstein:774381 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGXAGETVRDOQFP-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2081489 "Beilstein Registry Number"
xref: ChemIDplus:387-46-2 "CAS Registry Number"
is_a: CHEBI:50196

[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" EXACT [NIST Chemistry WebBook:]
synonym: "alphaalpha-naphthaldehyde" EXACT [ChemIDplus:]
synonym: "1-Naphthalenecarboxaldehyde" EXACT [ChemIDplus:]
synonym: "1-Naphthaldehyde" EXACT [KEGG COMPOUND:]
synonym: "1-Formylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQAINHDHICKHLX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:386082 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:66-77-3 "CAS Registry Number"
xref: ChEBI:c0721 "UM-BBD compID"
xref: KEGG COMPOUND:C14090 "KEGG COMPOUND"
xref: KEGG COMPOUND:66-77-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "2-Formylnaphthalene" EXACT [ChemIDplus:]
synonym: "naphthalene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-formylnaphthalene" EXACT [ChemIDplus:]
synonym: "2-Naphthalenecarboxaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Naphthaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C11H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJKVFARRVXDXAD-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:66-99-9 "CAS Registry Number"
xref: ChemIDplus:66-99-9 "CAS Registry Number"
xref: Beilstein:507750 "Beilstein Registry Number"
xref: ChEBI:c0701 "UM-BBD compID"
xref: KEGG COMPOUND:66-99-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14099 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "Veratraldehyde" EXACT [KEGG COMPOUND:]
synonym: "Veratric aldehyde" EXACT [KEGG COMPOUND:]
synonym: "veratraldehyde" EXACT [UniProt:]
synonym: "3,4-dimethoxybenzaldehyde" RELATED [ChEBI:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C=O)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJUFSDZVCOTFON-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:120-14-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02201 "KEGG COMPOUND"
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:13896
alt_id: CHEBI:3074
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 [UniProt:]
synonym: "Betaine aldehyde" EXACT [KEGG COMPOUND:]
synonym: "BETAINE ALDEHYDE" EXACT [MSDchem:]
synonym: "C5H12NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXKNCCSPZDCRFD-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7418-61-3 "CAS Registry Number"
xref: Beilstein:1748566 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00576 "KEGG COMPOUND"
xref: MSDchem:BTL "MSDchem"
is_a: CHEBI:17478

[Term]
id: CHEBI:22939
name: butanals
is_a: CHEBI:17478

[Term]
id: CHEBI:16671
name: 4-guanidinobutanal
alt_id: CHEBI:20370
alt_id: CHEBI:11989
alt_id: CHEBI:1832
def: "A butanal that has formula C5H11N3O." []
synonym: "1-(4-oxobutyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-oxobutyl)guanidine" EXACT [IUPAC:]
synonym: "4-guanidinobutanal" EXACT [UniProt:]
synonym: "4-Guanidinobutanal" EXACT [KEGG COMPOUND:]
synonym: "C5H11N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/f/h6,8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCOFTLCIPLEZKE-AQZDLIGHCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:14049-14-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02647 "KEGG COMPOUND"
is_a: CHEBI:22939

[Term]
id: CHEBI:18020
name: 4-trimethylammoniobutanal
alt_id: CHEBI:1940
alt_id: CHEBI:12046
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: "4-trimethylammoniobutanal" EXACT [UniProt:]
synonym: "C7H16NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OITBLCDWXSXNCN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:64595-66-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01149 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "4-Aminobutanal" EXACT [KEGG COMPOUND:]
synonym: "Butyraldehyde, 4-amino-" EXACT [KEGG COMPOUND:]
synonym: "4-amino-butyraldehyde" EXACT [ChEBI:]
synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZQLQEYLEYWJIB-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00555 "KEGG COMPOUND"
is_a: CHEBI:22497

[Term]
id: CHEBI:15743
name: butanal
alt_id: CHEBI:3233
alt_id: CHEBI:22938
alt_id: CHEBI:13923
def: "A butanal that has formula C4H8O." []
synonym: "butanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butanal" EXACT [KEGG COMPOUND:]
synonym: "Butyraldehyde" EXACT [KEGG COMPOUND:]
synonym: "butanal" EXACT [UniProt:]
synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:123-72-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01412 "KEGG COMPOUND"
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:11615
alt_id: CHEBI:1200
alt_id: CHEBI:19692
def: "A methylbutanal that has formula C5H10O." []
synonym: "2-methylbutanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylbutanal" EXACT [UniProt:]
synonym: "2-Methylbutyraldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Methylbutanal" EXACT [KEGG COMPOUND:]
synonym: "2-methylbutyraldehyde" EXACT [ChEBI:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYGQBDHUGHBGMD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:96-17-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02223 "KEGG COMPOUND"
is_a: CHEBI:25282

[Term]
id: CHEBI:16638
name: 3-methylbutanal
alt_id: CHEBI:1595
alt_id: CHEBI:20124
alt_id: CHEBI:11854
alt_id: CHEBI:121259
def: "A methylbutanal that has formula C5H10O." []
synonym: "Isovalerylaldehyde" EXACT [ChemIDplus:]
synonym: "Isoamyl aldehyde" EXACT [ChemIDplus:]
synonym: "Isopentaldehyde" EXACT [ChemIDplus:]
synonym: "beta-Methylbutanal" EXACT [NIST Chemistry WebBook:]
synonym: "3-methylbutyraldehyde" EXACT [ChEBI:]
synonym: "Isovaleral" EXACT [ChemIDplus:]
synonym: "3-methylbutanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "iso-C4H9CHO" EXACT [NIST Chemistry WebBook:]
synonym: "3-Methylbutanal" EXACT [KEGG COMPOUND:]
synonym: "Isovaleraldehyde" EXACT [KEGG COMPOUND:]
synonym: "3-methylbutanal" EXACT [UniProt:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGHRJJRRZDOVPD-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:590-86-3 "CAS Registry Number"
xref: Beilstein:773692 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07329 "KEGG COMPOUND"
xref: KEGG COMPOUND:590-86-3 "CAS Registry Number"
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: 3-Butyn-1-al
alt_id: CHEBI:19968
alt_id: CHEBI:1459
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:337763
alt_id: CHEBI:24077
alt_id: CHEBI:5142
alt_id: CHEBI:14274
def: "The simplest aldehyde." []
synonym: "formaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "FORMALDEHYDE" EXACT [MSDchem:]
synonym: "Formaldehyd" EXACT [NIST Chemistry WebBook:]
synonym: "FORMALIN" EXACT [ChEMBL:]
synonym: "Methanal" EXACT [KEGG COMPOUND:]
synonym: "Oxomethane" EXACT [KEGG COMPOUND:]
synonym: "Methylene oxide" EXACT [KEGG COMPOUND:]
synonym: "Formaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Oxomethylene" EXACT [KEGG COMPOUND:]
synonym: "Formalin" EXACT [KEGG COMPOUND:]
synonym: "CH2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O/c1-2/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSFSSNUMVMOOMR-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209228 "Beilstein Registry Number"
xref: Gmelin:445 "Gmelin Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
xref: ChemIDplus:50-00-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-00-0 "CAS Registry Number"
xref: ChEMBL:7381846 "PubMed citation"
xref: UM-BBD:c0122 "UM-BBD compID"
xref: MSDchem:FLH "MSDchem"
xref: KEGG COMPOUND:50-00-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00067 "KEGG COMPOUND"
is_a: CHEBI:17478

[Term]
id: CHEBI:30152
name: carbonylidene group
synonym: "carbonylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=C=O" EXACT [IUPAC:]
synonym: "CO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16842
is_a: CHEBI:24433

[Term]
id: CHEBI:29365
name: phosgene
synonym: "COCl2" EXACT [IUPAC:]
synonym: "phosgene" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCl2O" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CCl2O/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGYAWVDWMABLBF-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:75-44-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16842

[Term]
id: CHEBI:38220
name: methanimine
def: "An aldimine that has formula CH3N." []
synonym: "methyleneimine" EXACT [NIST Chemistry WebBook:]
synonym: "methanimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3N" RELATED FORMULA [ChEBI:]
synonym: "C=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3N/c1-2/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDWDWGRYHDPSDS-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2053-29-4 "CAS Registry Number"
xref: Beilstein:1900196 "Beilstein Registry Number"
xref: Gmelin:163896 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2053-29-4 "CAS Registry Number"
is_a: CHEBI:33271
relationship: has_functional_parent CHEBI:16842
relationship: has_parent_hydride CHEBI:16183

[Term]
id: CHEBI:29816
name: iminomethylidene group
synonym: "=C=NH" EXACT [IUPAC:]
synonym: "carbonimidoylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "iminomethylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHN" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:38220
is_a: CHEBI:24433

[Term]
id: CHEBI:15610
name: gibberellin A12 aldehyde
alt_id: CHEBI:10875
alt_id: CHEBI:24249
alt_id: CHEBI:5342
alt_id: CHEBI:14302
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" EXACT [ChemIDplus:]
synonym: "(1alpha,4aalpha,4bbeta,10beta)-10-formyl-1,4a-dimethyl-8-methylene-gibbane-1-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCTUNYRXJKLWPY-BGSLPWTNDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19436-07-8 "CAS Registry Number"
xref: KEGG COMPOUND:19436-07-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06093 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30088

is_a: CHEBI:17478

[Term]
id: CHEBI:24343
name: glyceraldehydes
is_a: CHEBI:17478
is_a: CHEBI:33914

[Term]
id: CHEBI:5445
name: glyceraldehyde
alt_id: CHEBI:387614
def: "A glyceraldehyde that has formula C3H6O3." []
synonym: "DL-glyceraldehyde" EXACT [ChemIDplus:]
synonym: "glyceric aldehyde" EXACT [ChemIDplus:]
synonym: "Glyceraldehyd" EXACT [ChEBI:]
synonym: "Glycerose" EXACT [KEGG COMPOUND:]
synonym: "Glyzerinaldehyd" EXACT [ChEBI:]
synonym: "2,3-Dihydroxypropanal" EXACT [KEGG COMPOUND:]
synonym: "Aldotriose" EXACT [KEGG COMPOUND:]
synonym: "Glycerinaldehyd" EXACT [ChEBI:]
synonym: "(+-)-glyceraldehyde" EXACT [ChemIDplus:]
synonym: "glycerinformal" EXACT [ChemIDplus:]
synonym: "gliceraldehido" EXACT [ChEBI:]
synonym: "2,3-Dihydroxypropionaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyceraldehyde" EXACT [KEGG COMPOUND:]
synonym: "glycerose" EXACT [ChEBI:]
synonym: "alpha,beta-dihydroxypropionaldehyde" EXACT [ChemIDplus:]
synonym: "glycerinaldehyde" EXACT [ChemIDplus:]
synonym: "glyceraldehyde" EXACT [ChEBI:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: Gmelin:164389 "Gmelin Registry Number"
xref: ChemIDplus:56-82-6 "CAS Registry Number"
xref: Beilstein:635844 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02154 "KEGG COMPOUND"
is_a: CHEBI:24343

[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" EXACT [ChemIDplus:]
synonym: "(2S)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3-dihydroxypropanal" EXACT [NIST Chemistry WebBook:]
synonym: "L-2,3-Dihydroxypropanal" EXACT [KEGG COMPOUND:]
synonym: "L-Glycerose" EXACT [KEGG COMPOUND:]
synonym: "L-Glyceraldehyde" EXACT [KEGG COMPOUND:]
synonym: "L-2,3-Dihydroxypropionaldehyde" EXACT [KEGG COMPOUND:]
synonym: "L-Aldotriose" EXACT [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-GSVOUGTGBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720475 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:497-09-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02426 "KEGG COMPOUND"
xref: KEGG COMPOUND:497-09-6 "CAS Registry Number"
xref: ChemIDplus:497-09-6 "CAS Registry Number"
is_a: CHEBI:5445
relationship: is_enantiomer_of CHEBI:17378

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-CIMYYVHPDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725006 "Beilstein Registry Number"
is_a: CHEBI:17138
relationship: is_enantiomer_of CHEBI:29052
relationship: has_functional_parent CHEBI:27975

[Term]
id: CHEBI:17378
name: D-glyceraldehyde
alt_id: CHEBI:21025
alt_id: CHEBI:39973
alt_id: CHEBI:4186
alt_id: CHEBI:12982
def: "A glyceraldehyde that has formula C3H6O3." []
synonym: "(2R)-2,3-dihydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-glyceraldehyde" EXACT [ChemIDplus:]
synonym: "D-2,3-dihydroxypropionaldehyde" EXACT [ChEBI:]
synonym: "D-aldotriose" EXACT [ChEBI:]
synonym: "D-glycerose" EXACT [ChEBI:]
synonym: "D-2,3-dihydroxypropanal" EXACT [ChEBI:]
synonym: "GLYCERALDEHYDE" EXACT [MSDchem:]
synonym: "D-Glyceraldehyde" EXACT [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-VKHMYHEABE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:453-17-8 "CAS Registry Number"
xref: Beilstein:1720474 "Beilstein Registry Number"
xref: Beilstein:5726453 "Beilstein Registry Number"
xref: ChemIDplus:453-17-8 "CAS Registry Number"
xref: MSDchem:3GR "MSDchem"
xref: KEGG COMPOUND:453-17-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00577 "KEGG COMPOUND"
xref: KEGG COMPOUND:367-47-5 "CAS Registry Number"
is_a: CHEBI:5445
relationship: is_enantiomer_of CHEBI:27975

[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" EXACT [KEGG COMPOUND:]
synonym: "D-glyceraldehyde 3-phosphate" EXACT [UniProt:]
synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-PRLLIMAUDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:591-57-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00118 "KEGG COMPOUND"
xref: Beilstein:1725007 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17378
is_a: CHEBI:17138
relationship: is_enantiomer_of CHEBI:48932

[Term]
id: CHEBI:17138
name: glyceraldehyde 3-phosphate
alt_id: CHEBI:14333
alt_id: CHEBI:5446
def: "An aldotriose phosphate that has formula C3H7O6P." []
synonym: "Glyzerinaldehyd-3-phosphat" EXACT [ChEBI:]
synonym: "gliceraldehido-3-fosfato" EXACT [ChEBI:]
synonym: "2-hydroxy-3-(phosphonooxy)propanal" EXACT [ChemIDplus:]
synonym: "Glycerinaldehyd-3-phosphat" EXACT [ChEBI:]
synonym: "glyceraldehyde-3-phosphate" EXACT [ChEBI:]
synonym: "glyceraldehyde 3-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "3-phosphoglyceraldehyde" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXJXRIRHZLFYRP-ZDKSUBDRCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:142-10-9 "CAS Registry Number"
xref: Beilstein:1725008 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00661 "KEGG COMPOUND"
xref: KEGG COMPOUND:142-10-9 "CAS Registry Number"
is_a: CHEBI:35142
relationship: has_functional_parent CHEBI:5445


[Term]
id: CHEBI:24387
name: glycolaldehydes
is_a: CHEBI:17478

[Term]
id: CHEBI:15976
name: 3-indoleglycolaldehyde
alt_id: CHEBI:11842
alt_id: CHEBI:1560
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 [UniProt:]
synonym: "3-Indoleglycolaldehyde" EXACT [KEGG COMPOUND:]
synonym: "3-indolylglycolaldehyde" EXACT [ChEBI:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)c1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKZDNWMDLGQXML-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03230 "KEGG COMPOUND"
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:14347
alt_id: CHEBI:24386
def: "A glycolaldehyde that has formula C2H4O2." []
synonym: "hydroxyacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycolaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2/c3-1-2-4/h1,4H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGCNASOHLSPBMP-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00266 "KEGG COMPOUND"
xref: KEGG COMPOUND:141-46-8 "CAS Registry Number"
is_a: CHEBI:24387

[Term]
id: CHEBI:24547
name: hexadecenal
is_a: CHEBI:17478

[Term]
id: CHEBI:24578
name: hexenal
is_a: CHEBI:17478

[Term]
id: CHEBI:19591
name: 2-hexenal
is_a: CHEBI:24578

[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:20030
name: 3-hexenal
is_a: CHEBI:24578

[Term]
id: CHEBI:23292
name: cis-3-hexenal
is_a: CHEBI:20030

[Term]
id: CHEBI:50413
name: hydroxyaldehyde
alt_id: CHEBI:5798
alt_id: CHEBI:24671
synonym: "hydroxyaldehydes" EXACT [ChEBI:]
synonym: "Hydroxyaldehyde" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06461 "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:13595
alt_id: CHEBI:1248
alt_id: CHEBI:19739
synonym: "2-oxo aldehydes" EXACT [ChEBI:]
synonym: "2-oxoaldehyde" EXACT [UniProt:]
synonym: "2-Oxoaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2HO2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00538 "KEGG COMPOUND"
is_a: CHEBI:24960

[Term]
id: CHEBI:17158
name: methylglyoxal
alt_id: CHEBI:25303
alt_id: CHEBI:6875
alt_id: CHEBI:14599
alt_id: CHEBI:385990
alt_id: CHEBI:11643
def: "A 2-oxo aldehyde that has formula C3H4O2." []
synonym: "2-oxopropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketopropionaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxopropionaldehyde" EXACT [ChemIDplus:]
synonym: "acetylformaldehyde" EXACT [ChemIDplus:]
synonym: "acetylformyl" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-propanedione" EXACT [NIST Chemistry WebBook:]
synonym: "CH3COCHO" EXACT [NIST Chemistry WebBook:]
synonym: "Pyruvaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Pyruvic aldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Ketopropionaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Oxopropanal" EXACT [KEGG COMPOUND:]
synonym: "Methylglyoxal" EXACT [KEGG COMPOUND:]
synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIJULSRZWUXGPQ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:78-98-8 "CAS Registry Number"
xref: Beilstein:906750 "Beilstein Registry Number"
xref: ChemIDplus:78-98-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00546 "KEGG COMPOUND"
xref: KEGG COMPOUND:78-98-8 "CAS Registry Number"
is_a: CHEBI:27659
is_a: CHEBI:26282

[Term]
id: CHEBI:51283
name: hydroxypyruvaldehyde phosphate
def: "A 2-oxo aldehyde that has formula C3H5O6P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZAAQWRNVFEKME-ZDKSUBDRCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16849 "KEGG COMPOUND"
is_a: CHEBI:27659


[Term]
id: CHEBI:46660
name: hydroxypyruvaldehyde
def: "A ketoaldotriose that has formula C3H4O3." []
synonym: "2,3-dihydroxyacrolein" EXACT [ChemIDplus:]
synonym: "3-hydroxy-2-oxopropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O3" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O3/c4-1-3(6)2-5/h1,5H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLPAWRLRMTZCSF-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:997-10-4 "CAS Registry Number"
xref: Beilstein:1901779 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(C)C1CCC(C)(O1)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPZQHCLBLRWNMJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1618572 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](C)[C@]1([H])CC[C@](C)(O1)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPZQHCLBLRWNMJ-LPEHRKFABE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:81967-88-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08498 "KEGG COMPOUND"
is_a: CHEBI:25038

[Term]
id: CHEBI:25074
name: long-chain aldehyde
is_a: CHEBI:17478

[Term]
id: CHEBI:17034
name: octadecanal
alt_id: CHEBI:7722
alt_id: CHEBI:14679
alt_id: CHEBI:25628
def: "An aldehyde that has formula C18H36O." []
synonym: "stearaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octadecanal" EXACT [KEGG COMPOUND:]
synonym: "octadecanal" EXACT [UniProt:]
synonym: "C18H36O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWWQKRXKHIRPJY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA06000098 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01838 "KEGG COMPOUND"
xref: KEGG COMPOUND:638-66-4 "CAS Registry Number"
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
alt_id: CHEBI:617995
def: "An aldehyde that has formula C10H14O." []
synonym: "p-mentha-1,8-dien-7-al" EXACT [NIST Chemistry WebBook:]
synonym: "perillic aldehyde" EXACT [ChemIDplus:]
synonym: "perillal" EXACT [NIST Chemistry WebBook:]
synonym: "4-(prop-1-en-2-yl)cyclohex-1-ene-1-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "perillylaldehyde" EXACT [ChEBI:]
synonym: "4-(1-methylethenyl)-1-cyclohexene1-carboxyaldehyde" EXACT [ChEBI:]
synonym: "perillyl aldehyde" EXACT [UniProt:]
synonym: "Perillyl aldehyde" EXACT [KEGG COMPOUND:]
synonym: "Perillaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C1=CCC(CC1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUMOYJJNUMEFDD-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2111-75-3 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102090010 "LIPID MAPS instance"
xref: UM-BBD:c0666 "UM-BBD compID"
xref: ChemIDplus:2111-75-3 "CAS Registry Number"
xref: KEGG COMPOUND:2111-75-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02576 "KEGG COMPOUND"
is_a: CHEBI:17478
relationship: has_role CHEBI:27311

[Term]
id: CHEBI:26282
name: propanals
is_a: CHEBI:17478

[Term]
id: CHEBI:18090
name: 3-aminopropanal
alt_id: CHEBI:11758
alt_id: CHEBI:19966
alt_id: CHEBI:1455
def: "A propanal that has formula C3H7NO." []
synonym: "3-Aminopropionaldehyde" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCXDJQZLDDHMGX-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1738024 "Beilstein Registry Number"
xref: ChemIDplus:352-92-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02229 "KEGG COMPOUND"
is_a: CHEBI:26282

[Term]
id: CHEBI:17871
name: 3-hydroxypropanal
alt_id: CHEBI:1552
alt_id: CHEBI:20078
alt_id: CHEBI:11835
def: "A propanal that has formula C3H6O2." []
synonym: "3-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxypropanal" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxypropanal" EXACT [UniProt:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKXKFZDCRYJKTF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00969 "KEGG COMPOUND"
xref: KEGG COMPOUND:2134-29-4 "CAS Registry Number"
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: "lactaldehyde" EXACT [UniProt:]
synonym: "2-Hydroxypropanal" EXACT [KEGG COMPOUND:]
synonym: "Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxypropionaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxypropionaldehyde" EXACT [ChEBI:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSABBBMNWQWLLU-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05999 "KEGG COMPOUND"
xref: KEGG COMPOUND:598-35-6 "CAS Registry Number"
is_a: CHEBI:26282

[Term]
id: CHEBI:17167
name: (R)-lactaldehyde
alt_id: CHEBI:18683
alt_id: CHEBI:11000
alt_id: CHEBI:340
def: "A lactaldehyde that has formula C3H6O2." []
synonym: "(2R)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lactaldehyde" EXACT [ChEBI:]
synonym: "D-2-hydroxypropionaldehyde" EXACT [ChEBI:]
synonym: "(R)-lactaldehyde" EXACT [ChEBI:]
synonym: "(R)-Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "D-Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "D-2-Hydroxypropionaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSABBBMNWQWLLU-GSVOUGTGBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00937 "KEGG COMPOUND"
is_a: CHEBI:18419

[Term]
id: CHEBI:18041
name: (S)-lactaldehyde
alt_id: CHEBI:421
alt_id: CHEBI:18782
alt_id: CHEBI:11064
alt_id: CHEBI:13130
def: "A lactaldehyde that has formula C3H6O2." []
synonym: "(2S)-2-hydroxypropanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Hydroxypropionaldehyde" EXACT [KEGG COMPOUND:]
synonym: "(S)-Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "L-Lactaldehyde" EXACT [KEGG COMPOUND:]
synonym: "L-2-hydroxypropionaldehyde" EXACT [ChEBI:]
synonym: "(S)-lactaldehyde" EXACT [ChEBI:]
synonym: "L-lactaldehyde" EXACT [ChEBI:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSABBBMNWQWLLU-VKHMYHEABI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:598-35-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00424 "KEGG COMPOUND"
is_a: CHEBI:18419

[Term]
id: CHEBI:17153
name: propanal
alt_id: CHEBI:41359
alt_id: CHEBI:8468
alt_id: CHEBI:26281
alt_id: CHEBI:14898
alt_id: CHEBI:116880
alt_id: CHEBI:45052
def: "A propanal that has formula C3H6O." []
synonym: "propionaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propanal" EXACT [KEGG COMPOUND:]
synonym: "Propionaldehyde" EXACT [KEGG COMPOUND:]
synonym: "propanal" EXACT [UniProt:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBBJYMSMWIIQGU-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00479 "KEGG COMPOUND"
xref: KEGG COMPOUND:123-38-6 "CAS Registry Number"
xref: ChEBI:c0207 "UM-BBD compID"
is_a: CHEBI:26282

[Term]
id: CHEBI:49017
name: 3-methylthiopropanal
alt_id: CHEBI:294255
def: "An alkyl sulfide that has formula C4H8OS." []
synonym: "beta-(Methylthio)propionaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "4-Thiapentanal" EXACT [ChemIDplus:]
synonym: "beta-(Methylmercapto)propionaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "3-(Methylthio)propanal" EXACT [ChemIDplus:]
synonym: "3-(Methylthio)propionaldehyde" EXACT [ChemIDplus:]
synonym: "3-(methylsulfanyl)propanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "methional" EXACT [ChemIDplus:]
synonym: "3-(Methylmercapto)propionaldehyde" EXACT [ChemIDplus:]
synonym: "C4H8OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSCCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLUWOWRTHNNBBU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3268-49-3 "CAS Registry Number"
xref: Beilstein:1739289 "Beilstein Registry Number"
relationship: has_role CHEBI:49023
relationship: has_functional_parent CHEBI:17153
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" EXACT [ChemIDplus:]
synonym: "alpha-methylpropionaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "isobutylaldehyde" EXACT [ChemIDplus:]
synonym: "isobutyric aldehyde" EXACT [ChemIDplus:]
synonym: "2-methylpropionaldehyde" EXACT [ChemIDplus:]
synonym: "C4H8O" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=O)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMIMRNSIRUDHCM-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1658 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:78-84-2 "CAS Registry Number"
xref: Beilstein:605330 "Beilstein Registry Number"
xref: ChemIDplus:78-84-2 "CAS Registry Number"
is_a: CHEBI:26282

[Term]
id: CHEBI:26643
name: semialdehyde
def: "Class of organic compounds containing one carboxy group and one aldehyde group." []
synonym: "Semialdehyd" EXACT [ChEBI:]
synonym: "semialdehydes" EXACT [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:13052
alt_id: CHEBI:6162
alt_id: CHEBI:21222
def: "An allysine that has formula C6H11NO3." []
synonym: "(2S)-2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxo-L-norleucine" EXACT [ChEBI:]
synonym: "2-AMINO-6-OXO-HEXANOIC ACID" EXACT [MSDchem:]
synonym: "L-2-Aminoadipate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "L-allysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-6-oxonorleucine" EXACT [ChEBI:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFXYTQPNNXGICT-RJFJIGAVDL" EXACT InChIKey [ChEBI:]
xref: MSDchem:DO2 "MSDchem"
xref: KEGG COMPOUND:C04076 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "4-amino-3,4-dideoxy-D-erythro-penturonic acid" EXACT [ChEBI:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C[C@@H](O)C=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCXUZPXOFFRGGP-GPEDANMJDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1706756 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05938 "KEGG COMPOUND"
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 that has formula C5H9NO3." []
synonym: "(2S)-2-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxo-L-norvaline" EXACT [ChEBI:]
synonym: "L-Glutamate gamma-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "L-Glutamate 5-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KABXUUFDPUOJMW-PLBDYLFSDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1704370 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01165 "KEGG COMPOUND"
xref: ChemIDplus:496-92-4 "CAS Registry Number"
is_a: CHEBI:24313

[Term]
id: CHEBI:41433
name: L-glutamic 5-semialdehyde residue
synonym: "4-CARBOXY-4-AMINOBUTANAL" EXACT [MSDchem:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
xref: MSDchem:CAB "MSDchem"
relationship: is_substituent_group_from CHEBI:17232
is_a: CHEBI:33708

[Term]
id: CHEBI:16319
name: 2-acetamido-5-oxopentanoic acid
alt_id: CHEBI:21551
alt_id: CHEBI:12461
alt_id: CHEBI:7152
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" EXACT [ChEBI:]
synonym: "N-acetyl-5-oxo-L-norvaline" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCPSFKBPHHBDAI-CYLIUNMQDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01250 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "N-(3-carboxypropanoyl)-5-oxo-L-norvaline" EXACT [ChEBI:]
synonym: "N-Succinyl-L-glutamate 5-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTOKIEIBKARFSZ-UGJBYWLCDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05932 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58520
is_a: CHEBI:24313

[Term]
id: CHEBI:18051
name: L-aspartic 4-semialdehyde
alt_id: CHEBI:6194
alt_id: CHEBI:21245
alt_id: CHEBI:13087
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOSWPDPVFBCLSY-GFBCBKCJDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00441 "KEGG COMPOUND"
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:11937
alt_id: CHEBI:20292
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" EXACT [ChEBI:]
synonym: "4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=C\\C=O)\\C=C(\\O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNEGJFDTWWXQES-LFFXOZHPDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04796 "KEGG COMPOUND"
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 [KEGG COMPOUND:]
synonym: "N[C@@H](C\\C(C=O)=C\\C=C(\\O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAPFPZKGGMKELA-JALMMGLNDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04797 "KEGG COMPOUND"
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:19973
alt_id: CHEBI:11762
def: "A carboxy-2-hydroxymuconate semialdehyde that has formula C7H6O6." []
synonym: "2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Carboxy-2-hydroxymuconate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\C(C(O)=O)=C(\\O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTJJMXJJLLAWNP-YOSPZIEXDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04480 "KEGG COMPOUND"
is_a: CHEBI:23022

[Term]
id: CHEBI:18046
name: 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde
alt_id: CHEBI:20325
alt_id: CHEBI:11966
alt_id: CHEBI:1793
alt_id: CHEBI:11968
def: "A carboxy-2-hydroxymuconate semialdehyde that has formula C7H6O6." []
synonym: "(2E,4E)-2-hydroxy-4-(2-oxoethylidene)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-4-carboxymuconate semialdehyde" EXACT [ChEBI:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [ChEBI:]
synonym: "4-Carboxy-2-hydroxymuconate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "4-Carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C/C(=C\\C=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOMOLPRSDGXHCY-CMIKGJDQDO" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0192 "UM-BBD compID"
xref: KEGG COMPOUND:C04484 "KEGG COMPOUND"
xref: KEGG COMPOUND:28345-81-5 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3-formylpropionic acid" EXACT [ChemIDplus:]
synonym: "semialdehyde succinique" EXACT [ChEBI:]
synonym: "3-formylpropanoic acid" EXACT [ChemIDplus:]
synonym: "succinic acid semialdehyde" EXACT [ChemIDplus:]
synonym: "beta-formylpropionic acid" EXACT [ChemIDplus:]
synonym: "4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "succinic semialdehyde" EXACT [UniProt:]
synonym: "Succinate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "Succinic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIUJIQZEACWQSV-BRMMOCHJCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1745187 "Beilstein Registry Number"
xref: KEGG COMPOUND:692-29-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00232 "KEGG COMPOUND"
xref: UM-BBD:c0311 "UM-BBD compID"
xref: ChemIDplus:692-29-5 "CAS Registry Number"
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:27029
alt_id: CHEBI:11586
alt_id: CHEBI:1129
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: "trans,cis-5-carboxymethyl-2-hydroxymuconate semialdehyde" EXACT [ChEBI:]
synonym: "5-Carboxymethyl-2-hydroxymuconate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-5-carboxymethylmuconate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "5-Carboxymethyl-2-hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(\\CC(O)=O)=C/C=C(\\O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLXIEJRQAIHYPN-WYQQNFOKDW" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0305 "UM-BBD compID"
xref: KEGG COMPOUND:C04642 "KEGG COMPOUND"
xref: KEGG COMPOUND:2461-62-3 "CAS Registry Number"
is_a: CHEBI:38436


[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" EXACT [IUPAC:]
synonym: "cis,trans-4-hydroxymuconic semialdehyde" EXACT [ChEBI:]
synonym: "4-hydroxymuconic semialdehyde" EXACT [UniProt:]
synonym: "cis,trans-4-Hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(O)=C\\C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/b2-1-,5-3+/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJOJKLHNRGFVOS-DEQYAWIXDD" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0262 "UM-BBD compID"
xref: KEGG COMPOUND:C06603 "KEGG COMPOUND"
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 that has formula C6H6O4." []
synonym: "2-hydroxy-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxymuconic semialdehyde" EXACT [ChEBI:]
synonym: "2-Hydroxymuconate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxymuconic semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C\\C=C(/O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGLCZTRXNNGESL-UHWZKSDUDJ" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0107 "UM-BBD compID"
xref: KEGG COMPOUND:3270-98-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00682 "KEGG COMPOUND"
is_a: CHEBI:38436


[Term]
id: CHEBI:28027
name: 2-hydroxy-5-methyl-cis,cis-muconic semialdehyde
alt_id: CHEBI:19614
alt_id: CHEBI:1131
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c1-5(4-8)2-3-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/b5-2-,6-3+/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADNFTGVUUFRKSK-WSPPSBGWDQ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C06760 "KEGG COMPOUND"
is_a: CHEBI:38436

[Term]
id: CHEBI:15745
name: 2-aminomuconic 6-semialdehyde
alt_id: CHEBI:19474
alt_id: CHEBI:11526
alt_id: CHEBI:11525
alt_id: CHEBI:1022
def: "A muconic semialdehyde that has formula C6H7NO3." []
synonym: "(2E,4Z)-2-amino-6-oxohexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminomuconic semialdehyde" EXACT [ChEBI:]
synonym: "2-Aminomuconate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Aminomuconate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)\\C=C/C=C(/N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCGTZPZKJPTAEP-DEQYAWIXDU" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0318 "UM-BBD compID"
xref: KEGG COMPOUND:C03824 "KEGG COMPOUND"
is_a: CHEBI:38436


[Term]
id: CHEBI:19448
name: 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid
def: "An amino dicarboxylic acid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-QIQUEDJNCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1950054 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:22958
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" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-(3-oxoprop-1-en-1-yl)but-2-enedioate" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-carboxymuconate semialdehyde" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KACPVQQHDVBVFC-UXTXMXJTDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04409 "KEGG COMPOUND"
is_a: CHEBI:19448
relationship: is_conjugate_acid_of CHEBI:994

[Term]
id: CHEBI:28642
name: 5-chloro-2-hydroxymuconic semialdehyde
alt_id: CHEBI:2042
alt_id: CHEBI:20558
is_a: CHEBI:36683
is_a: CHEBI:38436

[Term]
id: CHEBI:39153
name: 5-oxopentanoic acid
alt_id: CHEBI:2115
alt_id: CHEBI:39151
def: "An oxopentanoic acid that has formula C5H8O3." []
synonym: "Glutarate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "5-Oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "4-formylbutyric acid" EXACT [ChemIDplus:]
synonym: "5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxovaleric acid" EXACT [ChEBI:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBKPPDYGFUZOAJ-QDQILVOLCV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060161 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03273 "KEGG COMPOUND"
xref: ChemIDplus:5746-02-1 "CAS Registry Number"
xref: Beilstein:1747012 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:16120
is_a: CHEBI:26643
is_a: CHEBI:25799

[Term]
id: CHEBI:17960
name: 3-oxopropanoic acid
alt_id: CHEBI:1651
def: "A semialdehyde that has formula C3H4O3." []
synonym: "formylacetic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAKURXIZZOAYBC-JSWHHWTPCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1741700 "Beilstein Registry Number"
xref: Gmelin:164397 "Gmelin Registry Number"
xref: ChemIDplus:926-61-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00222 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:26643
relationship: is_conjugate_acid_of CHEBI:33190

[Term]
id: CHEBI:17130
name: 10-oxodecanoic acid
alt_id: CHEBI:19116
alt_id: CHEBI:707
alt_id: CHEBI:11307
def: "A semialdehyde that has formula C10H18O3." []
synonym: "10-hydroxycapric acid" EXACT [ChEBI:]
synonym: "10-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-formylnonanoic acid" EXACT [ChemIDplus:]
synonym: "10-Oxodecanoate" EXACT [KEGG COMPOUND:]
synonym: "10-oxodecanoic acid" EXACT [UniProt:]
synonym: "C10H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYURGFQVSMALOD-XWKXFZRBCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1766800 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01060078 "LIPID MAPS instance"
xref: ChemIDplus:5578-80-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02217 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30813
is_a: CHEBI:35871
is_a: CHEBI:26643


[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" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-ketoacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "oxoethanoic acid" EXACT [ChemIDplus:]
synonym: "Glyoxylsaeure" EXACT [ChEBI:]
synonym: "oxoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxalaldehydic acid" EXACT [ChemIDplus:]
synonym: "Glyoxalsaeure" EXACT [ChEBI:]
synonym: "GLYOXYLIC ACID" EXACT [MSDchem:]
synonym: "Glyoxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Glyoxylate" EXACT [KEGG COMPOUND:]
synonym: "Glyoxalate" EXACT [KEGG COMPOUND:]
synonym: "C2H2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHLFWLYXYJOTON-JLSKMEETCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:298-12-4 "CAS Registry Number"
xref: Beilstein:741891 "Beilstein Registry Number"
xref: Gmelin:25752 "Gmelin Registry Number"
xref: MSDchem:GLV "MSDchem"
xref: ChemIDplus:298-12-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00048 "KEGG COMPOUND"
xref: KEGG COMPOUND:298-12-4 "CAS Registry Number"
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:39582
alt_id: CHEBI:190585
alt_id: CHEBI:10323
alt_id: CHEBI:25993
synonym: "alpha-ketophenylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxo-2-phenylacetic acid" EXACT [ChemIDplus:]
synonym: "oxo(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzeneglyoxylic acid" EXACT [ChemIDplus:]
synonym: "2-phenylethanoic acid" RELATED [ChemIDplus:]
synonym: "BENZOYL-FORMIC ACID" EXACT [MSDchem:]
synonym: "Benzoylformate" EXACT [KEGG COMPOUND:]
synonym: "alpha-Oxo-benzeneacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Phenylglyoxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Benzoylformic acid" EXACT [KEGG COMPOUND:]
synonym: "Phenylglyoxylate" EXACT [KEGG COMPOUND:]
synonym: "C8H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAQJJMHZNSSFSM-KZFATGLACS" EXACT InChIKey [ChEBI:]
xref: Gmelin:102031 "Gmelin Registry Number"
xref: Beilstein:606718 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:611-73-4 "CAS Registry Number"
xref: MSDchem:173 "MSDchem"
xref: KEGG COMPOUND:C02137 "KEGG COMPOUND"
xref: KEGG COMPOUND:611-73-4 "CAS Registry Number"
xref: ChemIDplus:611-73-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16891
relationship: is_conjugate_acid_of CHEBI:36656

[Term]
id: CHEBI:50117
name: phenylglyoxylyl-CoA
def: "An acyl-CoA compound having a phenylglyoxylyl group attached to the sulphur atom." []
synonym: "Phenylglyoxylyl-CoA" EXACT [KEGG COMPOUND:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FISPFQWSJIRGHD-TXSDHFQQDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15524 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:18280
is_a: CHEBI:17984


[Term]
id: CHEBI:28719
name: 4-hydroxyphenylglyoxylic acid
alt_id: CHEBI:12000
alt_id: CHEBI:20424
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" EXACT [ChemIDplus:]
synonym: "4-hydroxybenzoylformate" EXACT [ChEBI:]
synonym: "4-hydroxyphenylglyoxylate" RELATED [ChEBI:]
synonym: "4-Hydroxyphenylglyoxylate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxybenzoylformate" EXACT [KEGG COMPOUND:]
synonym: "C8H6O4" RELATED FORMULA [ChEBI:]
synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXFJZKUFXHWWAJ-WXRBYKJCCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15573-67-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03590 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16891
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" EXACT [ChEBI:]
synonym: "C2HO3R" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)O[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:16891

[Term]
id: CHEBI:53275
name: ethyl glyoxylate
def: "The ethyl ester of glyoxylic acid." []
synonym: "2-oxoacetic acid, ethyl ester" EXACT [ChemIDplus:]
synonym: "ethyl oxoacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-2-7-4(6)3-5/h3H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBPFRRFGLYGEJI-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:924-44-7 "CAS Registry Number"
xref: Beilstein:1209486 "Beilstein Registry Number"
is_a: CHEBI:53274

[Term]
id: CHEBI:27821
name: (S)-methylmalonaldehydic acid
alt_id: CHEBI:18789
alt_id: CHEBI:427
def: "A 2-methyl-3-oxopropanoic acid that has formula C4H6O3." []
synonym: "(2S)-2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Methylmalonate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](C=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOKUMXABRRXHAR-KIBXGKIZDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4364493 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06002 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:16256
is_a: CHEBI:26643

[Term]
id: CHEBI:17717
name: sulfoacetaldehyde
alt_id: CHEBI:26824
alt_id: CHEBI:11657
alt_id: CHEBI:15140
alt_id: CHEBI:9345
def: "An organosulfonic acid that has formula C2H4O4S." []
synonym: "2-oxoethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfoacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Sulfoacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C2H4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTJIXCMSHWPJJE-JLSKMEETCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32797-12-9 "CAS Registry Number"
xref: KEGG COMPOUND:32797-12-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00593 "KEGG COMPOUND"
is_a: CHEBI:33551

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:13427
alt_id: CHEBI:24974
alt_id: CHEBI:6127
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" EXACT [ChEBI:]
synonym: "Keton" EXACT [ChEBI:]
synonym: "ketone" EXACT [UniProt:]
synonym: "ketones" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketones" RELATED [ChEBI:]
synonym: "Ketone" EXACT [KEGG COMPOUND:]
synonym: "R-CO-R'" EXACT [KEGG COMPOUND:]
synonym: "COR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C00709 "KEGG COMPOUND"
xref: KEGG COMPOUND:C01450 "KEGG COMPOUND"
is_a: CHEBI:36586

[Term]
id: CHEBI:6123
name: ketanserin
alt_id: CHEBI:103683
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" EXACT INN [ChemIDplus:]
synonym: "ketanserine" EXACT INN [ChemIDplus:]
synonym: "ketanserinum" EXACT INN [ChemIDplus:]
synonym: "3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione" EXACT [IUPHAR:]
synonym: "Ketanserin" EXACT [KEGG COMPOUND:]
synonym: "C22H22FN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2ccccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPCCSQOGAWCVBH-LQFNOIFHCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4913068 "Beilstein Registry Number"
xref: Patent:US4335127 "Patent"
xref: KEGG DRUG:D02363 "KEGG DRUG"
xref: KEGG COMPOUND:C07464 "KEGG COMPOUND"
xref: Patent:EP13612 "Patent"
xref: ChemIDplus:74050-98-9 "CAS Registry Number"
xref: KEGG COMPOUND:74050-98-9 "CAS Registry Number"
is_a: CHEBI:38530
is_a: CHEBI:36588
is_a: CHEBI:26151
is_a: CHEBI:37143
is_a: CHEBI:17087
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35554

[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" EXACT [Patent:]
synonym: "C16H24O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1CCC(=CC1)C1CC=C(C)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JASOUWGPTSAWIG-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
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" EXACT [Patent:]
synonym: "C16H24O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C1CCC=C(C1)C1CC=C(C)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HACJETWNWTXEIC-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
is_a: CHEBI:17087
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:44241
name: metyrapone
alt_id: CHEBI:44238
alt_id: CHEBI:6911
alt_id: CHEBI:186284
def: "A ketone that has formula C14H14N2O." []
synonym: "metirapona" EXACT INN [ChemIDplus:]
synonym: "Metopirone" EXACT BRAND_NAME [DrugBank:]
synonym: "metyraponum" EXACT INN [ChemIDplus:]
synonym: "metyrapone" RELATED INN [ChemIDplus:]
synonym: "Metopiron" EXACT BRAND_NAME [DrugBank:]
synonym: "METYRAPONE" EXACT [MSDchem:]
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)(c1cccnc1)C(=O)c2cccnc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJLBFSROUSIWMA-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Patent:US2966493 "Patent"
xref: DrugBank:DB01011 "DrugBank"
xref: MSDchem:MYT "MSDchem"
xref: KEGG COMPOUND:54-36-4 "CAS Registry Number"
xref: ChemIDplus:54-36-4 "CAS Registry Number"
xref: KEGG DRUG:D00410 "KEGG DRUG"
xref: Beilstein:163023 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07205 "KEGG COMPOUND"
is_a: CHEBI:17087
relationship: has_role CHEBI:23924
relationship: has_role CHEBI:33295

[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" EXACT INN [ChEBI:]
synonym: "propiomazine" RELATED INN [ChEBI:]
synonym: "propiomazinum" EXACT INN [ChEBI:]
synonym: "10-(2-Dimethylaminopropyl)-2-propionylphenothiazine" EXACT [ChemIDplus:]
synonym: "3-Propionyl-10-dimethylaminoisopropylphenothiazine" EXACT [ChemIDplus:]
synonym: "2-Propionyl-10-(2-(dimethylamino)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVOIBTBFPOZKGP-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:362-29-8 "CAS Registry Number"
xref: DrugBank:DB00777 "DrugBank"
xref: KEGG DRUG:D02361 "KEGG DRUG"
xref: Beilstein:39712 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07405 "KEGG COMPOUND"
xref: Patent:FR1176919 "Patent"
is_a: CHEBI:38093
is_a: CHEBI:17087
is_a: CHEBI:32863
relationship: has_role CHEBI:37930
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:35717

[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:13880
alt_id: CHEBI:3031
alt_id: CHEBI:22724
alt_id: CHEBI:418924
def: "A benzoin that has formula C14H12O2." []
synonym: "2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoin" EXACT [UniProt:]
synonym: "2-Hydroxy-1,2-diphenylethanone" EXACT [KEGG COMPOUND:]
synonym: "Benzoin" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-1,2-diphenylethanone" RELATED [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(c1ccccc1)C(=O)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISAOCJYIOMOJEB-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01408 "KEGG COMPOUND"
xref: KEGG COMPOUND:119-53-9 "CAS Registry Number"
is_a: CHEBI:51586
relationship: has_role CHEBI:35703

[Term]
id: CHEBI:51509
name: (R)-benzoin
def: "A benzoin that has formula C14H12O2." []
synonym: "(R)-(-)-benzoin" EXACT [ChEBI:]
synonym: "(2R)-2-hydroxy-1,2-diphenylethanone" EXACT [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](c1ccccc1)C(=O)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISAOCJYIOMOJEB-CYBMUJFWBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3200191 "Beilstein Registry Number"
is_a: CHEBI:17682
relationship: is_enantiomer_of CHEBI:51510

[Term]
id: CHEBI:51510
name: (S)-benzoin
def: "A benzoin that has formula C14H12O2." []
synonym: "(S)-(+)-benzoin" EXACT [ChEBI:]
synonym: "(2S)-2-hydroxy-1,2-diphenylethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](c1ccccc1)C(=O)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISAOCJYIOMOJEB-ZDUSSCGKBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2211318 "Beilstein Registry Number"
is_a: CHEBI:17682
relationship: is_enantiomer_of CHEBI:51509

[Term]
id: CHEBI:51690
name: enaminone
def: "A compound containing a conjugated system of an amine, an alkene and a ketone." []
synonym: "enaminones" EXACT [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" EXACT [ChemIDplus:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC(N)=CC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSLAYKKXCYSJSF-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1118-66-7 "CAS Registry Number"
xref: Beilstein:1209344 "Beilstein Registry Number"
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: "C\\C(N)=C\\C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSLAYKKXCYSJSF-ARJAWSKDBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1699705 "Beilstein Registry Number"
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: "C\\C(N)=C/C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSLAYKKXCYSJSF-ONEGZZNKBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2322290 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H13NO2/c1-9(13-10(2)14)8-12(15)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIXULBRIODGJKN-NDKGDYFDCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1137-97-9 "CAS Registry Number"
xref: Beilstein:2095732 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIXULBRIODGJKN-BXRLLMIADB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2720347 "Beilstein Registry Number"
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 aldehydic C=O function is conjugated to an unsaturated C-C bond at the alpha,beta position." []
synonym: "alpha,beta-unsaturated ketones" EXACT [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 aldehydic C=O function is conjugated to a C=C double bond at the alpha,beta position." []
synonym: "enones" EXACT [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])C([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:51721

[Term]
id: CHEBI:26153
name: p-menthadien-3-one
relationship: has_role CHEBI:27311
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" EXACT [ChemIDplus:]
synonym: "p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-isopropenyl-3-methyl-2-cyclohexen-1-one" EXACT [NIST Chemistry WebBook:]
synonym: "3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-one" EXACT [NIST Chemistry WebBook:]
synonym: "isopiperitenone" EXACT [UniProt:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC(C)=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEZLYIWMVRUIKT-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6890729 "Beilstein Registry Number"
xref: Beilstein:1935030 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:529-01-1 "CAS Registry Number"
xref: ChemIDplus:529-01-1 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(-)-Isopiperitenone" EXACT [KEGG COMPOUND:]
synonym: "(-)-isopiperitenone" EXACT [ChEBI:]
synonym: "(-)-isoperitenone" EXACT [UniProt:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(C)=CC1=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEZLYIWMVRUIKT-SECBINFHBR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090009 "LIPID MAPS instance"
xref: Beilstein:5849572 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02485 "KEGG COMPOUND"
xref: KEGG COMPOUND:80995-97-7 "CAS Registry Number"
xref: UM-BBD:c0671 "UM-BBD compID"
xref: LIPID MAPS:LMPR01020030 "LIPID MAPS instance"
relationship: is_enantiomer_of CHEBI:6041
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: "Isopiperitenone" EXACT [KEGG COMPOUND:]
synonym: "(4S)-p-mentha-1,8-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(C)=CC1=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEZLYIWMVRUIKT-VIFPVBQEBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5247310 "Beilstein Registry Number"
xref: Beilstein:2613177 "Beilstein Registry Number"
xref: KEGG COMPOUND:529-01-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02289 "KEGG COMPOUND"
is_a: CHEBI:50110
relationship: is_enantiomer_of CHEBI:15408

[Term]
id: CHEBI:17304
name: piperitenone
alt_id: CHEBI:26152
alt_id: CHEBI:14842
alt_id: CHEBI:8239
alt_id: CHEBI:181574
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 [UniProt:]
synonym: "Piperitenone" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)C(CC1)=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKZQJZIFODOLFR-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6717316 "Beilstein Registry Number"
xref: ChemIDplus:491-09-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01951 "KEGG COMPOUND"
xref: KEGG COMPOUND:491-09-8 "CAS Registry Number"
is_a: CHEBI:26153

[Term]
id: CHEBI:26381
name: p-menth-4(8)-en-3-one
def: "An enone that has formula C10H16O." []
synonym: "5-Methyl-2-(1-methylethylidene)cyclohexanone" EXACT [ChemIDplus:]
synonym: "(+-)-Pulegone" EXACT [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" EXACT [ChemIDplus:]
synonym: "p-menth-4(8)-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Isopropylidene-4-methyl-2-cyclohexanone" EXACT [ChemIDplus:]
synonym: "4(8)-p-Menthen-3-one" EXACT [ChemIDplus:]
synonym: "5-Methyl-2-isopropylidenecyclohexanone" EXACT [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(C(=O)C1)=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZGWDASTMWDZIW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15932-80-6 "CAS Registry Number"
relationship: has_role CHEBI:27311
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" EXACT [ChemIDplus:]
synonym: "d-Pulegone" EXACT [ChemIDplus:]
synonym: "(+)-(R)-Pulegone" EXACT [ChemIDplus:]
synonym: "(5R)-2-isopropylidene-5-methylcyclohexanone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZGWDASTMWDZIW-MRVPVSSYBS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090025 "LIPID MAPS instance"
xref: ChemIDplus:89-82-7 "CAS Registry Number"
xref: KEGG COMPOUND:89-82-7 "CAS Registry Number"
xref: KEGG COMPOUND:C09893 "KEGG COMPOUND"
is_a: CHEBI:26381

[Term]
id: CHEBI:15403
name: (+)-sabinone
alt_id: CHEBI:18455
alt_id: CHEBI:10764
alt_id: CHEBI:46
def: "An enone 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 [UniProt:]
synonym: "(+)-Sabinone" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBLWMCQDAGOTPV-SCZZXKLOBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01868 "KEGG COMPOUND"
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" EXACT [UniProt:]
synonym: "D-2,3-Diketo 4-deoxy-epi-inositol" EXACT [KEGG COMPOUND:]
synonym: "(4R,5S,6R)-2,4,5,6-tetrahydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "DKDI" EXACT [KEGG COMPOUND:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHPMNQOQULEBNK-CJPQEGFPBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06891 "KEGG COMPOUND"
xref: Beilstein:4987708 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15977
is_a: CHEBI:48953
relationship: is_tautomer_of CHEBI:28446
is_a: CHEBI:51689
relationship: is_conjugate_acid_of CHEBI:58691

[Term]
id: CHEBI:18429
name: dehydrovomifoliol
alt_id: CHEBI:18465
alt_id: CHEBI:11088
alt_id: CHEBI:70
def: "A fenchane monoterpenoid that has formula C13H18O3." []
synonym: "(6RS)-6-hydroxy-9-apo-epsilon-carotene-3,9-dione" EXACT [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" EXACT [ChEBI:]
synonym: "6-hydroxy-3-oxo-alpha-ionone" EXACT [ChEBI:]
synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionone" EXACT [KEGG COMPOUND:]
synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJRYPZMXNLLZFH-AATRIKPKBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2050826 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04223 "KEGG COMPOUND"
is_a: CHEBI:36739
is_a: CHEBI:51689

[Term]
id: CHEBI:4372
name: (6S)-dehydrovomifoliol
alt_id: CHEBI:604877
alt_id: CHEBI:546631
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" EXACT [IUBMB:]
synonym: "(6S)-6-hydroxy-3-oxo-alpha-ionone" EXACT [UniProt:]
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" EXACT [KEGG COMPOUND:]
synonym: "C13H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJRYPZMXNLLZFH-URWSZGRFBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:15764-81-5 "CAS Registry Number"
xref: Beilstein:2050827 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02533 "KEGG COMPOUND"
is_a: CHEBI:18429
relationship: is_enantiomer_of CHEBI:49177

[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" EXACT [ChEBI:]
synonym: "C13H18O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\[C@]1(O)C(C)=CC(=O)CC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJRYPZMXNLLZFH-GFUIURDCBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:4415879 "Beilstein Registry Number"
is_a: CHEBI:18429
relationship: is_enantiomer_of CHEBI:4372

[Term]
id: CHEBI:49252
name: 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one
def: "An enone that has formula C6H10O3S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CILXJJLQPTUUSS-XQRVVYSFBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15606 "KEGG COMPOUND"
is_a: CHEBI:22327
is_a: CHEBI:51689


[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" EXACT [ChemIDplus:]
synonym: "C18H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBTNVRPIHJRBCI-LUXGDSJYBQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15342640 "PubMed citation"
xref: Beilstein:2052829 "Beilstein Registry Number"
xref: ChemIDplus:85354-07-0 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRDJTOVRIHGKNU-ZWERVMMHBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2019740 "Beilstein Registry Number"
xref: ChemIDplus:3604-90-8 "CAS Registry Number"
xref: CiteXplore:10917914 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDBIWYOLPQXSTF-JLTXGRSLBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3185633 "Beilstein Registry Number"
xref: CiteXplore:10917914 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "TMCHB" RELATED [ChemIDplus:]
synonym: "4-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one" EXACT [ChemIDplus:]
synonym: "alpha-Damascone" EXACT [ChemIDplus:]
synonym: "1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRIGTVCBMUKRSL-FNORWQNLBZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3180787 "PubMed citation"
xref: Beilstein:2208707 "Beilstein Registry Number"
xref: ChemIDplus:43052-87-5 "CAS Registry Number"
is_a: CHEBI:51689
relationship: has_role CHEBI:48318

[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" EXACT [ChemIDplus:]
synonym: "Methyl beta-styryl ketone" EXACT [ChEBI:]
synonym: "(3E)-4-phenylbut-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzylidene acetone" EXACT [ChemIDplus:]
synonym: "Benzalacetone" EXACT [ChemIDplus:]
synonym: "Benzalaceton" EXACT [ChemIDplus:]
synonym: "4-Phenyl-3-buten-2-one" EXACT [ChemIDplus:]
synonym: "Acetocinnamone" EXACT [ChemIDplus:]
synonym: "Styryl methyl ketone" EXACT [ChemIDplus:]
synonym: "Methyl styryl ketone" EXACT [ChemIDplus:]
synonym: "(E)-4-Phenyl-but-3-en-2-one" EXACT [ChEMBL:]
synonym: "BENZ" EXACT [ChEBI:]
synonym: "Benzilideneacetone" EXACT [ChemIDplus:]
synonym: "2-Phenylvinyl methyl ketone" EXACT [ChemIDplus:]
synonym: "Methyl 2-phenylvinyl ketone" EXACT [ChemIDplus:]
synonym: "C10H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWHOZHOGCMHOBV-BQYQJAHWBQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:122-57-6 "CAS Registry Number"
xref: ChemIDplus:122-57-6 "CAS Registry Number"
xref: CiteXplore:3918942 "PubMed citation"
xref: Beilstein:742046 "Beilstein Registry Number"
is_a: CHEBI:51689

[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" EXACT [ChEBI:]
synonym: "[*]C#CC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:51721

[Term]
id: CHEBI:3369
name: capillin
def: "A ynone that has formula C12H8O." []
synonym: "Capillin" EXACT [KEGG COMPOUND:]
synonym: "1-phenylhexa-2,4-diyn-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Hexadiynophenone" EXACT [ChemIDplus:]
synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC#CC#CC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAZOKRUZEQERLH-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:495-74-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:495-74-9 "CAS Registry Number"
xref: KEGG COMPOUND:495-74-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08398 "KEGG COMPOUND"
xref: Beilstein:1865168 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H8O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)C#Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPEUQDJSUFHFQP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:878583 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1817-57-8 "CAS Registry Number"
xref: ChemIDplus:1817-57-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12O2/c1-7(6-9)4-3-5-8(2)10/h3-5,9H,6H2,1-2H3/b5-3+,7-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZHVRQOHHDVSOA-HJIKTHEYBG" EXACT 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" EXACT [ChEBI:]
synonym: "haloketones" EXACT [ChEBI:]
synonym: "halogenoketones" EXACT [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" EXACT [ChEBI:]
synonym: "alpha-halogenoketone" EXACT [ChEBI:]
synonym: "alpha-halogenoketones" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:51840
is_a: CHEBI:51839

[Term]
id: CHEBI:51844
name: 2-chloro-3',4'-dihydroxyacetophenone
alt_id: CHEBI:269841
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" EXACT [ChEBI:]
synonym: "C8H7ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(cc1O)C(=O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWTJEJCZJFZKEL-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-40-1 "CAS Registry Number"
is_a: CHEBI:51841
is_a: CHEBI:22187

[Term]
id: CHEBI:47220
name: chloroacetone
def: "An alpha-chloroketone that has formula C3H5ClO." []
synonym: "CHLOROACETONE" EXACT [MSDchem:]
synonym: "1-Chloro-2-ketopropane" EXACT [ChemIDplus:]
synonym: "alpha-Chloroacetone" EXACT [NIST Chemistry WebBook:]
synonym: "Monochloroacetone" EXACT [ChemIDplus:]
synonym: "1-Chloro-2-propanone" EXACT [ChemIDplus:]
synonym: "1-chloropropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetonyl chloride" EXACT [ChemIDplus:]
synonym: "Chloromethyl methyl ketone" EXACT [ChemIDplus:]
synonym: "Chloropropanone" EXACT [ChemIDplus:]
synonym: "3-Chloro-2-propanone" EXACT [ChemIDplus:]
synonym: "C3H5ClO" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5ClO/c1-3(5)2-4/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BULLHNJGPPOUOX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78-95-5 "CAS Registry Number"
xref: Beilstein:605369 "Beilstein Registry Number"
xref: MSDchem:ATO "MSDchem"
xref: NIST Chemistry WebBook:78-95-5 "CAS Registry Number"
is_a: CHEBI:51841
relationship: has_functional_parent CHEBI:15347

[Term]
id: CHEBI:9642
name: N-tosyl-L-phenylalanyl chloromethyl ketone
alt_id: CHEBI:195707
def: "The N-tosyl derivative of L-phenylalanyl chloromethyl ketone." []
synonym: "L-1-Tosylamido-2-phenylethyl chloromethyl ketone" EXACT [ChemIDplus:]
synonym: "Tos-Phe-CH2Cl" EXACT [KEGG COMPOUND:]
synonym: "TPCK" EXACT [KEGG COMPOUND:]
synonym: "N-Tosyl-L-phenylalanyl chloromethyl ketone" EXACT [KEGG COMPOUND:]
synonym: "Tosylphenylalanyl chloromethyl ketone" EXACT [ChemIDplus:]
synonym: "l-N-(alpha-(Chloroacetyl)phenethyl)-p-toluenesulfonamide" EXACT [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" EXACT [ChemIDplus:]
synonym: "C17H18ClNO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQUQNUAYKLCRME-INIZCTEOBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02088 "KEGG COMPOUND"
xref: ChemIDplus:402-71-1 "CAS Registry Number"
xref: KEGG COMPOUND:402-71-1 "CAS Registry Number"
xref: Beilstein:6895141 "Beilstein Registry Number"
is_a: CHEBI:47220
is_a: CHEBI:35358
relationship: has_part CHEBI:32496
relationship: has_role CHEBI:22333
relationship: has_role CHEBI:48353

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Acetonyl bromide" EXACT [ChemIDplus:]
synonym: "Monobromoacetone" EXACT [ChemIDplus:]
synonym: "1-bromopropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromomethyl methyl ketone" EXACT [ChemIDplus:]
synonym: "alpha-Bromoacetone" EXACT [NIST Chemistry WebBook:]
synonym: "C3H5BrO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5BrO/c1-3(5)2-4/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQFAIAKCILWQPZ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:741886 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:598-31-2 "CAS Registry Number"
xref: ChemIDplus:598-31-2 "CAS Registry Number"
is_a: CHEBI:51843
relationship: has_functional_parent CHEBI:15347

[Term]
id: CHEBI:51846
name: phenacyl bromide
alt_id: CHEBI:269757
def: "An alpha-bromoketone that has formula C8H7BrO." []
synonym: "2-Bromoacetophenone" EXACT [ChemIDplus:]
synonym: "omega-Bromoacetophenone" EXACT [NIST Chemistry WebBook:]
synonym: "Bromomethyl phenyl ketone" EXACT [ChemIDplus:]
synonym: "alpha-Bromoacetophenone" EXACT [NIST Chemistry WebBook:]
synonym: "2-bromo-1-phenylethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7BrO" RELATED FORMULA [ChemIDplus:]
synonym: "BrCC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIGACIXOYTUXAW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:70-11-1 "CAS Registry Number"
xref: ChemIDplus:70-11-1 "CAS Registry Number"
xref: Beilstein:606474 "Beilstein Registry Number"
is_a: CHEBI:51843
is_a: CHEBI:22187

[Term]
id: CHEBI:51840
name: chloroketone
def: "A ketone containing a chloro substituent." []
synonym: "chloroketones" EXACT [ChEBI:]
is_a: CHEBI:51838

[Term]
id: CHEBI:51842
name: bromoketone
def: "A ketone containing a bromo substituent." []
synonym: "bromoketones" EXACT [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" EXACT [ChEBI:]
synonym: "keto ester" EXACT [ChEBI:]
synonym: "keto-ester" EXACT [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" EXACT [ChEBI:]
synonym: "alpha-keto ester" EXACT [ChEBI:]
synonym: "alpha-ketoesters" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "methyl 2-oxopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl 2-oxopropionate" EXACT [ChemIDplus:]
synonym: "Pyruvic acid, methyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O3" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-3(5)4(6)7-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWKLZLBVOJRSOM-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1361953 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:600-22-6 "CAS Registry Number"
xref: ChemIDplus:600-22-6 "CAS Registry Number"
is_a: CHEBI:36243
is_a: CHEBI:51848
relationship: has_functional_parent CHEBI:32816

[Term]
id: CHEBI:16879
name: diethyl 2-methyl-3-oxosuccinate
alt_id: CHEBI:4523
alt_id: CHEBI:14141
alt_id: CHEBI:23709
def: "An alpha-ketoester that has formula C9H14O5." []
synonym: "Diethyl 3-methyl-2-oxosuccinate" EXACT [ChemIDplus:]
synonym: "Ethyl alpha-ethoxalylpropionate" EXACT [ChemIDplus:]
synonym: "diethyl 2-methyl-3-oxobutanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diethyl methyloxobutanedioate" EXACT [ChemIDplus:]
synonym: "Diethyl 2-methyloxosuccinate" EXACT [ChemIDplus:]
synonym: "Diethyl 2-methyl-3-oxosuccinate" EXACT [KEGG COMPOUND:]
synonym: "Diethyl oxalpropionate" EXACT [KEGG COMPOUND:]
synonym: "diethyl 2-methyl-3-oxosuccinate" EXACT [UniProt:]
synonym: "C9H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C(C)C(=O)C(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQOCQBJWOCRPQY-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:759-65-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04067 "KEGG COMPOUND"
is_a: CHEBI:36181
relationship: has_functional_parent CHEBI:15741
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" EXACT [ChEBI:]
synonym: "beta-ketoesters" EXACT [ChEBI:]
synonym: "beta-keto ester" EXACT [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: "benzyl 2-methyl-3-oxobutanoate" EXACT [UniProt:]
synonym: "C12H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(C)=O)C(=O)OCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKNHVWOSKITDKX-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04000 "KEGG COMPOUND"
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:51851

[Term]
id: CHEBI:33187
name: oxomalononitrile
def: "An alpha-ketonitrile that has formula C3N2O." []
synonym: "oxopropanedinitrile" EXACT [NIST Chemistry WebBook:]
synonym: "oxomalononitrile" EXACT [IUPAC:]
synonym: "NC-CO-CN" EXACT [IUPAC:]
synonym: "carbonyl dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mesoxalonitrile" EXACT [ChemIDplus:]
synonym: "C3N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3N2O/c4-1-3(6)2-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSGHQDAEHDRLOI-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:217598 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1115-12-4 "CAS Registry Number"
xref: Beilstein:1699394 "Beilstein Registry Number"
xref: ChemIDplus:1115-12-4 "CAS Registry Number"
is_a: CHEBI:18379
relationship: has_functional_parent CHEBI:33186
is_a: CHEBI:51852

[Term]
id: CHEBI:33189
name: hydrazonomalononitrile
def: "A hydrazone that has formula C3H2N4." []
synonym: "NC-C(=NNH2)-CN" EXACT [IUPAC:]
synonym: "carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H2N4" RELATED FORMULA [ChEBI:]
synonym: "NN=C(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2N4/c4-1-3(2-5)7-6/h6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYVGCXQGEYONIC-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1903731 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:33187
is_a: CHEBI:18379
is_a: CHEBI:38532

[Term]
id: CHEBI:3259
name: CCCP
alt_id: CHEBI:474035
def: "A hydrazone that has formula C9H5ClN4." []
synonym: "N'-(3-chlorophenyl)carbonohydrazonoyl dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3-chlorophenyl)hydrazonomalononitrile" EXACT [ChemIDplus:]
synonym: "carbonylcyanide-3-chlorophenylhydrazone" EXACT [ChemIDplus:]
synonym: "[(3-chlorophenyl)hydrazono]propanedinitrile" EXACT [ChemIDplus:]
synonym: "CCCP" EXACT [KEGG COMPOUND:]
synonym: "[(3-chlorophenyl)hydrazono]malononitrile" EXACT [ChemIDplus:]
synonym: "Carbonyl cyanide m-chlorophenyl hydrazone" EXACT [KEGG COMPOUND:]
synonym: "C9H5ClN4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(NN=C(C#N)C#N)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGTJLJZQQFGTJD-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1842102 "Beilstein Registry Number"
xref: ChemIDplus:555-60-2 "CAS Registry Number"
xref: KEGG COMPOUND:555-60-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11164 "KEGG COMPOUND"
is_a: CHEBI:18379
relationship: has_functional_parent CHEBI:33189
is_a: CHEBI:38532

[Term]
id: CHEBI:51853
name: benzoyl cyanide
def: "An alpha-ketonitrile that has formula C8H5NO." []
synonym: "alpha-Oxobenzeneacetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "Phenylglyoxylonitrile" EXACT [ChemIDplus:]
synonym: "oxo(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxo(phenyl)acetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "Benzoyl nitrile" EXACT [ChemIDplus:]
synonym: "alpha-oxo-alpha-tolunitrile" EXACT [NIST Chemistry WebBook:]
synonym: "C8H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "O=C(C#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJQBHOAJJGIPRH-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1072101 "Beilstein Registry Number"
xref: ChemIDplus:613-90-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:613-90-1 "CAS Registry Number"
is_a: CHEBI:51852
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:51854
name: beta-ketonitrile
synonym: "beta-ketonitriles" EXACT [ChEBI:]
is_a: CHEBI:51851

[Term]
id: CHEBI:51855
name: benzoylacetonitrile
def: "A beta-ketonitrile that has formula C9H7NO." []
synonym: "beta-oxobenzenepropanenitrile" EXACT [NIST Chemistry WebBook:]
synonym: "3-phenyl-3-ketopropionitrile" EXACT [ChemIDplus:]
synonym: "alpha-cyanoacetophenone" EXACT [NIST Chemistry WebBook:]
synonym: "2-cyanoacetophenone" EXACT [ChemIDplus:]
synonym: "omega-cyanoacetophenone" EXACT [NIST Chemistry WebBook:]
synonym: "3-oxo-3-phenylpropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-oxohydrocinnamonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "cyanomethyl phenyl ketone" EXACT [ChemIDplus:]
synonym: "phenacyl cyanide" EXACT [ChemIDplus:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "O=C(CC#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJRCIQAMTAINCB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:386745 "Beilstein Registry Number"
xref: ChemIDplus:614-16-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:614-16-4 "CAS Registry Number"
is_a: CHEBI:51854
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:51858
name: 2-(4-fluorophenyl)-3-oxobutyronitrile
def: "A beta-ketonitrile that has formula C10H8FNO." []
synonym: "2-(4-fluorophenyl)acetoacetonitrile" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8FNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BASLPLDKFVWJLO-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:744678 "Beilstein Registry Number"
xref: ChemIDplus:447-03-0 "CAS Registry Number"
is_a: CHEBI:51854
relationship: has_functional_parent CHEBI:51937

[Term]
id: CHEBI:51867
name: methyl ketone
def: "A ketone of formula RC(=O)CH3 (R =/= H)." []
synonym: "methyl ketones" EXACT [ChEBI:]
is_a: CHEBI:17087

[Term]
id: CHEBI:5672
name: heptan-2-one
alt_id: CHEBI:121563
def: "A dialkyl ketone that has formula C7H14O." []
synonym: "butylacetone" EXACT [NIST Chemistry WebBook:]
synonym: "methyl pentyl ketone" EXACT [ChemIDplus:]
synonym: "heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl n-amyl ketone" EXACT [KEGG COMPOUND:]
synonym: "n-pentyl methyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "2-Heptanone" EXACT [KEGG COMPOUND:]
synonym: "n-amyl methyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "Heptan-2-one" EXACT [KEGG COMPOUND:]
synonym: "C7H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CATSNJVOTSVZJV-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA12000004 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:110-43-0 "CAS Registry Number"
xref: Gmelin:305860 "Gmelin Registry Number"
xref: ChemIDplus:1699063 "Beilstein Registry Number"
xref: ChemIDplus:110-43-0 "CAS Registry Number"
xref: KEGG COMPOUND:110-43-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08380 "KEGG COMPOUND"
is_a: CHEBI:18044
is_a: CHEBI:51867

[Term]
id: CHEBI:28398
name: butan-2-one
alt_id: CHEBI:6858
alt_id: CHEBI:116742
alt_id: CHEBI:25249
def: "A four-carbon ketone carrying a single keto- group at position C-2." []
synonym: "butan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "meetco" EXACT [UM-BBD:]
synonym: "methylethyl ketone" EXACT [ChemIDplus:]
synonym: "Aethylmethylketon" EXACT [ChemIDplus:]
synonym: "butanone" RELATED [NIST Chemistry WebBook:]
synonym: "oxobutane" EXACT [UM-BBD:]
synonym: "2-Butanon" EXACT [ChEBI:]
synonym: "methyl ethyl cetone" EXACT [ChEBI:]
synonym: "3-butanone" EXACT [ChemIDplus:]
synonym: "butanone 2" EXACT [NIST Chemistry WebBook:]
synonym: "ethylmethyl ketone" EXACT [ChEBI:]
synonym: "methyl acetone" EXACT [ChemIDplus:]
synonym: "methylacetone" EXACT [NIST Chemistry WebBook:]
synonym: "C2H5COCH3" EXACT [NIST Chemistry WebBook:]
synonym: "ethyl(methyl) ketone" EXACT [ChEBI:]
synonym: "methyl(ethyl) ketone" EXACT [ChEBI:]
synonym: "ethyl methyl  cetone" EXACT [ChemIDplus:]
synonym: "Methylethylketon" EXACT [ChEBI:]
synonym: "Ethylmethylketon" EXACT [NIST Chemistry WebBook:]
synonym: "Ethyl methyl ketone" EXACT [KEGG COMPOUND:]
synonym: "2-Butanone" EXACT [KEGG COMPOUND:]
synonym: "Methyl ethyl ketone" EXACT [KEGG COMPOUND:]
synonym: "MEK" EXACT [KEGG COMPOUND:]
synonym: "C4H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:78-93-3 "CAS Registry Number"
xref: Beilstein:741880 "Beilstein Registry Number"
xref: Gmelin:25656 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02845 "KEGG COMPOUND"
xref: KEGG COMPOUND:78-93-3 "CAS Registry Number"
xref: UM-BBD:c0020 "UM-BBD compID"
xref: ChemIDplus:78-93-3 "CAS Registry Number"
relationship: has_role CHEBI:48358
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" EXACT [ChemIDplus:]
synonym: "Delta(3)-2-butenone" EXACT [NIST Chemistry WebBook:]
synonym: "CH2=CHCOCH3" EXACT [NIST Chemistry WebBook:]
synonym: "butenone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-oxo-alpha-butylene" EXACT [NIST Chemistry WebBook:]
synonym: "acetyl ethylene" EXACT [ChemIDplus:]
synonym: "Methylvinylketon" EXACT [ChemIDplus:]
synonym: "methyl vinyl ketone" EXACT [ChemIDplus:]
synonym: "methyl ethenyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "3-buten-2-one" EXACT [ChemIDplus:]
synonym: "vinyl methyl ketone" EXACT [ChemIDplus:]
synonym: "3-butenone-2" EXACT [ChemIDplus:]
synonym: "but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylvinylcetone" EXACT [ChEBI:]
synonym: "methylene acetone" EXACT [ChemIDplus:]
synonym: "2-butenone" EXACT [ChemIDplus:]
synonym: "C4H6O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUSUHKVFWTUUBE-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78-94-4 "CAS Registry Number"
xref: Beilstein:506021 "Beilstein Registry Number"
xref: Gmelin:25654 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:78-94-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28398
relationship: has_functional_parent CHEBI:48362
is_a: CHEBI:51867

[Term]
id: CHEBI:48060
name: butyn-2-one
def: "A methyl ketone that has formula C4H4O." []
synonym: "acetylethyne" EXACT [NIST Chemistry WebBook:]
synonym: "1-butyn-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "but-3-yn-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3COC#CH" EXACT [NIST Chemistry WebBook:]
synonym: "acetylacetylene" EXACT [NIST Chemistry WebBook:]
synonym: "ethynyl methyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "methyl ethynyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "C4H4O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O/c1-3-4(2)5/h1H,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRGPFNGLRSIPSA-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1423-60-5 "CAS Registry Number"
xref: Beilstein:605353 "Beilstein Registry Number"
xref: ChemIDplus:1423-60-5 "CAS Registry Number"
xref: Gmelin:49292 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:28398
is_a: CHEBI:51867

[Term]
id: CHEBI:27632
name: acetophenone
alt_id: CHEBI:22186
alt_id: CHEBI:116741
alt_id: CHEBI:40490
alt_id: CHEBI:2403
def: "A methyl ketone that has formula C8H8O." []
synonym: "1-phenylethanone" EXACT [ChEBI:]
synonym: "1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl phenyl ketone" EXACT [KEGG COMPOUND:]
synonym: "Acetophenone" EXACT [KEGG COMPOUND:]
synonym: "Acetylbenzene" EXACT [KEGG COMPOUND:]
synonym: "1-Phenylethanone" EXACT [KEGG COMPOUND:]
synonym: "Phenyl methyl ketone" EXACT [KEGG COMPOUND:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWOLFJPFCHCOCG-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0117 "UM-BBD compID"
xref: KEGG COMPOUND:98-86-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07113 "KEGG COMPOUND"
is_a: CHEBI:51867
is_a: CHEBI:22187
relationship: has_role CHEBI:35703

[Term]
id: CHEBI:52400
name: 2-methoxyacetophenone
def: "An alpha-oxyketone that has formula C9H10O2." []
synonym: "alpha-methoxyacetophenone" EXACT [NIST Chemistry WebBook:]
synonym: "2-methoxy-1-phenylethanone" EXACT [ChEBI:]
synonym: "2-methoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Methoxyacetophenone" EXACT [ChemIDplus:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "COCC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c1-11-7-9(10)8-5-3-2-4-6-8/h2-6H,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRNDGUSDBCARGC-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4079-52-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:4079-52-1 "CAS Registry Number"
is_a: CHEBI:52396
relationship: has_functional_parent CHEBI:27632

[Term]
id: CHEBI:52401
name: 2-phenoxyacetophenone
alt_id: CHEBI:504564
def: "A 2-aryloxyketone that has formula C14H12O2." []
synonym: "2-phenoxy-1-phenylethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenoxy-1-phenylethanone" EXACT [ChEBI:]
synonym: "alpha-phenoxyacetophenone" EXACT [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O=C(COc1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O2/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13/h1-10H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRSXGTAVHIDVPM-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52399
relationship: has_functional_parent CHEBI:27632

[Term]
id: CHEBI:15347
name: acetone
alt_id: CHEBI:40571
alt_id: CHEBI:13708
alt_id: CHEBI:22182
alt_id: CHEBI:113398
alt_id: CHEBI:2398
def: "A methyl ketone that has formula C3H6O." []
synonym: "Azeton" EXACT [ChEBI:]
synonym: "Propanon" EXACT [ChEBI:]
synonym: "acetone" EXACT [ChEBI:]
synonym: "dimethylcetone" EXACT [ChEBI:]
synonym: "Aceton" EXACT [ChemIDplus:]
synonym: "methyl ketone" RELATED [ChemIDplus:]
synonym: "propanone" RELATED [ChemIDplus:]
synonym: "propan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylketon" EXACT [ChEBI:]
synonym: "ACETONE" EXACT [MSDchem:]
synonym: "Dimethyl ketone" EXACT [KEGG COMPOUND:]
synonym: "2-Propanone" EXACT [KEGG COMPOUND:]
synonym: "Acetone" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O/c1-3(2)4/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSCPPACGZOOCGX-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67-64-1 "CAS Registry Number"
xref: Gmelin:1466 "Gmelin Registry Number"
xref: Beilstein:635680 "Beilstein Registry Number"
xref: MSDchem:ACN "MSDchem"
xref: UM-BBD:c0556 "UM-BBD compID"
xref: NIST Chemistry WebBook:67-64-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00207 "KEGG COMPOUND"
xref: KEGG COMPOUND:67-64-1 "CAS Registry Number"
relationship: has_role CHEBI:48358
is_a: CHEBI:51867
is_a: CHEBI:26292

[Term]
id: CHEBI:48056
name: acetonyl group
synonym: "acetonyl" EXACT [IUPAC:]
synonym: "2-oxopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CO-CH2-" EXACT [IUPAC:]
synonym: "C3H5O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15347
is_a: CHEBI:33249

[Term]
id: CHEBI:48057
name: 2-oxopropylidene group
synonym: "acetonylydene" EXACT [IUPAC:]
synonym: "CH3-CO-CH=" EXACT [IUPAC:]
synonym: "2-oxopropylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15347
is_a: CHEBI:33249

[Term]
id: CHEBI:48059
name: 2-oxopropylidyne group
synonym: "2-oxopropylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetonylidyne" EXACT [IUPAC:]
synonym: "CH3-CO-C#" EXACT [IUPAC:]
synonym: "C3H3O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15347
is_a: CHEBI:33249

[Term]
id: CHEBI:2781
name: apocynin
alt_id: CHEBI:364242
def: "An acetophenone that has formula C9H10O3." []
synonym: "4-Acetyl-2-methoxyphenol" EXACT [ChemIDplus:]
synonym: "Apocynin" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxyphenyl methyl ketone" EXACT [ChemIDplus:]
synonym: "Acetoguaiacone" EXACT [ChemIDplus:]
synonym: "1-(4-hydroxy-3-methoxyphenyl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetovanillone" EXACT [KEGG COMPOUND:]
synonym: "4'-hydroxy-3'-methoxyacetophenone" EXACT [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFYRUELUNQRZTB-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11380 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:498-02-2 "CAS Registry Number"
xref: KEGG COMPOUND:498-02-2 "CAS Registry Number"
xref: ChemIDplus:498-02-2 "CAS Registry Number"
xref: Beilstein:637373 "Beilstein Registry Number"
relationship: has_role CHEBI:35481
is_a: CHEBI:22187
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35842
relationship: has_role CHEBI:49110
relationship: has_role CHEBI:50423
is_a: CHEBI:51867

[Term]
id: CHEBI:15688
name: acetoin
alt_id: CHEBI:11831
alt_id: CHEBI:22181
alt_id: CHEBI:13707
alt_id: CHEBI:2397
def: "A methyl ketone that has formula C4H8O2." []
synonym: "2-Hydroxy-3-butanone" EXACT [ChemIDplus:]
synonym: "2,3-Butanolone" EXACT [ChemIDplus:]
synonym: "gamma-Hydroxy-beta-oxobutane" EXACT [ChemIDplus:]
synonym: "1-Hydroxyethyl methyl ketone" EXACT [ChemIDplus:]
synonym: "Acetyl methyl carbinol" EXACT [ChemIDplus:]
synonym: "3-Hydroxy-2-butanone" EXACT [KEGG COMPOUND:]
synonym: "2-Acetoin" EXACT [KEGG COMPOUND:]
synonym: "Dimethylketol" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetoin" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxybutan-2-one" EXACT [KEGG COMPOUND:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROWKJAVDOGWPAT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:513-86-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00466 "KEGG COMPOUND"
xref: KEGG COMPOUND:513-86-0 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(R)-Acetoin" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Acetoin" EXACT [KEGG COMPOUND:]
synonym: "(R)-Dimethylketol" EXACT [KEGG COMPOUND:]
synonym: "(R)-3-Hydroxybutan-2-one" EXACT [KEGG COMPOUND:]
synonym: "(R)-acetoin" EXACT [ChEBI:]
synonym: "(R)-dimethylketol" EXACT [ChEBI:]
synonym: "(R)-3-hydroxy-2-butanone" EXACT [ChEBI:]
synonym: "(R)-3-hydroxybutan-2-one" EXACT [ChEBI:]
synonym: "(R)-2-acetoin" EXACT [ChEBI:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROWKJAVDOGWPAT-GSVOUGTGBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00810 "KEGG COMPOUND"
xref: KEGG COMPOUND:513-86-0 "CAS Registry Number"
is_a: CHEBI:15688

[Term]
id: CHEBI:15687
name: (S)-acetoin
alt_id: CHEBI:11058
alt_id: CHEBI:412
alt_id: CHEBI:18770
alt_id: CHEBI:43165
def: "An acetoin that has formula C4H8O2." []
synonym: "(3S)-3-hydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Acetoin" EXACT [KEGG COMPOUND:]
synonym: "(S)-Acetoin" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-acetoin" EXACT [ChEBI:]
synonym: "(S)-acetoin" EXACT [ChEBI:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROWKJAVDOGWPAT-VKHMYHEABN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01769 "KEGG COMPOUND"
is_a: CHEBI:15688

[Term]
id: CHEBI:16472
name: pentan-2-one
alt_id: CHEBI:14748
alt_id: CHEBI:167840
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 [UniProt:]
synonym: "Pentan-2-one" EXACT [KEGG COMPOUND:]
synonym: "2-Pentanone" EXACT [KEGG COMPOUND:]
synonym: "Methyl propyl ketone" EXACT [KEGG COMPOUND:]
synonym: "2-pentanone" EXACT [ChEBI:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNLICIUVMPYHGG-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA12000003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01949 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-87-9 "CAS Registry Number"
is_a: CHEBI:51867
is_a: CHEBI:25892

[Term]
id: CHEBI:44932
name: acepromazine
alt_id: CHEBI:37967
alt_id: CHEBI:157294
alt_id: CHEBI:44928
def: "A methyl ketone that has formula C19H22N2OS." []
synonym: "10-(3-dimethylaminopropyl)phenothiazin-3-yl methyl ketone" EXACT [ChemIDplus:]
synonym: "acetylpromazine" EXACT [ChemIDplus:]
synonym: "acetazine" EXACT [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" EXACT [ChemIDplus:]
synonym: "acetopromazine" EXACT [ChemIDplus:]
synonym: "1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-ETHANONE" EXACT [MSDchem:]
synonym: "C19H22N2OS" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOSIYYJFMPDDSA-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61-00-7 "CAS Registry Number"
xref: Beilstein:40187 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:61-00-7 "CAS Registry Number"
xref: MSDchem:PMZ "MSDchem"
is_a: CHEBI:51867
relationship: has_role CHEBI:37930
is_a: CHEBI:38093

[Term]
id: CHEBI:52363
name: naphthyl ketone
is_a: CHEBI:17087
relationship: has_part CHEBI:51140

[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" EXACT [ChemIDplus:]
synonym: "2-Naphthyl methyl ketone" EXACT [ChemIDplus:]
synonym: "beta-acetonaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "2-Acetonaphthone" EXACT [ChemIDplus:]
synonym: "beta-acetonaphthone" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSAYZAUNJMRRIR-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:93-08-3 "CAS Registry Number"
xref: ChemIDplus:93-08-3 "CAS Registry Number"
xref: Beilstein:744965 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC(C)(O)C(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEQLRDRDFLXSHY-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6288974 "Beilstein Registry Number"
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" EXACT [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" EXACT [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEQLRDRDFLXSHY-SCZZXKLOBU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090042 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11937 "KEGG COMPOUND"
xref: KEGG COMPOUND:24047-74-3 "CAS Registry Number"
xref: UM-BBD:24047-74-3 "CAS Registry Number"
xref: ChEBI:c0674 "UM-BBD compID"
is_a: CHEBI:50246
relationship: is_enantiomer_of CHEBI:50245

[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" EXACT [ChEBI:]
synonym: "(1R,4S)-1-hydroxy-2-oxolimonene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEQLRDRDFLXSHY-WCBMZHEXBC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50246
relationship: is_enantiomer_of CHEBI:38249

[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" EXACT [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" EXACT [IUPAC:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC1=C(C)C(O)CC1=O)=C([H])C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h3-5,10,12H,1,6-7H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:487-67-2 "CAS Registry Number"
xref: Beilstein:2208017 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-SNAWJCMRBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208019 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-PLNGDYQABO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208018 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVGYSSJKFLEVIX-LWTINBJPBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2555216 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROVGZAWFACYCSP-VUMXUWRFBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2004306 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07594 "KEGG COMPOUND"
xref: KEGG COMPOUND:121-21-1 "CAS Registry Number"
xref: ChemIDplus:121-21-1 "CAS Registry Number"
is_a: CHEBI:39098
relationship: has_functional_parent CHEBI:39111

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJFUPGQZSXIULQ-XIGJTORUBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2179753 "Beilstein Registry Number"
xref: ChemIDplus:121-29-9 "CAS Registry Number"
xref: KEGG COMPOUND:C09894 "KEGG COMPOUND"
xref: KEGG COMPOUND:121-29-9 "CAS Registry Number"
is_a: CHEBI:39098
relationship: has_functional_parent CHEBI:27815

[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" EXACT [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" EXACT [ChEBI:]
synonym: "alpha-aryloxyketone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGLAWNOISZYLHT-FICDAWEZBB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17087
relationship: has_functional_parent CHEBI:18252

[Term]
id: CHEBI:48723
name: (-)-lobeline
alt_id: CHEBI:43901
alt_id: CHEBI:302259
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" EXACT [ChemIDplus:]
synonym: "Inflatine" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Lobnico" EXACT [NIST Chemistry WebBook:]
synonym: "8,10-Diphenyllobelionol" EXACT [ChemIDplus:]
synonym: "Lobelin" EXACT [ChemIDplus:]
synonym: "Lobelinum" EXACT INN [ChemIDplus:]
synonym: "2-(6-(2-Hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone" EXACT [ChemIDplus:]
synonym: "Lobelina" EXACT INN [ChemIDplus:]
synonym: "alpha-Lobeline" EXACT [NIST Chemistry WebBook:]
synonym: "LOBELINE" EXACT [MSDchem:]
synonym: "2-{(2S,6R)-6-[(2R)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl}-1-phenylethanone" EXACT [MSDchem:]
synonym: "Lobeline" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXYUKLILVYORSK-HBMCJLEFBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:91532 "Beilstein Registry Number"
xref: ChemIDplus:90-69-7 "CAS Registry Number"
xref: KEGG DRUG:D02364 "KEGG DRUG"
xref: NIST Chemistry WebBook:90-69-7 "CAS Registry Number"
xref: MSDchem:LOB "MSDchem"
xref: KEGG COMPOUND:90-69-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07475 "KEGG COMPOUND"
is_a: CHEBI:26147
is_a: CHEBI:32876
is_a: CHEBI:17087
relationship: has_role CHEBI:47958

[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" EXACT [ChEBI:]
synonym: "beta-hydroxyketones" EXACT [ChEBI:]
synonym: "beta-hydroxyketone" EXACT [ChEBI:]
is_a: CHEBI:17087
relationship: has_part CHEBI:43176

[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" EXACT [ChemIDplus:]
synonym: "Diacetonalkohol" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-4-methyl-2-pentanone" EXACT [ChemIDplus:]
synonym: "Dimethyl acetonyl carbinol" EXACT [ChemIDplus:]
synonym: "4-hydroxy-4-methylpentan-2-one" EXACT [ChemIDplus:]
synonym: "2-Methyl-2-pentanol-4-one" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-2-keto-4-methylpentane" EXACT [ChemIDplus:]
synonym: "Diacetone-alcool" EXACT [ChemIDplus:]
synonym: "Diacetonyl alcohol" EXACT [ChemIDplus:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWXVUIWOUIDPGS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1740440 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:123-42-2 "CAS Registry Number"
xref: ChemIDplus:123-42-2 "CAS Registry Number"
is_a: CHEBI:55380

[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:]
xref: KEGG COMPOUND:C15589 "KEGG COMPOUND"
is_a: CHEBI:17087
is_a: CHEBI:26004

[Term]
id: CHEBI:15413
name: 2',4,4',6'-tetrahydroxychalcone
alt_id: CHEBI:310154
alt_id: CHEBI:6055
alt_id: CHEBI:19219
alt_id: CHEBI:10785
alt_id: CHEBI:14641
def: "A chalcone that has formula C15H12O5." []
synonym: "Chalconaringenin" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Isosalipurpol" EXACT [KEGG COMPOUND:]
synonym: "Naringenin chalcone" EXACT [KEGG COMPOUND:]
synonym: "2',4',6',4-tetrahydroxychalcone" EXACT [ChEBI:]
synonym: "tetrahydroxychalcone" EXACT [ChEBI:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)\\C=C\\C(=O)c1c(O)cc(O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQHMWTPYORBCMF-ZZXKWVIFBP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12120264 "LIPID MAPS instance"
xref: KEGG COMPOUND:73692-50-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06561 "KEGG COMPOUND"
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:19265
alt_id: CHEBI:840
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" EXACT [NIST Chemistry WebBook:]
synonym: "beta-phenylacrylophenone" EXACT [NIST Chemistry WebBook:]
synonym: "styryl phenyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "beta-benzoylstyrene" EXACT [NIST Chemistry WebBook:]
synonym: "Chalkon" EXACT [ChEBI:]
synonym: "Benzylideneacetophenone" EXACT [KEGG COMPOUND:]
synonym: "Chalcone" EXACT [KEGG COMPOUND:]
synonym: "1,3-Diphenyl-2-propen-1-one" EXACT [KEGG COMPOUND:]
synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1ccccc1)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQFBYFPFKXHELB-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:94-41-7 "CAS Registry Number"
xref: Beilstein:509985 "Beilstein Registry Number"
xref: Gmelin:29124 "Gmelin Registry Number"
xref: KEGG COMPOUND:94-41-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01484 "KEGG COMPOUND"
xref: ChemIDplus:94-41-7 "CAS Registry Number"
is_a: CHEBI:26799
is_a: CHEBI:23086

[Term]
id: CHEBI:48965
name: trans-chalcone
alt_id: CHEBI:102689
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" EXACT [ChemIDplus:]
synonym: "(E)-chalcone" EXACT [ChemIDplus:]
synonym: "phenyl (E)--2-phenylethenyl ketone" EXACT [ChemIDplus:]
synonym: "trans-benzalacetophenone" EXACT [ChemIDplus:]
synonym: "(E)-1,3-diphenyl-2-propen-1-one" EXACT [ChemIDplus:]
synonym: "trans-benzylideneacetophenone" EXACT [ChemIDplus:]
synonym: "(2E)-1,3-diphenyl-2-propen-1-one" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-benzylideneacetophenone" EXACT [ChemIDplus:]
synonym: "C15H12O" RELATED FORMULA [ChEBI:]
synonym: "O=C(\\C=C\\c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQFBYFPFKXHELB-VAWYXSNFBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:614-47-1 "CAS Registry Number"
xref: Beilstein:742765 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:614-47-1 "CAS Registry Number"
xref: Gmelin:556122 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11-" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQFBYFPFKXHELB-QXMHVHEDBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1210466 "Beilstein Registry Number"
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:5984
alt_id: CHEBI:24881
is_a: CHEBI:23086

[Term]
id: CHEBI:18131
name: licodione
alt_id: CHEBI:25033
alt_id: CHEBI:14505
alt_id: CHEBI:6454
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIEKMEBGIJSGGB-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12120396 "LIPID MAPS instance"
xref: Beilstein:2700999 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01592 "KEGG COMPOUND"
xref: KEGG COMPOUND:61153-76-2 "CAS Registry Number"
is_a: CHEBI:23086

[Term]
id: CHEBI:15789
name: 2'-O-methyllicodione
alt_id: CHEBI:11393
alt_id: CHEBI:19230
alt_id: CHEBI:846
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMOSJPZKOKLUKK-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12120397 "LIPID MAPS instance"
xref: Beilstein:3619661 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02922 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18131
is_a: CHEBI:35618

[Term]
id: CHEBI:10836
name: 2',3,4,4',6'-pentahydroxychalcone
def: "A chalcone that has formula C15H12O6." []
synonym: "Eriodictyol chalcone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRBYNQCDRNZCNX-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15525 "KEGG COMPOUND"
xref: ChemIDplus:73692-51-0 "CAS Registry Number"
is_a: CHEBI:23086

[Term]
id: CHEBI:48967
name: trans-2',3,4,4',6'-pentahydroxychalcone
alt_id: CHEBI:309979
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRBYNQCDRNZCNX-DUXPYHPUBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3402248 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK12120271 "LIPID MAPS instance"
xref: Beilstein:2153776 "Beilstein Registry Number"
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" EXACT [ChEMBL:]
synonym: "(2E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H14O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)ccc1C(=O)\\C=C\\c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PACBGANPVNHGNP-RUDMXATFBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15531 "KEGG COMPOUND"
xref: Beilstein:3060129 "Beilstein Registry Number"
xref: ChEBI:LMPK12120098 "LIPID MAPS instance"
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: "1,8-diazacyclotetradecane-2,9-dione" EXACT [UniProt:]
synonym: "C12H22N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCCNC(=O)CCCCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HERSSAVMHCMYSQ-KGCNKATMCJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04277 "KEGG COMPOUND"
is_a: CHEBI:17087

[Term]
id: CHEBI:17700
name: undecan-2-one
alt_id: CHEBI:1280
alt_id: CHEBI:11658
alt_id: CHEBI:19792
def: "A ketone that has formula C11H22O." []
synonym: "undecan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Undecanone" EXACT [KEGG COMPOUND:]
synonym: "Methyl nonyl ketone" EXACT [KEGG COMPOUND:]
synonym: "2-Hendecanone" EXACT [KEGG COMPOUND:]
synonym: "2-undecanone" EXACT [UniProt:]
synonym: "2-hendecanone" EXACT [ChEBI:]
synonym: "C11H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYWIYKKSMDLRDC-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA12000002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01875 "KEGG COMPOUND"
xref: KEGG COMPOUND:112-12-9 "CAS Registry Number"
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:20031
alt_id: CHEBI:20048
alt_id: CHEBI:11818
alt_id: CHEBI:1511
def: "A 4H-pyrid-4-one that has formula C5H5NO2." []
synonym: "3-hydroxy-4(1H)-pyridinone" EXACT [ChemIDplus:]
synonym: "3-hydroxy-4-pyridone" EXACT [ChemIDplus:]
synonym: "3-hydroxypyridine-4-one" EXACT [ChemIDplus:]
synonym: "3-hydroxypyridin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-4H-pyrid-4-one" EXACT [UniProt:]
synonym: "3-Hydroxypyridin-4(1H)-one" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-4H-pyrid-4-one" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-4(1H)-pyridinone" EXACT [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c[nH]ccc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCUUVWCJGRQCMZ-BRMMOCHJCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1121-23-9 "CAS Registry Number"
xref: Beilstein:1524343 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03927 "KEGG COMPOUND"
xref: KEGG COMPOUND:1121-23-9 "CAS Registry Number"
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:491874
alt_id: CHEBI:830
def: "A dihydroxyacetophenone that has formula C8H8O3." []
synonym: "1-(2,4-dihydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Acetylresorcinol" EXACT [ChemIDplus:]
synonym: "2,4-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:]
synonym: "2',4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:]
synonym: "Resacetophenone" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)c1ccc(O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SULYEHHGGXARJS-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89-84-9 "CAS Registry Number"
xref: KEGG COMPOUND:89-84-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03663 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "2,4'-Dihydroxyacetophenone" EXACT [KEGG COMPOUND:]
synonym: "2,4'-dihydroxyacetophenone" EXACT [UniProt:]
synonym: "OCC(=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLAKIAVEMQMVBT-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1941305 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13635 "KEGG COMPOUND"
xref: KEGG COMPOUND:5706-85-4 "CAS Registry Number"
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:1144
alt_id: CHEBI:19625
is_a: CHEBI:25387

[Term]
id: CHEBI:28032
name: 4'-hydroxyacetophenone
alt_id: CHEBI:20257
alt_id: CHEBI:1732
alt_id: CHEBI:437801
def: "A monohydroxyacetophenone that has formula C8H8O2." []
synonym: "4-Hydroxyacetophenone" EXACT [ChemIDplus:]
synonym: "4-Acetylphenol" EXACT [ChemIDplus:]
synonym: "p-Hydroxyphenyl methyl ketone" EXACT [ChemIDplus:]
synonym: "para-Hydroxyacetophenone" EXACT [NIST Chemistry WebBook:]
synonym: "Methyl p-hydroxyphenyl ketone" EXACT [ChemIDplus:]
synonym: "1-(4-hydroxyphenyl)ethanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Hydroxyacetophenone" EXACT [ChemIDplus:]
synonym: "(4-hydroxyphenyl)ethan-1-one" EXACT [ChEBI:]
synonym: "4'-Hydroxyacetophenone" EXACT [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXFPEBPIARQUIG-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-93-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:99-93-4 "CAS Registry Number"
xref: ChEBI:c0694 "UM-BBD compID"
xref: KEGG COMPOUND:99-93-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10700 "KEGG COMPOUND"
is_a: CHEBI:25387

[Term]
id: CHEBI:2440
name: acrovestone
alt_id: CHEBI:583926
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLFWXYAHGSXKAW-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:24177-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09916 "KEGG COMPOUND"
xref: ChemIDplus:24177-16-0 "CAS Registry Number"
xref: Beilstein:2611012 "Beilstein Registry Number"
is_a: CHEBI:22187

[Term]
id: CHEBI:2404
name: acetosyringone
alt_id: CHEBI:475106
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" EXACT [ChEBI:]
synonym: "4'-Hydroxy-3',5'-dimethoxyacetophenone" EXACT [ChemIDplus:]
synonym: "Acetosyringone" EXACT [KEGG COMPOUND:]
synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJOBTAOGJIWAGB-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2478-38-8 "CAS Registry Number"
xref: Beilstein:1966119 "Beilstein Registry Number"
xref: KEGG COMPOUND:2478-38-8 "CAS Registry Number"
xref: KEGG COMPOUND:C10664 "KEGG COMPOUND"
is_a: CHEBI:22187
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:49110

[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
alt_id: CHEBI:128331
def: "A chlorobenzophenone that has formula C20H21ClO4." []
synonym: "FNF" EXACT [DrugBank:]
synonym: "Procetofen" EXACT [ChemIDplus:]
synonym: "2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid 1-methylethyl ester" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "Finofibrate" EXACT [DrugBank:]
synonym: "Lipantil (TN)" EXACT [KEGG DRUG:]
synonym: "Isopropyl 2-(4-(4-chlorobenzoyl)phenoxy)-2-methylpropionate" EXACT [ChemIDplus:]
synonym: "Fenofibrate" EXACT [KEGG COMPOUND:]
synonym: "Tricor (TN)" EXACT [KEGG DRUG:]
synonym: "C20H21ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMTINGFKWWXKFG-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07586 "KEGG COMPOUND"
xref: KEGG DRUG:D00565 "KEGG DRUG"
xref: DrugBank:DB01039 "DrugBank"
xref: KEGG COMPOUND:49562-28-9 "CAS Registry Number"
xref: ChemIDplus:49562-28-9 "CAS Registry Number"
xref: Patent:US4058552 "Patent"
xref: Patent:DE2250327 "Patent"
relationship: has_role CHEBI:35679
relationship: has_functional_parent CHEBI:41308
is_a: CHEBI:23135
is_a: CHEBI:36243

[Term]
id: CHEBI:24677
name: hydroxybenzophenone
is_a: CHEBI:22726

[Term]
id: CHEBI:15718
name: 2,3',4,6-tetrahydroxybenzophenone
alt_id: CHEBI:545214
alt_id: CHEBI:861
alt_id: CHEBI:19291
alt_id: CHEBI:11406
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWRYPHZJTWQLFX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06355 "KEGG COMPOUND"
is_a: CHEBI:24677

[Term]
id: CHEBI:28233
name: 2,4,6-Trihydroxybenzophenone
alt_id: CHEBI:19335
alt_id: CHEBI:899
is_a: CHEBI:24677

[Term]
id: CHEBI:41308
name: benzophenone
alt_id: CHEBI:247656
alt_id: CHEBI:41306
alt_id: CHEBI:3034
def: "A benzophenone that has formula C13H10O." []
synonym: "DIPHENYLMETHANONE" EXACT [MSDchem:]
synonym: "benzophenone" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-oxodiphenylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-oxoditane" EXACT [NIST Chemistry WebBook:]
synonym: "Diphenyl ketone" EXACT [KEGG COMPOUND:]
synonym: "benzoylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Benzophenone" EXACT [KEGG COMPOUND:]
synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWCCWEUUXYIKHB-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: MSDchem:BZQ "MSDchem"
xref: Beilstein:1238185 "Beilstein Registry Number"
xref: Gmelin:4256 "Gmelin Registry Number"
xref: ChemIDplus:119-61-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:119-61-9 "CAS Registry Number"
xref: KEGG COMPOUND:119-61-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06354 "KEGG COMPOUND"
is_a: CHEBI:22726

[Term]
id: CHEBI:48948
name: demethylsulochrin
alt_id: CHEBI:190872
def: "A benzoic acid that has formula C16H14O7." []
synonym: "desmethylsulochrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMNMFMYKFRXRFH-PKSOQXRJCG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:59092-92-1 "CAS Registry Number"
xref: Beilstein:2707761 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:41308
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:190595
alt_id: CHEBI:15142
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJRLSCDUYLRBIZ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2170800 "Beilstein Registry Number"
xref: ChemIDplus:519-57-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00495 "KEGG COMPOUND"
xref: KEGG COMPOUND:519-57-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:48948

[Term]
id: CHEBI:38321
name: mesotrione
synonym: "2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H13NO7S" RELATED FORMULA [ChemIDplus:]
synonym: "CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPUREKXXPHOJQT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:104206-82-8 "CAS Registry Number"
relationship: has_role CHEBI:24527
relationship: has_role CHEBI:38317
relationship: has_functional_parent CHEBI:41308

[Term]
id: CHEBI:6128
name: ketoprofen
alt_id: CHEBI:116591
def: "A benzophenone that has formula C16H14O3." []
synonym: "2-(3-Benzoylphenyl)propionic acid" EXACT [ChemIDplus:]
synonym: "m-Benzoylhydratropic acid" EXACT [ChemIDplus:]
synonym: "Orudis (TN)" EXACT [KEGG DRUG:]
synonym: "3-Benzoyl-alpha-methylbenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "L'Acide (benzoyl-3-phenyl)-2-propionique" EXACT [NIST Chemistry WebBook:]
synonym: "3-Benzoylhydratropic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKYWVDODHFEZIM-GPQMBLKYCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22071-15-4 "CAS Registry Number"
xref: KEGG DRUG:D00132 "KEGG DRUG"
xref: KEGG COMPOUND:22071-15-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:22071-15-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01716 "KEGG COMPOUND"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35493
relationship: has_role CHEBI:35544
is_a: CHEBI:22726
relationship: has_functional_parent CHEBI:30768

[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" EXACT INN [ChemIDplus:]
synonym: "[2-Amino-3-(4-bromo-benzoyl)-phenyl]-acetic acid" EXACT [ChEMBL:]
synonym: "[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(4-bromobenzoyl)benzeneacetic acid" EXACT [ChemIDplus:]
synonym: "bromfenac" RELATED INN [ChemIDplus:]
synonym: "bromfenaco" EXACT INN [ChemIDplus:]
synonym: "C15H12BrNO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(CC(O)=O)cccc1C(=O)c1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBPLOVFIXSTCRZ-GPQMBLKYCY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07541 "KEGG DRUG"
xref: DrugBank:DB00963 "DrugBank"
xref: Patent:US4683242 "Patent"
xref: Beilstein:8335547 "Beilstein Registry Number"
xref: Patent:EP221753 "Patent"
xref: ChemIDplus:91714-94-2 "CAS Registry Number"
is_a: CHEBI:22726
is_a: CHEBI:48975
is_a: CHEBI:33856
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
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:123080
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSDWHZGJGWMIRN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07350 "KEGG COMPOUND"
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-(methylthio)butan-2-one" EXACT [ChemIDplus:]
synonym: "3,3-dimethyl-1-methylmercapto-2-butanone" EXACT [ChEBI:]
synonym: "3,3-Dimethyl-1-methylthio-2-butanone" EXACT [ChemIDplus:]
synonym: "C7H14OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSCC(=O)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14OS/c1-7(2,3)6(8)5-9-4/h5H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHHUUPYWCAKNBW-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1747102 "Beilstein Registry Number"
xref: ChemIDplus:39199-12-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3,3-Dimethyl-1-(methylthio)butan-2-one oxime" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NOS/c1-7(2,3)6(8-9)5-10-4/h9H,5H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMNXDZQBHMQKLX-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39195-82-9 "CAS Registry Number"
xref: Beilstein:2039406 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:38563
is_a: CHEBI:24983

[Term]
id: CHEBI:38549
name: thiofanox
def: "A carbamate ester that has formula C9H18N2O2S." []
synonym: "Thiofanocarb" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "3,3-Dimethyl-1-(methylthio)butanone-O-(N-methylcarbamoyl)oxime" EXACT [ChemIDplus:]
synonym: "Dacamox" EXACT [ChemIDplus:]
synonym: "1-(2,2-Dimethyl-1-methylthiomethylpropylideneamino-oxy)-N-methylformamide" EXACT [ChemIDplus:]
synonym: "C9H18N2O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)ON=C(CSC)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZSVSABTBYGOQH-KZFATGLACI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39196-18-4 "CAS Registry Number"
xref: Beilstein:2329756 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:39196-18-4 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:37733
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:38564
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[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" EXACT INN [ChemIDplus:]
synonym: "beta-Ethoxy-alpha-ketobutyraldehyde" EXACT [ChemIDplus:]
synonym: "kethoxal" EXACT INN [SUBMITTER:]
synonym: "3-ethoxy-1,1-dihydroxybutan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chetossale" EXACT [ChemIDplus:]
synonym: "3-Ethoxy-1,1-dihydroxy-2-butanone" EXACT [ChemIDplus:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "CCOC(C)C(=O)C(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRCRRHNVYVFNTM-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27762-78-3 "CAS Registry Number"
xref: KEGG DRUG:27762-78-3 "CAS Registry Number"
xref: KEGG DRUG:D04651 "KEGG DRUG"
xref: Beilstein:8677948 "Beilstein Registry Number"
is_a: CHEBI:22951
relationship: has_role CHEBI:35441

[Term]
id: CHEBI:18044
name: dialkyl ketone
alt_id: CHEBI:23663
alt_id: CHEBI:14136
alt_id: CHEBI:4485
synonym: "dialkyl ketones" EXACT [ChEBI:]
synonym: "dialkyl ketone" EXACT [UniProt:]
synonym: "Dialkyl ketone" EXACT [KEGG COMPOUND:]
synonym: "COR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C([*])=O" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C02146 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C29H58O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPVRGRJHOPAZOE-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:504-56-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08386 "KEGG COMPOUND"
xref: Beilstein:1799788 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Ethyl-n-butyl ketone" EXACT [ChemIDplus:]
synonym: "Aethylbutylketon" EXACT [ChemIDplus:]
synonym: "3-Heptanone" EXACT [ChemIDplus:]
synonym: "Butyl ethyl ketone" EXACT [ChemIDplus:]
synonym: "heptan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylbutylcetone" EXACT [ChemIDplus:]
synonym: "n-Butyl ethyl ketone" EXACT [ChemIDplus:]
synonym: "C7H14O" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCC(=O)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGAZZOYFWWSOGK-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:106-35-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:106-35-4 "CAS Registry Number"
xref: Beilstein:506161 "Beilstein Registry Number"
is_a: CHEBI:18044

[Term]
id: CHEBI:6807
name: methadone
alt_id: CHEBI:127576
synonym: "(+-)-methadone" EXACT [ChemIDplus:]
synonym: "6-(dimethylamino)-4,4-diphenylheptan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "methadonum" EXACT INN [ChemIDplus:]
synonym: "dl-Methadone" EXACT [NIST Chemistry WebBook:]
synonym: "methadone" RELATED INN [ChemIDplus:]
synonym: "6-Dimethylamino-4,4-diphenyl-3-heptanone" EXACT [NIST Chemistry WebBook:]
synonym: "CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USSIQXCVUWKGNF-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76-99-3 "CAS Registry Number"
xref: Beilstein:3213669 "Beilstein Registry Number"
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:50136
is_a: CHEBI:32876
relationship: has_functional_parent CHEBI:50139

[Term]
id: CHEBI:24523
name: heptenone
is_a: CHEBI:17087

[Term]
id: CHEBI:16310
name: sulcatone
alt_id: CHEBI:9324
alt_id: CHEBI:15134
alt_id: CHEBI:168730
alt_id: CHEBI:26818
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" EXACT [KEGG COMPOUND:]
synonym: "Sulcatone" EXACT [KEGG COMPOUND:]
synonym: "6-Methylhept-5-en-2-one" EXACT [KEGG COMPOUND:]
synonym: "sulcatone" EXACT [UniProt:]
synonym: "6-methylhept-5-en-2-one" RELATED [ChEBI:]
synonym: "6-methyl-5-hepten-2-one" EXACT [ChEBI:]
synonym: "C8H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHEPJGULSIKKTP-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:110-93-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07287 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "Propioin" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyhexan-3-one" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxy-3-hexanone" EXACT [UniProt:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)C(=O)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKCYVGUCBRYGTE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:4984-85-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02948 "KEGG COMPOUND"
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:11177
alt_id: CHEBI:552
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" EXACT [ChEBI:]
synonym: "C10H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)OC2(C)CCC1CC(=O)O2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAUZXNDCPVMFCH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04718 "KEGG COMPOUND"
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: "nonane-4,6-dione" EXACT [UniProt:]
synonym: "C9H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)CC(=O)CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDYWPVCQPUPOJV-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02445 "KEGG COMPOUND"
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" EXACT [ChEBI:]
is_a: CHEBI:17087
relationship: has_role CHEBI:26619

[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:19136
alt_id: CHEBI:739
def: "A tetracycline that has formula C22H22N2O8." []
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUAVZCXHIINBQU-TZEHPRKCDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03206 "KEGG COMPOUND"
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: "anhydrotetracycline" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXCVEERYMJZMMM-PUYFBGMEDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02811 "KEGG COMPOUND"
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:7871
alt_id: CHEBI:25811
is_a: CHEBI:26895

[Term]
id: CHEBI:27902
name: tetracycline
alt_id: CHEBI:491456
alt_id: CHEBI:608850
alt_id: CHEBI:574600
alt_id: CHEBI:26894
alt_id: CHEBI:467034
alt_id: CHEBI:45729
alt_id: CHEBI:9474
alt_id: CHEBI:473985
alt_id: CHEBI:466248
def: "A broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria." []
synonym: "tetracycline" EXACT [ChEBI:]
synonym: "Tetracyclin" EXACT [ChEBI:]
synonym: "Liquamycin" EXACT [ChemIDplus:]
synonym: "Anhydrotetracycline" RELATED [DrugBank:]
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" EXACT [ChemIDplus:]
synonym: "Deschlorobiomycin" EXACT [ChemIDplus:]
synonym: "tetracycline" RELATED INN [ChemIDplus:]
synonym: "Tsiklomitsin" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "Tetrazyklin" EXACT [ChEBI:]
synonym: "Abramycin" EXACT [ChemIDplus:]
synonym: "TETRACYCLINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFVLGDICTFRJMM-PZOPXDMEDB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00759 "DrugBank"
xref: Patent:US2712517 "Patent"
xref: Patent:US2886595 "Patent"
xref: Patent:US3005023 "Patent"
xref: Gmelin:1103368 "Gmelin Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:2230417 "Beilstein Registry Number"
xref: Patent:US3301899 "Patent"
xref: Patent:US3019173 "Patent"
xref: KEGG DRUG:D00201 "KEGG DRUG"
xref: Patent:US2699054 "Patent"
xref: ChemIDplus:60-54-8 "CAS Registry Number"
xref: MSDchem:TAC "MSDchem"
xref: KEGG COMPOUND:C06570 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-54-8 "CAS Registry Number"
relationship: has_role CHEBI:22582
relationship: has_role CHEBI:36047
relationship: has_role CHEBI:35820
relationship: has_role CHEBI:48001
is_a: CHEBI:26895

[Term]
id: CHEBI:25333
name: pretetramide
synonym: "pretetramides" EXACT [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:44053
alt_id: CHEBI:471561
alt_id: CHEBI:6939
def: "A tetracycline that has formula C23H27N3O7." []
synonym: "minociclinum" EXACT INN [DrugBank:]
synonym: "minociclina" EXACT INN [DrugBank:]
synonym: "minocycline" RELATED INN [ChemIDplus:]
synonym: "7-Dimethylamino-6-demethyl-6-deoxytetracycline" EXACT [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: "(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 [MSDchem:]
synonym: "Minocycline" EXACT [KEGG COMPOUND:]
synonym: "C23H27N3O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]4([H])C2)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYKFCLLONBREIL-FCDRLSKVDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10118-90-8 "CAS Registry Number"
xref: Beilstein:3077644 "Beilstein Registry Number"
xref: Patent:US3226436 "Patent"
xref: LIPID MAPS:LMPK07000002 "LIPID MAPS instance"
xref: DrugBank:DB01017 "DrugBank"
xref: KEGG DRUG:D05045 "KEGG DRUG"
xref: MSDchem:MIY "MSDchem"
xref: KEGG COMPOUND:10118-90-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07225 "KEGG COMPOUND"
is_a: CHEBI:26895
is_a: CHEBI:48132
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:50845
name: doxycycline
alt_id: CHEBI:42135
alt_id: CHEBI:4713
alt_id: CHEBI:471546
def: "A tetracycline that has formula C22H24N2O8." []
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" EXACT INN [ChemIDplus:]
synonym: "5-hydroxy-alpha-6-deoxytetracycline" EXACT [ChemIDplus:]
synonym: "doxycycline" RELATED INN [KEGG DRUG:]
synonym: "Vibramycin" EXACT BRAND_NAME [DrugBank:]
synonym: "doxycycline (anhydrous)" EXACT [ChemIDplus:]
synonym: "Supracyclin" EXACT BRAND_NAME [DrugBank:]
synonym: "doxiciclina" EXACT INN [ChemIDplus:]
synonym: "Doxycyclin" EXACT [ChEBI:]
synonym: "Jenacyclin" EXACT BRAND_NAME [DrugBank:]
synonym: "6alpha-deoxy-5-oxytetracycline" EXACT [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" EXACT [MSDchem:]
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@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]4([H])[C@H]2O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBIWCJUYHHGXTC-RFTRKGKODR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00254 "DrugBank"
xref: Beilstein:3041790 "Beilstein Registry Number"
xref: KEGG DRUG:D07876 "KEGG DRUG"
xref: ChemIDplus:564-25-0 "CAS Registry Number"
xref: Patent:US3200149 "Patent"
xref: Patent:US3019260 "Patent"
xref: MSDchem:DXT "MSDchem"
xref: KEGG COMPOUND:564-25-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06973 "KEGG COMPOUND"
is_a: CHEBI:26895

[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" EXACT INN [ChemIDplus:]
synonym: "lymecyclinum" EXACT INN [ChemIDplus:]
synonym: "N-Lysinomethyltetracycline" EXACT [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" EXACT [ChemIDplus:]
synonym: "Tetracycline-L-methylenelysine" EXACT [ChemIDplus:]
synonym: "N(2)-(((+)-5-Amino-5-carboxypentylamino)methyl)tetracycline" EXACT [ChemIDplus:]
synonym: "lymecycline" RELATED INN [KEGG DRUG:]
synonym: "Tetracycline-L-methylene lysine" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHEVKYYGXVEWNO-HVUYBFOODV" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00256 "DrugBank"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG DRUG:992-21-2 "CAS Registry Number"
xref: ChemIDplus:992-21-2 "CAS Registry Number"
xref: KEGG DRUG:D06884 "KEGG DRUG"
is_a: CHEBI:26895
relationship: has_role CHEBI:48001
relationship: has_role CHEBI:35820
relationship: has_role CHEBI:36047
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:48120
name: anthracycline
def: "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" EXACT [ChEBI:]
synonym: "anthracyclines" RELATED [ChEBI:]
relationship: has_role CHEBI:22582
is_a: CHEBI:48120

[Term]
id: CHEBI:42068
name: idarubicin
alt_id: CHEBI:35758
alt_id: CHEBI:42066
alt_id: CHEBI:258277
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" EXACT [ChEBI:]
synonym: "4-Demethoxydaunorubicin" EXACT [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)-" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDXDZDZNSLXDNA-TZNDIEGXBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58957-92-9 "CAS Registry Number"
xref: Beilstein:3641270 "Beilstein Registry Number"
is_a: CHEBI:49322
is_a: CHEBI:35315
relationship: has_parent_hydride CHEBI:32600

[Term]
id: CHEBI:42053
name: nemorubicin
def: "An anthracycline antibiotic that has formula C32H37NO13." []
synonym: "3'-DESAMINO-3'-(2-METHOXY-4-MORPHOLINYL)-DOXORUBICIN" EXACT [MSDchem:]
synonym: "3'-deamino-3'-(2-methoxymorpholin-4-yl)doxorubicin" EXACT [ChEBI:]
synonym: "Methoxymorpholino-doxorubicin" EXACT [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" EXACT [ChemIDplus:]
synonym: "Methoxymorpholinyl doxorubicin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTMCWCONSULRHO-UHQPFXKFBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108852-90-0 "CAS Registry Number"
xref: MSDchem:DMM "MSDchem"
relationship: has_functional_parent CHEBI:28748
is_a: CHEBI:38785
is_a: CHEBI:49322

[Term]
id: CHEBI:31856
name: mithramycin
alt_id: CHEBI:525390
synonym: "Mithramycine" EXACT [ChemIDplus:]
synonym: "aureolic acid" RELATED [ChemIDplus:]
synonym: "Plicamycin" EXACT [KEGG DRUG:]
synonym: "Plicamycine" EXACT [ChemIDplus:]
synonym: "Plicamycinum" EXACT [ChEBI:]
synonym: "Mithracin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFCUWKMKBJTWLW-BKHRDMLABE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18378-89-7 "CAS Registry Number"
xref: KEGG DRUG:D00468 "KEGG DRUG"
xref: KEGG COMPOUND:C12389 "KEGG COMPOUND"
xref: ChemIDplus:18378-89-7 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:23007
relationship: has_role CHEBI:37416
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RACGRCLGVYXIAO-YOKWENHEBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16234-96-1 "CAS Registry Number"
xref: KEGG COMPOUND:C12424 "KEGG COMPOUND"
xref: KEGG COMPOUND:16234-96-1 "CAS Registry Number"
xref: Beilstein:3041138 "Beilstein Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:48120

[Term]
id: CHEBI:41977
name: daunorubicin
alt_id: CHEBI:436913
alt_id: CHEBI:4330
alt_id: CHEBI:41970
alt_id: CHEBI:23560
def: "An anthracycline that has formula C27H29NO10." []
synonym: "daunorubicin" RELATED INN [ChemIDplus:]
synonym: "daunorubicinum" EXACT INN [ChemIDplus:]
synonym: "(+)-daunomycin" EXACT [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" EXACT [ChemIDplus:]
synonym: "acetyladriamycin" EXACT [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" EXACT [ChemIDplus:]
synonym: "Daunorubicin" EXACT [KEGG COMPOUND:]
synonym: "Daunomycin" EXACT [KEGG COMPOUND:]
synonym: "DAUNOMYCIN" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=STQGQHZAVUOBTE-VGBVRHCVBQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK13050002 "LIPID MAPS instance"
xref: ChemIDplus:20830-81-3 "CAS Registry Number"
xref: ChemIDplus:1445583 "Beilstein Registry Number"
xref: KEGG COMPOUND:20830-81-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01907 "KEGG COMPOUND"
xref: MSDchem:DM1 "MSDchem"
is_a: CHEBI:48120
relationship: has_parent_hydride CHEBI:32600
is_a: CHEBI:22507

[Term]
id: CHEBI:28748
name: doxorubicin
alt_id: CHEBI:178759
alt_id: CHEBI:22270
alt_id: CHEBI:2496
alt_id: CHEBI:42031
def: "A deoxy hexoside 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" EXACT [ChEBI:]
synonym: "14-hydroxydaunomycin" EXACT [ChemIDplus:]
synonym: "14-hydroxydaunorubicine" EXACT [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" EXACT [ChemIDplus:]
synonym: "doxorubicinum" EXACT INN [ChemIDplus:]
synonym: "doxorubicine" EXACT INN [ChemIDplus:]
synonym: "doxorubicin" RELATED INN [ChemIDplus:]
synonym: "Adriamycin" EXACT [KEGG COMPOUND:]
synonym: "Doxorubicin" EXACT [KEGG COMPOUND:]
synonym: "DOXORUBICIN" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOJJSUZBOXZQNB-TZSSRYMLBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23214-92-8 "CAS Registry Number"
xref: LIPID MAPS:LMPK13050001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01661 "KEGG COMPOUND"
xref: KEGG COMPOUND:23214-92-8 "CAS Registry Number"
xref: MSDchem:DM2 "MSDchem"
relationship: has_parent_hydride CHEBI:32600
is_a: CHEBI:35315
is_a: CHEBI:36141
is_a: CHEBI:48120

[Term]
id: CHEBI:41576
name: 3'-deamino-3'-(3-cyanomorpholin-4-yl)doxorubicin
def: "A nitrile that has formula C32H34N2O12." []
synonym: "3'-DESAMINO-3'-(3-CYANO-4-MORPHOLINYL)-DOXORUBICIN" EXACT [MSDchem:]
synonym: "3'-(3-Cyano-4-morpholinyl)-3'-deamino-adriamycin" EXACT [ChemIDplus:]
synonym: "Cyanomorpholinoadriamycin" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIMDLWDNDGKDTJ-QLKYHASDBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88254-07-3 "CAS Registry Number"
xref: MSDchem:CMD "MSDchem"
xref: Beilstein:6050053 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28748
is_a: CHEBI:38785
is_a: CHEBI:18379
relationship: has_role CHEBI:35610

[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 [MSDchem:]
synonym: "C26H27NO10" RELATED FORMULA [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROILTUODAPUWLG-NRFWZUBKBT" EXACT InChIKey [ChEBI:]
xref: MSDchem:DM4 "MSDchem"
relationship: has_functional_parent CHEBI:28748
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDQGEKGUTOTUNV-TZSSRYMLBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:9032204 "Beilstein Registry Number"
xref: ChemIDplus:83997-75-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28748
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" EXACT [MSDchem:]
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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H29INO10/h29H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDQGEKGUTOTUNV-PMCLIHKIDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:DM7 "MSDchem"
is_a: CHEBI:37142
relationship: is_conjugate_base_of CHEBI:47897
relationship: has_functional_parent CHEBI:28748

[Term]
id: CHEBI:47898
name: 4'-epidoxorubicin
alt_id: CHEBI:101114
synonym: "Epiadriamycin" EXACT [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" EXACT [ChemIDplus:]
synonym: "4'-Epiadriamycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOJJSUZBOXZQNB-VTZDEGQIBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1445812 "Beilstein Registry Number"
xref: ChemIDplus:56420-45-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28748
relationship: is_conjugate_acid_of CHEBI:41983

[Term]
id: CHEBI:41983
name: 4'-epidoxorubicinium
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: "4'-EPIDOXORUBICIN" EXACT [MSDchem:]
synonym: "C27H30NO11" RELATED FORMULA [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC27H30NO11/h28H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOJJSUZBOXZQNB-HCHUQNLMDW" EXACT InChIKey [ChEBI:]
xref: MSDchem:DM6 "MSDchem"
relationship: has_functional_parent CHEBI:28748
relationship: is_conjugate_base_of CHEBI:47898

[Term]
id: CHEBI:44504
name: nogalamycin
def: "An anthracycline that has formula C39H49NO16." []
synonym: "Nogalamycinum" EXACT [ChemIDplus:]
synonym: "Nogalamycine" EXACT [ChemIDplus:]
synonym: "NOGALAMYCIN" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAZYQGHSTXUZJF-ZBRHGPMOBK" EXACT InChIKey [ChEBI:]
xref: MSDchem:NGM "MSDchem"
xref: ChemIDplus:1404-15-5 "CAS Registry Number"
is_a: CHEBI:48120
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:25106
name: macrolide
def: "Macrocyclic lactones with a ring of twelve or more members." []
synonym: "macrolides" RELATED [ChEBI:]
synonym: "macrolide" EXACT [ChEBI:]
synonym: "Makrolid" EXACT [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: "Makrolidantibiotika" EXACT [ChEBI:]
synonym: "macrolide antibiotics" EXACT [ChEBI:]
is_a: CHEBI:25106
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:23953
name: erythromycins
is_a: CHEBI:25105
relationship: has_functional_parent CHEBI:23955

[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:]
xref: Patent:US2653899 "Patent"
is_a: CHEBI:23953

[Term]
id: CHEBI:42355
name: erythromycin A
alt_id: CHEBI:112506
alt_id: CHEBI:42352
alt_id: CHEBI:553910
alt_id: CHEBI:4841
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: "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" EXACT [IUPAC:]
synonym: "erythromycinum" EXACT INN [ChemIDplus:]
synonym: "eritromicina" RELATED INN [ChemIDplus:]
synonym: "erythromycin" RELATED INN [ChemIDplus:]
synonym: "ERYTHROMYCIN A" EXACT [MSDchem:]
synonym: "Abomacetin" EXACT [KEGG COMPOUND:]
synonym: "Erythromycin" EXACT [KEGG COMPOUND:]
synonym: "Erythromycin A" EXACT [KEGG COMPOUND:]
synonym: "C37H67NO13" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C37H67NO13" 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(=O)[C@H](C)[C@@H](O)[C@]1(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULGZDMOVFRHVEP-RWJQBGPGBH" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00199 "DrugBank"
xref: Beilstein:75279 "Beilstein Registry Number"
xref: ChemIDplus:114-07-8 "CAS Registry Number"
xref: Patent:US2823203 "Patent"
xref: KEGG DRUG:D00140 "KEGG DRUG"
xref: LIPID MAPS:LMPK04000006 "LIPID MAPS instance"
xref: MSDchem:ERY "MSDchem"
xref: KEGG COMPOUND:114-07-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01912 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:48848
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" EXACT [ChemIDplus:]
synonym: "erythromycin propionate" EXACT [ChemIDplus:]
synonym: "propionylerythromycin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYQXKHPOXXXCTP-CSLYCKPJBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:134-36-1 "CAS Registry Number"
xref: Beilstein:76686 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:42355
is_a: CHEBI:48924

[Term]
id: CHEBI:48844
name: roxithromycin
def: "Semisynthetic derivative of erythromycin A." []
synonym: "9-[O-(2-methoxyethoxymethyl)-oxime] of erythromycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXZBMPWDPOLZGW-HITVVWEBBY" EXACT InChIKey [ChEBI:]
xref: Patent:FR2473525 "Patent"
xref: Beilstein:6951235 "Beilstein Registry Number"
xref: Patent:US4349545 "Patent"
xref: DrugBank:DB00778 "DrugBank"
relationship: has_functional_parent CHEBI:42355
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" EXACT [MSDchem:]
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: "roxitromicina" EXACT INN [ChemIDplus:]
synonym: "roxithromycine" EXACT INN [ChemIDplus:]
synonym: "roxithromycin" RELATED INN [ChemIDplus:]
synonym: "(9E)-erythromycin 9-(O-((2-methoxyethoxy)methyl)oxime)" EXACT [ChemIDplus:]
synonym: "roxithromycinum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXZBMPWDPOLZGW-XMRMVWPWBP" EXACT InChIKey [ChEBI:]
xref: MSDchem:ROX "MSDchem"
xref: ChemIDplus:80214-83-1 "CAS Registry Number"
xref: Beilstein:5900029 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXZBMPWDPOLZGW-HEWSMUCTBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13173 "KEGG COMPOUND"
xref: KEGG DRUG:D01710 "KEGG DRUG"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRUSTPADOGZAML-LMXGZOGMBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06634 "KEGG COMPOUND"
xref: ChemIDplus:41451-91-6 "CAS Registry Number"
is_a: CHEBI:48923
relationship: has_functional_parent CHEBI:42355

[Term]
id: CHEBI:28196
name: erythromycin B
alt_id: CHEBI:4842
alt_id: CHEBI:23949
def: "An erythromycin that has formula C37H67NO12." []
synonym: "berythromycin" EXACT 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" EXACT [ChemIDplus:]
synonym: "beritromicina" EXACT INN [ChemIDplus:]
synonym: "berythromycine" EXACT INN [ChemIDplus:]
synonym: "berythromycinum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDRYSCOQVVUBIJ-PPGFLMPOBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:74652 "Beilstein Registry Number"
xref: ChemIDplus:5206722 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK04000012 "LIPID MAPS instance"
xref: KEGG DRUG:D03098 "KEGG DRUG"
xref: KEGG COMPOUND:C06653 "KEGG COMPOUND"
xref: ChemIDplus:527-75-3 "CAS Registry Number"
is_a: CHEBI:48923
relationship: has_functional_parent CHEBI:27977

[Term]
id: CHEBI:28672
name: erythromycin C
alt_id: CHEBI:4843
alt_id: CHEBI:23950
alt_id: CHEBI:472444
def: "An erythromycin that has formula C36H65NO13." []
synonym: "(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-4-(2,6-dideoxy-3-C-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: "3''-O-demethylerythromycin" EXACT [ChemIDplus:]
synonym: "Erythromycin C" EXACT [KEGG COMPOUND:]
synonym: "C36H65NO13" 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@]1(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWFRKHPRXPSWNT-QNPWSHAKBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:75000 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06616 "KEGG COMPOUND"
xref: ChemIDplus:1675-02-1 "CAS Registry Number"
is_a: CHEBI:48923
relationship: has_functional_parent CHEBI:48848

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLQUUOKNEOQBSW-KEGKUKQHBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8466359 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06633 "KEGG COMPOUND"
is_a: CHEBI:48923
relationship: has_functional_parent CHEBI:27977

[Term]
id: CHEBI:48924
name: erythromycin derivative
is_a: CHEBI:23953

[Term]
id: CHEBI:17658
name: tylosin
alt_id: CHEBI:27172
alt_id: CHEBI:164102
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBPYTXDJUQJLPQ-VMXQISHHBH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK04000004 "LIPID MAPS instance"
xref: KEGG COMPOUND:1401-69-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01457 "KEGG COMPOUND"
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
relationship: has_role CHEBI:39216
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" EXACT [ChemIDplus:]
synonym: "Avid" EXACT [ChemIDplus:]
synonym: "avermectin B1" EXACT [ChemIDplus:]
synonym: "Abamectin" EXACT [ChemIDplus:]
synonym: "MK 936" EXACT [ChemIDplus:]
synonym: "Agri-Mek" EXACT [ChemIDplus:]
xref: ChemIDplus:71751-41-2 "CAS Registry Number"
is_a: CHEBI:39213
relationship: has_part CHEBI:29534
relationship: has_part CHEBI:29537
is_a: CHEBI:39219
relationship: has_role CHEBI:39217

[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
relationship: has_part CHEBI:39228
relationship: has_part CHEBI:39229

[Term]
id: CHEBI:39209
name: macrolide insecticide
relationship: has_role CHEBI:39208
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" EXACT [ChemIDplus:]
synonym: "Tracer Naturalyte" EXACT [ChemIDplus:]
xref: ChemIDplus:168316-95-8 "CAS Registry Number"
is_a: CHEBI:39210
relationship: has_part CHEBI:9232
relationship: has_part CHEBI:9230

[Term]
id: CHEBI:9230
name: spinosyn A
alt_id: CHEBI:562279
def: "A spinosyn that has formula C41H65NO10." []
synonym: "A 83543A" EXACT [ChemIDplus:]
synonym: "lepicidin A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRJQTHAZUNRMPR-UYQKXTDMBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:131929-60-7 "CAS Registry Number"
xref: Beilstein:6838034 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11054 "KEGG COMPOUND"
xref: ChemIDplus:131929-60-7 "CAS Registry Number"
is_a: CHEBI:39207
is_a: CHEBI:39210

[Term]
id: CHEBI:9232
name: spinosyn D
alt_id: CHEBI:562280
def: "A spinosyn that has formula C42H67NO10." []
synonym: "Spinosyn D" EXACT [KEGG COMPOUND:]
synonym: "A 83543D" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDECBWLKMPEKPM-PSCJHHPTBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:131929-63-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11056 "KEGG COMPOUND"
xref: Beilstein:8181763 "Beilstein Registry Number"
xref: ChemIDplus:131929-63-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(4''R)- 4''-deoxy-4''-(methylamino)avermectin B1" EXACT [ChemIDplus:]
synonym: "emamectin" EXACT [ChemIDplus:]
xref: ChemIDplus:137335-79-6 "CAS Registry Number"
xref: ChemIDplus:119791-41-2 "CAS Registry Number"
is_a: CHEBI:39213
relationship: has_part CHEBI:39231
relationship: has_part CHEBI:39232

[Term]
id: CHEBI:39233
name: emamectin benzoate
synonym: "(4''R)-4''-deoxy-4''-(methylamino)avermectin B1 benzoate" EXACT [ChemIDplus:]
synonym: "methylamino abamectin benzoate" EXACT [ChemIDplus:]
synonym: "Emamectin benzoate" EXACT [ChemIDplus:]
synonym: "MK 244" EXACT [ChemIDplus:]
synonym: "Proclaim" EXACT [ChemIDplus:]
xref: ChemIDplus:155569-91-8 "CAS Registry Number"
xref: ChemIDplus:137512-74-4 "CAS Registry Number"
is_a: CHEBI:39213
relationship: has_part CHEBI:39230

[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" EXACT [ChemIDplus:]
synonym: "ascotoxin" EXACT [ChemIDplus:]
synonym: "cyanein" EXACT [ChemIDplus:]
synonym: "Brefeldin A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQNZDYYTLMIZCT-KQPMLPITBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:25191 "Beilstein Registry Number"
xref: Beilstein:5282047 "Beilstein Registry Number"
xref: ChemIDplus:20350-15-6 "CAS Registry Number"
is_a: CHEBI:25105

[Term]
id: CHEBI:2955
name: azithromycin
alt_id: CHEBI:112428
def: "A macrolide antibiotic that has formula C38H72N2O12." []
synonym: "Azenil" EXACT BRAND_NAME [DrugBank:]
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" EXACT [ChemIDplus:]
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" EXACT INN [ChemIDplus:]
synonym: "Azifast" EXACT BRAND_NAME [ChEBI:]
synonym: "Zithromax" EXACT BRAND_NAME [DrugBank:]
synonym: "Hemomycin" EXACT BRAND_NAME [DrugBank:]
synonym: "Zmax" EXACT BRAND_NAME [DrugBank:]
synonym: "Azimakrol" EXACT BRAND_NAME [ChEBI:]
synonym: "azithromycinum" EXACT INN [ChemIDplus:]
synonym: "Azigram" EXACT BRAND_NAME [ChEBI:]
synonym: "azithromycine" EXACT INN [ChemIDplus:]
synonym: "Azitromin" EXACT BRAND_NAME [ChEBI:]
synonym: "C38H72N2O12" 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]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQTOSJVFKKJCRP-BICOPXKEBK" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07486 "KEGG DRUG"
xref: KEGG COMPOUND:C06838 "KEGG COMPOUND"
xref: ChemIDplus:83905-01-5 "CAS Registry Number"
xref: DrugBank:DB00207 "DrugBank"
xref: Patent:BE892357 "Patent"
xref: Patent:US4517359 "Patent"
xref: Beilstein:5387583 "Beilstein Registry Number"
relationship: has_role CHEBI:36047
is_a: CHEBI:25105

[Term]
id: CHEBI:34546
name: azithromycin dihydrate
def: "A hydrate that has formula C38H76N2O14." []
synonym: "Azidromic" EXACT BRAND_NAME [ChEBI:]
synonym: "Azitral" EXACT BRAND_NAME [ChEBI:]
synonym: "Tromix" EXACT BRAND_NAME [DrugBank:]
synonym: "Zitromax" EXACT BRAND_NAME [DrugBank:]
synonym: "Misultina" EXACT BRAND_NAME [DrugBank:]
synonym: "Azitroxil" EXACT 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" EXACT BRAND_NAME [ChEBI:]
synonym: "Vinzam" EXACT BRAND_NAME [DrugBank:]
synonym: "Azimix" EXACT BRAND_NAME [ChEBI:]
synonym: "Sumamed" EXACT BRAND_NAME [DrugBank:]
synonym: "Azitrom" EXACT BRAND_NAME [ChEBI:]
synonym: "Azitrix" EXACT BRAND_NAME [ChEBI:]
synonym: "Azitrona Klonal" EXACT BRAND_NAME [ChEBI:]
synonym: "Azitrox" EXACT BRAND_NAME [ChEBI:]
synonym: "Acitrocin" EXACT BRAND_NAME [ChEBI:]
synonym: "Azitromax" EXACT 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]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRMPHJKQVUDLQE-KUJJYQHYBS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02134 "KEGG DRUG"
xref: ChemIDplus:117772-70-0 "CAS Registry Number"
xref: DrugBank:DB00207 "DrugBank"
is_a: CHEBI:35505
relationship: has_part CHEBI:2955

[Term]
id: CHEBI:2682
name: amphotericin B
alt_id: CHEBI:566395
alt_id: CHEBI:106303
def: "A macrolide antibiotic used to treat potentially life-threatening fungal infections." []
synonym: "amphotericin B" RELATED INN [KEGG DRUG:]
synonym: "Liposomal Amphotericin B" EXACT [DrugBank:]
synonym: "AMPH-B" EXACT [DrugBank:]
synonym: "amphotericine B" EXACT INN [ChemIDplus:]
synonym: "amfotericina B" EXACT 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" EXACT [DrugBank:]
synonym: "amphotericinum B" EXACT INN [ChemIDplus:]
synonym: "C47H73NO17" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APKFDSVGJQXUKY-YQFBPWLTDP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00203 "KEGG DRUG"
xref: Beilstein:4645978 "Beilstein Registry Number"
xref: DrugBank:DB00681 "DrugBank"
xref: DrugBank:1397-89-3 "CAS Registry Number"
xref: KEGG DRUG:1397-89-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06573 "KEGG COMPOUND"
xref: ChemIDplus:1397-89-3 "CAS Registry Number"
xref: Patent:US2908611 "Patent"
xref: ChEBI:LMPK06000002 "LIPID MAPS instance"
xref: KEGG COMPOUND:1397-89-3 "CAS Registry Number"
xref: ChEMBL:17507115 "PubMed citation"
xref: ChEMBL:1732516 "PubMed citation"
is_a: CHEBI:25105
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:35820

[Term]
id: CHEBI:277842
name: amphotericin B methyl ester
def: "The methyl ester of amphotericin B." []
synonym: "Methylamphotericin B" EXACT [ChemIDplus:]
synonym: "Amphotericin B Me Ester" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAZIZEMIKKIBCA-TYVGYKFWBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:36148-89-7 "CAS Registry Number"
xref: Beilstein:6264916 "Beilstein Registry Number"
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:2682
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:35441

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLUGUZJQJYVUHS-IDXDZYHTBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1612598 "Beilstein Registry Number"
xref: ChemIDplus:3148-09-2 "CAS Registry Number"
xref: KEGG COMPOUND:3148-09-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09746 "KEGG COMPOUND"
is_a: CHEBI:55517
is_a: CHEBI:25105
is_a: CHEBI:32955

[Term]
id: CHEBI:31753
name: leucomycin V
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYJOGTQLTFNMQG-KJHBSLKPBO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25022
is_a: CHEBI:25105

[Term]
id: CHEBI:25022
name: leucomycin
is_a: CHEBI:25106

[Term]
id: CHEBI:15906
name: demethylmacrocin
alt_id: CHEBI:14109
alt_id: CHEBI:23609
alt_id: CHEBI:4398
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" EXACT [ChEBI:]
synonym: "Demethylmacrocin" EXACT [KEGG COMPOUND:]
synonym: "2'''-O-Demethyllactenocin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALZAOGATQMXJKX-UQRCBBHQBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02400 "KEGG COMPOUND"
is_a: CHEBI:25022

[Term]
id: CHEBI:17371
name: macrocin
alt_id: CHEBI:6626
alt_id: CHEBI:25104
alt_id: CHEBI:14551
alt_id: CHEBI:164242
def: "A leucomycin that has formula C45H75NO17." []
synonym: "3(sup C)-O-Demethyltylosin" EXACT [ChemIDplus:]
synonym: "Tylosin C" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFUYRGNJTFAODM-HQCAVAADBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6468979 "Beilstein Registry Number"
xref: ChemIDplus:11049-15-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00744 "KEGG COMPOUND"
xref: KEGG COMPOUND:11049-15-3 "CAS Registry Number"
is_a: CHEBI:25022

[Term]
id: CHEBI:25675
name: oligomycin
relationship: has_role CHEBI:20854
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:14682
alt_id: CHEBI:25659
def: "An oleandomycin 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" EXACT [KEGG COMPOUND:]
synonym: "Landomycin" EXACT [KEGG COMPOUND:]
synonym: "Oleandomycin" EXACT [KEGG COMPOUND:]
synonym: "Matromycin" EXACT [KEGG COMPOUND:]
synonym: "Romicil" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZPAKFUAFGMUPI-QESOVKLGBQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK04000007 "LIPID MAPS instance"
xref: ChemIDplus:3922-90-5 "CAS Registry Number"
xref: Beilstein:74476 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01946 "KEGG COMPOUND"
xref: KEGG COMPOUND:3922-90-5 "CAS Registry Number"

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: "An aminoglycoside phosphate that has formula C35H62NO15P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGECXLDCKVMKRN-QLIAKTGFDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03796 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16869
is_a: CHEBI:36974


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VESRDXZDAAOUHS-KXRJSVEIBD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:131929-61-8 "CAS Registry Number"
xref: Beilstein:4899260 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11055 "KEGG COMPOUND"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "3-O-Mycarosylerythronolide B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWWXDCNRNMZGEN-UPOWUTDQBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06630 "KEGG COMPOUND"
xref: ChemIDplus:34698-88-9 "CAS Registry Number"
is_a: CHEBI:23955

[Term]
id: CHEBI:16089
name: 6-deoxyerythronolide B
alt_id: CHEBI:2182
alt_id: CHEBI:20715
alt_id: CHEBI:41952
alt_id: CHEBI:12213
def: "An erythronolide that has formula C21H38O6." []
synonym: "3,5,11-Trihydroxyerythranolid-9-one" EXACT [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" EXACT [ChemIDplus:]
synonym: "6-Deoxyerythronolide B" EXACT [KEGG COMPOUND:]
synonym: "6-DEOXYERYTHRONOLIDE B" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQZOLNNEQAKEHT-IBBGRPSABV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15797-36-1 "CAS Registry Number"
xref: LIPID MAPS:LMPK04000002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03240 "KEGG COMPOUND"
xref: MSDchem:DEB "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "Erythronolid B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFBRGCCVTUPRFQ-HWRKYNCUBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1354077 "Beilstein Registry Number"
xref: ChemIDplus:3225-82-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06635 "KEGG COMPOUND"
is_a: CHEBI:23955

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVTFLQUPRIIRFE-QUMKBVJLBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4570921 "Beilstein Registry Number"
xref: ChemIDplus:26754-37-0 "CAS Registry Number"
is_a: CHEBI:23955

[Term]
id: CHEBI:50344
name: avermectin
synonym: "avermectin" EXACT [ChEBI:]
synonym: "avermectins" EXACT [ChEBI:]
is_a: CHEBI:25106

[Term]
id: CHEBI:29534
name: avermectin B1a
def: "An avermectin that has formula C48H72O14." []
synonym: "abamectin component B1a" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRZXIRBKKLTSOM-XPNPUAGNBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:65195-55-3 "CAS Registry Number"
xref: ChemIDplus:65195-55-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11983 "KEGG COMPOUND"
xref: LIPID MAPS:LMPK04000024 "LIPID MAPS instance"
xref: Beilstein:3645625 "Beilstein Registry Number"
is_a: CHEBI:50344

[Term]
id: CHEBI:29537
name: avermectin B1b
def: "An avermectin that has formula C47H70O14." []
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: "(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" EXACT [IUPAC:]
synonym: "Avermectin B1b" EXACT [KEGG COMPOUND:]
synonym: "abamectin component B1b" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFUKERYTFURFGA-PVVXTEPVBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65195-56-4 "CAS Registry Number"
xref: KEGG COMPOUND:65195-56-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11967 "KEGG COMPOUND"
xref: Beilstein:8399072 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK04000020 "LIPID MAPS instance"
is_a: CHEBI:50344

[Term]
id: CHEBI:50345
name: milbemycin
synonym: "milbemycins" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLBGSRMUSVULIE-GSMJGMFJBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51596-10-2 "CAS Registry Number"
xref: Beilstein:4282089 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOZIAWLUULBIPN-LRBNAKOIBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4282366 "Beilstein Registry Number"
xref: ChemIDplus:51596-11-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXEGAUYXQAKHKJ-NSBHKLITBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8671728 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXIOOXFZLKCVHK-UTAOKEBVBT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50346

[Term]
id: CHEBI:9168
name: rapamycin
def: "A macrolide that has formula C51H79NO13." []
synonym: "Rapamune" EXACT BRAND_NAME [DrugBank:]
synonym: "(-)-Rapamycin" EXACT [ChemIDplus:]
synonym: "Antibiotic AY 22989" EXACT [DrugBank:]
synonym: "Sirolimus" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFJCIRLUMZQUOT-KLHQEZAJBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07909 "KEGG COMPOUND"
xref: KEGG COMPOUND:53123-88-9 "CAS Registry Number"
xref: ChemIDplus:53123-88-9 "CAS Registry Number"
xref: LIPID MAPS:LMPK06000003 "LIPID MAPS instance"
xref: KEGG DRUG:D00753 "KEGG DRUG"
xref: DrugBank:DB00877 "DrugBank"
is_a: CHEBI:25106
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:48126
name: octaketide
def: "Polyketide compounds that are synthesized from eight ketide units. They are derivatives of a 16-carbon skeleton." []
synonym: "octaketides" EXACT [ChEBI:]
synonym: "octaketide" EXACT [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:48127
name: nonaketide
def: "Polyketide compounds that are synthesized from nine ketide units. They are derivatives of a 18-carbon skeleton." []
synonym: "nonaketide" EXACT [ChEBI:]
synonym: "nonaketides" EXACT [ChEBI:]
is_a: CHEBI:26188

[Term]
id: CHEBI:48128
name: decaketide
def: "Polyketide compounds that are synthesized from ten ketide units. They are derivatives of a 20-carbon skeleton." []
synonym: "decaketide" EXACT [ChEBI:]
synonym: "decaketides" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIHTXGRVQBTVRE-KFYAXVMHBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2067481 "Beilstein Registry Number"
xref: ChemIDplus:6680-06-4 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
xref: Patent:DE1072775 "Patent"
is_a: CHEBI:23007
is_a: CHEBI:52513

[Term]
id: CHEBI:34638
name: chromomycin A3
def: "A chromomycin that has formula C57H82O26." []
synonym: "Toyomycin" EXACT [KEGG COMPOUND:]
synonym: "Aburamycin B" EXACT [KEGG COMPOUND:]
synonym: "3(B)-O-(4-O-acetyl-2,6-dideoxy-3-C-methyl-alpha-L-arabinohexopyranosyl)-7-methylolivomycin D" EXACT [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: "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]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYVSOIYQKUDENJ-WKSBCEQHBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7059-24-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13569 "KEGG COMPOUND"
xref: Beilstein:6630334 "Beilstein Registry Number"
xref: KEGG DRUG:D02062 "KEGG DRUG"
xref: KEGG COMPOUND:7059-24-7 "CAS Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCOLTXUAPMAMPP-AJVJTBPOBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6988-58-5 "CAS Registry Number"
xref: Beilstein:6266057 "Beilstein Registry Number"
is_a: CHEBI:52515
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:48129
name: benzoisochromanequinone
def: "A class of Streptomyces aromatic polyketide antibiotics." []
synonym: "benzoisochromanequinone" EXACT [ChEBI:]
synonym: "benzoisochromanequinones" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXTIILIJTTYSLT-IJFOFYHHDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:76401 "Beilstein Registry Number"
xref: KEGG COMPOUND:1397-77-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06691 "KEGG COMPOUND"
xref: ChemIDplus:1397-77-9 "CAS Registry Number"
is_a: CHEBI:48129

[Term]
id: CHEBI:5533
name: granaticin
synonym: "Litomycin" EXACT [ChemIDplus:]
synonym: "Litmomycin" EXACT [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" EXACT [IUPAC:]
synonym: "Granaticin" EXACT [KEGG COMPOUND:]
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: "Granaticin A" EXACT [ChemIDplus:]
synonym: "Granatomycin C" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBQXQYSJPWXZJL-NWVAQQJZBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19879-06-2 "CAS Registry Number"
xref: KEGG COMPOUND:19879-06-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06799 "KEGG COMPOUND"
relationship: has_role CHEBI:35610
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZALAFWZWSLVCID-QGZDFRGLDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5184599 "Beilstein Registry Number"
is_a: CHEBI:48129

[Term]
id: CHEBI:48201
name: frenolicin B
alt_id: CHEBI:576722
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVCPRTNVVRPELB-YRUZYCQGBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6436493 "Beilstein Registry Number"
xref: ChemIDplus:68930-68-7 "CAS Registry Number"
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" EXACT [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" EXACT [IUPAC:]
synonym: "Nanafrocine" EXACT INN [ChemIDplus:]
synonym: "Nanomycin A" EXACT [ChemIDplus:]
synonym: "Nanafrocin" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "(1S,3R)-Nanaomycin A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCJHPTKRISJQTN-VESALNRJDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52934-83-5 "CAS Registry Number"
xref: Beilstein:7182745 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10377 "KEGG COMPOUND"
xref: KEGG COMPOUND:52934-83-5 "CAS Registry Number"
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" EXACT [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: "Kerriamycin B" EXACT [ChemIDplus:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJSYXNOFZQFOAN-FXPMUEKOBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3584862 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12413 "KEGG COMPOUND"
xref: ChemIDplus:98474-21-6 "CAS Registry Number"
relationship: has_role CHEBI:35610
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQVIKROZFPIERS-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12390 "KEGG COMPOUND"
is_a: CHEBI:48130

[Term]
id: CHEBI:48207
name: kinamycin
synonym: "kinamycins" EXACT [ChEBI:]
is_a: CHEBI:48130

[Term]
id: CHEBI:31751
name: kinamycin D
alt_id: CHEBI:460072
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPVVXTRWIKTJBS-DXBBTUNJBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:505073 "Beilstein Registry Number"
xref: ChemIDplus:35303-14-1 "CAS Registry Number"
xref: KEGG COMPOUND:C12394 "KEGG COMPOUND"
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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXDLFLPONIABIS-OLKYXYMIBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:505519 "Beilstein Registry Number"
xref: ChemIDplus:35303-08-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZCOWBDCSCNWHJ-MTQWCTHYBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:503790 "Beilstein Registry Number"
xref: ChemIDplus:35303-13-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIYPIUWXCOFASH-OLKYXYMIBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35303-12-9 "CAS Registry Number"
xref: Beilstein:505520 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JICRGPYPFORQJA-MLHJIOFPBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50556-18-8 "CAS Registry Number"
xref: Beilstein:5420991 "Beilstein Registry Number"
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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRKARNRSYLXVBE-MTQWCTHYBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:120796-26-1 "CAS Registry Number"
is_a: CHEBI:48207

[Term]
id: CHEBI:48217
name: jadomycin
synonym: "jadomycins" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UITDBHSAZAFMFR-SPCPTRTPBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:149633-99-8 "CAS Registry Number"
xref: KEGG COMPOUND:149633-99-8 "CAS Registry Number"
xref: KEGG COMPOUND:C12395 "KEGG COMPOUND"
is_a: CHEBI:48217

[Term]
id: CHEBI:48132
name: tetracenomycin
def: "Polyketides based on a tetracene ring structure." []
synonym: "tetracenomycins" EXACT [ChEBI:]
is_a: CHEBI:26188
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:32197
name: tetracenomycin A2
def: "A tetracenequinone that has formula C23H18O8." []
synonym: "Tcm A2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXLGPMDGOMEFBX-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:82277-62-1 "CAS Registry Number"
xref: KEGG COMPOUND:C12371 "KEGG COMPOUND"
xref: Beilstein:5460638 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXOLVKMMHKZPPM-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:5452962 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12377 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPQJRJBZGLDTMW-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12378 "KEGG COMPOUND"
xref: Beilstein:5459754 "Beilstein Registry Number"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSKLWYCTXNPUBB-LELJVTLKCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12369 "KEGG COMPOUND"
xref: ChemIDplus:117241-62-0 "CAS Registry Number"
xref: Beilstein:6827928 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZKZJERAFMFNMF-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12376 "KEGG COMPOUND"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXCNORDLEQIUCT-LELJVTLKCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12368 "KEGG COMPOUND"
xref: ChemIDplus:117241-61-9 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQYUIUSZANHVJK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12375 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32202
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBGPMJPFKHUCCA-LELJVTLKCJ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJSNGVYBQJIGRT-HXTKINSTCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:149791-45-7 "CAS Registry Number"
xref: KEGG COMPOUND:C12367 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHUWFKLKKCQTOL-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12373 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32205
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVIPDYYHLHEFDF-WEPUBHANDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12366 "KEGG COMPOUND"
xref: ChemIDplus:150547-38-9 "CAS Registry Number"
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)Cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C19H18O6/c1-19(25)7-12(21)5-10-3-8-2-9-4-11(20)6-13(22)14(9)17(23)15(8)18(24)16(10)19/h3-4,6,12,20-22,24-25H,2,5,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQHRTXZHWLDIRK-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:7778342 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12372 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCDBRFCICQZPPE-DNQXCXABBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121245-07-6 "CAS Registry Number"
xref: KEGG COMPOUND:C12380 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULHJWHCSSAEMLW-UEVCKROQBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4774234 "Beilstein Registry Number"
xref: KEGG COMPOUND:71135-22-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06801 "KEGG COMPOUND"
xref: ChemIDplus:71135-22-3 "CAS Registry Number"
is_a: CHEBI:48132

[Term]
id: CHEBI:50529
name: pentaketide
def: "Polyketide compounds that are synthesized from five ketide units. They are derivatives of a 10-carbon skeleton." []
synonym: "pentaketides" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISNQEMOAOOBDGE-ZMUZJQFCBP" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:48422
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" EXACT [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" EXACT [ChEBI:]
synonym: "(2S,3R)-2-methyl-3-hydroxypentanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-3-5(7)4(2)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVIHALDXJWGLFD-BFTNZYFMDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5241195 "Beilstein Registry Number"
is_a: CHEBI:55385
is_a: CHEBI:35969

[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: "SS-(2-acetamidoethyl) (2S,3R)-3-hydroxy-2-methylpentanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-S-2-acetamidoethyl 3-hydroxy-2-methylpentanethioate" EXACT [ChEMBL:]
synonym: "C10H19NO3S" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](O)[C@H](C)C(=O)SCCNC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFOFOJMLEBUWJQ-MWXBQNGFDQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55385
is_a: CHEBI:51277

[Term]
id: CHEBI:26189
name: polyketone
is_a: CHEBI:17087
relationship: has_role CHEBI:26619

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJQYBVLXBVJHMU-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22996

[Term]
id: CHEBI:15398
name: (+)-exo-5-hydroxycamphor
alt_id: CHEBI:18448
alt_id: CHEBI:10762
alt_id: CHEBI:57
alt_id: CHEBI:41399
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 [UniProt:]
synonym: "(+)-exo-5-Hydroxycamphor" EXACT [KEGG COMPOUND:]
synonym: "5-EXO-HYDROXYCAMPHOR" EXACT [MSDchem:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC(=O)[C@](C)(C[C@H]1O)C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJQYBVLXBVJHMU-PJKMHFRUBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2044882 "Beilstein Registry Number"
xref: UM-BBD:c0408 "UM-BBD compID"
xref: KEGG COMPOUND:C03448 "KEGG COMPOUND"
xref: MSDchem:CAH "MSDchem"
is_a: CHEBI:20570

[Term]
id: CHEBI:36773
name: camphor
alt_id: CHEBI:116543
def: "A naturally occurring monoterpenoid with chemical formula C10H16O" []
synonym: "bornan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "gum camphor" EXACT [ChemIDplus:]
synonym: "2-camphanone" EXACT [NIST Chemistry WebBook:]
synonym: "Japan camphor" EXACT [NIST Chemistry WebBook:]
synonym: "2-bornanone" EXACT [NIST Chemistry WebBook:]
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "spirit of camphor" EXACT [ChemIDplus:]
synonym: "Kampfer" EXACT [NIST Chemistry WebBook:]
synonym: "2-keto-1,7,7-trimethylnorcamphane" EXACT [ChemIDplus:]
synonym: "laurel camphor" EXACT [NIST Chemistry WebBook:]
synonym: "camphor" EXACT [ChemIDplus:]
synonym: "root bark oil" EXACT [ChemIDplus:]
synonym: "Formosa camphor" EXACT [NIST Chemistry WebBook:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC1(C)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSSYKIVIOFKYAU-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76-22-2 "CAS Registry Number"
xref: Beilstein:6475830 "Beilstein Registry Number"
xref: ChemIDplus:1907611 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102120001 "LIPID MAPS instance"
xref: Gmelin:83275 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:76-22-2 "CAS Registry Number"
xref: ChemIDplus:3196099 "Beilstein Registry Number"
is_a: CHEBI:22996

[Term]
id: CHEBI:15396
name: (R)-camphor
alt_id: CHEBI:41334
alt_id: CHEBI:545067
alt_id: CHEBI:10758
alt_id: CHEBI:584232
alt_id: CHEBI:18442
alt_id: CHEBI:546336
alt_id: CHEBI:16
def: "The R enantiomer of camphor." []
synonym: "(1R)-(+)-camphor" EXACT [NIST Chemistry WebBook:]
synonym: "(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(+)-camphor" EXACT [ChemIDplus:]
synonym: "(+)-bornan-2-one" EXACT [ChemIDplus:]
synonym: "Camphor(D)" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-camphor" EXACT [ChemIDplus:]
synonym: "CAMPHOR" EXACT [MSDchem:]
synonym: "(+)-camphor" EXACT [UniProt:]
synonym: "(+)-Camphor" EXACT [KEGG COMPOUND:]
synonym: "D-Camphor" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSSYKIVIOFKYAU-XCBNKYQSBS" EXACT InChIKey [ChEBI:]
xref: Gmelin:83276 "Gmelin Registry Number"
xref: ChemIDplus:464-49-3 "CAS Registry Number"
xref: Beilstein:2042745 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:464-49-3 "CAS Registry Number"
xref: MSDchem:CAM "MSDchem"
xref: ChEBI:c0407 "UM-BBD compID"
xref: KEGG COMPOUND:C00808 "KEGG COMPOUND"
xref: KEGG COMPOUND:76-22-2 "CAS Registry Number"
xref: KEGG COMPOUND:464-49-3 "CAS Registry Number"
is_a: CHEBI:36773
relationship: is_enantiomer_of CHEBI:15397

[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" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-(-)-camphor" EXACT [NIST Chemistry WebBook:]
synonym: "l-camphor" EXACT [ChemIDplus:]
synonym: "(-)-bornan-2-one" EXACT [ChemIDplus:]
synonym: "(-)-camphor" EXACT [UniProt:]
synonym: "(-)-Camphor" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC[C@]1(C)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSSYKIVIOFKYAU-OIBJUYFYBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:464-48-2 "CAS Registry Number"
xref: Gmelin:874917 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:464-48-2 "CAS Registry Number"
xref: Beilstein:1907612 "Beilstein Registry Number"
xref: Beilstein:4291747 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00809 "KEGG COMPOUND"
xref: KEGG COMPOUND:464-48-2 "CAS Registry Number"
is_a: CHEBI:36773
relationship: is_enantiomer_of CHEBI:15396

[Term]
id: CHEBI:55379
name: camphorsulfonic acid
def: "A sulfonic acid containing the camphorsulfonate anion." []
synonym: "Camphersulfosaeure" EXACT [ChemIDplus:]
synonym: "Reychler's acid" EXACT [ChemIDplus:]
synonym: "2-Oxobornane-10-sulphonic acid" EXACT [ChemIDplus:]
synonym: "10-CSA" EXACT [ChEBI:]
synonym: "(7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl)methanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CSA" EXACT [ChEBI:]
synonym: "C10H16O4S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC1(CS(O)(=O)=O)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-XWKXFZRBCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2216194 "Beilstein Registry Number"
xref: ChemIDplus:3144-16-9 "CAS Registry Number"
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:55384
relationship: has_functional_parent CHEBI:36773

[Term]
id: CHEBI:55382
name: camphorsulfonate
def: "Any salt or ester of camphorsulfonic acid." []
is_a: CHEBI:24532
relationship: has_functional_parent CHEBI:55379

[Term]
id: CHEBI:55339
name: camphorsulfonate salt
def: "Any salt of camphorsulfonic acid." []
synonym: "camphorsulfonates" RELATED [ChEBI:]
synonym: "camsilate" EXACT [ChEBI:]
synonym: "camsilates" EXACT [ChEBI:]
synonym: "camsylate" EXACT [ChEBI:]
synonym: "camsylates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-KEHCPJLGDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2809675 "Beilstein Registry Number"
is_a: CHEBI:55379
relationship: is_enantiomer_of CHEBI:55401
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIOPJNTWMNEORI-PUSRDORPDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2809676 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:55403
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" EXACT [NIST Chemistry WebBook:]
synonym: "Diosphenol" EXACT [KEGG COMPOUND:]
synonym: "Buchu camphor" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Barosma camphor" EXACT [NIST Chemistry WebBook:]
synonym: "2-Hydroxypiperitone" EXACT [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C1CCC(C)=C(O)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSIMLPCPCXVYDD-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09854 "KEGG COMPOUND"
xref: KEGG COMPOUND:490-03-9 "CAS Registry Number"
xref: ChemIDplus:490-03-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:490-03-9 "CAS Registry Number"
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 cyclic terpene ketone 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" EXACT [ChEBI:]
synonym: "hiperforina" EXACT [ChEBI:]
synonym: "Hyperforin" EXACT [KEGG COMPOUND:]
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" EXACT [IUPAC:]
synonym: "C35H52O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)[C@@]12C(O)=C(C\\C=C(\\C)C)C(=O)[C@@](C\\C=C(\\C)C)(C[C@H](C\\C=C(\\C)C)[C@@]1(C)CC\\C=C(\\C)C)C2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWBJJCOKGLUQIZ-HQKKAZOIBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:11079-53-1 "CAS Registry Number"
xref: ChemIDplus:11079-53-1 "CAS Registry Number"
xref: Beilstein:6785663 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07608 "KEGG COMPOUND"
is_a: CHEBI:36130
is_a: CHEBI:51961

[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:14340
alt_id: CHEBI:39809
alt_id: CHEBI:5453
def: "A glycerone that has formula C3H6O3." []
synonym: "1,3-Dihydroxydimethyl ketone" EXACT [ChemIDplus:]
synonym: "1,3-dihydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIHYDROXYACETONE" EXACT [MSDchem:]
synonym: "1,3-Dihydroxyacetone" EXACT [KEGG COMPOUND:]
synonym: "1,3-Dihydroxy-2-propanone" EXACT [KEGG COMPOUND:]
synonym: "1,3-Dihydroxypropan-2-one" EXACT [KEGG COMPOUND:]
synonym: "Glycerone" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyacetone" EXACT [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXKJFZQQPQGTFL-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1740268 "Beilstein Registry Number"
xref: MSDchem:2HA "MSDchem"
xref: KEGG COMPOUND:96-26-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00184 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C21H39O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZKFNNQAEBNCEN-AOQDWTPEDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:9963702 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03630 "KEGG COMPOUND"
is_a: CHEBI:15835
relationship: has_functional_parent CHEBI:16016

[Term]
id: CHEBI:17868
name: 1-palmitoylglycerone 3-phosphate
alt_id: CHEBI:19079
alt_id: CHEBI:14733
alt_id: CHEBI:7900
def: "A 1-acylglycerone 3-phosphate that has formula C19H37O7P." []
synonym: "Palmitoyl dihydroxyacetone phosphate" EXACT [ChemIDplus:]
synonym: "Palmitoyl glycerone phosphate" EXACT [ChemIDplus:]
synonym: "Hexadecanoic acid 2-oxo-3-(phosphonooxy)propyl ester" EXACT [ChemIDplus:]
synonym: "Hexadecanoyl dihydroxyacetone phosphate" EXACT [ChemIDplus:]
synonym: "2-oxo-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-palmitoylglycerone 3-phosphate" EXACT [ChEBI:]
synonym: "1-palmitoylglycerone 3-phosphate" EXACT [UniProt:]
synonym: "Palmitoylglycerone phosphate" EXACT [KEGG COMPOUND:]
synonym: "C19H37O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLWXSIMRTQAWHY-PDJAEHLQCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17378-38-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01192 "KEGG COMPOUND"
is_a: CHEBI:15835
relationship: has_functional_parent CHEBI:16016

[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" EXACT [KEGG COMPOUND:]
synonym: "C21H41O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTPATKZCXDKGQS-XBXBPLPCCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03805 "KEGG COMPOUND"
is_a: CHEBI:15835
relationship: has_functional_parent CHEBI:16016

[Term]
id: CHEBI:16108
name: glycerone phosphate
alt_id: CHEBI:14341
alt_id: CHEBI:39571
alt_id: CHEBI:5454
alt_id: CHEBI:24355
alt_id: CHEBI:14342
def: "A glycerone phosphate that has formula C3H7O6P." []
synonym: "1-Hydroxy-3-(phosphonooxy)acetone" EXACT [ChemIDplus:]
synonym: "1,3-Dihydroxy-2-propanone monodihydrogen phosphate" EXACT [ChemIDplus:]
synonym: "DHAP" EXACT [ChEBI:]
synonym: "3-hydroxy-2-oxopropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-2-oxopropyl phosphate" EXACT [IUBMB:]
synonym: "2-Propanone, 1-hydroxy-3-(phosphonooxy)-" EXACT [ChemIDplus:]
synonym: "Dihydroxyacetone phosphate" EXACT [KEGG COMPOUND:]
synonym: "Glycerone phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H7O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNGACRATGGDKBX-ZDKSUBDRCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1708891 "Beilstein Registry Number"
xref: ChemIDplus:57-04-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00111 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16016

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" EXACT [ChEBI:]
synonym: "3-hydroxy-2-oxopropyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerone sulfate" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyacetone sulfate" EXACT [KEGG COMPOUND:]
synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)COS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H,6,7,8)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHFQGMZFDJMJMH-BRMMOCHJCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4390269 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02543 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16016
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" EXACT [ChEBI:]
is_a: CHEBI:24356

[Term]
id: CHEBI:15835
name: 1-acylglycerone 3-phosphate
alt_id: CHEBI:11229
alt_id: CHEBI:2466
alt_id: CHEBI:13731
alt_id: CHEBI:18995
synonym: "1-acylglycerone 3-phosphates" EXACT [ChEBI:]
synonym: "1-acylglycerone 3-phosphate" EXACT [UniProt:]
synonym: "Acylglycerone phosphate" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyacetone phosphate acyl ester" EXACT [KEGG COMPOUND:]
synonym: "1-Acyl-glycerone 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H6O7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(=O)COC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03372 "KEGG COMPOUND"
is_a: CHEBI:22231

[Term]
id: CHEBI:22335
name: alkylglycerone phosphate
synonym: "alkylglycerone phosphates" EXACT [ChEBI:]
synonym: "alkylglycerone phosphate" EXACT [ChEBI:]
is_a: CHEBI:24356

[Term]
id: CHEBI:17197
name: O-alkylglycerone phosphate
alt_id: CHEBI:13813
alt_id: CHEBI:12688
alt_id: CHEBI:21941
alt_id: CHEBI:7675
synonym: "O-alkylglycerone phosphates" EXACT [ChEBI:]
synonym: "O-alkylglycerone phosphate" EXACT [UniProt:]
synonym: "O-Alkylglycerone phosphate" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyacetone phosphate alkyl ether" EXACT [KEGG COMPOUND:]
synonym: "Alkyl-glycerone 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H6O6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(=O)CO[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03715 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "1-alkyl-glycerones" EXACT [ChEBI:]
synonym: "O-Alkylglycerone" EXACT [KEGG COMPOUND:]
synonym: "O-alkylglycerone" EXACT [UniProt:]
synonym: "C3H5O3R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02446 "KEGG COMPOUND"
is_a: CHEBI:24358

[Term]
id: CHEBI:37551
name: 1-hydroxy-3-methoxyacetone
synonym: "COCC(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-7-3-4(6)2-5/h5H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHYXTIZGRRSCNF-UHFFFAOYAX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O3/c1-2-8-4-5(7)3-6/h6H,2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WATMHGCATZZWKG-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1744831 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-2-3-9-5-6(8)4-7/h7H,2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVDLKZXCNWAIDX-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:6591358 "Beilstein Registry Number"
is_a: CHEBI:17567

[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 that has formula C3H7NO." []
synonym: "1-aminopropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminoacetone" EXACT [UniProt:]
synonym: "1-AMINO-PROPAN-2-ONE" EXACT [MSDchem:]
synonym: "Aminoacetone" EXACT [KEGG COMPOUND:]
synonym: "1-Amino-2-propanone" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO/c1-3(5)2-4/h2,4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCDGQXUMWHRQCB-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:298-08-8 "CAS Registry Number"
xref: MSDchem:GLM "MSDchem"
xref: KEGG COMPOUND:C01888 "KEGG COMPOUND"
xref: KEGG COMPOUND:298-08-8 "CAS Registry Number"
is_a: CHEBI:26292

[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: "phloretin" EXACT [UniProt:]
synonym: "3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)-1-propanone" EXACT [ChEBI:]
synonym: "Phloretin" EXACT [KEGG COMPOUND:]
synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGEREEWJJVICBM-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12120525 "LIPID MAPS instance"
xref: KEGG COMPOUND:60-82-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00774 "KEGG COMPOUND"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLLUYNRFPAMGQR-PPNXFBDMBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:99674 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09754 "KEGG COMPOUND"
xref: KEGG COMPOUND:19253-17-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17276
is_a: CHEBI:27848

[Term]
id: CHEBI:8113
name: phlorizin
alt_id: CHEBI:491232
def: "An aryl beta-D-glucoside that has formula C21H24O10." []
synonym: "Floridzin" EXACT [ChemIDplus:]
synonym: "3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phloridzin" EXACT [KEGG COMPOUND:]
synonym: "Phlorizoside" EXACT [ChemIDplus:]
synonym: "Phlorizin" EXACT [KEGG COMPOUND:]
synonym: "Phlorhizin" EXACT [KEGG COMPOUND:]
synonym: "Phloretin 2'-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOUVKUPGCMBWBT-QNDFHXLGBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01604 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-81-1 "CAS Registry Number"
xref: Beilstein:66621 "Beilstein Registry Number"
is_a: CHEBI:28749
relationship: has_functional_parent CHEBI:17276

[Term]
id: CHEBI:3219
name: bupropion
alt_id: CHEBI:177128
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNPPWIUOZRMYNY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:34841-39-9 "CAS Registry Number"
xref: ChemIDplus:34911-55-2 "CAS Registry Number"
xref: ChemIDplus:2101062 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06860 "KEGG COMPOUND"
relationship: has_role CHEBI:35469
is_a: CHEBI:26292

[Term]
id: CHEBI:36793
name: (S)-bupropion
alt_id: CHEBI:520993
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNPPWIUOZRMYNY-VIFPVBQEBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:8684198 "Beilstein Registry Number"
is_a: CHEBI:3219
relationship: is_enantiomer_of CHEBI:36794

[Term]
id: CHEBI:36794
name: (R)-bupropion
alt_id: CHEBI:520992
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNPPWIUOZRMYNY-SECBINFHBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8684199 "Beilstein Registry Number"
is_a: CHEBI:3219
relationship: is_enantiomer_of CHEBI:36793

[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" EXACT [ChEBI:]
synonym: "1-hydroxy-2-propanone" EXACT [ChEBI:]
synonym: "Pyruvinalcohol" EXACT [KEGG COMPOUND:]
synonym: "Pyruvic alcohol" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyacetone" EXACT [KEGG COMPOUND:]
synonym: "1-hydroxypropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetol" EXACT [KEGG COMPOUND:]
synonym: "Acetone alcohol" EXACT [KEGG COMPOUND:]
synonym: "2-Ketopropyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxy-2-propanone" EXACT [KEGG COMPOUND:]
synonym: "Methylketol" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLSMFKSTNGKWQX-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:116-09-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05235 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "hydroxyacetone phosphate" EXACT [UniProt:]
synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUDNQQJOVFPCTF-JYEHRPOACN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03505 "KEGG COMPOUND"
is_a: CHEBI:36948
relationship: is_conjugate_acid_of CHEBI:57290
relationship: has_functional_parent CHEBI:27957

[Term]
id: CHEBI:51235
name: carphenazine
def: "A propanone that has formula C24H31N3O2S." []
synonym: "carfenazine" EXACT INN [WHO MedNet:]
synonym: "carfenazinum" EXACT INN [WHO MedNet:]
synonym: "carfenazina" EXACT INN [WHO MedNet:]
synonym: "carfenazine" EXACT INN [WHO MedNet:]
synonym: "1-(10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl)-1-propanone" EXACT [ChemIDplus:]
synonym: "1-(10-{2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl}-10H-phenothiazin-2-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H31N3O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CCC(=O)c1ccc2Sc3ccccc3N(CCN4CCN(CCO)CC4)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYCNETKPCXPXNW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2622-30-2 "CAS Registry Number"
xref: Patent:US2985654 "Patent"
xref: Patent:US3023146 "Patent"
xref: DrugBank:DB01038 "DrugBank"
xref: Beilstein:901640 "Beilstein Registry Number"
is_a: CHEBI:38093
is_a: CHEBI:26292
is_a: CHEBI:46845
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:50919

[Term]
id: CHEBI:52052
name: phenylacetone
def: "A propanone that has formula C9H10O." []
synonym: "3-Phenyl-2-propanone" EXACT [ChemIDplus:]
synonym: "1-Phenyl-2-propanone" EXACT [SUBMITTER:]
synonym: "Phenyl-2-propanone" EXACT [ChemIDplus:]
synonym: "Phenylmethyl methyl ketone" EXACT [ChemIDplus:]
synonym: "Benzyl methyl ketone" EXACT [ChemIDplus:]
synonym: "1-phenylpropan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylacetone" EXACT [SUBMITTER:]
synonym: "Methyl benzyl ketone" EXACT [ChemIDplus:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCCDLTOVEPVEJK-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:103-79-7 "CAS Registry Number"
xref: Beilstein:742120 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:103-79-7 "CAS Registry Number"
xref: SUBMITTER:C15512 "KEGG COMPOUND"
xref: ChemIDplus:103-79-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "4-MMC" EXACT [ChEBI:]
synonym: "4-methylephedrone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YELGFTGWJGBAQU-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2717770 "Beilstein Registry Number"
is_a: CHEBI:26292
is_a: CHEBI:35338
relationship: has_functional_parent CHEBI:425902

[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" EXACT [ChEBI:]
synonym: "C9H11NO" RELATED FORMULA [ChEBI:]
synonym: "CC(N)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUAQLLVFLMYYJJ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:971307 "Beilstein Registry Number"
xref: ChemIDplus:5265-18-9 "CAS Registry Number"
is_a: CHEBI:26292
is_a: CHEBI:32877
relationship: has_functional_parent CHEBI:425902

[Term]
id: CHEBI:4110
name: cathinone
def: "The S stereoisomer of 2-aminopropiophenone." []
synonym: "D-Cathinone" EXACT [KEGG COMPOUND:]
synonym: "cathinonum" EXACT INN [ChemIDplus:]
synonym: "(2S)-2-amino-1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cathinone" EXACT [KEGG COMPOUND:]
synonym: "cathinone" RELATED INN [ChemIDplus:]
synonym: "catinona" EXACT INN [ChemIDplus:]
synonym: "Norephedrone" EXACT [ChemIDplus:]
synonym: "C9H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUAQLLVFLMYYJJ-ZETCQYMHBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08301 "KEGG COMPOUND"
xref: DrugBank:DB01560 "DrugBank"
xref: ChemIDplus:71031-15-7 "CAS Registry Number"
xref: KEGG COMPOUND:71031-15-7 "CAS Registry Number"
is_a: CHEBI:59332
relationship: has_role CHEBI:35337
relationship: has_role CHEBI:35471
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" EXACT [ChemIDplus:]
synonym: "Propionphenone" EXACT [NIST Chemistry WebBook:]
synonym: "1-phenylpropan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propionylbenzene" EXACT [ChemIDplus:]
synonym: "1-Phenyl-propan-1-one" EXACT [ChEMBL:]
synonym: "Ethyl phenyl ketone" EXACT [ChemIDplus:]
synonym: "Phenyl ethyl ketone" EXACT [ChemIDplus:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRIOVPPHQSLHCZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:93-55-0 "CAS Registry Number"
xref: Beilstein:606215 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:93-55-0 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1-(p-tolyl)propan-1-one" EXACT [ChEBI:]
synonym: "p-methylpropiophenone" EXACT [ChemIDplus:]
synonym: "4'-Methylpropiophenone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PATYHUUYADUHQS-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5337-93-9 "CAS Registry Number"
xref: ChemIDplus:5337-93-9 "CAS Registry Number"
xref: Beilstein:2042137 "Beilstein Registry Number"
is_a: CHEBI:26292
relationship: has_functional_parent CHEBI:425902

[Term]
id: CHEBI:3023
name: benzbromarone
alt_id: CHEBI:474182
def: "A ketone that has formula C17H12Br2O3." []
synonym: "3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone" EXACT [ChemIDplus:]
synonym: "2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran" EXACT [ChemIDplus:]
synonym: "(3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzbromarone" EXACT [KEGG DRUG:]
synonym: "Uroleap (TN)" EXACT [KEGG DRUG:]
synonym: "C17H12Br2O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHQCHUCQKNIQEC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01056 "KEGG DRUG"
xref: KEGG DRUG:3562-84-3 "CAS Registry Number"
xref: ChemIDplus:3562-84-3 "CAS Registry Number"
xref: Beilstein:273668 "Beilstein Registry Number"
is_a: CHEBI:17087
relationship: has_functional_parent CHEBI:19391
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" EXACT [NIST Chemistry WebBook:]
synonym: "s-Diisopropylidene acetone" EXACT [NIST Chemistry WebBook:]
synonym: "Diisobutenyl ketone" EXACT [ChemIDplus:]
synonym: "Diisopropylidene acetone" EXACT [ChemIDplus:]
synonym: "2,6-dimethylhepta-2,5-dien-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Heptadien-4-one, 2,6-dimethyl-" EXACT [NIST Chemistry WebBook:]
synonym: "C9H14O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CC(=O)C=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTZWHHIREPJPTG-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:504-20-1 "CAS Registry Number"
is_a: CHEBI:35575

[Term]
id: CHEBI:3992
name: cyclic ketone
synonym: "cyclic ketones" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclic ketone" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02019 "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" EXACT [ChEBI:]
synonym: "Zyklohexandion" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "cyclohexane-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dioxocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Cyclohexanedione" EXACT [KEGG COMPOUND:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCC(=O)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCZFGQYXRKMVFG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:101292 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:637-88-7 "CAS Registry Number"
xref: Beilstein:774152 "Beilstein Registry Number"
xref: ChemIDplus:637-88-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08063 "KEGG COMPOUND"
xref: KEGG COMPOUND:637-88-7 "CAS Registry Number"
xref: ChEBI:c0554 "UM-BBD compID"
is_a: CHEBI:23478

[Term]
id: CHEBI:17766
name: cyclohexane-1,3-dione
alt_id: CHEBI:14050
alt_id: CHEBI:23473
alt_id: CHEBI:421124
alt_id: CHEBI:4010
def: "A cyclohexanedione that has formula C6H8O2." []
synonym: "cyclohexane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydroresorcinol" EXACT [KEGG COMPOUND:]
synonym: "1,3-Cyclohexanedione" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexane-1,3-dione" EXACT [KEGG COMPOUND:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJSLFCCWAKVHIW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:504-02-9 "CAS Registry Number"
xref: Gmelin:200899 "Gmelin Registry Number"
xref: ChemIDplus:504-02-9 "CAS Registry Number"
xref: Beilstein:385888 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01066 "KEGG COMPOUND"
xref: KEGG COMPOUND:504-02-9 "CAS Registry Number"
is_a: CHEBI:23478

[Term]
id: CHEBI:41674
name: cyclohexane-1,2-dione
alt_id: CHEBI:41668
alt_id: CHEBI:4008
alt_id: CHEBI:421123
def: "A cyclohexanedione that has formula C6H8O2." []
synonym: "1,2-dioxocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-cyclohexanedione" EXACT [ChemIDplus:]
synonym: "cyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-cyclohexadione" EXACT [NIST Chemistry WebBook:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OILAIQUEIWYQPH-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:765-87-7 "CAS Registry Number"
xref: ChemIDplus:765-87-7 "CAS Registry Number"
xref: Beilstein:507419 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06105 "KEGG COMPOUND"
xref: KEGG COMPOUND:765-87-7 "CAS Registry Number"
xref: Gmelin:533208 "Gmelin Registry Number"
is_a: CHEBI:23478

[Term]
id: CHEBI:16145
name: 3,5/4-trihydroxycyclohexane-1,2-dione
alt_id: CHEBI:1411
alt_id: CHEBI:11711
alt_id: CHEBI:19912
synonym: "rel-(3S,4R,5S)-3,4,5-trihydroxycyclohexane-1,2-dione" EXACT [ChEBI:]
synonym: "3,5/4-trihydroxycyclohexane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5/4-Trihydroxycyclohexa-1,2-dione" EXACT [KEGG COMPOUND:]
synonym: "3,5/4-trihydroxycyclohexa-1,2-dione" EXACT [UniProt:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04287 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:41674
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHFQRUVRUBHHRE-CJPQEGFPBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3199845 "Beilstein Registry Number"
is_a: CHEBI:16145
relationship: is_tautomer_of CHEBI:4077

[Term]
id: CHEBI:17854
name: cyclohexanone
alt_id: CHEBI:41770
alt_id: CHEBI:14052
alt_id: CHEBI:4014
alt_id: CHEBI:121958
alt_id: CHEBI:23481
def: "A cyclohexanone that has formula C6H10O." []
synonym: "cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYCLOHEXANONE" EXACT [MSDchem:]
synonym: "Cyclohexanone" EXACT [KEGG COMPOUND:]
synonym: "C6H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHIVVAPYMSGYDF-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: MSDchem:CYH "MSDchem"
xref: KEGG COMPOUND:C00414 "KEGG COMPOUND"
xref: KEGG COMPOUND:108-94-1 "CAS Registry Number"
xref: ChEBI:c0195 "UM-BBD compID"
is_a: CHEBI:23482

[Term]
id: CHEBI:1921
name: 4-oxocyclohexanecarboxylic acid
synonym: "4-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Oxocyclohexanecarboxylate" RELATED [KEGG COMPOUND:]
synonym: "4-Ketocyclohexanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "C7H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCC(=O)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWLXUYGCLDGHJJ-BGGKNDAXCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1635956 "Beilstein Registry Number"
xref: ChemIDplus:874-61-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03767 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17854
relationship: has_functional_parent CHEBI:36096

[Term]
id: CHEBI:24693
name: hydroxycyclohexanone
is_a: CHEBI:23482

[Term]
id: CHEBI:17878
name: 2-hydroxycyclohexan-1-one
alt_id: CHEBI:1152
alt_id: CHEBI:11595
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: "2-hydroxycyclohexan-1-one" EXACT [UniProt:]
synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODZTXUXIYGJLMC-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:533-60-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01147 "KEGG COMPOUND"
is_a: CHEBI:24693

[Term]
id: CHEBI:17611
name: 3-hydroxycyclohexanone
alt_id: CHEBI:20069
alt_id: CHEBI:1542
alt_id: CHEBI:11832
def: "A hydroxycyclohexanone that has formula C6H10O2." []
synonym: "3-hydroxycyclohexan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxycyclohexan-1-one" RELATED [ChEBI:]
synonym: "3-Hydroxycyclohexanone" EXACT [KEGG COMPOUND:]
synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCC(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWEVQGUWCLBRMJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03228 "KEGG COMPOUND"
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:900
alt_id: CHEBI:11435
alt_id: CHEBI:19339
def: "A pentahydroxycyclohexanone that has formula C6H10O6." []
synonym: "2,4,6/3,5-pentahydroxycyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Inosose" EXACT [KEGG COMPOUND:]
synonym: "scyllo-Inosose" EXACT [KEGG COMPOUND:]
synonym: "2,4,6/3,5-Pentahydroxycyclohexanone" EXACT [KEGG COMPOUND:]
synonym: "2-inosose" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5-" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYEGBDHSGHXOGT-HYFGLKJPBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:488-64-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00691 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642
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:2132
alt_id: CHEBI:12181
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" EXACT [KEGG COMPOUND:]
synonym: "D-5-O-Methyl-2,3,5/4,6-pentahydroxycyclohexanone" EXACT [KEGG COMPOUND:]
synonym: "2D-5-O-methyl-2,3,5/4,6-pentahydroxycyclohexanone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKPFEZAOAAZDPP-QCNSFQOVBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01295 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYEGBDHSGHXOGT-QFYCRYKCBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2692511 "Beilstein Registry Number"
is_a: CHEBI:25881
relationship: has_functional_parent CHEBI:27372

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHZVWXOKIRZLCJ-RVZXZRSKBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29119-03-7 "CAS Registry Number"
xref: Beilstein:2621429 "Beilstein Registry Number"
is_a: CHEBI:49319
is_a: CHEBI:24693

[Term]
id: CHEBI:50378
name: nitisinone
alt_id: CHEBI:381549
def: "A cyclohexanone that has formula C14H10F3NO5." []
synonym: "1,3-Cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-" EXACT [ChemIDplus:]
synonym: "nitisinonum" EXACT INN [ChEBI:]
synonym: "Orfadin" EXACT BRAND_NAME [DrugBank:]
synonym: "nitisinona" EXACT INN [ChEBI:]
synonym: "2-(alpha,alpha,alpha-Trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUBCNLGXQFSTLU-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00348 "DrugBank"
xref: Patent:US5006158 "Patent"
xref: ChemIDplus:104206-65-7 "CAS Registry Number"
xref: KEGG DRUG:D05177 "KEGG DRUG"
xref: Patent:EP186118 "Patent"
relationship: has_role CHEBI:50380
is_a: CHEBI:23482
is_a: CHEBI:48109

[Term]
id: CHEBI:36140
name: cyclopentanones
is_a: CHEBI:36132

[Term]
id: CHEBI:16486
name: cyclopentanone
alt_id: CHEBI:14058
alt_id: CHEBI:4023
alt_id: CHEBI:121507
alt_id: CHEBI:23496
def: "A cyclopentanone that has formula C5H8O." []
synonym: "cyclopentanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketocyclopentane" EXACT [NIST Chemistry WebBook:]
synonym: "ketopentamethylene" EXACT [NIST Chemistry WebBook:]
synonym: "cyclopentanone" EXACT [UniProt:]
synonym: "Cyclopentanone" EXACT [KEGG COMPOUND:]
synonym: "C5H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGTOWKSIORTVQH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:120-92-3 "CAS Registry Number"
xref: Beilstein:605573 "Beilstein Registry Number"
xref: Gmelin:82201 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00557 "KEGG COMPOUND"
xref: KEGG COMPOUND:120-92-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:120-92-3 "CAS Registry Number"
is_a: CHEBI:36140

[Term]
id: CHEBI:41456
name: cyclopentane-1,3-dione
alt_id: CHEBI:36127
alt_id: CHEBI:474860
alt_id: CHEBI:41454
def: "A cyclopentanone that has formula C5H6O2." []
synonym: "cyclopentane-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-cyclopentanedione" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-cyclopentadione" EXACT [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOGSONSNCYTHPS-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3859-41-4 "CAS Registry Number"
xref: Beilstein:1362728 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3859-41-4 "CAS Registry Number"
xref: Gmelin:200797 "Gmelin Registry Number"
xref: MSDchem:CEJ "MSDchem"
is_a: CHEBI:36140

[Term]
id: CHEBI:46944
name: cyclobutenone
synonym: "cyclobutenones" EXACT [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
is_a: CHEBI:36132

[Term]
id: CHEBI:48951
name: cyclohexenone
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:23463
alt_id: CHEBI:14047
alt_id: CHEBI:4007
def: "A cyclohexenone that has formula C6H8O." []
synonym: "cyclohexen-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxocyclohexene" EXACT [ChemIDplus:]
synonym: "2-cyclohexenone" EXACT [NIST Chemistry WebBook:]
synonym: "1-cyclohexen-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "2-cyclohexen-1-one" EXACT [ChEBI:]
synonym: "Cyclohex-2-enone" EXACT [KEGG COMPOUND:]
synonym: "2-Cyclohexen-1-one" EXACT [KEGG COMPOUND:]
synonym: "C6H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWFSEYBSWVRWGL-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:2792 "Gmelin Registry Number"
xref: ChemIDplus:1280477 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:930-68-7 "CAS Registry Number"
xref: ChemIDplus:930-68-7 "CAS Registry Number"
xref: KEGG COMPOUND:930-68-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02395 "KEGG COMPOUND"
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:2046
alt_id: CHEBI:12098
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" EXACT [KEGG COMPOUND:]
synonym: "5-D-(5/6)-5-C-(Hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" EXACT [KEGG COMPOUND:]
synonym: "5-D-(5/6)-5-C-(hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one" EXACT [UniProt:]
synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1CC=C(O)C(=O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJEJEUFVVGEVHG-NJGYIYPDBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04815 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15977


[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" EXACT [NIST Chemistry WebBook:]
synonym: "C6H8O" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O/c7-6-4-2-1-3-5-6/h1-2H,3-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNLZLLDMKRKVEX-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:505485 "Gmelin Registry Number"
xref: ChemIDplus:4096-34-8 "CAS Registry Number"
xref: Beilstein:1852029 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4096-34-8 "CAS Registry Number"
is_a: CHEBI:48951

[Term]
id: CHEBI:53075
name: cyclopropenone
def: "Three-membered alicyclic ketones containing a single C=C double bond." []
synonym: "cyclopropenones" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,3-Diphenylcycloprop-2-en-1-one" EXACT [ChemIDplus:]
synonym: "DPC" EXACT [NIST Chemistry WebBook:]
synonym: "DPCP" EXACT [ChEBI:]
synonym: "Diphencyprone" EXACT [ChemIDplus:]
synonym: "Diphenylcyclopropenone" EXACT [ChemIDplus:]
synonym: "C15H10O" RELATED FORMULA [ChEBI:]
synonym: "O=c1c(-c2ccccc2)c1-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCIBTBXNLVOFER-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:608049 "Beilstein Registry Number"
xref: ChemIDplus:886-38-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:886-38-4 "CAS Registry Number"
xref: Gmelin:409391 "Gmelin Registry Number"
xref: CiteXplore:15009707 "PubMed citation"
is_a: CHEBI:53075
relationship: has_role CHEBI:47868

[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" EXACT [ChEBI:]
synonym: "quinones" EXACT IUPAC_NAME [IUPAC:]
synonym: "a quinone" EXACT [UniProt:]
is_a: CHEBI:50860
is_a: CHEBI:3992

[Term]
id: CHEBI:25357
name: mitomycin
synonym: "mitomycins" EXACT [ChEBI:]
relationship: has_role CHEBI:24853
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
alt_id: CHEBI:113590
def: "A mitomycin that has formula C15H18N4O5." []
synonym: "MMC" EXACT [ChemIDplus:]
synonym: "7-Amino-9alpha-methoxymitosane" EXACT [ChemIDplus:]
synonym: "Mitocin-C" EXACT [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" EXACT [ChemIDplus:]
synonym: "Mutamycin" EXACT [ChemIDplus:]
synonym: "Mitomycin C" EXACT [KEGG COMPOUND:]
synonym: "Mitomycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWIBSHFKIJFRCO-XPNHIKBZDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3570056 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06681 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-07-7 "CAS Registry Number"
xref: ChemIDplus:50-07-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNQLVCZXYPFUHF-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10290 "KEGG COMPOUND"
xref: KEGG COMPOUND:74161-27-6 "CAS Registry Number"
is_a: CHEBI:38830
is_a: CHEBI:36141

[Term]
id: CHEBI:18315
name: pyrroloquinoline quinone
alt_id: CHEBI:26460
alt_id: CHEBI:45251
alt_id: CHEBI:7881
alt_id: CHEBI:49082
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" EXACT [ChemIDplus:]
synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-dione" EXACT [ChemIDplus:]
synonym: "4,5-dihydro-4,5-dioxo-1H-pyrrolo[2,3-5,6]quinoline-2,7,9-tricarboxylic acid" EXACT [RESID:]
synonym: "PQQ" EXACT [UniProt:]
synonym: "methoxatin" EXACT [ChemIDplus:]
synonym: "2,4,6-tricarboxylic-pyrrolo[2,3-5,6]quinoline 8,9-quinone" EXACT [RESID:]
synonym: "4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PYRROLOQUINOLINE QUINONE" EXACT [MSDchem:]
synonym: "Pyrroloquinoline-quinone" EXACT [KEGG COMPOUND:]
synonym: "Pyrroloquinoline quinone" EXACT [KEGG COMPOUND:]
synonym: "Pyrrolo-quinoline quinone" EXACT [KEGG COMPOUND:]
synonym: "PQQ" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMXZSJMASHPLLR-GYZVNBTLCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3596812 "Beilstein Registry Number"
xref: COMe:MOL000073 "COMe"
xref: RESID:AA0283 "RESID"
xref: Gmelin:56633 "Gmelin Registry Number"
xref: ChemIDplus:72909-34-3 "CAS Registry Number"
xref: MSDchem:PQQ "MSDchem"
xref: KEGG COMPOUND:C00113 "KEGG COMPOUND"
xref: KEGG COMPOUND:72909-34-3 "CAS Registry Number"
relationship: has_role CHEBI:27314
is_a: CHEBI:36141
relationship: is_conjugate_acid_of CHEBI:58442
is_a: CHEBI:26461
is_a: CHEBI:27093

[Term]
id: CHEBI:28192
name: 2-demethylmenaquinone
alt_id: CHEBI:1072
alt_id: CHEBI:19547
def: "A quinone that has formula C15H14O2." []
synonym: "2-demethylmenaquinones" EXACT [ChEBI:]
synonym: "2-demethylmenaquinone" EXACT [UniProt:]
synonym: "2-Demethylmenaquinone" EXACT [KEGG COMPOUND:]
synonym: "C15H14O2" RELATED FORMULA [ChEBI:]
synonym: "C15H14O2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSDFYZPKJKRCRR-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05818 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "demethylmenaquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDUBPWSFXUAETN-AENDIINCBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29790-47-4 "CAS Registry Number"
xref: Beilstein:1899159 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-NDKGDYFDCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3571-34-4 "CAS Registry Number"
xref: Beilstein:181818 "Beilstein Registry Number"
is_a: CHEBI:36141
relationship: is_tautomer_of CHEBI:2003

[Term]
id: CHEBI:15772
name: L-dopachrome
alt_id: CHEBI:21281
alt_id: CHEBI:6212
alt_id: CHEBI:13099
def: "A dopachrome that has formula C9H7NO4." []
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" EXACT [KEGG COMPOUND:]
synonym: "L-Dopachrome" EXACT [KEGG COMPOUND:]
synonym: "L-dopachrome" EXACT [UniProt:]
synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC2=CC(=O)C(=O)C=C2N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-UDXUTFKQDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5532979 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01693 "KEGG COMPOUND"
is_a: CHEBI:49108
relationship: is_enantiomer_of CHEBI:49109


[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJNCICVKUHKIIV-WIFQDDLRDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15566 "KEGG COMPOUND"
xref: Beilstein:6059857 "Beilstein Registry Number"
is_a: CHEBI:49108
relationship: is_enantiomer_of CHEBI:15772
relationship: is_conjugate_acid_of CHEBI:58782

[Term]
id: CHEBI:51285
name: acenoquinone
def: "Quinones containing an acene fused ring system." []
synonym: "acenoquinones" EXACT [ChEBI:]
synonym: "acenoquinone" EXACT [ChEBI:]
is_a: CHEBI:51269
is_a: CHEBI:36141

[Term]
id: CHEBI:22580
name: anthraquinone
synonym: "anthraquinones" EXACT [ChEBI:]
synonym: "anthracenequinones" EXACT [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:630
alt_id: CHEBI:11260
alt_id: CHEBI:19047
def: "A glucosyloxyanthraquinone that has formula C20H18O9." []
synonym: "2-alizarin-beta-D-glucoside" EXACT [ChemIDplus:]
synonym: "2-(beta-D-glucopyranosyloxy)-1-hydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "1-hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl beta-D-glucopyranoside" EXACT [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" EXACT [ChemIDplus:]
synonym: "alizarin-2-beta-D-glucopyranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPUCQUKLBVSNAF-UJXPUUNTBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:59007 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04719 "KEGG COMPOUND"
xref: ChemIDplus:31297-82-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16866
is_a: CHEBI:24293

[Term]
id: CHEBI:37485
name: hydroxyanthraquinones
alt_id: CHEBI:13829
alt_id: CHEBI:24672
is_a: CHEBI:22580

[Term]
id: CHEBI:37488
name: trihydroxyanthraquinone
synonym: "trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:2755
name: anthragallol
alt_id: CHEBI:421003
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,2,3-trihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "anthragallic acid" EXACT [ChemIDplus:]
synonym: "1,2,3-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-trihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "1,2,3-trihydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "Anthragallol" EXACT [KEGG COMPOUND:]
synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHKDJQYHVWSRLT-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:602-64-2 "CAS Registry Number"
xref: Gmelin:1675819 "Gmelin Registry Number"
xref: ChemIDplus:602-64-2 "CAS Registry Number"
xref: ChemIDplus:2058042 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10297 "KEGG COMPOUND"
is_a: CHEBI:37488

[Term]
id: CHEBI:37486
name: anthrapurpurin
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,2,7-trihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "1,2,7-trihydroxy-9,10-anthraquinone" EXACT [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" EXACT [ChemIDplus:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNHUAWNEKMITEW-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:602-65-3 "CAS Registry Number"
xref: Beilstein:2700356 "Beilstein Registry Number"
is_a: CHEBI:37488

[Term]
id: CHEBI:8645
name: purpurin
alt_id: CHEBI:189981
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" EXACT [ChemIDplus:]
synonym: "1,2,4-trihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "1,2,4-trihydroxyanthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,4-trihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "purpurine" EXACT [ChemIDplus:]
synonym: "1,2,4-trihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxylizaric acid" EXACT [ChemIDplus:]
synonym: "Pr" RELATED [ChEBI:]
synonym: "1,2,4-Trihydroxyanthrachinon" EXACT [NIST Chemistry WebBook:]
synonym: "Purpurin" EXACT [KEGG COMPOUND:]
synonym: "C14H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBNQQADTFFCFGB-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10395 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:81-54-9 "CAS Registry Number"
xref: KEGG COMPOUND:81-54-9 "CAS Registry Number"
xref: ChemIDplus:81-54-9 "CAS Registry Number"
xref: Gmelin:271628 "Gmelin Registry Number"
xref: ChemIDplus:1887127 "Beilstein Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
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" EXACT [IUPAC:]
synonym: "1,2,6-trihydroxyanthraquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWPVOAUJFKGLQA-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:82-29-1 "CAS Registry Number"
xref: Beilstein:3364823 "Beilstein Registry Number"
is_a: CHEBI:37488

[Term]
id: CHEBI:37490
name: 1,4,5-trihydroxyanthraquinone
alt_id: CHEBI:420279
def: "A trihydroxyanthraquinone that has formula C14H8O5." []
synonym: "1,4,5-trihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "1,4,5-trihydroxy-9,10-anthraquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRKNCOCERFKSLP-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2961-04-8 "CAS Registry Number"
xref: Beilstein:2220039 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "1,4,6-trihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "C14H8O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDXKFCSGFMVEEG-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1991075 "Beilstein Registry Number"
xref: ChemIDplus:7475-11-8 "CAS Registry Number"
is_a: CHEBI:37488

[Term]
id: CHEBI:37496
name: tetrahydroxyanthraquinone
synonym: "tetrahydroxy-9,10-anthraquinone" EXACT [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
alt_id: CHEBI:138082
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,5,8-tetrahydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "quinalizarin" EXACT [ChemIDplus:]
synonym: "1,2,5,8-tetrahydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alizarine Bordeaux B" EXACT [ChemIDplus:]
synonym: "1,2,5,8-tetrahydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "1,4,5,6-tetrahydroxyanthraquinone" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,5,8-tetrahydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "Alizarinbordeaux" EXACT [NIST Chemistry WebBook:]
synonym: "C14H8O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBHKTXLEJZIDJF-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81-61-8 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: NIST Chemistry WebBook:81-61-8 "CAS Registry Number"
xref: ChemIDplus:1889617 "Beilstein Registry Number"
xref: Gmelin:47320 "Gmelin Registry Number"
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-leucotetraoxyanthraquinone" EXACT [NIST Chemistry WebBook:]
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-Tetrahydroxyanthrachinon" EXACT [NIST Chemistry WebBook:]
synonym: "1,4,5,8-tetrahydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "1,4,5,8-tetrahydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "C14H8O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOGCSKLTQHBFLP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81-60-7 "CAS Registry Number"
xref: Gmelin:262330 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:81-60-7 "CAS Registry Number"
xref: ChemIDplus:2154564 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C14H8O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3c(O)c(O)ccc3C(=O)c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIAOMKQPMHYQTQ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:412173 "Gmelin Registry Number"
xref: Beilstein:2148743 "Beilstein Registry Number"
xref: ChemIDplus:632-77-9 "CAS Registry Number"
is_a: CHEBI:37496

[Term]
id: CHEBI:37499
name: hexahydroxyanthraquinone
synonym: "hexahydroxy-9,10-anthraquinone" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMRNCQMFQXTUGO-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2174190 "Beilstein Registry Number"
is_a: CHEBI:37499

[Term]
id: CHEBI:37500
name: rufigallol
alt_id: CHEBI:190045
def: "A hexahydroxyanthraquinone that has formula C14H8O8." []
synonym: "rufigallic acid" EXACT [ChEBI:]
synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "1,2,3,5,6,7-hexahydroxy-9,10-anthracenedione" EXACT [NIST Chemistry WebBook:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEIMTOOWBACOHT-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2672244 "Beilstein Registry Number"
xref: ChemIDplus:82-12-2 "CAS Registry Number"
xref: Gmelin:2056234 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:82-12-2 "CAS Registry Number"
is_a: CHEBI:37499

[Term]
id: CHEBI:50729
name: mitoxantrone
alt_id: CHEBI:104504
alt_id: CHEBI:6955
alt_id: CHEBI:43919
def: "A hydroxyanthraquinone that has formula C22H28N4O6." []
synonym: "mitoxantronum" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "Mitoxantrone" EXACT [KEGG COMPOUND:]
synonym: "mitoxantrone" RELATED INN [ChemIDplus:]
synonym: "1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE" EXACT [MSDchem:]
synonym: "C22H28N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKZJGLLVHKMTCM-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Patent:US4197249 "Patent"
xref: Patent:DE2835661 "Patent"
xref: Beilstein:2795126 "Beilstein Registry Number"
xref: DrugBank:DB01204 "DrugBank"
xref: KEGG COMPOUND:65271-80-9 "CAS Registry Number"
xref: ChemIDplus:65271-80-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11195 "KEGG COMPOUND"
xref: MSDchem:MIX "MSDchem"
is_a: CHEBI:37485
relationship: has_role CHEBI:35610

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXHLSZPLSSDYCF-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2056998 "Beilstein Registry Number"
xref: ChemIDplus:2589-39-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10329 "KEGG COMPOUND"
xref: KEGG COMPOUND:2589-39-1 "CAS Registry Number"
is_a: CHEBI:37485

[Term]
id: CHEBI:16200
name: questin
alt_id: CHEBI:8706
alt_id: CHEBI:26486
alt_id: CHEBI:14997
alt_id: CHEBI:548277
def: "A hydroxyanthraquinone that has formula C16H12O5." []
synonym: "1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione" EXACT [IUBMB:]
synonym: "1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione" EXACT [IUPAC:]
synonym: "1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "emodin-8-methyl ether" EXACT [ChemIDplus:]
synonym: "Questin" EXACT [KEGG COMPOUND:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUNPIWCQMVNINR-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2061188 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01448 "KEGG COMPOUND"
xref: KEGG COMPOUND:3774-64-9 "CAS Registry Number"
xref: ChemIDplus:3774-64-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:42223

is_a: CHEBI:37485

[Term]
id: CHEBI:37386
name: aurantio-obtusin
alt_id: CHEBI:564867
alt_id: CHEBI:548506
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNXZPKOEJUFJON-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67979-25-3 "CAS Registry Number"
is_a: CHEBI:37485

[Term]
id: CHEBI:28268
name: aurantio-obtusin beta-D-glucoside
alt_id: CHEBI:2924
alt_id: CHEBI:564868
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQYQYAJWKXDTHR-PHVGODQEBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10303 "KEGG COMPOUND"
xref: KEGG COMPOUND:129025-96-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:37386
is_a: CHEBI:22798

[Term]
id: CHEBI:42223
name: emodin
alt_id: CHEBI:42221
alt_id: CHEBI:161174
alt_id: CHEBI:4782
def: "A hydroxyanthraquinone that has formula C15H10O5." []
synonym: "3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE" EXACT [MSDchem:]
synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "1,3,8-trihydroxy-6-methylanthra-9,10-quinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Schuttgelb" EXACT [ChemIDplus:]
synonym: "1,3,8-trihydroxy-6-methyl-9,10-anthraquinone" EXACT [ChemIDplus:]
synonym: "Emodin" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHMXXJGYXNZAPX-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK13040008 "LIPID MAPS instance"
xref: MSDchem:EMO "MSDchem"
xref: KEGG COMPOUND:518-82-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10343 "KEGG COMPOUND"
xref: ChemIDplus:1888141 "Beilstein Registry Number"
xref: ChemIDplus:518-82-1 "CAS Registry Number"
is_a: CHEBI:37485

[Term]
id: CHEBI:37483
name: hydroxyanthraquinone
synonym: "hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "C14H8O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37485

[Term]
id: CHEBI:28877
name: 1-hydroxyanthraquinone
alt_id: CHEBI:548359
alt_id: CHEBI:585029
alt_id: CHEBI:5799
alt_id: CHEBI:19053
def: "A hydroxyanthraquinone that has formula C14H8O3." []
synonym: "1-hydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "alpha-hydroxyanthraquinone" EXACT [NIST Chemistry WebBook:]
synonym: "1-Hydroxyanthrachinon" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxyanthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxyanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "C14H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2C(=O)c3ccccc3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTLXPCBPYBNQNR-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:129-43-1 "CAS Registry Number"
xref: ChemIDplus:1912751 "Beilstein Registry Number"
xref: Gmelin:32183 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02980 "KEGG COMPOUND"
xref: KEGG COMPOUND:129-43-1 "CAS Registry Number"
xref: ChemIDplus:129-43-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C15H7BrO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(Br)c2C(=O)c3ccccc3C(=O)c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRIYMOFQRPRQDQ-UYBDAZJACR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:28877
is_a: CHEBI:37141
is_a: CHEBI:33575

[Term]
id: CHEBI:37482
name: 2-hydroxyanthraquinone
alt_id: CHEBI:585042
def: "A hydroxyanthraquinone that has formula C14H8O3." []
synonym: "beta-hydroxyanthraquinone" EXACT [NIST Chemistry WebBook:]
synonym: "2-hydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "2-hydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyanthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "2-hydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "2-hydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "C14H8O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCDBEYOJCZLKMC-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:605-32-3 "CAS Registry Number"
xref: Beilstein:1877960 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:605-32-3 "CAS Registry Number"
is_a: CHEBI:37483

[Term]
id: CHEBI:37484
name: dihydroxyanthraquinone
synonym: "dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "dihydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "dihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1322-60-7 "CAS Registry Number"
is_a: CHEBI:37485

[Term]
id: CHEBI:16866
name: alizarin
alt_id: CHEBI:182430
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" EXACT [NIST Chemistry WebBook:]
synonym: "Turkey Red" EXACT [ChemIDplus:]
synonym: "1,2-Anthraquinonediol" EXACT [ChemIDplus:]
synonym: "1,2-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "Az" EXACT [ChEBI:]
synonym: "Alizarin B" EXACT [ChemIDplus:]
synonym: "Alizarin Red" EXACT [ChemIDplus:]
synonym: "Dihydroxy-9,10-anthracenedione" EXACT [KEGG COMPOUND:]
synonym: "Alizarin" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydroxyanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxyanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGCKGOZRHPZPFP-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:72-48-0 "CAS Registry Number"
xref: Beilstein:1914037 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:72-48-0 "CAS Registry Number"
xref: Gmelin:34541 "Gmelin Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
xref: KEGG COMPOUND:C01474 "KEGG COMPOUND"
xref: KEGG COMPOUND:72-48-0 "CAS Registry Number"
is_a: CHEBI:37484

[Term]
id: CHEBI:34250
name: anthraflavin
alt_id: CHEBI:183098
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" EXACT [ChemIDplus:]
synonym: "anthraflavic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Az-F" EXACT [ChEBI:]
synonym: "2,6-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dihydroxyanthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "anthraflavin" EXACT [ChemIDplus:]
synonym: "2,6-Dihydroxyanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "2,6-dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APAJFZPFBHMFQR-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:29519 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:84-60-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14267 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-60-6 "CAS Registry Number"
xref: ChemIDplus:2054127 "Beilstein Registry Number"
xref: ChemIDplus:84-60-6 "CAS Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:37484
is_a: CHEBI:46955
relationship: has_parent_hydride CHEBI:35298

[Term]
id: CHEBI:3682
name: chrysazin
alt_id: CHEBI:182895
def: "A dihydroxyanthraquinone that has formula C14H8O4." []
synonym: "1,8-dihydroxyanthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "Dioxyanthrachinonum" EXACT [ChemIDplus:]
synonym: "Chrysazin" EXACT [KEGG COMPOUND:]
synonym: "dantronum" EXACT INN [ChemIDplus:]
synonym: "1,8-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Danthron" EXACT [KEGG COMPOUND:]
synonym: "dantrona" EXACT INN [ChemIDplus:]
synonym: "dantron" EXACT INN [ChEBI:]
synonym: "1,8-dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "dantrone" EXACT INN [ChemIDplus:]
synonym: "1,8-dihydroxy-9,10-anthracenedione" EXACT [NIST Chemistry WebBook:]
synonym: "1,8-Dihydroxyanthrachinon" EXACT [NIST Chemistry WebBook:]
synonym: "1,8-Dihydroxyanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "C14H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBPFLULOKWLNNW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:29905 "Gmelin Registry Number"
xref: KEGG COMPOUND:117-10-2 "CAS Registry Number"
xref: Beilstein:2054727 "Beilstein Registry Number"
xref: ChemIDplus:117-10-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:117-10-2 "CAS Registry Number"
xref: KEGG COMPOUND:C10312 "KEGG COMPOUND"
is_a: CHEBI:37484

[Term]
id: CHEBI:3687
name: chrysophanol
alt_id: CHEBI:161469
synonym: "1,8-Dihydroxy-3-methylanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "1,8-dihydroxy-3-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysophanic acid" EXACT [KEGG COMPOUND:]
synonym: "3-methylchrysazin" EXACT [ChemIDplus:]
synonym: "Chrysophansaeure" EXACT [ChEBI:]
synonym: "1,8-dihydroxy-3-methyl-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "Chrysophanol" EXACT [KEGG COMPOUND:]
synonym: "C15H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQGUBLBATBMXHT-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10315 "KEGG COMPOUND"
xref: ChemIDplus:481-74-3 "CAS Registry Number"
xref: Beilstein:1252300 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK13040006 "LIPID MAPS instance"
xref: Gmelin:220618 "Gmelin Registry Number"
xref: KEGG COMPOUND:481-74-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3682

[Term]
id: CHEBI:3688
name: chrysophanol 8-O-beta-D-glucoside
alt_id: CHEBI:282020
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" EXACT [KEGG COMPOUND:]
synonym: "8-hydroxy-6-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl beta-D-glucopyranoside" EXACT [IUPAC:]
synonym: "C21H20O9" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMMOMSNMMDMSRB-JNHRPPPUBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10316 "KEGG COMPOUND"
xref: KEGG COMPOUND:13241-28-6 "CAS Registry Number"
xref: Beilstein:59734 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK13040007 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:3687

[Term]
id: CHEBI:7635
name: 2-hydroxychrysophanol
alt_id: CHEBI:420631
synonym: "2-Hydroxychrysophanol" EXACT [KEGG COMPOUND:]
synonym: "Norobtusifolin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQNVSNFEXPKHGW-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK13040011 "LIPID MAPS instance"
xref: KEGG COMPOUND:58322-78-4 "CAS Registry Number"
xref: ChemIDplus:58322-78-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10379 "KEGG COMPOUND"
xref: Beilstein:3395003 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:3687

[Term]
id: CHEBI:37487
name: quinizarin
alt_id: CHEBI:119057
def: "A dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions." []
synonym: "1,4-dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "1,4-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "Chinizarin" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-dihydroxyanthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "quinizarine" EXACT [ChemIDplus:]
synonym: "1,4-Dihydroxyanthrachinon" EXACT [NIST Chemistry WebBook:]
synonym: "quinizarin" EXACT [ChemIDplus:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUEIZVNYDFNHJU-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:5759 "Gmelin Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:1914036 "Beilstein Registry Number"
xref: ChemIDplus:81-64-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:81-64-1 "CAS Registry Number"
is_a: CHEBI:37484

[Term]
id: CHEBI:37501
name: anthrarufin
alt_id: CHEBI:183061
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,5-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Az-U" EXACT [ChEBI:]
synonym: "1,5-dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "1,5-dihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "1,5-Dihydroxyanthrachinon" EXACT [NIST Chemistry WebBook:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPICKYUTICNNNJ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:144152 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:117-12-4 "CAS Registry Number"
xref: ChemIDplus:117-12-4 "CAS Registry Number"
xref: ChemIDplus:1881718 "Beilstein Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:37484
is_a: CHEBI:46955
relationship: has_parent_hydride CHEBI:35298

[Term]
id: CHEBI:37502
name: xanthopurpurin
alt_id: CHEBI:421238
def: "A dihydroxyanthraquinone that has formula C14H8O4." []
synonym: "1,3-dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "1,3-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "xanthopurpurin" EXACT [ChemIDplus:]
synonym: "purpuroxanthine" EXACT [ChEBI:]
synonym: "Purpuroxanthin" EXACT [ChEBI:]
synonym: "1,3-dihydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "1,3-dihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPWWKBNOXTZDQJ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1979394 "Beilstein Registry Number"
xref: ChemIDplus:518-83-2 "CAS Registry Number"
is_a: CHEBI:37484

[Term]
id: CHEBI:37503
name: isoanthraflavin
def: "A dihydroxyanthraquinone that has formula C14H8O4." []
synonym: "2,7-dihydroxy-9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "2,7-dihydroxyanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,7-dihydroxy-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "2,7-dihydroxyanthraquinone" EXACT [ChemIDplus:]
synonym: "C14H8O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)c3ccc(O)cc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZTIWMXQXBQJNE-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:572-93-0 "CAS Registry Number"
xref: Beilstein:2506461 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3,4-Dihydroxyanthraquinon-2-ylmethyliminodi(acetic acid)" EXACT [ChemIDplus:]
synonym: "Alizarin complexone" EXACT [ChemIDplus:]
synonym: "3-Aminomethylalizarin-N,N-diacetic acid" EXACT [ChemIDplus:]
synonym: "Alizarin complexon" EXACT [ChemIDplus:]
synonym: "Alizarine complexon" EXACT [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" EXACT [ChemIDplus:]
synonym: "Alizarin Fluorine Blue" EXACT [ChemIDplus:]
synonym: "Alizarinkomplexon" EXACT [ChemIDplus:]
synonym: "Az-C" EXACT [ChEBI:]
synonym: "{[(3,4-Dihydroxy-2-anthraquinonyl)methyl]imino}diacetic acid dihydrate" EXACT [ChemIDplus:]
synonym: "Alizarine Fluorine Blue" EXACT [ChemIDplus:]
synonym: "C19H15NO8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC(O)=O)Cc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWIGYBONXWGOQE-NPQUBYNZCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:63214 "Gmelin Registry Number"
xref: ChemIDplus:3952-78-1 "CAS Registry Number"
xref: Beilstein:2190028 "Beilstein Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
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: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" RELATED [MSDchem:]
synonym: "Alizarin Red S free acid" EXACT [ChemIDplus:]
synonym: "Az-R" EXACT [ChEBI:]
synonym: "Alizarin Red S" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxy-2-anthraquinonesulfonic acid" EXACT [ChemIDplus:]
synonym: "1,2-Dihydroxy-3-sulfoanthraquinone" EXACT [ChemIDplus:]
synonym: "3-Alizarinsulfonic acid" EXACT [ChemIDplus:]
synonym: "ALIZARIN RED" EXACT [MSDchem:]
synonym: "3,4-Dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" EXACT [ChemIDplus:]
synonym: "9,10-Dihydro-3,4-dihydroxy-9,10-dioxo-2-anthracenesulfonic acid" EXACT [ChemIDplus:]
synonym: "1,2-Dihydroxy-3-sulfonate-9,10-anthraquinone" EXACT [ChemIDplus:]
synonym: "3,4-Dihydroxy-9,10-anthraquinone-2-sulfonic acid" EXACT [ChemIDplus:]
synonym: "C14H8O7S" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKYKXTRKURYNGW-LILDFLRNCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83-61-4 "CAS Registry Number"
xref: MSDchem:AZN "MSDchem"
xref: Beilstein:2225330 "Beilstein Registry Number"
xref: Gmelin:379346 "Gmelin Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:37484
is_a: CHEBI:33551
relationship: has_role CHEBI:37958

[Term]
id: CHEBI:28649
name: 2-(hydroxymethyl)anthraquinone
alt_id: CHEBI:19647
alt_id: CHEBI:1164
alt_id: CHEBI:126517
def: "An anthraquinone that has formula C15H10O3." []
synonym: "2-(hydroxymethyl)-9,10-anthraquinone" EXACT [IUPAC:]
synonym: "2-(hydroxymethyl)anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxymethylanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccc2C(=O)c3ccccc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYKHAJGLEVKEAA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2120452 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10354 "KEGG COMPOUND"
xref: KEGG COMPOUND:17241-59-7 "CAS Registry Number"
is_a: CHEBI:22580

[Term]
id: CHEBI:40448
name: 9,10-anthraquinone
alt_id: CHEBI:37478
alt_id: CHEBI:40439
alt_id: CHEBI:182431
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" EXACT [ChEBI:]
synonym: "Az-Q" EXACT [ChEBI:]
synonym: "anthradione" EXACT [ChEBI:]
synonym: "anthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "9,10-anthraquinone" EXACT [IUPAC:]
synonym: "9,10-Anthrachinon" EXACT [NIST Chemistry WebBook:]
synonym: "9,10-dioxoanthracene" EXACT [ChemIDplus:]
synonym: "anthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "anthraquinone" RELATED [ChemIDplus:]
synonym: "9,10-Anthracendion" EXACT [ChEBI:]
synonym: "Anthrachinon" EXACT [ChEBI:]
synonym: "9,10-anthracenedione" EXACT [ChemIDplus:]
synonym: "C14H8O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1c2ccccc2C(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZVHIXYEVGDQDX-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: CiteXplore:14500876 "PubMed citation"
xref: ChemIDplus:84-65-1 "CAS Registry Number"
xref: Beilstein:390030 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:84-65-1 "CAS Registry Number"
xref: Gmelin:102870 "Gmelin Registry Number"
xref: MSDchem:9TA "MSDchem"
is_a: CHEBI:22580

[Term]
id: CHEBI:9427
name: 2-methylanthraquinone
alt_id: CHEBI:126676
synonym: "2-methylanthra-9,10-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "2-methyl-9,10-anthracenedione" EXACT [NIST Chemistry WebBook:]
synonym: "beta-methylanthraquinone" EXACT [NIST Chemistry WebBook:]
synonym: "2-Methylanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "Tectoquinone" EXACT [KEGG COMPOUND:]
synonym: "2-methyl-9,10-anthraquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2C(=O)c3ccccc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJWGQARXZDRHCD-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1607902 "Gmelin Registry Number"
xref: ChemIDplus:84-54-8 "CAS Registry Number"
xref: Beilstein:2050523 "Beilstein Registry Number"
xref: KEGG COMPOUND:84-54-8 "CAS Registry Number"
xref: KEGG COMPOUND:C10405 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:84-54-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:40448

[Term]
id: CHEBI:38167
name: physcion
alt_id: CHEBI:161248
synonym: "1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-Dihydroxy-3-methoxy-6-methylanthraquinone" EXACT [ChemIDplus:]
synonym: "Physcione" EXACT [ChemIDplus:]
synonym: "C16H12O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFWOKTFYGVYKIR-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1915778 "Beilstein Registry Number"
xref: ChemIDplus:521-61-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:9427

[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" EXACT [KEGG COMPOUND:]
synonym: "Physcion 8-O-beta-D-gentiobioside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMXXCMGLMRYEQD-BFTLVBKUBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:84268-38-2 "CAS Registry Number"
xref: Beilstein:5692919 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK13040012 "LIPID MAPS instance"
xref: KEGG COMPOUND:C10382 "KEGG COMPOUND"
xref: KEGG COMPOUND:84268-38-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38167
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" EXACT [MSDchem:]
synonym: "(1,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "OXIDIZED ACETYL DITHRANOL" EXACT [MSDchem:]
synonym: "C16H10O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccc2C(=O)c3cccc(O)c3C(=O)c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKFRFGXQHSBCQM-GPQMBLKYCA" EXACT InChIKey [ChEBI:]
xref: MSDchem:OAL "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPCPGQDHWVUSRS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22580
relationship: has_role CHEBI:51217

[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" EXACT [NIST Chemistry WebBook:]
synonym: "tetracene-5,12-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,12-naphthacenedione" EXACT [NIST Chemistry WebBook:]
synonym: "naphthacene-5,12-dione" EXACT [NIST Chemistry WebBook:]
synonym: "5,12-naphthacenequinone" EXACT [ChemIDplus:]
synonym: "tetracenemonoquinone" EXACT [ChemIDplus:]
synonym: "5,12-tetracenequinone" EXACT [NIST Chemistry WebBook:]
synonym: "C18H10O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O=C1c2ccccc2C(=O)c3cc4ccccc4cc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZPBKINTWROMEA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1090-13-7 "CAS Registry Number"
xref: Beilstein:1880180 "Beilstein Registry Number"
xref: Gmelin:467116 "Gmelin Registry Number"
xref: ChemIDplus:1090-13-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAQTXHFYWBUHBL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1972898 "Beilstein Registry Number"
is_a: CHEBI:51288

[Term]
id: CHEBI:51578
name: benzimidazolequinone
def: "Compounds containing an imidazole ring fused to a benzoquinone." []
synonym: "benzimidazolequinones" EXACT [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" EXACT [ChEBI:]
synonym: "C11H12N2O4S2" RELATED FORMULA [ChemIDplus:]
synonym: "OCCSC1=C(SCCO)C(=O)c2[nH]cnc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJVWPQABKJLKAK-XWKXFZRBCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:672754 "Beilstein Registry Number"
xref: ChemIDplus:26558-07-6 "CAS Registry Number"
is_a: CHEBI:51578

[Term]
id: CHEBI:244195
name: benzimidazole-4,7-quinone
alt_id: CHEBI:51581
synonym: "O=C1C=CC(=O)c2[nH]cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4N2O2/c10-4-1-2-5(11)7-6(4)8-3-9-7/h1-3H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVXXFOQQHBSTIC-FZOZFQFYCP" EXACT 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: "An asterriquinone 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" EXACT [ChEBI:]
synonym: "C32H30N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(C=C)n1cc(C2=C(O)C(=O)C(=C(O)C2=O)c3cn(c4ccccc34)C(C)(C)C=C)c5ccccc15" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMHWTYMNRHJTQG-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60696-52-8 "CAS Registry Number"
xref: Beilstein:732850 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C34H34N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(C(=O)C(OC)=C(C1=O)c2cn(c3ccccc23)C(C)(C)C=C)c4cn(c5ccccc45)C(C)(C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXFUEPJMSRNLDG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:734686 "Beilstein Registry Number"
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)c3cn(c4ccccc34)C(C)(C)CC)c5ccccc15" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXRDUMBQGCRVSK-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:732697 "Beilstein Registry Number"
is_a: CHEBI:51880

[Term]
id: CHEBI:15342
name: acenaphthene-1,2-dione
alt_id: CHEBI:13702
alt_id: CHEBI:2381
alt_id: CHEBI:22155
alt_id: CHEBI:40798
alt_id: CHEBI:503250
def: "The 1,2-diketo derivative of acenaphthene." []
synonym: "acenaphthylene-1,2-quinone" EXACT [IUPAC:]
synonym: "1,2-acenaphthenequinone" EXACT [ChemIDplus:]
synonym: "Aq" EXACT [ChEBI:]
synonym: "1,2-acenaphthenedione" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-acenaphthylenedione" EXACT [NIST Chemistry WebBook:]
synonym: "acenaphthylenedione" EXACT [ChEBI:]
synonym: "acenaphthylene-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "diketoacenaphthene" EXACT [ChEBI:]
synonym: "acenaphthodione" EXACT [ChEBI:]
synonym: "1,2-Diketoacenaphthene" EXACT [KEGG COMPOUND:]
synonym: "Acenaphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "acenaphthene-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acenaphthenequinone" EXACT [KEGG COMPOUND:]
synonym: "ACENAPHTHENEQUINONE" EXACT [MSDchem:]
synonym: "C12H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1c2cccc3cccc(c23)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFPRJLBZLPBTPZ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:879172 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:82-86-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:82-86-0 "CAS Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
xref: Gmelin:143091 "Gmelin Registry Number"
xref: KEGG COMPOUND:82-86-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02807 "KEGG COMPOUND"
xref: MSDchem:ANQ "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "4,7-Phenanthroline-5,6-dione" EXACT [ChEBI:]
synonym: "fanquinona" EXACT INN [ChemIDplus:]
synonym: "phanquinonum" EXACT INN [ChemIDplus:]
synonym: "Phanquinone" EXACT [ChemIDplus:]
synonym: "Entobex" EXACT [ChemIDplus:]
synonym: "4,7-Phenanthrolene-5,6-quinone" EXACT [ChemIDplus:]
synonym: "Enthohex" EXACT [ChemIDplus:]
synonym: "4,7-phenanthroline-5,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C(=O)c2ncccc2-c2cccnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLPADTBFADIFKG-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:365810 "Gmelin Registry Number"
xref: ChemIDplus:84-12-8 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:160657 "Beilstein Registry Number"
is_a: CHEBI:36141
relationship: has_parent_hydride CHEBI:36419

[Term]
id: CHEBI:27406
name: indole-5,6-quinone
alt_id: CHEBI:24819
alt_id: CHEBI:5912
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGGVVGHJSQSLFO-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05579 "KEGG COMPOUND"
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" EXACT [RESID:]
synonym: "4-(2'-tryptophyl)tryptophan-6,7-dione" EXACT [RESID:]
synonym: "alpha,alpha'-diamino-6',7'-dihydro-6',7'-dioxo-(2,4'-bi-1H-indole)-3,3'-dipropanoic acid" EXACT [RESID:]
synonym: "TTQ" EXACT [RESID:]
synonym: "tryptophan tryptophylquinone" EXACT [UniProt:]
synonym: "4'-tryptophan-tryptophylquinone" EXACT [RESID:]
synonym: "C22H16N4O4" RELATED FORMULA [ChEBI:]
xref: COMe:BIM000262 "COMe"
xref: RESID:AA0149 "RESID"
is_a: CHEBI:27164
is_a: CHEBI:21410
relationship: has_functional_parent CHEBI:29954

[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:1112
alt_id: CHEBI:14419
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" EXACT [ChEBI:]
synonym: "2-Hydroxy-p-benzoquinone" EXACT [ChemIDplus:]
synonym: "Hydroxybenzoquinone" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-1,4-benzoquinone" EXACT [KEGG COMPOUND:]
synonym: "C6H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1=CC(=O)C=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPLIMIJPIZGPIF-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2474-72-8 "CAS Registry Number"
xref: ChEBI:c0598 "UM-BBD compID"
xref: KEGG COMPOUND:C07103 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58474
is_a: CHEBI:22729

[Term]
id: CHEBI:35796
name: 2-prenyl-1,4-benzoquinone
alt_id: CHEBI:545465
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" EXACT [ChEBI:]
synonym: "Prenylbenzoquinone" EXACT [KEGG COMPOUND:]
synonym: "C11H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC1=CC(=O)C=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H12O2/c1-8(2)3-4-9-7-10(12)5-6-11(9)13/h3,5-7H,4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJERCKGJJBCWEC-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:472129 "Beilstein Registry Number"
xref: Beilstein:1863833 "Beilstein Registry Number"
xref: KEGG COMPOUND:5594-02-5 "CAS Registry Number"
xref: KEGG COMPOUND:C10389 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16509
is_a: CHEBI:22729

[Term]
id: CHEBI:39439
name: benzoquinone
synonym: "Benzochinon" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "3,5-cyclohexadiene-1,2-dione" EXACT [NIST Chemistry WebBook:]
synonym: "2-benzoquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOAHJDHKFWSLKE-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:583-63-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:583-63-1 "CAS Registry Number"
xref: ChemIDplus:2038185 "Beilstein Registry Number"
xref: Gmelin:26767 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02351 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEARLFKWERPXDA-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1923648 "Beilstein Registry Number"
xref: KEGG COMPOUND:C17500 "KEGG COMPOUND"
is_a: CHEBI:50193
relationship: has_functional_parent CHEBI:17253

[Term]
id: CHEBI:16509
name: 1,4-benzoquinone
alt_id: CHEBI:15009
alt_id: CHEBI:12837
alt_id: CHEBI:8730
alt_id: CHEBI:49820
alt_id: CHEBI:18927
alt_id: CHEBI:103765
def: "Aromatic compound comprising benzene core carrying two ketone substituents para to each other." []
synonym: "p-Chinon" EXACT [NIST Chemistry WebBook:]
synonym: "benzo-1,4-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "benzoquinone" RELATED [ChemIDplus:]
synonym: "1,4-benzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Benzochinon" EXACT [ChEBI:]
synonym: "cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Cyclohexadiene-1,4-dione" EXACT [KEGG COMPOUND:]
synonym: "Quinone" EXACT [KEGG COMPOUND:]
synonym: "p-Benzoquinone" EXACT [KEGG COMPOUND:]
synonym: "C6H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C=CC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZQWKYJCGOJGHM-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:773967 "Beilstein Registry Number"
xref: CiteXplore:1395635 "PubMed citation"
xref: Gmelin:2741 "Gmelin Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
xref: NIST Chemistry WebBook:106-51-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00472 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-51-4 "CAS Registry Number"
xref: MSDchem:PLQ "MSDchem"
xref: UM-BBD:c0261 "UM-BBD compID"
xref: ChemIDplus:106-51-4 "CAS Registry Number"
is_a: CHEBI:39439

[Term]
id: CHEBI:36703
name: tetrachloro-1,4-benzoquinone
alt_id: CHEBI:420990
synonym: "2,3,5,6-tetrachloro-p-benzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "tetrachlorobenzoquinone" EXACT [ChemIDplus:]
synonym: "alpha-chloranil" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrachloroparabenzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "tetrachloro-p-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,3,5,6-Tetrachlor-1,4-benzochinon" EXACT [ChEBI:]
synonym: "2,3,5,6-tetrachlorobenzo-1,4-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "chloranil" EXACT [ChemIDplus:]
synonym: "tetrachloro-1,4-benzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachloro-1,4-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,3,5,6-tetrachloro-2,5-cyclohexadiene-1,4-dione" EXACT [NIST Chemistry WebBook:]
synonym: "C6Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGNWTBMOAKPKBL-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:393006 "Beilstein Registry Number"
xref: Gmelin:50924 "Gmelin Registry Number"
xref: ChemIDplus:118-75-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:118-75-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16509

[Term]
id: CHEBI:42023
name: duroquinone
alt_id: CHEBI:351256
alt_id: CHEBI:42021
alt_id: CHEBI:36789
synonym: "DUROQUINONE" EXACT [MSDchem:]
synonym: "2,3,5,6-tetramethyl-p-benzoquinone" EXACT [ChemIDplus:]
synonym: "tetramethyl-p-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,3,5,6-tetramethylbenzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetramethylbenzo-1,4-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetramethyl-1,4-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetramethyl-1,4-benzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C)C(=O)C(C)=C(C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAMKWBHYPYBEJY-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MSDchem:DQN "MSDchem"
xref: Gmelin:279610 "Gmelin Registry Number"
xref: ChemIDplus:527-17-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:527-17-3 "CAS Registry Number"
xref: Beilstein:1909128 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16509

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUPLFIFGNDSGBB-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2254950 "Beilstein Registry Number"
is_a: CHEBI:22729
relationship: has_functional_parent CHEBI:16509

[Term]
id: CHEBI:16389
name: ubiquinone
alt_id: CHEBI:15279
alt_id: CHEBI:27186
alt_id: CHEBI:9852
def: "Group of  naturally occurring homologues derived from 2,3-dimethoxy-5-methylbenzoquinone. 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" EXACT [ChEBI:]
synonym: "Koenzym Q" EXACT [ChEBI:]
synonym: "Coenzym Q" EXACT [ChEBI:]
synonym: "Ubiquinones" EXACT [ChemIDplus:]
synonym: "Ubichinon" EXACT [ChEBI:]
synonym: "ubiquinone" EXACT [UniProt:]
synonym: "mitochondrial ubiquinones" EXACT [ChEBI:]
synonym: "mitochondrial ubiquinone" EXACT [ChEBI:]
synonym: "coenzyme Q" EXACT [ChEBI:]
synonym: "mitoquinones" EXACT [ChEBI:]
synonym: "Coenzyme Q" EXACT [KEGG COMPOUND:]
synonym: "Q" RELATED [KEGG COMPOUND:]
synonym: "Ubiquinone" EXACT [KEGG COMPOUND:]
synonym: "CoQ" EXACT [KEGG COMPOUND:]
synonym: "C14H18O4" RELATED FORMULA [ChEBI:]
synonym: "C14H18O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:1339-63-5 "CAS Registry Number"
xref: CiteXplore:7599208 "PubMed citation"
xref: KEGG COMPOUND:C00399 "KEGG COMPOUND"
xref: KEGG COMPOUND:1339-63-5 "CAS Registry Number"
is_a: CHEBI:22729
relationship: has_functional_parent CHEBI:46691

[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 [MSDchem:]
synonym: "ubiquinone Q1" EXACT [ChemIDplus:]
synonym: "CoQ1" EXACT [ChemIDplus:]
synonym: "coenzyme Q1" EXACT [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" EXACT [MSDchem:]
synonym: "2,3-dimethoxy-5-methyl-6-(3-methyl-2-butenyl)-2,5-cyclohexadiene-1,4-dione" EXACT [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)-1,4-benzoquinone" EXACT [ChEBI:]
synonym: "C14H18O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: CiteXplore:16499885 "PubMed citation"
xref: MSDchem:UQ1 "MSDchem"
xref: Beilstein:1883774 "Beilstein Registry Number"
xref: ChemIDplus:727-81-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "ubiquinone 10" EXACT [ChemIDplus:]
synonym: "UBIQUINONE-2" EXACT [MSDchem:]
synonym: "(E)-2-(3,7-dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-p-benzoquinone" EXACT [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: "C19H26O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C\\C=C(/C)CCC=C(C)C)=C(C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQQWBSBBCSFQGC-JLHYYAGUBB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15905035 "PubMed citation"
xref: MSDchem:UQ2 "MSDchem"
xref: ChemIDplus:606-06-4 "CAS Registry Number"
xref: Beilstein:2059805 "Beilstein Registry Number"
xref: CiteXplore:13744475 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "coenzyme Q0" EXACT [ChemIDplus:]
synonym: "2-methyl-5,6-dimethoxybenzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dimethoxy-5-methylbenzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "CoQ0" EXACT [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-1,4-benzoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "ubiquinone 0" EXACT [ChemIDplus:]
synonym: "Q0" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methylbenzo-1,4-quinone" EXACT [NIST Chemistry WebBook:]
synonym: "Ubiquinone-0" EXACT [KEGG COMPOUND:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "COC1=C(OC)C(=O)C(C)=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIXPTCZPFCVOQF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:281282 "Gmelin Registry Number"
xref: Beilstein:1640422 "Beilstein Registry Number"
xref: CiteXplore:9413934 "PubMed citation"
xref: ChemIDplus:605-94-7 "CAS Registry Number"
xref: CiteXplore:18830129 "PubMed citation"
xref: CiteXplore:11748217 "PubMed citation"
xref: KEGG COMPOUND:C05251 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:605-94-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "ubiquinone 25" EXACT [ChEBI:]
synonym: "CoQ5" EXACT [ChEBI:]
synonym: "coenzyme Q5" RELATED [ChEBI:]
synonym: "coenzyme q5" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "ubiquinone 5" EXACT [ChemIDplus:]
synonym: "2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYFAQDMDAFCWPU-UVCHAVPFBB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2989007 "PubMed citation"
xref: CiteXplore:5337718 "PubMed citation"
xref: Beilstein:2315703 "Beilstein Registry Number"
xref: ChemIDplus:4370-61-0 "CAS Registry Number"
xref: MSDchem:UQ5 "MSDchem"
is_a: CHEBI:16389

[Term]
id: CHEBI:18238
name: 3-demethylubiquinone-9
alt_id: CHEBI:20002
alt_id: CHEBI:1491
alt_id: CHEBI:11784
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFPCPZJYSKOLNK-NSCWJZNLBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2688842 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03226 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Coenzyme Qq6" EXACT [ChemIDplus:]
synonym: "Ubiquinone Q6" EXACT [KEGG COMPOUND:]
synonym: "2,3-dimethoxy-5-methyl-6-hexaprenyl-1,4-benzoquinone" EXACT [ChEBI:]
synonym: "Ubiquinone 30" EXACT [ChemIDplus:]
synonym: "Coenzyme Q6" 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]-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" EXACT [ChemIDplus:]
synonym: "Ubiquinone 6" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXNFPEOUKFOTKY-LPHQIWJTBP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:13835567 "PubMed citation"
xref: Beilstein:2031729 "Beilstein Registry Number"
xref: Beilstein:2514001 "Beilstein Registry Number"
xref: ChemIDplus:1065-31-2 "CAS Registry Number"
xref: KEGG COMPOUND:1065-31-2 "CAS Registry Number"
xref: ChEBI:LMPR02010002 "LIPID MAPS instance"
xref: CiteXplore:6296069 "PubMed citation"
xref: KEGG COMPOUND:C17568 "KEGG COMPOUND"
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: "ubiquinone 7" EXACT [ChemIDplus:]
synonym: "coenzyme Q7" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,3-dimethoxy-5-methyl-6-heptaprenyl-1,4-benzoquinone" EXACT [ChEBI:]
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "ubiquinone 35" EXACT [ChemIDplus:]
synonym: "CoQ7" EXACT [ChemIDplus:]
synonym: "UBIQUINONE-7" EXACT [MSDchem:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBESHHFMIFSNRV-RJYQSXAYBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:303-95-7 "CAS Registry Number"
xref: CiteXplore:1088635 "PubMed citation"
xref: MSDchem:UQ7 "MSDchem"
xref: CiteXplore:4660317 "PubMed citation"
xref: CiteXplore:5543662 "PubMed citation"
xref: ChemIDplus:2406878 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "Ubiquinone-45" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUGXJSBPSRROMU-WJNLUYJIBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1900081 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR02010004 "LIPID MAPS instance"
xref: KEGG COMPOUND:303-97-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01967 "KEGG COMPOUND"
xref: ChemIDplus:303-97-9 "CAS Registry Number"
relationship: has_role CHEBI:22586
is_a: CHEBI:16389

[Term]
id: CHEBI:46245
name: ubiquinone-10
alt_id: CHEBI:46241
alt_id: CHEBI:9854
alt_id: CHEBI:602152
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACTIUHUUMQJHFO-UPTCCGCDBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16389
relationship: has_role CHEBI:22586

[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:]
xref: CiteXplore:16637225 "PubMed citation"
is_a: CHEBI:16389

[Term]
id: CHEBI:52020
name: 6-decylubiquinone
alt_id: CHEBI:465630
def: "A benzoquinone that has formula C19H30O4." []
synonym: "6-Decylubiquinone" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dimethoxy-5-methyl-6-decyl-1,4-benzoquinone" EXACT [KEGG COMPOUND:]
synonym: "2-decyl-5,6-dimethoxy-3-methyl-1,4-benzoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dmdb" EXACT [ChemIDplus:]
synonym: "Decyl-ubiquinone" EXACT [ChemIDplus:]
synonym: "Decylubiquinone" EXACT [KEGG COMPOUND:]
synonym: "C19H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMEGFMNVSYVVOM-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5070396 "Beilstein Registry Number"
xref: ChemIDplus:55486-00-5 "CAS Registry Number"
xref: SUBMITTER:C15494 "KEGG COMPOUND"
is_a: CHEBI:22729
relationship: has_functional_parent CHEBI:46691
relationship: is_tautomer_of CHEBI:52021

[Term]
id: CHEBI:2340
name: docebenone
alt_id: CHEBI:212701
synonym: "docebenone" RELATED INN [ChEBI:]
synonym: "AA861" EXACT [KEGG COMPOUND:]
synonym: "2-(12-Hydroxy-5,10-dodecadiynyl)-3,5,6-trimethyl-p-benzoquinone" EXACT [ChemIDplus:]
synonym: "docebenonum" EXACT INN [ChEBI:]
synonym: "docebenona" EXACT INN [ChEBI:]
synonym: "2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-1,4-benzoquinone" EXACT [IUPAC:]
synonym: "2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDEABJKSGGRCQA-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:80809-81-0 "CAS Registry Number"
xref: KEGG DRUG:D03882 "KEGG DRUG"
xref: KEGG COMPOUND:C01349 "KEGG COMPOUND"
relationship: has_role CHEBI:35856
relationship: has_functional_parent CHEBI:16509

[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" EXACT [ChemIDplus:]
synonym: "p-benzoquinone monoimine" EXACT [IUPAC:]
synonym: "1,4-Benzoquinoneimine" EXACT BRAND_NAME [ChemIDplus:]
synonym: "C6H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "N=C1C=CC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WELKBINNNXKQQS-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3009-34-5 "CAS Registry Number"
xref: Beilstein:1851461 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16509
is_a: CHEBI:50193

[Term]
id: CHEBI:29132
name: N-acetyl-1,4-benzoquinone imine
alt_id: CHEBI:145753
def: "A ketoimine that has formula C8H7NO2." []
synonym: "Acetimidoquinone" EXACT [ChemIDplus:]
synonym: "N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-p-benzoquinone imine" EXACT [ChemIDplus:]
synonym: "N-Acetyl-4-benzoquinoneimine" EXACT [ChemIDplus:]
synonym: "4-Acetylimino-2,5-cyclohexadien-1-one" EXACT [ChemIDplus:]
synonym: "C8H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)N=C1C=CC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=URNSECGXFRDEDC-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2435621 "Beilstein Registry Number"
xref: ChemIDplus:50700-49-7 "CAS Registry Number"
is_a: CHEBI:50193
relationship: has_functional_parent CHEBI:50192
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:429449
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBWADIKARMIWNM-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2217210 "Beilstein Registry Number"
is_a: CHEBI:36683
relationship: has_functional_parent CHEBI:50192
relationship: has_functional_parent CHEBI:50428
is_a: CHEBI:50193

[Term]
id: CHEBI:19363
name: 2,5-bis(aziridin-1-yl)-1,4-benzoquinone
alt_id: CHEBI:215692
def: "A benzoquinone that has formula C10H10N2O2." []
synonym: "2,5-diaziridinyl-1,4-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,5-bisethyleneiminebenzoquinone" EXACT [ChemIDplus:]
synonym: "2,5-bis(1-aziridinyl)-2,5-cyclohexadiene-1,4-dione" EXACT [ChemIDplus:]
synonym: "2,5-bis(aziridino)benzoquinone" EXACT [ChemIDplus:]
synonym: "2,5-bis(aziridino)-1,4-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,5-bis-ethyleniminobenzoquinone" EXACT [ChemIDplus:]
synonym: "2,5-bis(1-aziridinyl)-p-benzoquinone" EXACT [ChemIDplus:]
synonym: "ethylenimine quinone" EXACT [ChemIDplus:]
synonym: "2,5-bis(1-aziridynyl)benzoquinone" EXACT [ChemIDplus:]
synonym: "TW 13" EXACT [ChemIDplus:]
synonym: "2,5-bis(ethyleneimino)-1,4-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,5-di(ethyleneimino)-1,4-benzoquinone" EXACT [ChemIDplus:]
synonym: "2,5-bis(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Bisaethyleniminobenzochinon-1,4" EXACT [ChEBI:]
synonym: "C10H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=C(N2CC2)C(=O)C=C1N3CC3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N2O2/c13-9-6-8(12-3-4-12)10(14)5-7(9)11-1-2-11/h5-6H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCWJMKCTHJPXJV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:169182 "Beilstein Registry Number"
xref: ChemIDplus:526-62-5 "CAS Registry Number"
relationship: has_role CHEBI:25435
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" EXACT [ChemIDplus:]
synonym: "2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione" EXACT [IUPAC:]
synonym: "DBMIB" EXACT [ChEBI:]
synonym: "C10H10Br2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHHZELQYJPWSMG-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29096-93-3 "CAS Registry Number"
xref: Beilstein:2265154 "Beilstein Registry Number"
relationship: has_role CHEBI:23529
is_a: CHEBI:22729

[Term]
id: CHEBI:16852
name: L-dopaquinone
alt_id: CHEBI:14204
alt_id: CHEBI:23887
alt_id: CHEBI:4699
def: "A quinone that has formula C9H9NO4." []
synonym: "(S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate" EXACT [IUBMB:]
synonym: "L-dopaquinone" EXACT [IUBMB:]
synonym: "3-(3,4-dioxocyclohexa-1,5-dien-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DOPAquinone" EXACT [ChEBI:]
synonym: "Dopaquinone" EXACT [KEGG COMPOUND:]
synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHMIDUVKSGCHAU-UDXUTFKQDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:4430-97-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00822 "KEGG COMPOUND"
is_a: CHEBI:36141

[Term]
id: CHEBI:46045
name: L-topaquinone residue
alt_id: CHEBI:46043
alt_id: CHEBI:21187
synonym: "2',4',5'-topaquinone" EXACT [UniProt:]
synonym: "L-2,4,5-TOPAquinone" EXACT [RESID:]
synonym: "L-2',4',5'-topaquinone" EXACT [RESID:]
synonym: "TPQ" EXACT [COMe:]
synonym: "topaquinone" RELATED [UniProt:]
synonym: "(S)-2-amino-3-(5-hydroxy-2,5-cyclohexadien-1,4-dion-2-yl)propanoic acid" EXACT [RESID:]
synonym: "C9H7NO4" RELATED FORMULA [ChEBI:]
xref: MSDchem:TPQ "MSDchem"
xref: RESID:AA0147 "RESID"
xref: COMe:BIM000264 "COMe"
is_a: CHEBI:36079
is_a: CHEBI:36141
relationship: is_substituent_group_from CHEBI:36076

[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:1038
alt_id: CHEBI:370770
alt_id: CHEBI:19498
def: "A naphthoquinone that has formula C10H5ClO2." []
synonym: "2-chloronaphthoquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCTJHVLTAJTPBV-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1010-60-2 "CAS Registry Number"
xref: ChemIDplus:1010-60-2 "CAS Registry Number"
xref: ChemIDplus:1867045 "Beilstein Registry Number"
xref: KEGG COMPOUND:1010-60-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03753 "KEGG COMPOUND"
is_a: CHEBI:36683
is_a: CHEBI:25481

[Term]
id: CHEBI:27418
name: 1,4-naphthoquinone
alt_id: CHEBI:183866
alt_id: CHEBI:542
alt_id: CHEBI:18938
def: "A naphthoquinone that has formula C10H6O2." []
synonym: "1,4-dihydro-1,4-diketonaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "naphthoquinone" RELATED [NIST Chemistry WebBook:]
synonym: "p-naphthoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-naphthoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "naphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Naphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "1,4-Naphthalenedione" EXACT [KEGG COMPOUND:]
synonym: "C10H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C=CC(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRASJONUBLZVQX-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:130-15-4 "CAS Registry Number"
xref: Beilstein:878524 "Beilstein Registry Number"
xref: Gmelin:240850 "Gmelin Registry Number"
xref: ChemIDplus:130-15-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02617 "KEGG COMPOUND"
xref: KEGG COMPOUND:130-15-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:25481

[Term]
id: CHEBI:17136
name: 2,8-dihydroxy-1,4-naphthoquinone
alt_id: CHEBI:1402
alt_id: CHEBI:19907
alt_id: CHEBI:561973
alt_id: CHEBI:11708
synonym: "2,8-dihydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dihydroxy-1,4-naphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "C10H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1=CC(=O)c2cccc(O)c2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYGYXAIGQZWAQC-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04110 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27418


[Term]
id: CHEBI:38592
name: acequinocyl
synonym: "acequinocyl" EXACT [ChemIDplus:]
synonym: "2-(acetyloxy)-3-dodecyl-1,4-naphthalenedione" EXACT [ChemIDplus:]
synonym: "3-dodecyl-2-hydroxy-1,4-naphthoquinone acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDRXWCAVUNHOGA-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2016033 "Beilstein Registry Number"
xref: ChemIDplus:57960-19-7 "CAS Registry Number"
relationship: has_role CHEBI:38499
relationship: has_functional_parent CHEBI:27418
relationship: has_role CHEBI:22153

[Term]
id: CHEBI:8273
name: plumbagin
synonym: "5-hydroxy-2-methylnaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-2-methyl-1,4-naphthoquinone" EXACT [ChEBI:]
synonym: "Plumbagin" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxy-2-methyl-1,4-naphthalenedione" EXACT [ChemIDplus:]
synonym: "2-methyl-5-hydroxy-1,4-naphthoquinone" EXACT [ChemIDplus:]
synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)c2c(O)cccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCMMXZQDRFWYSE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:481-42-5 "CAS Registry Number"
xref: ChemIDplus:1870475 "Beilstein Registry Number"
xref: KEGG COMPOUND:481-42-5 "CAS Registry Number"
xref: Gmelin:959690 "Gmelin Registry Number"
xref: KEGG COMPOUND:C10387 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27418

[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:164331
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" EXACT [ChemIDplus:]
synonym: "5-hydroxy-1,4-naphthalenedione" EXACT [ChemIDplus:]
synonym: "5-hydroxy-1,4-naphthoquinone" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-1,4-naphthoquinone" RELATED [UniProt:]
synonym: "Juglone" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxy-1,4-naphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2C(=O)C=CC(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQPYUDDGWXQXHS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:481-39-0 "CAS Registry Number"
xref: Beilstein:1909764 "Beilstein Registry Number"
xref: Gmelin:219094 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:481-39-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03840 "KEGG COMPOUND"
xref: KEGG COMPOUND:481-39-0 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "Vitamin K1 2,3-epoxide" EXACT [KEGG COMPOUND:]
synonym: "Vitamin K1, epoxide" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Phylloquinone-2,3-epoxide" EXACT [KEGG COMPOUND:]
synonym: "(2,3-Epoxyphytyl)menaquinone" EXACT [KEGG COMPOUND:]
synonym: "Vitamin K 2,3-epoxide" EXACT [KEGG COMPOUND:]
synonym: "Vitamin K1 oxide" EXACT [KEGG COMPOUND:]
synonym: "C31H46O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC12OC1(C)C(=O)c1ccccc1C2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUTXFBIHPWIDJQ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25486-55-9 "CAS Registry Number"
xref: KEGG COMPOUND:25486-55-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05849 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUTXFBIHPWIDJQ-HBDFACPTBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01303 "KEGG COMPOUND"
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:11803
alt_id: CHEBI:20035
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" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-2-methyl-3-phytyl-2,3-dihydronaphthoquinone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOJSROHRRKVBFW-MNBFGQJIBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02785 "KEGG COMPOUND"
is_a: CHEBI:26106

[Term]
id: CHEBI:18067
name: phylloquinone
alt_id: CHEBI:45148
alt_id: CHEBI:541571
alt_id: CHEBI:14833
alt_id: CHEBI:11611
alt_id: CHEBI:26105
alt_id: CHEBI:8181
def: "A phylloquinone that has formula C31H46O2." []
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: "PHYLLOQUINONE" EXACT [MSDchem:]
synonym: "Phylloquinone" EXACT [KEGG COMPOUND:]
synonym: "Phytonadione" EXACT [KEGG COMPOUND:]
synonym: "Vitamin K1" EXACT [KEGG COMPOUND:]
synonym: "2-Methyl-3-phytyl-1,4-naphthoquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBWXNTAXLNYFJB-NKFFZRIABL" EXACT InChIKey [ChEBI:]
xref: MSDchem:PQN "MSDchem"
xref: KEGG COMPOUND:C02059 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-80-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Vitamin K" EXACT [KEGG COMPOUND:]
synonym: "C11H7O2R" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:12001-79-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01628 "KEGG COMPOUND"
xref: KEGG COMPOUND:12001-79-5 "CAS Registry Number"
relationship: has_part CHEBI:18067
relationship: has_part CHEBI:16374
relationship: has_part CHEBI:28869
relationship: has_role CHEBI:24020
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDYIPZFWVJJQJF-KQPZCCJBBB" EXACT 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
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\\CC\\C(C)=C\\CC1=C(C)C(=O)c2ccccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXKDFTDVRVLXFY-WQWYCSGDBR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAKQPZMEYJZGPI-LJWNYQGCBT" EXACT 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:119344
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" EXACT [ChemIDplus:]
synonym: "2-methyl-1,4-naphthalenedione" EXACT [ChemIDplus:]
synonym: "MENADIONE" EXACT [MSDchem:]
synonym: "2-Methyl-1,4-naphthoquinone" EXACT [KEGG COMPOUND:]
synonym: "Menadione" EXACT [KEGG COMPOUND:]
synonym: "Vitamin K3" EXACT [KEGG COMPOUND:]
synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)c2ccccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJVAVZPDRWSRRC-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58-27-5 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: NIST Chemistry WebBook:58-27-5 "CAS Registry Number"
xref: MSDchem:VK3 "MSDchem"
xref: KEGG COMPOUND:58-27-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05377 "KEGG COMPOUND"
is_a: CHEBI:25481

[Term]
id: CHEBI:44401
name: lawsone
alt_id: CHEBI:44399
alt_id: CHEBI:6395
alt_id: CHEBI:506656
def: "A naphthoquinone that has formula C10H6O3." []
synonym: "2-HYDROXYNAPHTHOQUINONE" EXACT [MSDchem:]
synonym: "2-hydroxy-1,4-naphthoquinone" EXACT [IUPAC:]
synonym: "2-hydroxynaphthalene-1,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-1,4-naphthalenedione" EXACT [NIST Chemistry WebBook:]
synonym: "Lawsone" EXACT [KEGG COMPOUND:]
synonym: "C10H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1=CC(=O)c2ccccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSFWPUWCSPOLJW-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MSDchem:NQ "MSDchem"
xref: NIST Chemistry WebBook:83-72-7 "CAS Registry Number"
xref: ChemIDplus:1565260 "Beilstein Registry Number"
xref: KEGG COMPOUND:83-72-7 "CAS Registry Number"
xref: KEGG COMPOUND:C10368 "KEGG COMPOUND"
xref: Gmelin:4828 "Gmelin Registry Number"
xref: ChemIDplus:83-72-7 "CAS Registry Number"
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" EXACT [IUBMB:]
synonym: "FLAVIOLIN" EXACT [MSDchem:]
synonym: "C10H6O5" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RROPNRTUMVVUED-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:479-05-0 "CAS Registry Number"
xref: MSDchem:FLV "MSDchem"
xref: Beilstein:2051866 "Beilstein Registry Number"
is_a: CHEBI:25481
relationship: is_conjugate_acid_of CHEBI:58696

[Term]
id: CHEBI:51836
name: 3,3'-biflaviolin
def: "A ring assembly that has formula C20H10O10." []
synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthalene-1,1',4,4'-tetraone" EXACT [IUBMB:]
synonym: "3,3',6,6',8,8'-hexahydroxy-2,2'-binaphthyl-1,1',4,4'-tetrone" EXACT [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)C3=C(O)C(=O)c4cc(O)cc(O)c4C3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOKUEYSCIIGRDQ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6015968 "Beilstein Registry Number"
is_a: CHEBI:36820
relationship: has_functional_parent CHEBI:42646


[Term]
id: CHEBI:51837
name: 3,8'-biflaviolin
def: "A ring assembly that has formula C20H10O10." []
synonym: "2,3',4,6',7,8'-hexahydroxy-1,2'-binaphthyl-1',4',5,8-tetrone" EXACT [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" EXACT [IUBMB:]
synonym: "C20H10O10" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c2C(=O)C(=C(O)C(=O)c2c1)c3c(O)cc(O)c4C(=O)C=C(O)C(=O)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOELZGXRYRWDSC-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36820
relationship: has_functional_parent CHEBI:42646


[Term]
id: CHEBI:575568
name: atovaquone
alt_id: CHEBI:585297
alt_id: CHEBI:472449
alt_id: CHEBI:2912
alt_id: CHEBI:240131
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUCQYCKVKVOKAY-CTYIDZIIBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8076827 "Beilstein Registry Number"
xref: Patent:US5053432 "Patent"
xref: DrugBank:95233-18-4 "CAS Registry Number"
xref: KEGG DRUG:95233-18-4 "CAS Registry Number"
xref: KEGG DRUG:D00236 "KEGG DRUG"
xref: Patent:EP123238 "Patent"
xref: DrugBank:DB01117 "DrugBank"
xref: ChemIDplus:95233-18-4 "CAS Registry Number"
is_a: CHEBI:36683
is_a: CHEBI:25481
relationship: has_role CHEBI:38068
relationship: has_role CHEBI:35718

[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" EXACT [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" EXACT [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)CC\\C=C(\\C)C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPBJTTYNKXYYKL-HGJBZHBGBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05805 "KEGG COMPOUND"
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" EXACT [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)CC\\C=C(\\C)C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLVSEUWSBSQQOE-NSUIJKAQBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2493053 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05804 "KEGG COMPOUND"
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)CC\\C=C(\\C)C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCPRZSDIZDIQOW-FRICUITQBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05803 "KEGG COMPOUND"
is_a: CHEBI:35795

[Term]
id: CHEBI:27688
name: 5-hydroxy-6-methoxy-3-methyl-2-octaprenyl-1,4-benzoquinone
alt_id: CHEBI:19728
alt_id: CHEBI:1231
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCTZZCUQMAEFJG-WDXILIIOBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05815 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLYBTLROCQBHMR-KFSSTAEEBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05814 "KEGG COMPOUND"
is_a: CHEBI:35795

[Term]
id: CHEBI:28423
name: 6-methoxy-2-octaprenyl-1,4-benzoquinone
alt_id: CHEBI:1234
alt_id: CHEBI:19730
def: "A polyprenylbenzoquinone that has formula C47H70O3." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFTBILPWMUSGIN-MYCGWMCTBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05813 "KEGG COMPOUND"
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:26163
name: plastoquinone
is_a: CHEBI:35795

[Term]
id: CHEBI:28377
name: Plastoquinone-9
alt_id: CHEBI:8263
alt_id: CHEBI:26162
is_a: CHEBI:26163

[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)CC\\C=C(/C)C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONGWDJKIJUAIOD-AVRCVIBKBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3117275 "Beilstein Registry Number"
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)CC\\C=C(/C)C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLBRMPAESNEOJM-RGIWONJEBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3079996 "Beilstein Registry Number"
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" EXACT [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)CC\\C=C(/C)C)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=POYJNCVGTDCCPK-RDSVHMIIBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2688027 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "1,8-Dihydroxy-3-methylbenz(a)anthracene-7,12-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFUYRESOTVGLRL-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7414-92-8 "CAS Registry Number"
xref: ChemIDplus:7414-92-8 "CAS Registry Number"
xref: KEGG COMPOUND:C12397 "KEGG COMPOUND"
xref: Beilstein:2157415 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPPVCGOBYRQSAG-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12399 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32212
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" EXACT [IUPAC:]
synonym: "C20H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc2C(=O)c3c(ccc4cc(C)cc(O)c34)C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCYXQISGHUDFRO-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12398 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32212
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWDFTRSGZDSLDE-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12400 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32212
is_a: CHEBI:51067

[Term]
id: CHEBI:37963
name: pyranone
synonym: "oxopyrans" EXACT [ChEBI:]
synonym: "pyranone" EXACT [ChEBI:]
synonym: "pyranones" EXACT [ChEBI:]
synonym: "pyrones" EXACT [ChEBI:]
is_a: CHEBI:3992
is_a: CHEBI:26407

[Term]
id: CHEBI:37965
name: 2H-pyran-2-one
alt_id: CHEBI:26450
alt_id: CHEBI:37964
def: "A delta-lactone that has formula C5H4O2." []
synonym: "pyran-2-one" EXACT [ChEBI:]
synonym: "2-pyranone" EXACT [ChemIDplus:]
synonym: "2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "coumalin" EXACT [NIST Chemistry WebBook:]
synonym: "5-hydroxy-2,4-pentadienoic acid delta-lactone" EXACT [ChemIDplus:]
synonym: "alpha-pyrone" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxo-2H-pyran" EXACT [NIST Chemistry WebBook:]
synonym: "2-pyrone" EXACT [NIST Chemistry WebBook:]
synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1OC=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPSJGADGUYYRKE-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1511 "Beilstein Registry Number"
xref: ChemIDplus:504-31-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:504-31-4 "CAS Registry Number"
is_a: CHEBI:37963
is_a: CHEBI:18946

[Term]
id: CHEBI:38237
name: prosolanapyrone
synonym: "prosolanapyrone" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:37965

[Term]
id: CHEBI:38236
name: prosolanapyrone I
def: "A prosolanapyrone that has formula C18H24O3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HABKBTVBKICYGZ-YAPKZDNLBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6927312 "Beilstein Registry Number"
is_a: CHEBI:38237

[Term]
id: CHEBI:38238
name: prosolanapyrone II
def: "A prosolanapyrone that has formula C18H24O4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAKIZFXTXMMNRM-JHHIBIJLBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:7212825 "Beilstein Registry Number"
is_a: CHEBI:38237

[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" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-pyrone" EXACT [NIST Chemistry WebBook:]
synonym: "4-oxo-4H-pyran" EXACT [NIST Chemistry WebBook:]
synonym: "4-Pyrone" EXACT [NIST Chemistry WebBook:]
synonym: "C5H4O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1ccocc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVQUWLDCFXOXEN-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:105293 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-97-4 "CAS Registry Number"
xref: ChemIDplus:108-97-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Kojisaeure" EXACT [ChEBI:]
synonym: "5-Hydroxy-2-(hydroxymethyl)-4-pyrone" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxy-2-hydroxymethyl-4-pyrone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEJNERDRQOWKJM-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:3620 "Gmelin Registry Number"
xref: MSDchem:KOJ "MSDchem"
xref: KEGG COMPOUND:501-30-4 "CAS Registry Number"
xref: Beilstein:120895 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14516 "KEGG COMPOUND"
xref: ChemIDplus:501-30-4 "CAS Registry Number"
is_a: CHEBI:37963

[Term]
id: CHEBI:16458
name: triacetate lactone
alt_id: CHEBI:181940
alt_id: CHEBI:27087
alt_id: CHEBI:15254
alt_id: CHEBI:9660
def: "A delta-lactone that has formula C6H6O3." []
synonym: "4-hydroxy-6-methyl-2H-pyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-6-methyl-2-pyrone" EXACT [ChEBI:]
synonym: "triacetate lactone" EXACT [UniProt:]
synonym: "Triacetate lactone" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-6-methyl-2-pyrone" EXACT [KEGG COMPOUND:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(=O)o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSYSSMYQPLSPOD-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02752 "KEGG COMPOUND"
xref: KEGG COMPOUND:675-10-5 "CAS Registry Number"
is_a: CHEBI:37963
is_a: CHEBI:18946


[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" EXACT [ChEBI:]
synonym: "solanapyrone" EXACT [ChEBI:]
relationship: has_role CHEBI:25442
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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWQLNKJBXASXDU-SFDCBXKLBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4711945 "Beilstein Registry Number"
xref: ChemIDplus:88899-61-0 "CAS Registry Number"
is_a: CHEBI:38230
relationship: has_role CHEBI:38234
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJHFAFJKTXEFDR-SFDCBXKLBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88899-60-9 "CAS Registry Number"
xref: Beilstein:4710795 "Beilstein Registry Number"
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(ONCCO)cc(oc1=O)[C@@H]1[C@@H](C)C=C[C@@]2([H])CCCC[C@@]12[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C19H25NO5/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(25-20-8-9-21)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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQOWTAVQIRFHOL-HNSFDTNUBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6983685 "Beilstein Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWQLNKJBXASXDU-IPJQOSJUBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:6960745 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJHFAFJKTXEFDR-IPJQOSJUBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6935381 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKZPCUPKVCPRQW-MHMDBQTNBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79394-47-1 "CAS Registry Number"
relationship: has_role CHEBI:35821
is_a: CHEBI:37963

[Term]
id: CHEBI:14158
name: dihydromonacolin 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGNDLYBQPUJADV-VCWNUMGPBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15536 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:50130

[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" EXACT [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" EXACT [IUPAC:]
synonym: "C13H10O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(\\C=C\\c2ccc(O)c(O)c2)oc(=O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGJNQVTUYXCBKH-HNQUOIGGBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:555-55-5 "CAS Registry Number"
xref: Beilstein:1288087 "Beilstein Registry Number"
relationship: has_role CHEBI:22586
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)C1=C(O)C=C(OC1=O)C(C)CC\\C=C\\NC(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQFNCSLGZUJVQP-ZAAANTRADX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5313303 "Beilstein Registry Number"
xref: ChemIDplus:88192-98-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUJVJJBVXLPRQJ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6500287 "Beilstein Registry Number"
is_a: CHEBI:37963

[Term]
id: CHEBI:52502
name: halopyranone
def: "A pyranone substituted with one or more halogen atoms." []
synonym: "halopyranones" EXACT [ChEBI:]
synonym: "halopyrones" EXACT [ChEBI:]
is_a: CHEBI:37963

[Term]
id: CHEBI:52503
name: bromopyranone
def: "A pyranone substituted with one or more bromine atoms." []
synonym: "bromopyrones" EXACT [ChEBI:]
synonym: "bromopyranones" EXACT [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" EXACT [ChEBI:]
synonym: "3-bromo-4-pyranone" EXACT [ChEBI:]
synonym: "3-bromo-4H-pyran-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3BrO2" RELATED FORMULA [ChEBI:]
synonym: "Brc1coccc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H3BrO2/c6-4-3-8-2-1-5(4)7/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSGMJJHNISTZLG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:109163 "Beilstein Registry Number"
is_a: CHEBI:52503

[Term]
id: CHEBI:15817
name: semiquinone
alt_id: CHEBI:26646
alt_id: CHEBI:15079
alt_id: CHEBI:9103
def: "Radical anions having the structure (.)O-Z-O(-) where Z is an ortho- or para-arylene group or analogous heteroarylene group; they are formally generated by the addition of an electron to a quinone." []
synonym: "semiquinones" EXACT [ChEBI:]
synonym: "semiquinone" EXACT [UniProt:]
synonym: "Semiquinone" EXACT [KEGG COMPOUND:]
synonym: "Semiquinone radical" EXACT [KEGG COMPOUND:]
synonym: "Semidione" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05309 "KEGG COMPOUND"
is_a: CHEBI:3992

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "PQQH" EXACT [ChemIDplus:]
synonym: "pyrrolo-quinoline semiquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKRODJWIGYCXIB-GYZVNBTLCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:84371-05-1 "CAS Registry Number"
is_a: CHEBI:26461
is_a: CHEBI:15817
is_a: CHEBI:27093

[Term]
id: CHEBI:22730
name: benzosemiquinones
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:25820
alt_id: CHEBI:13881
is_a: CHEBI:22730

[Term]
id: CHEBI:28026
name: plastoquinal-9
alt_id: CHEBI:8260
alt_id: CHEBI:26160
is_a: CHEBI:22730

[Term]
id: CHEBI:4775
name: ellagic acid
alt_id: CHEBI:100148
def: "A cyclic ketone that has formula C14H6O8." []
synonym: "Ellagic acid" EXACT [KEGG COMPOUND:]
synonym: "Ellagsaeure" EXACT [ChEBI:]
synonym: "4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone" EXACT [ChEBI:]
synonym: "2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lagistase" EXACT [ChemIDplus:]
synonym: "2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione" EXACT [ChEBI:]
synonym: "benzoaric acid" EXACT [ChemIDplus:]
synonym: "C14H6O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFSDNFLWKVMVRB-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:476-66-4 "CAS Registry Number"
xref: KEGG COMPOUND:476-66-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10788 "KEGG COMPOUND"
xref: Beilstein:47549 "Beilstein Registry Number"
is_a: CHEBI:38163
is_a: CHEBI:3992

[Term]
id: CHEBI:48304
name: 1,3-diphenylcyclopenta[I]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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNSDGJFEKUKHGO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5660-91-3 "CAS Registry Number"
xref: Beilstein:2061817 "Beilstein Registry Number"
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" EXACT [Patent:]
synonym: "C27H14Br2O" RELATED FORMULA [ChEBI:]
synonym: "Brc1ccc(cc1)-c1c2c3cccc4cccc(c2c(-c2ccc(Br)cc2)c1=O)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEYNACNUOSVFJH-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2006114364 "Patent"
relationship: has_functional_parent CHEBI:48519
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" EXACT [ChemIDplus:]
synonym: "5-Hydroxy-2-adamantanone" EXACT [ChemIDplus:]
synonym: "Kemantane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZBDEVBNMSLVKT-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20098-14-0 "CAS Registry Number"
xref: ChEBI:c0607 "UM-BBD compID"
is_a: CHEBI:22235

[Term]
id: CHEBI:40611
name: adamantanone
alt_id: CHEBI:40604
alt_id: CHEBI:22234
def: "An adamantanone that has formula C10H14O." []
synonym: "ADAMANTANONE" EXACT [MSDchem:]
synonym: "adamantan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-adamantanone" EXACT [NIST Chemistry WebBook:]
synonym: "tricyclo[3.3.1.1(3,7)]decan-2-one" EXACT [ChemIDplus:]
synonym: "2-oxoadamantane" EXACT [NIST Chemistry WebBook:]
synonym: "2-adamantone" EXACT [NIST Chemistry WebBook:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "O=C1C2CC3CC(C2)CC1C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYKFYARMMIESOX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:ADO "MSDchem"
xref: UM-BBD:c0604 "UM-BBD compID"
xref: Gmelin:122962 "Gmelin Registry Number"
xref: ChemIDplus:700-58-3 "CAS Registry Number"
xref: ChemIDplus:1210235 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:700-58-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMYDVEVERVKIFT-GYZVNBTLCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15599 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMFXPHNKTUIKLV-GOSISDBHBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15591 "KEGG COMPOUND"
is_a: CHEBI:3992
relationship: has_parent_hydride CHEBI:37610
relationship: has_functional_parent CHEBI:16204
relationship: is_conjugate_acid_of CHEBI:58781

[Term]
id: CHEBI:50361
name: ketolactone
synonym: "ketolactone" EXACT [ChEBI:]
synonym: "ketolactones" EXACT [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:12149
alt_id: CHEBI:20617
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" EXACT [KEGG COMPOUND:]
synonym: "5-oxo-1,2-campholide" EXACT [UniProt:]
synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDJVKSCOEHSXBZ-QUBYGPBYBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02952 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:50360
is_a: CHEBI:50361

[Term]
id: CHEBI:50756
name: acridone
def: "An acridine that has formula C13H9NO." []
synonym: "9,10-Dihydro-9-oxoacridine" EXACT [NIST Chemistry WebBook:]
synonym: "Acridanone" EXACT [ChEBI:]
synonym: "acridin-9(10H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Acridone" EXACT [ChemIDplus:]
synonym: "C13H9NO" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1c2ccccc2Nc3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZEYVTFCMJSGMP-YHMJCDSICF" EXACT InChIKey [ChEBI:]
xref: Beilstein:7104 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:578-95-0 "CAS Registry Number"
xref: ChemIDplus:578-95-0 "CAS Registry Number"
is_a: CHEBI:22213
is_a: CHEBI:3992

[Term]
id: CHEBI:50755
name: acridone alkaloid
synonym: "acridone alkaloids" EXACT [ChEBI:]
synonym: "acridone alkaloid" EXACT [ChEBI:]
is_a: CHEBI:22315
relationship: has_functional_parent CHEBI:50756

[Term]
id: CHEBI:2437
name: acronycine
alt_id: CHEBI:147271
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" EXACT [KEGG COMPOUND:]
synonym: "3,12-dihydro-6-methoxy-3,3,12-trimethyl-7H-pyrano[2,3-c]acridin-7-one" EXACT [NIST Chemistry WebBook:]
synonym: "C20H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OC(C)(C)C=Cc2c2n(C)c3ccccc3c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMPZPKRDRQOOHT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7008-42-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7008-42-6 "CAS Registry Number"
xref: KEGG DRUG:D02378 "KEGG DRUG"
xref: Beilstein:312954 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10632 "KEGG COMPOUND"
xref: ChemIDplus:7008-42-6 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:50755

[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
alt_id: CHEBI:558337
alt_id: CHEBI:564505
alt_id: CHEBI:621541
synonym: "(1S)-1,5-anhydro-1-(1,3,6,7-tetrahydroxy-9-oxo-9H-xanthen-2-yl)-D-glucitol" EXACT [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)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEDDIBAIWPIIBD-ZJKJAXBQBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:65853 "Beilstein Registry Number"
xref: ChemIDplus:4773-96-0 "CAS Registry Number"
xref: KEGG COMPOUND:4773-96-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10077 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37647
is_a: CHEBI:20857
is_a: CHEBI:51149

[Term]
id: CHEBI:37647
name: xanthone
alt_id: CHEBI:411345
def: "A xanthone that has formula C13H8O2." []
synonym: "9-oxoxanthene" EXACT [ChemIDplus:]
synonym: "9-xanthone" EXACT [NIST Chemistry WebBook:]
synonym: "benzophenone oxide" EXACT [ChemIDplus:]
synonym: "Genicide" EXACT BRAND_NAME [NIST Chemistry WebBook:]
synonym: "xanthenone" EXACT [ChemIDplus:]
synonym: "dibenzo-gamma-pyrone" EXACT [NIST Chemistry WebBook:]
synonym: "9H-xanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-xanthenone" EXACT [ChemIDplus:]
synonym: "diphenylene ketone oxide" EXACT [ChemIDplus:]
synonym: "C13H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1c2ccccc2Oc3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNELGWHKGNBSMD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:140443 "Beilstein Registry Number"
xref: ChemIDplus:90-47-1 "CAS Registry Number"
xref: Gmelin:166003 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:90-47-1 "CAS Registry Number"
relationship: has_role CHEBI:24852
is_a: CHEBI:51149

[Term]
id: CHEBI:7494
name: nefazodone
alt_id: CHEBI:126465
def: "A triazole that has formula C25H32ClN5O2." []
synonym: "nefazodone" RELATED INN [WHO MedNet:]
synonym: "nefazodonum" EXACT INN [WHO MedNet:]
synonym: "nefazodona" EXACT 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" EXACT [ChemIDplus:]
synonym: "Nefazodone" EXACT [KEGG COMPOUND:]
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: "C25H32ClN5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=NN(CCCN2CCN(CC2)c3cccc(Cl)c3)C(=O)N1CCOc4ccccc4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRBKIVRKKCLPHA-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:4728403 "Beilstein Registry Number"
xref: Patent:US4338317 "Patent"
xref: KEGG COMPOUND:C07256 "KEGG COMPOUND"
xref: ChemIDplus:83366-66-9 "CAS Registry Number"
xref: DrugBank:DB01149 "DrugBank"
is_a: CHEBI:46848
is_a: CHEBI:46845
is_a: CHEBI:35727
is_a: CHEBI:3992
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:50949
relationship: has_role CHEBI:37890

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIBCJNSFAIYYJJ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5345288 "Beilstein Registry Number"
is_a: CHEBI:3992
is_a: CHEBI:22213
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52141
name: squaric acid
synonym: "Oc1c(O)c(=O)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWEBUXCTKOWPCW-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:3992

[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" EXACT [ChemIDplus:]
synonym: "SADBE" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18O4/c1-3-5-7-15-11-9(13)10(14)12(11)16-8-6-4-2/h3-8H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBRWELTXMQSEIN-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1968189 "Beilstein Registry Number"
xref: ChemIDplus:2892-62-8 "CAS Registry Number"
xref: CiteXplore:1868701 "PubMed citation"
is_a: CHEBI:3992
is_a: CHEBI:46786
relationship: has_functional_parent CHEBI:52141
relationship: has_role CHEBI:50847

[Term]
id: CHEBI:53289
name: donepezil
alt_id: CHEBI:109372
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADEBPBSSDYVVLD-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07869 "KEGG DRUG"
xref: ChemIDplus:120014-06-4 "CAS Registry Number"
xref: KEGG DRUG:120014-06-4 "CAS Registry Number"
xref: DrugBank:120014-06-4 "CAS Registry Number"
xref: Beilstein:7081955 "Beilstein Registry Number"
xref: DrugBank:DB00843 "DrugBank"
is_a: CHEBI:26151
relationship: has_role CHEBI:38462
is_a: CHEBI:3992
relationship: has_parent_hydride CHEBI:37910

[Term]
id: CHEBI:53290
name: (S)-donepezil
alt_id: CHEBI:275226
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADEBPBSSDYVVLD-FQEVSTJZBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7081957 "Beilstein Registry Number"
xref: DrugBank:DB00843 "DrugBank"
is_a: CHEBI:53289
relationship: is_enantiomer_of CHEBI:53292

[Term]
id: CHEBI:53292
name: (R)-donepezil
alt_id: CHEBI:275510
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADEBPBSSDYVVLD-HXUWFJFHBN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00843 "DrugBank"
xref: Beilstein:7081956 "Beilstein Registry Number"
is_a: CHEBI:53289
relationship: is_enantiomer_of CHEBI:53290

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATALOFNDEOCMKK-JCWGZGOYDF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02968 "KEGG DRUG"
xref: DrugBank:DB00673 "DrugBank"
xref: DrugBank:170729-80-3 "CAS Registry Number"
xref: ChemIDplus:170729-80-3 "CAS Registry Number"
xref: Beilstein:8096869 "Beilstein Registry Number"
xref: KEGG DRUG:170729-80-3 "CAS Registry Number"
is_a: CHEBI:35727
is_a: CHEBI:3992
is_a: CHEBI:38785
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:49110
relationship: has_role CHEBI:55350
relationship: has_role CHEBI:55351

[Term]
id: CHEBI:55496
name: coerulignone
def: "A dimeric cyclic ketone arising from enzymic oxidation of 2,6-dimethoxyphenol." []
synonym: "Cerulignone" EXACT [ChEBI:]
synonym: "3,3',5,5'-Tetramethoxy-4,4'-diphenoquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WASNBVDBYSQBPH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1890068 "Beilstein Registry Number"
xref: ChemIDplus:493-74-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:493-74-3 "CAS Registry Number"
is_a: CHEBI:3992

[Term]
id: CHEBI:36812
name: valerophenone
alt_id: CHEBI:426149
def: "A ketone that has formula C11H14O." []
synonym: "1-phenylpentan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "valerophenone" EXACT [ChemIDplus:]
synonym: "1-phenyl-1-pentanone" EXACT [ChemIDplus:]
synonym: "butyl phenyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "pentanophenone" EXACT [NIST Chemistry WebBook:]
synonym: "C11H14O" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKGLSKVNOSHTAD-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1009-14-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:1009-14-9 "CAS Registry Number"
xref: Beilstein:1907717 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMRYZTZQKPZDLK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2046709 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36812
is_a: CHEBI:17087

[Term]
id: CHEBI:36815
name: 5-methoxyvalerophenone O-(2-aminoethyl)oxime
relationship: has_functional_parent CHEBI:36814
is_a: CHEBI:36816

[Term]
id: CHEBI:36813
name: clovoxamine
def: "A 5-methoxyvalerophenone O-(2-aminoethyl)oxime that has formula C14H21ClN2O2." []
synonym: "(1E)-1-(4-chlorophenyl)-5-methoxypentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "clovoxaminum" EXACT [ChemIDplus:]
synonym: "(E)-1-(4-chlorophenyl)-5-methoxy-1-pentanone O-(2-aminoethyl)oxime" EXACT [ChemIDplus:]
synonym: "Clovoxamin" EXACT [ChEBI:]
synonym: "clovoxamine" EXACT [ChemIDplus:]
synonym: "4'-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" EXACT [ChemIDplus:]
synonym: "p-chloro-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime" EXACT [ChemIDplus:]
synonym: "C14H21ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "COCCCC\\C(c1ccc(Cl)cc1)=N/OCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXPVSQRPGBUFKM-SAPNQHFABE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54739-19-4 "CAS Registry Number"
relationship: has_role CHEBI:35469
is_a: CHEBI:36815

[Term]
id: CHEBI:5138
name: fluvoxamine
alt_id: CHEBI:154722
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" EXACT INN [WHO MedNet:]
synonym: "(1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan-1-one O-(2-aminoethyl)oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluvoxamina" EXACT INN [WHO MedNet:]
synonym: "C15H21F3N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COCCCC\\C(c1ccc(cc1)C(F)(F)F)=N/OCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJOFXWAVKWHTFT-XSFVSMFZBL" EXACT InChIKey [ChEBI:]
xref: Patent:NL7503310 "Patent"
xref: Patent:US4085225 "Patent"
xref: DrugBank:DB00176 "DrugBank"
xref: KEGG COMPOUND:C07571 "KEGG COMPOUND"
xref: KEGG COMPOUND:54739-18-3 "CAS Registry Number"
xref: ChemIDplus:54739-18-3 "CAS Registry Number"
xref: Beilstein:5583954 "Beilstein Registry Number"
relationship: has_role CHEBI:35469
relationship: has_functional_parent CHEBI:36810
is_a: CHEBI:36815
relationship: has_role CHEBI:50949

[Term]
id: CHEBI:36817
name: 4'-iodo-5-methoxyvalerophenone (E)-O-(2-aminoethyl)oxime
synonym: "COCCCC\\C(c1ccc(I)cc1)=N/OCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIGISFVXORKSSX-SAPNQHFABF" EXACT 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" EXACT [ChEBI:]
synonym: "C10H8N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C(c1ccccc1)c1cn[nH]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8N2O/c13-10(9-6-11-12-7-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPRXQXFTKCBAAY-WXRBYKJCCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:776872 "Beilstein Registry Number"
is_a: CHEBI:38318
is_a: CHEBI:17087

[Term]
id: CHEBI:45116
name: Ro 320-1195
alt_id: CHEBI:38979
alt_id: CHEBI:440673
alt_id: CHEBI:45111
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" EXACT [ChEBI:]
synonym: "[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE" EXACT [MSDchem:]
synonym: "C19H18FN3O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(cnn1-c1ccc(F)cc1)C(=O)c1cccc(OC[C@@H](O)CO)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJDQETGUEUJVTB-HNNXBMFYBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:10477862 "Beilstein Registry Number"
xref: MSDchem:PQB "MSDchem"
relationship: has_functional_parent CHEBI:5115
relationship: has_functional_parent CHEBI:38980
relationship: has_role CHEBI:37699

[Term]
id: CHEBI:39086
name: linkable Ro 320-1195 analogue
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" EXACT [ChEBI:]
synonym: "C19H19FN4O3" RELATED FORMULA [ChEBI:]
synonym: "NCC(O)COc1cccc(c1)C(=O)c1cnn(-c2ccc(F)cc2)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWTHDTIMGKIRDQ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:45116

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFMCQBGTUJUOAB-VXGBXAGGBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:19519-55-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11358 "KEGG COMPOUND"
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
alt_id: CHEBI:420982
def: "A diketone that has formula C5H8O2." []
synonym: "acetylacetone" EXACT [IUPAC:]
synonym: "2,4-dioxopentane" EXACT [ChemIDplus:]
synonym: "Hacac" EXACT [IUPAC:]
synonym: "pentan-2,4-dione" EXACT [NIST Chemistry WebBook:]
synonym: "ACAC" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-CO-CH2-CO-CH3" EXACT [IUPAC:]
synonym: "acetyl 2-propanone" EXACT [ChemIDplus:]
synonym: "2,4-pentadione" EXACT [NIST Chemistry WebBook:]
synonym: "pentane-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetoacetone" EXACT [ChemIDplus:]
synonym: "2,4-pentanedione" EXACT [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRKCREAYFQTBPV-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:741937 "Beilstein Registry Number"
xref: ChemIDplus:123-54-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-54-6 "CAS Registry Number"
xref: Gmelin:2537 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "2,4-pentanedione, ion(1-)" EXACT [ChemIDplus:]
synonym: "2,4-dioxopentan-3-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetyl acetonate" EXACT [ChemIDplus:]
synonym: "C5H7O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C-](C(C)=O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7O2/c1-4(6)3-5(2)7/h3H,1-2H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUJRVFIICFDLGR-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:2539 "Gmelin Registry Number"
xref: Beilstein:3536881 "Beilstein Registry Number"
xref: ChemIDplus:17272-66-1 "CAS Registry Number"
is_a: CHEBI:46640
relationship: is_conjugate_base_of CHEBI:14750

[Term]
id: CHEBI:8066
name: phenindione
alt_id: CHEBI:133727
def: "A diketone that has formula C15H10O2." []
synonym: "phenindionum" EXACT INN [ChemIDplus:]
synonym: "PID" EXACT [ChemIDplus:]
synonym: "fenindiona" EXACT INN [ChemIDplus:]
synonym: "2-Phenyl-1,3-indandione" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenyl-1,3-diketohydrindene" EXACT [NIST Chemistry WebBook:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(C(=O)c2ccccc12)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFBAXHOPROOJAW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:83-12-5 "CAS Registry Number"
xref: ChemIDplus:83-12-5 "CAS Registry Number"
xref: KEGG COMPOUND:83-12-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07584 "KEGG COMPOUND"
xref: DrugBank:DB00498 "DrugBank"
xref: Beilstein:1911699 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:37911
is_a: CHEBI:46640
relationship: has_role CHEBI:50249

[Term]
id: CHEBI:51869
name: alpha-diketone
def: "A diketone that has its two ketone functionalities on adjacent atoms." []
synonym: "alpha-diketones" EXACT [ChEBI:]
is_a: CHEBI:46640

[Term]
id: CHEBI:16583
name: butane-2,3-dione
alt_id: CHEBI:420763
alt_id: CHEBI:4479
alt_id: CHEBI:14134
def: "An alpha-diketone that has formula C4H6O2." []
synonym: "2,3-Dioxobutane" EXACT [ChemIDplus:]
synonym: "butane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Diketobutane" EXACT [ChemIDplus:]
synonym: "2,3-Butadione" EXACT [ChemIDplus:]
synonym: "Dimethyl glyoxal" EXACT [ChemIDplus:]
synonym: "2,3-butandione" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-Butanedione" EXACT [KEGG COMPOUND:]
synonym: "Diacetyl" EXACT [KEGG COMPOUND:]
synonym: "Biacetyl" EXACT [KEGG COMPOUND:]
synonym: "Dimethylglyoxal" EXACT [KEGG COMPOUND:]
synonym: "diacetyl" EXACT [UniProt:]
synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSJXEFYPDANLFS-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:605398 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:431-03-8 "CAS Registry Number"
xref: ChemIDplus:431-03-8 "CAS Registry Number"
xref: KEGG COMPOUND:431-03-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00741 "KEGG COMPOUND"
is_a: CHEBI:51869

[Term]
id: CHEBI:15622
name: (4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
alt_id: CHEBI:10900
alt_id: CHEBI:226
alt_id: CHEBI:18578
def: "An alpha-diketone that has formula C6H8O7." []
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" EXACT [UniProt:]
synonym: "(4R,5S)-4,5,6-Trihydroxy-2,3-dioxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "(4R,5S)-4,5,6-trihydroxy-2,3-dioxohexanoate" EXACT [ChEBI:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJQWCDSAOUMKSE-LERBALBHDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04575 "KEGG COMPOUND"
xref: Beilstein:1711133 "Beilstein Registry Number"
is_a: CHEBI:35951
is_a: CHEBI:35868
is_a: CHEBI:51869


[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" EXACT [ChemIDplus:]
synonym: "5-methylthio-1-(phosphonooxy)pentane-2,3-dione" EXACT [ChEBI:]
synonym: "2,3-Diketo-5-methylthiopentyl-1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "5-(methylsulfanyl)-2,3-dioxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diketo-5-methylthio-1-phosphopentane" EXACT [ChEBI:]
synonym: "5-(Methylthio)-2,3-dioxopentyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "5-(methylthio)-2,3-dioxopentyl phosphate" EXACT [UniProt:]
synonym: "C6H11O6PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(=O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKEAOVFNWRDVAJ-XMBMESGPCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:115974-73-7 "CAS Registry Number"
xref: KEGG COMPOUND:C15650 "KEGG COMPOUND"
is_a: CHEBI:36948
is_a: CHEBI:22327
relationship: is_tautomer_of CHEBI:50605
is_a: CHEBI:51869


[Term]
id: CHEBI:51507
name: benzil
alt_id: CHEBI:418383
def: "An alpha-diketone that has formula C14H10O2." []
synonym: "Bibenzoyl" EXACT [ChemIDplus:]
synonym: "Diphenylglyoxal" EXACT [ChemIDplus:]
synonym: "1,2-diphenylethane-1,2-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenylethanedione" EXACT [NIST Chemistry WebBook:]
synonym: "C14H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=C(c1ccccc1)C(=O)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WURBFLDFSFBTLW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:134-81-6 "CAS Registry Number"
xref: Beilstein:608047 "Beilstein Registry Number"
xref: ChemIDplus:134-81-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLNNXYDKWOJQGK-AUDIXQRPCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7580-59-8 "CAS Registry Number"
xref: Beilstein:956740 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15741
is_a: CHEBI:36145
is_a: CHEBI:51869

[Term]
id: CHEBI:29484
name: (S)-4,5-dihydroxypentane-2,3-dione
alt_id: CHEBI:424957
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYTRITJAZOPLCZ-BYPYZUCNBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11838 "KEGG COMPOUND"
is_a: CHEBI:51869

[Term]
id: CHEBI:52774
name: pentane-2,3-dione
alt_id: CHEBI:420958
def: "Pentane substituted at the 2- and 3-positions by oxo groups." []
synonym: "pentane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyl propionyl" EXACT [ChemIDplus:]
synonym: "Acetylpropionyl" EXACT [ChemIDplus:]
synonym: "2,3-Pentanedione" EXACT [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZMFJUDUGYTVRY-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1699638 "Beilstein Registry Number"
xref: ChemIDplus:600-14-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "anisindione" RELATED INN [KEGG DRUG:]
synonym: "2-para-Anisyl-1,3-indandione" EXACT [ChemIDplus:]
synonym: "2-(p-Methoxyphenyl)-1,3-indandione" EXACT [ChemIDplus:]
synonym: "2-p-Anisyl-1,3-indandione" EXACT [NIST Chemistry WebBook:]
synonym: "Anisin indandione" EXACT [DrugBank:]
synonym: "2-(p-Methoxyphenyl)indane-1,3-dione" EXACT [ChemIDplus:]
synonym: "anisindionum" EXACT INN [ChemIDplus:]
synonym: "2-(4-Methoxyphenyl)-1H-indene-1,3(2H)-dione" EXACT [ChemIDplus:]
synonym: "anisindiona" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRCFXMGQEVUZFC-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1880681 "Beilstein Registry Number"
xref: ChemIDplus:117-37-3 "CAS Registry Number"
xref: KEGG DRUG:117-37-3 "CAS Registry Number"
xref: DrugBank:117-37-3 "CAS Registry Number"
xref: DrugBank:DB01125 "DrugBank"
xref: Patent:US2899358 "Patent"
xref: KEGG DRUG:D07457 "KEGG DRUG"
xref: NIST Chemistry WebBook:117-37-3 "CAS Registry Number"
is_a: CHEBI:46640
relationship: has_parent_hydride CHEBI:37911
relationship: has_role CHEBI:50249
relationship: has_role CHEBI:55347

[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" EXACT [IUPAC:]
synonym: "acidos carboxilicos" EXACT [IUPAC:]
synonym: "Carbonsaeure" EXACT [ChEBI:]
synonym: "acido carboxilico" EXACT [IUPAC:]
synonym: "Carbonsaeuren" EXACT [ChEBI:]
synonym: "acide carboxylique" EXACT [IUPAC:]
synonym: "acides carboxyliques" EXACT [IUPAC:]
synonym: "Karbonsaeure" EXACT [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:]
xref: CiteXplore:18433345 "PubMed citation"
xref: CiteXplore:17147560 "PubMed citation"
is_a: CHEBI:24833
relationship: has_part CHEBI:46883
is_a: CHEBI:36586
is_a: CHEBI:50860
relationship: is_conjugate_acid_of CHEBI:29067

[Term]
id: CHEBI:33576
name: sulfur-containing carboxylic acid
synonym: "sulfur-containing carboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:33575
is_a: CHEBI:33261

[Term]
id: CHEBI:1438
name: 3-(methylthio)propionic acid
alt_id: CHEBI:293597
def: "A sulfur-containing carboxylic acid that has formula C4H8O2S." []
synonym: "3-(methylsulfanyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(Methylthio)propionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-methylthiopropanoic acid" EXACT [ChEBI:]
synonym: "C4H8O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAOMCZAIALVUPA-JSWHHWTPCQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:646-01-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08276 "KEGG COMPOUND"
xref: Beilstein:1743054 "Beilstein Registry Number"
xref: ChemIDplus:646-01-5 "CAS Registry Number"
is_a: CHEBI:33576
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:49016

[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" EXACT [ChemIDplus:]
synonym: "4-(METHYLSULFANYL)-2-OXOBUTANOIC ACID" EXACT [MSDchem:]
synonym: "2-keto-4-methylthiobutyric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXFSQZDSUWACKX-QDQILVOLCK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060170 "LIPID MAPS instance"
xref: MSDchem:KMT "MSDchem"
xref: Beilstein:1754666 "Beilstein Registry Number"
xref: ChemIDplus:583-92-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01180 "KEGG COMPOUND"
is_a: CHEBI:33576
relationship: is_conjugate_acid_of CHEBI:16723
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35910

[Term]
id: CHEBI:8944
name: S-adenosyl-4-methylthio-2-oxobutanoic acid
synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT [IUPAC:]
synonym: "(3-carboxy-3-oxopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Adenosyl-4-methylthio-2-oxobutanoate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H20N5O6S/h24H,16H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOKVQQMBGVMXPU-MPGKDSJCDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04425 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:16490
relationship: has_functional_parent CHEBI:33574

[Term]
id: CHEBI:26834
name: sulfur-containing amino acid
synonym: "sulfur-containing amino acids" EXACT [ChEBI:]
is_a: CHEBI:33709
is_a: CHEBI:33576

[Term]
id: CHEBI:15356
name: cysteine
alt_id: CHEBI:23508
alt_id: CHEBI:184643
alt_id: CHEBI:14061
alt_id: CHEBI:4050
def: "A sulfur-containing amino acid that has formula C3H7NO2S." []
synonym: "cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cysteine" EXACT [ChEBI:]
synonym: "Zystein" EXACT [ChEBI:]
synonym: "Cystein" EXACT [ChEBI:]
synonym: "2-amino-3-sulfanylpropanoic acid" EXACT [IUPAC:]
synonym: "cisteina" EXACT [ChEBI:]
synonym: "Hcys" EXACT [IUPAC:]
synonym: "2-amino-3-mercaptopropanoic acid" EXACT [JCBN:]
synonym: "cysteine" EXACT [UniProt:]
synonym: "Cysteine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-mercaptopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-JSWHHWTPCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:2933 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:3374-22-9 "CAS Registry Number"
xref: ChemIDplus:3374-22-9 "CAS Registry Number"
xref: Beilstein:1721406 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00736 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:32456
relationship: is_conjugate_base_of CHEBI:32458
is_a: CHEBI:33704
relationship: is_tautomer_of CHEBI:35237
relationship: has_part CHEBI:50326
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
relationship: has_functional_parent CHEBI:15356

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JULKRQGCYVMHSB-QAXLLPJCDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3204780 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03900 "KEGG COMPOUND"
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:120881
alt_id: CHEBI:45481
alt_id: CHEBI:2418
alt_id: CHEBI:21548
alt_id: CHEBI:585428
def: "The N-acetylated derivative of natural amino acid L-cysteine." []
synonym: "L-alpha-acetamido-beta-mercaptopropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "N-acetylcysteine" EXACT [ChemIDplus:]
synonym: "acetilcisteina" EXACT INN [ChemIDplus:]
synonym: "acetylcysteinum" EXACT INN [ChemIDplus:]
synonym: "L-acetylcysteine" EXACT [ChemIDplus:]
synonym: "N-acetyl-L-(+)-cysteine" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-mercapturic acid" EXACT [ChemIDplus:]
synonym: "mercapturic acid" EXACT [ChemIDplus:]
synonym: "N-ACETYL-L-CYSTEINE" EXACT [MSDchem:]
synonym: "N-acetyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylcysteine" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2-acetylamino-3-sulfanylpropanoic acid" EXACT [IUPAC:]
synonym: "(R)-2-acetylamino-3-mercaptopropanoic acid" EXACT [ChEBI:]
synonym: "C5H9NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWKSKIMOESPYIA-JVBVHTJODB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724426 "Beilstein Registry Number"
xref: Gmelin:142554 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:616-91-1 "CAS Registry Number"
xref: ChemIDplus:616-91-1 "CAS Registry Number"
xref: KEGG DRUG:D00221 "KEGG DRUG"
xref: CiteXplore:10651166 "PubMed citation"
xref: MSDchem:SC2 "MSDchem"
xref: KEGG COMPOUND:C06809 "KEGG COMPOUND"
xref: KEGG COMPOUND:616-91-1 "CAS Registry Number"
relationship: has_role CHEBI:35441
relationship: has_role CHEBI:22586
relationship: has_role CHEBI:36044
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" EXACT [ChEBI:]
synonym: "S-substituted N-acetyl-L-cysteine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05727 "KEGG COMPOUND"
is_a: CHEBI:26834
relationship: is_conjugate_acid_of CHEBI:58718
relationship: has_functional_parent CHEBI:28939

[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
is_a: CHEBI:23509
is_a: CHEBI:16385

[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:387269
alt_id: CHEBI:23513
alt_id: CHEBI:14062
def: "A sulfur-containing amino acid that has formula C6H12N2O4S2." []
synonym: "Zystin" EXACT [ChEBI:]
synonym: "cystine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cistina" EXACT [ChEBI:]
synonym: "3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cystin" EXACT [ChEBI:]
synonym: "3,3'-dithiobis(2-aminopropanoic acid)" EXACT [ChEBI:]
synonym: "Cystine" EXACT [KEGG COMPOUND:]
synonym: "alpha-Diamino-beta-dithiolactic acid" EXACT [KEGG COMPOUND:]
synonym: "Dicysteine" EXACT [KEGG COMPOUND:]
synonym: "cystine" EXACT [UniProt:]
synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CSSCC(N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-FLKJISBTCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:923-32-0 "CAS Registry Number"
xref: Beilstein:1728091 "Beilstein Registry Number"
xref: Gmelin:83347 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01420 "KEGG COMPOUND"
is_a: CHEBI:35489
relationship: is_tautomer_of CHEBI:35492
is_a: CHEBI:26834
is_a: CHEBI:23509

[Term]
id: CHEBI:16283
name: L-cystine
alt_id: CHEBI:21278
alt_id: CHEBI:6209
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" EXACT [NIST Chemistry WebBook:]
synonym: "beta,beta'-dithiodialanine" EXACT [NIST Chemistry WebBook:]
synonym: "bis(beta-amino-beta-carboxyethyl) disulfide" EXACT [NIST Chemistry WebBook:]
synonym: "3,3'-Dithiobis-L-alanine" EXACT [ChemIDplus:]
synonym: "beta,beta'-diamino-beta,beta'-dicarboxydiethyl disulfide" EXACT [NIST Chemistry WebBook:]
synonym: "(R-(R*,R*))-3,3'-Dithiobis(2-aminopropanoic acid)" EXACT [ChemIDplus:]
synonym: "(R,R)-3,3'-dithiobis(2-aminopropanoic acid)" EXACT [ChEBI:]
synonym: "L-Cystine" EXACT [KEGG COMPOUND:]
synonym: "L-Dicysteine" EXACT [KEGG COMPOUND:]
synonym: "L-alpha-Diamino-beta-dithiolactic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H12N2O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-JYGOYGMTDR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:56-89-3 "CAS Registry Number"
xref: ChemIDplus:56-89-3 "CAS Registry Number"
xref: Beilstein:1728094 "Beilstein Registry Number"
xref: Gmelin:397179 "Gmelin Registry Number"
xref: KEGG COMPOUND:56-89-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00491 "KEGG COMPOUND"
is_a: CHEBI:17376
relationship: is_tautomer_of CHEBI:35491
relationship: is_enantiomer_of CHEBI:35494

[Term]
id: CHEBI:50057
name: L-cystyl group
synonym: "L-cystyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,2'R)-3,3'-disulfanediylbis(2-aminopropanoyl)" EXACT [IUPAC:]
synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:]
relationship: is_enantiomer_of CHEBI:50049
is_a: CHEBI:23514
relationship: is_substituent_group_from CHEBI:16283

[Term]
id: CHEBI:50066
name: L-cystinyl group
synonym: "(2R)-2-amino-3-{[(2R)-2-amino-2-carboxyethyl]dithio}propanoyl" EXACT [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
relationship: is_substituent_group_from CHEBI:16283

[Term]
id: CHEBI:50058
name: L-cystine residue
synonym: "L-cystine" RELATED [RESID:]
synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:]
xref: RESID:AA0025 "RESID"
is_a: CHEBI:50051
relationship: is_enantiomer_of CHEBI:50065
relationship: is_substituent_group_from CHEBI:16283

[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)" EXACT [ChEBI:]
synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cystine D-form" EXACT [ChemIDplus:]
synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CSSC[C@@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-ABWFHAGQDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728093 "Beilstein Registry Number"
xref: ChemIDplus:349-46-2 "CAS Registry Number"
is_a: CHEBI:17376
relationship: is_enantiomer_of CHEBI:16283

[Term]
id: CHEBI:50049
name: D-cystyl group
synonym: "D-cystyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,2'S)-3,3'-disulfanediylbis(2-aminopropanoyl)" EXACT [IUPAC:]
synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23514
relationship: is_enantiomer_of CHEBI:50057
relationship: is_substituent_group_from CHEBI:35494

[Term]
id: CHEBI:50065
name: D-cystine residue
synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50051
relationship: is_enantiomer_of CHEBI:50058
relationship: is_substituent_group_from CHEBI:35494

[Term]
id: CHEBI:50050
name: cystinyl group
synonym: "2-amino-3-[(2-amino-2-carboxyethyl)dithio]propanoyl" EXACT [ChEBI:]
synonym: "2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11N2O3S2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17376
is_a: CHEBI:22487

[Term]
id: CHEBI:50051
name: cystine residue
synonym: "C6H8N2O2S2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17376
is_a: CHEBI:33708

[Term]
id: CHEBI:23514
name: cystyl group
synonym: "cystyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-disulfanediylbis(2-aminopropanoyl)" EXACT [IUPAC:]
synonym: "C6H10N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855
relationship: is_substituent_group_from CHEBI:17376

[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:21270
name: L-cysteine sulfenic acid
is_a: CHEBI:23509

[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:7081
alt_id: CHEBI:21463
alt_id: CHEBI:21462
alt_id: CHEBI:12439
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" EXACT [KEGG COMPOUND:]
synonym: "D-Pantothenoyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "N-[(R)-pantothenoyl]-L-cysteine" EXACT [UniProt:]
synonym: "C12H22N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSYCTARXWYLMOF-WMQVIUIKDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04079 "KEGG COMPOUND"
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:10987
alt_id: CHEBI:12438
alt_id: CHEBI:328
alt_id: CHEBI:21461
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" EXACT [KEGG COMPOUND:]
synonym: "(R)-4'-Phosphopantothenoyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "N-((R)-4'-phosphopantothenoyl)-L-cysteine" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,18,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQYALQVLCNHCFT-MNAJIYEIDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04352 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:44976

relationship: has_functional_parent CHEBI:18416

[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
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
relationship: has_functional_parent CHEBI:16960

[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
alt_id: CHEBI:497731
def: "A cysteine derivative that has formula C5H9NO4S." []
synonym: "L-3-((carboxymethyl)thio)alanine" EXACT [ChemIDplus:]
synonym: "carbocysteine" EXACT [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" EXACT [ChemIDplus:]
synonym: "(L)-2-Amino-3-(carboxymethylthio)propionic acid" EXACT [ChemIDplus:]
synonym: "S-(carboxymethyl)-(R)-cysteine" EXACT [ChemIDplus:]
synonym: "S-carboxymethyl-L-cysteine" EXACT [UniProt:]
synonym: "L-Carbocisteine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBFLZEXEOZUWRN-IQTGVIGADU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1725012 "Beilstein Registry Number"
xref: Gmelin:1043764 "Gmelin Registry Number"
xref: ChemIDplus:638-23-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03727 "KEGG COMPOUND"
xref: KEGG COMPOUND:638-23-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUVPKJYNTWYIZ-KUNVJUTLDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:8712840 "Beilstein Registry Number"
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
relationship: has_functional_parent CHEBI:48863

[Term]
id: CHEBI:22068
name: S-phycoerythrobilin-L-cysteine
is_a: CHEBI:23509
relationship: has_functional_parent CHEBI:36741

[Term]
id: CHEBI:22069
name: S-phytochromobilin-L-cysteine
is_a: CHEBI:23509
relationship: has_functional_parent CHEBI:26116

[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:5437
alt_id: CHEBI:24334
alt_id: CHEBI:14327
alt_id: CHEBI:532232
alt_id: CHEBI:42873
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 [MSDchem:]
synonym: "gamma-L-Glutamyl-L-cysteinyl-glycine" EXACT [KEGG COMPOUND:]
synonym: "Glutathione" EXACT [KEGG COMPOUND:]
synonym: "Reduced glutathione" EXACT [KEGG COMPOUND:]
synonym: "5-L-Glutamyl-L-cysteinylglycine" EXACT [KEGG COMPOUND:]
synonym: "N-(N-gamma-L-Glutamyl-L-cysteinyl)glycine" EXACT [KEGG COMPOUND:]
synonym: "GSH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13,15,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWSXRVCMGQZWBV-VSCBVDDUDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70-18-8 "CAS Registry Number"
xref: MSDchem:GSH "MSDchem"
xref: KEGG COMPOUND:C00051 "KEGG COMPOUND"
xref: KEGG COMPOUND:70-18-8 "CAS Registry Number"
is_a: CHEBI:23509
is_a: CHEBI:47923

relationship: has_role CHEBI:22586
relationship: has_role CHEBI:23357

[Term]
id: CHEBI:24337
name: glutathione derivative
relationship: has_functional_parent CHEBI:16856
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: "A glutathione derivative that has formula C13H21N3O8S." []
synonym: "S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-lactoylglutathione" EXACT [ChemIDplus:]
synonym: "(R)-S-Lactoylglutathione" EXACT [KEGG COMPOUND:]
synonym: "C13H21N3O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m0/s1/f/h15-16,19,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDYDCVUWILIYQF-FATDTQCVDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25138-66-3 "CAS Registry Number"
xref: Beilstein:1717478 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03451 "KEGG COMPOUND"
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:22032
name: S-acylglutathione
is_a: CHEBI:22229

[Term]
id: CHEBI:16225
name: S-formylglutathione
alt_id: CHEBI:22044
alt_id: CHEBI:8956
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" EXACT [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-formyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Formylglutathione" EXACT [KEGG COMPOUND:]
synonym: "S-formylglutathione" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,17,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHXAGOICBFGEBF-MHWWFCNGDS" EXACT InChIKey [ChEBI:]
xref: UM-BBD:50409-81-9 "CAS Registry Number"
xref: ChEBI:c0270 "UM-BBD compID"
xref: KEGG COMPOUND:C01031 "KEGG COMPOUND"
is_a: CHEBI:22032

[Term]
id: CHEBI:22070
name: S-pyruvylglutathione
is_a: CHEBI:22032

[Term]
id: CHEBI:15892
name: S-succinylglutathione
alt_id: CHEBI:22074
alt_id: CHEBI:8972
alt_id: CHEBI:12774
def: "A S-acylglutathione that has formula C14H21N3O9S." []
synonym: "L-g-glutamyl-S-(3-carboxypropanoyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Succinylglutathione" EXACT [KEGG COMPOUND:]
synonym: "S-succinylglutathione" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17,19,21,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEWPGJBJGGBRQM-HXRWLQFLDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2189884 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03174 "KEGG COMPOUND"
is_a: CHEBI:22032

[Term]
id: CHEBI:17586
name: CoA-glutathione
alt_id: CHEBI:3773
alt_id: CHEBI:13297
alt_id: CHEBI:20881
is_a: CHEBI:24337
is_a: CHEBI:15346

[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:14328
alt_id: CHEBI:14720
alt_id: CHEBI:42832
alt_id: CHEBI:7840
alt_id: CHEBI:24336
alt_id: CHEBI:416787
def: "An organic disulfide 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" EXACT [ChemIDplus:]
synonym: "OXIDIZED GLUTATHIONE DISULFIDE" EXACT [MSDchem:]
synonym: "Oxiglutatione" EXACT [KEGG COMPOUND:]
synonym: "Oxidized glutathione" EXACT [KEGG COMPOUND:]
synonym: "GSSG" EXACT [KEGG COMPOUND:]
synonym: "Glutathione disulfide" EXACT [KEGG COMPOUND:]
synonym: "oxidised glutathione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-26,29,31,35,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPZRWBKMTBYPTK-WXBYEKLMDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27025-41-8 "CAS Registry Number"
xref: MSDchem:GDS "MSDchem"
xref: KEGG COMPOUND:27025-41-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00127 "KEGG COMPOUND"
is_a: CHEBI:35489

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:5438
alt_id: CHEBI:14329
def: "A glutathione derivative that has formula C17H34N6O5S." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-23,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEDQLXHBVHSKNV-SBUXRWBSDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6540906 "Beilstein Registry Number"
xref: ChemIDplus:33932-35-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05730 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16610

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:13430
alt_id: CHEBI:8745
alt_id: CHEBI:22005
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14-15,18,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUZCUSQQEJSIHR-JLNQQUBJDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28747-20-8 "CAS Registry Number"
xref: KEGG COMPOUND:28747-20-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14875 "KEGG COMPOUND"
is_a: CHEBI:24337
relationship: has_functional_parent CHEBI:16856

[Term]
id: CHEBI:27704
name: S-hexylglutathione
alt_id: CHEBI:22051
alt_id: CHEBI:352241
alt_id: CHEBI:8960
alt_id: CHEBI:43014
def: "A glutathione derivative that has formula C16H29N3O6S." []
synonym: "Hexylglutathione" EXACT [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-hexyl-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Hexyl-glutathione" EXACT [KEGG COMPOUND:]
synonym: "S-Hexyl-L-glutathione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,21,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXJDWCWJDCOHDG-GPRFTWKHDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24425-56-7 "CAS Registry Number"
xref: Beilstein:5629635 "Beilstein Registry Number"
xref: PDB:1PN9 "PDB"
xref: KEGG COMPOUND:24425-56-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02886 "KEGG COMPOUND"
xref: MSDchem:GTX "MSDchem"
is_a: CHEBI:24337

[Term]
id: CHEBI:17842
name: trypanothione
alt_id: CHEBI:42644
alt_id: CHEBI:15034
alt_id: CHEBI:26528
alt_id: CHEBI:12620
alt_id: CHEBI:15272
alt_id: CHEBI:9764
alt_id: CHEBI:12621
alt_id: CHEBI:27160
def: "A glutathione derivative that has formula C27H49N9O10S2." []
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: "BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE" EXACT [MSDchem:]
synonym: "Trypanothion" EXACT [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" EXACT [IUPAC:]
synonym: "Reduced trypanothione" EXACT [KEGG COMPOUND:]
synonym: "N1,N8-Bis-(glutathionyl)spermidine" EXACT [KEGG COMPOUND:]
synonym: "Trypanothione" EXACT [KEGG COMPOUND:]
synonym: "N1,N8-Bis-(gamma-L-glutamyl-L-cysteinyl-glycyl)-spermidine" EXACT [KEGG COMPOUND:]
synonym: "TSH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-36,43,45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHDOXVGRXXAYEB-LPGGKDDXDI" EXACT InChIKey [ChEBI:]
xref: MSDchem:GCG "MSDchem"
xref: Beilstein:6559471 "Beilstein Registry Number"
xref: KEGG COMPOUND:96304-42-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02090 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16610
is_a: CHEBI:24337


[Term]
id: CHEBI:35490
name: trypanothione disulfide
alt_id: CHEBI:15273
alt_id: CHEBI:8800
alt_id: CHEBI:46005
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" EXACT [ChEBI:]
synonym: "trypanothione disulfide" EXACT [UniProt:]
synonym: "Trypanothione disulfide" EXACT [KEGG COMPOUND:]
synonym: "Oxidized trypanothione" EXACT [KEGG COMPOUND:]
synonym: "TSST" EXACT [KEGG COMPOUND:]
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-36,43,45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZMSXDHGHZKXJD-LPGGKDDXDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:96304-42-6 "CAS Registry Number"
xref: Beilstein:3645155 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03170 "KEGG COMPOUND"
xref: MSDchem:TS2 "MSDchem"
is_a: CHEBI:35489
relationship: is_conjugate_base_of CHEBI:58661
relationship: has_functional_parent CHEBI:17842

[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" EXACT [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-(5-hydroxy-2-pentyltetrahydrofuran-3-yl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "GS-HNE" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,24,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICRIFHIWWXQBPY-OPONLQJRDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:9302833 "Beilstein Registry Number"
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:40619
alt_id: CHEBI:34963
def: "A glutathione derivative that has formula C11H19N3O7S." []
synonym: "S-hydroxymethylglutathione" RELATED [ChemIDplus:]
synonym: "2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID" EXACT [MSDchem:]
synonym: "L-gamma-glutamyl-S-(hydroxymethyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(Hydroxymethyl)glutathione" EXACT [KEGG COMPOUND:]
synonym: "S-(hydroxymethyl)glutathione" EXACT [UniProt:]
synonym: "C11H19N3O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,17,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIUSLWSYOYFRFR-MHWWFCNGDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32260-87-0 "CAS Registry Number"
xref: MSDchem:AHE "MSDchem"
xref: KEGG COMPOUND:32260-87-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14180 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "GSAO" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-23,26,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADJQAKCDADMLPP-FVTNVQDIDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24337
relationship: has_functional_parent CHEBI:50022

[Term]
id: CHEBI:50091
name: S-nitrosoglutathione
alt_id: CHEBI:202913
def: "A glutathione derivative that has formula C10H16N4O7S." []
synonym: "GSNO" EXACT [ChemIDplus:]
synonym: "nitrosoglutathione" EXACT [ChemIDplus:]
synonym: "glutathione thionitrite" EXACT [ChemIDplus:]
synonym: "SNOG" EXACT [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-nitroso-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(N-L-gamma-glutamyl-S-nitroso-L-cysteinyl)glycine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13,16,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYHSBSXUHZOYLX-MSUGUKDWDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3566211 "Beilstein Registry Number"
xref: ChemIDplus:57564-91-7 "CAS Registry Number"
is_a: CHEBI:24337

[Term]
id: CHEBI:32639
name: acetaminophen glutathione conjugate
def: "A glutathione derivative that has formula C18H24N4O8S." []
synonym: "Acetaminophen glutathion" EXACT [ChemIDplus:]
synonym: "AA-Glutathion" EXACT [ChemIDplus:]
synonym: "L-gamma-glutamyl-S-(5-acetamido-2-hydroxyphenyl)-L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutathione-S-acetaminophen conjugate" EXACT [ChemIDplus:]
synonym: "3-(Glutathion-S-yl)acetaminophen" EXACT [ChemIDplus:]
synonym: "AA-Gsh" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-22,26,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFNAXGMNFCUWCI-XVXCXMAVDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24337
relationship: has_functional_parent CHEBI:46195

[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" EXACT [ChEBI:]
synonym: "DNP-S-glutathione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,23,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXEUKVKGTKDDIQ-ZMIYAPQADI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2420897 "PubMed citation"
xref: KEGG COMPOUND:26289-39-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11175 "KEGG COMPOUND"
xref: Beilstein:2033318 "Beilstein Registry Number"
is_a: CHEBI:50860
relationship: has_functional_parent CHEBI:16856
is_a: CHEBI:24337

[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" EXACT [ChEBI:]
synonym: "C10H17N3O6S2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CSS)C(=O)NCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13,15,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBOLVLBSUGJHGB-VSCBVDDUDT" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C17267 "KEGG COMPOUND"
is_a: CHEBI:47923
is_a: CHEBI:23509
relationship: has_functional_parent CHEBI:16856


[Term]
id: CHEBI:22025
name: S-2-chloroethylcysteine
relationship: has_role CHEBI:25435
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:483924
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
alt_id: CHEBI:44559
is_a: CHEBI:48881
is_a: CHEBI:46940
is_a: CHEBI:24922
is_a: CHEBI:23509

[Term]
id: CHEBI:377419
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
alt_id: CHEBI:43512
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" EXACT [KEGG COMPOUND:]
synonym: "20-Hydroxy-leukotriene E4" EXACT [KEGG COMPOUND:]
synonym: "20-OH-LTE4" EXACT [KEGG COMPOUND:]
synonym: "20-hydroxy-leukotriene E4" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJRMBXPQAMDCMG-SBEXMQLIDC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03020025 "LIPID MAPS instance"
xref: KEGG COMPOUND:111844-33-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03577 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15650
relationship: is_conjugate_acid_of CHEBI:58584
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
relationship: is_substituent_group_from CHEBI:15356

[Term]
id: CHEBI:32447
name: L-cysteinyl group
synonym: "(2R)-2-amino-3-sulfanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cys-" EXACT [JCBN:]
synonym: "L-cysteinyl" RELATED [JCBN:]
synonym: "C3H6NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23511
relationship: is_enantiomer_of CHEBI:32452
relationship: is_substituent_group_from CHEBI:17561
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-" EXACT [JCBN:]
synonym: "C3H6NOS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23511
relationship: is_enantiomer_of CHEBI:32447
relationship: is_substituent_group_from CHEBI:16375

[Term]
id: CHEBI:32459
name: cysteino group
synonym: "(1-carboxy-2-mercaptoethyl)amino" EXACT [ChEBI:]
synonym: "cysteino" EXACT [JCBN:]
synonym: "(1-carboxy-2-sulfanylethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15356
is_a: CHEBI:24433

[Term]
id: CHEBI:32453
name: D-cysteino group
synonym: "[(1S)-1-carboxy-2-mercaptoethyl]amino" EXACT [ChEBI:]
synonym: "D-cysteino" EXACT [JCBN:]
synonym: "[(1S)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Cys" EXACT [JCBN:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32459
relationship: is_enantiomer_of CHEBI:32448

[Term]
id: CHEBI:32448
name: L-cysteino group
synonym: "-Cys" EXACT [JCBN:]
synonym: "L-cysteino" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-2-mercaptoethyl]amino" EXACT [ChEBI:]
synonym: "[(1R)-1-carboxy-2-sulfanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17561
is_a: CHEBI:32459
relationship: is_enantiomer_of CHEBI:32453
is_a: CHEBI:33717

[Term]
id: CHEBI:32460
name: cysteine residue
synonym: "cysteinyl" RELATED [ChEBI:]
synonym: "cysteine acid residue" EXACT [JCBN:]
synonym: "cysteine residue" EXACT [JCBN:]
synonym: "C3H5NOS" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15356
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" EXACT [JCBN:]
synonym: "DCys" EXACT [JCBN:]
synonym: "D-cysteinyl" RELATED [ChEBI:]
synonym: "D-Cys" EXACT [JCBN:]
synonym: "-D-Cys-" EXACT [JCBN:]
synonym: "C3H5NOS" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16375
is_a: CHEBI:32460
relationship: is_conjugate_acid_of CHEBI:29963
relationship: is_enantiomer_of CHEBI:29950

[Term]
id: CHEBI:29950
name: L-cysteine residue
synonym: "-Cys-" EXACT [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" EXACT [JCBN:]
synonym: "C" RELATED [JCBN:]
synonym: "C3H5NOS" RELATED FORMULA [RESID:]
xref: RESID:AA0005 "RESID"
is_a: CHEBI:33700
relationship: is_substituent_group_from CHEBI:17561
relationship: is_enantiomer_of CHEBI:29951
is_a: CHEBI:32460
relationship: is_conjugate_acid_of CHEBI:29964

[Term]
id: CHEBI:21274
name: (L-cysteinato)bis(molybdopterin guanine dinucleotide)molybdenum
relationship: has_functional_parent CHEBI:29950

[Term]
id: CHEBI:21273
name: (L-cysteinato)(molybdopterin)molybdenum
is_a: CHEBI:21275
relationship: has_functional_parent CHEBI:29950

[Term]
id: CHEBI:49118
name: sulfite oxidase
is_a: CHEBI:49112
relationship: has_part CHEBI:21273

[Term]
id: CHEBI:23842
name: dipyrrolylmethanemethyl-L-cysteine
relationship: has_functional_parent CHEBI:29950
is_a: CHEBI:33710

[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" EXACT [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15356
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" EXACT [ChEBI:]
synonym: "D-cystein-S-yl" RELATED [JCBN:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32795
relationship: is_enantiomer_of CHEBI:32793
relationship: is_substituent_group_from CHEBI:16375

[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" EXACT [ChEBI:]
synonym: "C3H6NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32795
relationship: is_enantiomer_of CHEBI:32794
relationship: is_substituent_group_from CHEBI:17561

[Term]
id: CHEBI:16375
name: D-cysteine
alt_id: CHEBI:12919
alt_id: CHEBI:20921
alt_id: CHEBI:41887
alt_id: CHEBI:386857
alt_id: CHEBI:4111
def: "A cysteine that has formula C3H7NO2S." []
synonym: "(S)-2-amino-3-mercaptopropanoic acid" EXACT [ChEBI:]
synonym: "D-Zystein" EXACT [ChEBI:]
synonym: "D-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-sulfanylpropanoic acid" EXACT [IUPAC:]
synonym: "D-Cystein" EXACT [ChEBI:]
synonym: "(2S)-2-amino-3-mercaptopropanoic acid" EXACT [JCBN:]
synonym: "D-cysteine" EXACT [UniProt:]
synonym: "D-CYSTEINE" EXACT [MSDchem:]
synonym: "D-Amino-3-mercaptopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "D-Cysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-FIXCMCSDDK" EXACT InChIKey [ChEBI:]
xref: Gmelin:363236 "Gmelin Registry Number"
xref: Beilstein:1721407 "Beilstein Registry Number"
xref: ChemIDplus:921-01-7 "CAS Registry Number"
xref: MSDchem:DCY "MSDchem"
xref: KEGG COMPOUND:C00793 "KEGG COMPOUND"
xref: KEGG COMPOUND:921-01-7 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17561
relationship: is_conjugate_acid_of CHEBI:32449
relationship: is_conjugate_base_of CHEBI:32451
relationship: is_tautomer_of CHEBI:35236
is_a: CHEBI:15356
is_a: CHEBI:16733

[Term]
id: CHEBI:17561
name: L-cysteine
alt_id: CHEBI:41227
alt_id: CHEBI:41768
alt_id: CHEBI:166213
alt_id: CHEBI:6207
alt_id: CHEBI:21261
alt_id: CHEBI:13095
def: "A cysteine that has formula C3H7NO2S." []
synonym: "L-Cystein" EXACT [ChEBI:]
synonym: "(2R)-2-amino-3-mercaptopropanoic acid" EXACT [JCBN:]
synonym: "(R)-2-amino-3-mercaptopropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-Zystein" EXACT [ChEBI:]
synonym: "(2R)-2-amino-3-sulfanylpropanoic acid" EXACT [IUPAC:]
synonym: "FREE CYSTEINE" EXACT [MSDchem:]
synonym: "L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYSTEINE" EXACT [MSDchem:]
synonym: "L-Cysteine" EXACT [KEGG COMPOUND:]
synonym: "L-2-Amino-3-mercaptopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "C" RELATED [ChEBI:]
synonym: "Cys" RELATED [ChEBI:]
synonym: "C3H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-SNQCPAJUDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52-90-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:52-90-4 "CAS Registry Number"
xref: Beilstein:1721408 "Beilstein Registry Number"
xref: Gmelin:49991 "Gmelin Registry Number"
xref: MSDchem:CYS_LFOH "MSDchem"
xref: KEGG COMPOUND:52-90-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00097 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16375
relationship: is_conjugate_acid_of CHEBI:32442
relationship: is_conjugate_base_of CHEBI:32445
relationship: is_tautomer_of CHEBI:35235
is_a: CHEBI:15356
is_a: CHEBI:15705

[Term]
id: CHEBI:39390
name: felinine
synonym: "S-(4-hydroxy-2-methylbutan-2-yl)-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine" EXACT [ChemIDplus:]
synonym: "C8H17NO3S" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(CCO)SC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFERABFGYYJODC-LBISWHJPDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:471-09-0 "CAS Registry Number"
xref: Beilstein:2250979 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17561
relationship: has_role CHEBI:26013

[Term]
id: CHEBI:46650
name: S-(1,2-dichlorovinyl)-L-cysteine
synonym: "S-(1,2-dichlorovinyl)-L-cysteine" EXACT [ChemIDplus:]
synonym: "3-((1,2-dichlorovinyl)thio)-L-alanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/t3-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJIHCWJOTSJIPQ-PJVXUWSXDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:6582125 "Beilstein Registry Number"
xref: ChemIDplus:627-72-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17561

[Term]
id: CHEBI:46651
name: S-(trans-1,2-dichlorovinyl)-L-cysteine
def: "A S-(1,2-dichlorovinyl)-L-cysteine that has formula C5H7Cl2NO2S." []
synonym: "S-[(E)-1,2-dichlorovinyl]-L-cysteine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1-/t3-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJIHCWJOTSJIPQ-YTPLCFFUDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1708593 "Beilstein Registry Number"
is_a: CHEBI:46650

[Term]
id: CHEBI:46654
name: S-(cis-1,2-dichlorovinyl)-L-cysteine
def: "A S-(1,2-dichlorovinyl)-L-cysteine that has formula C5H7Cl2NO2S." []
synonym: "S-[(Z)-1,2-dichlorovinyl]-L-cysteine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7Cl2NO2S/c6-1-4(7)11-2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1+/t3-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJIHCWJOTSJIPQ-YJSLGPTFDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8544600 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "S-substituted L-cysteine" EXACT [UniProt:]
synonym: "S-Substituted L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS[*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05726 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17561
is_a: CHEBI:26834
relationship: is_tautomer_of CHEBI:58717

[Term]
id: CHEBI:16345
name: 3-sulfino-L-alanine
alt_id: CHEBI:8973
alt_id: CHEBI:21271
alt_id: CHEBI:11889
alt_id: CHEBI:1664
alt_id: CHEBI:41618
alt_id: CHEBI:11888
def: "An organosulfinic acid that has formula C3H7NO4S." []
synonym: "3-sulfino-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-sulfinopropanoic acid" EXACT [IUPAC:]
synonym: "3-Sulfino-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "3-Sulfinoalanine" EXACT [KEGG COMPOUND:]
synonym: "3-Sulphino-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "L-Cysteinesulfinic acid" EXACT [KEGG COMPOUND:]
synonym: "3-SULFINOALANINE" EXACT [MSDchem:]
synonym: "C3H7NO4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADVPTQAUNPRNPO-UDYUCESTDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1115-65-7 "CAS Registry Number"
xref: KEGG COMPOUND:1115-65-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00606 "KEGG COMPOUND"
xref: MSDchem:CSD "MSDchem"
is_a: CHEBI:37783
is_a: CHEBI:47910

[Term]
id: CHEBI:22066
name: S-phospho-L-cysteine
is_a: CHEBI:26051
is_a: CHEBI:37512
is_a: CHEBI:47910

[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:21269
alt_id: CHEBI:41718
alt_id: CHEBI:9551
alt_id: CHEBI:41711
def: "A S-substituted L-cysteine that has formula C3H7NO2S2." []
synonym: "S-sulfanylcysteine" EXACT [RESID:]
synonym: "(R)-2-amino-3-disulfanylpropanoic acid" EXACT [RESID:]
synonym: "thiocysteine" EXACT [UniProt:]
synonym: "3-(thiosulfeno)-alanine" EXACT [RESID:]
synonym: "cysteine persulfide" EXACT [ChEBI:]
synonym: "2-amino-3-hydropersulfidopropanoic acid" EXACT [RESID:]
synonym: "3-disulfanyl-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-hydrodisulfidopropanoic acid" EXACT [RESID:]
synonym: "2-amino-3-disulfanylpropanoic acid" EXACT [RESID:]
synonym: "2-amino-3-persulfhydrylpropanoic acid" EXACT [RESID:]
synonym: "thiocysteine" EXACT [RESID:]
synonym: "Thiocysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CSS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBKONSCREBSMCS-SNQCPAJUDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5652-32-4 "CAS Registry Number"
xref: RESID:AA0269 "RESID"
xref: KEGG COMPOUND:5652-32-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01962 "KEGG COMPOUND"
is_a: CHEBI:47910
relationship: is_tautomer_of CHEBI:58591

[Term]
id: CHEBI:27891
name: S-sulfo-L-cysteine
alt_id: CHEBI:8974
alt_id: CHEBI:22075
is_a: CHEBI:37996
is_a: CHEBI:47910

[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" EXACT [ChEBI:]
synonym: "S-alkyl-L-cysteine" EXACT [UniProt:]
synonym: "S-Alkyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H6NO2SR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02749 "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" EXACT [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:]
xref: KEGG COMPOUND:C03726 "KEGG COMPOUND"
is_a: CHEBI:22063
relationship: has_functional_parent CHEBI:47915

[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:45655
alt_id: CHEBI:22056
is_a: CHEBI:47915

[Term]
id: CHEBI:198257
name: S-benzyl-L-cysteine
alt_id: CHEBI:41085
is_a: CHEBI:47913

[Term]
id: CHEBI:47914
name: S-prenyl-L-cysteine
alt_id: CHEBI:8396
alt_id: CHEBI:13675
alt_id: CHEBI:26251
is_a: CHEBI:47913

[Term]
id: CHEBI:13796
name: S-polyprenyl-L-cysteine
is_a: CHEBI:47913

[Term]
id: CHEBI:22043
name: S-farnesyl-L-cysteine
is_a: CHEBI:13796

[Term]
id: CHEBI:22024
name: S-12-hydroxyfarnesyl-L-cysteine
relationship: has_functional_parent CHEBI:22043

[Term]
id: CHEBI:52722
name: lactacystin
alt_id: CHEBI:468041
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAQAKHDKYAWHCG-QDTLSDKRDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:133343-34-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMXHEXRPYSXLRN-PAHIGXAJDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:8492768 "Beilstein Registry Number"
is_a: CHEBI:49043
relationship: has_functional_parent CHEBI:52722
relationship: has_role CHEBI:52726
is_a: CHEBI:24995

[Term]
id: CHEBI:16811
name: methionine
alt_id: CHEBI:14590
alt_id: CHEBI:25229
alt_id: CHEBI:6829
alt_id: CHEBI:104002
def: "A sulfur-containing amino acid that has formula C5H11NO2S." []
synonym: "Methionin" EXACT [ChEBI:]
synonym: "methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hmet" EXACT [IUPAC:]
synonym: "alpha-amino-gamma-methylmercaptobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "metionina" EXACT [ChEBI:]
synonym: "methionine" EXACT [ChEBI:]
synonym: "2-amino-4-(methylthio)butanoic acid" EXACT [JCBN:]
synonym: "2-amino-4-(methylsulfanyl)butanoic acid" EXACT [IUPAC:]
synonym: "methionine" EXACT [UniProt:]
synonym: "2-Amino-4-(methylthio)butyric acid" EXACT [KEGG COMPOUND:]
synonym: "Methionine" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-QDQILVOLCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:3117 "Gmelin Registry Number"
xref: Beilstein:636185 "Beilstein Registry Number"
xref: ChemIDplus:59-51-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:59-51-8 "CAS Registry Number"
xref: ChEBI:c0094 "UM-BBD compID"
xref: KEGG COMPOUND:C01733 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:32644
relationship: is_conjugate_base_of CHEBI:32646
relationship: has_part CHEBI:50332
is_a: CHEBI:26834

[Term]
id: CHEBI:25231
name: methionino group
synonym: "[1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "methionino" EXACT [JCBN:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:16811

[Term]
id: CHEBI:32641
name: D-methionino group
synonym: "D-methionino" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Met" EXACT [JCBN:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25231
relationship: is_substituent_group_from CHEBI:16867
relationship: is_enantiomer_of CHEBI:49037

[Term]
id: CHEBI:49037
name: L-methionino group
alt_id: CHEBI:32634
alt_id: CHEBI:43867
synonym: "L-methionino" EXACT [JCBN:]
synonym: "[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Met" EXACT [JCBN:]
synonym: "L-Methionine" RELATED [MSDchem:]
synonym: "C5H10NO2S" RELATED FORMULA [ChEBI:]
xref: MSDchem:MET_LEO2 "MSDchem"
is_a: CHEBI:33717
is_a: CHEBI:25231
relationship: is_enantiomer_of CHEBI:32641
relationship: is_substituent_group_from CHEBI:16643

[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
relationship: is_substituent_group_from CHEBI:16811

[Term]
id: CHEBI:49038
name: L-methionyl group
alt_id: CHEBI:43976
alt_id: CHEBI:32633
synonym: "L-Methionine" RELATED [MSDchem:]
synonym: "Met-" EXACT [JCBN:]
synonym: "L-methionyl" RELATED [JCBN:]
synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NOS" RELATED FORMULA [ChEBI:]
xref: MSDchem:MET_LSN3 "MSDchem"
is_a: CHEBI:37902
relationship: is_enantiomer_of CHEBI:32640
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16643

[Term]
id: CHEBI:49298
name: N-formyl-L-methionyl group
alt_id: CHEBI:42505
alt_id: CHEBI:33718
synonym: "N-FORMYLMETHIONINE" EXACT [MSDchem:]
synonym: "fMet-" EXACT [JCBN:]
synonym: "N-formyl-L-methionyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "formylmethionyl" EXACT [JCBN:]
synonym: "fMet" EXACT [JCBN:]
synonym: "N-formyl-L-methionine" RELATED [RESID:]
synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoyl" EXACT [ChEBI:]
synonym: "C6H10NO2S" RELATED FORMULA [ChEBI:]
xref: MSDchem:FME "MSDchem"
xref: RESID:AA0021 "RESID"
relationship: is_substituent_group_from CHEBI:16552
is_a: CHEBI:33716
relationship: has_functional_parent CHEBI:49038

[Term]
id: CHEBI:32640
name: D-methionyl group
synonym: "D-Met-" EXACT [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
relationship: is_enantiomer_of CHEBI:49038
relationship: is_substituent_group_from CHEBI:16867

[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
relationship: is_substituent_group_from CHEBI:16811

[Term]
id: CHEBI:29984
name: D-methionine residue
synonym: "D-Met" EXACT [JCBN:]
synonym: "D-methionyl" RELATED [ChEBI:]
synonym: "-D-Met-" EXACT [JCBN:]
synonym: "DMet" EXACT [JCBN:]
synonym: "D-methionine residue" EXACT [JCBN:]
synonym: "C5H9NOS" RELATED FORMULA [RESID:]
xref: RESID:AA0193 "RESID"
is_a: CHEBI:32648
relationship: is_enantiomer_of CHEBI:16044
relationship: is_substituent_group_from CHEBI:16867

[Term]
id: CHEBI:16044
name: L-methionine residue
alt_id: CHEBI:29983
alt_id: CHEBI:14937
alt_id: CHEBI:8535
alt_id: CHEBI:43924
synonym: "L-methionyl" RELATED [ChEBI:]
synonym: "-Met-" EXACT [JCBN:]
synonym: "M" RELATED [JCBN:]
synonym: "Met" RELATED [JCBN:]
synonym: "L-methionine" RELATED [RESID:]
synonym: "L-methionine residue" EXACT [JCBN:]
synonym: "L-methionine residue" EXACT [UniProt:]
synonym: "Protein L-methionine" EXACT [KEGG COMPOUND:]
synonym: "C5H9NOS" RELATED FORMULA [RESID:]
xref: RESID:AA0013 "RESID"
xref: KEGG COMPOUND:C03023 "KEGG COMPOUND"
xref: MSDchem:MET_LL "MSDchem"
relationship: is_conjugate_base_of CHEBI:57616
is_a: CHEBI:33700
is_a: CHEBI:32648
relationship: is_enantiomer_of CHEBI:29984
relationship: is_substituent_group_from CHEBI:16643

[Term]
id: CHEBI:16867
name: D-methionine
alt_id: CHEBI:4215
alt_id: CHEBI:21065
alt_id: CHEBI:44071
alt_id: CHEBI:13005
def: "A methionine that has formula C5H11NO2S." []
synonym: "D-Methionin" EXACT [ChEBI:]
synonym: "D-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-(methylsulfanyl)butanoic acid" EXACT [IUPAC:]
synonym: "(R)-methionine" EXACT [ChemIDplus:]
synonym: "(R)-2-amino-4-(methylthio)butanoic acid" EXACT [JCBN:]
synonym: "D-Methionine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Amino-4-(methylthio)butyric acid" EXACT [KEGG COMPOUND:]
synonym: "D-METHIONINE" EXACT [MSDchem:]
synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCC[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-HWFVJUDGDJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:348-67-4 "CAS Registry Number"
xref: ChemIDplus:348-67-4 "CAS Registry Number"
xref: Gmelin:26934 "Gmelin Registry Number"
xref: Beilstein:1722293 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00855 "KEGG COMPOUND"
xref: KEGG COMPOUND:348-67-4 "CAS Registry Number"
xref: MSDchem:MED "MSDchem"
relationship: is_enantiomer_of CHEBI:16643
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:163949
alt_id: CHEBI:13141
def: "A methionine that has formula C5H11NO2S." []
synonym: "(S)-2-amino-4-(methylthio)butanoic acid" EXACT [ChemIDplus:]
synonym: "L-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-methionine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-methionine" EXACT [ChEBI:]
synonym: "(S)-2-amino-4-(methylthio)butyric acid" EXACT [ChemIDplus:]
synonym: "L-Methionin" EXACT [ChEBI:]
synonym: "(2S)-2-amino-4-(methylsulfanyl)butanoic acid" EXACT [IUPAC:]
synonym: "L-alpha-amino-gamma-methylmercaptobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-Methionine" EXACT [KEGG COMPOUND:]
synonym: "Met" RELATED [ChEBI:]
synonym: "M" RELATED [ChEBI:]
synonym: "METHIONINE" EXACT [MSDchem:]
synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEARJCKVFRZRR-XWEZEGGSDQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:63-68-3 "CAS Registry Number"
xref: Gmelin:26935 "Gmelin Registry Number"
xref: ChemIDplus:63-68-3 "CAS Registry Number"
xref: KEGG COMPOUND:63-68-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00073 "KEGG COMPOUND"
xref: MSDchem:MET_LFOH "MSDchem"
relationship: is_enantiomer_of CHEBI:16867
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:230720
alt_id: CHEBI:14408
alt_id: CHEBI:5751
def: "A sulfur-containing amino acid that has formula C4H9NO2S." []
synonym: "2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hcy" EXACT [IUPAC:]
synonym: "Homocysteine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-mercaptobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFFHZYDWPBMWHY-BRMMOCHJCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05330 "KEGG COMPOUND"
is_a: CHEBI:26834
is_a: CHEBI:33704

[Term]
id: CHEBI:45383
name: 5-(3-amino-3-carboxypropylsulfanylmethyl)-5-deoxy-beta-D-ribose
relationship: has_functional_parent CHEBI:17230
is_a: CHEBI:35258

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFSJZXMDTNDWIX-FZOZFQFYCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1760516 "Beilstein Registry Number"
is_a: CHEBI:26834
is_a: CHEBI:33704

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFSJZXMDTNDWIX-ZEYBBFMUDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2351860 "Beilstein Registry Number"
is_a: CHEBI:50707
relationship: is_enantiomer_of CHEBI:50709

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFSJZXMDTNDWIX-SCXRMYBXDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4658034 "Beilstein Registry Number"
is_a: CHEBI:50707
relationship: is_enantiomer_of CHEBI:50708

[Term]
id: CHEBI:50710
name: dihomomethionine
def: "A sulfur-containing amino acid that has formula C7H15NO2S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO2S/c1-11-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBWIRBFZWNIGJC-BGGKNDAXCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1764420 "Beilstein Registry Number"
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50758
name: N-hydroxydihomomethionine
def: "A N-hydroxy amino acid that has formula C7H15NO3S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCJWADAPVIQJLU-BGGKNDAXCN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50710
is_a: CHEBI:50760


[Term]
id: CHEBI:50767
name: N,N-dihydroxydihomomethionine
def: "A N,N-dihydroxy amino acid that has formula C7H15NO4S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUWOJKUKIVDGKY-BGGKNDAXCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50766
relationship: has_functional_parent CHEBI:50710


[Term]
id: CHEBI:50711
name: trihomomethionine
def: "A sulfur-containing amino acid that has formula C8H17NO2S." []
synonym: "2-amino-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NO2S/c1-12-6-4-2-3-5-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKDJCWUSWYBRDM-KZFATGLACA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50761
name: N-hydroxytrihomomethionine
def: "A N-hydroxy amino acid that has formula C8H17NO3S." []
synonym: "2-(hydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(NO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCEAPZJPOHTKKJ-KZFATGLACL" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50711
is_a: CHEBI:50760


[Term]
id: CHEBI:50768
name: N,N-dihydroxytrihomomethionine
def: "A N,N-dihydroxy amino acid that has formula C8H17NO4S." []
synonym: "2-(dihydroxyamino)-7-(methylsulfanyl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCC(N(O)O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBLLFERESQOVTJ-KZFATGLACQ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50711
is_a: CHEBI:50766


[Term]
id: CHEBI:50712
name: tetrahomomethionine
def: "A sulfur-containing amino acid that has formula C9H19NO2S." []
synonym: "2-amino-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H19NO2S/c1-13-7-5-3-2-4-6-8(10)9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBXNZQFZGOQQPE-WXRBYKJCCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50762
name: N-hydroxytetrahomomethionine
def: "A N-hydroxy amino acid that has formula C9H19NO3S." []
synonym: "2-(hydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(NO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGCGAIDHWUSRHO-WXRBYKJCCL" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50712
is_a: CHEBI:50760


[Term]
id: CHEBI:50769
name: N,N-dihydroxytetrahomomethionine
def: "A N,N-dihydroxy amino acid that has formula C9H19NO4S." []
synonym: "2-(dihydroxyamino)-8-(methylsulfanyl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCC(N(O)O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMIHHOYYQXWVEG-WXRBYKJCCC" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50712
is_a: CHEBI:50766


[Term]
id: CHEBI:50713
name: pentahomomethionine
def: "A sulfur-containing amino acid that has formula C10H21NO2S." []
synonym: "2-amino-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H21NO2S/c1-14-8-6-4-2-3-5-7-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYYOKOIBHIWNHE-XWKXFZRBCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50763
name: N-hydroxypentahomomethionine
def: "A N-hydroxy amino acid that has formula C10H21NO3S." []
synonym: "2-(hydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(NO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPWLWTOLQTUIJL-XWKXFZRBCH" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50713
is_a: CHEBI:50760


[Term]
id: CHEBI:50770
name: N,N-dihydroxypentahomomethionine
def: "A N,N-dihydroxy amino acid that has formula C10H21NO4S." []
synonym: "2-(dihydroxyamino)-9-(methylsulfanyl)nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H21NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCC(N(O)O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIBOHFDQFNREER-XWKXFZRBCS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50713
is_a: CHEBI:50766


[Term]
id: CHEBI:50714
name: hexahomomethionine
def: "A sulfur-containing amino acid that has formula C11H23NO2S." []
synonym: "2-amino-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H23NO2S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H23NO2S/c1-15-9-7-5-3-2-4-6-8-10(12)11(13)14/h10H,2-9,12H2,1H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVGBKWQWYRNGDG-NDKGDYFDCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33704
is_a: CHEBI:26834

[Term]
id: CHEBI:50764
name: N-hydroxyhexahomomethionine
def: "A N-hydroxy amino acid that has formula C11H23NO3S." []
synonym: "2-(hydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H23NO3S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(NO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUVSLMOWLXLZEG-NDKGDYFDCU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50714
is_a: CHEBI:50760


[Term]
id: CHEBI:50765
name: N,N-dihydroxyhexahomomethionine
def: "A N,N-dihydroxy amino acid that has formula C11H23NO4S." []
synonym: "2-(dihydroxyamino)-10-(methylsulfanyl)decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H23NO4S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCCCCCCC(N(O)O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNSLELPGRITQOV-NDKGDYFDCY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50714
is_a: CHEBI:50766


[Term]
id: CHEBI:30065
name: thioglycolic acid
alt_id: CHEBI:26967
alt_id: CHEBI:291582
alt_id: CHEBI:9554
def: "A sulfur-containing carboxylic acid that has formula C2H4O2S." []
synonym: "2-mercaptoacetic acid" EXACT [ChemIDplus:]
synonym: "alpha-mercaptoacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "sulfanylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "SULFANYLACETIC ACID" EXACT [MSDchem:]
synonym: "2-thioglycolic acid" EXACT [ChemIDplus:]
synonym: "Thioglykolsaeure" EXACT [ChEBI:]
synonym: "Mercaptoessigsaeure" EXACT [ChEBI:]
synonym: "Merkaptoessigsaeure" EXACT [ChEBI:]
synonym: "Mercaptoethanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Mercaptoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Thioglycolic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWERGRDVMFNCDR-TULZNQERCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:506166 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:68-11-1 "CAS Registry Number"
xref: Gmelin:101048 "Gmelin Registry Number"
xref: ChemIDplus:68-11-1 "CAS Registry Number"
xref: MSDchem:MCR "MSDchem"
xref: KEGG COMPOUND:C02086 "KEGG COMPOUND"
xref: KEGG COMPOUND:68-11-1 "CAS Registry Number"
is_a: CHEBI:33576
relationship: is_conjugate_acid_of CHEBI:30066

[Term]
id: CHEBI:47870
name: (methylthio)acetic acid
alt_id: CHEBI:18836
alt_id: CHEBI:8966
synonym: "2-methylthioacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(methylsulfanyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Methylthio)acetic acid" EXACT [KEGG COMPOUND:]
synonym: "S-Methylthioglycolate" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGTBAIVLETUVCG-JLSKMEETCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1740201 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2444-37-3 "CAS Registry Number"
xref: KEGG COMPOUND:2444-37-3 "CAS Registry Number"
xref: Gmelin:260045 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03173 "KEGG COMPOUND"
xref: ChemIDplus:2444-37-3 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:18071
relationship: has_functional_parent CHEBI:30065

[Term]
id: CHEBI:48619
name: thioglycolate ester
synonym: "thioglycolate esters" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:30065
is_a: CHEBI:33308

[Term]
id: CHEBI:528646
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
alt_id: CHEBI:42605
is_a: CHEBI:48618
is_a: CHEBI:48619
is_a: CHEBI:48620

[Term]
id: CHEBI:16494
name: lipoic acid
alt_id: CHEBI:25058
alt_id: CHEBI:146958
alt_id: CHEBI:6492
def: "A dithiolane that has formula C8H14O2S2." []
synonym: "Thioctansaeure" EXACT [ChEBI:]
synonym: "Biletan" EXACT [ChemIDplus:]
synonym: "Acetate-replacing factor" EXACT [ChemIDplus:]
synonym: "alpha-Liponsaeure" EXACT [ChemIDplus:]
synonym: "Thioctsaeure" EXACT [ChEBI:]
synonym: "alpha-lipoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-(1,2-dithiolan-3-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-lipoic acid" EXACT [ChEBI:]
synonym: "Lipoic acid" EXACT [KEGG COMPOUND:]
synonym: "Thioctic acid" RELATED [KEGG COMPOUND:]
synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:]
synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC1CCSS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-BGGKNDAXCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:122410 "Beilstein Registry Number"
xref: Beilstein:81853 "Beilstein Registry Number"
xref: ChemIDplus:62-46-4 "CAS Registry Number"
xref: Gmelin:720915 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:62-46-4 "CAS Registry Number"
xref: KEGG COMPOUND:62-46-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00725 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:30313
is_a: CHEBI:33576
relationship: has_functional_parent CHEBI:28837
relationship: has_parent_hydride CHEBI:38226
is_a: CHEBI:39192

[Term]
id: CHEBI:30314
name: (R)-lipoic acid
alt_id: CHEBI:324463
def: "A lipoic acid that has formula C8H14O2S2." []
synonym: "5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-alpha-Lipoic acid" EXACT [ChemIDplus:]
synonym: "Lipoic acid" RELATED [KEGG COMPOUND:]
synonym: "Thioctic acid d-form" EXACT [ChemIDplus:]
synonym: "Thioctic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-1,2-Dithiolane-3-pentanoic acid" EXACT [ChemIDplus:]
synonym: "alpha-Lipoic acid" RELATED [KEGG COMPOUND:]
synonym: "(R)-(+)-lipoic acid" EXACT [ChEBI:]
synonym: "1,2-Dithiolane-3R-pentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H14O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCC[C@@H]1CCSS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-QAEBLCPIDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1200-22-2 "CAS Registry Number"
xref: COMe:MOL000161 "COMe"
xref: Beilstein:81851 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00725 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01130001 "LIPID MAPS instance"
is_a: CHEBI:16494
relationship: is_enantiomer_of CHEBI:43796
relationship: has_role CHEBI:26348

[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
relationship: is_substituent_group_from CHEBI:30314
relationship: is_enantiomer_of CHEBI:38233

[Term]
id: CHEBI:43796
name: (S)-lipoic acid
alt_id: CHEBI:30315
alt_id: CHEBI:43790
def: "A lipoic acid that has formula C8H14O2S2." []
synonym: "thioctic acid l-form" EXACT [ChemIDplus:]
synonym: "(S)-1,2-dithiolane-3-pentanoic acid" EXACT [ChemIDplus:]
synonym: "5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-lipoic acid" EXACT [ChEBI:]
synonym: "LIPOIC ACID" EXACT [MSDchem:]
synonym: "C8H14O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC[C@H]1CCSS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGBQKNBQESQNJD-NQMKAUJADA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1077-27-6 "CAS Registry Number"
xref: Beilstein:81852 "Beilstein Registry Number"
xref: MSDchem:LPA "MSDchem"
is_a: CHEBI:16494
relationship: is_enantiomer_of CHEBI:30314

[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:]
relationship: is_substituent_group_from CHEBI:43796
is_a: CHEBI:25064
relationship: is_enantiomer_of CHEBI:38232

[Term]
id: CHEBI:25064
name: lipoyl group
synonym: "1,2-dithiolane-3-pentanoyl group" EXACT [ChEBI:]
synonym: "5-(1,2-dithiolan-3-yl)pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H13OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:16494

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H,19H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWEGOCJRZOKSOE-KOIUXMGGDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16238 "KEGG COMPOUND"
xref: Beilstein:72564 "Beilstein Registry Number"
is_a: CHEBI:37021
relationship: has_functional_parent CHEBI:16027
relationship: has_functional_parent CHEBI:16494


[Term]
id: CHEBI:18047
name: dihydrolipoic acid
alt_id: CHEBI:478903
alt_id: CHEBI:4569
alt_id: CHEBI:23752
def: "A sulfur-containing carboxylic acid that has formula C8H16O2S2." []
synonym: "6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydro-alpha-lipoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "6,8-dimercaptooctanoic acid" EXACT [ChemIDplus:]
synonym: "6,8-Dihydrothioctic acid" EXACT [ChemIDplus:]
synonym: "DHLA" EXACT [ChEBI:]
synonym: "Dihydrolipoic acid" EXACT [KEGG COMPOUND:]
synonym: "Dihydrothioctic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H16O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC(S)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-BGGKNDAXCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:462-20-4 "CAS Registry Number"
xref: Gmelin:675796 "Gmelin Registry Number"
xref: Beilstein:1763335 "Beilstein Registry Number"
xref: Beilstein:1722777 "Beilstein Registry Number"
xref: KEGG COMPOUND:462-20-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02147 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:462-20-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28837
is_a: CHEBI:33576
relationship: is_conjugate_acid_of CHEBI:30316

[Term]
id: CHEBI:45230
name: (R)-dihydrolipoic acid
alt_id: CHEBI:45226
alt_id: CHEBI:30317
def: "A dihydrolipoic acid that has formula C8H16O2S2." []
synonym: "DIHYDROLIPOIC ACID" EXACT [MSDchem:]
synonym: "(6R)-6,8-dimercaptooctanoic acid" EXACT [IUPAC:]
synonym: "(6R)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC[C@@H](S)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-QAEBLCPIDD" EXACT InChIKey [ChEBI:]
xref: MSDchem:RED "MSDchem"
relationship: is_enantiomer_of CHEBI:30318
is_a: CHEBI:18047

[Term]
id: CHEBI:30319
name: (R)-dihydrolipoyl group
synonym: "(6R)-6,8-dimercaptooctanoyl" EXACT [IUPAC:]
synonym: "dihydrolipoyl group" RELATED [IUBMB:]
synonym: "(R)-6,8-disulfanyloctanoyl" EXACT [IUBMB:]
synonym: "(6R)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50488
relationship: is_substituent_group_from CHEBI:45230
relationship: is_enantiomer_of CHEBI:50489

[Term]
id: CHEBI:30318
name: (S)-dihydrolipoic acid
def: "A dihydrolipoic acid that has formula C8H16O2S2." []
synonym: "(6S)-6,8-disulfanyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6S)-6,8-dimercaptooctanoic acid" EXACT [IUPAC:]
synonym: "C8H16O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCC[C@H](S)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZFHEQBZOYJLPK-NQMKAUJADA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:18047
relationship: is_enantiomer_of CHEBI:45230

[Term]
id: CHEBI:50489
name: (S)-dihydrolipoyl group
synonym: "(6S)-6,8-disulfanyloctanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6S)-6,8-dimercaptooctanoyl" EXACT [IUPAC:]
synonym: "C8H15OS2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30318
is_a: CHEBI:50488
relationship: is_enantiomer_of CHEBI:30319

[Term]
id: CHEBI:36223
name: thiomorpholinemonocarboxylic acid
synonym: "thiomorpholinemonocarboxylic acids" EXACT [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:1370
alt_id: CHEBI:11687
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" EXACT [KEGG COMPOUND:]
synonym: "3,4-dehydrothiomorpholine-3-carboxylate" RELATED [ChEBI:]
synonym: "3,4-dehydro-1,4-thiomorpholine-3-carboxylate" EXACT [ChEBI:]
synonym: "C5H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "C5H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=NCCSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRXJCQXGAHSUJC-QDQILVOLCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04445 "KEGG COMPOUND"
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 that has formula C5H9NO2S." []
synonym: "thiomorpholine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-thiomorpholinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "1,4-thiomorpholine-3-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Thiomorpholine 3-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CSCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-QDQILVOLCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:878753 "Beilstein Registry Number"
xref: ChemIDplus:20960-92-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03901 "KEGG COMPOUND"
xref: KEGG COMPOUND:20960-92-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-XWEZEGGSDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6695291 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOKIQGQOKXGHDV-HWFVJUDGDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:6998383 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATOPRCUIYMBWLH-QDQILVOLCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:971502 "Beilstein Registry Number"
is_a: CHEBI:36223

[Term]
id: CHEBI:38024
name: carboxyalkyl sulfate
synonym: "carboxyalkyl sulfates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/f/h4,6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-CVXXDPDJCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38024
relationship: has_functional_parent CHEBI:28358

[Term]
id: CHEBI:17943
name: (S)-2-O-sulfolactic acid
alt_id: CHEBI:11027
alt_id: CHEBI:386
alt_id: CHEBI:18729
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" EXACT [UniProt:]
synonym: "(S)-2-O-Sulfolactate" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-O-sulfolactate" EXACT [ChEBI:]
synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](OS(O)(=O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1/f/h4,6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-BSIRASQRDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02914 "KEGG COMPOUND"
is_a: CHEBI:48289
relationship: is_enantiomer_of CHEBI:48290

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m1/s1/f/h4,6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSRZVBCXQYEYKY-ALKUPWEMDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48289
relationship: is_enantiomer_of CHEBI:17943
relationship: is_conjugate_acid_of CHEBI:58737

[Term]
id: CHEBI:38031
name: carboxyalkanesulfonic acid
synonym: "carboxyalkanesulfonic acids" EXACT [ChEBI:]
is_a: CHEBI:33551
is_a: CHEBI:33576

[Term]
id: CHEBI:32896
name: (2R)-O-phospho-3-sulfolactic acid
alt_id: CHEBI:1265
alt_id: CHEBI:10859
def: "A carboxyalkanesulfonic acid that has formula C3H7O9PS." []
synonym: "(2R)-2-Phospho-3-sulfolactate" EXACT [KEGG COMPOUND:]
synonym: "(2R)-Phosphosulfolactate" EXACT [KEGG COMPOUND:]
synonym: "(2R)-O-phospho-3-sulfolactic acid" EXACT [UniProt:]
synonym: "(2R)-2-(phosphonooxy)-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7O9PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H](CS(O)(=O)=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h4,6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CABHHUMGNFUZCZ-RGSULCITDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11536 "KEGG COMPOUND"
is_a: CHEBI:36952
relationship: has_functional_parent CHEBI:28358
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-AOTPWWKUCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:6900115 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28358
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" EXACT [MSDchem:]
synonym: "(2R)-3-Sulfolactate" EXACT [KEGG COMPOUND:]
synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CS(O)(=O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-UDYUCESTDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5506152 "Beilstein Registry Number"
xref: MSDchem:3SL "MSDchem"
xref: KEGG COMPOUND:C11537 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58738
is_a: CHEBI:38023
relationship: is_enantiomer_of CHEBI:16712

[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: "(S)-3-sulfolactate" EXACT [UniProt:]
synonym: "(S)-3-Sulfolactate" EXACT [KEGG COMPOUND:]
synonym: "C3H6O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CS(O)(=O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQQGIWJSICOUON-RVONBLNBDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2441637 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11499 "KEGG COMPOUND"
is_a: CHEBI:38023
relationship: is_enantiomer_of CHEBI:48291

[Term]
id: CHEBI:27942
name: 3-sulfomuconic acid
alt_id: CHEBI:20202
alt_id: CHEBI:1668
relationship: has_functional_parent CHEBI:38407
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 that has formula C3H4O6S." []
synonym: "beta-sulfopyruvic acid" EXACT [ChemIDplus:]
synonym: "2-oxo-3-sulfopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxy-2-oxoethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "3-sulfopyruvic acid" EXACT [UniProt:]
synonym: "3-Sulfopyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Sulfopyruvate" EXACT [KEGG COMPOUND:]
synonym: "SULFOPYRUVATE" EXACT [MSDchem:]
synonym: "C3H4O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUTHMSUEBYPMKJ-AOTPWWKUCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1775450 "Beilstein Registry Number"
xref: ChemIDplus:98022-26-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05528 "KEGG COMPOUND"
xref: MSDchem:SPV "MSDchem"
relationship: has_functional_parent CHEBI:32816
is_a: CHEBI:38031


[Term]
id: CHEBI:50519
name: sulfoacetic acid
alt_id: CHEBI:34987
alt_id: CHEBI:49876
def: "A carboxyalkanesulfonic acid that has formula C2H4O5S." []
synonym: "sulfoethanoic acid" EXACT [ChemIDplus:]
synonym: "2-sulfoacetic acid" EXACT [ChemIDplus:]
synonym: "sulphoacetic acid" EXACT [ChemIDplus:]
synonym: "sulfoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfoacetate" EXACT [KEGG COMPOUND:]
synonym: "Sulfoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/f/h3,5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGGIJOLULBJGTQ-URFANOEDCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1764390 "Beilstein Registry Number"
xref: Gmelin:82570 "Gmelin Registry Number"
xref: ChemIDplus:123-43-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14179 "KEGG COMPOUND"
xref: KEGG COMPOUND:123-43-3 "CAS Registry Number"
xref: MSDchem:SAT "MSDchem"
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:38031

[Term]
id: CHEBI:21260
name: cysteic acid
synonym: "NC(CS(O)(=O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVOYSCVBGLVSOL-AOTPWWKUCU" EXACT 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:44708
alt_id: CHEBI:6206
alt_id: CHEBI:13094
def: "A cysteic acid that has formula C3H7NO5S." []
synonym: "L-cysteic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-sulfopropanoic acid" EXACT [IUPAC:]
synonym: "3-sulfo-L-alanine" EXACT [MSDchem:]
synonym: "CYSTEINESULFONIC ACID" EXACT [MSDchem:]
synonym: "L-Cysteate" EXACT [KEGG COMPOUND:]
synonym: "3-Sulfoalanine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-sulfopropionic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVOYSCVBGLVSOL-UDYUCESTDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725492 "Beilstein Registry Number"
xref: ChemIDplus:498-40-8 "CAS Registry Number"
xref: MSDchem:OCS_LFOH "MSDchem"
xref: KEGG COMPOUND:C00506 "KEGG COMPOUND"
is_a: CHEBI:21260
is_a: CHEBI:37793


[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" EXACT [ChemIDplus:]
synonym: "thiomorpholine-3,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CSCC(N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-PSPNOWEWCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91828-95-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-CFMALSDHDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:84627 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-QKWCYWLYDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36397
relationship: is_enantiomer_of CHEBI:36400

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHRLWUPLSHYLOK-ZNEITVLBDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4294091 "Beilstein Registry Number"
is_a: CHEBI:36397
relationship: is_enantiomer_of CHEBI:36399

[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" EXACT [KEGG COMPOUND:]
synonym: "C4H6O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CSSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYGMEFRECNWRJC-JSWHHWTPCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:112178 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01892 "KEGG COMPOUND"
xref: KEGG COMPOUND:2224-02-4 "CAS Registry Number"
xref: ChemIDplus:2224-02-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:30232-12-3 "CAS Registry Number"
is_a: CHEBI:33576
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:44111
name: 3-mercaptopropanoic acid
alt_id: CHEBI:355205
def: "A mercaptopropanoic acid that has formula C3H6O2S." []
synonym: "3-thiopropanoic acid" EXACT [ChemIDplus:]
synonym: "beta-mercaptopropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3MPA" EXACT [ChemIDplus:]
synonym: "3-thiolpropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-thiohydracrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "BETA-MERCAPTOPROPIONIC ACID" EXACT [MSDchem:]
synonym: "3-mercaptopropionic acid" EXACT [ChemIDplus:]
synonym: "3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-mercaptopropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-thiopropionic acid" EXACT [ChemIDplus:]
synonym: "beta-thiopropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-mercaptoethanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKIDEFUBRARXTE-JLSKMEETCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:773807 "Beilstein Registry Number"
xref: Gmelin:101294 "Gmelin Registry Number"
xref: MSDchem:MPT "MSDchem"
xref: NIST Chemistry WebBook:107-96-0 "CAS Registry Number"
xref: ChemIDplus:107-96-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2-thiolactic acid" EXACT [ChemIDplus:]
synonym: "alpha-mercaptopropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "thiolactic acid" EXACT [ChemIDplus:]
synonym: "2-mercaptopropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-mercaptopropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-mercaptopropanoic acid" EXACT [ChemIDplus:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "CC(S)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMNLUUOXGOOLSP-JLSKMEETCG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:79-42-5 "CAS Registry Number"
xref: Gmelin:278121 "Gmelin Registry Number"
xref: Beilstein:506218 "Beilstein Registry Number"
xref: ChemIDplus:79-42-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](S)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m0/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMNLUUOXGOOLSP-YIHAPABYDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720254 "Beilstein Registry Number"
is_a: CHEBI:47872
relationship: is_enantiomer_of CHEBI:47874

[Term]
id: CHEBI:47874
name: (R)-2-mercaptopropanoic acid
def: "A 2-mercaptopropanoic acid that has formula C3H6O2S." []
synonym: "(2R)-2-mercaptopropanoic acid" EXACT [ChEBI:]
synonym: "(2R)-2-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6O2S" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](S)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)/t2-/m1/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMNLUUOXGOOLSP-DUOZNTKNDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720255 "Beilstein Registry Number"
is_a: CHEBI:47872
relationship: is_enantiomer_of CHEBI:47873

[Term]
id: CHEBI:1665
name: 3-sulfinylpyruvic acid
def: "A pyruvic acid compound having a 3-sulfinyl substituent." []
synonym: "3-Sulfinylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "3-Sulfinopyruvate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXYLQEMXCAAMOL-AOTPWWKUCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05527 "KEGG COMPOUND"
is_a: CHEBI:33576
is_a: CHEBI:37783
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:32816

[Term]
id: CHEBI:33720
name: carbohydrate acid
synonym: "carbohydrate acids" EXACT [ChEBI:]
synonym: "carbohydrate acid" EXACT [ChEBI:]
is_a: CHEBI:23008
is_a: CHEBI:33575

[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" EXACT [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-Dioxo-D-gluconic acid" EXACT [ChemIDplus:]
synonym: "D-threo-2,5-Hexodiulosonic acid" EXACT [ChEBI:]
synonym: "2,5-Diketogluconic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(C(=O)CO)[C@]([H])(O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXMWXENJQAINCC-HPXCYCQKDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2595-33-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02780 "KEGG COMPOUND"
xref: KEGG COMPOUND:2595-33-7 "CAS Registry Number"
is_a: CHEBI:33507
relationship: has_functional_parent CHEBI:33198
relationship: is_conjugate_acid_of CHEBI:11449

[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" EXACT [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-Oxogluconic acid" EXACT [ChemIDplus:]
synonym: "2-Keto-D-gluconic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-RMJPZMECDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:669-90-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06473 "KEGG COMPOUND"
xref: KEGG COMPOUND:669-90-9 "CAS Registry Number"
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:11543
alt_id: CHEBI:1051
alt_id: CHEBI:19522
alt_id: CHEBI:12227
alt_id: CHEBI:11551
def: "A ketoaldonic acid phosphate that has formula C6H11O9P." []
synonym: "Kdpg intermediate" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-Keto-3-deoxy-6-phosphogluconate" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-6-phospho-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "6-Phospho-2-dehydro-3-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-D-gluconate 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "6-phospho-2-dehydro-3-deoxy-D-gluconate" EXACT [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-gluconate 6-phosphate" EXACT [ChEBI:]
synonym: "2-dehydro-3-deoxy-6-phospho-D-gluconate" EXACT [ChEBI:]
synonym: "2-keto-3-deoxy-6-phosphogluconate" EXACT [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVPRPPOVAXRCED-ZNODEVPJDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27244-54-8 "CAS Registry Number"
xref: KEGG COMPOUND:C04442 "KEGG COMPOUND"
is_a: CHEBI:24962
relationship: has_functional_parent CHEBI:27469


[Term]
id: CHEBI:27583
name: 2-dehydro-D-glucono-1,5-lactone
alt_id: CHEBI:19540
alt_id: CHEBI:1067
is_a: CHEBI:37427
relationship: has_functional_parent CHEBI:27469

[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" EXACT [KEGG COMPOUND:]
synonym: "6-O-phosphono-D-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-fructosonic acid" EXACT [ChEBI:]
synonym: "2-Dehydro-D-gluconate 6-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKUSPPOKDDRMIU-IKXHRJHZDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01218 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27469
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:16504
name: monodehydroascorbic acid
alt_id: CHEBI:25385
alt_id: CHEBI:14614
alt_id: CHEBI:6981
synonym: "[(2R)-2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl]oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monodehydroascorbate" EXACT [KEGG COMPOUND:]
synonym: "C6H7O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O]C1=C(O)C(=O)O[C@@H]1C(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHFJOBMTAJJOTB-JLAZNSOCBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01041 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:22652


[Term]
id: CHEBI:2869
name: ascorbic acid 2-sulfate
is_a: CHEBI:24589
relationship: has_functional_parent CHEBI:22652

[Term]
id: CHEBI:17242
name: dehydroascorbic acid
alt_id: CHEBI:4358
alt_id: CHEBI:14108
alt_id: CHEBI:387604
alt_id: CHEBI:23592
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" EXACT [KEGG COMPOUND:]
synonym: "dehydroascorbates" EXACT [ChEBI:]
synonym: "C6H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)C1OC(=O)C(=O)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBJKKFFYIZUCET-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00425 "KEGG COMPOUND"
xref: KEGG COMPOUND:490-83-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:22652
is_a: CHEBI:47016


[Term]
id: CHEBI:27956
name: L-dehydroascorbic acid
alt_id: CHEBI:21279
alt_id: CHEBI:6210
alt_id: CHEBI:21280
def: "A dehydroascorbic acid that has formula C6H6O6." []
synonym: "dehydroascorbic acid" RELATED [ChemIDplus:]
synonym: "oxidized vitamin C" EXACT [ChemIDplus:]
synonym: "DHAA" EXACT [ChemIDplus:]
synonym: "L-threo-2,3-hexodiulosonic acid, gamma-lactone" EXACT [ChemIDplus:]
synonym: "oxidized ascorbic acid" EXACT [ChemIDplus:]
synonym: "L-threo-hexo-2,3-diulosono-1,4-lactone" EXACT [ChemIDplus:]
synonym: "dehydro-L-ascorbic acid" EXACT [ChemIDplus:]
synonym: "(5R)-5-[(1S)-1,2-dihydroxyethyl]furan-2,3,4(5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Dehydroascorbate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBJKKFFYIZUCET-JLAZNSOCBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:490-83-5 "CAS Registry Number"
xref: Beilstein:84277 "Beilstein Registry Number"
xref: Gmelin:51038 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05422 "KEGG COMPOUND"
relationship: has_role CHEBI:23354
relationship: is_conjugate_acid_of CHEBI:58539
is_a: CHEBI:17242
relationship: has_functional_parent CHEBI:29073
relationship: has_role CHEBI:21241

[Term]
id: CHEBI:29073
name: L-ascorbic acid
alt_id: CHEBI:546354
alt_id: CHEBI:623844
alt_id: CHEBI:608018
alt_id: CHEBI:40892
alt_id: CHEBI:604390
alt_id: CHEBI:545311
alt_id: CHEBI:561656
alt_id: CHEBI:597355
alt_id: CHEBI:597485
alt_id: CHEBI:579922
alt_id: CHEBI:595678
alt_id: CHEBI:576492
alt_id: CHEBI:613076
alt_id: CHEBI:598698
alt_id: CHEBI:581387
alt_id: CHEBI:2868
alt_id: CHEBI:581463
alt_id: CHEBI:614134
alt_id: CHEBI:543348
alt_id: CHEBI:591428
alt_id: CHEBI:593074
alt_id: CHEBI:585299
alt_id: CHEBI:564619
alt_id: CHEBI:585610
alt_id: CHEBI:592270
alt_id: CHEBI:568596
alt_id: CHEBI:621213
alt_id: CHEBI:592666
alt_id: CHEBI:544987
alt_id: CHEBI:566701
alt_id: CHEBI:552115
alt_id: CHEBI:561651
alt_id: CHEBI:21240
alt_id: CHEBI:611605
alt_id: CHEBI:584269
alt_id: CHEBI:563665
def: "An ascorbic acid that has formula C6H8O6." []
synonym: "Ascorbinsaeure" EXACT [ChEBI:]
synonym: "Ascorbicap" EXACT [KEGG DRUG:]
synonym: "acide ascorbique" EXACT INN [ChemIDplus:]
synonym: "acido ascorbico" EXACT INN [ChemIDplus:]
synonym: "acidum ascorbicum" EXACT 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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "L-(+)-ascorbic acid" EXACT [NIST Chemistry WebBook:]
synonym: "acidum ascorbinicum" EXACT [ChemIDplus:]
synonym: "ASCORBIC ACID" EXACT [MSDchem:]
synonym: "Ascorbic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-JLAZNSOCBT" EXACT InChIKey [ChEBI:]
xref: Gmelin:4087 "Gmelin Registry Number"
xref: ChemIDplus:50-81-7 "CAS Registry Number"
xref: KEGG COMPOUND:50-81-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-81-7 "CAS Registry Number"
xref: KEGG DRUG:D00018 "KEGG DRUG"
xref: Beilstein:84272 "Beilstein Registry Number"
xref: MSDchem:ASC "MSDchem"
xref: KEGG COMPOUND:50-81-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00072 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:38290
relationship: has_role CHEBI:27314
is_a: CHEBI:22652
relationship: has_role CHEBI:21241
relationship: has_role CHEBI:23354
relationship: is_enantiomer_of CHEBI:51384

[Term]
id: CHEBI:51384
name: D-ascorbic acid
alt_id: CHEBI:602487
alt_id: CHEBI:582502
def: "An ascorbic acid that has formula C6H8O6." []
synonym: "D-lyxoascorbic acid" EXACT [ChEBI:]
synonym: "D-threo-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-xyloascorbic acid" EXACT [ChEBI:]
synonym: "D-threo-hex-2-enoic acid gamma-lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-MVHIGOERBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10504-35-5 "CAS Registry Number"
xref: Beilstein:84273 "Beilstein Registry Number"
is_a: CHEBI:22652
relationship: is_enantiomer_of CHEBI:29073

[Term]
id: CHEBI:51438
name: D-isoascorbic acid
def: "An ascorbic acid that has formula C6H8O6." []
synonym: "Araboascorbic acid" EXACT [ChemIDplus:]
synonym: "Isoascorbic acid" EXACT [ChemIDplus:]
synonym: "D-erythro-hex-2-enonic acid gamma-lactone" EXACT [ChemIDplus:]
synonym: "D-Erythorbic acid" EXACT [ChemIDplus:]
synonym: "(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythorbic acid" EXACT [ChemIDplus:]
synonym: "D-Araboascorbic acid" EXACT [ChemIDplus:]
synonym: "D-erythro-hex-2-enono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isovitamin C" EXACT [ChemIDplus:]
synonym: "C6H8O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]1(OC(=O)C(O)=C1O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-DUZGATOHBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89-65-6 "CAS Registry Number"
xref: Beilstein:84271 "Beilstein Registry Number"
is_a: CHEBI:22652

[Term]
id: CHEBI:51440
name: L-isoascorbic acid
def: "An ascorbic acid that has formula C6H8O6." []
synonym: "L-araboascorbic acid" EXACT [ChEBI:]
synonym: "(5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Isoascorbinsaeure" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIWBSHSKHKDKBQ-VHUNDSFIBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:84274 "Beilstein Registry Number"
is_a: CHEBI:22652

[Term]
id: CHEBI:18104
name: 2-dehydro-3-deoxy-D-fuconic acid
alt_id: CHEBI:19526
alt_id: CHEBI:11546
alt_id: CHEBI:1055
def: "A fuconic acid that has formula C6H10O5." []
synonym: "3,6-dideoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-fuconic acid" EXACT [UniProt:]
synonym: "2-Dehydro-3-deoxy-D-fuconate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-KYXHVWKMDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06159 "KEGG COMPOUND"
is_a: CHEBI:24963
is_a: CHEBI:33756
relationship: has_functional_parent CHEBI:16824


[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 [KEGG COMPOUND:]
synonym: "[H][C@@](C)(O)[C@@]([H])(O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-BMPNRWFTDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03827 "KEGG COMPOUND"
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:37448
is_a: CHEBI:33756
relationship: has_functional_parent CHEBI:17291


[Term]
id: CHEBI:17028
name: 2-dehydro-3-deoxy-D-galactonic acid
alt_id: CHEBI:1056
alt_id: CHEBI:11547
alt_id: CHEBI:19527
def: "A galactonic acid that has formula C6H10O6." []
synonym: "3-deoxy-D-threo-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-D-galactonate" EXACT [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-D-galactonate" EXACT [ChEBI:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPAMZTWLKIDIOP-RVSKMFMHDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01216 "KEGG COMPOUND"
is_a: CHEBI:33777
is_a: CHEBI:24963
relationship: has_functional_parent CHEBI:24149


[Term]
id: CHEBI:19543
name: 2-dehydro-L-idonic acid
def: "A ketoaldonic acid that has formula C6H10O7." []
synonym: "3-keto-L-Gulonic acid" EXACT [ChemIDplus:]
synonym: "L-sorbosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylo-hex-2-ulosonic acid" EXACT [IUPAC:]
synonym: "2-Oxo-l-gulonic acid" EXACT [ChemIDplus:]
synonym: "L-xylo-2-Hexulosonic acid" EXACT [ChemIDplus:]
synonym: "2-Keto-L-gulonic acid" EXACT [ChemIDplus:]
synonym: "L-Xylohexulosonic acid" EXACT [ChemIDplus:]
synonym: "C6H10O7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBUYCZFBVCCYFD-QKEKEBSPDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726798 "Beilstein Registry Number"
xref: ChemIDplus:526-98-7 "CAS Registry Number"
xref: KEGG COMPOUND:526-98-7 "CAS Registry Number"
is_a: CHEBI:24963
relationship: has_functional_parent CHEBI:21336
relationship: is_conjugate_acid_of CHEBI:36602
relationship: has_functional_parent CHEBI:16154

[Term]
id: CHEBI:18078
name: 2-dehydro-3-deoxy-L-rhamnonic acid
alt_id: CHEBI:1064
alt_id: CHEBI:19537
alt_id: CHEBI:11558
def: "A rhamnonic acid that has formula C6H10O5." []
synonym: "2-dehydro-3,6-dideoxy-L-mannonate" EXACT [ChEBI:]
synonym: "3,6-dideoxy-L-arabino-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dehydro-3-deoxy-L-rhamnonate" EXACT [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-L-rhamnonate" EXACT [ChEBI:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(O)[C@]([H])(O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRIWJYNKZPJVRL-XBDDXMRHDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03979 "KEGG COMPOUND"
is_a: CHEBI:33781
is_a: CHEBI:24963
relationship: has_functional_parent CHEBI:21376


[Term]
id: CHEBI:17647
name: 2-dehydro-3-deoxy-L-arabinonic acid
alt_id: CHEBI:19533
alt_id: CHEBI:1061
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" EXACT [ChEBI:]
synonym: "2-dehydro-3-deoxy-L-arabinonic acid" EXACT [ChEBI:]
synonym: "2-Dehydro-3-deoxy-L-pentonate" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-L-arabinonate" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-KQRDPJTJDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00684 "KEGG COMPOUND"
is_a: CHEBI:24963
relationship: is_conjugate_acid_of CHEBI:35173
is_a: CHEBI:33843
relationship: has_functional_parent CHEBI:33510
relationship: is_enantiomer_of CHEBI:1060

[Term]
id: CHEBI:17426
name: 5-dehydro-D-gluconic acid
alt_id: CHEBI:12121
alt_id: CHEBI:12120
alt_id: CHEBI:2051
alt_id: CHEBI:20564
def: "A gluconic acid that has formula C6H10O7." []
synonym: "D-xylo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Dehydro-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "5-Dehydrogluconate" EXACT [KEGG COMPOUND:]
synonym: "5-dehydro-D-gluconate" EXACT [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-OWYLSYMFDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01062 "KEGG COMPOUND"
is_a: CHEBI:33772
is_a: CHEBI:24963
relationship: has_functional_parent CHEBI:33198


[Term]
id: CHEBI:16622
name: 3-dehydro-2-deoxy-D-gluconic acid
alt_id: CHEBI:1481
alt_id: CHEBI:11774
alt_id: CHEBI:19990
def: "A gluconic acid that has formula C6H10O6." []
synonym: "2-deoxy-D-erythro-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "3-dehydro-2-deoxy-D-gluconic acid" EXACT [UniProt:]
synonym: "3-dehydro-2-deoxy-D-gluconate" EXACT [ChEBI:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)C(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNLFCQPCBQQMHK-ZCRQUHFRDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03926 "KEGG COMPOUND"
is_a: CHEBI:33772
is_a: CHEBI:24963
relationship: has_functional_parent CHEBI:33198


[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: "A gluconic acid that has formula C6H10O6." []
synonym: "3-deoxy-D-erythro-hex-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydro-3-deoxy-D-gluconate" EXACT [ChEBI:]
synonym: "2-Dehydro-3-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPAMZTWLKIDIOP-APCKPMDBDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00204 "KEGG COMPOUND"
is_a: CHEBI:33772
is_a: CHEBI:24963
relationship: has_functional_parent CHEBI:33198


[Term]
id: CHEBI:16142
name: 3-dehydro-L-gulonic acid
alt_id: CHEBI:19992
alt_id: CHEBI:1482
alt_id: CHEBI:11777
def: "A gulonic acid that has formula C6H10O7." []
synonym: "L-xylo-hex-3-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dehydro-L-gulonate" EXACT [ChEBI:]
synonym: "3-Dehydro-L-gulonate" EXACT [KEGG COMPOUND:]
synonym: "3-dehydro-L-gulonic acid" EXACT [UniProt:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTAHRPBPWHCMHW-QKFLYOEKDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00618 "KEGG COMPOUND"
is_a: CHEBI:33840
is_a: CHEBI:24963
relationship: has_functional_parent CHEBI:16154


[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: "3-Dehydro-L-gulonate 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "6-O-phosphono-L-xylo-hex-3-ulosonic acid" EXACT [IUPAC:]
synonym: "L-xylo-hex-3-ulosonic acid 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](COP(O)(O)=O)[C@@H](O)C(=O)[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDUIIKXSXFDPEC-FFOJMMJQDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14899 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16142
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: "sialic acids" EXACT [ChEBI:]
is_a: CHEBI:25508

[Term]
id: CHEBI:21664
name: N-acylneuraminic acid
synonym: "N-acylneuraminic acids" EXACT [ChEBI:]
is_a: CHEBI:26667

[Term]
id: CHEBI:21622
name: N-acetylneuraminic acids
is_a: CHEBI:21664

[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" EXACT [IUPAC:]
synonym: "2,7-Anhydro-alpha-N-acetylneuraminic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCMJSVDTRDLWJE-KBNRWCSKDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95574-95-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04521 "KEGG COMPOUND"
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:253113
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JINJZWSZQKHCIP-CFKAJXSADO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1324941 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04580 "KEGG COMPOUND"
is_a: CHEBI:21622

[Term]
id: CHEBI:17012
name: N-acetylneuraminic acid
alt_id: CHEBI:21620
alt_id: CHEBI:7214
def: "A N-acetylneuraminic acid that has formula C11H19NO9." []
synonym: "5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylneuraminic acid" EXACT [KEGG COMPOUND:]
synonym: "Neu5Ac" EXACT [KEGG COMPOUND:]
synonym: "5-Acetamido-3,5-dideoxy-D-glycero-D-galacto-2-nonulosonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-LBHWZUEKDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2951361 "Beilstein Registry Number"
xref: KEGG COMPOUND:131-48-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00270 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:35418
is_a: CHEBI:21622

[Term]
id: CHEBI:45744
name: N-acetyl-beta-neuraminic acid
alt_id: CHEBI:378431
def: "The beta-anomer of N-acetylneuraminic acid." []
synonym: "beta-Neu5Ac" EXACT [ChEBI:]
synonym: "5-N-ACETYL-BETA-D-NEURAMINIC ACID" EXACT [MSDchem:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-beta-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-JZKZTIRZDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8134650 "Beilstein Registry Number"
xref: MSDchem:SLB "MSDchem"
is_a: CHEBI:17012
relationship: has_functional_parent CHEBI:49022
relationship: is_conjugate_acid_of CHEBI:58705

[Term]
id: CHEBI:16556
name: CMP-N-acetyl-beta-neuraminic acid
alt_id: CHEBI:3278
alt_id: CHEBI:13276
alt_id: CHEBI:13279
alt_id: CHEBI:20875
alt_id: CHEBI:44441
def: "A CMP-N-acyl-beta-neuraminic acid that has formula C20H31N4O16P." []
synonym: "cytidine monophosphate N-acetylneuraminic acid" EXACT [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" EXACT [IUPAC:]
synonym: "CMP-N-acetylneuraminate" EXACT [KEGG COMPOUND:]
synonym: "CYTIDINE-5'-MONOPHOSPHATE-5-N-ACETYLNEURAMINIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,32,35H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXCIAUNLDRJGJZ-VBOXYKEVDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4224251 "Beilstein Registry Number"
xref: KEGG COMPOUND:3063-71-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00128 "KEGG COMPOUND"
xref: ChemIDplus:3063-71-6 "CAS Registry Number"
xref: MSDchem:NCC "MSDchem"
relationship: has_functional_parent CHEBI:45744

is_a: CHEBI:16788

[Term]
id: CHEBI:49026
name: N-acetyl-alpha-neuraminic acid
alt_id: CHEBI:45493
alt_id: CHEBI:49025
def: "A N-acetylneuraminic acid that has formula C11H19NO9." []
synonym: "O-SIALIC ACID" EXACT [MSDchem:]
synonym: "5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT [MSDchem:]
synonym: "5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Neu5Ac" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQVRNKJHWKZAKO-LQVDXEQVDP" EXACT InChIKey [ChEBI:]
xref: MSDchem:SIA "MSDchem"
xref: Beilstein:1689968 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:58770
is_a: CHEBI:17012
relationship: has_functional_parent CHEBI:49024

[Term]
id: CHEBI:21652
name: N-acyl-O-acetylneuraminic acid
synonym: "N-acyl-O-acetylneuraminic acid" EXACT [ChEBI:]
synonym: "N-acyl-O-acetylneuraminic acids" EXACT [ChEBI:]
is_a: CHEBI:26667

[Term]
id: CHEBI:21569
name: N-acetyl-O-acetylneuraminic acid
synonym: "N-acetyl-O-acetylneuraminic acids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVBIMVQYUKOENY-VMSAHPIPDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04015 "KEGG COMPOUND"
xref: ChemIDplus:16655-75-7 "CAS Registry Number"
xref: Beilstein:5630815 "Beilstein Registry Number"
is_a: CHEBI:21569

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUOKWMWKFGDUDQ-CZXZIGCRDQ" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04016 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "9-O-Acetyl-N-acetylneuraminic acid" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYWZBRWKDRMPAS-UCTARUBNDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04017 "KEGG COMPOUND"
xref: ChemIDplus:55717-54-9 "CAS Registry Number"
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
relationship: has_functional_parent CHEBI:26667

[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." []
relationship: has_functional_parent CHEBI:26667
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQINXKOTJQCISL-HEJBAQLADE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1714200 "Beilstein Registry Number"
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
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" EXACT [KEGG COMPOUND:]
synonym: "O-Acetylneuraminic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJOZNDRNJJZHPZ-KNDAIGSPDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03525 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27851
relationship: has_functional_parent CHEBI:7539

[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" EXACT [KEGG COMPOUND:]
synonym: "Neuraminic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CERZMXAJYMMUDR-SWTKVMAYDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06469 "KEGG COMPOUND"
xref: Beilstein:5566098 "Beilstein Registry Number"
xref: KEGG COMPOUND:114-04-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CERZMXAJYMMUDR-FSEDVFDTDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2508435 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CERZMXAJYMMUDR-DUFZVXLIDO" EXACT 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" EXACT [UniProt:]
synonym: "5-dehydro-2-deoxy-D-gluconic acid" EXACT [ChEBI:]
synonym: "2-deoxy-D-threo-hex-5-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DKH" EXACT [KEGG COMPOUND:]
synonym: "2-Deoxy-5-keto-D-gluconic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCYNJPYWOSFBAT-ONALFMEUDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06892 "KEGG COMPOUND"
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: "A ketoaldonic acid that has formula C4H6O5." []
synonym: "(2R)-2,4-dihydroxy-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-dehydro-L-threonate" EXACT [ChEBI:]
synonym: "3-Dehydro-L-threonate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCSGVVIUUUPOOJ-JRTFHITMDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03064 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15908
is_a: CHEBI:24963


[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "keto-3-deoxy-D-manno-oct-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Deoxy-D-manno-octulosonate" EXACT [KEGG COMPOUND:]
synonym: "3-Deoxy-D-manno-2-octulosonate" EXACT [KEGG COMPOUND:]
synonym: "3-Deoxyoctulosonic acid" EXACT [KEGG COMPOUND:]
synonym: "KDO" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-D-octonate" RELATED [KEGG COMPOUND:]
synonym: "C8H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYQCXUMVJGMDNG-FHVAFJIWDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10149-14-1 "CAS Registry Number"
xref: Beilstein:2455316 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01187 "KEGG COMPOUND"
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-alpha-D-manno-oct-2-ulopyranosonic acid." []
synonym: "3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-KDop" EXACT [ChEBI:]
synonym: "3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID" EXACT [MSDchem:]
synonym: "alpha-2-keto-3-deoxyoctulosonic acid pyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNLZBVFSCVTSLA-XLMBCXLSDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:4843253 "Beilstein Registry Number"
xref: Beilstein:4234215 "Beilstein Registry Number"
xref: CiteXplore:16966407 "PubMed citation"
xref: MSDchem:KDO "MSDchem"
is_a: CHEBI:11791

[Term]
id: CHEBI:51282
name: 2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid
def: "A ketoaldonic acid that has formula C7H13NO5." []
synonym: "2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFMHGOADXGYWMO-ZTSFNVLXDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16850 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBJFMONKIKZMPK-IVDBGYMKDU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15182204 "PubMed citation"
xref: Beilstein:2445058 "Beilstein Registry Number"
is_a: CHEBI:24963


[Term]
id: CHEBI:22301
name: aldonic acid
def: "Aldonic acids are polyhydroxy acids having the general formula HOCH2[CH(OH)]nC(=O)OH and therefore derived from an aldose by oxidation of the aldehyde function, e.g. D-gluconic acid." []
synonym: "aldonic acid" EXACT [ChEBI:]
synonym: "aldonic acids" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:33720

[Term]
id: CHEBI:33752
name: hexonic acid
synonym: "aldohexonic acids" EXACT [ChEBI:]
synonym: "hexonic acid" EXACT [ChEBI:]
synonym: "hexonic acids" EXACT [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" EXACT [ChEBI:]
synonym: "C6H13NO6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-BFFXQDHUDQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33776
relationship: has_functional_parent CHEBI:33076

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NELQYZRSPDCGRQ-ASRPAWPPDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03776 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:21056
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Glycolyl-D-mannosaminolactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGKMWYVYIMDKCV-PXONAHRLDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03948 "KEGG COMPOUND"
is_a: CHEBI:17970
relationship: has_functional_parent CHEBI:21056

[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:49545
alt_id: CHEBI:4206
alt_id: CHEBI:21053
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-AWZRZLTQDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:642-99-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00514 "KEGG COMPOUND"
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 [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-WVOYXTOUDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01680 "KEGG COMPOUND"

is_a: CHEBI:24116
relationship: is_conjugate_acid_of CHEBI:35372

[Term]
id: CHEBI:28381
name: D-fucono-1,4-lactone
alt_id: CHEBI:20940
alt_id: CHEBI:4128
relationship: has_functional_parent CHEBI:16824
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-OHFZXCFIDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724572 "Beilstein Registry Number"
xref: KEGG COMPOUND:26372-13-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01720 "KEGG COMPOUND"
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: has_functional_parent CHEBI:24149
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-IBOZAKBIDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726035 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-DYZOZTFADJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:576-36-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00880 "KEGG COMPOUND"
is_a: CHEBI:24149
relationship: is_conjugate_acid_of CHEBI:12931
relationship: is_enantiomer_of CHEBI:37425

[Term]
id: CHEBI:17860
name: 6-phospho-2-dehydro-3-deoxy-D-galactonic acid
alt_id: CHEBI:1057
alt_id: CHEBI:19528
alt_id: CHEBI:11548
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" EXACT [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-D-galactonate 6-phosphate" EXACT [ChEBI:]
synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVPRPPOVAXRCED-MITCUXFUDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01286 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16534
is_a: CHEBI:24962


[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" EXACT [JCBN:]
synonym: "D-galactonolactone" EXACT [UniProt:]
synonym: "D-Galactonolactone" EXACT [KEGG COMPOUND:]
synonym: "D-Galactono-8-lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHOQVHQSTUBQQK-MGCNEYSABJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02669 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16534
is_a: CHEBI:24150

[Term]
id: CHEBI:15895
name: D-galactono-1,4-lactone
alt_id: CHEBI:12932
alt_id: CHEBI:20949
alt_id: CHEBI:621697
alt_id: CHEBI:4133
def: "A galactonolactone that has formula C6H10O6." []
synonym: "D-Galactonic acid, gamma-lactone" EXACT [ChemIDplus:]
synonym: "D-galactonic acid, gamma-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-D-Galactonolactone" EXACT [ChemIDplus:]
synonym: "D-galactono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactonic acid gamma-lactone" EXACT [JCBN:]
synonym: "D-galactono-1,4-lactone" EXACT [UniProt:]
synonym: "D-Galactono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "gamma-D-Galactonolactone" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-AIHAYLRMBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2782-07-2 "CAS Registry Number"
xref: KEGG COMPOUND:2782-07-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03383 "KEGG COMPOUND"
is_a: CHEBI:24150
relationship: has_functional_parent CHEBI:16534

[Term]
id: CHEBI:38440
name: N-acetyl-D-galactosaminic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-QHKFHWTDDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03408 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16534
relationship: is_conjugate_acid_of CHEBI:28655

[Term]
id: CHEBI:37425
name: L-galactonic acid
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-WTWMHTDIDK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24149
relationship: is_enantiomer_of CHEBI:16534
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-NEEWWZBLBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1668-08-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01115 "KEGG COMPOUND"
is_a: CHEBI:24150
relationship: has_functional_parent CHEBI:37425

[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" EXACT [KEGG COMPOUND:]
synonym: "Glucosaminate" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "D-Glucosaminate" EXACT [KEGG COMPOUND:]
synonym: "D-glucosaminate" EXACT [ChEBI:]
synonym: "C6H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](N)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFYKDFXCZBTLOO-IGKNPPGLDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03752 "KEGG COMPOUND"
xref: KEGG COMPOUND:3646-68-2 "CAS Registry Number"
is_a: CHEBI:33772
relationship: is_conjugate_acid_of CHEBI:33805
relationship: has_functional_parent CHEBI:33198

[Term]
id: CHEBI:16948
name: N-acetyl-D-glucosaminic acid
alt_id: CHEBI:21516
alt_id: CHEBI:7122
alt_id: CHEBI:12562
def: "A gluconic acid that has formula C8H15NO7." []
synonym: "2-acetamido-2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R)-N-acetyl-3,4,5,6-tetrahydroxynorleucine" EXACT [ChEBI:]
synonym: "C8H15NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZKNVSNNPRQZJB-VKVLADMDDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:50257-10-8 "CAS Registry Number"
xref: Beilstein:29024-90-6 "CAS Registry Number"
xref: Beilstein:50257-06-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01133 "KEGG COMPOUND"
is_a: CHEBI:33772
relationship: has_functional_parent CHEBI:33198
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:20986
alt_id: CHEBI:42715
alt_id: CHEBI:595485
def: "A gluconic acid that has formula C6H12O7." []
synonym: "D-Gluconsaeure" EXACT [ChEBI:]
synonym: "D-Glukonsaeure" EXACT [ChEBI:]
synonym: "D-Gluconic acid" EXACT [KEGG COMPOUND:]
synonym: "D-gluco-Hexonic acid" EXACT [KEGG COMPOUND:]
synonym: "Dextronic acid" EXACT [ChemIDplus:]
synonym: "D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gluconic acid" EXACT [ChemIDplus:]
synonym: "GLUCONIC ACID" EXACT [MSDchem:]
synonym: "C6H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-IBOZAKBIDF" EXACT InChIKey [ChEBI:]
xref: Gmelin:83545 "Gmelin Registry Number"
xref: Beilstein:1726055 "Beilstein Registry Number"
xref: KEGG COMPOUND:526-95-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00257 "KEGG COMPOUND"
xref: ChemIDplus:526-95-4 "CAS Registry Number"
xref: MSDchem:GCO "MSDchem"
is_a: CHEBI:24266
relationship: is_conjugate_acid_of CHEBI:18391

[Term]
id: CHEBI:16165
name: D-glucono-1,4-lactone
alt_id: CHEBI:12956
alt_id: CHEBI:20987
alt_id: CHEBI:4158
def: "A gluconolactone that has formula C6H10O6." []
synonym: "D-glucono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucono-gamma-lactone" EXACT [ChemIDplus:]
synonym: "D-Gluconic acid, gamma-lactone" EXACT [ChemIDplus:]
synonym: "D-gluconic acid gamma-lactone" EXACT [JCBN:]
synonym: "D-glucono-1,4-lactone" EXACT [UniProt:]
synonym: "D-Glucono-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-TXICZTDVBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1198-69-2 "CAS Registry Number"
xref: KEGG COMPOUND:1198-69-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03107 "KEGG COMPOUND"
is_a: CHEBI:24267
relationship: has_functional_parent CHEBI:33198

[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" EXACT [ChemIDplus:]
synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-one" EXACT [IUPAC:]
synonym: "Gluconolactone" EXACT [ChemIDplus:]
synonym: "D-gluconic acid delta-lactone" EXACT [ChemIDplus:]
synonym: "D-gluconic acid lactone" EXACT [ChemIDplus:]
synonym: "(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-D-gluconolactone" EXACT [ChemIDplus:]
synonym: "gluconic delta-lactone" EXACT [ChemIDplus:]
synonym: "Glucarolactone" RELATED [KEGG COMPOUND:]
synonym: "D-Aldonolactone" EXACT [KEGG COMPOUND:]
synonym: "D-Gluconolactone" EXACT [KEGG COMPOUND:]
synonym: "delta-Gluconolactone" EXACT [KEGG COMPOUND:]
synonym: "D-threo-Aldono-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "1,5-Gluconolactone" EXACT [KEGG COMPOUND:]
synonym: "D-Glucono-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "Gluconic lactone" EXACT [KEGG COMPOUND:]
synonym: "Gluconic acid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHOQVHQSTUBQQK-SQOUGZDYBO" EXACT InChIKey [ChEBI:]
xref: Gmelin:50890 "Gmelin Registry Number"
xref: Beilstein:83286 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00198 "KEGG COMPOUND"
xref: KEGG COMPOUND:90-80-2 "CAS Registry Number"
xref: MSDchem:LGC "MSDchem"
xref: ChemIDplus:90-80-2 "CAS Registry Number"
is_a: CHEBI:24267
relationship: has_functional_parent CHEBI:33198

[Term]
id: CHEBI:16938
name: 6-O-phosphono-D-glucono-1,5-lactone
alt_id: CHEBI:4160
alt_id: CHEBI:20989
alt_id: CHEBI:12958
alt_id: CHEBI:12233
def: "An aldonolactone phosphate that has formula C6H11O9P." []
synonym: "[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-oxotetrahydro-2H-pyran-2-yl]methyl dihydrogen phosphate" EXACT [IUPAC:]
synonym: "6-phosphonoglucono-delta-lactone" EXACT [ChemIDplus:]
synonym: "D-gluconic acid, delta-lactone, 6-(dihydrogen phosphate)" EXACT [ChemIDplus:]
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" EXACT [KEGG COMPOUND:]
synonym: "6-Phospho-D-glucono-1,5-lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJOJIVNDFQSGAB-DTMIIGFADO" EXACT InChIKey [ChEBI:]
xref: Beilstein:7176900 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01236 "KEGG COMPOUND"
xref: ChemIDplus:2641-81-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16217
is_a: CHEBI:37429


[Term]
id: CHEBI:16138
name: 2-deoxy-D-gluconic acid
alt_id: CHEBI:11564
alt_id: CHEBI:1077
def: "A gluconic acid that has formula C6H12O6." []
synonym: "2-deoxy-D-gluconic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-D-gluconic acid" EXACT [UniProt:]
synonym: "2-Deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PALQXFMLVVWXFD-SIRSGKMWDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02782 "KEGG COMPOUND"
is_a: CHEBI:33772


[Term]
id: CHEBI:33840
name: gulonic acids
is_a: CHEBI:33752

[Term]
id: CHEBI:24462
name: gulonic acid
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 that has formula C6H12O7." []
synonym: "L-gulonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gulonic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Gulonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-YFOPAAAVDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:526-97-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00800 "KEGG COMPOUND"
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:21320
def: "A gulonolactone that has formula C6H10O6." []
synonym: "(3S,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxydihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gulono-1,4-lactone" EXACT [UniProt:]
synonym: "L-Gulono-gamma-lactone" EXACT [KEGG COMPOUND:]
synonym: "L-Gulonic acid gamma-lactone" EXACT [KEGG COMPOUND:]
synonym: "gamma-Gulonolactone" EXACT [KEGG COMPOUND:]
synonym: "L-Gulono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "L-Gulonolactone" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXZYCXMUPBBULW-SKNVOMKLBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01040 "KEGG COMPOUND"
xref: KEGG COMPOUND:1128-23-0 "CAS Registry Number"
is_a: CHEBI:37433
relationship: has_functional_parent CHEBI:16154

[Term]
id: CHEBI:46440
name: 6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-gulonic acid
relationship: has_functional_parent CHEBI:16154
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADXDKVCSBABQQD-MIVLFGBGDT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEEJTESQJBYIKX-NOAPXVDADW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
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" EXACT [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: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-WAWNUFGVDT" EXACT 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:6288
alt_id: CHEBI:21377
alt_id: CHEBI:13159
alt_id: CHEBI:13156
alt_id: CHEBI:6291
def: "A rhamnonolactone that has formula C6H10O5." []
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" EXACT [ChEBI:]
synonym: "L-Rhamno-1,4-lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VASLEPDZAKCNJX-KLVWXMOXBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02991 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:21376
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBFWIISVIFCMDK-JTFLNWQZDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724577 "Beilstein Registry Number"
xref: KEGG COMPOUND:6422-34-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01934 "KEGG COMPOUND"
is_a: CHEBI:21376


[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: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHNJXZEOKUKBD-MMEMIMOLDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726061 "Beilstein Registry Number"
is_a: CHEBI:33532
relationship: is_conjugate_acid_of CHEBI:17360

[Term]
id: CHEBI:33753
name: pentonic acid
synonym: "aldopentonic acids" EXACT [ChEBI:]
synonym: "pentonic acids" EXACT [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" EXACT [ChemIDplus:]
synonym: "C5H10O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-IYYBFIBLDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:488-30-2 "CAS Registry Number"
xref: Beilstein:1724262 "Beilstein Registry Number"
is_a: CHEBI:33509
relationship: is_enantiomer_of CHEBI:33510
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" EXACT [ChemIDplus:]
synonym: "D-Arabonolactone" EXACT [ChemIDplus:]
synonym: "D-Arabinonic acid, gamma-lactone" EXACT [ChemIDplus:]
synonym: "D-arabinono-1,4-lactone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-JJYYJPOSBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2782-09-4 "CAS Registry Number"
xref: KEGG COMPOUND:2782-09-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00652 "KEGG COMPOUND"
is_a: CHEBI:37422
relationship: has_functional_parent CHEBI:20912
relationship: is_enantiomer_of CHEBI:17100

[Term]
id: CHEBI:1060
name: 2-dehydro-3-deoxy-D-arabinonic acid
synonym: "2-Dehydro-3-deoxy-D-pentonate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/t3-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQIGQRSJIKIPKZ-PJVXUWSXDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1704607 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03826 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:20912
relationship: is_enantiomer_of CHEBI:17647
relationship: is_conjugate_acid_of CHEBI:16699

[Term]
id: CHEBI:33510
name: L-arabinonic acid
alt_id: CHEBI:21230
alt_id: CHEBI:21229
def: "The L-enantiomer of arabinonic acid." []
synonym: "C5H10O6" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-HEOHDKIEDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724269 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:20912
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" EXACT [ChemIDplus:]
synonym: "(3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-arabinonic acid gamma-lactone" EXACT [ChEBI:]
synonym: "L-Arabinonic acid, gamma-lactone" EXACT [ChemIDplus:]
synonym: "L-arabinono-1,4-lactone" EXACT [UniProt:]
synonym: "L-arabino-1,4-Lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-YVZJFKFKBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:82060 "Beilstein Registry Number"
xref: ChemIDplus:51532-86-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01114 "KEGG COMPOUND"
is_a: CHEBI:37422
relationship: has_functional_parent CHEBI:33510
relationship: is_enantiomer_of CHEBI:16292

[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: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-DZKLLWGODL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724264 "Beilstein Registry Number"
is_a: CHEBI:33511
relationship: is_conjugate_acid_of CHEBI:17773

[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" EXACT [ChemIDplus:]
synonym: "2-carboxy-D-arabinitol 1,5-diphosphate" EXACT [ChemIDplus:]
synonym: "5-O-phosphono-2-C-[(phosphonooxy)methyl]-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxyarabinitol 1,5-bisphosphate" EXACT [ChemIDplus:]
synonym: "2-CARBOXYARABINITOL-1,5-DIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,12-13,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITHCSGCUQDMYAI-ZBEVVAEADR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27442-42-8 "CAS Registry Number"
xref: Beilstein:7723528 "Beilstein Registry Number"
xref: MSDchem:CAP "MSDchem"
relationship: has_functional_parent CHEBI:17077
is_a: CHEBI:37392
relationship: has_functional_parent CHEBI:21077

[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 [UniProt:]
synonym: "2-Carboxy-D-arabinitol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(COP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJTMIRNFEXKGMS-KUQMTDHLDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:106777-19-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04234 "KEGG COMPOUND"
is_a: CHEBI:37392
relationship: has_functional_parent CHEBI:21077


[Term]
id: CHEBI:17281
name: 2-deoxy-D-ribono-1,4-lactone
alt_id: CHEBI:4430
alt_id: CHEBI:14122
alt_id: CHEBI:11571
alt_id: CHEBI:263105
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" EXACT [ChemIDplus:]
synonym: "2-Deoxy-ribono-1,4-lactone" EXACT [ChemIDplus:]
synonym: "2,4,5-Trihydroxypentanoic acid gamma-lactone" EXACT [ChemIDplus:]
synonym: "2-deoxy-D-erythro-pentonic acid gamma-lactone" EXACT [ChemIDplus:]
synonym: "Deoxyribonolactone" EXACT [KEGG COMPOUND:]
synonym: "2-deoxy-D-erythro-pentono-1,4-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)C[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIXDEYPPAGPYDP-IUYQGCFVBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34371-14-7 "CAS Registry Number"
xref: Beilstein:81260 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02674 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:21077
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" EXACT [KEGG COMPOUND:]
synonym: "C5H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-KIKUFUTHDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3589755 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05411 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:28146
is_a: CHEBI:33828
relationship: is_enantiomer_of CHEBI:48093

[Term]
id: CHEBI:18118
name: L-xylono-1,4-lactone
alt_id: CHEBI:21422
alt_id: CHEBI:13188
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-NUNKFHFFBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02994 "KEGG COMPOUND"
is_a: CHEBI:27347
relationship: has_functional_parent CHEBI:48092

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKAIJAYHKCRRA-LXKRNVBTDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00502 "KEGG COMPOUND"
xref: KEGG COMPOUND:526-91-0 "CAS Registry Number"
xref: Beilstein:1724268 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:17746
is_a: CHEBI:33828
relationship: is_enantiomer_of CHEBI:48092

[Term]
id: CHEBI:16392
name: D-xylono-1,4-lactone
alt_id: CHEBI:13030
alt_id: CHEBI:21115
alt_id: CHEBI:4263
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUOKHACJLGPRHD-FLRLBIABBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:82061 "Beilstein Registry Number"
xref: KEGG COMPOUND:15384-37-9 "CAS Registry Number"
is_a: CHEBI:27347
relationship: has_functional_parent CHEBI:48093

[Term]
id: CHEBI:15867
name: D-xylono-1,5-lactone
alt_id: CHEBI:13031
alt_id: CHEBI:21116
alt_id: CHEBI:4264
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-xylono-1,5-lactone" EXACT [UniProt:]
synonym: "D-Xylonolactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXBSUZSONOQQGK-FLRLBIABBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:7020302 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02266 "KEGG COMPOUND"
is_a: CHEBI:27347
relationship: has_functional_parent CHEBI:48093

[Term]
id: CHEBI:33754
name: trionic acid
synonym: "trionic acid" EXACT [ChEBI:]
synonym: "trionic acids" EXACT [ChEBI:]
synonym: "aldotrionic acids" EXACT [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" EXACT [ChEBI:]
synonym: "C3H6O4" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBNPOMFGQQGHHO-BRMMOCHJCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721417 "Beilstein Registry Number"
xref: Gmelin:164608 "Gmelin Registry Number"
xref: ChemIDplus:473-81-4 "CAS Registry Number"
is_a: CHEBI:33754
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:18117
name: 3-ADP-2-phosphoglyceric acid
alt_id: CHEBI:11732
alt_id: CHEBI:19936
alt_id: CHEBI:1433
def: "A 3-ADP-glyceric acid that has formula C13H20N5O16P3." []
synonym: "3-{[(adenosin-5'-yl)(hydroxy)phosphoryloxy](hydroxy)phosphoryloxy}-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ADP-2-phosphoglyceric acid" EXACT [UniProt:]
synonym: "3-(ADP)-2-phosphoglycerate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23-24,26,28H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNEVPPRBJBZTAF-NGJRGALMDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03673 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33508

is_a: CHEBI:16515

[Term]
id: CHEBI:28907
name: 1,3-bisphosphoglyceric acid
alt_id: CHEBI:873
alt_id: CHEBI:19307
alt_id: CHEBI:19325
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(COP(O)(O)=O)C(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h6-7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJQLQCAXBUHEAZ-RWPUQTAPCQ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:33508
is_a: CHEBI:22902
relationship: is_conjugate_acid_of CHEBI:19324

[Term]
id: CHEBI:16001
name: 3-phospho-D-glyceroyl dihydrogen phosphate
alt_id: CHEBI:11881
alt_id: CHEBI:1658
alt_id: CHEBI:20189
def: "A 1,3-bisphosphoglyceric acid that has formula C3H8O10P2." []
synonym: "(2R)-2-hydroxy-1-oxopropane-1,3-diyl bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phospho-D-glyceroyl phosphate" EXACT [UniProt:]
synonym: "(R)-2-Hydroxy-3-(phosphonooxy)-1-monoanhydride with phosphoric propanoic acid" EXACT [KEGG COMPOUND:]
synonym: "1,3-Bisphospho-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "3-Phospho-D-glyceroyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)C(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6-7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJQLQCAXBUHEAZ-GVVNIGEHDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:38168-82-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00236 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32398
is_a: CHEBI:16826
is_a: CHEBI:28907


[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 1,3-bisphosphoglyceric acid that has formula C3H8O10P2." []
synonym: "(2R)-2,3-bis(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Disphospho-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "DPG" EXACT [KEGG COMPOUND:]
synonym: "D-Greenwald ester" EXACT [KEGG COMPOUND:]
synonym: "2,3-Bisphospho-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "2,3-bisphospho-D-glyceric acid" EXACT [UniProt:]
synonym: "2,3-disphospho-D-glycerate" EXACT [ChEBI:]
synonym: "2,3-bisphospho-D-glycerate" EXACT [ChEBI:]
synonym: "C3H8O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H](COP(O)(O)=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h4,6-7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOHUEYCVLUUEJJ-KHPMLJGWDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01159 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32398

is_a: CHEBI:28907

[Term]
id: CHEBI:24344
name: 2-phosphoglyceric acid
synonym: "3-hydroxy-2-(phosphonooxy)propanoic acid" EXACT [ChEBI:]
synonym: "C3H7O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25405
relationship: has_functional_parent CHEBI:33508

[Term]
id: CHEBI:17835
name: 2-phospho-D-glyceric acid
alt_id: CHEBI:12986
alt_id: CHEBI:11651
alt_id: CHEBI:1267
alt_id: CHEBI:21028
def: "A 2-phosphoglyceric acid that has formula C3H7O7P." []
synonym: "(2R)-3-hydroxy-2-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Phospho-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "D-Glycerate 2-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-glycerate 2-phosphate" EXACT [ChEBI:]
synonym: "2-phospho-D-glycerate" EXACT [ChEBI:]
synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](CO)(OP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXIURPTVHJPJLF-SFISFHFCDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00631 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32398

is_a: CHEBI:24344

[Term]
id: CHEBI:17050
name: 3-phosphoglyceric acid
alt_id: CHEBI:24345
alt_id: CHEBI:11882
alt_id: CHEBI:239699
alt_id: CHEBI:1659
def: "A monophosphoglyceric acid that has formula C3H7O7P." []
synonym: "2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerate 3-phosphates" EXACT [ChEBI:]
synonym: "3-phosphoglyceric acid" EXACT [UniProt:]
synonym: "Glycerate 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "3-Phosphoglycerate" EXACT [KEGG COMPOUND:]
synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSJPPGNTCRNQQC-JYGMYEITCG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00597 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33508

is_a: CHEBI:25405

[Term]
id: CHEBI:17794
name: 3-phospho-D-glyceric acid
alt_id: CHEBI:11880
alt_id: CHEBI:21029
alt_id: CHEBI:12987
alt_id: CHEBI:1657
alt_id: CHEBI:11879
def: "A 3-phosphoglyceric acid that has formula C3H7O7P." []
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phospho-D-glycerate" EXACT [ChEBI:]
synonym: "D-glycerate 3-phosphate" EXACT [ChEBI:]
synonym: "D-Glycerate 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "3-Phospho-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "C3H7O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSJPPGNTCRNQQC-SFISFHFCDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00197 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32398

is_a: CHEBI:17050

[Term]
id: CHEBI:30750
name: glyceroyl group
synonym: "2,3-dihydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "glyceroyl" EXACT [ChEBI:]
synonym: "C3H5O3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:33508
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" EXACT [KEGG COMPOUND:]
synonym: "C3H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBNPOMFGQQGHHO-QKGSACKDDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721418 "Beilstein Registry Number"
xref: KEGG COMPOUND:473-81-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00258 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "2,3-Cpp" EXACT [ChemIDplus:]
synonym: "2,3-Cyclopyrophosphoglycerate" EXACT [ChemIDplus:]
synonym: "Cycl dpg" EXACT [ChemIDplus:]
synonym: "Cyclic 2,3-diphospho-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "Cyclic 2,3-bisphospho-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "Cyclic glycerate-2,3P2" EXACT [KEGG COMPOUND:]
synonym: "cDPG" EXACT [KEGG COMPOUND:]
synonym: "C3H6O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H]1COP(O)(=O)OP(O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h4,6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZJOIILIPTVGFU-ZINMYAJJDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88280-54-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:32398
is_a: CHEBI:22902

[Term]
id: CHEBI:33755
name: tetronic acid
synonym: "aldotetronic acids" EXACT [ChEBI:]
synonym: "tetronic acid" EXACT [ChEBI:]
synonym: "tetronic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-FZOZFQFYCI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050097 "LIPID MAPS instance"
xref: Beilstein:2205459 "Beilstein Registry Number"
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:]
xref: Beilstein:8036291 "Beilstein Registry Number"
xref: Beilstein:1722843 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-LCKOABAHDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722840 "Beilstein Registry Number"
is_a: CHEBI:37654
relationship: is_enantiomer_of CHEBI:49058

[Term]
id: CHEBI:1656
name: 3-phospho-D-erythronic acid
synonym: "OC[C@@H](OP(O)(O)=O)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMVHVKHUWLAUNF-XJTRXATJDM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37653
relationship: has_functional_parent CHEBI:37655

[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" EXACT [KEGG COMPOUND:]
synonym: "4-PHOSPHO-D-ERYTHRONATE" EXACT [MSDchem:]
synonym: "C4H9O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-XJTRXATJDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1878433 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03393 "KEGG COMPOUND"
xref: MSDchem:DEZ "MSDchem"
is_a: CHEBI:49055
relationship: is_enantiomer_of CHEBI:49056
relationship: is_conjugate_acid_of CHEBI:58766
relationship: has_functional_parent CHEBI:37655

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-TXBJOUHWDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722839 "Beilstein Registry Number"
is_a: CHEBI:37654
relationship: is_enantiomer_of CHEBI:37655

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-JMRLJSSZDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49055
relationship: is_enantiomer_of CHEBI:49003
relationship: has_functional_parent CHEBI:49058

[Term]
id: CHEBI:37653
name: phosphoerythronic acid
synonym: "O-phosphonoerythronic acid" EXACT IUPAC_NAME [IUPAC:]
relationship: has_functional_parent CHEBI:37654
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" EXACT [ChemIDplus:]
synonym: "2,3,4-trihydroxy-(threo)-butanoic acid" EXACT [ChemIDplus:]
synonym: "rel-(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O5" RELATED FORMULA [ChEBI:]
xref: Beilstein:1722842 "Beilstein Registry Number"
xref: Beilstein:8036290 "Beilstein Registry Number"
xref: ChemIDplus:3909-12-4 "CAS Registry Number"
is_a: CHEBI:49060

[Term]
id: CHEBI:15908
name: L-threonic acid
alt_id: CHEBI:21402
alt_id: CHEBI:13174
alt_id: CHEBI:9573
def: "A threonic acid that has formula C4H8O5." []
synonym: "L-threonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3,4-trihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threonate" EXACT [ChEBI:]
synonym: "L-threonic acid" EXACT [UniProt:]
synonym: "Threonate" EXACT [KEGG COMPOUND:]
synonym: "L-Threonate" EXACT [KEGG COMPOUND:]
synonym: "C4H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-BOCVKINDDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722841 "Beilstein Registry Number"
xref: ChemIDplus:7306-96-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01620 "KEGG COMPOUND"
xref: KEGG COMPOUND:7306-96-9 "CAS Registry Number"
is_a: CHEBI:26984
relationship: is_enantiomer_of CHEBI:49059


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-ZHSOUUHVDL" EXACT InChIKey [ChEBI:]
xref: MSDchem:DER "MSDchem"
relationship: has_functional_parent CHEBI:15908
is_a: CHEBI:49064
relationship: is_enantiomer_of CHEBI:49069

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPIJQSOTBSSVTP-MHATVNLVDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722838 "Beilstein Registry Number"
is_a: CHEBI:26984
relationship: is_enantiomer_of CHEBI:15908
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 acid" EXACT [ChEBI:]
synonym: "aldaric acids" 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" EXACT [ChEBI:]
is_a: CHEBI:22290

[Term]
id: CHEBI:33872
name: allaric acids
is_a: CHEBI:24577

[Term]
id: CHEBI:22285
name: allaric acid
def: "An allaric acid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-PKMSONKKDR" EXACT 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" EXACT [ChemIDplus:]
synonym: "tetrahydroxyadipic acid" EXACT [ChemIDplus:]
synonym: "glucaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucaric acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O8" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:25525-21-7 "CAS Registry Number"
xref: Beilstein:1728123 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00767 "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:19429
alt_id: CHEBI:1227
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" EXACT [ChEBI:]
synonym: "2-O-Caffeoylglucarate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMIXKOJEIRRAJW-UXXGUEEKDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03062 "KEGG COMPOUND"
is_a: CHEBI:33797
relationship: has_functional_parent CHEBI:17301


[Term]
id: CHEBI:17849
name: glucarolactone
alt_id: CHEBI:5394
alt_id: CHEBI:14312
alt_id: CHEBI:24259
synonym: "glucarolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucarolactone" EXACT [KEGG COMPOUND:]
synonym: "glucarolactone" EXACT [UniProt:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02152 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17301
is_a: CHEBI:37426

[Term]
id: CHEBI:16025
name: O-sinapoylglucarolactone
alt_id: CHEBI:12698
alt_id: CHEBI:21974
alt_id: CHEBI:7703
relationship: has_functional_parent CHEBI:17849

[Term]
id: CHEBI:16681
name: O-sinapoylglucaric acid
alt_id: CHEBI:7702
alt_id: CHEBI:12697
alt_id: CHEBI:21973
synonym: "O-Sinapoylglucarate" EXACT [KEGG COMPOUND:]
synonym: "O-sinapoylglucaric acid" EXACT [UniProt:]
synonym: "C17H20O12" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02866 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17301
relationship: has_functional_parent CHEBI:15714
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: "A O-sinapoyl-D-glucaric acid that has formula C17H20O12." []
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: "[H][C@@](O)(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OC(=O)\\C=C\\c1cc(OC)c(O)c(OC)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQQYFEOTBHJJDK-LOHOQNEODV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46638


[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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "D-Glucaric acid" EXACT [KEGG COMPOUND:]
synonym: "L-Gularic acid" EXACT [KEGG COMPOUND:]
synonym: "d-Saccharic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-FJHAVXJTDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-73-0 "CAS Registry Number"
xref: Beilstein:1728113 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:87-73-0 "CAS Registry Number"
xref: Gmelin:604332 "Gmelin Registry Number"
xref: KEGG COMPOUND:87-73-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00818 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:33801
relationship: is_enantiomer_of CHEBI:47537
is_a: CHEBI:17301

[Term]
id: CHEBI:17305
name: 2-dehydro-3-deoxy-D-glucaric acid
alt_id: CHEBI:1058
alt_id: CHEBI:19529
alt_id: CHEBI:11549
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" EXACT [KEGG COMPOUND:]
synonym: "2-dehydro-3-deoxy-D-glucarate" EXACT [ChEBI:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CC(=O)C(O)=O)[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-PIUVMVGMDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03921 "KEGG COMPOUND"
is_a: CHEBI:33797
relationship: has_functional_parent CHEBI:16002


[Term]
id: CHEBI:16369
name: 5-dehydro-4-deoxy-D-glucaric acid
alt_id: CHEBI:12117
alt_id: CHEBI:20561
alt_id: CHEBI:2048
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 [ChEBI:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CC(=O)C(O)=O)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUURPCHWPQNNGL-GVUYMLTKDI" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16002
relationship: is_conjugate_acid_of CHEBI:35453

[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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-SIDYPTGCDG" EXACT InChIKey [ChEBI:]
xref: MSDchem:LGT "MSDchem"
xref: Beilstein:1728120 "Beilstein Registry Number"
is_a: CHEBI:17301
relationship: is_enantiomer_of CHEBI:16002

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-QIEXGMBUDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24765
relationship: is_enantiomer_of CHEBI:21333
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-GFUAHKNDDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24765
relationship: is_enantiomer_of CHEBI:21041
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-YOHPJUGADE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728112 "Beilstein Registry Number"
is_a: CHEBI:25161
relationship: is_conjugate_acid_of CHEBI:21048
relationship: is_enantiomer_of CHEBI:21359

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-AAQMGSMADZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728121 "Beilstein Registry Number"
is_a: CHEBI:25161
relationship: is_conjugate_acid_of CHEBI:21358
relationship: is_enantiomer_of CHEBI:21049

[Term]
id: CHEBI:33875
name: altraric acids
synonym: "talaric acids" EXACT [ChEBI:]
is_a: CHEBI:24577

[Term]
id: CHEBI:26847
name: altraric acid
synonym: "talaric acid" EXACT [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" EXACT [IUPAC:]
synonym: "D-altraric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-talaric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-HXEFLCKXDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728115 "Beilstein Registry Number"
is_a: CHEBI:26847
relationship: is_conjugate_acid_of CHEBI:21100
relationship: is_enantiomer_of CHEBI:21398

[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" EXACT [IUPAC:]
synonym: "L-talaric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-LDKQUFRPDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728118 "Beilstein Registry Number"
is_a: CHEBI:26847
relationship: is_conjugate_acid_of CHEBI:21397
relationship: is_enantiomer_of CHEBI:21101

[Term]
id: CHEBI:24138
name: galactaric acids
is_a: CHEBI:24577

[Term]
id: CHEBI:30852
name: galactaric acid
alt_id: CHEBI:4130
alt_id: CHEBI:24137
alt_id: CHEBI:5250
def: "A galactaric acid that has formula C6H10O8." []
synonym: "meso-galactaric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido mucico" EXACT [ChEBI:]
synonym: "Galactarsaeure" EXACT [ChEBI:]
synonym: "Mucinsaeure" EXACT [ChEBI:]
synonym: "Galaktarsaeure" EXACT [ChEBI:]
synonym: "(2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido galactarico" EXACT [ChEBI:]
synonym: "Schleimsaeure" EXACT [ChemIDplus:]
synonym: "Mucic acid" EXACT [KEGG COMPOUND:]
synonym: "Galactaric acid" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSLZVSRJTYRBFB-DVERXFJDDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:526-99-8 "CAS Registry Number"
xref: ChemIDplus:1728117 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:526-99-8 "CAS Registry Number"
xref: Gmelin:165629 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01807 "KEGG COMPOUND"
xref: KEGG COMPOUND:526-99-8 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZRAOXRUPYISEN-UQXRSROKDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6772911 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03156 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30852
is_a: CHEBI:16590


[Term]
id: CHEBI:16590
name: O-feruloylgalactaric acid
alt_id: CHEBI:7684
alt_id: CHEBI:21953
alt_id: CHEBI:12690
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" EXACT [ChEBI:]
synonym: "O-Feruloylgalactarate" EXACT [KEGG COMPOUND:]
synonym: "C16H18O11" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03156 "KEGG COMPOUND"
is_a: CHEBI:52782
relationship: has_functional_parent CHEBI:30852

[Term]
id: CHEBI:25896
name: pentaric acid
synonym: "pentaric acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-PTSBZQARDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726876 "Beilstein Registry Number"
is_a: CHEBI:22592
relationship: is_conjugate_acid_of CHEBI:20909
relationship: is_enantiomer_of CHEBI:21226

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPTTZSYLTYJCPR-MQVJAXETDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726877 "Beilstein Registry Number"
is_a: CHEBI:22592
relationship: is_conjugate_acid_of CHEBI:21225
relationship: is_enantiomer_of CHEBI:20910

[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" EXACT [ChEBI:]
is_a: CHEBI:22290

[Term]
id: CHEBI:26849
name: tartaric acid
synonym: "uvic acid" EXACT [ChemIDplus:]
synonym: "(2R,3R)-rel-2,3-dihydroxybutanedioic acid," EXACT [ChemIDplus:]
synonym: "(R*,R*)-(+-)-2,3-dihydroxybutanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Vogesensaeure" EXACT [ChEBI:]
synonym: "acide tartrique" EXACT [ChEBI:]
synonym: "resolvable tartaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "racemic acid" EXACT [ChemIDplus:]
synonym: "(R*,R*)-2,3-dihydroxybutanedioic acid" EXACT [ChemIDplus:]
synonym: "paratartaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-Weinsaeure" EXACT [ChEBI:]
synonym: "racemische Weinsaeure" EXACT [ChEBI:]
synonym: "racemic tartaric acid" EXACT [ChemIDplus:]
synonym: "acido tartarico" EXACT [ChEBI:]
synonym: "(2RS,3RS)-tartaric acid" EXACT [ChemIDplus:]
synonym: "Traubensaeure" EXACT [ChemIDplus:]
synonym: "DL-tartaric acid" EXACT [ChemIDplus:]
synonym: "dl-tartaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O6" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:133-37-9 "CAS Registry Number"
xref: Gmelin:82691 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:133-37-9 "CAS Registry Number"
xref: Beilstein:6270431 "Beilstein Registry Number"
xref: Beilstein:1725148 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "(R,R)-(+)-tartaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Rechtsweinsaeure" EXACT [ChEBI:]
synonym: "(2R,3R)-2,3-Dihydroxybernsteinsaeure" EXACT [ChemIDplus:]
synonym: "(2R,3R)-2,3-dihydroxysuccinic acid" EXACT [ChEBI:]
synonym: "(+)-Weinsaeure" EXACT [ChEBI:]
synonym: "(+)-tartaric acid" EXACT [IUPAC:]
synonym: "(+)-L-tartaric acid" EXACT [ChemIDplus:]
synonym: "Weinsteinsaeure" EXACT [ChemIDplus:]
synonym: "(+)-(R,R)-tartaric acid" EXACT [ChemIDplus:]
synonym: "(2R,3R)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threaric acid" EXACT [IUPAC:]
synonym: "(R,R)-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "(2R,3R)-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "(+)-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "L-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "L(+)-TARTARIC ACID" EXACT [MSDchem:]
synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]([C@@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-IDFHPUPMDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4231301 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:87-69-4 "CAS Registry Number"
xref: Beilstein:1725147 "Beilstein Registry Number"
xref: Gmelin:82690 "Gmelin Registry Number"
xref: ChemIDplus:526-83-0 "CAS Registry Number"
xref: KEGG COMPOUND:87-69-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00898 "KEGG COMPOUND"
xref: ChemIDplus:87-69-4 "CAS Registry Number"
xref: MSDchem:TLA "MSDchem"
relationship: is_enantiomer_of CHEBI:15672
relationship: is_conjugate_acid_of CHEBI:35398
is_a: CHEBI:26849

[Term]
id: CHEBI:15672
name: D-tartaric acid
alt_id: CHEBI:446
alt_id: CHEBI:45873
alt_id: CHEBI:18806
def: "A tartaric acid that has formula C4H6O6." []
synonym: "D-(-)-tartaric acid" EXACT [ChemIDplus:]
synonym: "(2S,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-(S,S)-tartaric acid" EXACT [ChemIDplus:]
synonym: "(2S,3S)-(-)-tartaric acid" EXACT [ChemIDplus:]
synonym: "(-)-tartaric acid" EXACT [IUPAC:]
synonym: "Linksweinsaeure" EXACT [ChEBI:]
synonym: "(S,S)-(-)-tartaric acid" EXACT [ChemIDplus:]
synonym: "(-)-Weinsaeure" EXACT [ChEBI:]
synonym: "(2S,3S)-tartaric acid" EXACT [IUPAC:]
synonym: "D-threaric acid" EXACT [IUPAC:]
synonym: "(-)-D-tartaric acid" EXACT [ChemIDplus:]
synonym: "D-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "(2S,3S)-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "(S,S)-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "(-)-Tartaric acid" EXACT [KEGG COMPOUND:]
synonym: "D(-)-TARTARIC ACID" EXACT [MSDchem:]
synonym: "C4H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-DIZWFQAUDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725145 "Beilstein Registry Number"
xref: Beilstein:4666810 "Beilstein Registry Number"
xref: Gmelin:50225 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:147-71-7 "CAS Registry Number"
xref: KEGG COMPOUND:147-71-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02107 "KEGG COMPOUND"
xref: MSDchem:TAR "MSDchem"
xref: ChemIDplus:147-71-7 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:15671
relationship: is_conjugate_acid_of CHEBI:35399
is_a: CHEBI:26849

[Term]
id: CHEBI:15674
name: 2,3-dihydroxybutanedioic acid
alt_id: CHEBI:300071
alt_id: CHEBI:9404
def: "A tetraric acid that has formula C4H6O6." []
synonym: "2,3-dihydroxysuccinic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-AUDIXQRPCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:27021 "Gmelin Registry Number"
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:478552
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" EXACT [ChEBI:]
synonym: "(2R,3S)-rel-2,3-dihydroxybutanedioic acid" EXACT [ChemIDplus:]
synonym: "mesotartaric acid" EXACT [ChemIDplus:]
synonym: "(2R,3S)-2,3-dihydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-tartaric acid" EXACT [IUPAC:]
synonym: "erythraric acid" EXACT [IUPAC:]
synonym: "(2R,3S)-tartaric acid" EXACT [IUPAC:]
synonym: "meso-tartaric acid" EXACT [UniProt:]
synonym: "internally compensated tartaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Mesoweinsaeure" EXACT [ChEBI:]
synonym: "(R*,S*)-2,3-dihydroxybutanedioic acid" EXACT [ChemIDplus:]
synonym: "unresolvable tartaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "S,R MESO-TARTARIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEWJPZIEWOKRBE-UQZNBLRADB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:147-73-9 "CAS Registry Number"
xref: Beilstein:4666811 "Beilstein Registry Number"
xref: Beilstein:1725146 "Beilstein Registry Number"
xref: Gmelin:3214 "Gmelin Registry Number"
xref: MSDchem:SRT "MSDchem"
xref: ChemIDplus:147-73-9 "CAS Registry Number"
xref: KEGG COMPOUND:147-73-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00552 "KEGG COMPOUND"
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" EXACT [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" EXACT [ChEBI:]
synonym: "hexuronic acid" EXACT [ChEBI:]
is_a: CHEBI:27252

[Term]
id: CHEBI:17782
name: 5-dehydro-4-deoxy-D-glucuronic acid
alt_id: CHEBI:1821
alt_id: CHEBI:20357
def: "A hexuronic acid that has formula C6H8O6." []
synonym: "4-deoxy-L-threo-hex-5-ulosuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@]([H])(O)[C@@]([H])(O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMUGYKFHMJLTOU-QCZBANJBDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04053 "KEGG COMPOUND"
is_a: CHEBI:24592
relationship: is_conjugate_acid_of CHEBI:17117


[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
relationship: has_functional_parent CHEBI:15824

[Term]
id: CHEBI:4126
name: D-fructofuranuronic aicd
def: "A D-fructuronic acid that has formula C6H10O7." []
synonym: "D-lyxo-hex-5-ulofuranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Fructuronate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-PRSFCTSPDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00905 "KEGG COMPOUND"
is_a: CHEBI:20937
relationship: has_functional_parent CHEBI:37721

[Term]
id: CHEBI:47948
name: alpha-D-fructuronic acid
def: "A D-fructofuranuronic aicd that has formula C6H10O7." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-OUXLDAHLDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:7166676 "Beilstein Registry Number"
is_a: CHEBI:4126
relationship: has_functional_parent CHEBI:37720

[Term]
id: CHEBI:47949
name: beta-D-fructuronic acid
def: "A D-fructofuranuronic aicd that has formula C6H10O7." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTCIWUZVDIQTOW-GHPZUQBYDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7166677 "Beilstein Registry Number"
is_a: CHEBI:4126
relationship: has_functional_parent CHEBI:28645

[Term]
id: CHEBI:47950
name: keto-D-fructuronic acid
def: "A D-fructuronic acid that has formula C6H10O7." []
synonym: "keto-D-fructuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexanoic acid" EXACT [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
synonym: "OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-OETFOLNADC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726802 "Beilstein Registry Number"
is_a: CHEBI:20937
relationship: has_functional_parent CHEBI:48095

[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:]
xref: KEGG COMPOUND:C02273 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Digalacturonic acid" RELATED [ChemIDplus:]
synonym: "4-O-alpha-D-Galactopyranuronosyl-alpha-D-galactopyranuronic acid" EXACT [ChemIDplus:]
synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" EXACT [ChEBI:]
synonym: "(alpha-D-galactopyranosyluronic acid)-(1->4)-alpha-D-galactopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIGALACTURONIC ACID" EXACT [MSDchem:]
synonym: "4-O-alpha-D-galactopyranuronosyl-alpha-D-galactopyranuronic acid" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGSYEZFZPOZFNC-JHAXHISZDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28144-27-6 "CAS Registry Number"
xref: MSDchem:AD0 "MSDchem"
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:]
xref: KEGG COMPOUND:14982-50-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08348 "KEGG COMPOUND"
is_a: CHEBI:33808
relationship: is_conjugate_acid_of CHEBI:24175

[Term]
id: CHEBI:18024
name: D-galacturonic acid
alt_id: CHEBI:20978
alt_id: CHEBI:20976
synonym: "D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galacturonic acids" EXACT [ChEBI:]
synonym: "D-galacturonate" RELATED [ChEBI:]
synonym: "C6H10O7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:12952
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
relationship: has_functional_parent CHEBI:18024

[Term]
id: CHEBI:4153
name: D-galactopyranuronic acid
def: "A D-galacturonic acid that has formula C6H10O7." []
synonym: "D-Galacturonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-IUYBUXKMDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1427739 "Beilstein Registry Number"
xref: KEGG COMPOUND:685-73-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00333 "KEGG COMPOUND"
xref: CiteXplore:7540499 "PubMed citation"
xref: Gmelin:1421108 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-GEINSNLXDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1285547 "Beilstein Registry Number"
xref: Gmelin:1221534 "Gmelin Registry Number"
xref: MSDchem:ADA "MSDchem"
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:11293
alt_id: CHEBI:680
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" EXACT [KEGG COMPOUND:]
synonym: "D-Galacturonate 1-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-DFKNUIEVDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04037 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33885
is_a: CHEBI:35139


[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)" EXACT [ChemIDplus:]
synonym: "uridine 5'-[3-(alpha-D-galactopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDPgalacturonate" EXACT [KEGG COMPOUND:]
synonym: "UDP-D-galacturonate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,24,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-LYUPKRPEDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50722-58-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00617 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33885
is_a: CHEBI:13488


[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:]
relationship: has_functional_parent CHEBI:33885
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-SOKNTKPSDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1427743 "Beilstein Registry Number"
xref: Beilstein:8136236 "Beilstein Registry Number"
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 galacturonic acid that has formula C16H24N2O17P2." []
synonym: "thymidine 5'-[3-(D-galactopyranosyluronic acid) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-galacturonic acid" EXACT [UniProt:]
synonym: "dTDP-D-galacturonate" EXACT [KEGG COMPOUND:]
synonym: "C16H24N2O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CN([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)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,24,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNUWWHMCMPDGLG-KFUJRMTLDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03034 "KEGG COMPOUND"
is_a: CHEBI:33808
relationship: has_functional_parent CHEBI:4153

is_a: CHEBI:23557

[Term]
id: CHEBI:47962
name: aldehydo-D-galacturonic acid
def: "A D-galacturonic acid that has formula C6H10O7." []
synonym: "aldehydo-D-galacturonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aldehydo-D-galacturonic acid" EXACT [UniProt:]
synonym: "(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-WTWMHTDIDT" EXACT InChIKey [ChEBI:]
xref: Gmelin:465146 "Gmelin Registry Number"
xref: Beilstein:1727087 "Beilstein Registry Number"
xref: ChemIDplus:685-73-4 "CAS Registry Number"
is_a: CHEBI:18024

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-LSFQKALGDR" EXACT 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:20291
alt_id: CHEBI:1768
alt_id: CHEBI:11934
def: "A 4-(4-deoxy-D-gluc-4-enosyluronic acid)-D-galacturonic acid that has formula C12H16O12." []
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" EXACT [KEGG COMPOUND:]
synonym: "4-(4-deoxy-beta-D-gluc-4-enuronosyl)-D-galacturonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-UYGOVOHMDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04733 "KEGG COMPOUND"
is_a: CHEBI:35333


[Term]
id: CHEBI:27450
name: 4-(4-deoxy-alpha-D-gluc-4-enosyluronic acid)-D-galacturonic acid
alt_id: CHEBI:28551
alt_id: CHEBI:1769
alt_id: CHEBI:1767
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-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" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLVVMXFNKAHVEZ-DVEACHNEDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06118 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "Glukuronsaeure" EXACT [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" EXACT [ChEBI:]
synonym: "D-glucuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glukuronsaeure" EXACT [ChEBI:]
synonym: "Glucuronic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O7" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:6556-12-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00191 "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" EXACT [ChEBI:]
synonym: "1,2-beta-D-Glucuronosyl-D-glucuronate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMNADAQGVSDVMI-ZRTRBTQQDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04354 "KEGG COMPOUND"
is_a: CHEBI:33886
relationship: has_functional_parent CHEBI:4178
is_a: CHEBI:24405


[Term]
id: CHEBI:35145
name: D-glucuronic acid 1-phosphate
def: "An uronic acid phosphate that has formula C6H11O10P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-XGWVEQMSDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35139
relationship: is_conjugate_acid_of CHEBI:28547
relationship: has_functional_parent CHEBI:4178

[Term]
id: CHEBI:16787
name: 1-phospho-alpha-D-glucuronic acid
alt_id: CHEBI:19090
alt_id: CHEBI:681
alt_id: CHEBI:11294
def: "A D-glucuronic acid 1-phosphate that has formula C6H11O10P." []
synonym: "1-O-phosphono-alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Phospho-alpha-D-glucuronate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIQDYKMWENWVQJ-KIJVUWRODH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01195 "KEGG COMPOUND"
is_a: CHEBI:33886
is_a: CHEBI:35145
relationship: has_functional_parent CHEBI:42717


[Term]
id: CHEBI:18268
name: D-glucurono-6,3-lactone
alt_id: CHEBI:21018
alt_id: CHEBI:12976
alt_id: CHEBI:4181
def: "A glucuronolactone that has formula C6H8O6." []
synonym: "D-Glucofuranuronic acid, gamma-lactone" EXACT [ChemIDplus:]
synonym: "Glucurolactone" EXACT [ChemIDplus:]
synonym: "D-Glucuronic acid lactone" EXACT [ChemIDplus:]
synonym: "D-glucurono-6,3-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucurono-3,6-lactone" EXACT [UniProt:]
synonym: "D-Glucurono-3,6-lactone" EXACT [KEGG COMPOUND:]
synonym: "D-Glucurone" EXACT [KEGG COMPOUND:]
synonym: "Glucurone" EXACT [KEGG COMPOUND:]
synonym: "D-Glucuronolactone" EXACT [KEGG COMPOUND:]
synonym: "Glucofuranurono-6,3-lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYUXSRADSPPKRZ-SKNVOMKLBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32449-92-6 "CAS Registry Number"
xref: KEGG COMPOUND:32449-92-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02670 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:4178
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBQGSJDKHSBLDG-MBMOQRBOBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03387 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:4178
is_a: CHEBI:24301

[Term]
id: CHEBI:47952
name: D-glucopyranuronic acid
alt_id: CHEBI:599823
def: "A D-glucuronic acid that has formula C6H10O7." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-LSOUCRRFDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1427741 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00191 "KEGG COMPOUND"
xref: CiteXplore:7540499 "PubMed citation"
xref: Gmelin:397418 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "alpha-D-glucopyranuronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O7" RELATED FORMULA [MSDchem:]
synonym: "O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-QVXLFJONDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1285548 "Beilstein Registry Number"
xref: Gmelin:397419 "Gmelin Registry Number"
xref: MSDchem:GCU "MSDchem"
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
alt_id: CHEBI:477495
def: "A UDP-sugar that has formula C15H22N2O18P2." []
synonym: "uridine diphosphate glucuronic acid" EXACT [ChemIDplus:]
synonym: "uridine 5'-[3-(alpha-D-glucopyranuronosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID" EXACT [MSDchem:]
synonym: "UDP-glucuronate" EXACT [KEGG COMPOUND:]
synonym: "UDP-D-glucuronate" EXACT [KEGG COMPOUND:]
synonym: "UDPglucuronate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,24,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-ZFYVRZCLDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:78881 "Beilstein Registry Number"
xref: ChemIDplus:2616-64-0 "CAS Registry Number"
xref: MSDchem:UGA "MSDchem"
xref: KEGG COMPOUND:C00167 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:42717
is_a: CHEBI:17297


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-22,30,33,35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-KQOMRQQDDP" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17200
relationship: is_conjugate_acid_of CHEBI:58745
is_a: CHEBI:17297

[Term]
id: CHEBI:28860
name: beta-D-glucuronic acid
alt_id: CHEBI:21016
alt_id: CHEBI:10395
alt_id: CHEBI:40973
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-TYFMVAACDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1427744 "Beilstein Registry Number"
xref: Gmelin:2497864 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08350 "KEGG COMPOUND"
xref: MSDchem:BDP "MSDchem"
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" EXACT [ChEBI:]
synonym: "methyl beta-D-glucuronoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl-beta-D-glucuronoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOFXVYGDIRCHEQ-QKQWQTAXDT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16937053 "PubMed citation"
is_a: CHEBI:24298
relationship: has_functional_parent CHEBI:28860

[Term]
id: CHEBI:17831
name: heparosan-N-sulfate D-glucuronic acid
alt_id: CHEBI:24509
alt_id: CHEBI:5668
alt_id: CHEBI:14391
synonym: "poly[(1->4)-beta-D-glucuronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" EXACT [IUBMB:]
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" EXACT [KEGG COMPOUND:]
synonym: "heparosan-N-sulfate D-glucuronate" EXACT [UniProt:]
synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04196 "KEGG COMPOUND"
is_a: CHEBI:35721
is_a: CHEBI:33886
is_a: CHEBI:47952


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-YFOPAAAVDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727083 "Beilstein Registry Number"
xref: ChemIDplus:6556-12-3 "CAS Registry Number"
xref: Beilstein:2050314 "Beilstein Registry Number"
xref: Gmelin:1876650 "Gmelin Registry Number"
is_a: CHEBI:4178
relationship: has_functional_parent CHEBI:42758

[Term]
id: CHEBI:50923
name: 5-deoxy-D-glucuronic acid
def: "A glucuronic acid that has formula C6H10O6." []
synonym: "5-Deoxy glucuronic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPITTXOWHLWIEK-BCDUKREYDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16737 "KEGG COMPOUND"
is_a: CHEBI:33886
relationship: has_functional_parent CHEBI:4178


[Term]
id: CHEBI:52775
name: UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid
def: "A UDP-amino sugar that has formula C17H25N3O18P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,27,30,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-CGKIOMAKDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04573 "KEGG COMPOUND"
is_a: CHEBI:35262
relationship: has_functional_parent CHEBI:4178
relationship: is_conjugate_acid_of CHEBI:15886


[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" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Retinoyl-beta-glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTGFYEHKPMOVNE-OEIJKLLJDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:401-10-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11061 "KEGG COMPOUND"
is_a: CHEBI:33886
relationship: has_functional_parent CHEBI:15367

[Term]
id: CHEBI:22872
name: (glucosyluronic acid)bilirubin
synonym: "(glucosyluronic acid)bilirubins" EXACT [ChEBI:]
synonym: "bilirubin glucuronosides" EXACT [ChEBI:]
is_a: CHEBI:33886

[Term]
id: CHEBI:18392
name: bis(beta-glucosyluronic acid)bilirubin
alt_id: CHEBI:22871
alt_id: CHEBI:22873
alt_id: CHEBI:13899
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" EXACT [UniProt:]
synonym: "Bilirubin-bisglucuronoside" EXACT [KEGG COMPOUND:]
synonym: "Bilirubin beta-diglucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h48-49,60,62H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCJLWMXOOYZBTH-TUZHDNGPDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17459-92-6 "CAS Registry Number"
xref: KEGG COMPOUND:17459-92-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05787 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Bilirubin glucuronate" EXACT [ChemIDplus:]
synonym: "Bilirubin-glucuronoside" EXACT [KEGG COMPOUND:]
synonym: "Bilirubin monoglucuronide" EXACT [KEGG COMPOUND:]
synonym: "bilirubin-glucuronoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h42-44,52H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARBDURHEPGRPSR-PATXOSRYDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27071-67-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03374 "KEGG COMPOUND"
xref: KEGG COMPOUND:27071-67-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-IBOZAKBIDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1986-15-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06477 "KEGG COMPOUND"
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:21341
alt_id: CHEBI:6252
def: "An iduronic acid that has formula C6H10O7." []
synonym: "L-iduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ido-hexuronic acid" EXACT [ChEBI:]
synonym: "L-Iduronic acid" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-WAWNUFGVDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06472 "KEGG COMPOUND"
xref: KEGG COMPOUND:2073-35-0 "CAS Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "2-O-sulfo-L-iduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iduronate 2-sulfate" EXACT [ChemIDplus:]
synonym: "L-Iduronate 2-sulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PURMPUDWXOWORS-BMEMDDIDDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03126 "KEGG COMPOUND"
is_a: CHEBI:24589
relationship: has_functional_parent CHEBI:28481

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-RDBHTDEBDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2213581 "Beilstein Registry Number"
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMOLEFTQBMNLQ-FOWWPEFXDO" EXACT InChIKey [ChEBI:]
xref: MSDchem:IDR "MSDchem"
is_a: CHEBI:47903

[Term]
id: CHEBI:17174
name: heparosan N-sulfate L-iduronic acid
alt_id: CHEBI:14392
alt_id: CHEBI:5669
alt_id: CHEBI:24510
synonym: "poly[(1->4)-(alpha-L-idopyranosyluronic acid)-(1->4)-2-deoxy-2-sulfoamino-alpha-D-glucopyranosyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(1->4)-alpha-L-iduronosyl-(1->4)-N-sulfo-alpha-D-glucosaminyl]" EXACT [IUBMB:]
synonym: "heparosan-N-sulfate L-iduronate" EXACT [UniProt:]
synonym: "Heparosan-N-sulfate L-iduronate" EXACT [KEGG COMPOUND:]
synonym: "(C12H19NO13S)n" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04073 "KEGG COMPOUND"
is_a: CHEBI:35721
relationship: has_functional_parent CHEBI:47903
is_a: CHEBI:33897


[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 [KEGG COMPOUND:]
synonym: "[H][C@@](O)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJILQKETJEXLJ-AWZRZLTQDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1986-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:6906-37-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02024 "KEGG COMPOUND"
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: "[H][C@@](O)(C(O)=O)[C@]([H])(O)[C@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZSRJDGCGRAUAR-JLWMHZCLDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26845
relationship: is_conjugate_acid_of CHEBI:17886

[Term]
id: CHEBI:33807
name: penturonic acid
synonym: "penturonic acid" EXACT [ChEBI:]
synonym: "penturonic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQUZNVATTCZTQO-KIKUFUTHDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725519 "Beilstein Registry Number"
is_a: CHEBI:33550

[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" EXACT [ChEBI:]
synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mur" EXACT [JCBN:]
synonym: "2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT [JCBN:]
synonym: "muramic acid" EXACT [JCBN:]
synonym: "3-O-alpha-carboxyethyl-D-glucosamine" EXACT [ChEBI:]
synonym: "2-amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" EXACT [ChEBI:]
synonym: "C9H17NO7" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:33986
relationship: has_functional_parent CHEBI:17315
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" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-O-D-1-carboxyethyl-2-deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "3-O-alpha-Carboxyethyl-D-glucosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSFSPUZXLOGKHJ-CWZBMXQODO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06470 "KEGG COMPOUND"
xref: KEGG COMPOUND:1114-41-6 "CAS Registry Number"
xref: Beilstein:2334586 "Beilstein Registry Number"
is_a: CHEBI:28118
relationship: has_functional_parent CHEBI:47977

[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" EXACT [JCBN:]
synonym: "MURAMIC ACID" EXACT [MSDchem:]
synonym: "2-amino-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSFSPUZXLOGKHJ-YQIRBLMXDF" EXACT InChIKey [ChEBI:]
xref: MSDchem:MUR "MSDchem"
xref: Beilstein:7689750 "Beilstein Registry Number"
is_a: CHEBI:7027
relationship: has_functional_parent CHEBI:28393

[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" EXACT [MSDchem:]
synonym: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-BPMSXNDIDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:6373636 "Beilstein Registry Number"
xref: MSDchem:AMU "MSDchem"
is_a: CHEBI:21615
relationship: has_functional_parent CHEBI:44312

[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" EXACT [ChEBI:]
synonym: "2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID" EXACT [MSDchem:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFEGYUMHFZOYIY-CCKQOLFADV" EXACT InChIKey [ChEBI:]
xref: MSDchem:AH0 "MSDchem"
xref: Beilstein:5094595 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:40729
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,15,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-QKHHUUDPDA" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:40729
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-FBXUYUBRDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:61633-75-8 "CAS Registry Number"
xref: Beilstein:3085879 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02713 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:28881
is_a: CHEBI:47965
relationship: has_functional_parent CHEBI:7027

[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" EXACT [MSDchem:]
synonym: "N-ACETYLMURAMIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNLRQHMNZILYPY-TYTIFKNIDC" EXACT InChIKey [ChEBI:]
xref: MSDchem:MUB "MSDchem"
xref: Beilstein:6068658 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSFSPUZXLOGKHJ-BMZDMAEJDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1714864 "Beilstein Registry Number"
is_a: CHEBI:7027
relationship: has_functional_parent CHEBI:44678

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZHZYDXMAKUKNS-JAAAYKPXDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:7762748 "Beilstein Registry Number"
xref: ChemIDplus:1114-41-6 "CAS Registry Number"
is_a: CHEBI:28118
relationship: has_functional_parent CHEBI:20993

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOARVSUSWULNDI-YKJOKYSSDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:7008215 "Beilstein Registry Number"
xref: ChemIDplus:10597-89-4 "CAS Registry Number"
is_a: CHEBI:47965
relationship: has_functional_parent CHEBI:47970

[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: "2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucose" EXACT [IUPAC:]
synonym: "acetylmuramic acid" EXACT [ChemIDplus:]
synonym: "C11H19NO8" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1856-93-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "MurNAc-6-P" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,15,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMEMTQKUEVNSPV-ZYJJREKVDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16698 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:47965
relationship: is_conjugate_acid_of CHEBI:58722
is_a: CHEBI:25432

[Term]
id: CHEBI:37696
name: carbohydrate acid ester
synonym: "carbohydrate acid esters" EXACT [ChEBI:]
is_a: CHEBI:23008
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:33720

[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: "An aldonate ester phosphate that has formula C4H9O6PS." []
synonym: "S-methyl (2R)-2-hydroxy-3-(phosphonooxy)propanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-methyl-3-phospho-1-thio-D-glycerate" EXACT [UniProt:]
synonym: "S-Methyl-3-phospho-1-thio-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "C4H9O6PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC(=O)[C@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSSDMJHMYISZJU-VUAFHJNLDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04399 "KEGG COMPOUND"
is_a: CHEBI:37696
is_a: CHEBI:37702
is_a: CHEBI:51277


[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" EXACT [UniProt:]
synonym: "S-Methyl-1-thio-D-glycerate" EXACT [KEGG COMPOUND:]
synonym: "C4H8O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC(=O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKHCZJYTWZIFMC-GSVOUGTGBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03804 "KEGG COMPOUND"
xref: Beilstein:1701892 "Beilstein Registry Number"
is_a: CHEBI:37696
is_a: CHEBI:51277

[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" EXACT [ChEBI:]
synonym: "(2xi)-D-glycero-D-gulo-heptonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWMLJOLKUYYJFJ-QRRVTDMGDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:59200
is_a: CHEBI:33720

[Term]
id: CHEBI:35742
name: tetracarboxylic acid
def: "An oxoacid containing four carboxy groups." []
synonym: "tetracarboxylic acids" EXACT [ChEBI:]
synonym: "C4H4O8R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:42191
name: ethylenediaminetetraacetic acid
alt_id: CHEBI:4735
alt_id: CHEBI:165917
alt_id: CHEBI:42189
def: "An ethylenediamine derivative that has formula C10H16N2O8." []
synonym: "edetic acid" EXACT INN [ChemIDplus:]
synonym: "Acide ethylenediaminetetracetique" EXACT [ChemIDplus:]
synonym: "acido edetico" EXACT INN [ChemIDplus:]
synonym: "acidum edeticum" EXACT INN [ChemIDplus:]
synonym: "acide edetique" EXACT 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)" EXACT [NIST Chemistry WebBook:]
synonym: "ethylenediaminetetraacetic acid" EXACT [IUPAC:]
synonym: "H4edta" EXACT [IUPAC:]
synonym: "Edetic acid" EXACT [KEGG COMPOUND:]
synonym: "EDTA" EXACT [KEGG COMPOUND:]
synonym: "{[-(BIS-CARBOXYMETHYL-AMINO)-ETHYL]-CARBOXYMETHYL-AMINO}-ACETIC ACID" EXACT [MSDchem:]
synonym: "C10H16N2O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15,17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCXVZYZYPLLWCC-RCPNDDNVCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1716295 "Beilstein Registry Number"
xref: DrugBank:DB00974 "DrugBank"
xref: KEGG COMPOUND:60-00-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00284 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:60-00-4 "CAS Registry Number"
xref: ChemIDplus:60-00-4 "CAS Registry Number"
xref: MSDchem:EDT "MSDchem"
relationship: has_role CHEBI:38161
relationship: has_role CHEBI:50247
relationship: has_role CHEBI:50249
is_a: CHEBI:35742
is_a: CHEBI:31577

[Term]
id: CHEBI:30740
name: ethylene glycol bis(2-aminoethyl)tetraacetic acid
alt_id: CHEBI:505836
def: "A tetracarboxylic acid that has formula C14H24N2O10." []
synonym: "EGTA" EXACT [ChemIDplus:]
synonym: "ethylene glycol-O,O'-bis(2-aminoethyl)-N,N,N',N'-tetraacetic acid" EXACT [ChEBI:]
synonym: "H4egta" EXACT [IUPAC:]
synonym: "Egtazic acid" EXACT [ChemIDplus:]
synonym: "[ethylenebis(oxyethylenenitrilo)]tetraacetic acid" EXACT [ChEBI:]
synonym: "2,2',2'',2'''-[ethane-1,2-diylbis(oxyethane-2,1-diylnitrilo)]tetraacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylene glycol bis(beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid" EXACT [ChEBI:]
synonym: "3,12-bis(carboxymethyl)-6,9-dioxa-3,12-diazatetradecanedioic acid" EXACT [ChemIDplus:]
synonym: "C14H24N2O10" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CCOCCOCCN(CC(O)=O)CC(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,19,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEFVIWRASFVYLL-RYTUFTNICY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1717370 "Beilstein Registry Number"
xref: ChemIDplus:67-42-5 "CAS Registry Number"
xref: Gmelin:234970 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "[4'-(9-anthryl)-2,2':6',2''-terpyridine-6,6''-diyl]bis(methylenenitrilo)tetrakis(acetic acid)" EXACT [ChEBI:]
synonym: "ATTA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45,47,49,51H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOFLZRMKTMLSMH-HESNJLFRCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:10230862 "Beilstein Registry Number"
xref: Gmelin:2398356 "Gmelin Registry Number"
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" EXACT [ChEBI:]
relationship: has_role CHEBI:25442
is_a: CHEBI:33308
is_a: CHEBI:35742
relationship: has_parent_hydride CHEBI:43619

[Term]
id: CHEBI:38221
name: fumonisin B1
def: "A fumonisin that has formula C34H59NO15." []
synonym: "Fumonisin B1" EXACT [ChemIDplus:]
synonym: "Macrofusine" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39,41,45,47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVBUBMSSQKOIBE-FMWQOTGJDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116355-83-0 "CAS Registry Number"
xref: LIPID MAPS:LMSP01080022 "LIPID MAPS instance"
is_a: CHEBI:38224

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38,40,44,46H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXDPXZQHTDAXOZ-OFLBFGMJDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116355-84-1 "CAS Registry Number"
xref: LIPID MAPS:LMSP01080023 "LIPID MAPS instance"
is_a: CHEBI:38224

[Term]
id: CHEBI:15438
name: coproporphyrinogen
alt_id: CHEBI:3878
alt_id: CHEBI:14019
alt_id: CHEBI:23387
synonym: "Coproporphyrinogen" EXACT [KEGG COMPOUND:]
synonym: "coproporphyrinogens" EXACT [ChEBI:]
synonym: "C36H44N4O8" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C02667 "KEGG COMPOUND"
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" EXACT [JCBN:]
synonym: "COPROPORPHYRIN I" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41,43,45,47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIUGGJKHYQIGNH-ADPVAKDMCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1208396 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05768 "KEGG COMPOUND"
xref: MSDchem:1CP "MSDchem"
is_a: CHEBI:15438

[Term]
id: CHEBI:15439
name: coproporphyrinogen III
alt_id: CHEBI:3880
alt_id: CHEBI:14020
alt_id: CHEBI:23386
alt_id: CHEBI:41560
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Coproporphyrinogen III" EXACT [KEGG COMPOUND:]
synonym: "coproporphyrinogen III" EXACT [UniProt:]
synonym: "COPROPORPHYRIN III" EXACT [MSDchem:]
synonym: "3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41,43,45,47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIUVHXTXUXOFEB-ADPVAKDMCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1208502 "Beilstein Registry Number"
xref: KEGG COMPOUND:2624-63-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03263 "KEGG COMPOUND"
xref: ChemIDplus:2624-63-7 "CAS Registry Number"
xref: MSDchem:CP3 "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "2-[[(2S)-1-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl] propan-2-yl]-(carboxymethyl)amino]acetic acid" EXACT [ChEBI:]
synonym: "N-4-(2,3-Bis(bis(carboxymethyl)amino)propyl)phenyl bromoacetamide" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,25,27,29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOQPQBGCWBEYEV-LCLRFTQGDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:7236603 "Beilstein Registry Number"
xref: ChemIDplus:81677-64-7 "CAS Registry Number"
is_a: CHEBI:50860
is_a: CHEBI:35742
relationship: has_role CHEBI:38161

[Term]
id: CHEBI:35743
name: pentacarboxylic acid
def: "An oxoacid containing five carboxy groups." []
synonym: "pentacarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:35739
name: pentetic acid
alt_id: CHEBI:146073
def: "A pentacarboxylic acid that has formula C14H23N3O10." []
synonym: "[[(carboxymethyl)imino]bis(1,2-ethanediylnitrilo)tetraacetic acid]" EXACT [IUPAC:]
synonym: "Complexon V" EXACT [ChemIDplus:]
synonym: "N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycine" EXACT [NIST Chemistry WebBook:]
synonym: "Titriplex V" EXACT [ChemIDplus:]
synonym: "N,N,N',N'',N''-diethylenetriaminepentaacetic acid" EXACT [IUPAC:]
synonym: "pentacarboxymethyldiethylenetriamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethylenetriaminepentacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pentetic acid" EXACT [ChemIDplus:]
synonym: "diethylenetriamine-N,N,N',N'',N''-pentaacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,4,7,7-diethylenetriaminepentaacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-bis{2-[bis(carboxymethyl)amino]ethyl}glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethylenetriaminepentaacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "H5dtpa" EXACT [IUPAC:]
synonym: "DTPA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18,20,22,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPCDCPDFJACHGM-CHRVJHJLCV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:67-43-6 "CAS Registry Number"
xref: ChemIDplus:67-43-6 "CAS Registry Number"
xref: Gmelin:41509 "Gmelin Registry Number"
xref: ChemIDplus:1810219 "Beilstein Registry Number"
is_a: CHEBI:35743
relationship: is_conjugate_acid_of CHEBI:35764

[Term]
id: CHEBI:24250
name: gibberellin
synonym: "gibberellins" EXACT [ChEBI:]
relationship: has_role CHEBI:26158
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36766
is_a: CHEBI:33575

[Term]
id: CHEBI:20858
name: C19-gibberellin
synonym: "C19-gibberellins" EXACT [ChEBI:]
is_a: CHEBI:24250

[Term]
id: CHEBI:28861
name: gibberellin A8
alt_id: CHEBI:1315
alt_id: CHEBI:19479
alt_id: CHEBI:11666
def: "A C19-gibberellin that has formula C19H24O7." []
synonym: "GA8" EXACT [ChEBI:]
synonym: "3beta-hydroxygibberellin A1" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Gibberellin A8" EXACT [KEGG COMPOUND:]
synonym: "gibberellin 8" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZRRJZYYGOOHRC-ATRHILQJDK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170005 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03579 "KEGG COMPOUND"
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:14304
alt_id: CHEBI:24235
alt_id: CHEBI:5341
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" EXACT [ChEBI:]
synonym: "Gibberellin 1" EXACT [KEGG COMPOUND:]
synonym: "Gibberellin A1" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLJLRLWOEMWYQK-UTKWDUDXDC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00859 "KEGG COMPOUND"
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:14307
alt_id: CHEBI:5345
alt_id: CHEBI:24239
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" EXACT [ChEBI:]
synonym: "Gibberellin 20" EXACT [KEGG COMPOUND:]
synonym: "Gibberellin A20" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXFPYCSNYOFUCH-WCCILQKXDI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170004 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02035 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "Gibberellinsaeure" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Gibberellic acid" EXACT [KEGG COMPOUND:]
synonym: "gibberellin 3" EXACT [ChEBI:]
synonym: "GA3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXORZMNAPKEEDV-UTKWDUDXDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77-06-5 "CAS Registry Number"
xref: Beilstein:54346 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104170002 "LIPID MAPS instance"
xref: KEGG COMPOUND:77-06-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01699 "KEGG COMPOUND"
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: "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: "(1R,2R,5S,8S,9S,10R,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: "C25H32O11" RELATED FORMULA [SUBMITTER:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUTOEZVIPGBMEA-PVNYGTHZDV" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C04070 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:28833

[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" EXACT [ChemIDplus:]
synonym: "2beta,4a-dihydroxy-1-methyl-8-methylene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid, 1,4a-lactone" EXACT [ChemIDplus:]
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 [KEGG COMPOUND:]
synonym: "GIBBERELLIN A4" EXACT [MSDchem:]
synonym: "gibberellin 4" EXACT [ChEBI:]
synonym: "C19H24O5" 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)CC[C@@]21OC3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSQSQJNRHICNNH-UIEGTMJDDR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170021 "LIPID MAPS instance"
xref: Beilstein:46820 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11864 "KEGG COMPOUND"
xref: KEGG COMPOUND:468-44-0 "CAS Registry Number"
xref: ChemIDplus:468-44-0 "CAS Registry Number"
xref: MSDchem:GA4 "MSDchem"
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" EXACT [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" EXACT [ChEBI:]
synonym: "gibberellin 7" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEEGHKWOBVVBTQ-UIEGTMJDDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170024 "LIPID MAPS instance"
xref: Beilstein:8359138 "Beilstein Registry Number"
xref: ChemIDplus:510-75-8 "CAS Registry Number"
xref: Beilstein:1439710 "Beilstein Registry Number"
xref: KEGG COMPOUND:510-75-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11867 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJDCBRZJXYBPFZ-MGVMVYHNDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5135673 "Beilstein Registry Number"
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:14306
alt_id: CHEBI:24238
def: "A beta-D-glucoside that has formula C25H36O11." []
synonym: "(1R,2R,5S,8S,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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTKQZMGIUAMURO-WGHPSOOWDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:36774

[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" EXACT [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 [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKBYHSYZKIAJDA-CZUFXQBEDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06096 "KEGG COMPOUND"
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" EXACT [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: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)CCC[C@@]21OC3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHVYWTXXZIFXDT-NNYKXDPQDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:427-77-0 "CAS Registry Number"
xref: Beilstein:4267721 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104170020 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11863 "KEGG COMPOUND"
is_a: CHEBI:25000
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:29467
name: 2,3-didehydro-gibberellin A9
synonym: "2,3-Dehydro-gibberellin A9" EXACT [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: "(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: "2,3-Didehydro-gibberellin A9" EXACT [KEGG COMPOUND:]
synonym: "C19H22O4" 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=CC[C@@]21OC3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJHXRWOUQCGQAV-NNYKXDPQDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11866 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0104170023 "LIPID MAPS instance"
xref: Beilstein:1398580 "Beilstein Registry Number"
xref: KEGG COMPOUND:2531-21-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:29605

[Term]
id: CHEBI:29602
name: gibberellin A6
def: "A C19-gibberellin that has formula C19H22O6." []
synonym: "Gibberellin A6" EXACT [KEGG COMPOUND:]
synonym: "GA6" EXACT [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: "[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNBWKKYPKJHUKD-UMEKFFSHDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:19147-78-5 "CAS Registry Number"
xref: Beilstein:4335073 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104170013 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11856 "KEGG COMPOUND"
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" EXACT [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 [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOWHLBOPCIHIHW-WCCILQKXDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170028 "LIPID MAPS instance"
xref: KEGG COMPOUND:561-56-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11871 "KEGG COMPOUND"
xref: Beilstein:1296940 "Beilstein Registry Number"
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" EXACT [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: "[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)C[C@@H](O)C[C@@]21OC3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHDWSDSMWJQURA-ATDILTFKDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4551965 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11865 "KEGG COMPOUND"
xref: KEGG COMPOUND:56978-14-4 "CAS Registry Number"
xref: LIPID MAPS:LMPR0104170022 "LIPID MAPS instance"
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" EXACT [ChEBI:]
synonym: "C19H24O6" 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@@H](O)C[C@@]21OC3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGZIQAJJXGRAJF-VVIAVPKEDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:32630-92-5 "CAS Registry Number"
xref: LIPID MAPS:LMPR0104170025 "LIPID MAPS instance"
xref: Beilstein:1440355 "Beilstein Registry Number"
xref: Beilstein:1440354 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11868 "KEGG COMPOUND"
is_a: CHEBI:25000
is_a: CHEBI:20858
is_a: CHEBI:38305

[Term]
id: CHEBI:20859
name: C20-gibberellin
synonym: "C20-gibberellins" EXACT [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" EXACT [ChEBI:]
synonym: "GA17" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUKMHZZVLPQAOX-RIQKNMIADR" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNCQCPQAMDQEBY-UVCXDHKGDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02034 "KEGG COMPOUND"
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:29591
alt_id: CHEBI:24240
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" EXACT [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 A24" EXACT [KEGG COMPOUND:]
synonym: "gibberellin 24" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQRSSHFHXYSOMF-BDNVUJMVDO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170018 "LIPID MAPS instance"
xref: KEGG COMPOUND:19427-32-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "GA28" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPZCOEDTKIYBEB-QLUFIXQRDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:20859
is_a: CHEBI:27093

[Term]
id: CHEBI:28211
name: gibberellin A44
alt_id: CHEBI:14308
alt_id: CHEBI:5347
alt_id: CHEBI:31651
alt_id: CHEBI:24245
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" EXACT [ChEBI:]
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: "(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: "Gibberellin 44" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSBJAONOPKRVRR-HVDUTYJADL" EXACT InChIKey [ChEBI:]
xref: Beilstein:6689821 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12308 "KEGG COMPOUND"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZEMYYICWZPENF-KMYCBEHMDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:5303959 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104170007 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06094 "KEGG COMPOUND"
xref: KEGG COMPOUND:51576-08-0 "CAS Registry Number"
is_a: CHEBI:20859
is_a: CHEBI:35692

[Term]
id: CHEBI:29601
name: gibberellin A53 aldehyde
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHEPJQQWDJWPJY-MZOODYDLDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11905 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0104170029 "LIPID MAPS instance"
xref: KEGG COMPOUND:85344-33-8 "CAS Registry Number"
xref: Beilstein:5121643 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27433

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "gibberellin 12" EXACT [ChEBI:]
synonym: "gibberellin A12" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJFQJDAESQJXTG-XZQYXRMXDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1164-45-0 "CAS Registry Number"
xref: LIPID MAPS:LMPR0104170014 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11857 "KEGG COMPOUND"
xref: KEGG COMPOUND:1164-45-0 "CAS Registry Number"
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: "(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: "2beta-hydroxy-1beta-methyl-8-methylidene-12-oxo-1alpha,4a-(methanooxymethano)-4aalpha,4bbeta-gibbane-10beta-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A37 open lactone" EXACT [KEGG COMPOUND:]
synonym: "GA37" EXACT [ChEBI:]
synonym: "C20H26O5" RELATED FORMULA [ChEBI:]
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)CC[C@@]21COC3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYXZQZMPZUEEML-UOQHCHIXDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11859 "KEGG COMPOUND"
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: "(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: "4a-formyl-2beta-hydroxy-1beta-methyl-8-methylidene-4aalpha,4bbeta-gibbane-1alpha,10beta-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gibberellin A36" EXACT [KEGG COMPOUND:]
synonym: "GA36" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZBLVVPDEDCVQA-RXHSSAIIDL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170019 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11862 "KEGG COMPOUND"
xref: KEGG COMPOUND:38076-57-2 "CAS Registry Number"
xref: Beilstein:2955378 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Gibberellin A15 open lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZGXVFYTKTWKCU-BDNVUJMVDL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170017 "LIPID MAPS instance"
xref: KEGG COMPOUND:88373-66-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11860 "KEGG COMPOUND"
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" EXACT [ChEBI:]
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: "Gibberellin A14" EXACT [KEGG COMPOUND:]
synonym: "GA14" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJEWNTGSXKRWKA-RGJQRSQTDA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170015 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11858 "KEGG COMPOUND"
xref: KEGG COMPOUND:429678-85-3 "CAS Registry Number"
is_a: CHEBI:35692
is_a: CHEBI:20859

[Term]
id: CHEBI:29589
name: gibberellin A14 aldehyde
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMDYUWHAQBYOMU-MVTJUOJZDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:35470-76-9 "CAS Registry Number"
xref: LIPID MAPS:LMPR0104170010 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11853 "KEGG COMPOUND"
xref: Beilstein:2706728 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:29588

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXEUUXHMKSPQAI-UVCXDHKGDI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104170008 "LIPID MAPS instance"
xref: KEGG COMPOUND:88373-65-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06095 "KEGG COMPOUND"
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" EXACT [IUPAC:]
relationship: is_substituent_group_from CHEBI:33575
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" EXACT [ChEBI:]
synonym: "univalent acyl group" EXACT [ChEBI:]
synonym: "univalent carboacyl groups" EXACT [ChEBI:]
is_a: CHEBI:37838

[Term]
id: CHEBI:40574
name: acetyl group
alt_id: CHEBI:22190
alt_id: CHEBI:40569
synonym: "acetal group" EXACT [ChEBI:]
synonym: "-C(O)CH3" EXACT [ChEBI:]
synonym: "1-oxoethanido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CO-" EXACT [IUPAC:]
synonym: "acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac" RELATED [IUPAC:]
synonym: "ethanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACETYL GROUP" EXACT [MSDchem:]
synonym: "C2H3O" RELATED FORMULA [ChEBI:]
xref: MSDchem:ACE "MSDchem"
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:15366

[Term]
id: CHEBI:17093
name: acetyl-[acyl-carrier protein]
alt_id: CHEBI:13713
alt_id: CHEBI:2409
synonym: "acetyl-[acyl-carrier protein]" EXACT [UniProt:]
synonym: "Acetyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C2H3OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C03939 "KEGG COMPOUND"
is_a: CHEBI:16018
relationship: has_part CHEBI:40574

[Term]
id: CHEBI:22487
name: alpha-aminoacyl group
def: "An alpha-aminoacyl group is an acyl group formed by loss of OH from the carboxy group of an alpha-amino acid." []
synonym: "alpha-aminoacyl groups" EXACT [ChEBI:]
synonym: "aminoacyl group" EXACT [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:33704

[Term]
id: CHEBI:22280
name: alanyl group
synonym: "2-aminopropionyl" EXACT [ChEBI:]
synonym: "2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alanyl" RELATED [JCBN:]
synonym: "C3H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:16449

[Term]
id: CHEBI:32433
name: L-alanyl group
synonym: "(2S)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alanyl" RELATED [JCBN:]
synonym: "Ala-" EXACT [JCBN:]
synonym: "C3H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22280
relationship: is_enantiomer_of CHEBI:32437
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16977

[Term]
id: CHEBI:32437
name: D-alanyl group
synonym: "(2R)-2-aminopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alanyl" RELATED [JCBN:]
synonym: "D-Ala-" EXACT [JCBN:]
synonym: "C3H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22280
relationship: is_enantiomer_of CHEBI:32433
relationship: is_substituent_group_from CHEBI:15570

[Term]
id: CHEBI:22445
name: alpha-aspartyl group
synonym: "alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspart-1-yl" EXACT [IUPAC:]
synonym: "2-amino-3-carboxypropanoyl" EXACT [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:22660

[Term]
id: CHEBI:32462
name: L-alpha-aspartyl group
synonym: "L-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspart-1-yl" EXACT [IUPAC:]
synonym: "(2S)-2-amino-3-carboxypropanoyl" EXACT [IUPAC:]
synonym: "Asp-" EXACT [JCBN:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22445
relationship: is_enantiomer_of CHEBI:32466
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:17053

[Term]
id: CHEBI:32466
name: D-alpha-aspartyl group
synonym: "D-Asp-" RELATED [JCBN:]
synonym: "(2R)-2-amino-3-carboxypropanoyl" EXACT [IUPAC:]
synonym: "D-alpha-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-aspart-1-yl" EXACT [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22445
relationship: is_enantiomer_of CHEBI:32462

[Term]
id: CHEBI:22453
name: alpha-glutamyl group
synonym: "2-amino-4-carboxybutanoyl" EXACT [IUPAC:]
synonym: "alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutam-1-yl" EXACT [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:18237

[Term]
id: CHEBI:46855
name: L-alpha-glutamyl group
alt_id: CHEBI:42952
alt_id: CHEBI:32473
synonym: "L-glutam-1-yl" EXACT [IUPAC:]
synonym: "Glu-" EXACT [JCBN:]
synonym: "L-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-carboxybutanoyl" EXACT [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
xref: MSDchem:GLU_LSN3 "MSDchem"
is_a: CHEBI:22453
relationship: is_enantiomer_of CHEBI:32479
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16015

[Term]
id: CHEBI:32479
name: D-alpha-glutamyl group
synonym: "(2R)-2-amino-4-carboxybutanoyl" EXACT [IUPAC:]
synonym: "D-glutam-1-yl" EXACT [IUPAC:]
synonym: "D-Glu-" EXACT [JCBN:]
synonym: "D-alpha-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22453
relationship: is_enantiomer_of CHEBI:46855
relationship: is_substituent_group_from CHEBI:15966

[Term]
id: CHEBI:26380
name: pteroylglutamyl group
synonym: "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-gamma-L-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "folyl group" EXACT [ChEBI:]
synonym: "C19H18N7O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487

[Term]
id: CHEBI:25987
name: phenylalanyl group
synonym: "phenylalanyl" EXACT [JCBN:]
synonym: "2-amino-3-phenylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:28044

[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-" EXACT [JCBN:]
synonym: "C9H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25987
relationship: is_enantiomer_of CHEBI:32500
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:17295

[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-" EXACT [JCBN:]
synonym: "C9H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25987
relationship: is_enantiomer_of CHEBI:32496
relationship: is_substituent_group_from CHEBI:16998

[Term]
id: CHEBI:46740
name: glycyl group
alt_id: CHEBI:42916
alt_id: CHEBI:24411
synonym: "aminoacetyl" EXACT [IUPAC:]
synonym: "Gly-" EXACT [JCBN:]
synonym: "H2N-CH2-CO-" EXACT [IUPAC:]
synonym: "glycyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO" RELATED FORMULA [ChEBI:]
xref: MSDchem:GLY_LSN3 "MSDchem"
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:15428
is_a: CHEBI:33716

[Term]
id: CHEBI:37906
name: histidyl group
alt_id: CHEBI:24602
alt_id: CHEBI:24603
synonym: "2-amino-3-(1H-imidazol-4-yl)propanoyl" EXACT [IUPAC:]
synonym: "histidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:27570

[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-" EXACT [JCBN:]
synonym: "C6H8N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37906
relationship: is_enantiomer_of CHEBI:32522
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:15971

[Term]
id: CHEBI:32522
name: D-histidyl group
synonym: "D-His-" EXACT [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
relationship: is_enantiomer_of CHEBI:32514
relationship: is_substituent_group_from CHEBI:27947

[Term]
id: CHEBI:37905
name: isoleucyl group
alt_id: CHEBI:30773
alt_id: CHEBI:24900
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
relationship: is_substituent_group_from CHEBI:24898

[Term]
id: CHEBI:32606
name: L-isoleucyl group
synonym: "L-isoleucyl" RELATED [JCBN:]
synonym: "(2S,3S)-2-amino-3-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ile-" EXACT [JCBN:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37905
relationship: is_enantiomer_of CHEBI:32610
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:17191

[Term]
id: CHEBI:32610
name: D-isoleucyl group
synonym: "D-Ile-" EXACT [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
relationship: is_enantiomer_of CHEBI:32606
relationship: is_substituent_group_from CHEBI:27730

[Term]
id: CHEBI:37903
name: lysyl group
alt_id: CHEBI:30777
alt_id: CHEBI:25096
synonym: "2,6-diaminohexanoyl" EXACT [IUPAC:]
synonym: "lysyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:25094

[Term]
id: CHEBI:32553
name: L-lysyl group
synonym: "(2S)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-lysyl" RELATED [JCBN:]
synonym: "Lys-" EXACT [JCBN:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37903
relationship: is_enantiomer_of CHEBI:32559
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:18019

[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:]
relationship: is_substituent_group_from CHEBI:50038
relationship: has_functional_parent CHEBI:32553
is_a: CHEBI:24433

[Term]
id: CHEBI:32559
name: D-lysyl group
synonym: "D-lysyl" EXACT [JCBN:]
synonym: "D-Lys-" EXACT [JCBN:]
synonym: "(2R)-2,6-diaminohexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37903
relationship: is_enantiomer_of CHEBI:32553
relationship: is_substituent_group_from CHEBI:16855

[Term]
id: CHEBI:37904
name: leucyl group
alt_id: CHEBI:30774
alt_id: CHEBI:25019
synonym: "leucyl" RELATED [JCBN:]
synonym: "2-amino-4-methylpentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:25017

[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-" EXACT [JCBN:]
synonym: "C6H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37904
relationship: is_enantiomer_of CHEBI:32625
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:15603

[Term]
id: CHEBI:32625
name: D-leucyl group
synonym: "D-Leu-" EXACT [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
relationship: is_enantiomer_of CHEBI:32621
relationship: is_substituent_group_from CHEBI:28225

[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
relationship: is_substituent_group_from CHEBI:22653

[Term]
id: CHEBI:50348
name: L-asparaginyl group
alt_id: CHEBI:40943
alt_id: CHEBI:32652
synonym: "ASPARAGINE" RELATED [MSDchem:]
synonym: "L-asparaginyl" RELATED [JCBN:]
synonym: "(2S)-2,4-diamino-4-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Asn-" EXACT [JCBN:]
synonym: "C4H7N2O2" RELATED FORMULA [ChEBI:]
xref: MSDchem:ASN_LSN3 "MSDchem"
is_a: CHEBI:22656
relationship: is_enantiomer_of CHEBI:32653
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:17196

[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
relationship: is_enantiomer_of CHEBI:50348
relationship: is_substituent_group_from CHEBI:28159

[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
relationship: is_substituent_group_from CHEBI:26271

[Term]
id: CHEBI:32865
name: L-prolyl group
synonym: "L-prolyl" RELATED [JCBN:]
synonym: "Pro-" EXACT [JCBN:]
synonym: "(2S)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26274
relationship: is_enantiomer_of CHEBI:32869
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:17203

[Term]
id: CHEBI:32869
name: D-prolyl group
synonym: "D-prolyl" RELATED [JCBN:]
synonym: "D-Pro-" EXACT [ChEBI:]
synonym: "(2R)-pyrrolidine-2-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26274
relationship: is_enantiomer_of CHEBI:32865
relationship: is_substituent_group_from CHEBI:16313

[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
relationship: is_substituent_group_from CHEBI:28300

[Term]
id: CHEBI:32667
name: L-glutaminyl group
synonym: "L-glutaminyl" RELATED [JCBN:]
synonym: "Gln-" EXACT [JCBN:]
synonym: "(2S)-2,5-diamino-5-oxopentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24320
relationship: is_enantiomer_of CHEBI:32674
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:18050

[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-" EXACT [JCBN:]
synonym: "C5H9N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24320
relationship: is_enantiomer_of CHEBI:32667
relationship: is_substituent_group_from CHEBI:17061

[Term]
id: CHEBI:37901
name: seryl group
alt_id: CHEBI:26651
alt_id: CHEBI:26654
synonym: "2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "seryl" RELATED [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:17822

[Term]
id: CHEBI:32838
name: L-seryl group
synonym: "L-seryl" RELATED [JCBN:]
synonym: "(2S)-2-amino-3-hydroxypropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ser-" EXACT [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37901
relationship: is_enantiomer_of CHEBI:32842
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:17115

[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-" EXACT [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37901
relationship: is_enantiomer_of CHEBI:32838
relationship: is_substituent_group_from CHEBI:16523

[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
relationship: is_substituent_group_from CHEBI:26986

[Term]
id: CHEBI:32823
name: L-threonyl group
synonym: "Thr-" EXACT [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
relationship: is_enantiomer_of CHEBI:32829
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16857

[Term]
id: CHEBI:32829
name: D-threonyl group
synonym: "(2R,3S)-2-amino-3-hydroxybutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Thr-" EXACT [JCBN:]
synonym: "D-threonyl" RELATED [JCBN:]
synonym: "C4H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37900
relationship: is_enantiomer_of CHEBI:32823
relationship: is_substituent_group_from CHEBI:16398

[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
relationship: is_substituent_group_from CHEBI:9093

[Term]
id: CHEBI:32745
name: L-selenocysteinyl group
synonym: "Sec-" EXACT [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
relationship: is_enantiomer_of CHEBI:32749
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16633

[Term]
id: CHEBI:32749
name: D-selenocysteinyl group
synonym: "(2S)-2-amino-3-selanylpropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-selenocysteinyl" RELATED [JCBN:]
synonym: "D-Sec-" EXACT [ChEBI:]
synonym: "C3H6NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32755
relationship: is_enantiomer_of CHEBI:32745
relationship: is_substituent_group_from CHEBI:30001

[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" EXACT [IUPAC:]
synonym: "C5H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22487
relationship: is_substituent_group_from CHEBI:27266

[Term]
id: CHEBI:32853
name: L-valyl group
synonym: "L-valyl" RELATED [JCBN:]
synonym: "Val-" EXACT [JCBN:]
synonym: "(2S)-2-amino-3-methylbutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37897
relationship: is_enantiomer_of CHEBI:32857
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16414

[Term]
id: CHEBI:32857
name: D-valyl group
synonym: "D-Val-" EXACT [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
relationship: is_enantiomer_of CHEBI:32853
relationship: is_substituent_group_from CHEBI:27477

[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
relationship: is_substituent_group_from CHEBI:27897

[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-" EXACT [JCBN:]
synonym: "C11H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37899
relationship: is_enantiomer_of CHEBI:32718
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16828

[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-" EXACT [JCBN:]
synonym: "C11H11N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37899
relationship: is_enantiomer_of CHEBI:32706
relationship: is_substituent_group_from CHEBI:16296

[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
relationship: is_substituent_group_from CHEBI:18186

[Term]
id: CHEBI:32764
name: L-tyrosyl group
synonym: "Tyr-" EXACT [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
relationship: is_enantiomer_of CHEBI:32778
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:17895

[Term]
id: CHEBI:32778
name: D-tyrosyl group
synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Tyr-" EXACT [JCBN:]
synonym: "D-tyrosyl" RELATED [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37898
relationship: is_enantiomer_of CHEBI:32764
relationship: is_substituent_group_from CHEBI:28479

[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" EXACT [JCBN:]
synonym: "2-amino-5-guanidinovaleryl" EXACT [ChEBI:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29016
is_a: CHEBI:22487

[Term]
id: CHEBI:32684
name: L-arginyl group
synonym: "(2S)-2-amino-5-guanidinopentanoyl" EXACT [JCBN:]
synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arg-" EXACT [JCBN:]
synonym: "L-arginyl" RELATED [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22619
relationship: is_enantiomer_of CHEBI:32691
is_a: CHEBI:33716
relationship: is_substituent_group_from CHEBI:16467

[Term]
id: CHEBI:32691
name: D-arginyl group
synonym: "D-Arg-" EXACT [JCBN:]
synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arginyl" RELATED [JCBN:]
synonym: "(2R)-2-amino-5-guanidinopentanoyl" EXACT [JCBN:]
synonym: "C6H13N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22619
relationship: is_enantiomer_of CHEBI:32684
relationship: is_substituent_group_from CHEBI:15816

[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
relationship: is_substituent_group_from CHEBI:9068

[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
relationship: is_substituent_group_from CHEBI:27812
relationship: is_enantiomer_of CHEBI:53138

[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
relationship: is_enantiomer_of CHEBI:53137
relationship: is_substituent_group_from CHEBI:53125

[Term]
id: CHEBI:22733
name: benzoyl group
synonym: "benzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylcarbonyl" EXACT [IUPAC:]
synonym: "C6H5-CO-" EXACT [IUPAC:]
synonym: "Bz" EXACT [ChEBI:]
synonym: "C7H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:30746
is_a: CHEBI:52738

[Term]
id: CHEBI:22832
name: beta-aspartyl group
synonym: "isoaspartyl" EXACT [ChEBI:]
synonym: "beta-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-amino-3-carboxypropanoyl" EXACT [IUPAC:]
synonym: "aspart-4-yl group" EXACT [ChEBI:]
synonym: "aspart-4-yl" EXACT [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:22660

[Term]
id: CHEBI:32467
name: D-beta-aspartyl group
synonym: "D-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-amino-3-carboxypropanoyl" EXACT [IUPAC:]
synonym: "D-aspart-4-yl" EXACT [IUPAC:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22832
relationship: is_enantiomer_of CHEBI:48098

[Term]
id: CHEBI:48098
name: L-beta-aspartyl group
alt_id: CHEBI:32463
alt_id: CHEBI:43402
synonym: "(3S)-3-amino-3-carboxypropanoyl" EXACT [IUPAC:]
synonym: "L-aspart-4-yl" EXACT [IUPAC:]
synonym: "L-beta-aspartyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-ASPARTYL RESIDUE (GAMMA-LINKED)" EXACT [MSDchem:]
synonym: "C4H6NO3" RELATED FORMULA [ChEBI:]
xref: MSDchem:IAS "MSDchem"
is_a: CHEBI:22832
relationship: is_enantiomer_of CHEBI:32467
relationship: is_substituent_group_from CHEBI:17053

[Term]
id: CHEBI:22885
name: biotinyl group
synonym: "biotinyl" EXACT [ChEBI:]
synonym: "biotinoyl" EXACT [ChEBI:]
synonym: "C10H15N2O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:15956

[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" EXACT [ChEBI:]
synonym: "biotinyl-VAD-FMK" EXACT [ChEBI:]
synonym: "b-VAD-fmk" EXACT [SUBMITTER:]
synonym: "biotin-VAD-FMK" EXACT [ChEBI:]
synonym: "biotin-valyl-alanyl-aspartyl-fluoromethylketone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-29,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NENCFBUASFVKCT-CNHADUMODS" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:37670
is_a: CHEBI:47923
relationship: has_part CHEBI:22885

[Term]
id: CHEBI:22972
name: butyryl group
synonym: "Br" RELATED [CBN:]
synonym: "butyryl" EXACT [CBN:]
synonym: "CH3-[CH2]2-CO-" EXACT [IUPAC:]
synonym: "butanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoyl group" EXACT [ChEBI:]
synonym: "C4H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:30772

[Term]
id: CHEBI:23004
name: carbamoyl group
synonym: "carbamyl group" EXACT [ChEBI:]
synonym: "carbamoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminocarbonyl" EXACT [IUPAC:]
synonym: "carboxamide" RELATED [IUPAC:]
synonym: "-C(O)NH2" EXACT [ChEBI:]
synonym: "-CONH2" EXACT [IUPAC:]
synonym: "CH2NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:28616

[Term]
id: CHEBI:37622
name: carboxamide
alt_id: CHEBI:35355
alt_id: CHEBI:35354
def: "Amides of carboxylic acids, 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" EXACT [ChEBI:]
synonym: "carboxamides" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]C(=O)N([*])[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33256
relationship: has_part CHEBI:23004

[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:137820
alt_id: CHEBI:43006
alt_id: CHEBI:22176
def: "An acetohydroxamic acid that has formula C2H5NO2." []
synonym: "acetohydroximic acid" EXACT INN [ChemIDplus:]
synonym: "AHA" EXACT [ChemIDplus:]
synonym: "Methylhydroxamic acid" EXACT [ChemIDplus:]
synonym: "Acetic acid, oxime" EXACT [ChemIDplus:]
synonym: "N-Hydroxyacetamide" EXACT [ChEBI:]
synonym: "acido acetohidroxamico" EXACT INN [ChEBI:]
synonym: "N-Acetylhydroxylamine" EXACT [ChemIDplus:]
synonym: "Lithostat" EXACT BRAND_NAME [DrugBank:]
synonym: "Acethydroxamsaure" EXACT [DrugBank:]
synonym: "acidum acetohydroxamicum" EXACT INN [ChEBI:]
synonym: "Acethydroxamsaeure" EXACT [ChemIDplus:]
synonym: "acide acetohydroxamique" EXACT INN [ChEBI:]
synonym: "Cetohyroxamic acid" EXACT [DrugBank:]
synonym: "N-Acetyl hydroxyacetamide" EXACT [ChemIDplus:]
synonym: "Acetylhydroxamic acid" EXACT [DrugBank:]
synonym: "N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetohydroxamic acid" EXACT [KEGG COMPOUND:]
synonym: "ACETOHYDROXAMIC ACID" EXACT [MSDchem:]
synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRUDCFGSUDOHDG-TULZNQERCP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00220 "KEGG DRUG"
xref: Beilstein:1739019 "Beilstein Registry Number"
xref: ChemIDplus:546-88-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:546-88-3 "CAS Registry Number"
xref: DrugBank:DB00551 "DrugBank"
xref: KEGG COMPOUND:C06808 "KEGG COMPOUND"
xref: KEGG COMPOUND:546-88-3 "CAS Registry Number"
xref: MSDchem:HAE "MSDchem"
relationship: is_tautomer_of CHEBI:49029
relationship: has_role CHEBI:50635
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" EXACT [KEGG COMPOUND:]
synonym: "C8H9NOS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O\\N=C(/S)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/f/h11H/b9-8-" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHTJGIKQNHDTSX-XBMCCBIUDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03719 "KEGG COMPOUND"
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" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C9H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2N(O)C(=O)C(O)Oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDNZNIJPBQATCZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1078658 "Beilstein Registry Number"
xref: ChemIDplus:15893-52-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04720 "KEGG COMPOUND"
is_a: CHEBI:36588
is_a: CHEBI:23445

[Term]
id: CHEBI:16603
name: DIMBOA glucoside
alt_id: CHEBI:11443
alt_id: CHEBI:19355
alt_id: CHEBI:914
alt_id: CHEBI:4287
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTGXAWKVZMQEDA-XGHDNVSXBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18607-79-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04831 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18048
is_a: CHEBI:22798

[Term]
id: CHEBI:37573
name: (2R)-DIMBOA glucoside
alt_id: CHEBI:545815
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTGXAWKVZMQEDA-XFWGRBSCBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15768 "KEGG COMPOUND"
is_a: CHEBI:16603

[Term]
id: CHEBI:59009
name: piroctone
synonym: "CC(Cc1cc(C)cc(=O)n1O)CC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIQJEQLSYJSNDS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23445
is_a: CHEBI:36588
relationship: has_role CHEBI:59010

[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" EXACT [ChEBI:]
synonym: "Fe(III) hydroxamate" EXACT [ChEBI:]
synonym: "Fe(III) hydroxamates" EXACT [ChEBI:]
synonym: "Fe(III)hydroxamate" EXACT [KEGG COMPOUND:]
synonym: "Fe(III)hydroxamic acid" EXACT [KEGG COMPOUND:]
synonym: "[*]C1=[O][Fe]234(ON1)ONC([*])=[O]2.[*]C(NO3)=[O]4" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06227 "KEGG COMPOUND"
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:26072
alt_id: CHEBI:426103
alt_id: CHEBI:44852
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" EXACT [KEGG COMPOUND:]
synonym: "C2H6NO6P" RELATED FORMULA [ChEBI:]
synonym: "ONC(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAXHHWZKQZIJID-UXQYJXSCCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51528-59-7 "CAS Registry Number"
xref: DrugBank:DB03026 "DrugBank"
xref: Beilstein:1870128 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05348 "KEGG COMPOUND"
is_a: CHEBI:37481
is_a: CHEBI:24650
relationship: has_functional_parent CHEBI:17497

[Term]
id: CHEBI:32350
name: n-decanohydroxamic acid
def: "A hydroxamic acid that has formula C10H21NO2." []
synonym: "Decanohydroxamic acid" EXACT [KEGG COMPOUND:]
synonym: "caprinohydroxamic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZXOLBPUAUOQFB-WXRBYKJCCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1705337 "Beilstein Registry Number"
xref: ChemIDplus:2259-85-0 "CAS Registry Number"
xref: Gmelin:563985 "Gmelin Registry Number"
xref: KEGG COMPOUND:2259-85-0 "CAS Registry Number"
xref: KEGG COMPOUND:C12889 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:38833
is_a: CHEBI:24650

[Term]
id: CHEBI:46024
name: trichostatin A
alt_id: CHEBI:46022
alt_id: CHEBI:39145
alt_id: CHEBI:111501
def: "A trichostatin that has formula C17H22N2O3." []
synonym: "TRICHOSTATIN A" EXACT [MSDchem:]
synonym: "TSA" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTKIYFITIVXBLE-LPBLKGKXDH" EXACT InChIKey [ChEBI:]
xref: MSDchem:TSN "MSDchem"
xref: ChemIDplus:58880-19-6 "CAS Registry Number"
xref: Beilstein:5291761 "Beilstein Registry Number"
is_a: CHEBI:39146
is_a: CHEBI:24650
relationship: has_functional_parent CHEBI:39158

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YECWTLGLNDDPGE-NOLYXQDVDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:9234979 "Beilstein Registry Number"
xref: ChemIDplus:68676-88-0 "CAS Registry Number"
is_a: CHEBI:39146
relationship: has_functional_parent CHEBI:46024
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YECWTLGLNDDPGE-IPMKWXIXDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8657680 "Beilstein Registry Number"
is_a: CHEBI:39146
relationship: has_functional_parent CHEBI:46024
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
alt_id: CHEBI:343180
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 [MSDchem:]
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: "C25H27N3O4" RELATED FORMULA [MSDchem:]
synonym: "C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDMIPBHQKFOFQW-DPEBLXRWDS" EXACT InChIKey [ChEBI:]
xref: MSDchem:541 "MSDchem"
xref: Beilstein:9298132 "Beilstein Registry Number"
is_a: CHEBI:24650
is_a: CHEBI:38275
is_a: CHEBI:26513

[Term]
id: CHEBI:46781
name: pyrrolidinehydroxamic acid
synonym: "pyrrolidinehydroxamic acids" EXACT [ChEBI:]
is_a: CHEBI:24650
is_a: CHEBI:38260

[Term]
id: CHEBI:343703
name: (4S)-1-[(4-butoxyphenyl)sulfonyl]-N-hydroxy-4-[(methylsulfonyl)amino]-D-prolinamide
alt_id: CHEBI:39531
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:442439
name: (3S)-4-\{[4-(but-2-ynyloxy)phenyl]sulfonyl\}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
alt_id: CHEBI:43277
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:442222
name: 4-(\{4-[(4-aminobut-2-ynyl)oxy]phenyl\}sulfonyl)-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
alt_id: CHEBI:40107
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:288607
name: N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide
alt_id: CHEBI:44365
is_a: CHEBI:24650
is_a: CHEBI:48438
is_a: CHEBI:35358

[Term]
id: CHEBI:101617
name: (4R)-1-benzyl-N-hydroxy-3-[(4-methoxyphenyl)sulfonyl]-6-oxohexahydropyrimidine-4-carboxamide
alt_id: CHEBI:41046
is_a: CHEBI:24650
is_a: CHEBI:48438
is_a: CHEBI:35358

[Term]
id: CHEBI:493288
name: 4-(\{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl\}methyl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-hydroxypiperidine-4-carboxamide
alt_id: CHEBI:43501
is_a: CHEBI:24650
is_a: CHEBI:48591
is_a: CHEBI:55373
is_a: CHEBI:22339

[Term]
id: CHEBI:502548
name: tert-butyl 4-(\{[4-(but-2-yn-1-ylamino)phenyl]sulfonyl\}methyl)-4-[(hydroxyamino)carbonyl]piperidine-1-carboxylate
alt_id: CHEBI:39907
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:13089
alt_id: CHEBI:21250
alt_id: CHEBI:6197
def: "A hydroxamic acid that has formula C4H8N2O4." []
synonym: "N-hydroxy-L-alpha-asparagine" EXACT [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" EXACT [ChEBI:]
synonym: "L-aspartylhydroxamate" EXACT [UniProt:]
synonym: "L-Aspartylhydroxamate" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(O)=O)C(=O)NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O4/c5-2(1-3(7)8)4(9)6-10/h2,10H,1,5H2,(H,6,9)(H,7,8)/t2-/m0/s1/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBEKONQCRZCCRM-BGYQCXTCDU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:21248
is_a: CHEBI:24650

[Term]
id: CHEBI:52794
name: beta-L-aspartylhydroxamic acid
alt_id: CHEBI:203267
def: "L-Asparagine hydroxylated at N-4." []
synonym: "L-aspartic acid beta-hydroxamate" EXACT [ChEBI:]
synonym: "N(4)-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-aspartohydroxamic acid" EXACT [ChEBI:]
synonym: "beta-L-Aspartylhydroxamate" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Asparaginsaeure-4-hydroxyamid" EXACT [ChEBI:]
synonym: "C4H8N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=O)NO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBYVTTSIVDYQSO-WHFJSZMODX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03124 "KEGG COMPOUND"
xref: Beilstein:1725124 "Beilstein Registry Number"
is_a: CHEBI:24650
relationship: has_functional_parent CHEBI:17196

[Term]
id: CHEBI:44692
name: phosphonoacetohydroxamic acid
alt_id: CHEBI:252895
def: "The hydroxamate of phosphonoacetic acid." []
synonym: "PHOSPHONOACETOHYDROXAMIC ACID" EXACT [MSDchem:]
synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-(Hydroxyamino)-2-oxoethyl)phosphonic acid" EXACT [ChemIDplus:]
synonym: "[2-(hydroxyamino)-2-oxoethyl]phosphonic acid" RELATED [MSDchem:]
synonym: "Phosphonoacetohydroxamic Acid" EXACT [DrugBank:]
synonym: "Phosphonoacetohydroxamate" EXACT [ChemIDplus:]
synonym: "C2H6NO5P" RELATED FORMULA [ChEBI:]
synonym: "ONC(=O)CP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/f/h3,6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDKRAXXVBWHMRH-UXQYJXSCCS" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB03645 "DrugBank"
xref: KEGG COMPOUND:C05347 "KEGG COMPOUND"
xref: MSDchem:PAH "MSDchem"
xref: ChemIDplus:89873-30-3 "CAS Registry Number"
is_a: CHEBI:24650
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:37592

[Term]
id: CHEBI:46737
name: amido monocarboxylic acid amide
synonym: "amido monocarboxylic acid amides" EXACT [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:230973
name: 3-pyrrolidin-1-yl-N-[6-(3-pyrrolidin-1-ylpropionylamino)acridin-3-yl]propionamide
alt_id: CHEBI:45215
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" EXACT [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
alt_id: CHEBI:110013
def: "A monocarboxylic hidden amide that has formula C7H13NO." []
synonym: "1-(piperidin-1-yl)ethan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylpiperidin" EXACT [ChemIDplus:]
synonym: "1-(1-piperidinyl)ethanone" EXACT [NIST Chemistry WebBook:]
synonym: "1-acetylpiperidine" EXACT [NIST Chemistry WebBook:]
synonym: "N-acetylpiperidine" EXACT [NIST Chemistry WebBook:]
synonym: "methyl 1-piperidyl ketone" EXACT [ChemIDplus:]
synonym: "C7H13NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDISMIMTGUMORD-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:618-42-8 "CAS Registry Number"
xref: Gmelin:26801 "Gmelin Registry Number"
xref: Beilstein:109570 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:618-42-8 "CAS Registry Number"
is_a: CHEBI:36590
is_a: CHEBI:48591

[Term]
id: CHEBI:15363
name: N-acetylindoxyl
alt_id: CHEBI:12468
alt_id: CHEBI:21612
alt_id: CHEBI:7205
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" EXACT [ChEBI:]
synonym: "N-acetylindoxyl" EXACT [UniProt:]
synonym: "N-acetylindoxyl" EXACT [ChEBI:]
synonym: "Acetylindoxyl" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylindoxyl" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)n1cc(O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNJXIAOPPYUVAX-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02298 "KEGG COMPOUND"
is_a: CHEBI:36590
is_a: CHEBI:24702

[Term]
id: CHEBI:2670
name: ammodendrine
alt_id: CHEBI:603204
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" EXACT [IUPAC:]
synonym: "Spherocarpine" EXACT [KEGG COMPOUND:]
synonym: "Ammodendrine" EXACT [KEGG COMPOUND:]
synonym: "C12H20N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCCCN1)C1=CN(CCC1)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APKLQIQRPUDADG-GFCCVEGCBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:494-15-5 "CAS Registry Number"
xref: KEGG COMPOUND:27542-15-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10125 "KEGG COMPOUND"
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" EXACT [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:46754

[Term]
id: CHEBI:46917
name: N-carbonylpiperazine
synonym: "N-carbonylpiperazines" EXACT [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:460437
name: 5-\{[4-(9H-fluoren-9-yl)piperazin-1-yl]carbonyl\}-1H-indole
alt_id: CHEBI:42692
is_a: CHEBI:24828
is_a: CHEBI:46917

[Term]
id: CHEBI:232772
name: 4-(\{(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl\}carbonyl)benzonitrile
alt_id: CHEBI:45885
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,21-22,27H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFTQITSPGQORDA-SMXYHYKACH" EXACT 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
alt_id: CHEBI:617502
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" EXACT [ChemIDplus:]
synonym: "amocarzinum" EXACT INN [ChemIDplus:]
synonym: "phenthiourezine" EXACT [ChemIDplus:]
synonym: "amocarzine" RELATED INN [ChemIDplus:]
synonym: "amocarzina" EXACT INN [ChemIDplus:]
synonym: "C18H21N5O2S" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)C(=S)Nc1ccc(Nc2ccc(cc2)N(=O)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFLRJROFPAGRPN-UYBDAZJACN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:36590-19-9 "CAS Registry Number"
xref: Beilstein:850745 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:4640
relationship: has_role CHEBI:35444
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" EXACT [ChEBI:]
synonym: "Nutlin" EXACT [ChEBI:]
is_a: CHEBI:24780
relationship: has_role CHEBI:35610
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" EXACT [ChEBI:]
synonym: "nutlin 3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDUHCSBCVGXTJM-OQTUMTEQDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:10243211 "Beilstein Registry Number"
xref: ChemIDplus:548472-68-0 "CAS Registry Number"
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: N-[2-(\{4-[3-(isopropylamino)pyridin-2-yl]piperazin-1-yl\}carbonyl)-1H-indol-5-yl]methanesulfonamide
alt_id: CHEBI:45727
is_a: CHEBI:35358
is_a: CHEBI:38207
is_a: CHEBI:46917
is_a: CHEBI:46921

[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:434313
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
alt_id: CHEBI:43690
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
alt_id: CHEBI:355904
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:634785 "Beilstein Registry Number"
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" EXACT BRAND_NAME [DrugBank:]
synonym: "Ketoderm" EXACT BRAND_NAME [DrugBank:]
synonym: "ketoconazolum" EXACT 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" EXACT [ChemIDplus:]
synonym: "Xolegel" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Fungoral" EXACT BRAND_NAME [DrugBank:]
synonym: "Fungarest" EXACT BRAND_NAME [DrugBank:]
synonym: "Panfungol" EXACT 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" EXACT [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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [KEGG DRUG:]
xref: Patent:DE2804096 "Patent"
xref: Patent:US4144346 "Patent"
xref: Gmelin:1713206 "Gmelin Registry Number"
xref: DrugBank:DB01026 "DrugBank"
xref: ChemIDplus:4303081 "Beilstein Registry Number"
xref: KEGG DRUG:65277-42-1 "CAS Registry Number"
xref: ChemIDplus:65277-42-1 "CAS Registry Number"
xref: KEGG DRUG:D00351 "KEGG DRUG"
is_a: CHEBI:48339
relationship: has_role CHEBI:35718

[Term]
id: CHEBI:47518
name: (2S,4R)-ketoconazole
alt_id: CHEBI:172036
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" EXACT [MSDchem:]
synonym: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-ZEQKJWHPBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5488107 "Beilstein Registry Number"
xref: MSDchem:KLN "MSDchem"
is_a: CHEBI:47519
relationship: is_enantiomer_of CHEBI:48336

[Term]
id: CHEBI:48336
name: (2R,4S)-ketoconazole
alt_id: CHEBI:106514
def: "A cis-ketoconazole that has formula C26H28Cl2N4O4." []
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: "C26H28Cl2N4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-OZXSUGGEBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4241048 "Beilstein Registry Number"
is_a: CHEBI:47519
relationship: is_enantiomer_of CHEBI:47518

[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:]
xref: Beilstein:4303080 "Beilstein Registry Number"
xref: Beilstein:10742023 "Beilstein Registry Number"
is_a: CHEBI:48339

[Term]
id: CHEBI:47520
name: (2S,4S)-ketoconazole
alt_id: CHEBI:256572
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-JYFHCDHNBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5488108 "Beilstein Registry Number"
xref: MSDchem:KTN "MSDchem"
is_a: CHEBI:48342
relationship: is_enantiomer_of CHEBI:48344

[Term]
id: CHEBI:48344
name: (2R,4R)-ketoconazole
alt_id: CHEBI:256650
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMAYWYJOQHXEEK-BVAGGSTKBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5488106 "Beilstein Registry Number"
is_a: CHEBI:48342
relationship: is_enantiomer_of CHEBI:47520

[Term]
id: CHEBI:539940
name: 1-[(6-chloronaphthalen-2-yl)sulfonyl]-4-[(1-pyridin-4-ylpiperidin-4-yl)carbonyl]piperazine
alt_id: CHEBI:47759
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" EXACT [ChEBI:]
is_a: CHEBI:46844
is_a: CHEBI:35358

[Term]
id: CHEBI:521326
name: vardenafil
alt_id: CHEBI:46295
synonym: "CCCc1nc(C)c2C(=O)N=C(Nn12)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC)CC4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SECKRCOLJRRGGV-HXTKINSTCG" EXACT 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
alt_id: CHEBI:257415
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" EXACT [ChemIDplus:]
synonym: "1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINE" EXACT [MSDchem:]
synonym: "1-(5-Isoquinolinylsulfonyl)-2-methylpiperazine" EXACT [ChemIDplus:]
synonym: "C14H17N3O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CC1CNCCN1S(=O)(=O)c1cccc2cnccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDVFVCGFMNCYPV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:84477-87-2 "CAS Registry Number"
xref: MSDchem:IQP "MSDchem"
xref: Beilstein:5482740 "Beilstein Registry Number"
is_a: CHEBI:24922
is_a: CHEBI:46918
relationship: has_role CHEBI:37700

[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
alt_id: CHEBI:133373
def: "A N-acylpiperazine that has formula C23H25N5O5." []
synonym: "doxazosinum" EXACT 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: "doxazosin" RELATED INN [WHO MedNet:]
synonym: "doxazosina" EXACT INN [WHO MedNet:]
synonym: "Doxazosin" EXACT [KEGG COMPOUND:]
synonym: "1-(4-Amino-6,7-Dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazin" EXACT [ChemIDplus:]
synonym: "1-(4-Amino-6,7-dimethoxy-2-chinazolinyl)-4-(2,3-dihydro-1,4-benzodioxixin-2-ylcarbonyl)piperazin" EXACT [ChemIDplus:]
synonym: "doxazosine" EXACT INN [WHO MedNet:]
synonym: "C23H25N5O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUZYUOTYCVRMRZ-PECIQRARCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:74191-85-8 "CAS Registry Number"
xref: Patent:DE2847623 "Patent"
xref: KEGG DRUG:D07874 "KEGG DRUG"
xref: Patent:US4188390 "Patent"
xref: KEGG COMPOUND:C06970 "KEGG COMPOUND"
xref: DrugBank:DB00590 "DrugBank"
xref: Beilstein:731849 "Beilstein Registry Number"
is_a: CHEBI:50471
is_a: CHEBI:38530
is_a: CHEBI:46844
is_a: CHEBI:46848
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:35610

[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" EXACT [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)N3CCN(CC3)C(=O)C4COc5ccccc5O4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC23H25N5O5.CH3O3S.H/h24H2;;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJECBOKJABCYMF-XPNJBFDMCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77883-43-3 "CAS Registry Number"
xref: KEGG DRUG:D00608 "KEGG DRUG"
xref: DrugBank:DB00590 "DrugBank"
is_a: CHEBI:38037
relationship: has_part CHEBI:4708

[Term]
id: CHEBI:46766
name: N-acylpyrrolidine
synonym: "N-acylpyrrolidines" EXACT [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:46754

[Term]
id: CHEBI:463786
name: (2S,3S)-3-\{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl\}-1-oxo-1-pyrrolidin-1-ylbutan-2-amine
alt_id: CHEBI:39955
synonym: "C[C@@H]([C@H](N)C(=O)N1CCCC1)c1nc(no1)-c1ccc(cc1)S(C)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQCDMTZMCHZYGO-FZMZJTMJBV" EXACT 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:469948
name: (2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(1,3-thiazol-2-yl)pyrrolidine-2,4-dicarboxylic acid
alt_id: CHEBI:40171
is_a: CHEBI:38418
is_a: CHEBI:35692
is_a: CHEBI:46766
is_a: CHEBI:46794

[Term]
id: CHEBI:3380
name: captopril
alt_id: CHEBI:567455
alt_id: CHEBI:586284
alt_id: CHEBI:566325
alt_id: CHEBI:554297
alt_id: CHEBI:605940
alt_id: CHEBI:611102
alt_id: CHEBI:545908
alt_id: CHEBI:578389
alt_id: CHEBI:568894
alt_id: CHEBI:544750
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: "L-Captopril" EXACT [DrugBank:]
synonym: "captoprilum" EXACT INN [ChemIDplus:]
synonym: "Tenosbon" EXACT BRAND_NAME [DrugBank:]
synonym: "Tensoprel" EXACT BRAND_NAME [DrugBank:]
synonym: "D-2-methyl-3-mercaptopropanoyl-L-proline" EXACT [ChemIDplus:]
synonym: "Captopryl" EXACT [DrugBank:]
synonym: "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid" EXACT [ChEBI:]
synonym: "captopril" RELATED INN [ChemIDplus:]
synonym: "Acepress" EXACT BRAND_NAME [DrugBank:]
synonym: "Captolane" EXACT BRAND_NAME [DrugBank:]
synonym: "Captoril" EXACT BRAND_NAME [DrugBank:]
synonym: "Cesplon" EXACT BRAND_NAME [DrugBank:]
synonym: "Garranil" EXACT BRAND_NAME [DrugBank:]
synonym: "Lopirin" EXACT BRAND_NAME [DrugBank:]
synonym: "Dilabar" EXACT BRAND_NAME [DrugBank:]
synonym: "Hypertil" EXACT BRAND_NAME [DrugBank:]
synonym: "CP" RELATED [ChEBI:]
synonym: "Apopril" EXACT BRAND_NAME [DrugBank:]
synonym: "D-3-mercapto-2-methylpropanoyl-L-proline" EXACT [ChemIDplus:]
synonym: "Tensobon" EXACT BRAND_NAME [DrugBank:]
synonym: "Capoten" EXACT BRAND_NAME [DrugBank:]
synonym: "C9H15NO3S" RELATED FORMULA [KEGG DRUG:]
synonym: "C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAKRSMQSSFJEIM-ABFVFRESDF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2420897 "PubMed citation"
xref: KEGG DRUG:D00251 "KEGG DRUG"
xref: ChemIDplus:62571-86-2 "CAS Registry Number"
xref: DrugBank:DB01197 "DrugBank"
xref: Beilstein:477887 "Beilstein Registry Number"
xref: Patent:US4046889 "Patent"
xref: Patent:US4105776 "Patent"
xref: NIST Chemistry WebBook:62571-86-2 "CAS Registry Number"
xref: KEGG DRUG:62571-86-2 "CAS Registry Number"
relationship: has_role CHEBI:35457
is_a: CHEBI:26273
is_a: CHEBI:46701
is_a: CHEBI:46766
is_a: CHEBI:47908
relationship: has_role CHEBI:35674

[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" EXACT [ChemIDplus:]
synonym: "1,1'-(dithiobis(2-methyl-1-oxo-3,1-propanediyl))bis-(S-(R*,R*))-L-Proline" EXACT [ChemIDplus:]
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: "captopril disulphide" EXACT [ChEBI:]
synonym: "CP-S-S-CP" EXACT [ChEBI:]
synonym: "CPS-SCP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWKRXBCJAUKDCI-UUSZXKOFDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64806-05-9 "CAS Registry Number"
xref: CiteXplore:2420897 "PubMed citation"
xref: Beilstein:4030464 "Beilstein Registry Number"
is_a: CHEBI:35489
relationship: has_functional_parent CHEBI:3380

[Term]
id: CHEBI:21560
name: N-acetyl-L-proline
def: "A N-acetyl-L-amino acid that has formula C7H11NO3." []
synonym: "Acetylproline" EXACT [ChemIDplus:]
synonym: "1-acetyl-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-1-acetylpyrrolidine-2-carboxylic acid" EXACT [IUPAC:]
synonym: "C7H11NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)N1CCC[C@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNMSLDIYJOSUSW-GRKKCKJYDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68-95-1 "CAS Registry Number"
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:441666
name: 2-amino-3-methyl-1-pyrrolidin-1-ylbutan-1-one
alt_id: CHEBI:40476
is_a: CHEBI:46769
is_a: CHEBI:46766

[Term]
id: CHEBI:401782
name: (2S,4S,5R)-2-isobutyl-5-(2-thienyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
alt_id: CHEBI:40197
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:153591
alt_id: CHEBI:40102
alt_id: CHEBI:31223
def: "A N-acylpyrrolidine that has formula C12H13NO3." []
synonym: "1-p-anisoylpyrrolidin-2-one" EXACT [ChEBI:]
synonym: "1-(4-methoxybenzoyl)pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE" EXACT [MSDchem:]
synonym: "Aniracetam" EXACT [KEGG COMPOUND:]
synonym: "C12H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(=O)N1CCCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXNRTKGTQJPIJK-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4807205 "Beilstein Registry Number"
xref: ChemIDplus:72432-10-1 "CAS Registry Number"
xref: KEGG DRUG:D01883 "KEGG DRUG"
xref: MSDchem:4MP "MSDchem"
xref: KEGG COMPOUND:C13355 "KEGG COMPOUND"
xref: KEGG COMPOUND:72432-10-1 "CAS Registry Number"
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
relationship: has_functional_parent CHEBI:30746
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:442413
name: N-(\{(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl\}methyl)benzamide
alt_id: CHEBI:42621
is_a: CHEBI:46766
is_a: CHEBI:22702

[Term]
id: CHEBI:201536
name: [(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid
alt_id: CHEBI:41285
synonym: "[H][C@]1(CCCN1)C(=O)N1CCC[C@@]1([H])B(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSBZZZGVAIXJLD-YUMQZZPRBI" EXACT 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:499030
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
alt_id: CHEBI:45339
is_a: CHEBI:46746
relationship: has_functional_parent CHEBI:28179
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-yl)pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" EXACT [MSDchem:]
synonym: "C15H25N3O" RELATED FORMULA [MSDchem:]
synonym: "CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIKCMKYTGBHVSX-IHRRRGAJBN" EXACT InChIKey [ChEBI:]
xref: MSDchem:1AD "MSDchem"
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 [MSDchem:]
synonym: "C14H23N3O" RELATED FORMULA [MSDchem:]
synonym: "NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYVMJMYCUZCIPB-AVGNSLFABC" EXACT InChIKey [ChEBI:]
xref: MSDchem:AIA "MSDchem"
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:100925
name: (2S)-3-(3-pyridyl)propyl 1-(3,3-dimethyl-1,2-dioxopentyl)pyrrolidine-2-carboxylate
alt_id: CHEBI:42871
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
alt_id: CHEBI:292560
def: "A pyrrolidinemonocarboxylic acid that has formula C17H20N2O9S." []
synonym: "4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE" EXACT [MSDchem:]
synonym: "C17H20N2O9S" RELATED FORMULA [MSDchem:]
synonym: "OC(=O)CC[C@H](NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC[C@@H]1C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20,23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDDOUBGQRWFVQM-HKHKCSPNDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:TP3 "MSDchem"
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:107853
name: 1-(3-mercapto-2-methylpropionyl)pyrrolidine-2-carboxylic acid
alt_id: CHEBI:43885
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
alt_id: CHEBI:185084
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" EXACT [MSDchem:]
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" EXACT [MSDchem:]
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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQAMVCHQGHAELT-OMHLMUGQDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:7246778 "Beilstein Registry Number"
xref: MSDchem:SEI "MSDchem"
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-[(methanesulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [MSDchem:]
synonym: "C19H30N4O6S" RELATED FORMULA [MSDchem:]
synonym: "CC(C)[C@@H]([C@@H]1[C@H](CCN1C(=O)c1coc(CN2CCCC2)n1)NS(C)(=O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWBJTGRBTWYVSH-URUWPGPXDV" EXACT InChIKey [ChEBI:]
xref: MSDchem:151 "MSDchem"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:46766
is_a: CHEBI:46775
is_a: CHEBI:46812

[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
relationship: has_functional_parent CHEBI:6032
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
alt_id: CHEBI:434133
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" EXACT [MSDchem:]
synonym: "C20H21N3O" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC[C@H]1C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFHXVIXBGWKRGK-OALUTQOABU" EXACT InChIKey [ChEBI:]
xref: MSDchem:JNH "MSDchem"
is_a: CHEBI:22888
is_a: CHEBI:46766
is_a: CHEBI:46797
relationship: has_functional_parent CHEBI:17295

[Term]
id: CHEBI:44272
name: N-acetyl-D-proline
def: "A pyrrolidinemonocarboxylic acid that has formula C7H11NO3." []
synonym: "(2R)-1-acetylpyrrolidine-2-carboxylic acid" EXACT [IUPAC:]
synonym: "1-ACETYL-D-PROLINE" EXACT [MSDchem:]
synonym: "1-acetyl-D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N1CCC[C@@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNMSLDIYJOSUSW-FQEUWBHXDW" EXACT InChIKey [ChEBI:]
xref: MSDchem:N7P "MSDchem"
xref: Beilstein:7687666 "Beilstein Registry Number"
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
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:46945
name: N-acyldiazepane
synonym: "N-acyldiazepanes" EXACT [ChEBI:]
is_a: CHEBI:38823
is_a: CHEBI:46754

[Term]
id: CHEBI:46946
name: N-sulfonyldiazepane
synonym: "N-sulfonyldiazepanes" EXACT [ChEBI:]
is_a: CHEBI:46945
is_a: CHEBI:35358

[Term]
id: CHEBI:530577
name: (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane
alt_id: CHEBI:42923
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:150822
name: 5-(1,4-diazepane-1-sulfonyl)isoquinoline
alt_id: CHEBI:43871
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" EXACT [ChEBI:]
is_a: CHEBI:46945

[Term]
id: CHEBI:463649
name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
alt_id: CHEBI:40338
is_a: CHEBI:37143
is_a: CHEBI:46947
is_a: CHEBI:46948
is_a: CHEBI:36588

[Term]
id: CHEBI:463549
name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
alt_id: CHEBI:40138
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITYAUIOZSQYJNF-DXIUPVFXDR" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
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
alt_id: CHEBI:450255
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 [MSDchem:]
synonym: "(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine" EXACT [ChEBI:]
synonym: "C30H35N3O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)C(=O)N1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDQKDRLEMKIYMC-XMMPIXPABP" EXACT InChIKey [ChEBI:]
xref: Beilstein:10618461 "Beilstein Registry Number"
xref: MSDchem:RCP "MSDchem"
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:158424
alt_id: CHEBI:21491
alt_id: CHEBI:7348
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" EXACT [NIST Chemistry WebBook:]
synonym: "1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]piperidine" EXACT [ChemIDplus:]
synonym: "1-piperoylpiperidine" EXACT [NIST Chemistry WebBook:]
synonym: "(E,E)-1-piperoylpiperidine" EXACT [ChemIDplus:]
synonym: "Piperine" EXACT [KEGG COMPOUND:]
synonym: "N-[(E,E)-Piperoyl]piperidine" EXACT [KEGG COMPOUND:]
synonym: "1-Piperoyl-piperidine" EXACT [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXXWOMGUGJBKIW-YPCIICBEBY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:94-62-2 "CAS Registry Number"
xref: Beilstein:90741 "Beilstein Registry Number"
xref: ChemIDplus:94-62-2 "CAS Registry Number"
xref: Gmelin:341351 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03882 "KEGG COMPOUND"
xref: KEGG COMPOUND:94-62-2 "CAS Registry Number"
is_a: CHEBI:38298
relationship: has_functional_parent CHEBI:37316
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
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:438981
name: (11S)-8-chloro-11-[1-(methylsulfonyl)piperidin-4-yl]-6-piperazin-1-yl-11H-benzo[5,6]cyclohepta[1,2-b]pyridine
alt_id: CHEBI:47163
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:311857
name: (1R)-1,3-diphenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
alt_id: CHEBI:45382
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:318251
name: 8-chloro-3-methyl-11-[1-(4-pyridylacetyl)piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
alt_id: CHEBI:47664
synonym: "Cc1cnc2c(CCc3cc(Cl)ccc3C2=C2CCN(CC2)C(=O)Cc2ccncc2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJDFLBHKZQUEFX-UHFFFAOYAI" EXACT 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
relationship: has_functional_parent CHEBI:44976
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:184655
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
alt_id: CHEBI:47097
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:262867
name: 5-chloro-N-[(1S)-1-(4-fluorobenzyl)-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide
alt_id: CHEBI:47315
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
relationship: has_functional_parent CHEBI:15366
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
relationship: has_functional_parent CHEBI:45422

[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: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:42150
name: ethyl oxo(piperidin-1-yl)acetate
is_a: CHEBI:48591

[Term]
id: CHEBI:277208
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
alt_id: CHEBI:40833
is_a: CHEBI:48591
relationship: has_functional_parent CHEBI:15366

[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: "A carboxamide 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/p+1/fC7H17N2O2/h8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWIXGIMKELMNGH-UNDOQCEGCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4130616 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H17N2O2/h8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWIXGIMKELMNGH-LMGGTVLTDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:5731416 "Beilstein Registry Number"
is_a: CHEBI:48604
relationship: is_enantiomer_of CHEBI:17159

[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
alt_id: CHEBI:115938
def: "An acyclic desferrioxamine that has formula C25H48N6O8." []
synonym: "deferoxaminum" EXACT INN [ChEBI:]
synonym: "deferoxamine" EXACT INN [ChEBI:]
synonym: "deferoxamina" EXACT INN [ChemIDplus:]
synonym: "Desferrioxamine" EXACT [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: "DFO" EXACT [DrugBank:]
synonym: "deferoxamine" EXACT INN [ChemIDplus:]
synonym: "deferrioxamine B" EXACT [ChemIDplus:]
synonym: "Deferrioxamine" EXACT [DrugBank:]
synonym: "Deferoxamin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBQYURCVBFRUQT-VEORKLDJCD" EXACT InChIKey [ChEBI:]
xref: Patent:BE609053 "Patent"
xref: KEGG DRUG:D03670 "KEGG DRUG"
xref: Beilstein:2514118 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06940 "KEGG COMPOUND"
xref: ChemIDplus:70-51-9 "CAS Registry Number"
xref: DrugBank:DB00746 "DrugBank"
is_a: CHEBI:50454

[Term]
id: CHEBI:31460
name: desferrioxamine B mesylate
def: "A methanesulfonate salt that has formula C26H52N6SO11." []
synonym: "Desferrioxamine mesylate" EXACT [ChemIDplus:]
synonym: "Desferin" EXACT BRAND_NAME [DrugBank:]
synonym: "Deferoxamine methanesulfonate" EXACT [ChemIDplus:]
synonym: "Deferoxamine mesylate" EXACT [ChemIDplus:]
synonym: "Desferrioxamine methanesulfonate" EXACT [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" EXACT BRAND_NAME [DrugBank:]
synonym: "Deferoxamine B mesylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC25H48N6O8.CH3O3S.H/h27-28H;;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDDIJAWJANBQLJ-ILTSGQMICL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01186 "KEGG DRUG"
xref: Beilstein:6047788 "Beilstein Registry Number"
xref: DrugBank:DB00746 "DrugBank"
xref: ChemIDplus:138-14-7 "CAS Registry Number"
relationship: has_role CHEBI:38157
relationship: has_role CHEBI:50247
relationship: has_part CHEBI:4356
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29-30,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIVGUYBAQIHKPJ-XCOYIDDECN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4241478 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEYBTYRDMTXDKO-WRPLANPYCH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50454

[Term]
id: CHEBI:50455
name: cyclic desferrioxamine
is_a: CHEBI:50453

[Term]
id: CHEBI:50437
name: desferrioxamine E
alt_id: CHEBI:603370
def: "A cyclic desferrioxamine that has formula C27H48N6O9." []
synonym: "deferrioxamine E" EXACT [ChemIDplus:]
synonym: "nocardamine" EXACT [ChemIDplus:]
synonym: "nocardamin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHKCCADZVLTPPO-WRPLANPYCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:381704 "Beilstein Registry Number"
xref: ChemIDplus:26605-16-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONQBBCUWASUJGE-JLGFQASFCR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:18630910 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZZLZFXDNDCIOU-QUWDDPKPDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4828691 "Beilstein Registry Number"
xref: Gmelin:2074060 "Gmelin Registry Number"
is_a: CHEBI:37622

[Term]
id: CHEBI:2639
name: amiloride
alt_id: CHEBI:189526
def: "A carboxamide 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" EXACT INN [ChemIDplus:]
synonym: "N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide" EXACT [ChemIDplus:]
synonym: "amiloridum" EXACT INN [ChemIDplus:]
synonym: "Amiloride" EXACT [KEGG COMPOUND:]
synonym: "C6H8ClN7O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NC(=O)c1nc(Cl)c(N)nc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,14H,8-9,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSDQTOBWRPYKKA-BCNHUQFLCC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07447 "KEGG DRUG"
xref: KEGG COMPOUND:2609-46-3 "CAS Registry Number"
xref: Beilstein:616612 "Beilstein Registry Number"
xref: Patent:US3313813 "Patent"
xref: KEGG COMPOUND:C06821 "KEGG COMPOUND"
xref: ChemIDplus:2609-46-3 "CAS Registry Number"
xref: Patent:BE639386 "Patent"
xref: DrugBank:DB00594 "DrugBank"
is_a: CHEBI:37622
is_a: CHEBI:38314
relationship: has_role CHEBI:38633

[Term]
id: CHEBI:50665
name: tricarboxylic acid amide
synonym: "tricarboxylic acid amides" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50665

[Term]
id: CHEBI:50662
name: marimastat
alt_id: CHEBI:123430
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCSMOTCMPXTDND-JYRSSGSZDY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D03795 "KEGG DRUG"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50664
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" EXACT [ChEBI:]
synonym: "C24H18N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(Nc1cccnc1)c1cc(cc(c1)C(=O)Nc1cccnc1)C(=O)Nc1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIESXEPMSSBHNG-WRPLANPYCK" EXACT 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" EXACT [ChEBI:]
synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(NCc1ccncc1)c1cc(cc(c1)C(=O)NCc1ccncc1)C(=O)NCc1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SICFTTRJRGHNEV-WBGHFXQHCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2475504 "Gmelin Registry Number"
xref: Beilstein:7556188 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C27H24N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(NCc1cccnc1)c1cc(cc(c1)C(=O)NCc1cccnc1)C(=O)NCc1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBBQMKCZFAAMGS-WBGHFXQHCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:10609642 "Beilstein Registry Number"
xref: Gmelin:2635622 "Gmelin Registry Number"
is_a: CHEBI:50666

[Term]
id: CHEBI:51456
name: cyclopropylcarboxamide
def: "Carboxamides RC(=O)NR'R'' where R is a cyclopropyl group." []
synonym: "cyclopropylcarboxamides" EXACT [ChEBI:]
synonym: "[*]N([*])C(=O)C1CC1" EXACT SMILES [ChEBI:]
is_a: CHEBI:37622
relationship: has_part CHEBI:30364

[Term]
id: CHEBI:51457
name: cyclopropanecarboxamide
alt_id: CHEBI:386219
def: "A cyclopropylcarboxamide that has formula C4H7NO." []
synonym: "cyclopropyl carboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "carbamoylcyclopropane" EXACT [ChemIDplus:]
synonym: "cyclopropylcarboxamide" RELATED [ChemIDplus:]
synonym: "cyclopropanecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)C1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIMMVWOEOZMVMS-GLFQYTTQCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6228-73-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:6228-73-5 "CAS Registry Number"
xref: Beilstein:1924346 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO/c1-7(2)6(8)5-3-4-5/h5H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVQLGAFYVKJEDE-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:17696-23-0 "CAS Registry Number"
xref: ChemIDplus:17696-23-0 "CAS Registry Number"
xref: Gmelin:486228 "Gmelin Registry Number"
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)c2ccc(Cl)cc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXDMAYSSBPYBFW-LILDFLRNCV" EXACT InChIKey [ChEBI:]
xref: Patent:US4710518 "Patent"
xref: Beilstein:10554099 "Beilstein Registry Number"
xref: ChemIDplus:104030-54-8 "CAS Registry Number"
xref: Patent:EP170842 "Patent"
xref: KEGG COMPOUND:C10932 "KEGG COMPOUND"
xref: KEGG COMPOUND:104030-54-8 "CAS Registry Number"
is_a: CHEBI:51456

[Term]
id: CHEBI:47351
name: (1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide
alt_id: CHEBI:342420
def: "A carpropamid that has formula C15H18Cl3NO." []
synonym: "((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-CHLOROPHENYL)ETHYL]-1-ETHYL-3-METHYLCYCLOPROPANECARBOXAMIDE" EXACT [MSDchem:]
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)c2ccc(Cl)cc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXDMAYSSBPYBFW-BKNKQNNZDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8332858 "Beilstein Registry Number"
xref: MSDchem:CRP "MSDchem"
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" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "N-butanoylbenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC(=O)NC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZASOBLABHUGCO-XWKXFZRBCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7473-90-7 "CAS Registry Number"
xref: Beilstein:2048076 "Beilstein Registry Number"
is_a: CHEBI:51514
relationship: has_functional_parent CHEBI:28179

[Term]
id: CHEBI:48033
name: cobyrinic acid a,c diamide
relationship: has_functional_parent CHEBI:27914
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" EXACT [KEGG COMPOUND:]
synonym: "Cob(I)yrinic acid a,c-diamide" EXACT [KEGG COMPOUND:]
synonym: "Cob(I)yrinate diamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKLHEMWEQJCPPF-NOFGWXLODN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06505 "KEGG COMPOUND"
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:3787
alt_id: CHEBI:23331
def: "A cobyrinic acid a,c diamide that has formula C45H61CoN6O12." []
synonym: "Cob(II)yrinate a,c diamide" EXACT [KEGG COMPOUND:]
synonym: "Cob(II)yrinic acid a,c-diamide" EXACT [KEGG COMPOUND:]
synonym: "Cob(II)yrinate diamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IADMSJRJSGLGJI-NOFGWXLODK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06504 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H61N6O12.Co/h54,56,58,60,62H,46-47H2;/q-1;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZVQKRGLFFEGKE-NOFGWXLODK" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "Adenosylcobyrinic acid a,c-diamide" EXACT [KEGG COMPOUND:]
synonym: "Adenosylcob(III)yrinic acid a,c-diamide" EXACT [KEGG COMPOUND:]
synonym: "Adenosyl cobyrinate a,c diamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H61N6O12.C10H12N5O3.Co/h54,56,58,60,62H,46-47H2;11H2;/q-1;;m/b28-18-,38-21-,39-22-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCNLJCZKGHKJGF-USHFNDLTDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06506 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:48034
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKAIUEFOZOWBMI-OENXLSQZCL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:25384
is_a: CHEBI:35716
relationship: has_functional_parent CHEBI:16586
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRSRBWYEXNTPBJ-KJQBJTEXCJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:14500876 "PubMed citation"
relationship: has_functional_parent CHEBI:16586
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 4-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" EXACT [DrugBank:]
synonym: "N-(3-Methyl-1-(2-thienyl)ethyl-4-piperidinyl)-N-phenylpropanamide" EXACT [ChemIDplus:]
synonym: "C21H28N2OS" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRARDYUHGVMEQI-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: DrugBank:86052-04-2 "CAS Registry Number"
xref: ChemIDplus:86052-04-2 "CAS Registry Number"
xref: DrugBank:DB01439 "DrugBank"
is_a: CHEBI:37622
is_a: CHEBI:26151
is_a: CHEBI:26961
relationship: has_role CHEBI:35482

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRARDYUHGVMEQI-DIAVIDTQBH" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01439 "DrugBank"
is_a: CHEBI:53763
relationship: is_enantiomer_of CHEBI:53765

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRARDYUHGVMEQI-DIMJTDRSBW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01439 "DrugBank"
is_a: CHEBI:53763
relationship: is_enantiomer_of CHEBI:53764

[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" EXACT INN [DrugBank:]
synonym: "N-(1-(2-(4-Ethyl-5-oxo-2-tetrazolin-1-yl)ethyl)-4-(methoxymethyl)-4-piperidyl)propionanilide" EXACT [ChemIDplus:]
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: "alfentanil" RELATED INN [KEGG DRUG:]
synonym: "Alfentanyl" EXACT [DrugBank:]
synonym: "C21H32N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)N(c1ccccc1)C1(CCN(CCn2nnn(CC)c2=O)CC1)COC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDBPHNDTYPBSNI-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:71195-58-9 "CAS Registry Number"
xref: Beilstein:1188293 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08005 "KEGG COMPOUND"
xref: KEGG DRUG:71195-58-9 "CAS Registry Number"
xref: DrugBank:DB00802 "DrugBank"
xref: KEGG DRUG:D07122 "KEGG DRUG"
xref: ChemIDplus:71195-58-9 "CAS Registry Number"
xref: Patent:DE2819873 "Patent"
xref: Patent:US4167574 "Patent"
is_a: CHEBI:26151
is_a: CHEBI:37622
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:50136
relationship: has_role CHEBI:38877
relationship: has_role CHEBI:35488
relationship: has_role CHEBI:49110

[Term]
id: CHEBI:601027
name: aliskiren
alt_id: CHEBI:41356
alt_id: CHEBI:580746
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXOWGYHJODZGMF-ZKKYZGMFDF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:173334-57-1 "CAS Registry Number"
xref: DrugBank:DB01258 "DrugBank"
xref: DrugBank:173334-57-1 "CAS Registry Number"
xref: KEGG DRUG:D03208 "KEGG DRUG"
xref: Beilstein:8740878 "Beilstein Registry Number"
xref: ChEMBL:19457666 "PubMed citation"
xref: ChemIDplus:173334-57-1 "CAS Registry Number"
xref: MSDchem:C41 "MSDchem"
xref: ChEMBL:19358611 "PubMed citation"
is_a: CHEBI:37622
is_a: CHEBI:25235
relationship: has_role CHEBI:35674

[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" EXACT [ChEBI:]
synonym: "4-({1-[(S)-2-(Indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTWZVMIYIIVABD-UBUXHJEPDY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01070 "KEGG DRUG"
xref: DrugBank:DB00616 "DrugBank"
xref: Beilstein:8374063 "Beilstein Registry Number"
xref: Patent:EP274234 "Patent"
xref: ChemIDplus:123122-55-4 "CAS Registry Number"
xref: Patent:US5030654 "Patent"
is_a: CHEBI:25384
is_a: CHEBI:37622
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:59311
relationship: has_functional_parent CHEBI:3354
relationship: has_role CHEBI:59107

[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" EXACT [ChEBI:]
synonym: "Candoxatrilat" EXACT [KEGG COMPOUND:]
synonym: "4-({1-[(S)-2-Carboxy-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACZWIDANLCXHBM-OHKCIGJADV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D03349 "KEGG DRUG"
xref: KEGG COMPOUND:C11721 "KEGG COMPOUND"
xref: DrugBank:DB00616 "DrugBank"
xref: KEGG COMPOUND:123898-42-0 "CAS Registry Number"
xref: ChemIDplus:123122-54-3 "CAS Registry Number"
xref: Beilstein:8365079 "Beilstein Registry Number"
is_a: CHEBI:35692
is_a: CHEBI:37622
relationship: has_role CHEBI:59107

[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
alt_id: CHEBI:242693
def: "An amino acid amide that has formula C2H6N2O." []
synonym: "2-aminoacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycinamid" EXACT [ChEBI:]
synonym: "glycine amide" EXACT [ChemIDplus:]
synonym: "AMINOMETHYLAMIDE" EXACT [MSDchem:]
synonym: "glycinamide" EXACT [MSDchem:]
synonym: "C2H6N2O" RELATED FORMULA [ChEBI:]
synonym: "NCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEBCJVAWIBVWNZ-LGEMBHMGCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:635783 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:598-41-4 "CAS Registry Number"
xref: ChemIDplus:598-41-4 "CAS Registry Number"
xref: MSDchem:GM1 "MSDchem"
is_a: CHEBI:22475
is_a: CHEBI:24373

[Term]
id: CHEBI:6456
name: lidocaine
alt_id: CHEBI:106723
def: "A monocarboxylic acid amide that has formula C14H22N2O." []
synonym: "2-(Diethylamino)-2',6'-acetoxylidide" EXACT [ChemIDplus:]
synonym: "Lidoderm" EXACT 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" EXACT [ChemIDplus:]
synonym: "C14H22N2O" RELATED FORMULA [KEGG DRUG:]
synonym: "CCN(CC)CC(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNJVILVZKWQKPM-YAQRNVERCP" EXACT InChIKey [ChEBI:]
xref: Patent:US2441498 "Patent"
xref: Patent:GB706409 "Patent"
xref: Patent:GB758224 "Patent"
xref: CiteXplore:11431418 "PubMed citation"
xref: KEGG DRUG:D00358 "KEGG DRUG"
xref: ChemIDplus:137-58-6 "CAS Registry Number"
xref: DrugBank:DB00281 "DrugBank"
xref: Beilstein:2215784 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:42843
relationship: has_role CHEBI:36333
relationship: has_role CHEBI:38070
is_a: CHEBI:29347

[Term]
id: CHEBI:6933
name: midodrine
def: "A secondary alcohol that has formula C12H18N2O4." []
synonym: "2-Amino-N-(2,5-dimethoxy-beta-hydroxyphenethyl)acetamide" EXACT [ChemIDplus:]
synonym: "midodrine" RELATED INN [ChemIDplus:]
synonym: "1-(2',5'-Dimethoxyphenyl)-2-glycinamidoethanol" EXACT [ChemIDplus:]
synonym: "midodrinum" EXACT INN [WHO MedNet:]
synonym: "midodrina" EXACT INN [WHO MedNet:]
synonym: "N-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-N1-(beta-Hydroxy-2,5-dimethoxyphenethyl)glycinamid" EXACT [ChemIDplus:]
synonym: "midodrine" RELATED INN [WHO MedNet:]
synonym: "C12H18N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(OC)c(c1)C(O)CNC(=O)CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTKSEFOSCHHMPD-YHMJCDSICD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2384653 "Beilstein Registry Number"
xref: ChemIDplus:42794-76-3 "CAS Registry Number"
xref: DrugBank:DB00211 "DrugBank"
xref: Patent:GB1003659 "Patent"
xref: Patent:US3340298 "Patent"
xref: KEGG COMPOUND:C07890 "KEGG COMPOUND"
is_a: CHEBI:35681
is_a: CHEBI:22475
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:35569
relationship: has_functional_parent CHEBI:42843

[Term]
id: CHEBI:58991
name: (p-hydroxyphenyl)glycinamide
def: "The amide of 2-(p-hydroxyphenyl)glycine." []
synonym: "2-Amino-2-(p-hydroxyphenyl)acetamide" EXACT [ChEBI:]
synonym: "2-amino-2-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(C(N)=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10N2O2/c9-7(8(10)12)5-1-3-6(11)4-2-5/h1-4,7,11H,9H2,(H2,10,12)/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQFROZWIRZWMFE-GIMVELNWCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2833949 "Beilstein Registry Number"
xref: ChemIDplus:700-63-0 "CAS Registry Number"
is_a: CHEBI:22475
relationship: has_functional_parent CHEBI:42843

[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:]
xref: CiteXplore:7589115 "PubMed citation"
is_a: CHEBI:33456
relationship: is_substituent_group_from CHEBI:58991

[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
is_a: CHEBI:22475
is_a: CHEBI:25985

[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" EXACT [ChemIDplus:]
synonym: "Prolinamide" EXACT [ChemIDplus:]
synonym: "C5H10N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)[C@@H]1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1/f/h6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLJNHYLEOZPXFW-GBCUVCIGDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:80807 "Beilstein Registry Number"
xref: ChemIDplus:7531-52-4 "CAS Registry Number"
xref: Gmelin:874252 "Gmelin Registry Number"
xref: MSDchem:LPD "MSDchem"
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:6311
alt_id: CHEBI:21408
alt_id: CHEBI:481679
alt_id: CHEBI:13180
alt_id: CHEBI:43813
def: "A tryptophan derivative that has formula C11H13N3O." []
synonym: "(S)-alpha-Amino-1H-indole-3-propionamide" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Tryptophanamide" EXACT [KEGG COMPOUND:]
synonym: "L-tryptophan amide" EXACT [ChEBI:]
synonym: "L-tryptophanamide" EXACT [UniProt:]
synonym: "C11H13N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLSKPBDKNIXMBS-AAKJPDTJDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20696-57-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00977 "KEGG COMPOUND"
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: "3,4-diamino-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoasparagine" EXACT [ChemIDplus:]
synonym: "aspartic 1-amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-aminosuccinamic acid" EXACT [ChemIDplus:]
synonym: "alpha-asparagine" EXACT [ChEBI:]
synonym: "aspartic acid 1-amide" EXACT [ChEBI:]
synonym: "DL-isoasparagine" EXACT [ChemIDplus:]
synonym: "DL-alpha-asparagine" EXACT [ChemIDplus:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(O)=O)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/f/h7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMLJIHNCYNOQEQ-KOOMONESCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:498-25-9 "CAS Registry Number"
xref: Beilstein:1723519 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(O)=O)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1/f/h7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMLJIHNCYNOQEQ-SKKHDIOXDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723521 "Beilstein Registry Number"
is_a: CHEBI:49010
relationship: is_enantiomer_of CHEBI:49011

[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" EXACT [ChEBI:]
synonym: "D-alpha-asparagine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(6)9)1-3(7)8/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m1/s1/f/h7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMLJIHNCYNOQEQ-CZRWZKFFDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723520 "Beilstein Registry Number"
is_a: CHEBI:49010
relationship: is_enantiomer_of CHEBI:21248

[Term]
id: CHEBI:31885
name: N-acetyl-L-2-aminoadipic acid
def: "An amino acid amide that has formula C8H13NO5." []
synonym: "(2S)-2-acetamidohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2-Acetyl-L-aminoadipate" EXACT [KEGG COMPOUND:]
synonym: "C8H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTTGAAZKBNZDCZ-ZACGHROTDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12986 "KEGG COMPOUND"
is_a: CHEBI:22475

[Term]
id: CHEBI:52717
name: bortezomib
alt_id: CHEBI:528304
def: "D-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: "N-[(1S)-1-(dihydroxyboranyl)-3-methylbutyl]-N(alpha)-(pyrazin-2-ylcarbonyl)-D-phenylalaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Velcade" EXACT BRAND_NAME [DrugBank:]
synonym: "PS-341" EXACT [ChemIDplus:]
synonym: "[(1S)-3-methyl-1-({(2R)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PS 341" EXACT [ChemIDplus:]
synonym: "bortezomib" RELATED INN [ChemIDplus:]
synonym: "C19H25BN4O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1/f/h23-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXJABQQUPOEUTA-ASWDFQEKDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:179324-69-7 "CAS Registry Number"
xref: DrugBank:DB00188 "DrugBank"
is_a: CHEBI:22475
relationship: has_functional_parent CHEBI:16998
relationship: has_functional_parent CHEBI:38267
is_a: CHEBI:38314
relationship: has_role CHEBI:37670
relationship: has_role CHEBI:35610

[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" EXACT [ChemIDplus:]
synonym: "3-Aminopropionamide" EXACT [ChemIDplus:]
synonym: "C3H8N2O" RELATED FORMULA [ChEBI:]
synonym: "NCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSDOASZYYCOXIB-GLFQYTTQCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1699520 "Beilstein Registry Number"
xref: ChemIDplus:4726-85-6 "CAS Registry Number"
xref: Gmelin:773783 "Gmelin Registry Number"
is_a: CHEBI:22475


[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" EXACT [ChemIDplus:]
synonym: "Ethylglycylxylidide" EXACT [ChemIDplus:]
synonym: "2-Ethylamino-2',6'-acetoxylidide" EXACT [ChemIDplus:]
synonym: "Lidocaine N-de-ethylated metabolite" EXACT [NIST Chemistry WebBook:]
synonym: "omega-(ethylamino)-2',6'-dimethylacetanilide" EXACT [NIST Chemistry WebBook:]
synonym: "N-(2,6-dimethylphenyl)-N(2)-ethylglycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Ethylglycinexylidide" EXACT [ChemIDplus:]
synonym: "2-Ethylamino-2,6-acetoxylidine" EXACT [ChemIDplus:]
synonym: "C12H18N2O" RELATED FORMULA [ChEBI:]
synonym: "CCNCC(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRMRXPASUROZGT-YHMJCDSICL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17296334 "PubMed citation"
xref: NIST Chemistry WebBook:7728-40-7 "CAS Registry Number"
xref: ChemIDplus:7728-40-7 "CAS Registry Number"
xref: Beilstein:2417108 "Beilstein Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
xref: KEGG COMPOUND:C16561 "KEGG COMPOUND"
is_a: CHEBI:22475
relationship: has_role CHEBI:49103

[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" EXACT [ChemIDplus:]
synonym: "N-(2,6-dimethylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,6-dimethylphenyl)-2-aminoacetamide" EXACT [ChEBI:]
synonym: "2-Amino-N-(2,6-dimethyl-phenyl)-acetamide" EXACT [ChEMBL:]
synonym: "2-amino-2',6'-dimethylacetoanilide" EXACT [ChEBI:]
synonym: "GX" EXACT [ChemIDplus:]
synonym: "N-(2,6-dimethylphenyl)glycinamide" RELATED [ChEBI:]
synonym: "2-Amino-2',6'-acetoxylidide" EXACT [ChemIDplus:]
synonym: "C10H14N2O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(C)c1NC(=O)CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXYVBZOSGGJWCW-XWKXFZRBCG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17296334 "PubMed citation"
xref: Beilstein:2416240 "Beilstein Registry Number"
xref: KEGG COMPOUND:C16569 "KEGG COMPOUND"
xref: ChemIDplus:18865-38-8 "CAS Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
is_a: CHEBI:22475
relationship: has_role CHEBI:49103

[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" EXACT INN [ChemIDplus:]
synonym: "2-(Butylamino)-6'-chloro-o-acetoluidide" EXACT [ChemIDplus:]
synonym: "2-Butylamino-6'-chloro-o-acetotoluidide" EXACT [ChemIDplus:]
synonym: "butanilicainum" EXACT INN [ChemIDplus:]
synonym: "N(2)-butyl-N-(2-chloro-6-methylphenyl)glycinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butacetoluide" EXACT [NIST Chemistry WebBook:]
synonym: "2-(Butylamino)-N-(2-chloro-6-methylphenyl)acetamide" EXACT [NIST Chemistry WebBook:]
synonym: "C13H19ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CCCCNCC(=O)Nc1c(C)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWYQKFLLGRBICZ-WYUMXYHSCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3785-21-5 "CAS Registry Number"
xref: Beilstein:2653485 "Beilstein Registry Number"
xref: KEGG DRUG:D07284 "KEGG DRUG"
xref: ChemIDplus:3785-21-5 "CAS Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
relationship: has_role CHEBI:36333
is_a: CHEBI:22475

[Term]
id: CHEBI:8404
name: prilocaine
alt_id: CHEBI:308749
def: "An amide-based amide anaesthetic in which N-propylalanine and 2-methylaniline have combined to form the amide bond. An anticonvulsant,   used most often for infiltration anesthesia in dentistry." []
synonym: "2-Methyl-alpha-propylaminopropionanilide" EXACT [ChemIDplus:]
synonym: "Propitocaine" EXACT [ChemIDplus:]
synonym: "prilocaina" EXACT INN [ChemIDplus:]
synonym: "o-Methyl-2-propylaminopropionanilide" EXACT [ChemIDplus:]
synonym: "alpha-n-Propylamino-2-methylpropionanilide" EXACT [ChemIDplus:]
synonym: "o-Methyl-alpha-propylaminopropionanilide" EXACT [ChemIDplus:]
synonym: "N-(2-methylphenyl)-N(2)-propylalaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Propylamino)-o-propionotoluidide" EXACT [ChemIDplus:]
synonym: "prilocainum" EXACT INN [ChemIDplus:]
synonym: "N-(2-Methylphenyl)-2-(propylamino)propanamide" EXACT [ChemIDplus:]
synonym: "C13H20N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCNC(C)C(=O)Nc1ccccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVFGUOIZUNYYSO-YAQRNVERCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:721-50-6 "CAS Registry Number"
xref: Beilstein:2108498 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07531 "KEGG COMPOUND"
xref: KEGG DRUG:D00553 "KEGG DRUG"
xref: DrugBank:DB00750 "DrugBank"
xref: CiteXplore:9989796 "PubMed citation"
xref: NIST Chemistry WebBook:721-50-6 "CAS Registry Number"
xref: KEGG COMPOUND:721-50-6 "CAS Registry Number"
relationship: has_role CHEBI:36333
relationship: has_role CHEBI:35623
is_a: CHEBI:22475

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKIOLJSGLVWVCP-YHMJCDSICJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2417106 "Beilstein Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
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" EXACT INN [ChemIDplus:]
synonym: "etidocaine" RELATED INN [KEGG DRUG:]
synonym: "(+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide" EXACT [ChemIDplus:]
synonym: "etidocainum" EXACT INN [ChemIDplus:]
synonym: "N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide" EXACT [ChemIDplus:]
synonym: "C17H28N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTUSIVBDOCDNHS-GPQMBLKYCU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:36637-18-0 "CAS Registry Number"
xref: Beilstein:2741181 "Beilstein Registry Number"
xref: KEGG DRUG:D04095 "KEGG DRUG"
xref: ChemIDplus:36637-18-0 "CAS Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
xref: KEGG COMPOUND:C07530 "KEGG COMPOUND"
relationship: has_role CHEBI:36333
is_a: CHEBI:22475

[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" EXACT [ChEBI:]
synonym: "penicilloyl polylysine" EXACT [ChemIDplus:]
synonym: "Penicilloyl-polylysine" EXACT [ChEBI:]
synonym: "benzylpenicilloyl G polylysine" EXACT [ChEBI:]
synonym: "C28H46N6O8S" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h24-25,29,31H;9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMPVZRLKKKXMKQ-LVLZXLHKDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D03095 "KEGG DRUG"
xref: ChemIDplus:53608-77-8 "CAS Registry Number"
xref: DrugBank:DB00895 "DrugBank"
xref: Patent:GB1226773 "Patent"
xref: Patent:US3979508 "Patent"
is_a: CHEBI:48875
relationship: has_role CHEBI:33295
relationship: has_functional_parent CHEBI:18208
is_a: CHEBI:53521
is_a: CHEBI:22475
is_a: CHEBI:15841

[Term]
id: CHEBI:29347
name: monocarboxylic acid amide
alt_id: CHEBI:22207
alt_id: CHEBI:25383
alt_id: CHEBI:13211
alt_id: CHEBI:6977
synonym: "monocarboxylic acid amides" EXACT [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)" EXACT [KEGG DRUG:]
synonym: "5-(3,3-Dimethyl-1-triazeno)imidazole-4-carboxamide" EXACT [ChemIDplus:]
synonym: "Imidazole-4-carboxamide, 5-(3,3-dimethyl-1-triazeno)-" EXACT [NIST Chemistry WebBook:]
synonym: "C6H10N6O" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)N=Nc1[nH]cnc1C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDKXTQMXEQVLRF-HDAMEQSMCI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00288 "KEGG DRUG"
xref: ChemIDplus:4342-03-4 "CAS Registry Number"
xref: KEGG DRUG:4342-03-4 "CAS Registry Number"
xref: Beilstein:521487 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4342-03-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35468
is_a: CHEBI:29347

[Term]
id: CHEBI:5132
name: flutamide
alt_id: CHEBI:152087
def: "A monocarboxylic acid amide that has formula C11H11F3N2O3." []
synonym: "flutamida" EXACT INN [ChEBI:]
synonym: "flutamidum" EXACT INN [ChEBI:]
synonym: "niftolid" EXACT [ChEBI:]
synonym: "2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-nitro-3'-trifluoromethylisobutyranilide" EXACT [ChemIDplus:]
synonym: "alpha,alpha,alpha-trifluoro-2-methyl-4'-nitro-m-propionotoluidide" EXACT [ChemIDplus:]
synonym: "Niftolide" EXACT [ChemIDplus:]
synonym: "Flutamide" EXACT [KEGG COMPOUND:]
synonym: "Eulexin" EXACT [ChemIDplus:]
synonym: "flutamide" RELATED INN [ChEBI:]
synonym: "C11H11F3N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKXKFYHWDHIYRV-YAQRNVERCQ" EXACT InChIKey [ChEBI:]
xref: Patent:DE2261293 "Patent"
xref: ChemIDplus:13311-84-7 "CAS Registry Number"
xref: KEGG COMPOUND:13311-84-7 "CAS Registry Number"
xref: KEGG DRUG:D00586 "KEGG DRUG"
xref: Patent:US3847988 "Patent"
xref: Patent:DE2130450 "Patent"
xref: KEGG COMPOUND:C07653 "KEGG COMPOUND"
xref: ChemIDplus:2157663 "Beilstein Registry Number"
xref: DrugBank:DB00499 "DrugBank"
relationship: has_role CHEBI:35497
relationship: has_functional_parent CHEBI:27798
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:36810

[Term]
id: CHEBI:47612
name: bezafibrate
alt_id: CHEBI:31284
alt_id: CHEBI:47611
alt_id: CHEBI:157488
def: "A monocarboxylic acid amide that has formula C19H20ClNO4." []
synonym: "bezafibratum" EXACT INN [DrugBank:]
synonym: "Befizal" EXACT BRAND_NAME [DrugBank:]
synonym: "bezafibrate" RELATED INN [ChemIDplus:]
synonym: "Bezalip" EXACT BRAND_NAME [DrugBank:]
synonym: "bezafibrato" EXACT INN [DrugBank:]
synonym: "Cedur" EXACT [ChEBI:]
synonym: "Bezatol SR (TN)" EXACT [KEGG DRUG:]
synonym: "2-(p-(2-(p-Chlorobenzamido)ethyl)phenoxy)-2-methylpropionic acid" EXACT [ChemIDplus:]
synonym: "2-{4-[2-(4-chlorobenzamido)ethyl]phenoxy}-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID" EXACT [MSDchem:]
synonym: "C19H20ClNO4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIBYAHWJQTYFKB-NPQUBYNZCU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01393 "DrugBank"
xref: Patent:US3781328 "Patent"
xref: Patent:DE2149070 "Patent"
xref: ChemIDplus:41859-67-0 "CAS Registry Number"
xref: KEGG DRUG:41859-67-0 "CAS Registry Number"
xref: KEGG DRUG:D01366 "KEGG DRUG"
xref: MSDchem:PEM "MSDchem"
relationship: has_role CHEBI:35679
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:16397
name: formamide
alt_id: CHEBI:40895
alt_id: CHEBI:24078
alt_id: CHEBI:105693
alt_id: CHEBI:14275
alt_id: CHEBI:5143
def: "A formamide that has formula CH3NO." []
synonym: "Ameisensaeureamid" EXACT [ChEBI:]
synonym: "Formamid" EXACT [ChEBI:]
synonym: "formamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "formimidic acid" RELATED [ChemIDplus:]
synonym: "carbamaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Methanamid" EXACT [ChEBI:]
synonym: "FORMAMIDE" EXACT [MSDchem:]
synonym: "formamide" EXACT [UniProt:]
synonym: "Methanamide" EXACT [KEGG COMPOUND:]
synonym: "Formamide" EXACT [KEGG COMPOUND:]
synonym: "CH3NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHNUHDYFZUAESO-RZDQGJFACD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:75-12-7 "CAS Registry Number"
xref: Gmelin:824 "Gmelin Registry Number"
xref: Beilstein:505995 "Beilstein Registry Number"
xref: MSDchem:ARF "MSDchem"
xref: ChemIDplus:75-12-7 "CAS Registry Number"
xref: UM-BBD:c0796 "UM-BBD compID"
xref: KEGG COMPOUND:C00488 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-12-7 "CAS Registry Number"
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:30751
relationship: is_tautomer_of CHEBI:48431
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKKLCOFTJVNYAQ-FZOZFQFYCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:907177 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16397
is_a: CHEBI:24079
is_a: CHEBI:38339

[Term]
id: CHEBI:17945
name: N-cyclohexylformamide
alt_id: CHEBI:7261
alt_id: CHEBI:41747
alt_id: CHEBI:12595
alt_id: CHEBI:171096
def: "A formamide that has formula C7H13NO." []
synonym: "N-cyclohexylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "formamidocyclohexane" EXACT [ChemIDplus:]
synonym: "N-Cyclohexylformamid" EXACT [ChEBI:]
synonym: "N-Zyklohexylformamid" EXACT [ChEBI:]
synonym: "N-Cyclohexylformamide" EXACT [KEGG COMPOUND:]
synonym: "CYCLOHEXYLFORMAMIDE" EXACT [MSDchem:]
synonym: "N-cyclohexylformamide" EXACT [UniProt:]
synonym: "C7H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWGXDLRCJNEEGZ-FZOZFQFYCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2040181 "Beilstein Registry Number"
xref: Gmelin:1650668 "Gmelin Registry Number"
xref: UM-BBD:c0909 "UM-BBD compID"
xref: ChemIDplus:766-93-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:766-93-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11519 "KEGG COMPOUND"
xref: KEGG COMPOUND:766-93-8 "CAS Registry Number"
xref: MSDchem:CXF "MSDchem"
relationship: has_functional_parent CHEBI:16397
is_a: CHEBI:24079

[Term]
id: CHEBI:17741
name: N,N-dimethylformamide
alt_id: CHEBI:21454
alt_id: CHEBI:105404
alt_id: CHEBI:42077
alt_id: CHEBI:7076
alt_id: CHEBI:12425
def: "A formamide that has formula C3H7NO." []
synonym: "N,N-dimethylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyldimethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "Dimethylformamide" EXACT [ChemIDplus:]
synonym: "N,N-Dimethylformamide" EXACT [KEGG COMPOUND:]
synonym: "DMF" EXACT [KEGG COMPOUND:]
synonym: "N,N-Dimethylmethanamide" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMXDDKWLCZADIW-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68-12-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:68-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:68-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03134 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16397
is_a: CHEBI:24079

[Term]
id: CHEBI:28219
name: N-furfurylformamide
alt_id: CHEBI:21719
alt_id: CHEBI:7284
relationship: has_functional_parent CHEBI:16397
is_a: CHEBI:24129
is_a: CHEBI:24079

[Term]
id: CHEBI:43989
name: morpholine-4-carbaldehyde
relationship: has_functional_parent CHEBI:16397
is_a: CHEBI:38785

[Term]
id: CHEBI:41117
name: N-benzylformamide
alt_id: CHEBI:170666
def: "A formamide that has formula C8H9NO." []
synonym: "N-(phenylmethyl)formamide" EXACT [NIST Chemistry WebBook:]
synonym: "N-BENZYLFORMAMIDE" EXACT [MSDchem:]
synonym: "benzyl formamide" EXACT [NIST Chemistry WebBook:]
synonym: "N-benzylformamide" EXACT [UniProt:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)NCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIBOGKHTXBPGEI-BGGKNDAXCD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:6343-54-0 "CAS Registry Number"
xref: MSDchem:BNF "MSDchem"
xref: ChemIDplus:6343-54-0 "CAS Registry Number"
xref: Beilstein:2205749 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16397
is_a: CHEBI:24079

[Term]
id: CHEBI:52902
name: benzylaminocarbonyl group
def: "An organyl group of formula -CONHCH2Ph." []
synonym: "-CONHCH2Ph" EXACT [ChEBI:]
synonym: "N-benzylformamide group" EXACT [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: "NMF" EXACT [KEGG COMPOUND:]
synonym: "N-Methylformamide" EXACT [KEGG COMPOUND:]
synonym: "HCONHCH3" EXACT [NIST Chemistry WebBook:]
synonym: "N-Monomethylformamide" EXACT [NIST Chemistry WebBook:]
synonym: "N-methylformamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylformamide" EXACT [ChemIDplus:]
synonym: "Monomethylformamide" EXACT [ChemIDplus:]
synonym: "N-Methyl-formamide" EXACT [ChEMBL:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)NC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATHHXGZTWNVVOU-TULZNQERCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:917 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11489 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:123-39-7 "CAS Registry Number"
xref: ChemIDplus:123-39-7 "CAS Registry Number"
xref: KEGG COMPOUND:123-39-7 "CAS Registry Number"
xref: Beilstein:1098352 "Beilstein Registry Number"
xref: ChEMBL:3712373 "PubMed citation"
is_a: CHEBI:24079
relationship: has_functional_parent CHEBI:16397

[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 [UniProt:]
synonym: "(R)-Mandelamide" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)[C@H](O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAGPZHKLEZXLNU-DHRWNEMEDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07301 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "pentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentanamide" EXACT [UniProt:]
synonym: "Valeramide" EXACT [KEGG COMPOUND:]
synonym: "Pentanamide" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)/f/h6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPWFJLQDVFKJDU-MDVJYLRGCR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:626-97-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA08010002 "LIPID MAPS instance"
xref: ChemIDplus:626-97-1 "CAS Registry Number"
xref: KEGG COMPOUND:626-97-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01842 "KEGG COMPOUND"
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:17418

[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
relationship: has_functional_parent CHEBI:16459

[Term]
id: CHEBI:45285
name: pyrazinecarboxamide
alt_id: CHEBI:123522
alt_id: CHEBI:8656
alt_id: CHEBI:45281
def: "A pyrazine that has formula C5H5N3O." []
synonym: "Pyrazinamide" EXACT [KEGG COMPOUND:]
synonym: "pyrazine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrazineamide" EXACT [NIST Chemistry WebBook:]
synonym: "2-carbamylpyrazine" EXACT [ChemIDplus:]
synonym: "2-pyrazinecarboxamide" EXACT [ChemIDplus:]
synonym: "Pyrazinoic acid amide" EXACT [KEGG COMPOUND:]
synonym: "pyrazine carboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "PYRAZINE-2-CARBOXAMIDE" EXACT [MSDchem:]
synonym: "C5H5N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1cnccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)/f/h6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPEHBUMCGVEMRF-MDVJYLRGCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:112306 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:98-96-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01956 "KEGG COMPOUND"
xref: KEGG COMPOUND:98-96-4 "CAS Registry Number"
xref: ChemIDplus:98-96-4 "CAS Registry Number"
xref: Gmelin:279021 "Gmelin Registry Number"
xref: MSDchem:PZA "MSDchem"
is_a: CHEBI:38314
is_a: CHEBI:29347

[Term]
id: CHEBI:4657
name: disopyramide
alt_id: CHEBI:111143
def: "A pyridine that has formula C21H29N3O." []
synonym: "gamma-Diisopropylamino-alpha-phenyl-alpha-(2-pyridyl)butyramide" EXACT [ChemIDplus:]
synonym: "disopyramide" RELATED INN [ChemIDplus:]
synonym: "disopiramida" EXACT INN [ChemIDplus:]
synonym: "disopyramidum" EXACT INN [ChemIDplus:]
synonym: "alpha-(2-(Diisopropylamino)ethyl)-alpha-phenyl-2-pyridineacetamide" EXACT [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)c2ccccn2)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVTNFZQICZKOEM-MRSUPTMICU" EXACT InChIKey [ChEBI:]
xref: Patent:BE617730 "Patent"
xref: KEGG DRUG:D00303 "KEGG DRUG"
xref: DrugBank:DB00280 "DrugBank"
xref: Beilstein:492056 "Beilstein Registry Number"
xref: Patent:US3225054 "Patent"
xref: KEGG COMPOUND:C06965 "KEGG COMPOUND"
xref: ChemIDplus:3737-09-5 "CAS Registry Number"
is_a: CHEBI:29347
relationship: has_role CHEBI:38070
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:101125
alt_id: CHEBI:22167
def: "A thiadiazole that has formula C4H6N4O3S2." []
synonym: "acetazolamidum" EXACT INN [ChemIDplus:]
synonym: "Defiltran" EXACT BRAND_NAME [DrugBank:]
synonym: "N-[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]acetamide" EXACT [NIST Chemistry WebBook:]
synonym: "Diamox" RELATED [ChemIDplus:]
synonym: "acetazolamide" RELATED INN [ChEBI:]
synonym: "acetazolamida" EXACT INN [ChemIDplus:]
synonym: "Diluran" EXACT BRAND_NAME [DrugBank:]
synonym: "Diacarb" EXACT BRAND_NAME [DrugBank:]
synonym: "Glaupax" EXACT BRAND_NAME [DrugBank:]
synonym: "2-acetylamino-1,3,4-thiadiazole-5-sulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-acetylamino-1,3,4-thiadiazole-2-sulfonamide" EXACT [ChEBI:]
synonym: "Acetazolamide" EXACT [KEGG COMPOUND:]
synonym: "N-[5-(aminosulfonyl)-1,3,5-thiadiazol-2-yl]acetamide" EXACT [ChEBI:]
synonym: "5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE" EXACT [MSDchem:]
synonym: "C4H6N4O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1nnc(s1)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)/f/h6H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZKPWHYZMXOIDC-WQDBGGICCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:365421 "Gmelin Registry Number"
xref: KEGG DRUG:D00218 "KEGG DRUG"
xref: Patent:US2554816 "Patent"
xref: Beilstein:212994 "Beilstein Registry Number"
xref: DrugBank:DB00819 "DrugBank"
xref: ChemIDplus:59-66-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:59-66-5 "CAS Registry Number"
xref: KEGG COMPOUND:59-66-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06805 "KEGG COMPOUND"
xref: MSDchem:AZM "MSDchem"
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
relationship: has_role CHEBI:23018

[Term]
id: CHEBI:25529
name: pyridinecarboxamide
synonym: "pyridinecarboxamides" EXACT [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:29347

[Term]
id: CHEBI:17154
name: nicotinamide
alt_id: CHEBI:7556
alt_id: CHEBI:44258
alt_id: CHEBI:25521
alt_id: CHEBI:275447
alt_id: CHEBI:14645
def: "A pyridine alkaloid that has formula C6H6N2O." []
synonym: "3-pyridinecarboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "Nikotinsaeureamid" EXACT [ChEBI:]
synonym: "Nicotinsaeureamid" EXACT [ChEBI:]
synonym: "beta-pyridinecarboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nikotinamid" EXACT [ChemIDplus:]
synonym: "Nicotinamid" EXACT [ChEBI:]
synonym: "Nicotinic acid amide" EXACT [KEGG COMPOUND:]
synonym: "Niacinamide" EXACT [KEGG COMPOUND:]
synonym: "Vitamin PP" EXACT [KEGG COMPOUND:]
synonym: "Nicotinamide" EXACT [KEGG COMPOUND:]
synonym: "NICOTINAMIDE" EXACT [MSDchem:]
synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFPAKSUCGFBDDF-IAUQMDSZCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:3336 "Gmelin Registry Number"
xref: Beilstein:383619 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:98-92-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00153 "KEGG COMPOUND"
xref: KEGG COMPOUND:98-92-0 "CAS Registry Number"
xref: MSDchem:NCA "MSDchem"
xref: ChemIDplus:98-92-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15940
is_a: CHEBI:25529
is_a: CHEBI:26416

[Term]
id: CHEBI:16797
name: 1-methylnicotinamide
alt_id: CHEBI:11267
alt_id: CHEBI:213559
alt_id: CHEBI:646
alt_id: CHEBI:18635
synonym: "N(1)-Methylnicotinamide" EXACT [ChemIDplus:]
synonym: "3-(Aminocarbonyl)-1-methylpyridinium" EXACT [ChemIDplus:]
synonym: "Trigonellinamide" EXACT [ChemIDplus:]
synonym: "3-carbamoyl-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methylnicotinamide" EXACT [KEGG COMPOUND:]
synonym: "C7H9N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1cccc(c1)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDHMAVIPBRSVRG-CYEQNLIZCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3106-60-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02918 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17154

[Term]
id: CHEBI:25526
name: N-glycosylnicotinamide
synonym: "N-glycosylnicotinamides" EXACT [ChEBI:]
is_a: CHEBI:36979
relationship: has_functional_parent CHEBI:17154

[Term]
id: CHEBI:15927
name: N-ribosylnicotinamide
alt_id: CHEBI:47589
alt_id: CHEBI:12527
alt_id: CHEBI:499997
alt_id: CHEBI:7337
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" EXACT [ChemIDplus:]
synonym: "nicotinamide ribose" EXACT [ChemIDplus:]
synonym: "3-carbamoyl-1-beta-D-ribofuranosylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nicotinamide ribonucleoside" EXACT [ChemIDplus:]
synonym: "Nicotinamide riboside" EXACT [MSDchem:]
synonym: "N-ribosylnicotinamide" EXACT [UniProt:]
synonym: "N-Ribosylnicotinamide" EXACT [KEGG COMPOUND:]
synonym: "C11H15N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H15N2O5/h12H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLEBZPBDRKPWTD-YJZNUKCIDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3912857 "Beilstein Registry Number"
xref: MSDchem:NNR "MSDchem"
xref: KEGG COMPOUND:C03150 "KEGG COMPOUND"
xref: ChemIDplus:1341-23-7 "CAS Registry Number"
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJWJKKXGAPWLGT-VEORKLDJCY" EXACT InChIKey [ChEBI:]
xref: MSDchem:199 "MSDchem"
is_a: CHEBI:46771
is_a: CHEBI:46920
is_a: CHEBI:46848
relationship: has_functional_parent CHEBI:17154

[Term]
id: CHEBI:6031
name: isonicotinamide
alt_id: CHEBI:535808
def: "A pyridinecarboxamide that has formula C6H6N2O." []
synonym: "pyridine-4-carboxylic acid amide" EXACT [NIST Chemistry WebBook:]
synonym: "4-pyridinecarboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "isonicotinamide" EXACT [NIST Chemistry WebBook:]
synonym: "isn" EXACT [IUPAC:]
synonym: "isonicotinic acid amide" EXACT [NIST Chemistry WebBook:]
synonym: "Isonicotineamide" EXACT [KEGG COMPOUND:]
synonym: "4-carbamoylpyridine" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-4-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)/f/h7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFQXVTODMYMSMJ-IAUQMDSZCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1453-82-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:1453-82-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02421 "KEGG COMPOUND"
xref: Gmelin:3038 "Gmelin Registry Number"
xref: Beilstein:2173 "Beilstein Registry Number"
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
relationship: has_functional_parent CHEBI:6031
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
relationship: has_functional_parent CHEBI:6031

[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
relationship: has_functional_parent CHEBI:6031
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
relationship: has_functional_parent CHEBI:6031
is_a: CHEBI:46986

[Term]
id: CHEBI:8200
name: picolinamide
def: "A pyridinecarboxamide that has formula C6H6N2O." []
synonym: "Picolinamide" EXACT [KEGG COMPOUND:]
synonym: "picolinoylamide" EXACT [NIST Chemistry WebBook:]
synonym: "picolinic acid amide" EXACT [NIST Chemistry WebBook:]
synonym: "2-carbamoylpyridine" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-picolinamide" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyridinecarboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "C6H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)/f/h7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBBMAWULFFBRKK-IAUQMDSZCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1452-77-3 "CAS Registry Number"
xref: Gmelin:406092 "Gmelin Registry Number"
xref: Beilstein:109617 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1452-77-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01950 "KEGG COMPOUND"
xref: ChemIDplus:1452-77-3 "CAS Registry Number"
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:21800
alt_id: CHEBI:7358
is_a: CHEBI:25529
is_a: CHEBI:38183
is_a: CHEBI:25340

[Term]
id: CHEBI:409941
name: N-(3-\{[7-methoxy-6-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino\}-4-methylphenyl)-2-morpholin-4-ylisonicotinamide
alt_id: CHEBI:40815
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:243658
name: 3-[(2,2-dimethylpropanoyl)amino]-N-1,3-thiazol-2-ylpyridine-2-carboxamide
alt_id: CHEBI:43127
is_a: CHEBI:25529
is_a: CHEBI:38418

[Term]
id: CHEBI:243620
name: tert-butyl [2-(1,3-thiazol-2-ylcarbamoyl)pyridin-3-yl]carbamate
alt_id: CHEBI:43106
is_a: CHEBI:38418
is_a: CHEBI:25529
is_a: CHEBI:23003

[Term]
id: CHEBI:50924
name: sorafenib
alt_id: CHEBI:376734
def: "A pyridinecarboxamide that has formula C21H16ClF3N4O3." []
synonym: "sorafenibum" EXACT [ChEBI:]
synonym: "4-(4-((((4-Chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-N-methyl-2-pyridinecarboxamide" EXACT [ChemIDplus:]
synonym: "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26,28-29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLDQJTXFUGDVEO-MMZSQZHBCZ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00398 "DrugBank"
xref: ChemIDplus:284461-73-0 "CAS Registry Number"
is_a: CHEBI:25529
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50925
relationship: has_role CHEBI:38637
relationship: has_role CHEBI:48422

[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" EXACT [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)c3cccnc3NCc4ccncc4)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAHBGWKEPAQNFF-JJFURXLTCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:453562-69-1 "CAS Registry Number"
is_a: CHEBI:25529

[Term]
id: CHEBI:20544
name: 5-aminoimidazole-4-carboxamide
is_a: CHEBI:22512
is_a: CHEBI:29347

[Term]
id: CHEBI:6402
name: leflunomide
alt_id: CHEBI:193895
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" EXACT [ChemIDplus:]
synonym: "Arava (TN)" EXACT [KEGG DRUG:]
synonym: "Leflunomide" EXACT [KEGG COMPOUND:]
synonym: "5-Methylisoxazole-4-carboxylic acid (4-trifluoromethyl)anilide" EXACT [ChEBI:]
synonym: "alpha,alpha,alpha-Trifluoro-5-methyl-4-isoxazolecarboxy-p-toluidide" EXACT [ChemIDplus:]
synonym: "C12H9F3N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHOGYURTWQBHIL-HCKMINDGCZ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00749 "KEGG DRUG"
xref: KEGG COMPOUND:C07905 "KEGG COMPOUND"
xref: KEGG COMPOUND:75706-12-6 "CAS Registry Number"
xref: Beilstein:4323174 "Beilstein Registry Number"
xref: ChemIDplus:75706-12-6 "CAS Registry Number"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35442
relationship: has_role CHEBI:23924
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKTFQMCPGMTBMD-WAZGDBOIDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76706-55-3 "CAS Registry Number"
is_a: CHEBI:38418
relationship: has_role CHEBI:25355
is_a: CHEBI:29347
relationship: has_role CHEBI:26619

[Term]
id: CHEBI:38339
name: formamidopyrimidine
synonym: "formamidopyrimidines" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C6H9N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N(C)c1c(N)nc(N)nc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)/f/h13H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGWDNAFNQOBSCK-MRDNKZBJCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:654995 "Beilstein Registry Number"
xref: ChEBI:77440-13-2 "CAS Registry Number"
xref: KEGG COMPOUND:C04744 "KEGG COMPOUND"
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:1754
alt_id: CHEBI:20278
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-(5-phosphoribosylamino)pyrimidin-4(3H)-one" EXACT [UniProt:]
synonym: "2-amino-5-formylamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13,15,20-21H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKMYTDDVUBGBDH-HSKGVLMXDR" EXACT 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" EXACT [ChemIDplus:]
synonym: "2,6-Diamino-4-hydroxy-5-formamidopyrimidine" EXACT [ChemIDplus:]
synonym: "N-(2,6-diamino-4-oxo-4,5-dihydropyrimidin-5-yl)formamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7N5O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]N([H])C1=NC(=O)C([H])(N([H])C([H])=O)C(=N1)N([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8H,6-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GIMRVVLNBSNCLO-ZKALUANQCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:133310-38-0 "CAS Registry Number"
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-(5-formamido-1-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AFMU" EXACT [ChemIDplus:]
synonym: "5-Acetylamino-6-formylamino-3-methyluracil" EXACT [ChemIDplus:]
synonym: "C8H10N4O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)Nc1[nH]c(=O)n(C)c(=O)c1NC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10N4O4/c1-4(14)10-6-5(9-3-13)7(15)12(2)8(16)11-6/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)/f/h9-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMZNATLGDSUWQP-WGAPVGRGCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85438-96-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17568
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
relationship: has_role CHEBI:33282
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" EXACT [ChemIDplus:]
synonym: "2-[(2-hydroxyethyl)sulfanyl]-N-methylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)C(C)SCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2S/c1-5(6(9)7-2)10-4-3-8/h5,8H,3-4H2,1-2H3,(H,7,9)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXJVTJCKCFBDZ-QDQILVOLCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:36585-12-3 "CAS Registry Number"
xref: Beilstein:2431384 "Beilstein Registry Number"
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" EXACT [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" EXACT [IUPAC:]
synonym: "Vamidoate" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl S-(2-(1-methylcarbamoylethylthio)ethyl) phosphorothioate" EXACT [ChemIDplus:]
synonym: "C8H18NO4PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)C(C)SCCSP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LESVOLZBIFDZGS-BGGKNDAXCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2651123 "Beilstein Registry Number"
xref: ChemIDplus:2275-23-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:33282
relationship: has_functional_parent CHEBI:38996

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h6,10H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFULVRQKWHMTMH-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3048481 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2-Chloro-3-dimethoxyphosphinoyloxy-N,N-diethylbut-2-enamide" EXACT [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" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl O-(2-chloro-2-(N,N-diethylcarbamoyl)-1-methylvinyl) phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "C10H19ClNO5P" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGCLLPNLLBQHPF-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1801739 "Beilstein Registry Number"
xref: ChemIDplus:13171-21-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:13171-21-6 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37562
is_a: CHEBI:25708
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
is_a: CHEBI:25705
relationship: has_functional_parent CHEBI:38839
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" EXACT [ChemIDplus:]
synonym: "Thiocymetin (TN)" EXACT [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)" EXACT [KEGG DRUG:]
synonym: "(+)-Thiamphenicol" EXACT [ChemIDplus:]
synonym: "C12H15Cl2NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTVAEFIXJLOWRX-VIFFNPKKDD" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01407 "KEGG DRUG"
xref: ChemIDplus:15318-45-3 "CAS Registry Number"
xref: KEGG COMPOUND:C12853 "KEGG COMPOUND"
xref: KEGG COMPOUND:15318-45-3 "CAS Registry Number"
relationship: has_role CHEBI:35705
is_a: CHEBI:35850
is_a: CHEBI:29347
relationship: has_role CHEBI:22582

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Cillimycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJMMVQQUTAEWLP-CMTUXEDRDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:154-21-2 "CAS Registry Number"
xref: KEGG DRUG:D00223 "KEGG DRUG"
xref: KEGG COMPOUND:C06812 "KEGG COMPOUND"
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
alt_id: CHEBI:178715
def: "A hydrazine that has formula CH5N3O." []
synonym: "carbamylhydrazine" EXACT [ChemIDplus:]
synonym: "Semikarbazid" EXACT [NIST Chemistry WebBook:]
synonym: "hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbazamide" EXACT [ChemIDplus:]
synonym: "Aminoharnstoff" EXACT [ChEBI:]
synonym: "Carbamidsaeurehydrazid" EXACT [ChEBI:]
synonym: "Hydrazinecarboxamide" EXACT [KEGG COMPOUND:]
synonym: "Carbamoylhydrazine" EXACT [KEGG COMPOUND:]
synonym: "Semicarbazide" EXACT [KEGG COMPOUND:]
synonym: "Aminourea" EXACT [KEGG COMPOUND:]
synonym: "CH5N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/f/h4H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUIOPKIIICUYRZ-QNIGSVHNCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:506319 "Beilstein Registry Number"
xref: Gmelin:100758 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:57-56-7 "CAS Registry Number"
xref: ChemIDplus:57-56-7 "CAS Registry Number"
xref: KEGG COMPOUND:57-56-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02077 "KEGG COMPOUND"
is_a: CHEBI:29347
is_a: CHEBI:24631

[Term]
id: CHEBI:31349
name: carbazochrome
relationship: has_functional_parent CHEBI:28306
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" EXACT [KEGG COMPOUND:]
synonym: "C9H13ClN6O2.HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl.Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H,11H2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPMKNHGAPDCYLP-BDSWMCMACG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11276 "KEGG COMPOUND"
xref: KEGG COMPOUND:55661-38-6 "CAS Registry Number"
is_a: CHEBI:38338
is_a: CHEBI:35803
relationship: has_functional_parent CHEBI:28306

[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
relationship: has_functional_parent CHEBI:28306
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
relationship: has_functional_parent CHEBI:28306
is_a: CHEBI:35358
is_a: CHEBI:46920

[Term]
id: CHEBI:48228
name: semicarbazido group
synonym: "-NH-NH-CO-NH2" EXACT [IUPAC:]
synonym: "semicarbazido" EXACT [IUPAC:]
synonym: "H2N-CO-NH-NH-" EXACT [IUPAC:]
synonym: "2-carbamoylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(aminocarbonyl)hydrazin-1-yl" EXACT [IUPAC:]
synonym: "CH4N3O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28306
is_a: CHEBI:24433

[Term]
id: CHEBI:48223
name: C-aminocarbonohydrazonoyl group
relationship: is_substituent_group_from CHEBI:28306
is_a: CHEBI:33456

[Term]
id: CHEBI:48244
name: 2-(aminomethylidene)hydrazinyl group
is_a: CHEBI:33456
relationship: is_substituent_group_from CHEBI:28306

[Term]
id: CHEBI:52610
name: 2-(2-hydroxybenzoyl)hydrazinecarboxamide
def: "A carbohydrazide that has formula C8H9N3O3." []
synonym: "N-acylaminosalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "N-acylaminosalicylhydrazine" EXACT [SUBMITTER:]
synonym: "1-(2-hydroxybenzoyl)semicarbazide" EXACT [IUPAC:]
synonym: "N-acylaminosalicylhydrazide" EXACT [SUBMITTER:]
synonym: "2-(2-hydroxybenzoyl)hydrazinecarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3amshz" EXACT [SUBMITTER:]
synonym: "C8H9N3O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NNC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10-11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDFHGBSRSRDAFV-CVVFNPNHCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2696048 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454
relationship: has_functional_parent CHEBI:28306

[Term]
id: CHEBI:38927
name: pelitinib
alt_id: CHEBI:143140
def: "An aminoquinoline that has formula C24H23ClFN5O2." []
synonym: "(2E)-N-(4-((3-chloro-4-fluorophenyl)amino)-3-cyano-7-ethoxy-6-quinolinyl)-4-(dimethylamino)-2-butenamide" EXACT [ChemIDplus:]
synonym: "EKB-569" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVUNYSQLFKLYNI-VNNGZQFYDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:257933-82-7 "CAS Registry Number"
relationship: has_role CHEBI:37699
is_a: CHEBI:36709
is_a: CHEBI:18379
is_a: CHEBI:29347

[Term]
id: CHEBI:39085
name: linkable pelitinib analogue
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30-31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJCJFPLICHHEEL-PUXXYCQMCZ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:38927

[Term]
id: CHEBI:49375
name: dasatinib
alt_id: CHEBI:49372
alt_id: CHEBI:461469
alt_id: CHEBI:38943
def: "A N-(2-hydroxyethyl)piperazine that has formula C22H26ClN7O2S." []
synonym: "dasatinib" RELATED INN [ChEBI:]
synonym: "dasatinibum" EXACT 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" EXACT [MSDchem:]
synonym: "BMS Dasatinib" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBNZXTGUTAYRHI-VEORKLDJCJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01254 "DrugBank"
xref: KEGG DRUG:D03658 "KEGG DRUG"
xref: MSDchem:1N1 "MSDchem"
xref: ChemIDplus:302962-49-8 "CAS Registry Number"
is_a: CHEBI:38338
is_a: CHEBI:32863
is_a: CHEBI:38418
relationship: has_role CHEBI:37699
relationship: has_role CHEBI:35610
is_a: CHEBI:39447
is_a: CHEBI:29347
is_a: CHEBI:46848
is_a: CHEBI:46851

[Term]
id: CHEBI:38940
name: sunitinib
alt_id: CHEBI:113048
def: "A pyrrole that has formula C22H27FN4O2." []
synonym: "SU-11248" EXACT [ChEBI:]
synonym: "sunitinib" RELATED INN [ChEBI:]
synonym: "Sutent" EXACT [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" EXACT INN [ChEBI:]
synonym: "C22H27FN4O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)CCNC(=O)c1c(C)[nH]c(\\C=C2/C(=O)Nc3ccc(F)cc23)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WINHZLLDWRZWRT-IUQVRHKZDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:557795-19-4 "CAS Registry Number"
xref: DrugBank:DB01268 "DrugBank"
relationship: has_role CHEBI:38637
relationship: has_functional_parent CHEBI:17920
is_a: CHEBI:26455
is_a: CHEBI:29347

[Term]
id: CHEBI:39081
name: linkable sunitinib analogue
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJVJBYFEMNIAJZ-NNLOQTDJDB" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:38940

[Term]
id: CHEBI:16199
name: urea
alt_id: CHEBI:9888
alt_id: CHEBI:46379
alt_id: CHEBI:15292
alt_id: CHEBI:202073
alt_id: CHEBI:27218
def: "A monocarboxylic acid amide that has formula CH4N2O." []
synonym: "Harnstoff" EXACT [NIST Chemistry WebBook:]
synonym: "carbonyldiamide" EXACT [NIST Chemistry WebBook:]
synonym: "uree" EXACT [ChEBI:]
synonym: "carbamide" EXACT INN [ChEBI:]
synonym: "Karbamid" EXACT [ChEBI:]
synonym: "urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "ur" EXACT [IUPAC:]
synonym: "H2NC(O)NH2" EXACT [ChEBI:]
synonym: "Carbamide" EXACT [KEGG COMPOUND:]
synonym: "Urea" EXACT [KEGG COMPOUND:]
synonym: "UREA" EXACT [MSDchem:]
synonym: "urea" EXACT [UniProt:]
synonym: "CH4N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSQUKJJJFZCRTK-UBUOBULFCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:1378 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:57-13-6 "CAS Registry Number"
xref: ChemIDplus:57-13-6 "CAS Registry Number"
xref: Beilstein:635724 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00086 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-13-6 "CAS Registry Number"
xref: MSDchem:URE "MSDchem"
xref: UM-BBD:c0165 "UM-BBD compID"
relationship: has_functional_parent CHEBI:28976
is_a: CHEBI:29347
relationship: is_tautomer_of CHEBI:48376

[Term]
id: CHEBI:47857
name: ureas
alt_id: CHEBI:36947
alt_id: CHEBI:27220
synonym: "urea derivatives" EXACT [ChEBI:]
is_a: CHEBI:33256
relationship: has_functional_parent CHEBI:16199

[Term]
id: CHEBI:10790
name: methylenediurea
def: "An urea that has formula C3H8N4O2." []
synonym: "1-[(carbamoylamino)methyl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N''-methanediyldiurea" EXACT [IUPAC:]
synonym: "N,N''-methylenebis(urea)" EXACT [ChemIDplus:]
synonym: "N,N''-methylenediurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH2-CO-NH-CH2-NH-CO-NH2" EXACT [ChEBI:]
synonym: "C3H8N4O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCNC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9)/f/h6-7H,4-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQVLODRFGIKJHZ-SEXJHTLYCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13547-17-6 "CAS Registry Number"
xref: Gmelin:694187 "Gmelin Registry Number"
xref: Beilstein:1812254 "Beilstein Registry Number"
is_a: CHEBI:47857

[Term]
id: CHEBI:15569
name: N-(carboxyaminomethyl)urea
alt_id: CHEBI:7095
alt_id: CHEBI:12435
alt_id: CHEBI:10837
def: "An urea that has formula C3H7N3O3." []
synonym: "ureidomethylcarbamic acid" EXACT [ChEBI:]
synonym: "[(aminocarbonyl)amino]methylcarbamic acid" EXACT [ChEBI:]
synonym: "(carbamoylamino)methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(Carboxyaminomethyl)urea" EXACT [KEGG COMPOUND:]
synonym: "N-(carboxyaminomethyl)urea" EXACT [UniProt:]
synonym: "[(carbamoylamino)methyl]carbamic acid" EXACT [ChEBI:]
synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NCNC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/f/h5,8H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEQOQFYJHRGZCD-IDFCZAQFCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06382 "KEGG COMPOUND"
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:57415

[Term]
id: CHEBI:16282
name: 2-ureidoglycine
alt_id: CHEBI:27222
alt_id: CHEBI:9890
alt_id: CHEBI:15294
def: "A glycine derivative that has formula C3H7N3O3." []
synonym: "2-(carbamoylamino)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "amino(carbamoylamino)acetic acid" EXACT [IUPAC:]
synonym: "Ureidoglycine" EXACT [KEGG COMPOUND:]
synonym: "ureidoglycine" EXACT [UniProt:]
synonym: "C3H7N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(NC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTFWFHCECSOPSX-LWCJSJAMCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02091 "KEGG COMPOUND"
is_a: CHEBI:47857
is_a: CHEBI:24373

[Term]
id: CHEBI:15609
name: N-(aminomethyl)urea
alt_id: CHEBI:12535
alt_id: CHEBI:10873
alt_id: CHEBI:7094
def: "An urea that has formula C2H7N3O." []
synonym: "N-(aminomethyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(aminomethyl)urea" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/f/h5H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLDBLDTILPFHV-VVICWVDFCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06383 "KEGG COMPOUND"
is_a: CHEBI:47857


[Term]
id: CHEBI:445025
name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
alt_id: CHEBI:47193
is_a: CHEBI:38314
is_a: CHEBI:18379
is_a: CHEBI:47857

[Term]
id: CHEBI:41320
name: 1,3-diphenylurea
alt_id: CHEBI:382288
def: "An urea that has formula C13H12N2O." []
synonym: "1,3-diphenylurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-diphenylurea" EXACT [ChemIDplus:]
synonym: "diphenylcarbamide" EXACT [ChemIDplus:]
synonym: "1,3-diphenylcarbamide" EXACT [ChemIDplus:]
synonym: "N-phenyl-N'-phenylurea" EXACT [NIST Chemistry WebBook:]
synonym: "carbanilide" EXACT [ChemIDplus:]
synonym: "sym-diphenylurea" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-diphenylurea" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-DIPHENYLUREA" EXACT [MSDchem:]
synonym: "diphenylurea" EXACT [ChemIDplus:]
synonym: "C13H12N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C(Nc1ccccc1)Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWEHVDNNLFDJLR-VPQZEOPVCP" EXACT InChIKey [ChEBI:]
xref: MSDchem:BSU "MSDchem"
xref: Beilstein:782650 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:102-07-8 "CAS Registry Number"
xref: ChemIDplus:102-07-8 "CAS Registry Number"
xref: Gmelin:143821 "Gmelin Registry Number"
is_a: CHEBI:47857

[Term]
id: CHEBI:48347
name: triclocarban
def: "An urea that has formula C13H9Cl3N2O." []
synonym: "TCC" EXACT [ChemIDplus:]
synonym: "Solubacter" EXACT BRAND_NAME [ChemIDplus:]
synonym: "triclocarbanum" EXACT INN [ChemIDplus:]
synonym: "N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea" EXACT [ChemIDplus:]
synonym: "Cutisan" EXACT BRAND_NAME [ChemIDplus:]
synonym: "3,4,4'-trichlorodiphenylurea" EXACT [ChemIDplus:]
synonym: "3,4,4'-trichloro carbanilide" EXACT [NIST Chemistry WebBook:]
synonym: "1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea" EXACT [NIST Chemistry WebBook:]
synonym: "Nobacter" EXACT BRAND_NAME [NIST Chemistry WebBook:]
synonym: "1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,4'-trichlorocarbanilide" EXACT [ChemIDplus:]
synonym: "triclocarban" RELATED INN [ChemIDplus:]
synonym: "C13H9Cl3N2O" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICUTUKXCWQYESQ-JLGFQASFCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2814890 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:101-20-2 "CAS Registry Number"
xref: Patent:US2818390 "Patent"
xref: CiteXplore:18048496 "PubMed citation"
xref: ChemIDplus:101-20-2 "CAS Registry Number"
xref: Patent:GB769273 "Patent"
relationship: has_functional_parent CHEBI:41320
relationship: has_role CHEBI:48219
relationship: has_role CHEBI:48218
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABOVRDBEJDIBMZ-XBXBPLPCCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:370-50-3 "CAS Registry Number"
xref: CiteXplore:8841454 "PubMed citation"
xref: Beilstein:2189316 "Beilstein Registry Number"
is_a: CHEBI:47857
relationship: has_role CHEBI:53000
relationship: has_functional_parent CHEBI:41320
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24-25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKUMTCOTMQPYTQ-AVTCJGCBCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3517243 "Beilstein Registry Number"
xref: ChemIDplus:24019-05-4 "CAS Registry Number"
xref: CiteXplore:8841454 "PubMed citation"
is_a: CHEBI:38656
is_a: CHEBI:47857
relationship: has_role CHEBI:53000
relationship: has_functional_parent CHEBI:41320
is_a: CHEBI:33555
relationship: is_conjugate_acid_of CHEBI:59248

[Term]
id: CHEBI:417955
name: 1-tert-butyl-3-[2-\{[4-(diethylamino)butyl]amino\}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
alt_id: CHEBI:44969
is_a: CHEBI:38932
is_a: CHEBI:47857

[Term]
id: CHEBI:451173
name: 3-(2-chlorobenzyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
alt_id: CHEBI:47540
is_a: CHEBI:38338
is_a: CHEBI:23981
is_a: CHEBI:47857
is_a: CHEBI:36683

[Term]
id: CHEBI:451341
name: 3-(2-chlorophenyl)-1-(2-\{[(1S)-2-hydroxy-1,2-dimethylpropyl]amino\}pyrimidin-4-yl)-1-(4-methoxyphenyl)urea
alt_id: CHEBI:47539
is_a: CHEBI:36683
is_a: CHEBI:47857
is_a: CHEBI:23981
is_a: CHEBI:38338

[Term]
id: CHEBI:510891
name: 4-\{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino\}-N-ethylpiperidine-1-carboxamide
alt_id: CHEBI:47502
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:596897
name: methyl 2-\{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl\}benzoate
alt_id: CHEBI:39645
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
relationship: has_functional_parent CHEBI:48537
is_a: CHEBI:38338
is_a: CHEBI:46770
is_a: CHEBI:37141
is_a: CHEBI:47857

[Term]
id: CHEBI:425443
name: 1-\{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl\}-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
alt_id: CHEBI:43650
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:156471
name: 2,3,4,5,6-pentafluoro-N-methyl-N(alpha)-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]-L-phenylalaninamide
alt_id: CHEBI:43536
is_a: CHEBI:37143
is_a: CHEBI:38099
is_a: CHEBI:25985
is_a: CHEBI:47857

[Term]
id: CHEBI:530532
name: 1-(4-methoxybenzyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
alt_id: CHEBI:46044
is_a: CHEBI:47857
is_a: CHEBI:35716
is_a: CHEBI:38418

[Term]
id: CHEBI:50102
name: N-methyl-N-nitrosurea
alt_id: CHEBI:50101
alt_id: CHEBI:25565
alt_id: CHEBI:34843
alt_id: CHEBI:153679
def: "An urea that has formula C2H5N3O2." []
synonym: "1-methyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "NMH" EXACT [ChemIDplus:]
synonym: "NMU" EXACT [ChemIDplus:]
synonym: "N-nitroso-N-methylurea" EXACT [ChemIDplus:]
synonym: "1-(aminocarbonyl)-1-methyl-2-oxohydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "MNU" EXACT [ChemIDplus:]
synonym: "Methylnitrosoharnstoff" EXACT [ChEBI:]
synonym: "N-Methyl-N-nitrosoharnstoff" EXACT [ChEBI:]
synonym: "1-nitroso-1-methylurea" EXACT [ChemIDplus:]
synonym: "methylnitrosouree" EXACT [ChemIDplus:]
synonym: "N-methyl-N-nitrosouree" EXACT [ChEBI:]
synonym: "N-Nitroso-N-methylharnstoff" EXACT [ChEBI:]
synonym: "nitrosomethylurea" EXACT [NIST Chemistry WebBook:]
synonym: "N-methyl-N-nitrosocarbamide" EXACT [ChemIDplus:]
synonym: "N-nitroso-N-methyluree" EXACT [ChEBI:]
synonym: "N-nitrosomethylurea" EXACT [NIST Chemistry WebBook:]
synonym: "N-nitroso-N-methylcarbamide" EXACT [NIST Chemistry WebBook:]
synonym: "Methylnitrosourea" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-N-nitrosourea" EXACT [KEGG COMPOUND:]
synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(N=O)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)/f/h3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRKWMRDKSOPRRS-ZZOWFUDICU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:684-93-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:684-93-5 "CAS Registry Number"
xref: Beilstein:1756040 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14595 "KEGG COMPOUND"
xref: KEGG COMPOUND:684-93-5 "CAS Registry Number"
is_a: CHEBI:47857
relationship: has_role CHEBI:22333

[Term]
id: CHEBI:44423
name: hydroxyurea
alt_id: CHEBI:104730
alt_id: CHEBI:5816
alt_id: CHEBI:44420
def: "An urea that has formula CH4N2O2." []
synonym: "carbamohydroximic acid" EXACT [ChemIDplus:]
synonym: "Hydroxycarbamid" EXACT [ChEBI:]
synonym: "hydrea" EXACT [ChemIDplus:]
synonym: "Hydroxyharnstoff" EXACT [ChEBI:]
synonym: "Hydroxyurea" EXACT [KEGG COMPOUND:]
synonym: "carbamoyl oxime" EXACT [ChemIDplus:]
synonym: "hydroxycarbamide" EXACT [ChemIDplus:]
synonym: "carbamyl hydroxamate" EXACT [ChemIDplus:]
synonym: "N-hydroxyurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamohydroxamic acid" EXACT [ChemIDplus:]
synonym: "oxyurea" EXACT [ChemIDplus:]
synonym: "Hydroxycarbamide" EXACT [KEGG COMPOUND:]
synonym: "N-carbamoylhydroxylamine" EXACT [ChemIDplus:]
synonym: "N-HYDROXYUREA" EXACT [MSDchem:]
synonym: "CH4N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/f/h3H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSNHCAURESNICA-DTXNPOPMCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:127-07-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07044 "KEGG COMPOUND"
xref: ChemIDplus:1741548 "Beilstein Registry Number"
xref: KEGG COMPOUND:127-07-1 "CAS Registry Number"
xref: Gmelin:130423 "Gmelin Registry Number"
xref: MSDchem:NHY "MSDchem"
is_a: CHEBI:47857

[Term]
id: CHEBI:16582
name: oxaluric acid
alt_id: CHEBI:14706
alt_id: CHEBI:25737
alt_id: CHEBI:7816
def: "A 2-oxo monocarboxylic acid that has formula C3H4N2O4." []
synonym: "ureido(oxo)acetic acid" EXACT [ChEBI:]
synonym: "carbamoylamino(oxo)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "onooxalylurea" EXACT [ChEBI:]
synonym: "oxal" EXACT [ChEBI:]
synonym: "Oxalureate" EXACT [KEGG COMPOUND:]
synonym: "Oxaluric acid" EXACT [KEGG COMPOUND:]
synonym: "Monooxalylurea" EXACT [KEGG COMPOUND:]
synonym: "Oxalurate" EXACT [KEGG COMPOUND:]
synonym: "C3H4N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/f/h5,7H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWBHMRBRLOJJAA-OXNJHLCACO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:585-05-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00802 "KEGG COMPOUND"
is_a: CHEBI:35910
is_a: CHEBI:47857

relationship: has_role CHEBI:35703

[Term]
id: CHEBI:25736
name: oxalurate
is_a: CHEBI:16582

[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:165798
alt_id: CHEBI:13905
alt_id: CHEBI:3108
def: "A biotin that has formula C10H16N2O3S." []
synonym: "biotine" EXACT INN [ChemIDplus:]
synonym: "5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "biotina" EXACT INN [ChemIDplus:]
synonym: "biotinum" EXACT INN [ChemIDplus:]
synonym: "vitamin B7" EXACT [NIST Chemistry WebBook:]
synonym: "D-(+)-biotin" EXACT [NIST Chemistry WebBook:]
synonym: "BIOTIN" EXACT [MSDchem:]
synonym: "biotin" EXACT [UniProt:]
synonym: "Biotin" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme R" EXACT [KEGG COMPOUND:]
synonym: "Vitamin H" EXACT [KEGG COMPOUND:]
synonym: "D-Biotin" EXACT [KEGG COMPOUND:]
synonym: "C10H16N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBJHBAHKTGYVGT-JRUXAZBRDC" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000144 "COMe"
xref: NIST Chemistry WebBook:58-85-5 "CAS Registry Number"
xref: ChemIDplus:58-85-5 "CAS Registry Number"
xref: Gmelin:1918703 "Gmelin Registry Number"
xref: Beilstein:86838 "Beilstein Registry Number"
xref: MSDchem:BTN "MSDchem"
xref: KEGG COMPOUND:C00120 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-85-5 "CAS Registry Number"
relationship: has_role CHEBI:26348
is_a: CHEBI:51570

relationship: has_role CHEBI:27314

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,32H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTQCSTJVMLODHM-CCOJNFOGDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05921 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16027
is_a: CHEBI:37021
is_a: CHEBI:51570

[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" EXACT [ChemIDplus:]
synonym: "biotin amide" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFLVBMBRLSCJAI-FNPNCDKFDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:86836 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01893 "KEGG COMPOUND"
xref: ChemIDplus:6929-42-6 "CAS Registry Number"
is_a: CHEBI:29347
is_a: CHEBI:51570

[Term]
id: CHEBI:51804
name: imidocarb
alt_id: CHEBI:412899
def: "An urea that has formula C19H20N6O." []
synonym: "1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff" EXACT [ChemIDplus:]
synonym: "imidocarbe" EXACT INN [ChemIDplus:]
synonym: "1,3-bis(3-(2-imidazolin-2-yl)phenyl)urea" EXACT [ChemIDplus:]
synonym: "1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidocarbum" EXACT INN [ChemIDplus:]
synonym: "N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea" EXACT [ChemIDplus:]
synonym: "imidocarbo" EXACT INN [ChemIDplus:]
synonym: "imidocarb" RELATED INN [ChemIDplus:]
synonym: "C19H20N6O" RELATED FORMULA [ChEBI:]
synonym: "O=C(Nc1cccc(c1)C2=NCCN2)Nc3cccc(c3)C4=NCCN4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20,22,24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCEVFJUWLLRELN-DBACQZQICG" EXACT InChIKey [ChEBI:]
xref: Patent:GB1007334 "Patent"
xref: Beilstein:964732 "Beilstein Registry Number"
xref: Patent:US3338917 "Patent"
xref: ChemIDplus:27885-92-3 "CAS Registry Number"
is_a: CHEBI:47857
relationship: has_role CHEBI:35820

[Term]
id: CHEBI:51805
name: imidurea
alt_id: CHEBI:204359
def: "An urea that has formula C11H16N8O8." []
synonym: "imidazolidinyl urea" EXACT [ChemIDplus:]
synonym: "Germall 115" EXACT 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)" EXACT [ChemIDplus:]
synonym: "methanebis(N,N'-(5-ureido-2,4-diketotetrahydroimidazole)-N,N-dimethylol)" EXACT [ChemIDplus:]
synonym: "C11H16N8O8" RELATED FORMULA [ChEBI:]
synonym: "OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCTXEAQXZGPWFG-FASQCWIYCD" EXACT InChIKey [ChEBI:]
xref: Patent:US3248285 "Patent"
xref: ChemIDplus:39236-46-9 "CAS Registry Number"
xref: Beilstein:8731946 "Beilstein Registry Number"
is_a: CHEBI:47857
relationship: has_role CHEBI:33281

[Term]
id: CHEBI:23995
name: N-ethyl-N-nitrosourea
alt_id: CHEBI:377890
def: "A urea compound having ethyl and nitroso substituents in the 1-position." []
synonym: "ENU" EXACT [ChemIDplus:]
synonym: "Aethylnitroso-harnstoff" EXACT [ChemIDplus:]
synonym: "1-ethyl-1-nitrosourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Ethyl-N-nitroso-urea" EXACT [ChemIDplus:]
synonym: "1-Ethyl-1-nitrosourea" EXACT [ChemIDplus:]
synonym: "Ethyl nitrosourea" EXACT [ChemIDplus:]
synonym: "N-Ethyl-N-nitroso carbamide" EXACT [ChemIDplus:]
synonym: "1-(Aminocarbonyl)-1-ethyl-2-oxohydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "N-Ethylnitrosourea" EXACT [ChemIDplus:]
synonym: "NEU" EXACT [NIST Chemistry WebBook:]
synonym: "C3H7N3O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(N=O)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUSGACRLAFQQRL-LGEMBHMGCE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:759-73-9 "CAS Registry Number"
xref: ChemIDplus:759-73-9 "CAS Registry Number"
xref: Beilstein:1761174 "Beilstein Registry Number"
relationship: has_role CHEBI:22333
is_a: CHEBI:47857
is_a: CHEBI:35800
relationship: has_functional_parent CHEBI:16199

[Term]
id: CHEBI:36954
name: condensed urea
relationship: has_functional_parent CHEBI:16199
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: "dicarbonimidic diamide" EXACT [NIST Chemistry WebBook:]
synonym: "2-imidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "allophanamide" EXACT [ChemIDplus:]
synonym: "imidodicarbonic diamide" EXACT [NIST Chemistry WebBook:]
synonym: "ureidoformamide" EXACT [ChemIDplus:]
synonym: "(aminocarbonyl)urea" EXACT [ChemIDplus:]
synonym: "carbamoylurea" EXACT [ChemIDplus:]
synonym: "carbamoylurea" EXACT [ChEBI:]
synonym: "Biuret" EXACT [KEGG COMPOUND:]
synonym: "biuret" EXACT [UniProt:]
synonym: "C2H5N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)/f/h5H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHJMTUPIZMNBFR-LTSCCWNTCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1703510 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-19-0 "CAS Registry Number"
xref: CiteXplore:5391979 "PubMed citation"
xref: Gmelin:49702 "Gmelin Registry Number"
xref: ChemIDplus:108-19-0 "CAS Registry Number"
xref: UM-BBD:c0164 "UM-BBD compID"
xref: KEGG COMPOUND:108-19-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06555 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "N,N',2-tris(6-isocyanatohexyl)-imidodicarbonic diamide" EXACT [ChEBI:]
synonym: "hexamethylene diisocyanate biuret" EXACT [ChemIDplus:]
synonym: "Tris(6-isocyanatohexyl) biuret" EXACT [ChemIDplus:]
synonym: "N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HDI-BT" EXACT [ChEBI:]
synonym: "C23H38N6O5" RELATED FORMULA [ChEBI:]
synonym: "O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKOWXXDOHMJOMQ-VEORKLDJCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4035-89-6 "CAS Registry Number"
xref: CiteXplore:11836021 "PubMed citation"
xref: Beilstein:2192715 "Beilstein Registry Number"
is_a: CHEBI:59160
relationship: has_functional_parent CHEBI:18138

[Term]
id: CHEBI:36955
name: triuret
def: "A condensed urea that has formula C3H6N4O3." []
synonym: "diimidotricarbonic diamide" EXACT [ChemIDplus:]
synonym: "carbonyldiurea" EXACT [ChemIDplus:]
synonym: "N,N'-bis(aminocarbonyl)urea" EXACT [ChemIDplus:]
synonym: "triuret" EXACT [IUPAC:]
synonym: "dicarbamylurea" EXACT [ChemIDplus:]
synonym: "tricarbonodiimidic diamide" EXACT [ChEBI:]
synonym: "2,4-diimidotricarbonic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N4O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(=O)NC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)/f/h6-7H,4-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNVQBUHCOYRLPA-SEXJHTLYCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1775136 "Beilstein Registry Number"
xref: ChemIDplus:556-99-0 "CAS Registry Number"
xref: Gmelin:240703 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "tetrauret" EXACT [IUPAC:]
synonym: "C4H7N5O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(=O)NC(=O)NC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7-9H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVQZQLYGXXOJIM-KEXJAWJACZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728076 "Beilstein Registry Number"
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: "Cabergoline" EXACT [KEGG COMPOUND:]
synonym: "cabergolinum" EXACT INN [ChemIDplus:]
synonym: "(8beta)-N-[3-(dimethylamino)propyl]-N-[(ethylamino)carbonyl]-6-(2-propenyl)-ergoline-8-carboxamide" EXACT [ChEBI:]
synonym: "1-ethyl-3-(3'-dimethylamionpropyl)-2-(6'-allylergoline-8'beta-carbonyl)urea" EXACT [ChEBI:]
synonym: "(8R)-6-allyl-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)ergoline-8-carboxamide" EXACT [ChEBI:]
synonym: "cabergolina" EXACT INN [ChemIDplus:]
synonym: "1-((6-allylergolin-8beta-yl)carbonyl)-1-(3-(dimethylamino)propyl)-3-ethylurea" EXACT [ChemIDplus:]
synonym: "1-[(6-allylergoline-8beta-yl)carbonyl]-1-[3-(dimethylamino)propyl]-3-ethylurea" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KORNTPPJEAJQIU-VXXMIMLHDS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00987 "KEGG DRUG"
xref: KEGG COMPOUND:C08187 "KEGG COMPOUND"
xref: ChemIDplus:81409-90-7 "CAS Registry Number"
xref: Patent:US4526892 "Patent"
xref: Patent:BE888243 "Patent"
xref: DrugBank:DB00248 "DrugBank"
xref: Beilstein:6020775 "Beilstein Registry Number"
xref: KEGG COMPOUND:81409-90-7 "CAS Registry Number"
is_a: CHEBI:47857
relationship: has_role CHEBI:51065
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:3423
name: carmustine
alt_id: CHEBI:110840
def: "An urea that has formula C5H9Cl2N3O2." []
synonym: "N,N'-Bis(2-chloroethyl)-N-nitrosourea" EXACT [ChemIDplus:]
synonym: "Bicnu (TN)" EXACT [KEGG DRUG:]
synonym: "Gliadel" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLGOEMSEDOSKAD-FZOZFQFYCY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00254 "KEGG DRUG"
xref: KEGG DRUG:154-93-8 "CAS Registry Number"
xref: ChemIDplus:154-93-8 "CAS Registry Number"
relationship: has_role CHEBI:22333
is_a: CHEBI:47857

[Term]
id: CHEBI:31654
name: gliclazide
alt_id: CHEBI:446895
def: "An urea that has formula C15H21N3O3S." []
synonym: "N-(hexahydrocyclopenta[c]pyrrol-2(1H)-ylcarbamoyl)-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glimicron" EXACT [ChemIDplus:]
synonym: "1-(3-azabicyclo(3.3.0)oct-3-yl)-3-(p-tolylsulfonyl)urea" EXACT [ChemIDplus:]
synonym: "Gliclazide" EXACT [ChemIDplus:]
synonym: "1-(hexahydrocyclopenta(c)pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea" EXACT [ChemIDplus:]
synonym: "C15H21N3O3S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOVGTQGAOIONJV-XQMQJMAZCQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:21187-98-4 "CAS Registry Number"
xref: Beilstein:1657836 "Beilstein Registry Number"
xref: KEGG DRUG:D01599 "KEGG DRUG"
xref: ChemIDplus:21187-98-4 "CAS Registry Number"
relationship: has_role CHEBI:35526
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:10112
name: zileuton
alt_id: CHEBI:109217
def: "A 1-benzothiophene that has formula C11H12N2O2S." []
synonym: "(+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea" EXACT [ChEBI:]
synonym: "Leutrol" EXACT [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" EXACT [ChEBI:]
synonym: "N-(1-Benzo(b)thien-2-ylethyl)-N-hydroxyurea" EXACT [ChemIDplus:]
synonym: "Zyflo (TN)" EXACT [KEGG DRUG:]
synonym: "C11H12N2O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(N(O)C(N)=O)c1cc2ccccc2s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWLSOWXNZPKENC-GAJRPKRDCM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00414 "KEGG DRUG"
xref: KEGG DRUG:111406-87-2 "CAS Registry Number"
xref: ChemIDplus:111406-87-2 "CAS Registry Number"
relationship: has_role CHEBI:35856
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" EXACT [ChemIDplus:]
synonym: "1-(hydroxymethyl)urea" EXACT [ChemIDplus:]
synonym: "methylolurea" EXACT [ChemIDplus:]
synonym: "mono(hydroxymethyl)urea" EXACT [ChemIDplus:]
synonym: "monomethylolurea" EXACT [ChemIDplus:]
synonym: "(hydroxymethyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(hydroxymethyl)urea" EXACT [UniProt:]
synonym: "N-(Hydroxymethyl)urea" EXACT [KEGG COMPOUND:]
synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)/f/h4H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGGLHLAESQEWCR-DMIPHJPLCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1743129 "Beilstein Registry Number"
xref: ChemIDplus:1000-82-4 "CAS Registry Number"
xref: Gmelin:693876 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06384 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "Allophanate" EXACT [KEGG COMPOUND:]
synonym: "allophanic acid" EXACT [UniProt:]
synonym: "Allophanic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/f/h4,6H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVWRKZWQTYIKIY-VXTKBKAWCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1756623 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01010 "KEGG COMPOUND"
xref: ChemIDplus:625-78-5 "CAS Registry Number"
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:15832

[Term]
id: CHEBI:48083
name: carbamoylcarbamoyl group
relationship: is_substituent_group_from CHEBI:9889
is_a: CHEBI:33456

[Term]
id: CHEBI:15832
name: urea-1-carboxylate
alt_id: CHEBI:27219
alt_id: CHEBI:15293
def: "An urea that has formula C2H3N2O3." []
synonym: "(aminocarbonyl)carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "urea-1-carboxylate" EXACT [UniProt:]
synonym: "C2H3N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1/fC2H3N2O3/h4H,3H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVWRKZWQTYIKIY-APSWFXSKCM" EXACT InChIKey [ChEBI:]
xref: ChEBI:C01010 "KEGG COMPOUND"
xref: ChEBI:c0777 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "N,N''-sulfonyldiurea" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfonylurea" EXACT [ChEBI:]
synonym: "Sulfonylurea" EXACT [ChemIDplus:]
synonym: "C2H6N4O4S" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NS(=O)(=O)NC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)/f/h5-6H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRCPVGIMMWPWGT-AZLRSVLECY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35507-37-0 "CAS Registry Number"
relationship: has_role CHEBI:22180
is_a: CHEBI:38038
is_a: CHEBI:47857

[Term]
id: CHEBI:5383
name: glimepiride
alt_id: CHEBI:348357
def: "An urea that has formula C24H34N4O5S." []
synonym: "Glimepiride" EXACT [KEGG COMPOUND:]
synonym: "Amaryl" EXACT [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" EXACT [ChemIDplus:]
synonym: "C24H34N4O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25-27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIGIZIANZCJQQY-PLJOYGPPCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:93479-97-1 "CAS Registry Number"
xref: KEGG COMPOUND:93479-97-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07669 "KEGG COMPOUND"
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:28052
name: acetohexamide
alt_id: CHEBI:554070
alt_id: CHEBI:22175
alt_id: CHEBI:615240
alt_id: CHEBI:2395
def: "An urea that has formula C15H20N2O4S." []
synonym: "Dymelor" EXACT [ChemIDplus:]
synonym: "1-((p-Acetylphenyl)sulfonyl)-3-cyclohexylurea" EXACT [ChemIDplus:]
synonym: "4-Acetyl-N-((cyclohexylamino)carbonyl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "N-(p-Acetylphenylsulfonyl)-N'-cyclohexylurea" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGZSUPCWNCWDAN-XQMQJMAZCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:968-81-0 "CAS Registry Number"
xref: Beilstein:2225115 "Beilstein Registry Number"
xref: KEGG COMPOUND:968-81-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06806 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "Selenoharnstoff" EXACT [ChEBI:]
synonym: "carbamimidoselenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-selenourea" EXACT [ChemIDplus:]
synonym: "CH4N2Se" RELATED FORMULA [ChEBI:]
synonym: "NC(N)=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2Se/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYKVLICPFCEZOF-UBUOBULFCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:630-10-4 "CAS Registry Number"
xref: Beilstein:1734744 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:630-10-4 "CAS Registry Number"
xref: Gmelin:239756 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:16199
is_a: CHEBI:47857

[Term]
id: CHEBI:36946
name: thiourea
alt_id: CHEBI:46065
alt_id: CHEBI:529993
alt_id: CHEBI:29331
alt_id: CHEBI:35015
def: "A thiourea that has formula CH4N2S." []
synonym: "thiocarbamide" EXACT [NIST Chemistry WebBook:]
synonym: "carbonothioic diamide" EXACT [IUPAC:]
synonym: "Thiokarbamid" EXACT [ChEBI:]
synonym: "2-thiourea" EXACT [ChemIDplus:]
synonym: "thiocarbonic acid diamide" EXACT [ChemIDplus:]
synonym: "Thiocarbamid" EXACT [ChEBI:]
synonym: "Thioharnstoff" EXACT [ChEBI:]
synonym: "THIOUREA" EXACT [MSDchem:]
synonym: "thiourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "tu" EXACT [IUPAC:]
synonym: "H2NC(S)NH2" EXACT [ChEBI:]
synonym: "Thiourea" EXACT [KEGG COMPOUND:]
synonym: "CH4N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(N)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2S/c2-1(3)4/h(H4,2,3,4)/f/h2-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMGDCJDMYOKAJW-UBUOBULFCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:605327 "Beilstein Registry Number"
xref: Gmelin:1604 "Gmelin Registry Number"
xref: ChemIDplus:62-56-6 "CAS Registry Number"
xref: MSDchem:TOU "MSDchem"
xref: NIST Chemistry WebBook:62-56-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14415 "KEGG COMPOUND"
xref: KEGG COMPOUND:62-56-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36958
relationship: has_functional_parent CHEBI:16199
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" EXACT [ChemIDplus:]
synonym: "4-Bromophenylthiourea" EXACT [KEGG COMPOUND:]
synonym: "1-(4-bromophenyl)thiourea" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(p-bromophenyl)-2-thiourea" EXACT [ChemIDplus:]
synonym: "(4-bromophenyl)thiourea" EXACT [ChemIDplus:]
synonym: "p-bromophenylthiourea" EXACT [ChemIDplus:]
synonym: "N-p-Bromophenylthiourea" EXACT [KEGG COMPOUND:]
synonym: "C7H7BrN2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=S)Nc1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7BrN2S/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)/f/h10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRVQULNOKCOGHC-ACESRIFFCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14644 "KEGG COMPOUND"
xref: ChemIDplus:2646-30-2 "CAS Registry Number"
xref: ChemIDplus:2361884 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36946
is_a: CHEBI:51276

[Term]
id: CHEBI:48225
name: carbamothioyl group
relationship: is_substituent_group_from CHEBI:36946
is_a: CHEBI:33456

[Term]
id: CHEBI:5441
name: glyburide
alt_id: CHEBI:105582
def: "An urea that has formula C23H28ClN3O5S." []
synonym: "1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfonyl)-3-cyclohexylurea" EXACT [ChemIDplus:]
synonym: "glibenclamidum" EXACT INN [DrugBank:]
synonym: "Diabeta" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Glyburide" EXACT [KEGG COMPOUND:]
synonym: "glibenclamide" EXACT INN [KEGG DRUG:]
synonym: "Glynase" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Micronase" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "1-(p-(2-(5-chloro-2-methoxybenzamido)ethyl)benzenesulfonyl)-3-cyclohexylurea" EXACT [ChemIDplus:]
synonym: "glibenclamida" EXACT INN [DrugBank:]
synonym: "5-chloro-N-(2-(4-((((cyclohexylamino)carbonyl)amino)sulfonyl)phenyl)ethyl)-2-methoxybenzamide" EXACT [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)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25-27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNNLBTZKUZBEKO-PLJOYGPPCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07022 "KEGG COMPOUND"
xref: ChemIDplus:10238-21-8 "CAS Registry Number"
xref: Patent:NL6610580 "Patent"
xref: KEGG COMPOUND:10238-21-8 "CAS Registry Number"
xref: KEGG DRUG:D00336 "KEGG DRUG"
xref: Patent:NL6603398 "Patent"
xref: Patent:US3454635 "Patent"
xref: DrugBank:DB01016 "DrugBank"
xref: Beilstein:2230085 "Beilstein Registry Number"
relationship: has_role CHEBI:35526
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:27999
name: tolbutamide
alt_id: CHEBI:146726
alt_id: CHEBI:9616
alt_id: CHEBI:27019
def: "An urea that has formula C12H18N2O3S." []
synonym: "N-Butyl-N'-(p-tolylsulfonyl)urea" EXACT [ChemIDplus:]
synonym: "N-Butyl-N'-(4-methylphenylsulfonyl)urea" EXACT [ChemIDplus:]
synonym: "1-Butyl-3-(p-tolylsulfonyl)urea" EXACT [ChemIDplus:]
synonym: "Orinase (TN)" EXACT [KEGG DRUG:]
synonym: "N-(4-Methylphenylsulfonyl)-N'-butylurea" EXACT [ChemIDplus:]
synonym: "N-n-Butyl-N'-tosylurea" EXACT [ChemIDplus:]
synonym: "1-Butyl-3-(p-methylphenylsulfonyl)urea" EXACT [ChemIDplus:]
synonym: "N-[(butylamino)carbonyl]-4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Butyl-3-tosylurea" EXACT [ChemIDplus:]
synonym: "Tolbutamide" EXACT [KEGG COMPOUND:]
synonym: "C12H18N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLRGJRBPOGGCBT-KGCNKATMCC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00380 "KEGG DRUG"
xref: KEGG COMPOUND:C07148 "KEGG COMPOUND"
xref: KEGG COMPOUND:64-77-7 "CAS Registry Number"
is_a: CHEBI:35358
is_a: CHEBI:47857

[Term]
id: CHEBI:38214
name: monuron
alt_id: CHEBI:553517
def: "An urea that has formula C9H11ClN2O." []
synonym: "N-(4-chlorophenyl)-N',N'-dimethylurea" EXACT [IUPAC:]
synonym: "1,1-Dimethyl-3-(p-chlorophenyl)urea" EXACT [ChemIDplus:]
synonym: "N'-(4-chlorophenyl)-N,N-dimethylurea" EXACT [NIST Chemistry WebBook:]
synonym: "3-(p-Chlorophenyl)-1,1-dimethylurea" EXACT [ChemIDplus:]
synonym: "CMU" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-N'-(4-chlorophenyl)urea" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMLIZLVNXIYGCK-WXRBYKJCCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2097922 "Beilstein Registry Number"
xref: ChemIDplus:150-68-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:150-68-5 "CAS Registry Number"
relationship: has_role CHEBI:24527
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" EXACT [KEGG COMPOUND:]
synonym: "Glyoxyldiureide" EXACT [KEGG COMPOUND:]
synonym: "Allantoin" EXACT [KEGG COMPOUND:]
synonym: "(2,5-dioxo-4-imidazolidinyl)urea" EXACT [ChEBI:]
synonym: "5-ureidohydantoin" EXACT [ChEBI:]
synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC1NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=POJWUDADGALRAB-BANUENCFCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01551 "KEGG COMPOUND"
xref: KEGG COMPOUND:97-59-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27612
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" EXACT [KEGG COMPOUND:]
synonym: "(R)(-)-Allantoin" EXACT [KEGG COMPOUND:]
synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@@H]1NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6-8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=POJWUDADGALRAB-REXKBWFLDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02348 "KEGG COMPOUND"
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" EXACT [UniProt:]
synonym: "(S)(+)-allantoin" EXACT [ChEBI:]
synonym: "(S)-Allantoin" EXACT [KEGG COMPOUND:]
synonym: "(S)(+)-Allantoin" EXACT [KEGG COMPOUND:]
synonym: "C4H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@H]1NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6-8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=POJWUDADGALRAB-OLMYWSLNDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02350 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "diureidoacetic acid" EXACT [ChemIDplus:]
synonym: "Allantoic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC(NC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7-9H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUCLJNSWZCHRKL-KEXJAWJACQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1790227 "Beilstein Registry Number"
xref: Gmelin:240954 "Gmelin Registry Number"
xref: ChemIDplus:99-16-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00499 "KEGG COMPOUND"
xref: KEGG COMPOUND:99-16-1 "CAS Registry Number"
is_a: CHEBI:47857
relationship: is_conjugate_acid_of CHEBI:17536

[Term]
id: CHEBI:17536
name: allantoate
alt_id: CHEBI:13760
alt_id: CHEBI:22352
def: "An urea that has formula C4H6N4O4." []
synonym: "bis(carbamoylamino)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis[(aminocarbonyl)amino]acetate" EXACT [ChEBI:]
synonym: "diureidoacetate" EXACT [ChEBI:]
synonym: "allantoate" EXACT [UniProt:]
synonym: "C4H6N4O4" RELATED FORMULA [ChEBI:]
synonym: "C4H7N4O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(NC(N)=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H7N4O4/h7-8H,5-6H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUCLJNSWZCHRKL-AYQJSBQFCM" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00499 "KEGG COMPOUND"
is_a: CHEBI:47857
relationship: is_conjugate_base_of CHEBI:30837

[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" EXACT [KEGG COMPOUND:]
synonym: "4-Ureido-5-imidazolecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H6N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)Nc1[nH]cnc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8-10H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQSKWIHIUOGLHX-MXYBQJLYCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:10653 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05515 "KEGG COMPOUND"
is_a: CHEBI:38306
is_a: CHEBI:47857

[Term]
id: CHEBI:19924
name: 3-(3,4-dichlorophenyl)-1,1-dimethylurea
relationship: has_role CHEBI:26089
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: "diurea glyoxalate" EXACT [ChemIDplus:]
synonym: "acetylene carbamide" EXACT [NIST Chemistry WebBook:]
synonym: "glyoxalbiuret" EXACT [ChemIDplus:]
synonym: "acetyleneurea" EXACT [ChemIDplus:]
synonym: "acetylenediureine" EXACT [NIST Chemistry WebBook:]
synonym: "tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "glyoxaldiureine" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1NC2NC(=O)NC2N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N4O2/c9-3-5-1-2(7-3)8-4(10)6-1/h1-2H,(H2,5,7,9)(H2,6,8,10)/f/h5-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPVSTMAPERLKKM-BJFVQBFXCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:496-46-8 "CAS Registry Number"
xref: Beilstein:128826 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:496-46-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51444
relationship: is_substituent_group_from CHEBI:42946

[Term]
id: CHEBI:51448
name: cis-glycoluril residue
synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6(2H,5H)-tetrayl" EXACT [ChEBI:]
synonym: "cis-2,5-dioxodihydroimidazo[4,5-d]imidazole-1,3,4,6-tetrayl" EXACT [ChEBI:]
synonym: "C4H2N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51449
relationship: is_substituent_group_from CHEBI:37083

[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: "cucurbit[n]urils" EXACT [ChEBI:]
synonym: "cucurbiturile" EXACT [ChEBI:]
synonym: "cucurbit[n]uril" EXACT [ChEBI:]
synonym: "CB[n]" EXACT [ChEBI:]
synonym: "cucurbiturilo" EXACT [ChEBI:]
is_a: CHEBI:51430
relationship: has_part CHEBI:51448

[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" EXACT [ChEBI:]
synonym: "CB[6]" EXACT [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])N%14CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN2C%14=O)[C@]4([H])[C@@]5%19[H])[C@]6([H])[C@@]7%18[H])[C@]8([H])[C@@]9%17[H])[C@]%10([H])[C@@]%11%16[H])[C@]%12([H])[C@@]%13%15[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSBXTPRURXJCPF-DQWIULQBBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4933186 "Beilstein Registry Number"
xref: ChemIDplus:80262-44-8 "CAS Registry Number"
xref: Gmelin:1445189 "Gmelin Registry Number"
xref: Gmelin:1445227 "Gmelin Registry Number"
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)N%14CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN2C%14=O)[C@]4(O)[C@@]5%19O)[C@]6(O)[C@@]7%18O)[C@]8(O)[C@@]9%17O)[C@]%10(O)[C@@]%11%16O)[C@]%12(O)[C@@]%13%15O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPGXAHGJVOABRF-VROCLDNVBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:9544391 "Beilstein Registry Number"
is_a: CHEBI:51443
relationship: has_functional_parent CHEBI:51432

[Term]
id: CHEBI:51433
name: cucurbit[8]uril
def: "A cucurbituril that has formula C48H48N32O16." []
synonym: "CB[8]" EXACT [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])N%18CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN2C%18=O)[C@]4([H])[C@@]5%25[H])[C@]6([H])[C@@]7%24[H])[C@]8([H])[C@@]9%23[H])[C@]%10([H])[C@@]%11%22[H])[C@]%12([H])[C@@]%13%21[H])[C@]%14([H])[C@@]%15%20[H])[C@]%16([H])[C@@]%17%19[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CONWISUOKHSUDR-LBCLZKRDBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:8895183 "Beilstein Registry Number"
xref: Gmelin:1667104 "Gmelin Registry Number"
is_a: CHEBI:51431

[Term]
id: CHEBI:51434
name: cucurbit[7]uril
def: "A cucurbituril that has formula C42H42N28O14." []
synonym: "CB[7]" EXACT [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])N%16CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN2C%16=O)[C@]4([H])[C@@]5%22[H])[C@]6([H])[C@@]7%21[H])[C@]8([H])[C@@]9%20[H])[C@]%10([H])[C@@]%11%19[H])[C@]%12([H])[C@@]%13%18[H])[C@]%14([H])[C@@]%15%17[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDOBFUIMGBWEAB-XGFHMVPTBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9038507 "Beilstein Registry Number"
xref: Gmelin:2047207 "Gmelin Registry Number"
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)" EXACT [ChEBI:]
synonym: "C50H56N30O18Pt" RELATED FORMULA [ChEBI:]
synonym: "[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]13OC(=O)C(=O)O3.[H][C@@]45N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C(=O)N%18CN(C6=O)[C@]4([H])N%19CN%20C(=O)N(CN%21C(=O)N(CN%22C(=O)N(CN%23C(=O)N(CN%24C(=O)N(CN%25C(=O)N(CN5C%19=O)[C@]7([H])[C@@]8%25[H])[C@]9([H])[C@@]%10%24[H])[C@]%11([H])[C@@]%12%23[H])[C@]%13([H])[C@@]%14%22[H])[C@]%15([H])[C@@]%16%21[H])[C@]%17([H])[C@@]%18%20[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H42N28O14.C6H14N2.C2O4.Pt/q;;-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSXRTFYXDINGDM-BPZZKPLUDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51437
relationship: has_part CHEBI:31941
relationship: has_part CHEBI:51434

[Term]
id: CHEBI:51435
name: cucurbit[5]uril
def: "A cucurbituril that has formula C30H30N20O10." []
synonym: "CB[5]" EXACT [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])N%12CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN2C%12=O)[C@]4([H])[C@@]5%16[H])[C@]6([H])[C@@]7%15[H])[C@]8([H])[C@@]9%14[H])[C@]%10([H])[C@@]%11%13[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKSVEHYLRGITRK-QVQDFVARBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:9036846 "Beilstein Registry Number"
xref: Gmelin:2632103 "Gmelin Registry Number"
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)" EXACT [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])N%12CN%13C(=O)N(CN%14C(=O)N(CN%15C(=O)N(CN%16C(=O)N(CN2C%12=O)[C@]4([H])[C@@]5%16[H])[C@]6([H])[C@@]7%15[H])[C@]8([H])[C@@]9%14[H])[C@]%10([H])[C@@]%11%13[H].[H][C@@]%17%18N%19CN%20C(=O)N%21CN%22C(=O)N%23CN%24C(=O)N%25CN%26C(=O)N%27CN%28C(=O)N%29CN%30C(=O)N%31CN%32C(=O)N%33CN%34C(=O)N%35CN%36C(=O)N%37CN(C%19=O)[C@]%17([H])N%38CN%39C(=O)N(CN%40C(=O)N(CN%41C(=O)N(CN%42C(=O)N(CN%43C(=O)N(CN%44C(=O)N(CN%45C(=O)N(CN%46C(=O)N(CN%47C(=O)N(CN%18C%38=O)[C@]%20([H])[C@@]%21%47[H])[C@]%22([H])[C@@]%23%46[H])[C@]%24([H])[C@@]%25%45[H])[C@]%26([H])[C@@]%27%44[H])[C@]%28([H])[C@@]%29%43[H])[C@]%30([H])[C@@]%31%42[H])[C@]%32([H])[C@@]%33%41[H])[C@]%34([H])[C@@]%35%40[H])[C@]%36([H])[C@@]%37%39[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKGYPSDXRRISTA-HSAXTXBVBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:10773873 "Beilstein Registry Number"
is_a: CHEBI:51437
relationship: has_part CHEBI:51439
relationship: has_part CHEBI:51435

[Term]
id: CHEBI:51439
name: cucurbit[10]uril
def: "A cucurbituril that has formula C60H60N40O20." []
synonym: "CB[10]" EXACT [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])N%22CN%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(CN%30C(=O)N(CN%31C(=O)N(CN2C%22=O)[C@]4([H])[C@@]5%31[H])[C@]6([H])[C@@]7%30[H])[C@]8([H])[C@@]9%29[H])[C@]%10([H])[C@@]%11%28[H])[C@]%12([H])[C@@]%13%27[H])[C@]%14([H])[C@@]%15%26[H])[C@]%16([H])[C@@]%17%25[H])[C@]%18([H])[C@@]%19%24[H])[C@]%20([H])[C@@]%21%23[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJJRSBHJPIUSSF-YUMGADRSBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:10773716 "Beilstein Registry Number"
is_a: CHEBI:51431

[Term]
id: CHEBI:37083
name: cis-glycoluril
def: "A glycoluril that has formula C4H6N4O2." []
synonym: "GLYCOLURIL" EXACT [MSDchem:]
synonym: "cis-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h5-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPVSTMAPERLKKM-VULYJZGWDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5153 "Beilstein Registry Number"
xref: MSDchem:GLL "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h5-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPVSTMAPERLKKM-QAVAKWGEDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:42946

[Term]
id: CHEBI:16691
name: dethiobiotin
alt_id: CHEBI:14132
alt_id: CHEBI:4457
alt_id: CHEBI:23649
def: "An imidazolidinone that has formula C10H18N2O3." []
synonym: "6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dethiobiotin" EXACT [UniProt:]
synonym: "Desthiobiotin" EXACT [KEGG COMPOUND:]
synonym: "Dethiobiotin" EXACT [KEGG COMPOUND:]
synonym: "C10H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1NC(=O)NC1CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-MNZMCXTRCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:177518 "Beilstein Registry Number"
xref: KEGG COMPOUND:533-48-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01909 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:25384
is_a: CHEBI:47857
is_a: CHEBI:55370


[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" EXACT [ChemIDplus:]
synonym: "(4R-cis)-5-methyl-2-oxo-4-imidazolidinehexanoic acid" EXACT [ChemIDplus:]
synonym: "desthiobiotin" EXACT [ChemIDplus:]
synonym: "d-dethiobiotin" EXACT [ChemIDplus:]
synonym: "6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-dethiobiotin" EXACT [ChemIDplus:]
synonym: "C10H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-RQTZSDEGDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:84958 "Beilstein Registry Number"
xref: ChemIDplus:533-48-2 "CAS Registry Number"
is_a: CHEBI:16691
relationship: is_enantiomer_of CHEBI:37000

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-OAASHRPUDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:958699 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUTOLBMXDDTRRT-UJQALQFMDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:958698 "Beilstein Registry Number"
is_a: CHEBI:16691
relationship: is_enantiomer_of CHEBI:42280

[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" EXACT [ChemIDplus:]
synonym: "Tenidap" EXACT [ChemIDplus:]
synonym: "C14H9ClN2O3S" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)N1C(=O)\\C(=C(/O)c2cccs2)c2cc(Cl)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXIKEPCNDFVJKC-SUXSQEHDDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:120210-48-2 "CAS Registry Number"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35544
is_a: CHEBI:24828
is_a: CHEBI:47857
is_a: CHEBI:26961
is_a: CHEBI:36683

[Term]
id: CHEBI:37001
name: imidazolidin-2-one
alt_id: CHEBI:110050
def: "An imidazolidinone that has formula C3H6N2O." []
synonym: "2-imidazolidinone" EXACT [NIST Chemistry WebBook:]
synonym: "2-imidazolidone" EXACT [NIST Chemistry WebBook:]
synonym: "imidazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoethyleneurea" EXACT [ChemIDplus:]
synonym: "2-oxoimidazolidine" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-ethyleneurea" EXACT [ChemIDplus:]
synonym: "ethylene urea" EXACT [ChemIDplus:]
synonym: "imidazolid-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-ethyleneurea" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxomidazolidine" EXACT [ChemIDplus:]
synonym: "ethyleneurea" EXACT [ChemIDplus:]
synonym: "C3H6N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C1NCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAMHXTCMCPHKLN-NUMVZRSTCR" EXACT InChIKey [ChEBI:]
xref: Patent:US3242044 "Patent"
xref: ChemIDplus:120-93-4 "CAS Registry Number"
xref: Beilstein:106252 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:120-93-4 "CAS Registry Number"
xref: Gmelin:100867 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "N-(aminocarbonyl)benzamide" EXACT [ChemIDplus:]
synonym: "N-carbamoylbenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Benzoylurea" EXACT [ChemIDplus:]
synonym: "C8H8N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)NC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O2/c9-8(12)10-7(11)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)/f/h10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRYILSDLIGTCOP-ACESRIFFCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:614-22-2 "CAS Registry Number"
xref: Beilstein:2045538 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOWNVPAUWYHLQX-CYSPOYASCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86811-58-7 "CAS Registry Number"
relationship: has_role CHEBI:39316
is_a: CHEBI:38806
relationship: has_functional_parent CHEBI:39416
is_a: CHEBI:38657

[Term]
id: CHEBI:38494
name: benzoylurea insecticide
synonym: "benzoylurea insecticides" EXACT [ChEBI:]
relationship: has_role CHEBI:39379
relationship: has_functional_parent CHEBI:39416

[Term]
id: CHEBI:34703
name: diflubenzuron
alt_id: CHEBI:172428
def: "A benzoylurea insecticide that has formula C14H9ClF2N2O2." []
synonym: "Diflubenzuron" EXACT [KEGG COMPOUND:]
synonym: "1-(p-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" EXACT [ChemIDplus:]
synonym: "N-[(4-chlorophenyl)carbamoyl]-2,6-difluorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-Chlorophenylcarbamoyl)-2,6-difluorobenzamide" EXACT [KEGG COMPOUND:]
synonym: "N-{[(4-chlorophenyl)amino]carbonyl}-2,6-difluorobenzamide" EXACT [ChEBI:]
synonym: "difluron" EXACT [NIST Chemistry WebBook:]
synonym: "1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea" EXACT [ChemIDplus:]
synonym: "C14H9ClF2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQQYTWIFVNKMRW-VEWCPZSHCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:35367-38-5 "CAS Registry Number"
xref: ChemIDplus:35367-38-5 "CAS Registry Number"
xref: ChemIDplus:2162461 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:35367-38-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14427 "KEGG COMPOUND"
is_a: CHEBI:38494
relationship: has_functional_parent CHEBI:38584
relationship: has_role CHEBI:23092

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30-31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UISUNVFOGSJSKD-PUXXYCQMCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71422-67-8 "CAS Registry Number"
xref: Beilstein:8369967 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCKNFPQPGUWFHO-CYSPOYASCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:113036-88-7 "CAS Registry Number"
relationship: has_role CHEBI:39316
is_a: CHEBI:38494

[Term]
id: CHEBI:39376
name: (E)-flucycloxuron
alt_id: CHEBI:479263
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCKNFPQPGUWFHO-JAIRVQLRDG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCKNFPQPGUWFHO-LXBSVIKMDV" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYLHNOVXKPXDIP-CYSPOYASCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:101463-69-8 "CAS Registry Number"
xref: Beilstein:8398323 "Beilstein Registry Number"
xref: Patent:US4698365 "Patent"
is_a: CHEBI:38494
relationship: has_role CHEBI:39316
relationship: has_functional_parent CHEBI:39258

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGNPBRKPHBKNKX-SPEPDGBUCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86479-06-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea" EXACT [ChemIDplus:]
synonym: "Fluphenacur" 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: "Lufenuron" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28-29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWPJGUXAGUPAHP-LKHHGCNMCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8398291 "Beilstein Registry Number"
xref: ChemIDplus:103055-07-8 "CAS Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C17H9ClF8N2O4" RELATED FORMULA [ChEBI:]
synonym: "FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJPPVKZQTLUDBO-VEORKLDJCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116714-46-6 "CAS Registry Number"
xref: Beilstein:5465888 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTYGAJLZOJPJGH-CYSPOYASCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121451-02-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "1-(3,5-dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)urea" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJDWRQLODFKPEL-XBTAAFKLCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99039-56-2 "CAS Registry Number"
xref: ChemIDplus:83121-18-0 "CAS Registry Number"
xref: Beilstein:8229925 "Beilstein Registry Number"
is_a: CHEBI:38494

[Term]
id: CHEBI:39388
name: triflumuron
def: "A benzoylurea insecticide that has formula C15H10ClF3N2O3." []
synonym: "2-chloro-N-{[4-(trifluoromethoxy)phenyl]carbamoyl}benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(o-chlorobenzoyl)-3-(p-(trifluoromethoxy)phenyl)urea" EXACT [ChemIDplus:]
synonym: "2-chloro-N-({[4-(trifluoromethoxy)phenyl]amino}carbonyl)benzamide" EXACT [IUPAC:]
synonym: "Triflumuron" EXACT [ChemIDplus:]
synonym: "C15H10ClF3N2O3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAIPTRIXGHTTNT-BDGWVKIOCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2776684 "Beilstein Registry Number"
xref: ChemIDplus:64628-44-0 "CAS Registry Number"
is_a: CHEBI:38494

[Term]
id: CHEBI:335220
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
alt_id: CHEBI:39879
is_a: CHEBI:46732
is_a: CHEBI:38260
is_a: CHEBI:26410
is_a: CHEBI:47857

[Term]
id: CHEBI:385843
name: (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one
alt_id: CHEBI:40612
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:474070
name: (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
alt_id: CHEBI:41994
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:125377
name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one
alt_id: CHEBI:42082
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:148146
name: (4R,5S,6S,7R)-1,3-diallyl-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
alt_id: CHEBI:39716
is_a: CHEBI:46948
is_a: CHEBI:47857

[Term]
id: CHEBI:108572
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
alt_id: CHEBI:39583
is_a: CHEBI:46948
is_a: CHEBI:47857
is_a: CHEBI:22702
is_a: CHEBI:22715

[Term]
id: CHEBI:147608
name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-naphthylmethyl)-1,3-diazepan-2-one
alt_id: CHEBI:46492
is_a: CHEBI:46948
is_a: CHEBI:47857
is_a: CHEBI:25477

[Term]
id: CHEBI:187920
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
alt_id: CHEBI:40328
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:267995
name: 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
alt_id: CHEBI:40953
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" EXACT [IUPAC:]
synonym: "Buprofezin" EXACT [KEGG COMPOUND:]
synonym: "C16H23N3OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)N1C(=O)N(CSC1=NC(C)(C)C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRLVTUNWOQKEAI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:69327-76-0 "CAS Registry Number"
xref: KEGG COMPOUND:69327-76-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10912 "KEGG COMPOUND"
xref: ChemIDplus:1010518 "Beilstein Registry Number"
is_a: CHEBI:38781
relationship: has_role CHEBI:39378
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" EXACT [IUPAC:]
synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N1C(=O)N(CS\\C1=N\\C(C)(C)C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRLVTUNWOQKEAI-SAPNQHFABA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8324923 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C16H23N3OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N1C(=O)N(CS\\C1=N/C(C)(C)C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRLVTUNWOQKEAI-VKAVYKQEBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:8625926 "Beilstein Registry Number"
is_a: CHEBI:3218

[Term]
id: CHEBI:352770
name: N-\{(1S)-1-[(1R)-2-benzyloxy-1-cyanoethylcarbamoyl]-3-methylbutyl\}morpholine-4-carboxamide
alt_id: CHEBI:41203
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:458896
name: N-[(1R)-1-[(benzylsulfonyl)methyl]-2-\{[(1S)-1-methyl-2-\{[4-(trifluoromethoxy)phenyl]amino\}ethyl]amino\}-2-oxoethyl]morpholine-4-carboxamide
alt_id: CHEBI:42859
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:548090
name: N(2)-(morpholin-4-ylcarbonyl)-N(1)-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-enyl]-D-leucinamide
alt_id: CHEBI:554676
alt_id: CHEBI:41293
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" EXACT [ChEBI:]
synonym: "carbamoylamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH-CO-NH2" EXACT [ChEBI:]
synonym: "H2N-CO-NH-" EXACT [IUPAC:]
synonym: "ureido" EXACT [IUPAC:]
synonym: "(aminocarbonyl)amino" EXACT [IUPAC:]
synonym: "CH3N2O" RELATED FORMULA [ChEBI:]
relationship: is_tautomer_of CHEBI:48350
is_a: CHEBI:33456
relationship: is_substituent_group_from CHEBI:16199
relationship: is_tautomer_of CHEBI:48231

[Term]
id: CHEBI:48231
name: [amino(hydroxy)methylidene]amino group
synonym: "2-isoureido" EXACT [IUPAC:]
synonym: "H2N-C(OH)=N-" EXACT [IUPAC:]
synonym: "[amino(hydroxy)methylidene]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-N=C(OH)-NH2" EXACT [IUPAC:]
synonym: "CH3N2O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16199
relationship: is_tautomer_of CHEBI:48349
relationship: is_tautomer_of CHEBI:48350
is_a: CHEBI:24433

[Term]
id: CHEBI:32285
name: ((13)C)urea
def: "An urea that has formula CH4N2O." []
synonym: "Urea (13C)" EXACT [KEGG DRUG:]
synonym: "Urea C13" EXACT [KEGG DRUG:]
synonym: "((13)C)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "Helicosol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "CH4N2O" RELATED FORMULA [KEGG DRUG:]
synonym: "N[13C](N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1/f/h2-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSQUKJJJFZCRTK-YSHFCXSGGQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01749 "KEGG DRUG"
xref: Gmelin:239595 "Gmelin Registry Number"
xref: Beilstein:1700364 "Beilstein Registry Number"
is_a: CHEBI:16199

[Term]
id: CHEBI:26556
name: 1-ribosylimidazolecarboxamide
synonym: "1-ribosylimidazolecarboxamides" EXACT [ChEBI:]
is_a: CHEBI:37293
is_a: CHEBI:29347

[Term]
id: CHEBI:28498
name: 5-amino-1-ribofuranosylimidazole-4-carboxamide
alt_id: CHEBI:20539
alt_id: CHEBI:2025
is_a: CHEBI:22512
is_a: CHEBI:26556

[Term]
id: CHEBI:37290
name: 1-(phosphoribosyl)imidazolecarboxamide
synonym: "1-(phosphoribosyl)imidazolecarboxamides" EXACT [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:620463
alt_id: CHEBI:573
alt_id: CHEBI:12102
alt_id: CHEBI:585185
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" EXACT [KEGG COMPOUND:]
synonym: "AICAR" EXACT [KEGG COMPOUND:]
synonym: "5-Aminoimidazole-4-carboxamide ribotide" EXACT [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxamide" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxamide" EXACT [KEGG COMPOUND:]
synonym: "5-Phosphoribosyl-4-carbamoyl-5-aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "5'-phosphoribosyl-5-amino-4-imidazolecarboxamide" EXACT [ChEBI:]
synonym: "5-phosphoribosyl-4-carbamoyl-5-aminoimidazole" EXACT [ChEBI:]
synonym: "5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [ChEBI:]
synonym: "1-(5'-phosphoribosyl)-5-amino-4-imidazolecarboxamide" EXACT [ChEBI:]
synonym: "5'-phospho-ribosyl-5-amino-4-imidazole carboxamide" EXACT [ChEBI:]
synonym: "5-aminoimidazole-4-carboxamide ribotide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOTGFIUVDGNKRI-JBGRYKIDDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04677 "KEGG COMPOUND"
xref: KEGG COMPOUND:3031-94-5 "CAS Registry Number"
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:585186
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" EXACT [ChEBI:]
synonym: "1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide" EXACT [ChEBI:]
synonym: "5-formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" EXACT [ChEBI:]
synonym: "1-(5'-Phosphoribosyl)-5-formamido-4-imidazolecarboxamide" EXACT [KEGG COMPOUND:]
synonym: "5-Formamido-1-(5-phosphoribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "5-Formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-5-formamido-4-imidazolecarboxamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,19-20H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABCOOORLYAOBOZ-XNTMYSEMDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:58077 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04734 "KEGG COMPOUND"
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: "1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" EXACT [UniProt:]
synonym: "5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "N-(5'-Phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" EXACT [KEGG COMPOUND:]
synonym: "1-(5-Phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino]imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "N-(5'-Phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" EXACT [KEGG COMPOUND:]
synonym: "Phosphoribosyl-formimino-AICAR-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-(5'-phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" EXACT [ChEBI:]
synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" EXACT [ChEBI:]
synonym: "N-(5'-phospho-D-ribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" EXACT [ChEBI:]
synonym: "N-(5'-phosphoribosylformimino)-5-amino-1-(5''-phosphoribosyl)-4-imidazolecarboxamide" EXACT [ChEBI:]
synonym: "5-(5-phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,26-27,29-30H,16H2/b17-3+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOUSHGMTBIIAHR-ROWXXTKNDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04896 "KEGG COMPOUND"
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:7090
alt_id: CHEBI:12100
alt_id: CHEBI:39698
def: "A 1-(phosphoribosyl)imidazolecarboxamide that has formula C15H25N5O15P2." []
synonym: "N(1)-(5'-phosphoribulosyl)-formimino-5-aminoimidazole-4-carboxamide ribonucleotide" EXACT [ChEBI:]
synonym: "PRFAR" EXACT [ChEBI:]
synonym: "5-[(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino]-1-(5-phosphoribosyl)imidazole-4-carboxamide" EXACT [KEGG COMPOUND:]
synonym: "N-(5'-Phospho-D-1'-ribulosylformimino)-5-amino-1-(5''-phospho-D-ribosyl)-4-imidazolecarboxamide" EXACT [KEGG COMPOUND:]
synonym: "Phosphoribulosyl-formimino-AICAR-phosphate" EXACT [KEGG COMPOUND:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,27-28,30-31H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLKFNHOCHNCLII-GPWALFNXDH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12795595 "PubMed citation"
xref: KEGG COMPOUND:C04916 "KEGG COMPOUND"
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:18965
alt_id: CHEBI:572
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)-5-amino-4-(N-succinocarboxamide)-imidazole" EXACT [ChEBI:]
synonym: "5'-phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" EXACT [ChEBI:]
synonym: "(S)-2-[5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" EXACT [ChEBI:]
synonym: "1-(5'-phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" EXACT [ChEBI:]
synonym: "1-(5'-Phosphoribosyl)-4-(N-succinocarboxamide)-5-aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-(N-succinocarboxamide)-imidazole" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,23,25-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAQGHJTUZRHGAC-BACIYNLODU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04823 "KEGG COMPOUND"
is_a: CHEBI:37290
relationship: has_functional_parent CHEBI:15741
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:7089
alt_id: CHEBI:21470
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" EXACT [ChEBI:]
synonym: "coumarylagmatine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17-18H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKIHYQWCLCDMMI-TVFBPTNWCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2658799 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04498 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58644
is_a: CHEBI:23247

[Term]
id: CHEBI:17460
name: lipoamide
alt_id: CHEBI:14518
alt_id: CHEBI:6491
alt_id: CHEBI:25055
def: "A dithiolane that has formula C8H15NOS2." []
synonym: "Thioctamide" EXACT [ChemIDplus:]
synonym: "vitamin N" EXACT [ChemIDplus:]
synonym: "alpha-lipoic acid amide" EXACT [ChemIDplus:]
synonym: "5-(1,2-dithiolan-3-yl)pentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "lipoamide" EXACT [UniProt:]
synonym: "Lipoamide" EXACT [KEGG COMPOUND:]
synonym: "Thioctic acid amide" EXACT [KEGG COMPOUND:]
synonym: "C8H15NOS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC1CCSS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCCDDURTIIUXBY-JSGPKCTECT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:940-69-2 "CAS Registry Number"
xref: Beilstein:122470 "Beilstein Registry Number"
xref: Gmelin:1126642 "Gmelin Registry Number"
xref: KEGG COMPOUND:940-69-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00248 "KEGG COMPOUND"
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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Benzchinamid" EXACT [ChEBI:]
synonym: "benzquinamide" RELATED INN [ChEBI:]
synonym: "benzquinamida" EXACT INN [ChEBI:]
synonym: "2-(acetoxy)-N,N-diethyl-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-2H-benzo[a]quinolizine-3-carboxamide" EXACT [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" EXACT [ChemIDplus:]
synonym: "benzquinamidum" EXACT INN [ChEBI:]
synonym: "BZQ" EXACT [NIST Chemistry WebBook:]
synonym: "C22H32N2O5" RELATED FORMULA [KEGG DRUG:]
synonym: "CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSZILQVIPPROJI-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:502385 "Beilstein Registry Number"
xref: DrugBank:DB00767 "DrugBank"
xref: KEGG DRUG:D00243 "KEGG DRUG"
xref: ChemIDplus:63-12-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:63-12-7 "CAS Registry Number"
is_a: CHEBI:29347
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:48876

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSZILQVIPPROJI-FHWLQOOXBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:502386 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSZILQVIPPROJI-GBESFXJTBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:502387 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "2,6-dichlorobenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BAM" EXACT [ChemIDplus:]
synonym: "2,6-BAM" EXACT [ChemIDplus:]
synonym: "2,6-Dichlorobenzamide" EXACT [KEGG COMPOUND:]
synonym: "DCB" EXACT [KEGG COMPOUND:]
synonym: "C7H5Cl2NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHSPCUHPSIUQRB-GIMVELNWCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2008-58-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:2008-58-4 "CAS Registry Number"
xref: Beilstein:1869103 "Beilstein Registry Number"
xref: KEGG COMPOUND:2008-58-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10934 "KEGG COMPOUND"
is_a: CHEBI:36683
relationship: has_role CHEBI:24527
relationship: has_role CHEBI:26619
is_a: CHEBI:22702

[Term]
id: CHEBI:28179
name: benzamide
alt_id: CHEBI:3021
alt_id: CHEBI:101371
alt_id: CHEBI:22701
alt_id: CHEBI:46351
def: "A benzamide that has formula C7H7NO." []
synonym: "Benzoylamide" EXACT [ChemIDplus:]
synonym: "Benzoic acid amide" EXACT [ChemIDplus:]
synonym: "Phenylcarboxyamide" EXACT [ChemIDplus:]
synonym: "Phenylcarboxamide" EXACT [ChemIDplus:]
synonym: "benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzenecarboxamide" EXACT [ChemIDplus:]
synonym: "Benzamide" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)/f/h8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXDAEFPNCMNJSK-FSHFIPFOCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-21-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:55-21-0 "CAS Registry Number"
xref: Beilstein:385876 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09815 "KEGG COMPOUND"
xref: KEGG COMPOUND:55-21-0 "CAS Registry Number"
xref: ChEBI:c0368 "UM-BBD compID"
is_a: CHEBI:22702

[Term]
id: CHEBI:45783
name: imatinib
alt_id: CHEBI:45781
alt_id: CHEBI:188797
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" EXACT [MSDchem:]
synonym: "4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide" RELATED [MSDchem:]
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" EXACT [ChemIDplus:]
synonym: "alpha-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide" EXACT [ChemIDplus:]
synonym: "C29H31N7O" RELATED FORMULA [ChemIDplus:]
synonym: "CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTUFNOKKBVMGRW-RPGFEBOUCX" EXACT InChIKey [ChEBI:]
xref: Patent:EP564409 "Patent"
xref: DrugBank:DB00619 "DrugBank"
xref: Patent:US5521184 "Patent"
xref: MSDchem:STI "MSDchem"
xref: Beilstein:7671333 "Beilstein Registry Number"
xref: ChemIDplus:152459-95-5 "CAS Registry Number"
is_a: CHEBI:46920
relationship: has_functional_parent CHEBI:28179
relationship: has_role CHEBI:38637
relationship: has_role CHEBI:35610
is_a: CHEBI:39447

[Term]
id: CHEBI:31690
name: imatinib methanesulfonate
alt_id: CHEBI:586046
alt_id: CHEBI:596507
alt_id: CHEBI:585100
def: "A methanesulfonate salt that has formula C30H35N7O4S." []
synonym: "imatinib methansulfonate" EXACT [DrugBank:]
synonym: "Glivec" EXACT 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" EXACT [KEGG DRUG:]
synonym: "Gleevec" EXACT BRAND_NAME [DrugBank:]
synonym: "imatinib mesilate" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32,34H;2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLMAHDNUQAMNNX-YDGORBTKCW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00619 "DrugBank"
xref: Beilstein:10229624 "Beilstein Registry Number"
xref: ChemIDplus:220127-57-1 "CAS Registry Number"
xref: Patent:WO9903854 "Patent"
xref: Patent:WO2004106326 "Patent"
xref: KEGG DRUG:D01441 "KEGG DRUG"
xref: KEGG DRUG:220127-57-1 "CAS Registry Number"
relationship: has_part CHEBI:45783
relationship: has_role CHEBI:35610
is_a: CHEBI:38037

[Term]
id: CHEBI:39083
name: linkable imatinib analogue
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h34,36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYQHZALGPJRESJ-XWQTZBKQCG" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:45783

[Term]
id: CHEBI:50520
name: benzamido group
synonym: "benzamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-CO-NH-" EXACT [IUPAC:]
synonym: "benzoylamino" EXACT [IUPAC:]
synonym: "(phenylcarbonyl)amino" EXACT [ChEBI:]
synonym: "C7H7NO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28179
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: "CC1C=CC(\\C=C1)=N\\C(=O)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H13NO/c1-11-7-9-13(10-8-11)15-14(16)12-5-3-2-4-6-12/h2-11H,1H3/b15-13-" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLUJSANZWTYRC-SQFISAMPBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:160141 "Beilstein Registry Number"
is_a: CHEBI:51517
relationship: has_functional_parent CHEBI:28179
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" EXACT INN [ChemIDplus:]
synonym: "trimetobenzamida" EXACT INN [ChemIDplus:]
synonym: "N-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4,5-trimethoxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[[4-(2-dimethylaminoethoxy)phenyl]methyl]-3,4,5-trimethoxybenzamide" EXACT [DrugBank:]
synonym: "C21H28N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1OC)C(=O)NCc1ccc(OCCN(C)C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEZBIKUBAYAZIU-QWOVJGMICI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:138-56-7 "CAS Registry Number"
xref: KEGG DRUG:D08643 "KEGG DRUG"
xref: DrugBank:DB00662 "DrugBank"
xref: Beilstein:2186451 "Beilstein Registry Number"
xref: KEGG COMPOUND:138-56-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07178 "KEGG COMPOUND"
is_a: CHEBI:50996
relationship: has_role CHEBI:50919
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:441327
name: N-[3-([4,5'-bipyrimidin]-2-ylamino)-4-methylphenyl]-4-\{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl\}-3-(trifluoromethyl)benzamide
alt_id: CHEBI:39956
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:464445
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
alt_id: CHEBI:43326
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:188376
name: 4-[(4-methylpiperazin-1-yl)methyl]-N-\{3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl\}benzamide
alt_id: CHEBI:44144
is_a: CHEBI:46909
is_a: CHEBI:22702
is_a: CHEBI:46920

[Term]
id: CHEBI:466718
name: 4-[4-(biphenyl-2-ylmethyl)piperazin-1-yl]-N-[4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrobenzenesulfonyl]benzamide
alt_id: CHEBI:43787
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:351289
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
alt_id: CHEBI:44367
is_a: CHEBI:46949
is_a: CHEBI:38038
is_a: CHEBI:46950
is_a: CHEBI:22702

[Term]
id: CHEBI:186927
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
alt_id: CHEBI:46527
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:423428
name: 3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
alt_id: CHEBI:46552
is_a: CHEBI:38785
is_a: CHEBI:37143
is_a: CHEBI:24828
is_a: CHEBI:22702
is_a: CHEBI:38198

[Term]
id: CHEBI:423598
name: 3-fluoro-5-morpholin-4-yl-N-[3-(2-pyridin-4-ylethyl)-1H-indol-5-yl]benzamide
alt_id: CHEBI:43765
is_a: CHEBI:24828
is_a: CHEBI:26421
is_a: CHEBI:37143
is_a: CHEBI:38785
is_a: CHEBI:22702

[Term]
id: CHEBI:423258
name: 3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-ylbenzamide
alt_id: CHEBI:43677
is_a: CHEBI:37143
is_a: CHEBI:24828
is_a: CHEBI:38785
is_a: CHEBI:22702

[Term]
id: CHEBI:466605
name: 4-methyl-3-(\{3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl\}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
alt_id: CHEBI:44255
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
alt_id: CHEBI:486467
def: "A benzamide that has formula C17H15N5O2." []
synonym: "4-(2-carbamoylanilino)-2-(3-hydroxyanilino)pyrimidine" EXACT [ChEBI:]
synonym: "2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE" EXACT [MSDchem:]
synonym: "2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H15N5O2" RELATED FORMULA [MSDchem:]
synonym: "NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20-21H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHPKKGUGRGRSGA-SRJLMZSRCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:10700980 "Beilstein Registry Number"
xref: MSDchem:859 "MSDchem"
is_a: CHEBI:38338
is_a: CHEBI:22702
relationship: has_role CHEBI:37699

[Term]
id: CHEBI:170963
name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide
alt_id: CHEBI:47115
is_a: CHEBI:48435
is_a: CHEBI:36683
is_a: CHEBI:22702

[Term]
id: CHEBI:171072
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
alt_id: CHEBI:45180
is_a: CHEBI:48435
is_a: CHEBI:22702

[Term]
id: CHEBI:271228
name: 4-\{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino\}benzamide
alt_id: CHEBI:45702
is_a: CHEBI:48503
is_a: CHEBI:38338
is_a: CHEBI:22702

[Term]
id: CHEBI:466545
name: N-\{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl\}-4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
alt_id: CHEBI:45275
is_a: CHEBI:46909
is_a: CHEBI:37143
is_a: CHEBI:22702

[Term]
id: CHEBI:510988
name: N-\{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl\}-3-(trifluoromethyl)benzamide
alt_id: CHEBI:44095
is_a: CHEBI:46909
is_a: CHEBI:37143
is_a: CHEBI:22702

[Term]
id: CHEBI:441442
name: N-\{5-[(7-\{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy\}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl\}benzamide
alt_id: CHEBI:43142
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:253868
name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
alt_id: CHEBI:47474
is_a: CHEBI:36683
is_a: CHEBI:48634
is_a: CHEBI:22702

[Term]
id: CHEBI:466717
name: 4-(4-benzyl-4-methoxypiperidin-1-yl)-N-[(4-\{[1,1-dimethyl-2-(phenylsulfanyl)ethyl]amino\}-3-nitrophenyl)sulfonyl]benzamide
alt_id: CHEBI:43834
is_a: CHEBI:26151
is_a: CHEBI:22702
is_a: CHEBI:35716

[Term]
id: CHEBI:466689
name: N-[(4-\{[1,1-dimethyl-2-(phenylthio)ethyl]amino\}-3-nitrophenyl)sulfonyl]-4-(4,4-dimethylpiperidin-1-yl)benzamide
alt_id: CHEBI:43863
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
alt_id: CHEBI:127341
def: "A benzamide that has formula C13H21N3O." []
synonym: "procainamida" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "p-Aminobenzoic diethylaminoethylamide" EXACT [ChemIDplus:]
synonym: "Biocoryl" EXACT BRAND_NAME [DrugBank:]
synonym: "procainamide" RELATED INN [ChemIDplus:]
synonym: "p-Amino-N-(2-diethylaminoethyl)benzamide" EXACT [ChemIDplus:]
synonym: "C13H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCNC(=O)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=REQCZEXYDRLIBE-YAQRNVERCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-06-9 "CAS Registry Number"
xref: DrugBank:DB01035 "DrugBank"
xref: Beilstein:2214285 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07401 "KEGG COMPOUND"
relationship: has_role CHEBI:38633
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:50427
is_a: CHEBI:22702

[Term]
id: CHEBI:6343
name: labetalol
alt_id: CHEBI:101785
def: "A secondary amine that has formula C19H24N2O3." []
synonym: "labetalolum" EXACT 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: "3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol" EXACT [ChemIDplus:]
synonym: "labetalol" RELATED INN [ChEBI:]
synonym: "5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide" EXACT [ChemIDplus:]
synonym: "Labetalol" EXACT [KEGG COMPOUND:]
synonym: "C19H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGUAFYQXFOLMHL-HPHMPNDVCQ" EXACT InChIKey [ChEBI:]
xref: Patent:DE2032642 "Patent"
xref: KEGG COMPOUND:C07063 "KEGG COMPOUND"
xref: Patent:US4012444 "Patent"
xref: Beilstein:2948416 "Beilstein Registry Number"
xref: ChemIDplus:36894-69-6 "CAS Registry Number"
xref: DrugBank:DB00598 "DrugBank"
is_a: CHEBI:22702
relationship: has_role CHEBI:35674
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMJKKMLLEHNELP-OKPOJWAQCP" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:52009
is_a: CHEBI:22702
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:48739
name: naphthalenecarboxamide
synonym: "naphthalenecarboxamides" EXACT [ChEBI:]
is_a: CHEBI:25477
is_a: CHEBI:22645

[Term]
id: CHEBI:496439
name: N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide
alt_id: CHEBI:41242
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:116736
alt_id: CHEBI:40563
alt_id: CHEBI:22159
def: "An acetamide that has formula C2H5NO." []
synonym: "Ethanamid" EXACT [ChEBI:]
synonym: "methanecarboxamide" EXACT [ChemIDplus:]
synonym: "Essigsaeureamid" EXACT [ChEBI:]
synonym: "Azetamid" EXACT [ChEBI:]
synonym: "Acetamid" EXACT [ChEBI:]
synonym: "ethanamide" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid amide" EXACT [ChemIDplus:]
synonym: "CH3CONH2" EXACT [NIST Chemistry WebBook:]
synonym: "acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetamide" EXACT [KEGG COMPOUND:]
synonym: "ACETAMIDE" EXACT [MSDchem:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLFVBJFMPXGRIB-ZZOWFUDICC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:60-35-5 "CAS Registry Number"
xref: Gmelin:1500 "Gmelin Registry Number"
xref: ChemIDplus:1071207 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06244 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-35-5 "CAS Registry Number"
xref: MSDchem:ACM "MSDchem"
xref: ChemIDplus:60-35-5 "CAS Registry Number"
xref: UM-BBD:c0658 "UM-BBD compID"
relationship: is_tautomer_of CHEBI:49028
is_a: CHEBI:22160

[Term]
id: CHEBI:32497
name: thioacetamide
synonym: "Acetothioamide" EXACT [ChemIDplus:]
synonym: "Thioacetimidic acid" EXACT [ChemIDplus:]
synonym: "ethanethioamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "TAA" EXACT [NIST Chemistry WebBook:]
synonym: "Thioactamide" EXACT [NIST Chemistry WebBook:]
synonym: "Thiacetamide" EXACT [ChemIDplus:]
synonym: "C2H5NS" RELATED FORMULA [ChemIDplus:]
synonym: "CC(N)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUKQRDCYNOVPGJ-ZZOWFUDICD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:62-55-5 "CAS Registry Number"
xref: Beilstein:506006 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:16031
name: indole-3-acetamide
alt_id: CHEBI:24800
alt_id: CHEBI:5904
alt_id: CHEBI:14446
def: "An indole that has formula C10H10N2O." []
synonym: "2-(1H-indol-3-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indole-3-acetamide" EXACT [NIST Chemistry WebBook:]
synonym: "indoleacetamide" EXACT [ChemIDplus:]
synonym: "3-indoleacetamide" EXACT [NIST Chemistry WebBook:]
synonym: "Indole-3-acetamide" EXACT [KEGG COMPOUND:]
synonym: "indole-3-acetamide" EXACT [UniProt:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOAMBXDOGPRZLP-QMLCPYSLCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:879-37-8 "CAS Registry Number"
xref: Beilstein:143368 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:879-37-8 "CAS Registry Number"
xref: KEGG COMPOUND:879-37-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27856
is_a: CHEBI:24828

[Term]
id: CHEBI:38731
name: N-methyl-2-sulfanylacetamide
synonym: "N-methyl-2-sulfanylacetamide" EXACT [ChEBI:]
synonym: "2-mercapto-N-methylacetamide" EXACT [ChEBI:]
synonym: "C3H7NOS" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSJNRJYQQPRCLF-JLSKMEETCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1740652 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:38730
name: omethoate
def: "An organothiophosphate insecticide that has formula C5H12NO4PS." []
synonym: "2-Dimethoxyphosphinoylthio-N-methylacetamide" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-dimethyl S-(2-(methylamino)-2-oxoethyl) ester" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl-S-(N-methylcarbamoylmethyl)phosphorothioate" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] thiophosphate" EXACT [IUPAC:]
synonym: "Dimethoxon" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorothioate" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl S-[(methylcarbamoyl)methyl] phosphorothioate" EXACT [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" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl S-(N-methylcarbamoylmethyl) thiophosphate" EXACT [ChemIDplus:]
synonym: "C5H12NO4PS" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)CSP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZXOQEXFMJCDPG-BRMMOCHJCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1113-02-6 "CAS Registry Number"
xref: ChemIDplus:1113-02-6 "CAS Registry Number"
xref: Beilstein:1785256 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38731

[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" EXACT [ChemIDplus:]
synonym: "Phosphamide" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] dithiophosphate" EXACT [IUPAC:]
synonym: "2-Dimethoxyphosphinothioylthio-N-methylacetamide" EXACT [ChemIDplus:]
synonym: "C5H12NO3PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)CSP(=S)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCWXGJITAZMZEV-BRMMOCHJCN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:60-51-5 "CAS Registry Number"
xref: KEGG COMPOUND:60-51-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14326 "KEGG COMPOUND"
xref: ChemIDplus:60-51-5 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:37733
relationship: has_functional_parent CHEBI:38731

[Term]
id: CHEBI:31576
name: ethyl piperidinoacetylaminobenzoate
is_a: CHEBI:36054
is_a: CHEBI:26151
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856
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
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:48374
name: acetamido group
alt_id: CHEBI:47971
alt_id: CHEBI:48072
synonym: "AcNH-" EXACT [ChEBI:]
synonym: "CH3-CO-NH-" EXACT [IUPAC:]
synonym: "acetamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylamino" EXACT [IUPAC:]
synonym: "-NH-CO-CH3" EXACT [IUPAC:]
synonym: "C2H4NO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27856
is_a: CHEBI:24433

[Term]
id: CHEBI:48073
name: acetylazanediyl group
synonym: "CH3-CO-N<" EXACT [IUPAC:]
synonym: "acetylazanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27856
is_a: CHEBI:24433

[Term]
id: CHEBI:48075
name: acetylimino group
synonym: "acetylimino" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CO-N=" EXACT [IUPAC:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27856
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
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:397480
name: N-methyl-N-[3-(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)phenyl]acetamide
alt_id: CHEBI:41534
is_a: CHEBI:48384
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:267371
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
alt_id: CHEBI:47057
is_a: CHEBI:35689
is_a: CHEBI:38314
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:38189
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:337904
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
alt_id: CHEBI:41493
is_a: CHEBI:38314
is_a: CHEBI:37143
is_a: CHEBI:38198
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:138472
name: 2-[6-chloro-3-\{[2,2-difluoro-2-(1-oxidopyridin-2-yl)ethyl]amino\}-2-oxopyrazin-1(2H)-yl]-N-(2-fluorobenzyl)acetamide
alt_id: CHEBI:47308
is_a: CHEBI:38189
is_a: CHEBI:37143
is_a: CHEBI:36683
is_a: CHEBI:38314
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:43403
name: N-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)piperidin-2-yl]acetamide
is_a: CHEBI:48590
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856
is_a: CHEBI:36683
is_a: CHEBI:48654

[Term]
id: CHEBI:510192
name: N-[(1R)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-[2-phenyl-6-(2-piperidin-1-ylethoxy)-1H-indol-3-yl]acetamide
alt_id: CHEBI:43435
is_a: CHEBI:24828
relationship: has_functional_parent CHEBI:27856
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
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:496896
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
alt_id: CHEBI:46457
is_a: CHEBI:37143
is_a: CHEBI:24129
relationship: has_functional_parent CHEBI:27856
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
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856
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
relationship: has_functional_parent CHEBI:27856
is_a: CHEBI:26421

[Term]
id: CHEBI:7100
name: N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide
is_a: CHEBI:48902
relationship: has_functional_parent CHEBI:27856

[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
relationship: has_functional_parent CHEBI:27856

[Term]
id: CHEBI:17698
name: chloramphenicol
alt_id: CHEBI:13965
alt_id: CHEBI:23106
alt_id: CHEBI:127340
alt_id: CHEBI:47327
alt_id: CHEBI:23108
alt_id: CHEBI:3603
def: "A dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and an alcohol function." []
synonym: "Oleomycetin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "chloramphenicol" RELATED INN [ChEBI:]
synonym: "levomicetina" EXACT [ChemIDplus:]
synonym: "Chlorocid" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Chloromycetin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "cloramfenicol" EXACT INN [ChemIDplus:]
synonym: "Fenicol" EXACT BRAND_NAME [ChemIDplus:]
synonym: "levomycetin" EXACT [ChemIDplus:]
synonym: "Chlorocol" EXACT BRAND_NAME [ChemIDplus:]
synonym: "chloramphenicol" RELATED INN [ChemIDplus:]
synonym: "laevomycetinum" EXACT [ChemIDplus:]
synonym: "chloramphenicolum" EXACT INN [ChemIDplus:]
synonym: "Globenicol" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Halomycetin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Sificetina" EXACT 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-(-)-threo-1-p-nitrophenyl-2-dichloroacetylamino-1,3-propanediol" EXACT [ChemIDplus:]
synonym: "Chloramex" EXACT BRAND_NAME [ChemIDplus:]
synonym: "D-(-)-2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenylethyl)acetamide" EXACT [ChemIDplus:]
synonym: "CHLORAMPHENICOL" EXACT [MSDchem:]
synonym: "Chloramphenicol" EXACT [KEGG COMPOUND:]
synonym: "C11H12Cl2N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIIZWVCIJKGZOK-TUYINDPHDP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00446 "DrugBank"
xref: Patent:GB795131 "Patent"
xref: Patent:US2839577 "Patent"
xref: CiteXplore:6653106 "PubMed citation"
xref: Patent:US2483884 "Patent"
xref: Beilstein:2225532 "Beilstein Registry Number"
xref: Patent:US2483892 "Patent"
xref: ChemIDplus:56-75-7 "CAS Registry Number"
xref: CiteXplore:657786 "PubMed citation"
xref: Patent:US2483871 "Patent"
xref: Patent:GB796901 "Patent"
xref: KEGG DRUG:D00104 "KEGG DRUG"
xref: MSDchem:CLM "MSDchem"
xref: KEGG COMPOUND:56-75-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00918 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27856
is_a: CHEBI:36683
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:3605
name: chloramphenicol palmitate
alt_id: CHEBI:520999
def: "A palmitate ester that has formula C27H42Cl2N2O6." []
synonym: "Detreopal" EXACT [ChemIDplus:]
synonym: "CAP-palmitate" EXACT [ChemIDplus:]
synonym: "Quemicetina" EXACT BRAND_NAME [DrugBank:]
synonym: "Chloramphenicol palmitate" EXACT [KEGG COMPOUND:]
synonym: "chloramphenicol monopalmitate" EXACT [ChemIDplus:]
synonym: "(2R,3R)-2-[(dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloromycetin palmitate" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXKHGMGELZGJQE-DDNPWLOEDH" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00446 "DrugBank"
xref: ChemIDplus:530-43-8 "CAS Registry Number"
xref: ChemIDplus:2826438 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11726 "KEGG COMPOUND"
xref: KEGG DRUG:D01072 "KEGG DRUG"
xref: KEGG COMPOUND:530-43-8 "CAS Registry Number"
xref: Patent:US2662906 "Patent"
relationship: has_functional_parent CHEBI:17698
is_a: CHEBI:25835

[Term]
id: CHEBI:16730
name: chloramphenicol 3-acetate
alt_id: CHEBI:3604
alt_id: CHEBI:13966
alt_id: CHEBI:23107
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 [KEGG COMPOUND:]
synonym: "CC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVOIFRARHIZCJD-DFPFJBESDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03601 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17698
is_a: CHEBI:47622

[Term]
id: CHEBI:46195
name: paracetamol
alt_id: CHEBI:46191
alt_id: CHEBI:2386
alt_id: CHEBI:116450
def: "A derivative of phenol which has an acetamido substituent located para to the phenolic -OH group." []
synonym: "4-(Acetylamino)phenol" EXACT [ChemIDplus:]
synonym: "acetaminofen" EXACT [ChemIDplus:]
synonym: "Acetaminofen" EXACT [ChemIDplus:]
synonym: "N-acetyl-p-aminophenol" EXACT [ChEBI:]
synonym: "Acenol" EXACT [ChemIDplus:]
synonym: "p-Acetylaminophenol" EXACT [ChemIDplus:]
synonym: "acetaminophene" EXACT [ChEBI:]
synonym: "APAP" EXACT [DrugBank:]
synonym: "paracetamolum" EXACT INN [ChemIDplus:]
synonym: "paracetamol" RELATED INN [ChEBI:]
synonym: "paracetamol" RELATED INN [ChEBI:]
synonym: "p-acetaminophenol" EXACT [NIST Chemistry WebBook:]
synonym: "4'-hydroxyacetanilide" EXACT [ChemIDplus:]
synonym: "4-acetamidophenol" EXACT [NIST Chemistry WebBook:]
synonym: "Tylenol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "paracetamol" RELATED INN [KEGG DRUG:]
synonym: "p-hydroxyacetanilide" EXACT [NIST Chemistry WebBook:]
synonym: "p-acetamidophenol" EXACT [NIST Chemistry WebBook:]
synonym: "N-(4-hydroxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxyphenolacetamide" EXACT [NIST Chemistry WebBook:]
synonym: "Acetaminophen" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZVAJINKPMORJF-BGGKNDAXCW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00316 "DrugBank"
xref: KEGG DRUG:D00217 "KEGG DRUG"
xref: CiteXplore:11304127 "PubMed citation"
xref: CiteXplore:7602118 "PubMed citation"
xref: MSDchem:TYL "MSDchem"
xref: KEGG COMPOUND:103-90-2 "CAS Registry Number"
xref: ChemIDplus:103-90-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06804 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:103-90-2 "CAS Registry Number"
xref: Beilstein:2208089 "Beilstein Registry Number"
relationship: has_role CHEBI:50629
relationship: has_role CHEBI:50630
is_a: CHEBI:22160

[Term]
id: CHEBI:32635
name: paracetamol sulfate
def: "An aryl sulfate that has formula C8H9NO5S." []
synonym: "4-acetamidophenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetaminophen sulfate" EXACT [ChemIDplus:]
synonym: "N-(4-(sulfooxy)phenyl)acetamide" EXACT [ChemIDplus:]
synonym: "acetaminophen sulfate ester" EXACT [ChemIDplus:]
synonym: "N-acetyl-4-aminophenol sulfate" EXACT [ChemIDplus:]
synonym: "C8H9NO5S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccc(OS(O)(=O)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGTYILLPRJOVFY-FLKJISBTCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10066-90-7 "CAS Registry Number"
xref: Beilstein:6457132 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:46195
is_a: CHEBI:37919

[Term]
id: CHEBI:16562
name: 2-phenylacetamide
alt_id: CHEBI:25974
alt_id: CHEBI:361184
alt_id: CHEBI:11647
alt_id: CHEBI:19762
alt_id: CHEBI:1264
def: "An acetamide that has formula C8H9NO." []
synonym: "phenylacetic acid amide" EXACT [ChemIDplus:]
synonym: "alpha-toluamide" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-phenylacetamide" EXACT [NIST Chemistry WebBook:]
synonym: "phenyl-beta-acetylamine" EXACT [NIST Chemistry WebBook:]
synonym: "phenylacetamide" EXACT [UM-BBD:]
synonym: "2-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Phenylacetamide" EXACT [KEGG COMPOUND:]
synonym: "benzeneacetamide" EXACT [NIST Chemistry WebBook:]
synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSBDFXRDZJMBSC-JSGPKCTECG" EXACT InChIKey [ChEBI:]
xref: Beilstein:507886 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:103-81-1 "CAS Registry Number"
xref: Gmelin:101820 "Gmelin Registry Number"
xref: UM-BBD:c0648 "UM-BBD compID"
xref: ChemIDplus:103-81-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02505 "KEGG COMPOUND"
xref: KEGG COMPOUND:103-81-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30745
is_a: CHEBI:22160

[Term]
id: CHEBI:28884
name: N-phenylacetamide
alt_id: CHEBI:7331
alt_id: CHEBI:22164
alt_id: CHEBI:109953
def: "An acetamide that has formula C8H9NO." []
synonym: "N-phenylacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid anilide" EXACT [ChemIDplus:]
synonym: "N-acetylaminobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Acetanilid" EXACT [ChemIDplus:]
synonym: "acetamidobenzene" EXACT [ChemIDplus:]
synonym: "Acetanilide" EXACT [KEGG COMPOUND:]
synonym: "N-Phenylacetamide" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZERHIULMFGESH-BGGKNDAXCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:606468 "Beilstein Registry Number"
xref: Gmelin:82833 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:103-84-4 "CAS Registry Number"
xref: ChemIDplus:103-84-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07565 "KEGG COMPOUND"
xref: KEGG COMPOUND:103-84-4 "CAS Registry Number"
xref: UM-BBD:c0657 "UM-BBD compID"
is_a: CHEBI:22160

[Term]
id: CHEBI:34830
name: mefenacet
is_a: CHEBI:37947
relationship: has_functional_parent CHEBI:28884

[Term]
id: CHEBI:8050
name: phenacetin
alt_id: CHEBI:116498
synonym: "Phenacetinum" EXACT INN [ChemIDplus:]
synonym: "4-Ethoxyacetanilide" EXACT [ChemIDplus:]
synonym: "Acetophenetin" EXACT [DrugBank:]
synonym: "Contradouleur" EXACT BRAND_NAME [DrugBank:]
synonym: "Fenacetina" EXACT INN [ChemIDplus:]
synonym: "N-(4-ethoxyphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetphenetidin" EXACT [DrugBank:]
synonym: "Phenacetin" EXACT [KEGG COMPOUND:]
synonym: "phenacetin" RELATED INN [ChEBI:]
synonym: "Codempiral" EXACT BRAND_NAME [DrugBank:]
synonym: "Commotional" EXACT BRAND_NAME [DrugBank:]
synonym: "Phenacetine" EXACT INN [ChemIDplus:]
synonym: "Achrocidin" EXACT BRAND_NAME [DrugBank:]
synonym: "1-Acetamido-4-ethoxybenzene" EXACT [ChemIDplus:]
synonym: "Acetophenetidin" EXACT [KEGG COMPOUND:]
synonym: "Acetophenetidine" EXACT [DrugBank:]
synonym: "Contradol" EXACT BRAND_NAME [DrugBank:]
synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc(NC(C)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPJSUEIXXCENMM-WXRBYKJCCO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:62-44-2 "CAS Registry Number"
xref: KEGG DRUG:D00569 "KEGG DRUG"
xref: DrugBank:DB03783 "DrugBank"
xref: ChemIDplus:62-44-2 "CAS Registry Number"
xref: KEGG COMPOUND:62-44-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07591 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28884
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:49110

[Term]
id: CHEBI:2394
name: acetochlor
def: "A monocarboxylic acid amide that has formula C14H20ClNO2." []
synonym: "2-Chloro-2'-methyl-6-ethyl-N-ethoxymethylacetanilide" EXACT [ChemIDplus:]
synonym: "Acetochlore" EXACT [ChemIDplus:]
synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethyl-o-acetotoluidide" EXACT [ChemIDplus:]
synonym: "2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetochlor" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-N-(ethoxymethyl)-6'-ethylacet-o-toluidide" EXACT [ChemIDplus:]
synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOCN(C(=O)CCl)c1c(C)cccc1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTNQPKFIQCLBDU-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:34256-82-1 "CAS Registry Number"
xref: Beilstein:2859702 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10925 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28884
relationship: has_role CHEBI:24527
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: "Chloressigsaeure-N-(methoxymethyl)-2,6-diaethylanilid" EXACT [ChemIDplus:]
synonym: "2-Chloro-2',6'-diethyl-N-(methoxymethyl)acetanilide" EXACT [ChemIDplus:]
synonym: "Alachlore" EXACT [ChemIDplus:]
synonym: "C14H20ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1cccc(CC)c1N(COC)C(=O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCSGPAVHZFQHGE-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15972-60-8 "CAS Registry Number"
xref: Beilstein:2944476 "Beilstein Registry Number"
xref: KEGG COMPOUND:15972-60-8 "CAS Registry Number"
xref: KEGG COMPOUND:C10928 "KEGG COMPOUND"
is_a: CHEBI:36683
is_a: CHEBI:29347
relationship: has_role CHEBI:24527
relationship: has_functional_parent CHEBI:28884

[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" EXACT [Patent:]
synonym: "N-[3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UABQHOOBSITMAZ-GPQMBLKYCT" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873139 "Patent"
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" EXACT [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" EXACT [ChEBI:]
synonym: "C16H18FNO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](CO)(CNC(=O)CF)c1cccc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UABQHOOBSITMAZ-MUSVCJDDDV" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873139 "Patent"
is_a: CHEBI:48448
relationship: is_enantiomer_of CHEBI:48453

[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" EXACT [Patent:]
synonym: "N-[(2R)-3-hydroxy-2-(7-methoxy-1-naphthyl)propyl]-2-fluoroacetamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UABQHOOBSITMAZ-XNPWSKJTDQ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873139 "Patent"
relationship: is_enantiomer_of CHEBI:48450
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" EXACT [MSDchem:]
synonym: "C10H11F2NO" RELATED FORMULA [ChEBI:]
synonym: "FC(F)C(=O)NCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11F2NO/c11-9(12)10(14)13-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGDCREPVVSVRFJ-NDKGDYFDCZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:FPA "MSDchem"
is_a: CHEBI:48849

[Term]
id: CHEBI:53124
name: 2-fluoroacetamide
alt_id: CHEBI:361376
def: "Acetamide substituted at C-2 by a fluorine atom." []
synonym: "Fluoracetamide" EXACT [NIST Chemistry WebBook:]
synonym: "Monofluoroacetamide" EXACT [ChemIDplus:]
synonym: "Fluoroacetamide" EXACT [ChemIDplus:]
synonym: "Fluoroacetic acid amide" EXACT [ChemIDplus:]
synonym: "2-fluoroacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4FNO" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVTWJXMFYOXOKK-LGEMBHMGCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:640-19-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:640-19-7 "CAS Registry Number"
xref: Beilstein:1739054 "Beilstein Registry Number"
is_a: CHEBI:48849

[Term]
id: CHEBI:30321
name: 2-hydroxyacetamide
def: "An acetamide that has formula C2H5NO2." []
synonym: "Glycolamide" EXACT [ChemIDplus:]
synonym: "2-Hydroxyacetimidic acid" EXACT [ChemIDplus:]
synonym: "2-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycollamide" EXACT [ChemIDplus:]
synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)/f/h3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZGPACAKMCUCKX-ZZOWFUDICV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:598-42-5 "CAS Registry Number"
is_a: CHEBI:22160

[Term]
id: CHEBI:39061
name: ACES
relationship: has_role CHEBI:39011
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBXNUXBLKRLWFA-FLQWSKDECC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2253770 "Beilstein Registry Number"
xref: ChemIDplus:7365-82-4 "CAS Registry Number"
is_a: CHEBI:39061
relationship: is_tautomer_of CHEBI:39062
is_a: CHEBI:37793

[Term]
id: CHEBI:51041
name: acamprosate
def: "An acetamide that has formula C5H11NO4S." []
synonym: "acamprosato" EXACT INN [ChEBI:]
synonym: "N-Acetylhomotaurine" EXACT [ChemIDplus:]
synonym: "3-acetamidopropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acamprosate" RELATED INN [ChEBI:]
synonym: "acamprosatum" EXACT INN [ChEBI:]
synonym: "3-Acetamido-1-propanesulfonic acid" EXACT [DrugBank:]
synonym: "C5H11NO4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFCGFAGUEYAMAO-HJYFZBQUCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77337-76-9 "CAS Registry Number"
xref: DrugBank:DB00659 "DrugBank"
xref: KEGG DRUG:D07058 "KEGG DRUG"
is_a: CHEBI:33551
relationship: has_role CHEBI:35942
is_a: CHEBI:22160

[Term]
id: CHEBI:51931
name: N-benzylacetamide
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" EXACT [ChEBI:]
synonym: "benzylacetamides" EXACT [ChEBI:]
synonym: "benzyl-acetamides" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZVQOWUYAAWBCP-SOMQBULBCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22160
relationship: has_functional_parent CHEBI:52136


[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" EXACT [ChemIDplus:]
synonym: "N-(4-Chloro-phenyl)-acetamide" EXACT [ChEMBL:]
synonym: "N-(4-chlorophenyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Chloroacetanilide" EXACT [ChemIDplus:]
synonym: "N-(p-Chlorophenyl)acetamide" EXACT [ChemIDplus:]
synonym: "4'-Chloroacetanilide" EXACT [ChemIDplus:]
synonym: "4-Chloroacetanilide" EXACT [KEGG COMPOUND:]
synonym: "C8H8ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGUOCFNAWIODMF-KZFATGLACH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10848923 "PubMed citation"
xref: Beilstein:509638 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:539-03-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14494 "KEGG COMPOUND"
xref: KEGG COMPOUND:539-03-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C4H8NOR" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCC[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C15535 "KEGG COMPOUND"
is_a: CHEBI:22160

[Term]
id: CHEBI:18177
name: N-acetylphenylethylamine
alt_id: CHEBI:7220
alt_id: CHEBI:12581
alt_id: CHEBI:21627
alt_id: CHEBI:260434
def: "A N-acetyl-2-arylethylamine that has formula C10H13NO." []
synonym: "N-(2-phenylethyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-phenethylacetamide" EXACT [ChemIDplus:]
synonym: "N-acetylphenethylamine" EXACT [ChemIDplus:]
synonym: "N-beta-phenylethylacetamide" EXACT [ChemIDplus:]
synonym: "N-(2-Phenylethyl)-acetamide" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylphenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "N-acetylphenylethylamine" EXACT [UniProt:]
synonym: "C10H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MODKMHXGCGKTLE-WXRBYKJCCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:877-95-2 "CAS Registry Number"
xref: ChemIDplus:2208721 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:877-95-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06746 "KEGG COMPOUND"
xref: KEGG COMPOUND:877-95-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVUGEQAEQJTCIX-NDKGDYFDCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:143632 "Gmelin Registry Number"
xref: Beilstein:170780 "Beilstein Registry Number"
xref: ChemIDplus:1016-47-3 "CAS Registry Number"
is_a: CHEBI:22160
relationship: has_functional_parent CHEBI:16765

[Term]
id: CHEBI:17697
name: N-acetylserotonin
alt_id: CHEBI:21630
alt_id: CHEBI:12582
alt_id: CHEBI:145844
alt_id: CHEBI:7223
def: "An acetamide that has formula C12H14N2O2." []
synonym: "N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)acetamide" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCc1c[nH]c2ccc(O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVAWJSIDNICKHF-NDKGDYFDCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1210-83-9 "CAS Registry Number"
xref: KEGG COMPOUND:1210-83-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00978 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28790
is_a: CHEBI:22160

[Term]
id: CHEBI:16796
name: melatonin
alt_id: CHEBI:103012
alt_id: CHEBI:14577
alt_id: CHEBI:25180
alt_id: CHEBI:6730
def: "An acetamide that has formula C13H16N2O2." []
synonym: "N-[2-(5-methoxyindol-3-yl)ethyl]acetamide" EXACT [NIST Chemistry WebBook:]
synonym: "5-methoxy-N-acetyltryptamine" EXACT [ChemIDplus:]
synonym: "N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "melatonine" EXACT [ChEBI:]
synonym: "Melatonin" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-5-methoxytryptamine" EXACT [KEGG COMPOUND:]
synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]cc(CCNC(C)=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRLFMBDRBRZALE-YHMJCDSICX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:73-31-4 "CAS Registry Number"
xref: DrugBank:DB01065 "DrugBank"
xref: Beilstein:205542 "Beilstein Registry Number"
xref: ChemIDplus:73-31-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01598 "KEGG COMPOUND"
xref: KEGG COMPOUND:73-31-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16765
relationship: has_role CHEBI:24621
relationship: has_role CHEBI:22586
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: "N(3')-acetyl-2-deoxystreptamine antibiotic" EXACT [UniProt:]
synonym: "N3'-Acetyl-2-deoxystreptamine antibiotic" EXACT [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[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04504 "KEGG COMPOUND"
is_a: CHEBI:22160
relationship: is_conjugate_base_of CHEBI:57921
relationship: has_functional_parent CHEBI:27955

[Term]
id: CHEBI:22204
name: acetylspermidine
synonym: "C9H21N3O" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:16610
is_a: CHEBI:22160

[Term]
id: CHEBI:17927
name: N(1)-acetylspermidine
alt_id: CHEBI:7356
alt_id: CHEBI:21798
alt_id: CHEBI:392147
alt_id: CHEBI:12625
def: "An acetylspermidine that has formula C9H21N3O." []
synonym: "1-N-acetylspermidine" EXACT [ChemIDplus:]
synonym: "N-{3-[(4-aminobutyl)amino]propyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N1-Acetylspermidine" EXACT [KEGG COMPOUND:]
synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCNCCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQTAVJHICJWXBR-XWKXFZRBCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4176501 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00612 "KEGG COMPOUND"
xref: ChemIDplus:14278-49-0 "CAS Registry Number"
is_a: CHEBI:22204

[Term]
id: CHEBI:27911
name: N(8)-acetylspermidine
alt_id: CHEBI:227353
alt_id: CHEBI:21900
alt_id: CHEBI:7420
def: "An acetylspermidine that has formula C9H21N3O." []
synonym: "N(8)-monoacetylspermidine" EXACT [ChemIDplus:]
synonym: "N-{4-[(3-aminopropyl)amino]butyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N8-Acetylspermidine" EXACT [KEGG COMPOUND:]
synonym: "C9H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FONIWJIDLJEJTL-XWKXFZRBCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1769094 "Beilstein Registry Number"
xref: ChemIDplus:13431-24-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01029 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:58535
is_a: CHEBI:22204

[Term]
id: CHEBI:28515
name: acetoacetamide
alt_id: CHEBI:22171
alt_id: CHEBI:2390
def: "A monocarboxylic acid amide that has formula C4H7NO2." []
synonym: "acetylacetamide" EXACT [ChemIDplus:]
synonym: "acetoacetic acid amide" EXACT [ChemIDplus:]
synonym: "3-oxobutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AAA" EXACT [KEGG COMPOUND:]
synonym: "Acetoacetamide" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCPWJFKTWGFEHH-GLFQYTTQCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5977-14-0 "CAS Registry Number"
xref: KEGG COMPOUND:5977-14-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11106 "KEGG COMPOUND"
is_a: CHEBI:29347

[Term]
id: CHEBI:29348
name: fatty amide
alt_id: CHEBI:22330
alt_id: CHEBI:2572
alt_id: CHEBI:13247
alt_id: CHEBI:22310
alt_id: CHEBI:35749
alt_id: CHEBI:38838
def: "An amide derived from a fatty acid." []
synonym: "Aliphatic amide" EXACT [KEGG COMPOUND:]
synonym: "an aliphatic amide" EXACT [UniProt:]
synonym: "fatty amide" EXACT [ChEBI:]
synonym: "fatty amides" EXACT [LIPID MAPS:]
synonym: "CHNOR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02244 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA08 "LIPID MAPS class"
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" EXACT [ChEBI:]
is_a: CHEBI:29348
relationship: has_role CHEBI:26619

[Term]
id: CHEBI:3374
name: capsaicin
alt_id: CHEBI:191783
def: "A capsaicinoid that has formula C18H27NO3." []
synonym: "Zostrix" EXACT [KEGG DRUG:]
synonym: "trans-8-Methyl-N-vanillyl-6-nonenamide" EXACT [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" EXACT [ChemIDplus:]
synonym: "Isodecenoic acid vanillylamide" EXACT [ChemIDplus:]
synonym: "C18H27NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CNC(=O)CCCC\\C=C\\C(C)C)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKPUWZUDDOIDPM-ZDGHGLDFDE" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00250 "KEGG DRUG"
xref: ChemIDplus:404-86-4 "CAS Registry Number"
xref: Beilstein:2816484 "Beilstein Registry Number"
xref: KEGG COMPOUND:404-86-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06866 "KEGG COMPOUND"
relationship: has_role CHEBI:35481
is_a: CHEBI:46931
relationship: has_role CHEBI:38634

[Term]
id: CHEBI:46932
name: dihydrocapsaicin
alt_id: CHEBI:224942
def: "A capsaicinoid that has formula C18H29NO3." []
synonym: "6,7-Dihydrocapsaicin" EXACT [ChemIDplus:]
synonym: "8-methyl-N-vanillylnonanamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJQPQKLURWNAAH-LILDFLRNCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2815150 "Beilstein Registry Number"
xref: ChemIDplus:19408-84-5 "CAS Registry Number"
is_a: CHEBI:46931

[Term]
id: CHEBI:46936
name: nonivamide
alt_id: CHEBI:222567
def: "A capsaicinoid that has formula C17H27NO3." []
synonym: "N-(4-hydroxy-3-methoxybenzyl)nonanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxymethoxybenzyl pelargonamide" EXACT [ChemIDplus:]
synonym: "N-Nonanoyl vanillylamide" EXACT [ChemIDplus:]
synonym: "Pseudocapsaicin" EXACT [ChemIDplus:]
synonym: "Vanillyl-N-nonylamide" EXACT [ChemIDplus:]
synonym: "Pelargonyl vanillylamide" EXACT [ChemIDplus:]
synonym: "N-Vanillylnonamide" EXACT [ChemIDplus:]
synonym: "N-Vanillylpelargonamide" EXACT [ChemIDplus:]
synonym: "C17H27NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGOVYLWUIBMPGK-GPQMBLKYCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2144300 "Beilstein Registry Number"
xref: ChemIDplus:2444-46-4 "CAS Registry Number"
is_a: CHEBI:46931

[Term]
id: CHEBI:104199
name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
alt_id: CHEBI:43778
is_a: CHEBI:22950
is_a: CHEBI:29348

[Term]
id: CHEBI:527669
name: N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
alt_id: CHEBI:43199
is_a: CHEBI:22950
is_a: CHEBI:29348

[Term]
id: CHEBI:104228
name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide
alt_id: CHEBI:44534
is_a: CHEBI:29348
is_a: CHEBI:22950
relationship: has_functional_parent CHEBI:30653

[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" EXACT [ChemIDplus:]
synonym: "(9Z)-9-Octadecenamide" EXACT [NIST Chemistry WebBook:]
synonym: "Oleic acid amide" EXACT [LIPID MAPS:]
synonym: "9-Octadecenamide" EXACT [ChemIDplus:]
synonym: "Oleylamide" EXACT [ChemIDplus:]
synonym: "(Z)-Octadec-9-enoic acid amide" EXACT [ChEMBL:]
synonym: "9Z-octadecenamide" EXACT [LIPID MAPS:]
synonym: "cis-9,10-Octadecenoamide" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-9-Octadecenamide" EXACT [ChemIDplus:]
synonym: "9-Octadecenamide" EXACT [NIST Chemistry WebBook:]
synonym: "C18H35NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FATBGEAMYMYZAF-SJCCRHFFDM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:301-02-0 "CAS Registry Number"
xref: Beilstein:1726539 "Beilstein Registry Number"
xref: ChemIDplus:301-02-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA08010004 "LIPID MAPS instance"
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" EXACT [LIPID MAPS:]
synonym: "N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-glycine" EXACT [LIPID MAPS:]
synonym: "NAGly" EXACT [SUBMITTER:]
synonym: "C22H35NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLEARPUNMCCKMP-DTGZWCRBDY" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:LMFA08020003 "LIPID MAPS instance"
xref: Beilstein:7652004 "Beilstein Registry Number"
is_a: CHEBI:16180
relationship: has_functional_parent CHEBI:15843
is_a: CHEBI:29348
relationship: is_conjugate_acid_of CHEBI:59002

[Term]
id: CHEBI:38833
name: decanamide
def: "A fatty amide that has formula C10H21NO." []
synonym: "decanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "decylamide" EXACT [NIST Chemistry WebBook:]
synonym: "decanoic acid amide" EXACT [NIST Chemistry WebBook:]
synonym: "n-decanamide" EXACT [NIST Chemistry WebBook:]
synonym: "decan-1-amide" EXACT [ChemIDplus:]
synonym: "capramide" EXACT [NIST Chemistry WebBook:]
synonym: "C10H21NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H21NO/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H2,11,12)/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUTWLYPCGCUWQI-QMLCPYSLCO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2319-29-1 "CAS Registry Number"
xref: Beilstein:906917 "Beilstein Registry Number"
xref: ChemIDplus:2319-29-1 "CAS Registry Number"
xref: Gmelin:794490 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:30813
is_a: CHEBI:29348

[Term]
id: CHEBI:15860
name: N-methylhexanamide
alt_id: CHEBI:7316
alt_id: CHEBI:12519
alt_id: CHEBI:21767
def: "A fatty amide that has formula C7H15NO." []
synonym: "N-methylcaproamide" EXACT [ChEBI:]
synonym: "N-methylhexanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylhexanamide" EXACT [KEGG COMPOUND:]
synonym: "N-methylhexanamide" EXACT [UniProt:]
synonym: "C7H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)NC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSPBQSYWXAROOO-FZOZFQFYCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02722 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@@H](O)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(7)4(5)8/h2-3,6-7H,1H3,(H2,5,8)/t2-,3-/m1/s1/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTMJJNPVAMLQGV-PMSLAOABDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11108 "KEGG COMPOUND"
is_a: CHEBI:22965

[Term]
id: CHEBI:50724
name: butanamide
alt_id: CHEBI:22964
alt_id: CHEBI:41114
def: "A butanamide that has formula C4H9NO." []
synonym: "butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoic acid, amide" EXACT [ChemIDplus:]
synonym: "n-butyramide" EXACT [NIST Chemistry WebBook:]
synonym: "n-C3H7C(O)NH2" EXACT [NIST Chemistry WebBook:]
synonym: "n-butylamide" EXACT [NIST Chemistry WebBook:]
synonym: "BUTYRAMIDE" EXACT [MSDchem:]
synonym: "C4H9NO" RELATED FORMULA [ChEBI:]
synonym: "CCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNSISZSEWVHGLH-GLFQYTTQCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1361528 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:541-35-5 "CAS Registry Number"
xref: ChemIDplus:541-35-5 "CAS Registry Number"
xref: Gmelin:1041422 "Gmelin Registry Number"
xref: MSDchem:BMD "MSDchem"
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 that has formula C5H12N4O." []
synonym: "Tiformin" EXACT [ChemIDplus:]
synonym: "4-Guanidinobutyramide" EXACT [ChemIDplus:]
synonym: "4-(carbamimidamido)butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Guanidinobutanamide" EXACT [KEGG COMPOUND:]
synonym: "4-guanidobutanamide" EXACT [ChEBI:]
synonym: "C5H12N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/f/h7,9H,6,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHVFECVVGNXFKO-PWAVCGBUCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4210-97-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03078 "KEGG COMPOUND"
is_a: CHEBI:24436
is_a: CHEBI:22965


[Term]
id: CHEBI:44612
name: 3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide
is_a: CHEBI:29348
is_a: CHEBI:38275

[Term]
id: CHEBI:18120
name: 5-aminopentanamide
alt_id: CHEBI:20548
alt_id: CHEBI:12110
alt_id: CHEBI:2036
def: "A fatty amide that has formula C5H12N2O." []
synonym: "5-aminopentanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminovaleric acid amide" EXACT [ChEBI:]
synonym: "5-aminovaleramide" EXACT [ChEBI:]
synonym: "5-Aminopentanamide" EXACT [KEGG COMPOUND:]
synonym: "C5H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/f/h7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTIAVLWNTIXJDO-IAUQMDSZCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:13023-70-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00990 "KEGG COMPOUND"
is_a: CHEBI:29348


[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" EXACT [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 [MSDchem:]
synonym: "C17H22N2O2" RELATED FORMULA [MSDchem:]
synonym: "O=C1C[C@@H](CN1C1CCCCC1)C(=O)Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVUSHGJZBZMDML-XCXMHTFKDE" EXACT InChIKey [ChEBI:]
xref: MSDchem:566 "MSDchem"
is_a: CHEBI:46770

[Term]
id: CHEBI:3745
name: clindamycin
alt_id: CHEBI:471539
alt_id: CHEBI:567666
alt_id: CHEBI:581668
alt_id: CHEBI:471663
def: "A S-glycosyl compound that has formula C18H33ClN2O5S." []
synonym: "7(S)-Chloro-7-deoxylincomycin" EXACT [ChemIDplus:]
synonym: "7-CDL" EXACT [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" EXACT [ChemIDplus:]
synonym: "Cleocin (TN)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDLRVYVGXIQJDK-JSWPLKRZDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18323-44-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06914 "KEGG COMPOUND"
xref: KEGG COMPOUND:18323-44-9 "CAS Registry Number"
xref: KEGG DRUG:D00277 "KEGG DRUG"
is_a: CHEBI:23007
is_a: CHEBI:35275
is_a: CHEBI:46770

[Term]
id: CHEBI:3746
name: clindamycin phosphate
relationship: has_functional_parent CHEBI:3745
is_a: CHEBI:22529

[Term]
id: CHEBI:43968
name: meropenem
alt_id: CHEBI:126386
def: "A carbapenemcarboxylic acid that has formula C17H25N3O5S." []
synonym: "meropenemum" EXACT INN [DrugBank:]
synonym: "meropenem" RELATED INN [ChEBI:]
synonym: "Antibiotic SM 7338" EXACT [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" EXACT IUPAC_NAME [IUPAC:]
synonym: "Meropenem" EXACT [ChemIDplus:]
synonym: "meropenem anhydrous" EXACT [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" EXACT [IUPAC:]
synonym: "(1R,5S,6S)-2-[(3S,5S)-5-DIMETHYLAMINOCARBONYLPYRROLIDIN-3-YLTHIO]-6-[(R)-1-HYDROXYETHYL]-1-METHYLCARBAPEN-2-EM-3-CARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "C17H25N3O5S" RELATED FORMULA [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMJNNHOOLUXYBV-CWFNKILDDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:96036-03-2 "CAS Registry Number"
xref: MSDchem:MER "MSDchem"
xref: Patent:US4943569 "Patent"
xref: Beilstein:6826115 "Beilstein Registry Number"
xref: Patent:EP126587 "Patent"
xref: DrugBank:DB00760 "DrugBank"
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" EXACT INN [DrugBank:]
synonym: "Merrem" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTUAQTBUVLKNDJ-AMZVOGSJDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02222 "KEGG DRUG"
xref: ChemIDplus:119478-56-7 "CAS Registry Number"
xref: DrugBank:DB00760 "DrugBank"
relationship: has_role CHEBI:36047
relationship: has_part CHEBI:43968
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:470782
name: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]-D-prolinamide
alt_id: CHEBI:39727
is_a: CHEBI:38298
is_a: CHEBI:24780
is_a: CHEBI:38338
is_a: CHEBI:26273
is_a: CHEBI:46770

[Term]
id: CHEBI:164538
name: 1-[(2R)-2-amino-2-cyclohexylacetyl]-N-\{5-chloro-2-[2-(ethylamino)-2-oxoethoxy]benzyl\}-L-prolinamide
alt_id: CHEBI:47059
is_a: CHEBI:36683
is_a: CHEBI:26273
is_a: CHEBI:46770

[Term]
id: CHEBI:267045
name: beta-phenyl-D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
alt_id: CHEBI:47058
is_a: CHEBI:26273
is_a: CHEBI:46770

[Term]
id: CHEBI:46853
name: piperazinecarboxamide
synonym: "piperazinecarboxamides" EXACT [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:29347

[Term]
id: CHEBI:44032
name: indinavir
alt_id: CHEBI:117170
alt_id: CHEBI:5898
alt_id: CHEBI:44029
def: "A dicarboxylic acid diamide 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38-39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBVCZFGXHXORBI-WCUGGTCDDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:150378-17-9 "CAS Registry Number"
xref: KEGG COMPOUND:150378-17-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07051 "KEGG COMPOUND"
is_a: CHEBI:46851
is_a: CHEBI:46853
relationship: has_role CHEBI:35660
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1/f/h6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRYCUMKDWMEGMK-IHMMHWCQDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:7794124 "Beilstein Registry Number"
is_a: CHEBI:46853
relationship: is_enantiomer_of CHEBI:55391


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEZDMLLCIUSINT-YJHOQVCBDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8203324 "Beilstein Registry Number"
is_a: CHEBI:46853

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1/f/h6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRYCUMKDWMEGMK-GBCUVCIGDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:7288174 "Beilstein Registry Number"
is_a: CHEBI:46853
relationship: is_enantiomer_of CHEBI:55356


[Term]
id: CHEBI:46921
name: indolecarboxamide
synonym: "indolecarboxamides" EXACT [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:29347

[Term]
id: CHEBI:241813
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
alt_id: CHEBI:43554
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:434357
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
alt_id: CHEBI:43693
is_a: CHEBI:38669
is_a: CHEBI:46921
is_a: CHEBI:46942
is_a: CHEBI:48585

[Term]
id: CHEBI:406797
name: 1-\{2-[(4-chlorophenyl)amino]-2-oxoethyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide
alt_id: CHEBI:47487
is_a: CHEBI:46921
is_a: CHEBI:48613
is_a: CHEBI:36683

[Term]
id: CHEBI:417869
name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-3-cyano-N-(1-isopropylpiperidin-4-yl)-7-methyl-1H-indole-2-carboxamide
alt_id: CHEBI:47486
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:406630
name: 1-\{[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl\}-N-(1-isopropylpiperidin-4-yl)-1H-indole-2-carboxamide
alt_id: CHEBI:47485
is_a: CHEBI:46921
is_a: CHEBI:26961
is_a: CHEBI:55373
is_a: CHEBI:36683
is_a: CHEBI:48613

[Term]
id: CHEBI:406830
name: N-(1-isopropylpiperidin-4-yl)-1-(3-methoxybenzyl)-1H-indole-2-carboxamide
alt_id: CHEBI:43486
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H27N2O/h17H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYEBKOFMWAMBFV-AUOAMAEACD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21306-56-9 "CAS Registry Number"
xref: Beilstein:3909550 "Beilstein Registry Number"
relationship: has_role CHEBI:36333
is_a: CHEBI:29347

[Term]
id: CHEBI:536277
name: N-\{4-[4-(4-methylpiperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)pyrimidin-2-ylsulfanyl]phenyl\}cyclopropanecarboxamide
alt_id: CHEBI:46428
is_a: CHEBI:46920
is_a: CHEBI:46848
is_a: CHEBI:29347
is_a: CHEBI:26410
is_a: CHEBI:38338

[Term]
id: CHEBI:400530
name: (2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide
alt_id: CHEBI:43574
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:399329
name: 3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-1H-indole-6-carboxylic acid
alt_id: CHEBI:41511
is_a: CHEBI:38785
is_a: CHEBI:29347
is_a: CHEBI:38610

[Term]
id: CHEBI:464370
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
alt_id: CHEBI:44210
is_a: CHEBI:38329
is_a: CHEBI:29347
is_a: CHEBI:35358

[Term]
id: CHEBI:464371
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
alt_id: CHEBI:44203
is_a: CHEBI:35358
is_a: CHEBI:29347
is_a: CHEBI:38329

[Term]
id: CHEBI:142658
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
alt_id: CHEBI:40306
is_a: CHEBI:38785
is_a: CHEBI:38830
is_a: CHEBI:46986
is_a: CHEBI:38193
is_a: CHEBI:29347

[Term]
id: CHEBI:150690
name: 9-amino-N-(2-morpholin-4-ylethyl)acridine-4-carboxamide
alt_id: CHEBI:42099
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:517801
name: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
alt_id: CHEBI:40156
is_a: CHEBI:24129
is_a: CHEBI:26151
is_a: CHEBI:29347
is_a: CHEBI:18379

[Term]
id: CHEBI:142236
name: N-[(1S)-3-methyl-1-\{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl\}butyl]-1-benzofuran-2-carboxamide
alt_id: CHEBI:39709
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
relationship: has_functional_parent CHEBI:40730
is_a: CHEBI:29347
is_a: CHEBI:37040

[Term]
id: CHEBI:415381
name: N-(\{4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl\}sulfonyl)-L-valine
alt_id: CHEBI:39489
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:590409
name: 1,3-selenazole-4-carboxamide adenine dinucleotide
alt_id: CHEBI:47669
is_a: CHEBI:29347
is_a: CHEBI:48103
is_a: CHEBI:37040
relationship: has_functional_parent CHEBI:16761

[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: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: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
alt_id: CHEBI:192412
def: "A catechol that has formula C14H15N3O5." []
synonym: "entacapone" RELATED INN [KEGG DRUG:]
synonym: "N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide" EXACT [Patent:]
synonym: "(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide" EXACT [ChemIDplus:]
synonym: "Entacapone" EXACT [KEGG COMPOUND:]
synonym: "Comtan" EXACT BRAND_NAME [DrugBank:]
synonym: "Comtess" EXACT [DrugBank:]
synonym: "(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "entacaponum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRURYQJSLYLRLN-BJMVGYQFBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:130929-57-6 "CAS Registry Number"
xref: DrugBank:DB00494 "DrugBank"
xref: Patent:EP426468 "Patent"
xref: Patent:WO2005063693 "Patent"
xref: Patent:US5135950 "Patent"
xref: KEGG COMPOUND:130929-57-6 "CAS Registry Number"
xref: KEGG DRUG:D00781 "KEGG DRUG"
xref: KEGG COMPOUND:C07943 "KEGG COMPOUND"
is_a: CHEBI:29347
is_a: CHEBI:18379
is_a: CHEBI:33566
relationship: has_role CHEBI:48406
relationship: has_role CHEBI:48407

[Term]
id: CHEBI:48438
name: pyrimidinecarboxamide
synonym: "pyrimidinecarboxamides" EXACT [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:29347

[Term]
id: CHEBI:572329
name: N,N'-bis(3-methylbenzyl)pyrimidine-4,6-dicarboxamide
alt_id: CHEBI:44912
is_a: CHEBI:48438

[Term]
id: CHEBI:554805
name: N,N'-bis(4-fluoro-3-methylbenzyl)pyrimidine-4,6-dicarboxamide
alt_id: CHEBI:44684
alt_id: CHEBI:572330
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
is_a: CHEBI:38207
is_a: CHEBI:48438

[Term]
id: CHEBI:48470
name: amidobenzoic acid
synonym: "amidobenzoic acids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h37,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIOAQWNBYGPMHJ-GNCYQDHSCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6551409 "Beilstein Registry Number"
is_a: CHEBI:37929
relationship: has_functional_parent CHEBI:42492
relationship: has_role CHEBI:51217
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:268471
name: N-[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]acetamide
alt_id: CHEBI:43192
is_a: CHEBI:46908
is_a: CHEBI:48536
is_a: CHEBI:29347

[Term]
id: CHEBI:137316
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
alt_id: CHEBI:40456
is_a: CHEBI:38337
is_a: CHEBI:29347

[Term]
id: CHEBI:505781
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
alt_id: CHEBI:39984
is_a: CHEBI:38338
is_a: CHEBI:46969
is_a: CHEBI:29347

[Term]
id: CHEBI:463052
name: N-\{3-[(4-\{[3-(trifluoromethyl)phenyl]amino\}pyrimidin-2-yl)amino]phenyl\}cyclopropanecarboxamide
alt_id: CHEBI:41363
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" EXACT [ChemIDplus:]
synonym: "PROPIONAMIDE" EXACT [MSDchem:]
synonym: "Propanimidic acid" EXACT [ChemIDplus:]
synonym: "propanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propionimidic acid" EXACT [ChemIDplus:]
synonym: "Propionic acid amide" EXACT [ChemIDplus:]
synonym: "Propylamide" EXACT [ChemIDplus:]
synonym: "C3H7NO" RELATED FORMULA [MSDchem:]
synonym: "CCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLNJFJADRCOGBJ-LGEMBHMGCV" EXACT InChIKey [ChEBI:]
xref: MSDchem:ROP "MSDchem"
xref: ChemIDplus:79-05-0 "CAS Registry Number"
xref: Beilstein:969258 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:79-05-0 "CAS Registry Number"
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:30768

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEPRAZQZDVDTHU-GPQMBLKYCO" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873140 "Patent"
relationship: has_functional_parent CHEBI:45422
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" EXACT [Patent:]
synonym: "C17H21NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](CO)(CNC(=O)CC)c1cccc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEPRAZQZDVDTHU-XCXMHTFKDJ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873140 "Patent"
is_a: CHEBI:48445
relationship: is_enantiomer_of CHEBI:48447

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEPRAZQZDVDTHU-WYGZFEBSDH" EXACT InChIKey [ChEBI:]
xref: Patent:EP1873140 "Patent"
is_a: CHEBI:48445
relationship: is_enantiomer_of CHEBI:48446

[Term]
id: CHEBI:468401
name: (2S)-2-[(3S)-3-\{[(6-chloronaphthalen-2-yl)sulfonyl]amino\}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-\{2-[(methylsulfonyl)amino]ethyl\}propanamide
alt_id: CHEBI:47440
is_a: CHEBI:38275
is_a: CHEBI:36683
is_a: CHEBI:25477
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:45422

[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:232420
name: (2R,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
alt_id: CHEBI:42619
is_a: CHEBI:48575

[Term]
id: CHEBI:412610
name: (2S,4R)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
alt_id: CHEBI:42421
is_a: CHEBI:48575

[Term]
id: CHEBI:232450
name: (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[chromene-4,4'-imidazolidine]-2-carboxamide
alt_id: CHEBI:42464
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" EXACT [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:29347

[Term]
id: CHEBI:3215
name: bupivacaine
alt_id: CHEBI:250882
def: "A piperidinecarboxamide-based local amide anaesthetic (amide caine) in which N-buthylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond." []
synonym: "DL-Bupivacaine" EXACT [ChemIDplus:]
synonym: "Carbostesin" EXACT [NIST Chemistry WebBook:]
synonym: "1-Butyl-2',6'-pipecoloxylidide" EXACT [ChemIDplus:]
synonym: "bupivacainum" EXACT INN [ChemIDplus:]
synonym: "dl-1-Butyl-2',6'-pipecoloxylidide" EXACT [ChemIDplus:]
synonym: "Bupivacaine" EXACT [KEGG COMPOUND:]
synonym: "Marcaine" EXACT [KEGG COMPOUND:]
synonym: "bupivacaina" EXACT INN [ChemIDplus:]
synonym: "(+-)-Bupivacaine" EXACT [ChemIDplus:]
synonym: "1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Butyl-N-(2,6-dimethylphenyl)-2-piperidinecarboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "C18H28N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEBVLXFERQHONN-LILDFLRNCK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00297 "DrugBank"
xref: KEGG COMPOUND:38396-39-3 "CAS Registry Number"
xref: ChemIDplus:38396-39-3 "CAS Registry Number"
xref: KEGG COMPOUND:2180-92-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:2180-92-9 "CAS Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
xref: KEGG COMPOUND:C07529 "KEGG COMPOUND"
xref: KEGG DRUG:D07552 "KEGG DRUG"
is_a: CHEBI:48592
relationship: has_role CHEBI:36333

[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" EXACT [ChemIDplus:]
synonym: "mepivacaine" RELATED INN [ChemIDplus:]
synonym: "DL-Mepivacaine" EXACT [NIST Chemistry WebBook:]
synonym: "mepivacaina" EXACT INN [ChemIDplus:]
synonym: "mepivacainum" EXACT INN [ChemIDplus:]
synonym: "Carbocaine" EXACT [NIST Chemistry WebBook:]
synonym: "N-(2,6-Dimethylphenyl)-1-methyl-2-piperidinecarboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-1-Methyl-2',6'-pipecoloxylidide" EXACT [ChemIDplus:]
synonym: "1-methyl-2',6'-pipecoloxylidide" EXACT [NIST Chemistry WebBook:]
synonym: "C15H22N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCCCC1C(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INWLQCZOYSRPNW-WYUMXYHSCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07528 "KEGG COMPOUND"
xref: Beilstein:211230 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:96-88-8 "CAS Registry Number"
xref: DrugBank:DB00961 "DrugBank"
xref: KEGG COMPOUND:96-88-8 "CAS Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
xref: ChemIDplus:96-88-8 "CAS Registry Number"
xref: KEGG DRUG:D08181 "KEGG DRUG"
xref: CiteXplore:9013953 "PubMed citation"
is_a: CHEBI:48592
relationship: has_role CHEBI:36333

[Term]
id: CHEBI:48611
name: pyrrolecarboxamide
synonym: "pyrrolecarboxamides" EXACT [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:29347

[Term]
id: CHEBI:443171
name: (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydro-1H-pyrrole-1-carboxamide
alt_id: CHEBI:44138
is_a: CHEBI:37143
is_a: CHEBI:48611
is_a: CHEBI:48613

[Term]
id: CHEBI:48613
name: amidopiperidine
synonym: "amidopiperidines" EXACT [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
relationship: has_functional_parent CHEBI:30746
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDMBRVGTYILYDX-CYCWLTOGDU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1955637 "PubMed citation"
xref: MSDchem:G23 "MSDchem"
xref: Beilstein:632045 "Beilstein Registry Number"
xref: CiteXplore:7544181 "PubMed citation"
is_a: CHEBI:48875
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:40538
relationship: has_part CHEBI:53702
relationship: has_functional_parent CHEBI:18208

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "trans-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide" EXACT [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:]
xref: Beilstein:8646715 "Beilstein Registry Number"
xref: ChemIDplus:78587-05-0 "CAS Registry Number"
relationship: has_role CHEBI:39316
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGWIJUOSCAQSSV-YSMOHUGXDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:9001643 "Beilstein Registry Number"
is_a: CHEBI:39326

[Term]
id: CHEBI:178591
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
alt_id: CHEBI:43527
is_a: CHEBI:48881

[Term]
id: CHEBI:274939
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
alt_id: CHEBI:42770
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:179297
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
alt_id: CHEBI:43556
is_a: CHEBI:48881

[Term]
id: CHEBI:48889
name: pyridoindolecarboxamide
synonym: "pyridoindolecarboxamides" EXACT [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" EXACT [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:276796
name: (1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol
alt_id: CHEBI:45999
is_a: CHEBI:20857
is_a: CHEBI:48890

[Term]
id: CHEBI:466667
name: 2-methyl-2-(4-\{[(\{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl\}carbonyl)amino]methyl\}phenoxy)propanoic acid
alt_id: CHEBI:40305
is_a: CHEBI:37143
is_a: CHEBI:48890
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:45870
name: 1,3-thiazole-4-carboxamide adenine beta-methylene-dinucleotide
is_a: CHEBI:48103
relationship: has_functional_parent CHEBI:40730
is_a: CHEBI:48890

[Term]
id: CHEBI:206975
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
alt_id: CHEBI:40658
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:478213
name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)boronic acid
alt_id: CHEBI:41779
is_a: CHEBI:38418
is_a: CHEBI:38269
is_a: CHEBI:29347

[Term]
id: CHEBI:507185
name: (5-fluoro-2-\{[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]carbamoyl\}phenoxy)acetic acid
alt_id: CHEBI:43373
is_a: CHEBI:37947
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:29347

[Term]
id: CHEBI:49255
name: N-(6-aminohexanoyl)-6-aminohexanoic acid
def: "A monocarboxylic acid amide that has formula C12H24N2O3." []
synonym: "6-(6-aminohexanamido)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCCC(=O)NCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWENLYKHSZCPRD-VTORVXMGCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1789861 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01255 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dexpanthenol" EXACT INN [ChemIDplus:]
synonym: "Bepanthen" EXACT [KEGG COMPOUND:]
synonym: "Cozyme" EXACT [KEGG COMPOUND:]
synonym: "Ilopan" EXACT [KEGG COMPOUND:]
synonym: "Pantol" EXACT [KEGG COMPOUND:]
synonym: "Pantothenyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "(+)-Panthenol" EXACT [KEGG COMPOUND:]
synonym: "Bepantol" EXACT [KEGG COMPOUND:]
synonym: "Panthoderm" EXACT [KEGG COMPOUND:]
synonym: "(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" EXACT [KEGG COMPOUND:]
synonym: "Dexpanthenol" EXACT [KEGG COMPOUND:]
synonym: "Bepanthene" EXACT [KEGG COMPOUND:]
synonym: "D(+)-Panthenol" EXACT [KEGG COMPOUND:]
synonym: "D(+)-Pantothenyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Motilyn" EXACT [KEGG COMPOUND:]
synonym: "Panthenol" EXACT [KEGG COMPOUND:]
synonym: "Provitamin B" EXACT [KEGG COMPOUND:]
synonym: "Thenalton" EXACT [KEGG COMPOUND:]
synonym: "Pantothenol" EXACT [KEGG COMPOUND:]
synonym: "D-P-A Injection" EXACT [KEGG COMPOUND:]
synonym: "D-Panthenol" EXACT [KEGG COMPOUND:]
synonym: "d-Pantothenol" EXACT [KEGG COMPOUND:]
synonym: "N-Pantoyl-propanolamine" EXACT [KEGG COMPOUND:]
synonym: "d-Pantothenyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Panadon" EXACT [KEGG COMPOUND:]
synonym: "D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide" EXACT [KEGG COMPOUND:]
synonym: "2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide" EXACT [KEGG COMPOUND:]
synonym: "Synapan" EXACT [KEGG COMPOUND:]
synonym: "Zentinic" EXACT [KEGG COMPOUND:]
synonym: "C9H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNPLKNRPJHDVJA-OXBADOFXDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724947 "Beilstein Registry Number"
xref: Patent:CH227706 "Patent"
xref: KEGG DRUG:D00193 "KEGG DRUG"
xref: Patent:GB582156 "Patent"
xref: Patent:US2413077 "Patent"
xref: KEGG COMPOUND:81-13-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05944 "KEGG COMPOUND"
is_a: CHEBI:22478
is_a: CHEBI:29347
relationship: has_role CHEBI:38323
relationship: has_role CHEBI:50188

[Term]
id: CHEBI:2412
name: acetylagmatine
def: "A monocarboxylic acid amide that has formula C7H16N4O." []
synonym: "N-(4-{[amino(imino)methyl]amino}butyl)acetamide" EXACT [ChEBI:]
synonym: "N-(4-guanidinobutyl)acetamide" EXACT [ChEBI:]
synonym: "Acetylagmatine" EXACT [KEGG COMPOUND:]
synonym: "N-(4-carbamimidamidobutyl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[4-(acetylamino)butyl]guanidine" EXACT [ChEBI:]
synonym: "C7H16N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCCNC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)/f/h8,10-11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMACEDIUUMWDIC-MYOKTFMPCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02131 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17431
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" EXACT [ChemIDplus:]
synonym: "6,8-disulfanyloctanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrolipoamide" EXACT [UniProt:]
synonym: "Dihydrolipoamide" EXACT [KEGG COMPOUND:]
synonym: "Dihydrothioctamide" EXACT [KEGG COMPOUND:]
synonym: "C8H17NOS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC(S)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLYUGYAKYZETRF-JSGPKCTECC" EXACT InChIKey [ChEBI:]
xref: Gmelin:675797 "Gmelin Registry Number"
xref: Beilstein:1763332 "Beilstein Registry Number"
xref: ChemIDplus:3884-47-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00579 "KEGG COMPOUND"
xref: KEGG COMPOUND:3884-47-7 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "C8H17NOS2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCC[C@@H](S)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/m1/s1/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLYUGYAKYZETRF-DHRWNEMEDO" EXACT InChIKey [ChEBI:]
xref: MSDchem:LPM "MSDchem"
is_a: CHEBI:17694

[Term]
id: CHEBI:23750
name: S-substituted dihydrolipoamide
relationship: has_functional_parent CHEBI:17694

[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" EXACT [KEGG COMPOUND:]
synonym: "S-(2-Methylpropanoyl)-dihydrolipoamide" EXACT [KEGG COMPOUND:]
synonym: "C12H23NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)SCCC(S)CCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEFURMXXHJCLJP-DLGLGFIGCQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04424 "KEGG COMPOUND"
is_a: CHEBI:23750

[Term]
id: CHEBI:16807
name: S(6)-acetyldihydrolipoamide
alt_id: CHEBI:12738
alt_id: CHEBI:8940
alt_id: CHEBI:22029
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: "S-acetyldihydrolipoamide" EXACT [UniProt:]
synonym: "6-S-Acetyldihydrolipoamide" EXACT [KEGG COMPOUND:]
synonym: "S-Acetyldihydrolipoamide" EXACT [KEGG COMPOUND:]
synonym: "C10H19NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)SC(CCS)CCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARGXEXVCHMNAQU-QMLCPYSLCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01136 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C13H23NO4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWTIHZUSTBSVGF-CDZRGBSPCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06157 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)C(=O)SCCC(S)CCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFNCWFSSEGPJNL-YGPBECBDCQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05118 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C13H25NO2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(=O)SCCC(S)CCCCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMUSXGCRMMQDBP-YGPBECBDCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05119 "KEGG COMPOUND"
is_a: CHEBI:22058

[Term]
id: CHEBI:17432
name: S(8)-succinyldihydrolipoamide
alt_id: CHEBI:8971
alt_id: CHEBI:12751
alt_id: CHEBI:22073
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" EXACT [KEGG COMPOUND:]
synonym: "S-succinyldihydrolipoamide" EXACT [UniProt:]
synonym: "C12H21NO4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCCCC(S)CCSC(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWKBJWYJJBQOAE-QZINJFTLCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01169 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KALYVIJGKPJBQV-QMLCPYSLCT" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXCOTNFMLYTGPZ-QMLCPYSLCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23750

[Term]
id: CHEBI:44185
name: methotrexate
alt_id: CHEBI:44183
alt_id: CHEBI:149931
alt_id: CHEBI:6837
def: "A pteridine that has formula C20H22N8O5." []
synonym: "Trexall" EXACT BRAND_NAME [DrugBank:]
synonym: "metotrexato" EXACT INN [ChemIDplus:]
synonym: "Ledertrexate" RELATED BRAND_NAME [DrugBank:]
synonym: "Emtexate" RELATED BRAND_NAME [DrugBank:]
synonym: "methotrexate" RELATED INN [KEGG DRUG:]
synonym: "methotrexatum" EXACT INN [ChemIDplus:]
synonym: "Rheumatrex" RELATED BRAND_NAME [DrugBank:]
synonym: "N-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]-L-glutamic acid" EXACT [MSDchem:]
synonym: "METHOTREXATE" EXACT [MSDchem:]
synonym: "Methotrexate" EXACT [KEGG COMPOUND:]
synonym: "4-amino-N(10)-methylpteroylglutamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "MTX" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "4-amino-10-methylfolic acid" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,29,32H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBOZXECLQNJBKD-SGDZJVHDDX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00142 "KEGG DRUG"
xref: DrugBank:DB00563 "DrugBank"
xref: Patent:US2512572 "Patent"
xref: MSDchem:MTX "MSDchem"
xref: Beilstein:70669 "Beilstein Registry Number"
xref: ChemIDplus:59-05-2 "CAS Registry Number"
xref: KEGG COMPOUND:59-05-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01937 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:59-05-2 "CAS Registry Number"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35842
is_a: CHEBI:26373
is_a: CHEBI:29347
is_a: CHEBI:35692
relationship: has_functional_parent CHEBI:16015
relationship: is_conjugate_acid_of CHEBI:50680
relationship: has_role CHEBI:50683

[Term]
id: CHEBI:584020
name: methysergide
alt_id: CHEBI:6893
synonym: "[H][C@@]12Cc3cn(C)c4cccc(C1=C[C@H](CN2C)C(=O)NC(CC)CO)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPJZHOPZRAFDTN-OKZCJPLKDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:29347
relationship: has_parent_hydride CHEBI:38484
relationship: has_role CHEBI:48279

[Term]
id: CHEBI:51141
name: alfuzosin
alt_id: CHEBI:133667
def: "A tetrahydrofuranol that has formula C19H27N5O4." []
synonym: "alfuzosin" RELATED INN [WHO MedNet:]
synonym: "alfuzosinum" EXACT INN [WHO MedNet:]
synonym: "alfuzosina" EXACT INN [WHO MedNet:]
synonym: "alfuzosine" EXACT 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)C3CCCO3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNMJYKCGWZFFKR-YVLNATIJCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81403-80-7 "CAS Registry Number"
xref: Patent:US4315007 "Patent"
xref: Patent:DE2904445 "Patent"
xref: KEGG DRUG:D07124 "KEGG DRUG"
xref: DrugBank:DB00346 "DrugBank"
is_a: CHEBI:29347
is_a: CHEBI:47017
is_a: CHEBI:38530
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37890

[Term]
id: CHEBI:51164
name: lisuride
alt_id: CHEBI:363558
def: "A monocarboxylic acid amide that has formula C20H26N4O." []
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" EXACT [ChemIDplus:]
synonym: "lisuride" RELATED INN [WHO MedNet:]
synonym: "lisuride" RELATED INN [ChemIDplus:]
synonym: "lisurida" EXACT INN [WHO MedNet:]
synonym: "lisuridum" EXACT INN [WHO MedNet:]
synonym: "C20H26N4O" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@@H](CN2C)NC(=O)N(CC)CC)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKRGVLQUQGGVSM-WPXWUSHPDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:4716660 "Beilstein Registry Number"
xref: DrugBank:DB00589 "DrugBank"
xref: ChemIDplus:18016-80-3 "CAS Registry Number"
is_a: CHEBI:29347
relationship: has_parent_hydride CHEBI:38484
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:35941
relationship: has_role CHEBI:51065

[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" EXACT [ChEBI:]
synonym: "alpha,beta-unsaturated carboxamide" EXACT [ChEBI:]
synonym: "alpha,beta-unsaturated monocarboxylic acid amides" EXACT [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" EXACT [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])C(=O)N([*])[*]" EXACT 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:274
alt_id: CHEBI:10945
alt_id: CHEBI:18626
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 [KEGG COMPOUND:]
synonym: "(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [UniProt:]
synonym: "(E)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide" EXACT [ChEBI:]
synonym: "C11H8N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C(=C\\c1ccc(o1)[N+]([O-])=O)\\c1ccco1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYAHJFZLDZDIOH-UTJOBLTCDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04621 "KEGG COMPOUND"
is_a: CHEBI:22216

[Term]
id: CHEBI:15660
name: (Z)-2-(2-furyl)-3-(5-nitro-2-furyl)acrylamide
alt_id: CHEBI:531102
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYAHJFZLDZDIOH-SDXKRDFODJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04622 "KEGG COMPOUND"
is_a: CHEBI:22216

[Term]
id: CHEBI:28619
name: acrylamide
alt_id: CHEBI:22215
alt_id: CHEBI:361512
alt_id: CHEBI:2441
def: "An acrylamide that has formula C3H5NO." []
synonym: "Akrylamid" EXACT [NIST Chemistry WebBook:]
synonym: "ethylenecarboxamide" EXACT [NIST Chemistry WebBook:]
synonym: "2-Propenamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRPVXLWXLXDGHG-LGEMBHMGCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:605349 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:79-06-1 "CAS Registry Number"
xref: ChemIDplus:79-06-1 "CAS Registry Number"
xref: Gmelin:81842 "Gmelin Registry Number"
xref: UM-BBD:c0149 "UM-BBD compID"
xref: KEGG COMPOUND:79-06-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01659 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18308
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
alt_id: CHEBI:361125
def: "An acrylamide that has formula C4H7NO." []
synonym: "Methacrylic acid amide" EXACT [ChemIDplus:]
synonym: "2-Methylacrylamide" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylprop-2-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methacrylic amide" EXACT [ChemIDplus:]
synonym: "alpha-Methyl acrylic amide" EXACT [NIST Chemistry WebBook:]
synonym: "C4H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=C)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQPSGWSUVKBHSU-GLFQYTTQCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79-39-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:79-39-0 "CAS Registry Number"
xref: Beilstein:605397 "Beilstein Registry Number"
is_a: CHEBI:22216

[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" EXACT [ChEBI:]
synonym: "C3NO" RELATED FORMULA [ChEBI:]
synonym: "[*]C#CC(=O)N([*])[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:51750

[Term]
id: CHEBI:51763
name: cellocidin
def: "A ynamide that has formula C4H4N2O2." []
synonym: "Lenamycin" EXACT [ChemIDplus:]
synonym: "Acetylendicarbonsaeureamid" EXACT [ChemIDplus:]
synonym: "Acetylene dicarboxamide" EXACT [ChemIDplus:]
synonym: "Renamycin" EXACT [ChemIDplus:]
synonym: "Acetylenedicarboxamide" EXACT [ChemIDplus:]
synonym: "Aquamycin" EXACT [ChemIDplus:]
synonym: "but-2-ynediamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylenedicarboxylic acid diamide" EXACT [ChemIDplus:]
synonym: "C4H4N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)C#CC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2O2/c5-3(7)1-2-4(6)8/h(H2,5,7)(H2,6,8)/f/h5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBTGHKUTYAMZEZ-QIWMFFDDCO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:543-21-5 "CAS Registry Number"
xref: ChemIDplus:543-21-5 "CAS Registry Number"
xref: Beilstein:1756134 "Beilstein Registry Number"
is_a: CHEBI:51752
relationship: has_functional_parent CHEBI:30781

[Term]
id: CHEBI:51764
name: propynamide
def: "A ynamide that has formula C3H3NO." []
synonym: "2-Propynamide" EXACT [NIST Chemistry WebBook:]
synonym: "Propiolamide" EXACT [NIST Chemistry WebBook:]
synonym: "prop-2-ynamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "propiolic acid amide" EXACT [ChEBI:]
synonym: "C3H3NO" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCJTYESURSHXNB-LGEMBHMGCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1698752 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7341-96-0 "CAS Registry Number"
xref: ChemIDplus:7341-96-0 "CAS Registry Number"
is_a: CHEBI:51752
relationship: has_functional_parent CHEBI:33199

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "S 47 (pesticide)" EXACT [ChemIDplus:]
synonym: "2-Bromo-3,3-dimethyl-N-(1-methyl-1-phenylethyl)butanamide" EXACT [KEGG COMPOUND:]
synonym: "S-4347" EXACT [ChemIDplus:]
synonym: "C15H22BrNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)C(Br)C(=O)NC(C)(C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZDDLAZXUYIVMU-HCKMINDGCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14568 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:74712-19-9 "CAS Registry Number"
xref: ChemIDplus:74712-19-9 "CAS Registry Number"
xref: KEGG COMPOUND:74712-19-9 "CAS Registry Number"
xref: Beilstein:6861914 "Beilstein Registry Number"
is_a: CHEBI:29347
is_a: CHEBI:37141
relationship: has_role CHEBI:24527

[Term]
id: CHEBI:27480
name: phenylacetylglycine
alt_id: CHEBI:613592
alt_id: CHEBI:25983
alt_id: CHEBI:8088
synonym: "OC(=O)CNC(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTYVDVLMYQPLQB-KZZMUEETCM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:29347
is_a: CHEBI:25384
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" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylacetylglycine" EXACT [KEGG COMPOUND:]
synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)Cc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPPDWYIPKSSNNM-YWZGMMCPCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05596 "KEGG COMPOUND"
is_a: CHEBI:29347
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:27480

[Term]
id: CHEBI:1019
name: N-(2-phosphonoethyl)cholamide
def: "The N-(2-phosphoethyl0amide of cholic acid." []
synonym: "Ciliatocholic acid" EXACT [ChemIDplus:]
synonym: "{2-[(3alpha,7,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethyl}phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminoethylphosphocholate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,32-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGUPNWPPECTFDP-WTUGYUQJDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05683 "KEGG COMPOUND"
xref: ChemIDplus:13222-48-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16359
relationship: has_functional_parent CHEBI:15573
is_a: CHEBI:29347

[Term]
id: CHEBI:53443
name: salicylamides
is_a: CHEBI:29347

[Term]
id: CHEBI:32114
name: salicylamide
alt_id: CHEBI:135358
def: "Amide of salicylic acid." []
synonym: "2-Carbamoylphenol" EXACT [ChemIDplus:]
synonym: "2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Hydroxybenzamide" EXACT [ChemIDplus:]
synonym: "salicylamidum" EXACT INN [ChemIDplus:]
synonym: "salicylamide" RELATED INN [KEGG DRUG:]
synonym: "salicilamida" EXACT INN [ChemIDplus:]
synonym: "Salicylic Acid amide" EXACT [NIST Chemistry WebBook:]
synonym: "2-Hydroxybenzamide" EXACT [ChemIDplus:]
synonym: "2-Carboxamidophenol" EXACT [ChemIDplus:]
synonym: "OHB" EXACT [NIST Chemistry WebBook:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG DRUG:]
synonym: "NC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)/f/h8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKZKKFZAGNVIMN-FSHFIPFOCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:142521 "Gmelin Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG DRUG:D01811 "KEGG DRUG"
xref: Beilstein:742439 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:65-45-2 "CAS Registry Number"
xref: ChemIDplus:65-45-2 "CAS Registry Number"
is_a: CHEBI:53443
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35842

[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
synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDOBMVIEWHZYDL-GPQMBLKYCM" EXACT 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" EXACT [ChEMBL:]
synonym: "Tcsa" EXACT [NIST Chemistry WebBook:]
synonym: "3,5-Dichlorosalicyl 3,4-dichloroanilide" EXACT [ChemIDplus:]
synonym: "3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dichlorosalicylic acid 3,4-dichloroanilide" EXACT [NIST Chemistry WebBook:]
synonym: "TCSA" EXACT [ChemIDplus:]
synonym: "3,5,3',4'-Tetrachlorosalicylanilide" EXACT [ChemIDplus:]
synonym: "C13H7Cl4NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJQBHPJLLIJASD-GPQMBLKYCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1154-59-2 "CAS Registry Number"
xref: CiteXplore:1640019 "PubMed citation"
xref: NIST Chemistry WebBook:1154-59-2 "CAS Registry Number"
xref: Beilstein:2153876 "Beilstein Registry Number"
is_a: CHEBI:53468
relationship: has_functional_parent CHEBI:239133

[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" EXACT [ChEBI:]
synonym: "Tribromsalan" EXACT [ChemIDplus:]
synonym: "Agramed" EXACT [ChemIDplus:]
synonym: "TRIBROMSALAN" EXACT [ChEMBL:]
synonym: "3,5-Dibromo-N-(4-bromo-phenyl)-2-hydroxy-benzamide" EXACT [ChEMBL:]
synonym: "3,4',5-Tribromosalicylanilide" EXACT [ChemIDplus:]
synonym: "3,5-dibromo-N-(4-bromophenyl)-2-hydroxybenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polybrominated salicylanilide" EXACT [NIST Chemistry WebBook:]
synonym: "Tribromosalicyanilide" EXACT [NIST Chemistry WebBook:]
synonym: "TBS" EXACT [ChemIDplus:]
synonym: "C13H8Br3NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVSKGMLNBAPGKH-HCKMINDGCU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1640019 "PubMed citation"
xref: NIST Chemistry WebBook:87-10-5 "CAS Registry Number"
xref: Beilstein:2146888 "Beilstein Registry Number"
xref: ChemIDplus:87-10-5 "CAS Registry Number"
is_a: CHEBI:53468
relationship: has_functional_parent CHEBI:239133

[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: "N-Phenylsalicylamide" EXACT [ChemIDplus:]
synonym: "2-hydroxy-N-phenylbenzamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Hydroxybenzanilide" EXACT [ChemIDplus:]
synonym: "2-Hydroxy-N-phenylbenzamide" EXACT [NIST Chemistry WebBook:]
synonym: "2-N-Phenylcarboxamidophenol" EXACT [ChemIDplus:]
synonym: "Salicylic Acid anilide" EXACT [NIST Chemistry WebBook:]
synonym: "Salinide" EXACT [NIST Chemistry WebBook:]
synonym: "C13H11NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C(=O)Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKEDVNSFRWHDNR-YHMJCDSICF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-17-2 "CAS Registry Number"
xref: Beilstein:1108135 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:87-17-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Disperse Yellow 3" EXACT [ChemIDplus:]
synonym: "4'-((6-Hydroxy-m-tolyl)azo)acetanilide" EXACT [ChemIDplus:]
synonym: "C15H15N3O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1ccc(cc1)\\N=N\\c1cc(C)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXOZAFXVEWKXED-GZOCKEIUDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:753492 "Beilstein Registry Number"
xref: ChemIDplus:2832-40-8 "CAS Registry Number"
xref: CiteXplore:18844695 "PubMed citation"
xref: NIST Chemistry WebBook:2832-40-8 "CAS Registry Number"
is_a: CHEBI:29347
is_a: CHEBI:22682
relationship: has_role CHEBI:37958
relationship: has_functional_parent CHEBI:190358

[Term]
id: CHEBI:2904
name: atenolol
alt_id: CHEBI:101279
synonym: "CC(C)NCC(O)COc1ccc(CC(N)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=METKIMKYRPQLGS-YHSKDTNECH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23981
is_a: CHEBI:29347
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:55352
name: (R)-atenolol
def: "The (R)-enantiomer of atenolol." []
synonym: "(R)-(+)-Atenolol" EXACT [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" EXACT [ChemIDplus:]
synonym: "atenololum" EXACT INN [ChEBI:]
synonym: "C14H22N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=METKIMKYRPQLGS-SFXZWKMZDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4234250 "Beilstein Registry Number"
xref: ChemIDplus:56715-13-0 "CAS Registry Number"
xref: DrugBank:DB00335 "DrugBank"
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" EXACT [ChemIDplus:]
synonym: "(S)-4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetamide" EXACT [ChemIDplus:]
synonym: "(-)-Atenolol" EXACT [ChemIDplus:]
synonym: "2-(p-((2S)-2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetamide" EXACT [ChemIDplus:]
synonym: "(S)-Atenolol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=METKIMKYRPQLGS-ZEQHLWTNDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:93379-54-5 "CAS Registry Number"
xref: KEGG DRUG:93379-54-5 "CAS Registry Number"
xref: Beilstein:4234251 "Beilstein Registry Number"
xref: KEGG DRUG:D01471 "KEGG DRUG"
xref: DrugBank:DB00335 "DrugBank"
is_a: CHEBI:2904
relationship: has_role CHEBI:35530

[Term]
id: CHEBI:55440
name: amoxicilloyl-benzylamine
def: "Amide formed between amoxicillin and benzylamine." []
synonym: "AXO-BA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIPVPDPMVISMIH-WWFZMBTGDE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7544181 "PubMed citation"
is_a: CHEBI:29347
is_a: CHEBI:48875
relationship: has_part CHEBI:53705

[Term]
id: CHEBI:55442
name: 6-aminopenicilloyl-benzylamine
def: "Amide formed between 6-aminopenicillanic acid and benzylamine." []
synonym: "6-APA-BA" EXACT [ChEBI:]
synonym: "(2R,4S)-2-[(1R)-1-amino-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUFDDZSZUMPADR-GGXIRGCDDT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7544181 "PubMed citation"
is_a: CHEBI:29347
is_a: CHEBI:48875
relationship: has_part CHEBI:55441

[Term]
id: CHEBI:55470
name: amoxicilloyl-butylamine
def: "An amide formed between amoxicillin and 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHISHHBVUCCUJC-XUVCIWFIDP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7716788 "PubMed citation"
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:2676
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRLSGQYOHPQEPE-BOCDOMFRDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7716788 "PubMed citation"
is_a: CHEBI:29347
is_a: CHEBI:48875
relationship: has_functional_parent CHEBI:18208

[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" EXACT [ChEBI:]
synonym: "ampicilloyl butylamine" EXACT [ChEBI:]
synonym: "AMP-BA" EXACT [ChEBI:]
synonym: "AMP-butylamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEUIOQHUFBVJFK-PFRJIRFMDN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7716788 "PubMed citation"
is_a: CHEBI:29347
is_a: CHEBI:48875
relationship: has_part CHEBI:53704
relationship: has_functional_parent CHEBI:28971

[Term]
id: CHEBI:55475
name: 6-aminopenicilloyl-butylamine
def: "An amide formed between 6-aminopenicillin and butylamine." []
synonym: "6-aminopenicilloyl butylamine" EXACT [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" EXACT [ChEBI:]
synonym: "6APA-butylamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJEOKGAUBIDOBJ-BBOAWFFTDR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7716788 "PubMed citation"
is_a: CHEBI:29347
is_a: CHEBI:48875
relationship: has_functional_parent CHEBI:16705

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYYLHGUCGGKBNS-MUJIVCFMDS" EXACT InChIKey [ChEBI:]
xref: CiteXplore:4077350 "PubMed citation"
is_a: CHEBI:24405
is_a: CHEBI:29347
relationship: has_functional_parent CHEBI:55481

[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" EXACT [ChEMBL:]
synonym: "(2R,3S)-3-((4E,7E)-nona-4,7-dienoyl)oxirane-2-carboxamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVEZIHKRYBHEFX-UVSBBHNUDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4807182 "Beilstein Registry Number"
xref: DrugBank:DB01034 "DrugBank"
xref: ChemIDplus:17397-89-6 "CAS Registry Number"
xref: KEGG COMPOUND:C12058 "KEGG COMPOUND"
xref: KEGG COMPOUND:17397-89-6 "CAS Registry Number"
is_a: CHEBI:29347
is_a: CHEBI:32955
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:35441
relationship: has_role CHEBI:35679
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:50185

[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" EXACT [ChemIDplus:]
synonym: "tocainida" EXACT INN [ChemIDplus:]
synonym: "2-amino-N-(2,6-dimethylphenyl)propanamide" EXACT [ChEBI:]
synonym: "N-(2,6-dimethylphenyl)alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tocainide" RELATED INN [ChemIDplus:]
synonym: "2-Amino-2',6'-propionoxylidide" EXACT [ChemIDplus:]
synonym: "2-Amino-N-(2,6-dimethylphenyl)propionamid" EXACT [ChemIDplus:]
synonym: "tocainidum" EXACT INN [ChemIDplus:]
synonym: "C11H16N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(=O)Nc1c(C)cccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUJAGSGYPOAWEI-NDKGDYFDCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07142 "KEGG COMPOUND"
xref: KEGG DRUG:D06172 "KEGG DRUG"
xref: Beilstein:2416564 "Beilstein Registry Number"
xref: DrugBank:DB01056 "DrugBank"
xref: ChemIDplus:41708-72-9 "CAS Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
xref: KEGG COMPOUND:41708-72-9 "CAS Registry Number"
relationship: has_role CHEBI:36333
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" EXACT [ChEBI:]
synonym: "4-amino-1-methyl-3-n-propylpyrazole-5-carboxamide" EXACT [ChEBI:]
synonym: "C8H14N4O" RELATED FORMULA [ChEBI:]
synonym: "CCCc1nn(C)c(C(N)=O)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14N4O/c1-3-4-5-6(9)7(8(10)13)12(2)11-5/h3-4,9H2,1-2H3,(H2,10,13)/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZMXDLWWQHYXGY-GIMVELNWCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:7637311 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "Butaz" EXACT [ChEBI:]
synonym: "N(6)-(1,2-diphenyl-3,5-dioxopyrazolidin-4-ylacetyl)-6-aminohexanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWBXPAWIKHTNNF-XRXRYMQXCT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
is_a: CHEBI:38312
is_a: CHEBI:29347

[Term]
id: CHEBI:23690
name: dicarboxylic acid amide
synonym: "dicarboxylic acid amides" EXACT [ChEBI:]
is_a: CHEBI:37622

[Term]
id: CHEBI:35735
name: dicarboxylic acid monoamide
alt_id: CHEBI:13210
alt_id: CHEBI:23691
alt_id: CHEBI:6976
synonym: "dicarboxylic acid monoamides" EXACT [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
relationship: has_functional_parent CHEBI:29069

[Term]
id: CHEBI:44598
name: 5-(\{4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl\}amino)-5-oxopentanoic acid
is_a: CHEBI:48724
is_a: CHEBI:35735

[Term]
id: CHEBI:30270
name: E64
alt_id: CHEBI:472418
alt_id: CHEBI:42162
alt_id: CHEBI:4729
alt_id: CHEBI:30208
def: "A dicarboxylic acid monoamide that has formula C15H27N5O5." []
synonym: "E-64" EXACT [UniProt:]
synonym: "E-64" EXACT [KEGG COMPOUND:]
synonym: "(2S,3S)-3-[((1S)-1-{[4-(carbamimidamido)butyl]carbamoyl}-3-methylbutyl)carbamoyl]oxirane-2-carboxylic acid" EXACT [IUPAC:]
synonym: "(2S,3S)-3-(N-{(S)-1-[N-(4-guanidinobutyl)carbamoyl]3-methylbutyl}carbamoyl)oxirane-2-carboxylic acid" EXACT [IUBMB:]
synonym: "E 64" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18-20,23H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTLYEAJONXGNFG-DZWFXDGCDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:6666631 "Beilstein Registry Number"
xref: MSDchem:E64 "MSDchem"
xref: KEGG COMPOUND:C01341 "KEGG COMPOUND"
xref: KEGG COMPOUND:66701-25-5 "CAS Registry Number"
xref: ChemIDplus:66701-25-5 "CAS Registry Number"
is_a: CHEBI:23931
is_a: CHEBI:35735
is_a: CHEBI:24436
relationship: has_role CHEBI:37670
relationship: has_role CHEBI:38068
relationship: has_role CHEBI:35442

[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" EXACT [KEGG COMPOUND:]
synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/f/h8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONGPAWNLFDCRJE-FLQWSKDECQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02362 "KEGG COMPOUND"
is_a: CHEBI:25754
is_a: CHEBI:35735


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDSSCYCDBASEJQ-NLRSHAIYCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2852839 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:16872
relationship: has_functional_parent CHEBI:30754
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H2,7,8)(H,9,10)/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOIZJQMZRULFFO-HDAMEQSMCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1762332 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Phenaz" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQYHBTLOMGJLGK-PGYIFSQXCA" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
is_a: CHEBI:26410
relationship: has_functional_parent CHEBI:31225
relationship: has_functional_parent CHEBI:59042

[Term]
id: CHEBI:35779
name: dicarboxylic acid diamide
synonym: "dicarboxylic acid diamide" EXACT [ChEBI:]
synonym: "dicarboxylic acid diamides" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "phthalic acid diamide" EXACT [ChemIDplus:]
synonym: "o-carbamoylbenzamide" EXACT [ChemIDplus:]
synonym: "o-phthalic acid diamide" EXACT [ChemIDplus:]
synonym: "o-phthalamide" EXACT [NIST Chemistry WebBook:]
synonym: "phthaldiamide" EXACT [ChemIDplus:]
synonym: "phthalic diamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAYYNDKKHOIIOD-IUIWLCSJCC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:88-96-0 "CAS Registry Number"
xref: ChemIDplus:88-96-0 "CAS Registry Number"
xref: Gmelin:1998563 "Gmelin Registry Number"
xref: ChemIDplus:1868220 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:29069
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGNITFSDLCMLGI-MJHPXVFFCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:272451-65-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38799
is_a: CHEBI:38804
relationship: has_role CHEBI:38809

[Term]
id: CHEBI:38801
name: isophthalamide
def: "A benzenedicarboxamide that has formula C8H8N2O2." []
synonym: "isophthaldiamide" EXACT [ChemIDplus:]
synonym: "1,3-benzenedicarboxamide" EXACT [ChemIDplus:]
synonym: "isophthalic acid diamide" EXACT [ChemIDplus:]
synonym: "isophthalamide" EXACT [NIST Chemistry WebBook:]
synonym: "m-carbamoylbenzamide" EXACT [ChemIDplus:]
synonym: "m-phthalamide" EXACT [ChemIDplus:]
synonym: "benzene-1,3-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1cccc(c1)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZUPTXGVPYNUIT-IUIWLCSJCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2045544 "Beilstein Registry Number"
xref: ChemIDplus:1740-57-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:1740-57-4 "CAS Registry Number"
is_a: CHEBI:38800
relationship: has_functional_parent CHEBI:30802

[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
relationship: has_functional_parent CHEBI:38801
is_a: CHEBI:37143
is_a: CHEBI:35358
is_a: CHEBI:55370

[Term]
id: CHEBI:38802
name: terephthalamide
alt_id: CHEBI:503034
def: "A benzenedicarboxamide that has formula C8H8N2O2." []
synonym: "benzene-1,4-dicarboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-benzenedicarboxamide" EXACT [ChemIDplus:]
synonym: "p-phthalamide" EXACT [NIST Chemistry WebBook:]
synonym: "terephthaldiamide" EXACT [ChemIDplus:]
synonym: "terephthalamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-carbamoylbenzamide" EXACT [NIST Chemistry WebBook:]
synonym: "C8H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc(cc1)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/f/h9-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHSKRLJMQQNJNC-IUIWLCSJCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3010-82-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:3010-82-0 "CAS Registry Number"
xref: ChemIDplus:2045548 "Beilstein Registry Number"
is_a: CHEBI:38800
relationship: has_functional_parent CHEBI:15702

[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" EXACT [ChemIDplus:]
synonym: "iohexol" RELATED INN [KEGG DRUG:]
synonym: "iohexolum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTHXOOBQLCIOLC-DVIAZDKACW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66108-95-0 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: KEGG DRUG:D01817 "KEGG DRUG"
xref: KEGG DRUG:66108-95-0 "CAS Registry Number"
xref: Beilstein:2406632 "Beilstein Registry Number"
is_a: CHEBI:37142
is_a: CHEBI:38800
relationship: has_role CHEBI:37338

[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)" EXACT [ChemIDplus:]
synonym: "(S)-N,N'-bis(2-Hydroxy-1-(hydroxymethyl)ethyl)-2,4,6-triiodo-5-lactamidoisophthalamide" EXACT [ChemIDplus:]
synonym: "iopamidolum" EXACT INN [ChemIDplus:]
synonym: "L-(+)-N,N'-Bis(2-hydroxy-1-hydroxymethylethyl)-2,4,6-triiodo-5-lactamide isophthalamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQZXYNRDCRIARQ-HQPPUDHIDN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01797 "KEGG DRUG"
xref: ChemIDplus:60166-93-0 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: KEGG DRUG:60166-93-0 "CAS Registry Number"
xref: Beilstein:6250226 "Beilstein Registry Number"
is_a: CHEBI:38800
is_a: CHEBI:37142
relationship: has_role CHEBI:37338

[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" EXACT [ChemIDplus:]
synonym: "iomeprol" RELATED INN [KEGG DRUG:]
synonym: "iomeprolum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJKDOADNQSYQEV-XBTAAFKLCU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01719 "KEGG DRUG"
xref: KEGG DRUG:78649-41-9 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: Beilstein:8177227 "Beilstein Registry Number"
xref: ChemIDplus:78649-41-9 "CAS Registry Number"
is_a: CHEBI:38800
is_a: CHEBI:37142
relationship: has_role CHEBI:37338

[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" EXACT INN [ChemIDplus:]
synonym: "Ioxaglate" EXACT [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)-2,4,6-triiodo-5-(2-(2,4,6-triiodo-3-(N-methylacetamido)-5-(methylcarbamoyl)benzamido)acetamido)isophthalamic acid" EXACT [ChemIDplus:]
synonym: "acidum ioxaglicum" EXACT INN [ChemIDplus:]
synonym: "acido ioxaglico" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31-34,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYYBFXNZMFNZJT-JKGJSJLMCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8182534 "Beilstein Registry Number"
xref: ChemIDplus:59017-64-0 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: KEGG DRUG:D01761 "KEGG DRUG"
xref: KEGG DRUG:59017-64-0 "CAS Registry Number"
is_a: CHEBI:37142
is_a: CHEBI:38800
relationship: has_role CHEBI:37338
is_a: CHEBI:22723

[Term]
id: CHEBI:48248
name: oxamide
def: "A dicarboxylic acid diamide that has formula C2H4N2O2." []
synonym: "oxalamide" EXACT [ChemIDplus:]
synonym: "diaminoglyoxal" EXACT [ChemIDplus:]
synonym: "oxamimidic acid" EXACT [ChemIDplus:]
synonym: "ethanediamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carbamoylformimidic acid" EXACT [ChemIDplus:]
synonym: "oxalic acid diamide" EXACT [ChemIDplus:]
synonym: "C2H4N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)/f/h3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIKSCQDJHCMVMK-SBGUCSDWCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1743262 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:471-46-5 "CAS Registry Number"
xref: ChemIDplus:471-46-5 "CAS Registry Number"
is_a: CHEBI:35779

[Term]
id: CHEBI:48247
name: oxamoylamino group
relationship: is_substituent_group_from CHEBI:48248
is_a: CHEBI:33456

[Term]
id: CHEBI:41719
name: N-cyclopentyl-N'-1,3-thiazol-2-yloxalamide
is_a: CHEBI:38418
relationship: has_functional_parent CHEBI:48248

[Term]
id: CHEBI:48537
name: malonamide
is_a: CHEBI:35779
relationship: has_functional_parent CHEBI:30794

[Term]
id: CHEBI:22584
name: antimycin A
alt_id: CHEBI:453667
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" EXACT [ChemIDplus:]
synonym: "Fintrol" EXACT [ChemIDplus:]
synonym: "antimycin A1b" EXACT [ChEBI:]
synonym: "Virosin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIFFUZWRFRDZJC-MBZNLELHDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:642-15-9 "CAS Registry Number"
xref: KEGG COMPOUND:642-15-9 "CAS Registry Number"
xref: ChemIDplus:1397-94-0 "CAS Registry Number"
xref: Beilstein:72665 "Beilstein Registry Number"
relationship: has_role CHEBI:22582
relationship: has_role CHEBI:25355
is_a: CHEBI:25000
relationship: has_role CHEBI:24127
is_a: CHEBI:35779
is_a: CHEBI:24079

[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" EXACT [ChEBI:]
synonym: "6-({2-[(1,2-diphenylhydrazinyl)carbonyl]-2-hydroxyhexanoyl}amino)hexanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYAVXWPXKIFHBU-DHDJHLBQCO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
is_a: CHEBI:35779
is_a: CHEBI:35363

[Term]
id: CHEBI:18058
name: oxamic acid
alt_id: CHEBI:44589
alt_id: CHEBI:116932
alt_id: CHEBI:7818
alt_id: CHEBI:14708
alt_id: CHEBI:25740
def: "A dicarboxylic acid amide that has formula C2H3NO3." []
synonym: "oxamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amino(oxo)acetic acid" EXACT [ChEBI:]
synonym: "Oxamate" EXACT [KEGG COMPOUND:]
synonym: "Oxamic acid" EXACT [KEGG COMPOUND:]
synonym: "Oxalic monoamide" EXACT [KEGG COMPOUND:]
synonym: "C2H3NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/f/h5H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOWBFZRMHSNYGE-YPUDGCQOCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01444 "KEGG COMPOUND"
xref: KEGG COMPOUND:471-47-6 "CAS Registry Number"
is_a: CHEBI:23690


[Term]
id: CHEBI:30872
name: oxaloamino group
synonym: "oxaloamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "(carboxycarbonyl)amino" EXACT [IUPAC:]
synonym: "HOOC-CO-NH-" EXACT [IUPAC:]
synonym: "-NH-CO-COOH" EXACT [ChEBI:]
synonym: "C2H2O3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456
relationship: is_substituent_group_from CHEBI:18058

[Term]
id: CHEBI:48246
name: oxamoyl group
relationship: is_substituent_group_from CHEBI:18058
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" EXACT [ChEBI:]
synonym: "cholalyl" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:22610
name: arachidonoyl group
synonym: "arachidonoyl" EXACT [CBN:]
synonym: "Delta4Ach" EXACT [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" EXACT [ChEBI:]
synonym: "C20H31O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:22614
name: arachidoyl group
synonym: "icosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosanoyl group" EXACT [ChEBI:]
synonym: "CH3-[CH2]18-CO-" EXACT [IUPAC:]
synonym: "eicosanoyl" EXACT [ChEBI:]
synonym: "Ach" EXACT [CBN:]
synonym: "arachidyl group" RELATED [ChEBI:]
synonym: "arachidoyl" EXACT [CBN:]
synonym: "arachyl group" EXACT [ChEBI:]
synonym: "C20H39O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:22696
name: behenoyl group
synonym: "behenoyl" EXACT [CBN:]
synonym: "Beh" EXACT [CBN:]
synonym: "docosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]20-CO-" EXACT [IUPAC:]
synonym: "C22H43O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:23080
name: cerotoyl group
synonym: "CH3-[CH2]24-CO-" EXACT [IUPAC:]
synonym: "Crt" EXACT [CBN:]
synonym: "hexacosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerotoyl" EXACT [CBN:]
synonym: "C26H51O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:31009

[Term]
id: CHEBI:23574
name: decanoyl group
synonym: "caproyl" EXACT [CBN:]
synonym: "CH3-[CH2]8-CO-" EXACT [IUPAC:]
synonym: "decanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dec" RELATED [CBN:]
synonym: "caprinyl" EXACT [ChEBI:]
synonym: "C10H19O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:30813

[Term]
id: CHEBI:4349
name: decanoyl-[acyl-carrier protein]
synonym: "Decanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "Decanoyl-[acp]" EXACT [KEGG COMPOUND:]
synonym: "C10H19OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)S[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05755 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA07060013 "LIPID MAPS instance"
is_a: CHEBI:16018
relationship: has_part CHEBI:23574

[Term]
id: CHEBI:23868
name: dodecenoyl group
is_a: CHEBI:24027

[Term]
id: CHEBI:23908
name: eleostearoyl group
synonym: "eleostearoyl" EXACT [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" EXACT [CBN:]
synonym: "Ner" EXACT [CBN:]
synonym: "(15Z)-tetracos-15-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "nervonoyl" EXACT [CBN:]
synonym: "(Z)-tetracos-15-enoyl" EXACT [ChEBI:]
synonym: "C24H45O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027

[Term]
id: CHEBI:25650
name: octanoyl group
synonym: "caprylyl" EXACT [ChEBI:]
synonym: "octanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]6-CO-" EXACT [ChEBI:]
synonym: "Oco" EXACT [CBN:]
synonym: "capryloyl" EXACT [ChEBI:]
synonym: "C8H15O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:28837

[Term]
id: CHEBI:7725
name: octanoyl-[acyl-carrier protein]
synonym: "Octanoyl-[acp]" EXACT [KEGG COMPOUND:]
synonym: "Octanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C8H15OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(=O)S[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05752 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA07060010 "LIPID MAPS instance"
is_a: CHEBI:16018
relationship: has_part CHEBI:25650

[Term]
id: CHEBI:25837
name: palmitoleoyl group
synonym: "palmitoleoyl" EXACT [CBN:]
synonym: "DeltaPam" EXACT [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" EXACT [MSDchem:]
synonym: "CH3-[CH2]14-CO-" EXACT [IUPAC:]
synonym: "palmitoyl" EXACT [CBN:]
synonym: "Pam" EXACT [CBN:]
synonym: "hexadecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H31O" RELATED FORMULA [ChEBI:]
xref: MSDchem:PLY "MSDchem"
is_a: CHEBI:24027

[Term]
id: CHEBI:5697
name: palmitoyl-[acyl-carrier protein]
synonym: "Hexadecanoyl-[acp]" EXACT [KEGG COMPOUND:]
synonym: "Hexadecanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C16H31OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)S[*]" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMFA07060040 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05764 "KEGG COMPOUND"
is_a: CHEBI:16018
relationship: has_part CHEBI:45021

[Term]
id: CHEBI:26753
name: stearoyl group
synonym: "Ste" EXACT [CBN:]
synonym: "stearoyl" EXACT [CBN:]
synonym: "CH3-[CH2]16-CO-" EXACT [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" EXACT [CBN:]
synonym: "CH3-[CH2]9-CO-" EXACT [IUPAC:]
synonym: "C11H21O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:32368

[Term]
id: CHEBI:27265
name: valeryl group
synonym: "CH3-[CH2]3-CO-" EXACT [IUPAC:]
synonym: "Vl" EXACT [CBN:]
synonym: "pentanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "valeryl" EXACT [CBN:]
synonym: "C5H9O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17418
is_a: CHEBI:24027

[Term]
id: CHEBI:24574
name: hexanoyl group
synonym: "Hxo" EXACT [CBN:]
synonym: "hexanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]4-CO-" EXACT [ChEBI:]
synonym: "C6H11O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30776
is_a: CHEBI:24027

[Term]
id: CHEBI:32363
name: heptanoyl group
synonym: "CH3-[CH2]5-CO-" EXACT [IUPAC:]
synonym: "heptanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hpo" EXACT [CBN:]
synonym: "C7H13O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:45571
is_a: CHEBI:24027

[Term]
id: CHEBI:25580
name: nonanoyl group
synonym: "CH3-[CH2]7-CO-" EXACT [IUPAC:]
synonym: "Nno" EXACT [CBN:]
synonym: "nonanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pelargonoyl" EXACT [ChEBI:]
synonym: "C9H17O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29019
is_a: CHEBI:24027

[Term]
id: CHEBI:32359
name: lauroyl group
synonym: "dodecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lau" EXACT [CBN:]
synonym: "lauroyl" EXACT [CBN:]
synonym: "CH3-[CH2]10-CO-" EXACT [IUPAC:]
synonym: "C12H23O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30805
is_a: CHEBI:24027

[Term]
id: CHEBI:16759
name: lauroyl-[acyl-carrier protein]
alt_id: CHEBI:6394
alt_id: CHEBI:14189
alt_id: CHEBI:4677
synonym: "Lauroyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "dodecanoyl-[acyl-carrier protein]" EXACT [UniProt:]
synonym: "Dodecanoyl-[acp]" EXACT [KEGG COMPOUND:]
synonym: "Dodecanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C12H23OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(=O)S[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05223 "KEGG COMPOUND"
is_a: CHEBI:16018
relationship: has_part CHEBI:32359

[Term]
id: CHEBI:25456
name: myristoyl group
synonym: "CH3-[CH2]12-CO-" EXACT [IUPAC:]
synonym: "myristoyl" EXACT [CBN:]
synonym: "Myr" EXACT [CBN:]
synonym: "tetradecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H27O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:28875

[Term]
id: CHEBI:50651
name: myristoyl-[acyl-carrier protein]
alt_id: CHEBI:7059
alt_id: CHEBI:9476
synonym: "Tetradecanoyl-[acp]" EXACT [KEGG COMPOUND:]
synonym: "Tetradecanoyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C14H27OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(=O)S[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05761 "KEGG COMPOUND"
is_a: CHEBI:16018
relationship: has_part CHEBI:25456

[Term]
id: CHEBI:50479
name: docosenoyl group
synonym: "docosenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H41O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:36031
is_a: CHEBI:24027

[Term]
id: CHEBI:32430
name: cetoleoyl group
synonym: "cis-11-docosenoyl" EXACT [ChEBI:]
synonym: "cetoleoyl" EXACT [ChEBI:]
synonym: "(11Z)-docos-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H41O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32428
is_a: CHEBI:50479

[Term]
id: CHEBI:32394
name: erucoyl group
synonym: "(13Z)-docos-13-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "erucoyl" EXACT [ChEBI:]
synonym: "cis-13-docosenoyl" EXACT [ChEBI:]
synonym: "C22H41O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28792
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" EXACT [ChEBI:]
synonym: "gadelaidoyl" EXACT [ChEBI:]
synonym: "C20H37O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32422
is_a: CHEBI:50480

[Term]
id: CHEBI:32421
name: gadoleoyl group
synonym: "gadoleoyl" EXACT [ChEBI:]
synonym: "(Z)-eicos-9-enoyl" EXACT [ChEBI:]
synonym: "(9Z)-icos-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H37O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50480
relationship: is_substituent_group_from CHEBI:32419

[Term]
id: CHEBI:32427
name: gondoyl group
synonym: "(Z)-eicos-11-enoyl" EXACT [ChEBI:]
synonym: "(11Z)-icos-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "gondoyl" EXACT [ChEBI:]
synonym: "C20H37O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32425
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
relationship: is_substituent_group_from CHEBI:50483

[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:]
relationship: is_substituent_group_from CHEBI:36022
is_a: CHEBI:50499

[Term]
id: CHEBI:32378
name: petroselaidoyl group
synonym: "petroselaidoyl" EXACT [ChEBI:]
synonym: "(6E)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30829
is_a: CHEBI:50497

[Term]
id: CHEBI:32376
name: petroselinoyl group
synonym: "petroselinoyl" EXACT [ChEBI:]
synonym: "(6Z)-octadec-6-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28194
is_a: CHEBI:50497

[Term]
id: CHEBI:27261
name: vaccenoyl group
synonym: "octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:36023
is_a: CHEBI:50499

[Term]
id: CHEBI:23313
name: cis-vaccenoyl group
synonym: "(11Z)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-vaccenoyl" EXACT [ChEBI:]
synonym: "(Z)-octadec-11-enoyl" EXACT [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27261
relationship: is_substituent_group_from CHEBI:50464

[Term]
id: CHEBI:27080
name: trans-vaccenoyl group
synonym: "trans-vaccenoyl" EXACT [ChEBI:]
synonym: "(11E)-octadec-11-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-octadec-11-enoyl" EXACT [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27261
relationship: is_substituent_group_from CHEBI:28727

[Term]
id: CHEBI:50500
name: octadec-9-enoyl group
synonym: "octadec-9-enoyl" EXACT [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50499
relationship: is_substituent_group_from CHEBI:36021

[Term]
id: CHEBI:25667
name: oleoyl group
synonym: "(9Z)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleoyl" EXACT [ChEBI:]
synonym: "(Z)-octadec-9-enoyl" EXACT [ChEBI:]
synonym: "cis-9-octadecenoyl" EXACT [CBN:]
synonym: "Ole" EXACT [CBN:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16196
is_a: CHEBI:50500

[Term]
id: CHEBI:23904
name: elaidoyl group
synonym: "(E)-octadec-9-enoyl" EXACT [ChEBI:]
synonym: "(9E)-octadec-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "elaidoyl" EXACT [ChEBI:]
synonym: "C18H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50500
relationship: is_substituent_group_from CHEBI:27997

[Term]
id: CHEBI:32367
name: margaroyl group
synonym: "heptadecanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "margaroyl" EXACT [ChEBI:]
synonym: "CH3-[CH2]15-CO-" EXACT [IUPAC:]
synonym: "C17H33O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:32365

[Term]
id: CHEBI:31016
name: melissoyl group
synonym: "CH3-[CH2]28-CO-" EXACT [IUPAC:]
synonym: "triacontanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H59O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:31003

[Term]
id: CHEBI:32371
name: myristoleoyl group
synonym: "myristoleoyl" EXACT [ChEBI:]
synonym: "(9Z)-tetradec-9-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H25O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27781
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:]
relationship: is_substituent_group_from CHEBI:32380
is_a: CHEBI:24027

[Term]
id: CHEBI:31015
name: lignoceroyl group
synonym: "Lig" EXACT [CBN:]
synonym: "tetracosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "lignoceroyl" EXACT [CBN:]
synonym: "CH3-[CH2]22-CO-" EXACT [IUPAC:]
synonym: "C24H47O" RELATED FORMULA [Beilstein:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:28866

[Term]
id: CHEBI:32386
name: linoleoyl group
synonym: "Lin" EXACT [CBN:]
synonym: "linoleoyl" EXACT [CBN:]
synonym: "(9Z,12Z)-octadeca-9,12-dienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H31O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17351
is_a: CHEBI:24027

[Term]
id: CHEBI:50501
name: parinaroyl group
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:32408

[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" EXACT [ChEBI:]
synonym: "C18H27O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32409
is_a: CHEBI:50501

[Term]
id: CHEBI:32417
name: trans-parinaroyl group
synonym: "trans-parinaroyl" EXACT [ChEBI:]
synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H27O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32410
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" EXACT [ChEBI:]
synonym: "cis-tetradec-7-enoyl" EXACT [ChEBI:]
synonym: "(Z)-tetradec-7-enoyl" EXACT [ChEBI:]
synonym: "(7Z)-tetradec-7-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24027
relationship: is_substituent_group_from CHEBI:53206

[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:]
synonym: "CCCCCCCCC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
is_a: CHEBI:24027
is_a: CHEBI:28801

[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" EXACT [IUPAC:]
synonym: "methanoyl" EXACT [IUPAC:]
synonym: "-CH(O)" EXACT [IUPAC:]
synonym: "Fo" EXACT [CBN:]
synonym: "formyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H-CO-" EXACT [IUPAC:]
synonym: "FORMYL GROUP" EXACT [MSDchem:]
synonym: "CHO" RELATED FORMULA [ChEBI:]
xref: MSDchem:FOR "MSDchem"
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:30751

[Term]
id: CHEBI:24190
name: gamma-glutamyl group
synonym: "isoglutamyl group" EXACT [ChEBI:]
synonym: "gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "glutam-5-yl" EXACT [IUPAC:]
synonym: "4-amino-4-carboxybutanoyl" EXACT [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:18237

[Term]
id: CHEBI:32474
name: L-gamma-glutamyl group
synonym: "L-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-glutam-5-yl" EXACT [IUPAC:]
synonym: "5-L-glutamyl" EXACT [ChEBI:]
synonym: "(4S)-4-amino-4-carboxybutanoyl" EXACT [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24190
relationship: is_enantiomer_of CHEBI:32480
relationship: is_substituent_group_from CHEBI:16015

[Term]
id: CHEBI:49260
name: 4-(L-gamma-glutamylamino)butanoic acid
synonym: "Glugaba" EXACT [ChemIDplus:]
synonym: "gamma-L-Glu-gamma-abu" EXACT [ChemIDplus:]
synonym: "N(5)-(3-carboxypropyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(L-glutam-5-ylamino)butanoic acid" EXACT [ChEBI:]
synonym: "gamma-glutamyl-GABA" EXACT [ChEBI:]
synonym: "gamma Glutamyl GABA" EXACT [ChemIDplus:]
synonym: "Glutamylgaba" EXACT [ChemIDplus:]
synonym: "gamma-L-Glutamyl-gamma-aminobutyric acid" EXACT [ChemIDplus:]
synonym: "gamma-Glutamyl-GABA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKYPKZSGLSOGLL-BLHYSENYDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5105-96-4 "CAS Registry Number"
xref: KEGG COMPOUND:C15767 "KEGG COMPOUND"
xref: Beilstein:2418119 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16865
relationship: has_part CHEBI:32474


[Term]
id: CHEBI:32480
name: D-gamma-glutamyl group
synonym: "D-gamma-glutamyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R)-4-amino-4-carboxybutanoyl" EXACT [IUPAC:]
synonym: "D-glutam-5-yl" EXACT [IUPAC:]
synonym: "C5H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24190
relationship: is_enantiomer_of CHEBI:32474
relationship: is_substituent_group_from CHEBI:15966

[Term]
id: CHEBI:24303
name: glucuronosyl group
is_a: CHEBI:27207

[Term]
id: CHEBI:24307
name: D-glucuronoyl group
synonym: "glucuronoyl group" EXACT [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" EXACT [ChEBI:]
synonym: "glyceryl" EXACT [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:24394
alt_id: CHEBI:19631
synonym: "Gc" EXACT [CBN:]
synonym: "glycolyl" EXACT [ChEBI:]
synonym: "glycoloyl" EXACT [CBN:]
synonym: "hydroxyacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[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" EXACT [ChEBI:]
synonym: "groupe glycosyle" EXACT [IUPAC:]
is_a: CHEBI:27207

[Term]
id: CHEBI:24164
name: galactosyl group
is_a: CHEBI:24403

[Term]
id: CHEBI:22778
name: beta-D-galactosyl groups
is_a: CHEBI:24164

[Term]
id: CHEBI:16124
name: alpha-L-fucosyl-1,2-beta-D-galactosyl group
alt_id: CHEBI:10292
alt_id: CHEBI:22459
alt_id: CHEBI:12334
synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranosyl" EXACT [IUPAC:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Fucosyl-1,2-beta-D-galactosyl-R" EXACT [KEGG COMPOUND:]
synonym: "alpha-L-fucosyl-1,2-beta-D-galactosyl-R" EXACT [UniProt:]
synonym: "C12H21O9" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04467 "KEGG COMPOUND"
is_a: CHEBI:22778

[Term]
id: CHEBI:16361
name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl group
alt_id: CHEBI:22428
alt_id: CHEBI:12290
alt_id: CHEBI:10310
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" EXACT [IUPAC:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" EXACT [UniProt:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactosyl-R" EXACT [KEGG COMPOUND:]
synonym: "C17H28NO13" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04683 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "alpha-N-acetylneuraminyl-(2->8)-alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-R" EXACT [UniProt:]
synonym: "C28H45N2O21" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04887 "KEGG COMPOUND"
is_a: CHEBI:22778

[Term]
id: CHEBI:16289
name: beta-D-galactosyl group
alt_id: CHEBI:12372
alt_id: CHEBI:22777
alt_id: CHEBI:10414
synonym: "beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactosyl-R" EXACT [UniProt:]
synonym: "beta-D-galactosyl" EXACT [ChEBI:]
synonym: "beta-D-Galp" EXACT [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" EXACT [ChEBI:]
synonym: "3-O-alpha-D-galactosyl-D-galactosyl" EXACT [ChEBI:]
synonym: "alpha-D-galactopyranosyl-(1->3)-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
xref: CiteXplore:3290105 "PubMed citation"
is_a: CHEBI:24164
relationship: is_substituent_group_from CHEBI:53651
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:24281
name: glucosyl groups
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:12939
alt_id: CHEBI:20963
alt_id: CHEBI:4144
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-R" EXACT [UniProt:]
synonym: "D-Galactosyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosyl-R" EXACT [KEGG COMPOUND:]
synonym: "C18H31O15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04775 "KEGG COMPOUND"
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: glucosyl group
is_a: CHEBI:24281

[Term]
id: CHEBI:30684
name: alpha-glucosyl group
synonym: "alpha-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-glucosyl" EXACT [ChEBI:]
synonym: "C6H11O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24280

[Term]
id: CHEBI:30697
name: beta-glucosyl group
synonym: "beta-glucosyl" EXACT [ChEBI:]
synonym: "beta-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
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:4145
alt_id: CHEBI:12940
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-D-galactopyranosyl-beta-D-glucopyranosyl" EXACT [IUPAC:]
synonym: "D-Galactosyl-1,4-beta-D-glucosyl-R" EXACT [KEGG COMPOUND:]
synonym: "D-galactosyl-(1->4)-beta-D-glucosyl-R" EXACT [UniProt:]
synonym: "C12H21O10" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04247 "KEGG COMPOUND"
is_a: CHEBI:24281

[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" EXACT [ChEBI:]
synonym: "alpha-L-Fuc-(1->3)-D-GlcNAc-Asn residue" EXACT [ChEBI:]
synonym: "alpha1,3-fucosylated GlcNAc-Asn" EXACT [ChEBI:]
synonym: "C14H24NO9R" RELATED FORMULA [ChEBI:]
xref: CiteXplore:7693094 "PubMed citation"
xref: CiteXplore:1376112 "PubMed citation"
relationship: has_part CHEBI:24281
is_a: CHEBI:33710

[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
is_a: CHEBI:24160

[Term]
id: CHEBI:17850
name: alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-(alpha-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" EXACT [KEGG COMPOUND:]
synonym: "alpha-N-Acetylneuraminyl-2,3-beta-D-galactose-1,3-(alpha-N-acetylneuraminyl-2,6)-N-acetyl-D-galactosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-[N-acetyl-alpha-neuraminyl-(2->6)]-N-acetyl-D-galactosaminyl-R" EXACT [UniProt:]
synonym: "C36H58N3O26" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04926 "KEGG COMPOUND"
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
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-R" EXACT [KEGG COMPOUND:]
synonym: "alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,3-N-acetyl-alpha-D-galactosaminyl-R" EXACT [UniProt:]
synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04901 "KEGG COMPOUND"
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:12298
alt_id: CHEBI:22430
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" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-galactosaminyl-R" EXACT [UniProt:]
synonym: "C25H41N2O18" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04885 "KEGG COMPOUND"
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:12359
alt_id: CHEBI:10386
alt_id: CHEBI:22781
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" EXACT [UniProt:]
synonym: "beta-D-Galactosyl-1,3-(N-acetyl-beta-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04902 "KEGG COMPOUND"
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:12360
alt_id: CHEBI:10385
alt_id: CHEBI:22780
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" EXACT [UniProt:]
synonym: "beta-D-Galactosyl-1,3-(N-acetyl-D-glucosaminyl-1,6)-N-acetyl-D-galactosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04889 "KEGG COMPOUND"
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
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-alpha-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-alpha-D-galactopyranosyl" EXACT [JCBN:]
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" EXACT [UniProt:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04750 "KEGG COMPOUND"
is_a: CHEBI:21507

[Term]
id: CHEBI:22783
name: beta-D-galactosyl-1,3-N-acetyl-D-galactosaminyl group
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" EXACT [JCBN:]
synonym: "beta-D-Galactosyl-1,3-N-acetyl-D-galactosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04750 "KEGG COMPOUND"
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
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04930 "KEGG COMPOUND"
is_a: CHEBI:21507

[Term]
id: CHEBI:16250
name: N-acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl group
alt_id: CHEBI:7173
alt_id: CHEBI:12550
alt_id: CHEBI:21586
alt_id: CHEBI:12445
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-2-deoxy-D-galactopyranosyl" EXACT [IUPAC:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-N-acetyl-D-galactosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->3)-N-acetyl-D-galactosaminyl-R" EXACT [UniProt:]
synonym: "C16H27N2O10" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C01306 "KEGG COMPOUND"
is_a: CHEBI:21507

[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: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" EXACT [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,3)-N-acetyl-D-galactosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "C24H40N3O16" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04917 "KEGG COMPOUND"
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: 1,3-beta-D-galactosyl-(1,4-alpha-L-fucosyl)-N-acetyl-D-glucosaminyl group
synonym: "6-deoxy-alpha-L-galactopyranosyl-(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" EXACT [ChEBI:]
synonym: "C20H34NO14" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:18915
name: 3-O-beta-D-galactosyl-N-acetyl-D-glucosaminyl group
synonym: "beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranosyl" EXACT [IUPAC:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:18939
name: 1,4-beta-D-galactosyl-(1,3-alpha-L-fucosyl)-N-acetyl-D-glucosaminyl group
synonym: "1,4-beta-D-galactopyranosyl-(alpha-1,3-L-fucopyranosyl)-N-acetyl-D-glucosaminyl group" EXACT [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
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:10388
alt_id: CHEBI:12369
alt_id: CHEBI:18940
alt_id: CHEBI:22787
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" EXACT [IUPAC:]
synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Galactosyl-(1->4)-beta-N-acetyl-D-glucosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" EXACT [UniProt:]
synonym: "C14H24NO10" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C00694 "KEGG COMPOUND"
is_a: CHEBI:21524

[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:22376
alt_id: CHEBI:10237
synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" EXACT [UniProt:]
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" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-Galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-N-acetylglucosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "C20H34NO15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04855 "KEGG COMPOUND"
is_a: CHEBI:21524

[Term]
id: CHEBI:22381
name: alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucopyranosyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-galactosyl-beta-1,3-D-galactosyl-beta-1,4-N-acetyl-D-glucosaminyl group" EXACT [ChEBI:]
synonym: "C20H34NO16" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21524

[Term]
id: CHEBI:22779
name: beta-D-galactosyl-(1,4)-N-acetyl-D-glucosaminyl group
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: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" EXACT [UniProt:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosaminyl-R" EXACT [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04890 "KEGG COMPOUND"
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:7180
alt_id: CHEBI:21593
alt_id: CHEBI:12551
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" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-beta-D-glucosaminyl-(1->6)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosaminyl-R" EXACT [UniProt:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04891 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H17NO5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O" EXACT SMILES [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 groups" EXACT [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" EXACT [ChEBI:]
synonym: "C21H37NO15" RELATED FORMULA [ChEBI:]
synonym: "C[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]1NC(C)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:55471

[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" EXACT [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" EXACT [ChEBI:]
synonym: "N-glycan from phytohemagglutinin" EXACT [ChEBI:]
synonym: "periodate-treated PHA N-glycan" EXACT [ChEBI:]
synonym: "C43H80N2O30" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CO)O[C@H](CO)O[C@@H]1[C@@H](NC(C)=O)C(C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H](CO)OC(CO)CO)[C@@H](O)[C@H](O[C@H](CO)OC(CO)CO)[C@@H]2O[C@@H](CO)OC(CO)CO)[C@H](O)[C@H]1NC(C)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:19285013 "PubMed citation"
relationship: has_role CHEBI:53000
is_a: CHEBI:24272

[Term]
id: CHEBI:59034
name: Fuc-(1->3)-Man-(1->3)-[Man-(1->6)]-[Xyl-(1->2)]-Man-(1->4)-GlcNAc-(1->4)-GlcNAc-yl group
def: "The heptasaccharide portion of the N-glycan phytohemaglutinin(PHA). In the diagram, the asterisk represents the point of attachment to an asparagine residue in the protein part of the originating glycoprotein." []
synonym: "PHA N-glycan" EXACT [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-glucopyranosyl group" EXACT [ChEBI:]
synonym: "untreated phytohemagglutinin N-glycan" EXACT [ChEBI:]
synonym: "untreated PHA N-glycan" EXACT [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-alpha-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fucp-(1->3)-Manp-(1->3)-[Manp-(1->6)]-[Xylp-(1->2)]-Manp-(1->4)-GlcpNAc-(1->4)-GlcNAc-yl group" EXACT [ChEBI:]
synonym: "C46H78N29O33" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(C)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" EXACT SMILES [ChEBI:]
xref: CiteXplore:19285013 "PubMed citation"
relationship: is_substituent_group_from CHEBI:53463
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" EXACT [ChEBI:]
synonym: "5'-inosinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N4O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24403

[Term]
id: CHEBI:25171
name: mannosyl groups
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" EXACT [ChEBI:]
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:7171
alt_id: CHEBI:21584
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)-beta-D-glucopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-beta-D-glucosaminyl-1,2-alpha-D-mannosyl-1,3-(R1)-beta-D-mannosyl-R2" EXACT [KEGG COMPOUND:]
synonym: "3-(2-[N-Acetyl-beta-D-glucosaminyl]-alpha-D-mannosyl)-beta-D-mannosyl-R" EXACT [KEGG COMPOUND:]
synonym: "C20H34NO15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04880 "KEGG COMPOUND"
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
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" EXACT [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" EXACT [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:]
synonym: "C34H57N2O26R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04937 "KEGG COMPOUND"
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)-beta-D-mannosyl group
alt_id: CHEBI:7178
alt_id: CHEBI:21591
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->2)-[2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->6)]-beta-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" EXACT [KEGG COMPOUND:]
synonym: "2,6-Bis(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" EXACT [KEGG COMPOUND:]
synonym: "C22H37N2O15" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04906 "KEGG COMPOUND"
is_a: CHEBI:25171

[Term]
id: CHEBI:32602
name: N-acetyl-beta-D-glucosaminyl-1,6-(N-acetyl-beta-D-glucosaminyl-1,2)-(N-acetyl-beta-D-glucosaminyl-1,4)-D-mannosyl group
alt_id: CHEBI:7179
alt_id: CHEBI:21592
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)]-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" EXACT [KEGG COMPOUND:]
synonym: "2,4,6-Tris(N-acetyl-beta-D-glucosaminyl)-alpha-D-mannosyl-R" EXACT [KEGG COMPOUND:]
synonym: "C30H50N3O20" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C04934 "KEGG COMPOUND"
is_a: CHEBI:25171

[Term]
id: CHEBI:32591
name: alpha-D-mannosyl-(1->3)-beta-D-mannosyl group
synonym: "3-O-alpha-D-mannopyranosyl-beta-D-mannopyranosyl" EXACT [IUPAC:]
synonym: "alpha-D-mannopyranosyl-(1->3)-beta-D-mannopyranosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-mannosyl-1,3-beta-D-mannosyl group" EXACT [ChEBI:]
synonym: "C12H21O10" 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" EXACT [IUPAC:]
synonym: "neuraminoyl" EXACT [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" EXACT [ChEBI:]
synonym: "C15H22N5O13P2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26566

[Term]
id: CHEBI:26565
name: ribosyl group
synonym: "ribosyl" EXACT [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" EXACT [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: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" EXACT [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-" EXACT [IUPAC:]
synonym: "Mon" EXACT [CBN:]
synonym: "octacosanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "montanoyl" EXACT [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" EXACT [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" EXACT [JCBN:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:28300

[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" EXACT [JCBN:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21847
relationship: is_substituent_group_from CHEBI:17061
relationship: is_enantiomer_of CHEBI:32669

[Term]
id: CHEBI:32669
name: N(5)-L-glutamino group
synonym: "N(5)-L-glutamino" EXACT [JCBN:]
synonym: "(4S)-4-amino-4-carboxybutanamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21847
relationship: is_substituent_group_from CHEBI:18050
relationship: is_enantiomer_of CHEBI:32676

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C9H13N3O7P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:27003
name: 5'-thymidylyl group
synonym: "5'-thymidylyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "thymidylyl group" EXACT [ChEBI:]
synonym: "C10H14N2O8P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25613

[Term]
id: CHEBI:27244
name: 5'-uridylyl group
synonym: "uridylyl group" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "2,4-dihydroxy-3,3-dimethylbutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:14737

[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-" EXACT [JCBN:]
synonym: "2-carboxybenzoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phthalyl" EXACT [JCBN:]
synonym: "C8H5O3" RELATED FORMULA [ChEBI:]
xref: CiteXplore:7400667 "PubMed citation"
is_a: CHEBI:27207

[Term]
id: CHEBI:26294
name: propionyl group
synonym: "propanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pp" EXACT [CBN:]
synonym: "CH3-CH2-CO-" EXACT [IUPAC:]
synonym: "propionyl" EXACT [CBN:]
synonym: "C3H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:30768

[Term]
id: CHEBI:45360
name: pyruvoyl group
synonym: "CH3-CO-CO-" EXACT [IUPAC:]
synonym: "2-oxopropanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PYRUVOYL GROUP" EXACT [MSDchem:]
synonym: "C3H3O2" RELATED FORMULA [ChEBI:]
xref: MSDchem:PVL "MSDchem"
relationship: is_substituent_group_from CHEBI:32816
relationship: has_functional_parent CHEBI:26294
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" EXACT [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" EXACT [ChEBI:]
synonym: "succinyl" RELATED [ChEBI:]
synonym: "succinyl group" RELATED [ChEBI:]
synonym: "C4H5O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:15741

[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: "anilide group" EXACT [ChEBI:]
synonym: "Anilide" EXACT [KEGG COMPOUND:]
synonym: "C7H6NO" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C01402 "KEGG COMPOUND"
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-" EXACT [ChEBI:]
synonym: "oxalo" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxycarbonyl" EXACT [IUPAC:]
synonym: "-CO-COOH" EXACT [ChEBI:]
synonym: "C2HO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:16995

[Term]
id: CHEBI:37953
name: 3-carboxyprop-2-enoyl group
synonym: "3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CO-CH=CH-COOH" EXACT [IUPAC:]
synonym: "C4H3O3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:22958
is_a: CHEBI:27207

[Term]
id: CHEBI:25122
name: (Z)-3-carboxyprop-2-enoyl group
synonym: "Mal-" EXACT [JCBN:]
synonym: "maleyl group" EXACT [ChEBI:]
synonym: "maleyl" EXACT [JCBN:]
synonym: "(2Z)-3-carboxyprop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3O3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18300
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:]
relationship: is_substituent_group_from CHEBI:18012
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:]
relationship: is_substituent_group_from CHEBI:48623
is_a: CHEBI:27207

[Term]
id: CHEBI:48459
name: N-(2,6-dichlorobenzoyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]alanine
alt_id: CHEBI:493332
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" EXACT [Patent:]
synonym: "C25H16Cl4N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAFPGIVZPJVMTQ-PINXXQJSCJ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
relationship: has_part CHEBI:48625
relationship: has_functional_parent CHEBI:16449

[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" EXACT [Patent:]
synonym: "C26H18Cl4N2O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSLRCHOAMMTVSR-OKPOJWAQCV" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
relationship: has_functional_parent CHEBI:48459
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" EXACT [Patent:]
synonym: "C25H18Cl2N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cc1ccc2nc(Oc3ccccc3)ccc2c1)NC(=O)c1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEKXMINYMSLPNZ-SCXYCHFOCE" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
relationship: has_functional_parent CHEBI:16449
relationship: has_part CHEBI:48625

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBHMOXILUPPCPF-SREBMQDQCT" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:48479

[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" EXACT [Patent:]
synonym: "C28H23Cl2NO5" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(OC)c1-c1ccc2cc(CC(NC(=O)c3c(Cl)cccc3Cl)C(O)=O)ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAMJWPBIAKZQIJ-PINXXQJSCA" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:25477
relationship: has_part CHEBI:48625
relationship: has_functional_parent CHEBI:16449

[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" EXACT [Patent:]
synonym: "C25H15Cl4NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIBLCKIMIXLBMP-VJSLDGLSCH" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
relationship: has_part CHEBI:48625
relationship: has_functional_parent CHEBI:28358

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVEINQKPLREIIP-NSJMMFDCCJ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
relationship: has_part CHEBI:48625
relationship: has_functional_parent CHEBI:16449

[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" EXACT [ChEBI:]
synonym: "C9H16NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207

[Term]
id: CHEBI:30702
name: beta-muramyl group
synonym: "beta-muramyl" EXACT [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" EXACT [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:]
relationship: is_substituent_group_from CHEBI:15714
is_a: CHEBI:27207

[Term]
id: CHEBI:50650
name: carboxyacetyl group
synonym: "malonyl" RELATED [ChEBI:]
synonym: "carboxyacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:30794

[Term]
id: CHEBI:17330
name: carboxyacetyl-[acyl-carrier protein]
alt_id: CHEBI:14566
alt_id: CHEBI:6662
synonym: "malonyl-[acyl-carrier protein]" EXACT [UniProt:]
synonym: "Malonyl-[acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "C3H3O3SR" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(=O)S[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01209 "KEGG COMPOUND"
is_a: CHEBI:16018
relationship: has_part CHEBI:50650

[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" EXACT [ChEBI:]
synonym: "C13H12NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27207
relationship: is_substituent_group_from CHEBI:51912
is_a: CHEBI:52675

[Term]
id: CHEBI:52738
name: aroyl group
def: "An undefined arene- or heteroarenecarbonyl group." []
is_a: CHEBI:27207

[Term]
id: CHEBI:52671
name: naphthoyl  group
def: "An undefined naphthalenecarbonyl group" []
synonym: "C11H7O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:25483
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
relationship: is_substituent_group_from CHEBI:36106

[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
relationship: is_substituent_group_from CHEBI:36466

[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" EXACT [ChEBI:]
synonym: "divalent carboacyl groups" EXACT [ChEBI:]
synonym: "divalent carboxylic acyl groups" EXACT [ChEBI:]
is_a: CHEBI:37838

[Term]
id: CHEBI:22663
name: aspartoyl group
synonym: "aspartoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminobutanedioyl" EXACT [IUPAC:]
synonym: "C4H5NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855
relationship: is_substituent_group_from CHEBI:22660

[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:]
relationship: is_substituent_group_from CHEBI:17053
is_a: CHEBI:22663
relationship: is_enantiomer_of CHEBI:32468

[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
relationship: is_enantiomer_of CHEBI:32464
relationship: is_substituent_group_from CHEBI:17364

[Term]
id: CHEBI:23315
name: citraconoyl group
synonym: "citraconoyl" EXACT [ChEBI:]
synonym: "citraconoyl group" EXACT [ChEBI:]
synonym: "(2Z)-2-methylbut-2-enedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylmaleyl" EXACT [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" EXACT [IUPAC:]
synonym: "C5H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23855
relationship: is_substituent_group_from CHEBI:18237

[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
relationship: is_enantiomer_of CHEBI:32475
relationship: is_substituent_group_from CHEBI:15966

[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
relationship: is_enantiomer_of CHEBI:32481
relationship: is_substituent_group_from CHEBI:16015

[Term]
id: CHEBI:25138
name: maloyl group
synonym: "2-hydroxybutanedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "maloyl" EXACT [ChEBI:]
synonym: "hydroxybutanedioyl" EXACT [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-" EXACT [JCBN:]
synonym: "phthaloyl" EXACT [JCBN:]
synonym: "benzene-1,2-dicarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pht<" EXACT [JCBN:]
synonym: "C8H4O2" RELATED FORMULA [ChEBI:]
xref: CiteXplore:7400667 "PubMed citation"
is_a: CHEBI:23855

[Term]
id: CHEBI:37952
name: succinyl group
synonym: "Suc<" EXACT [JCBN:]
synonym: "butanedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Suc-" EXACT [JCBN:]
synonym: "-CO-CH2-CH2-CO-" EXACT [IUPAC:]
synonym: "succinyl" RELATED [IUPAC:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15741
is_a: CHEBI:23855

[Term]
id: CHEBI:37954
name: butenedioyl group
synonym: "-CO-CH=CH-CO-" EXACT [IUPAC:]
synonym: "but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:22958
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" EXACT [IUPAC:]
synonym: "fumaroyl" EXACT [IUPAC:]
synonym: "C4H2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18012
is_a: CHEBI:37954

[Term]
id: CHEBI:25121
name: maleoyl group
synonym: "(2Z)-but-2-enedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mal<" EXACT [JCBN:]
synonym: "(Z)-but-2-enedioyl" EXACT [IUPAC:]
synonym: "-Mal-" EXACT [JCBN:]
synonym: "maleoyl" EXACT [IUPAC:]
synonym: "C4H2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18300
is_a: CHEBI:37954

[Term]
id: CHEBI:48082
name: hexanedioyl group
synonym: "adipoyl" EXACT [IUPAC:]
synonym: "hexanedioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CO-[CH2]4-CO-" EXACT [IUPAC:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30832
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-" EXACT [IUPAC:]
synonym: "C3H2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30794
is_a: CHEBI:23855

[Term]
id: CHEBI:46867
name: indolyl carboxylic acid
synonym: "indolyl carboxylic acids" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:46867

[Term]
id: CHEBI:24813
name: 3-(indol-3-yl)lactic acid
alt_id: CHEBI:620937
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" EXACT [ChemIDplus:]
synonym: "indole-3-lactic acid" EXACT [ChEBI:]
synonym: "C11H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-YHMJCDSICE" EXACT InChIKey [ChEBI:]
xref: Beilstein:86202 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02043 "KEGG COMPOUND"
xref: ChemIDplus:1821-52-9 "CAS Registry Number"
is_a: CHEBI:24810
relationship: has_functional_parent CHEBI:28358
relationship: is_conjugate_acid_of CHEBI:17282

[Term]
id: CHEBI:24803
name: indole-3-acetic acids
is_a: CHEBI:24810
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:20774
name: 7-(beta-D-glucosyloxy)indole-3-acetic acid
is_a: CHEBI:24803
is_a: CHEBI:24821
relationship: has_functional_parent CHEBI:15903

[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
alt_id: CHEBI:234915
def: "An indole-3-acetic acid that has formula C10H9NO2." []
synonym: "IES" EXACT [ChEBI:]
synonym: "(indol-3-yl)acetic acid" EXACT [UniProt:]
synonym: "IAA" EXACT [NIST Chemistry WebBook:]
synonym: "3-Indolylessigsaeure" EXACT [ChEBI:]
synonym: "heteroauxin" EXACT [NIST Chemistry WebBook:]
synonym: "1H-indol-3-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(indol-3-yl)ethanoic acid" EXACT [ChEBI:]
synonym: "Indoleacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Indole-3-acetic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEOVTRFCIGRIMH-XWKXFZRBCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-51-4 "CAS Registry Number"
xref: Gmelin:143197 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:87-51-4 "CAS Registry Number"
xref: Beilstein:143358 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00954 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-51-4 "CAS Registry Number"
is_a: CHEBI:25384
relationship: has_role CHEBI:37848
is_a: CHEBI:24803
relationship: has_role CHEBI:22676
relationship: is_conjugate_acid_of CHEBI:30854

[Term]
id: CHEBI:12755
name: indol-3-ylacetyl-CoA
def: "An acyl-CoA that has formula C31H43N8O17P3S." []
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-(1H-indol-3-ylacetyl)-coenzyme A" EXACT [ChEBI:]
synonym: "S-2-(indol-3-yl)acetyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXOGUAPLOCTRFO-KVKSMCBZDJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:16411
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
alt_id: CHEBI:100173
def: "An indole-3-acetic acid that has formula C19H16ClNO4." []
synonym: "Indomethacin" EXACT [KEGG COMPOUND:]
synonym: "Indometacin" EXACT [KEGG COMPOUND:]
synonym: "Indocin" EXACT [ChemIDplus:]
synonym: "1-(p-chlorobenzoyl)-5-methoxy-2-methylindole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "INDOMETHACIN" EXACT [MSDchem:]
synonym: "C19H16ClNO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGIGDMFJXJATDK-QWOVJGMICU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:53-86-1 "CAS Registry Number"
xref: ChemIDplus:53-86-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01926 "KEGG COMPOUND"
xref: Beilstein:497341 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:53-86-1 "CAS Registry Number"
xref: KEGG DRUG:D00141 "KEGG DRUG"
xref: Gmelin:1446006 "Gmelin Registry Number"
xref: MSDchem:IMN "MSDchem"
is_a: CHEBI:24803
relationship: has_role CHEBI:35475
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" EXACT [ChEBI:]
synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24803
is_a: CHEBI:52508

[Term]
id: CHEBI:20339
name: 4-chloroindole-3-acetic acid
alt_id: CHEBI:235374
def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." []
synonym: "4-chloroindolyl-3-acetic acid" EXACT [ChEBI:]
synonym: "4-chloroindole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "4-Cl-IAA" EXACT [ChemIDplus:]
synonym: "(4-chloro-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chloro-1H-indole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "C10H8ClNO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1c[nH]c2cccc(Cl)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNCFBCKZRJDRKZ-NDKGDYFDCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:170659 "Beilstein Registry Number"
xref: ChemIDplus:2519-61-1 "CAS Registry Number"
relationship: has_role CHEBI:22676
is_a: CHEBI:37843
relationship: has_role CHEBI:37848

[Term]
id: CHEBI:37842
name: 5-chloroindole-3-acetic acid
alt_id: CHEBI:235425
def: "A chloroindole-3-acetic acid that has formula C10H8ClNO2." []
synonym: "5-Cl-IAA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEIRLSDFVXNFGG-NDKGDYFDCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:169652 "Beilstein Registry Number"
xref: ChemIDplus:1912-45-4 "CAS Registry Number"
is_a: CHEBI:37843

[Term]
id: CHEBI:37844
name: 7-chloroindole-3-acetic acid
alt_id: CHEBI:235410
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFOAZUXPPBRTBS-NDKGDYFDCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1912-41-0 "CAS Registry Number"
xref: Beilstein:155956 "Beilstein Registry Number"
is_a: CHEBI:37843

[Term]
id: CHEBI:27823
name: (5-hydroxyindol-3-yl)acetic acid
alt_id: CHEBI:492159
alt_id: CHEBI:20585
alt_id: CHEBI:2071
def: "An indole-3-acetic acid that has formula C10H9NO3." []
synonym: "5-Hydroxy-1H-indole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "(5-hydroxy-1H-indol-3-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxyindole-3-acetic acid" EXACT [ChemIDplus:]
synonym: "5-Hydroxyindol-3-ylacetic acid" EXACT [ChemIDplus:]
synonym: "5-Hydroxyindoleacetate" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1c[nH]c2ccc(O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUUGKQCEGZLZNO-NDKGDYFDCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:168797 "Beilstein Registry Number"
xref: ChemIDplus:54-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05635 "KEGG COMPOUND"
is_a: CHEBI:24803

[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:5914
alt_id: CHEBI:24806
alt_id: CHEBI:39986
def: "An indol-3-yl carboxylic acid that has formula C12H13NO2." []
synonym: "indole-3-butanoic acid" EXACT [ChemIDplus:]
synonym: "Indolebutyric acid" EXACT [KEGG COMPOUND:]
synonym: "4-(indol-3-yl)butyric acid" EXACT [ChemIDplus:]
synonym: "indole-3-butyric acid" EXACT [ChemIDplus:]
synonym: "3-indolyl-gamma-butyric acid" EXACT [ChemIDplus:]
synonym: "4-indol-3-ylbutyric acid" EXACT [ChemIDplus:]
synonym: "Seradix" EXACT [ChemIDplus:]
synonym: "IBA" RELATED [ChemIDplus:]
synonym: "4-(1H-indol-3-yl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indole-3-butanoic acid" EXACT [ChemIDplus:]
synonym: "3-INDOLEBUTYRIC ACID" EXACT [MSDchem:]
synonym: "C12H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTEDVYBZBROSJT-YHMJCDSICQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11284 "KEGG COMPOUND"
xref: Gmelin:143637 "Gmelin Registry Number"
xref: Beilstein:171120 "Beilstein Registry Number"
xref: KEGG COMPOUND:133-32-4 "CAS Registry Number"
xref: ChemIDplus:133-32-4 "CAS Registry Number"
xref: MSDchem:3IB "MSDchem"
relationship: has_role CHEBI:37848
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:24810
relationship: has_role CHEBI:22676

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMAKOBLIOCQGJP-WXRBYKJCCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1875411 "Gmelin Registry Number"
xref: ChemIDplus:771-50-6 "CAS Registry Number"
xref: Beilstein:129435 "Beilstein Registry Number"
is_a: CHEBI:24810

[Term]
id: CHEBI:29750
name: 3-(indol-3-yl)pyruvic acid
alt_id: CHEBI:5917
alt_id: CHEBI:24817
alt_id: CHEBI:620939
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" EXACT [KEGG COMPOUND:]
synonym: "indole-3-pyruvic acid" EXACT [ChEBI:]
synonym: "(indol-3-yl)pyruvic acid" EXACT [ChEBI:]
synonym: "C11H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSTKLPZEZYGQPY-YHMJCDSICL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:35656-49-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00331 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
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" EXACT [KEGG COMPOUND:]
synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(=O)C(O)=O)c1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSANSNPZLCXLRK-YAQRNVERCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:477498 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05644 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:24810

[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: "A 3-(indol-3-yl)-2-oxobutyric acid that has formula C12H11NO3." []
synonym: "(3S)-3-(1H-indol-3-yl)-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-beta-Methylindolepyruvate" EXACT [KEGG COMPOUND:]
synonym: "(S)-beta-methylindolepyruvic acid" EXACT [ChEBI:]
synonym: "C12H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](C(=O)C(O)=O)c1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSANSNPZLCXLRK-SFWFJMMGDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:477499 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03914 "KEGG COMPOUND"
is_a: CHEBI:28549


[Term]
id: CHEBI:27597
name: 3-(5-hydroxyindol-3-yl)pyruvic acid
alt_id: CHEBI:2073
alt_id: CHEBI:20587
is_a: CHEBI:24810
relationship: has_functional_parent CHEBI:32816

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBEYDEWBSPTABU-PKSOQXRJCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:437194 "Beilstein Registry Number"
is_a: CHEBI:24810
relationship: has_functional_parent CHEBI:32816
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:421640
name: \{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-indol-1-yl\}acetic acid
alt_id: CHEBI:40002
is_a: CHEBI:46867
is_a: CHEBI:37947
is_a: CHEBI:37143

[Term]
id: CHEBI:47891
name: steroid acid
synonym: "steroid acids" EXACT [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 cholanic acid that has formula C24H40O2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPKLZQLYODPWTM-ZLMVRLAQDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25312-65-6 "CAS Registry Number"
is_a: CHEBI:36278

[Term]
id: CHEBI:36238
name: 5beta-cholanic acid
alt_id: CHEBI:542212
alt_id: CHEBI:363631
def: "A cholanic acid that has formula C24H40O2." []
synonym: "(5beta)-cholan-24-oic acid" EXACT [ChemIDplus:]
synonym: "ursocholanic acid" EXACT [ChemIDplus:]
synonym: "5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholanoic acid" EXACT [ChemIDplus:]
synonym: "(5beta,17beta)-gamma-methylandrostane-17-butanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPKLZQLYODPWTM-IIQWYFCIDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214794 "Beilstein Registry Number"
xref: ChemIDplus:546-18-9 "CAS Registry Number"
xref: LIPID MAPS:LMST04010441 "LIPID MAPS instance"
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" EXACT [ChEBI:]
is_a: CHEBI:36248
relationship: has_functional_parent CHEBI:36238

[Term]
id: CHEBI:17639
name: 3-oxo-5beta-cholanic acid
alt_id: CHEBI:20151
alt_id: CHEBI:20152
alt_id: CHEBI:1623
alt_id: CHEBI:542158
alt_id: CHEBI:363954
def: "An oxo-5beta-cholanic acid that has formula C24H38O3." []
synonym: "3-ketolithocholic acid" EXACT [ChemIDplus:]
synonym: "3-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxocholan-24-oic acid" EXACT [ChemIDplus:]
synonym: "3-Oxo-5beta-cholanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIQFUORWRVZTHT-ZWLHYNOIDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3218542 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04010127 "LIPID MAPS instance"
xref: ChemIDplus:1553-56-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03070 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:11867
is_a: CHEBI:25753

[Term]
id: CHEBI:16390
name: 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid
alt_id: CHEBI:1688
alt_id: CHEBI:20209
alt_id: CHEBI:20210
def: "A 7-oxo steroid that has formula C24H38O5." []
synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxy-7-oxocholan-24-oic acid" EXACT [ChemIDplus:]
synonym: "3alpha,12alpha-dihydroxy-7-keto-5beta-cholanoic acid" EXACT [ChemIDplus:]
synonym: "3alpha,12alpha-diol-7-one-5beta-cholanoic acid" EXACT [ChemIDplus:]
synonym: "3alpha,12alpha-dihydroxy-7-oxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-ketodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "7-oxodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHCPKKNRWFXMAT-ZUISNTFDDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3224679 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04010184 "LIPID MAPS instance"
xref: ChemIDplus:911-40-0 "CAS Registry Number"
xref: KEGG COMPOUND:C04643 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:11893
is_a: CHEBI:47789
is_a: CHEBI:25753

[Term]
id: CHEBI:16312
name: 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid
alt_id: CHEBI:20227
alt_id: CHEBI:20228
alt_id: CHEBI:1703
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" EXACT [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha)-3,7-dihydroxy-12-oxocholan-24-oic acid" EXACT [ChemIDplus:]
synonym: "3alpha,7alpha-Dihydroxy-12-oxo-5beta-cholanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIHNUBCEFJLAGN-KBVUJKESDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2458-08-4 "CAS Registry Number"
xref: Beilstein:3224670 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04010176 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01292 "KEGG COMPOUND"
is_a: CHEBI:25753
relationship: is_conjugate_acid_of CHEBI:11901

[Term]
id: CHEBI:31459
name: 3,7,12-trioxo-5beta-cholanic acid
alt_id: CHEBI:615105
def: "An oxo-5beta-cholanic acid that has formula C24H34O5." []
synonym: "Decholin" EXACT [ChemIDplus:]
synonym: "3,7,12-trioxo-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7,12-triketocholanic acid" EXACT [ChemIDplus:]
synonym: "3,7,12-trioxocholanic acid" EXACT [ChemIDplus:]
synonym: "Dehydrocholic acid" EXACT [KEGG COMPOUND:]
synonym: "3,7,12-Triketo-5beta-cholanoic acid" EXACT [KEGG COMPOUND:]
synonym: "3,7,12-trioxo-5beta-cholanic acid" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHXPGWPVLFPUSM-MIVYEIAUDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3226734 "Beilstein Registry Number"
xref: KEGG DRUG:D01693 "KEGG DRUG"
xref: LIPID MAPS:LMST04010106 "LIPID MAPS instance"
xref: Gmelin:1109714 "Gmelin Registry Number"
xref: KEGG COMPOUND:C13154 "KEGG COMPOUND"
xref: ChemIDplus:81-23-2 "CAS Registry Number"
xref: KEGG COMPOUND:81-23-2 "CAS Registry Number"
is_a: CHEBI:25753

[Term]
id: CHEBI:24663
name: hydroxy-5beta-cholanic acid
synonym: "hydroxy-5beta-cholanic acids" EXACT [ChEBI:]
is_a: CHEBI:36248
relationship: has_functional_parent CHEBI:36238

[Term]
id: CHEBI:23775
name: dihydroxy-5beta-cholanic acid
synonym: "dihydroxy-5beta-cholanic acids" EXACT [ChEBI:]
synonym: "C24H40O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24663

[Term]
id: CHEBI:28834
name: deoxycholic acid
alt_id: CHEBI:542077
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" EXACT [ChemIDplus:]
synonym: "Desoxycholsaeure" EXACT [ChEBI:]
synonym: "3alpha,12alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5beta,12alpha)-3,12-dihydroxycholan-24-oic acid" EXACT [ChemIDplus:]
synonym: "7alpha-deoxycholic acid" EXACT [ChemIDplus:]
synonym: "Deoxycholic acid" EXACT [KEGG COMPOUND:]
synonym: "3alpha,12alpha-Dihydroxy-5beta-cholanic acid" EXACT [KEGG COMPOUND:]
synonym: "(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXGVEGMKQFWNSR-WHIRJYKVDZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04010040 "LIPID MAPS instance"
xref: ChemIDplus:3219882 "Beilstein Registry Number"
xref: Gmelin:670078 "Gmelin Registry Number"
xref: ChemIDplus:83-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:83-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04483 "KEGG COMPOUND"
xref: MSDchem:DXC "MSDchem"
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:542285
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" EXACT [ChemIDplus:]
synonym: "glycodesoxycholic acid" EXACT [ChemIDplus:]
synonym: "glycodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "deoxycholylglycine" EXACT [ChemIDplus:]
synonym: "Glycodeoxycholate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVULKSPCQVQLCU-UZSHMJPJDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:360-65-6 "CAS Registry Number"
xref: Beilstein:2954947 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05464 "KEGG COMPOUND"
is_a: CHEBI:36255
relationship: has_functional_parent CHEBI:28834

[Term]
id: CHEBI:9410
name: taurodeoxycholic acid
alt_id: CHEBI:542373
def: "A bile acid taurine conjugate that has formula C26H45NO6S." []
synonym: "Taurodeoxycholate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWDRATDZQPNJFN-ZPFSNIOFDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:516-50-7 "CAS Registry Number"
xref: Beilstein:3228310 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05463 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28834
is_a: CHEBI:23219
relationship: is_conjugate_acid_of CHEBI:36261

[Term]
id: CHEBI:50111
name: deoxycholoyl-CoA
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47-48,60-61,63,65H,46H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTGXPYMXYISPEB-FQTUTFTIDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15560 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:28834


[Term]
id: CHEBI:16755
name: chenodeoxycholic acid
alt_id: CHEBI:3588
alt_id: CHEBI:504691
alt_id: CHEBI:363221
alt_id: CHEBI:3593
alt_id: CHEBI:23094
def: "A dihydroxy-5beta-cholanic acid that has formula C24H40O4." []
synonym: "CDCA" EXACT [IUPHAR:]
synonym: "anthropodeoxycholic acid" EXACT [ChemIDplus:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gallodesoxycholic acid" EXACT [ChemIDplus:]
synonym: "anthropodesoxycholic acid" EXACT [ChemIDplus:]
synonym: "Chenix" EXACT [ChemIDplus:]
synonym: "7alpha-hydroxylithocholic acid" EXACT [ChemIDplus:]
synonym: "chenic acid" EXACT [ChemIDplus:]
synonym: "Chenodeoxycholic acid" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholanic acid" EXACT [KEGG COMPOUND:]
synonym: "Chenodiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-ONAQWCKTDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3219887 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04010032 "LIPID MAPS instance"
xref: KEGG COMPOUND:474-25-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02528 "KEGG COMPOUND"
xref: ChemIDplus:474-25-9 "CAS Registry Number"
xref: KEGG DRUG:D00163 "KEGG DRUG"
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:542340
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" EXACT [ChemIDplus:]
synonym: "GLYCOCHENODEOXYCHOLIC ACID" EXACT [MSDchem:]
synonym: "glycine chenodeoxycholate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHCZAUBVMUEKKP-WFTJTOAUDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:CHO "MSDchem"
xref: ChemIDplus:640-79-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05466 "KEGG COMPOUND"
xref: Beilstein:3226177 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16755
is_a: CHEBI:36255
relationship: is_conjugate_acid_of CHEBI:36252

[Term]
id: CHEBI:16525
name: taurochenodeoxycholic acid
alt_id: CHEBI:3590
alt_id: CHEBI:415942
alt_id: CHEBI:46136
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" EXACT [ChemIDplus:]
synonym: "taurochenodeoxycholate" RELATED [ChemIDplus:]
synonym: "Chenodeoxycholoyltaurine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHTRKEVKTKCXOH-UAISNXGADK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3228311 "Beilstein Registry Number"
xref: LIPID MAPS:LMST05040005 "LIPID MAPS instance"
xref: ChemIDplus:516-35-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05465 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16755
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 that has formula C45H74N7O19P3S." []
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47-48,60-61,63,65H,46H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIWDDMINEZBCTG-MYJRUCRNDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05337 "KEGG COMPOUND"
is_a: CHEBI:52135
relationship: has_functional_parent CHEBI:16755
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" EXACT [ChemIDplus:]
synonym: "ISO-URSODEOXYCHOLIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-SHGVISIFDX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04010035 "LIPID MAPS instance"
xref: ChemIDplus:78919-26-3 "CAS Registry Number"
xref: Beilstein:4710930 "Beilstein Registry Number"
xref: MSDchem:IU5 "MSDchem"
is_a: CHEBI:23775

[Term]
id: CHEBI:9907
name: ursodeoxycholic acid
alt_id: CHEBI:542013
alt_id: CHEBI:363254
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Actigall" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUDATBOHQWOJDD-QERVUZFQDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:128-13-2 "CAS Registry Number"
xref: KEGG COMPOUND:128-13-2 "CAS Registry Number"
xref: KEGG DRUG:D00734 "KEGG DRUG"
xref: ChemIDplus:3219888 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04010033 "LIPID MAPS instance"
xref: KEGG COMPOUND:C07880 "KEGG COMPOUND"
is_a: CHEBI:3098
is_a: CHEBI:23775

[Term]
id: CHEBI:27114
name: trihydroxy-5beta-cholanic acid
synonym: "trihydroxy-5beta-cholanic acids" EXACT [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:363226
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-JSXISBONDH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04010085 "LIPID MAPS instance"
xref: Beilstein:3222494 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04661 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:15755
is_a: CHEBI:27114

[Term]
id: CHEBI:16359
name: cholic acid
alt_id: CHEBI:474095
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" EXACT [NIST Chemistry WebBook:]
synonym: "Cholsaeure" EXACT [ChEBI:]
synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "CHOLIC ACID" EXACT [MSDchem:]
synonym: "(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHQCQFFYRZLCQQ-NQEZNTFZDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04010001 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:81-25-4 "CAS Registry Number"
xref: ChemIDplus:2822009 "Beilstein Registry Number"
xref: KEGG COMPOUND:81-25-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00695 "KEGG COMPOUND"
xref: MSDchem:CHD "MSDchem"
xref: ChemIDplus:81-25-4 "CAS Registry Number"
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:42804
alt_id: CHEBI:24378
alt_id: CHEBI:11894
alt_id: CHEBI:5464
alt_id: CHEBI:542313
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" EXACT [NIST Chemistry WebBook:]
synonym: "N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-choloylglycine" EXACT [ChemIDplus:]
synonym: "GLYCOCHOLIC ACID" EXACT [MSDchem:]
synonym: "Glycocholic acid" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oylglycine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFDAIACWWDREDC-LGRGVCHPDV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:475-31-0 "CAS Registry Number"
xref: LIPID MAPS:LMST05030001 "LIPID MAPS instance"
xref: Beilstein:2955826 "Beilstein Registry Number"
xref: MSDchem:GCH "MSDchem"
xref: KEGG COMPOUND:C01921 "KEGG COMPOUND"
xref: KEGG COMPOUND:475-31-0 "CAS Registry Number"
xref: ChemIDplus:475-31-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16359
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:474000
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" EXACT [ChemIDplus:]
synonym: "cholic acid taurine conjugate" EXACT [ChemIDplus:]
synonym: "N-choloyltaurine" EXACT [ChemIDplus:]
synonym: "Choloyl-taurine" EXACT [KEGG COMPOUND:]
synonym: "Taurocholate" EXACT [KEGG COMPOUND:]
synonym: "Taurocholic acid" EXACT [KEGG COMPOUND:]
synonym: "Cholyltaurine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBWWGRHZICKQGZ-APSRFRMSDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81-24-3 "CAS Registry Number"
xref: LIPID MAPS:LMST05040001 "LIPID MAPS instance"
xref: Beilstein:2956951 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02258 "KEGG COMPOUND"
xref: KEGG COMPOUND:C05122 "KEGG COMPOUND"
xref: KEGG COMPOUND:81-24-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16359
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:37644
alt_id: CHEBI:13988
def: "A steroidal acyl-CoA that has formula C45H74N7O20P3S." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47-48,61-62,64,66H,46H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKWNOTQHFKYUNU-COAORBPZDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01794 "KEGG COMPOUND"
is_a: CHEBI:52135
relationship: is_conjugate_acid_of CHEBI:57373
relationship: has_functional_parent CHEBI:16359

[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: "N-(3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine" EXACT [KEGG COMPOUND:]
synonym: "Taurohyocholate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSOLDPYUICCHJX-INQYPZTKDT" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C15516 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16359
is_a: CHEBI:36835
is_a: CHEBI:36850
is_a: CHEBI:36843
is_a: CHEBI:37793


[Term]
id: CHEBI:52023
name: hyodeoxycholic acid
alt_id: CHEBI:541984
def: "A 6alpha-hydroxy steroid that has formula C24H40O4." []
synonym: "7-Deoxyhyocholic acid" EXACT [ChemIDplus:]
synonym: "6alpha-Hydroxylithocholate" EXACT [SUBMITTER:]
synonym: "3alpha,6alpha-dihydroxy-5beta-cholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hyodesoxycholic acid" EXACT [ChemIDplus:]
synonym: "3alpha,6alpha-Dihydroxy-5beta-cholanic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-BYBBUTQIDM" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMST04010024 "LIPID MAPS instance"
xref: ChemIDplus:83-49-8 "CAS Registry Number"
xref: Beilstein:3218394 "Beilstein Registry Number"
xref: SUBMITTER:C15517 "KEGG COMPOUND"
is_a: CHEBI:36835
is_a: CHEBI:36850
relationship: has_functional_parent CHEBI:16359


[Term]
id: CHEBI:52030
name: murideoxycholic acid
alt_id: CHEBI:541982
def: "A 6beta-hydroxy steroid that has formula C24H40O4." []
synonym: "6beta-Hydroxylithocholate" EXACT [SUBMITTER:]
synonym: "3alpha,6beta-dihydroxycholan-24-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,6beta-Dihydroxy-5beta-cholanic acid" EXACT [SUBMITTER:]
synonym: "6beta-hydroxylithocholic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-YXBMVRJIDL" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMST04010025 "LIPID MAPS instance"
xref: SUBMITTER:C15515 "KEGG COMPOUND"
is_a: CHEBI:36835
is_a: CHEBI:36851
relationship: has_functional_parent CHEBI:16359


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,30,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLYPHOJMMLQNJQ-KRYNYKGSDV" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C15559 "KEGG COMPOUND"
is_a: CHEBI:52035
relationship: has_functional_parent CHEBI:16359


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGABKXLVXPYZII-ZPBCICKLDC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:18307294 "PubMed citation"
relationship: has_functional_parent CHEBI:16359
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,15u,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKZHNFLHDHLLRG-PONSOJIPDQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:3098
relationship: has_functional_parent CHEBI:16359

[Term]
id: CHEBI:36260
name: monohydroxy-5beta-cholanic acid
synonym: "monohydroxy-5beta-cholanic acids" EXACT [ChEBI:]
is_a: CHEBI:24663

[Term]
id: CHEBI:16325
name: lithocholic acid
alt_id: CHEBI:364008
alt_id: CHEBI:20238
alt_id: CHEBI:1711
alt_id: CHEBI:504688
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" EXACT [NIST Chemistry WebBook:]
synonym: "(3alpha,5beta)-3-hydroxycholan-24-oic acid" EXACT [ChemIDplus:]
synonym: "5beta-cholanic acid-3alpha-ol" EXACT [NIST Chemistry WebBook:]
synonym: "3alpha-hydroxy-5beta-cholanic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3alpha-Hydroxy-5beta-cholanic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMEROWZSTRWXGI-CBUUBHRLDU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04010003 "LIPID MAPS instance"
xref: ChemIDplus:3217757 "Beilstein Registry Number"
xref: ChemIDplus:434-13-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:434-13-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03990 "KEGG COMPOUND"
xref: KEGG COMPOUND:434-13-9 "CAS Registry Number"
is_a: CHEBI:3098
is_a: CHEBI:36260
relationship: is_conjugate_acid_of CHEBI:29744

[Term]
id: CHEBI:35421
name: lithocholic acid sulfate
alt_id: CHEBI:542207
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" EXACT [ChEBI:]
synonym: "lithocholic acid 3-sulfate" EXACT [ChEBI:]
synonym: "sulfolithocholic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXDXVEYHEODSPN-AOTAMQMSDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34669-57-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16325
is_a: CHEBI:16158

[Term]
id: CHEBI:37998
name: glycolithocholic acid
relationship: has_functional_parent CHEBI:16325
is_a: CHEBI:36255

[Term]
id: CHEBI:9347
name: sulfoglycolithocholate
relationship: has_functional_parent CHEBI:37998
is_a: CHEBI:16158

[Term]
id: CHEBI:36259
name: taurolithocholic acid
alt_id: CHEBI:542375
alt_id: CHEBI:9411
alt_id: CHEBI:26859
def: "A bile acid taurine conjugate that has formula C26H45NO5S." []
synonym: "Taurolithocholic acid" EXACT [KEGG COMPOUND:]
synonym: "lithocholyltaurine" EXACT [ChemIDplus:]
synonym: "Taurolithocholate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBYUNVOYXHFVKC-SYWVBFNBDI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05040003 "LIPID MAPS instance"
xref: Beilstein:3181237 "Beilstein Registry Number"
xref: ChemIDplus:516-90-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02592 "KEGG COMPOUND"
xref: KEGG COMPOUND:516-90-5 "CAS Registry Number"
is_a: CHEBI:23219
relationship: is_conjugate_acid_of CHEBI:17179
relationship: has_functional_parent CHEBI:16325

[Term]
id: CHEBI:17864
name: taurolithocholic acid sulfate
alt_id: CHEBI:1716
alt_id: CHEBI:542159
alt_id: CHEBI:15200
alt_id: CHEBI:9412
alt_id: CHEBI:26858
def: "A steroid sulfate that has formula C26H45NO8S2." []
synonym: "TLC-S" EXACT [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" EXACT [ChemIDplus:]
synonym: "Slct-3-sulfate" EXACT [ChemIDplus:]
synonym: "taurolithocholate sulfate" EXACT [UniProt:]
synonym: "3alpha-Sulfatolithocholyltaurine" EXACT [KEGG COMPOUND:]
synonym: "Taurolithocholate sulfate" EXACT [KEGG COMPOUND:]
synonym: "Taurolithocholic acid 3-sulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,29,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSNPMXROZIQAQD-MVMRMNIVDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15324-65-9 "CAS Registry Number"
xref: LIPID MAPS:LMST05020003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03642 "KEGG COMPOUND"
xref: KEGG COMPOUND:15324-65-9 "CAS Registry Number"
xref: Beilstein:9174999 "Beilstein Registry Number"
is_a: CHEBI:16158

relationship: has_functional_parent CHEBI:36259

[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" EXACT [ChEBI:]
synonym: "Bile acid" EXACT [KEGG COMPOUND:]
synonym: "Gallensaeuren" EXACT [ChEBI:]
synonym: "Bile salt" EXACT [KEGG COMPOUND:]
synonym: "Gallensaeure" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01558 "KEGG COMPOUND"
is_a: CHEBI:36078
is_a: CHEBI:24663
is_a: CHEBI:25384

[Term]
id: CHEBI:36239
name: 5alpha-cholanic acid
def: "A 5alpha-cholanic acid that has formula C24H40O2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPKLZQLYODPWTM-PMZHDMQUDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04010002 "LIPID MAPS instance"
xref: Beilstein:3214793 "Beilstein Registry Number"
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: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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXQRWCHLWOYTA-YGSOWOSADY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:8378
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXQRWCHLWOYTA-MHPDQALVDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:6750179 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "methyl 11beta,17alpha,21-trihydroxy-1,4-pregnadiene-3,20-dione-16-carboxylic acid" EXACT [ChemIDplus:]
synonym: "methyl 11beta,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "16alpha-methoxycarbonylprednisolone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNIXVWCOGOOOGH-UAHQIDPDBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111802-47-2 "CAS Registry Number"
xref: Beilstein:4213580 "Beilstein Registry Number"
is_a: CHEBI:47886
relationship: has_functional_parent CHEBI:47889

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNIXVWCOGOOOGH-ZIIXMLBZBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:10733581 "Beilstein Registry Number"
is_a: CHEBI:47887
relationship: has_functional_parent CHEBI:47888

[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 that has formula C29H48O3." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQFZKTIHSICSPG-ONWDSABADI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04840 "KEGG COMPOUND"
is_a: CHEBI:47891
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:35868


[Term]
id: CHEBI:49273
name: cholenoic acid
synonym: "cholenoic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBRXVOBWAQSXOY-IJAKBNBCDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3157672 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04010264 "LIPID MAPS instance"
is_a: CHEBI:49273

[Term]
id: CHEBI:49269
name: 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid
def: "A 3-oxo Delta(4)-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" EXACT [KEGG COMPOUND:]
synonym: "7alpha,12alpha-dihydroxy-3-oxochol-4-enoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZUMXQCSMJCDDC-VYNXQMNWDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3171824 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15568 "KEGG COMPOUND"
xref: LIPID MAPS:LMST04010241 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:49275
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:47909


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEVCCQBVZLDDJV-IJAKBNBCDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3162958 "Beilstein Registry Number"
is_a: CHEBI:49273

[Term]
id: CHEBI:49270
name: 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid
def: "A 3-oxo Delta(4)-steroid that has formula C24H34O4." []
synonym: "12alpha-Hydroxy-3-oxochola-4,6-dienoate" EXACT [KEGG COMPOUND:]
synonym: "12alpha-hydroxy-3-oxochola-4,6-dienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJVAMCYXFUWMLS-DJMPRWPVDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3224435 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15569 "KEGG COMPOUND"
xref: LIPID MAPS:LMST04010245 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:49277
is_a: CHEBI:47909
is_a: CHEBI:36846


[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" EXACT INN [ChemIDplus:]
synonym: "acide canrenoique" EXACT INN [ChemIDplus:]
synonym: "acidum canrenoicum" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBKZPPIHUVSDNM-LMSWTUBMDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4138-96-9 "CAS Registry Number"
xref: Beilstein:6234486 "Beilstein Registry Number"
is_a: CHEBI:47891
relationship: is_conjugate_acid_of CHEBI:50159

[Term]
id: CHEBI:48660
name: biphenylyl carboxylic acid
synonym: "biphenylyl carboxylic acids" EXACT [ChEBI:]
synonym: "biphenylyl carboxylic acid" EXACT [ChEBI:]
synonym: "biphenyl carboxylic acids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUKWJJUIYSFQHR-LBOYIXSDCU" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849762 "Patent"
is_a: CHEBI:48660
relationship: has_role CHEBI:48668

[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" EXACT [Patent:]
synonym: "C24H20F4O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(O)=O)c1cc(Oc2ccc(F)cc2)cc(c1)-c1ccc(cc1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAWUMBNUWGJBOH-PKRZOPRNCM" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849762 "Patent"
is_a: CHEBI:48660
relationship: has_role CHEBI:48668

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,9-10H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHKYNCPIXMNTRQ-ASSJIHEUCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12248 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C3H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NC(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/f/h5,7H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-OXNJHLCACJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05241 "KEGG COMPOUND"
is_a: CHEBI:49052
relationship: has_functional_parent CHEBI:17497

[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" EXACT [ChEBI:]
synonym: "(2R)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Ureidoglycolate" EXACT [KEGG COMPOUND:]
synonym: "(+)-Ureidoglycolate" EXACT [KEGG COMPOUND:]
synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m1/s1/f/h5,7H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-UJMVRLGPDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02766 "KEGG COMPOUND"
xref: KEGG COMPOUND:103192-53-6 "CAS Registry Number"
is_a: CHEBI:49050
relationship: is_enantiomer_of CHEBI:15412

[Term]
id: CHEBI:15412
name: (-)-ureidoglycolic acid
alt_id: CHEBI:18499
alt_id: CHEBI:121
alt_id: CHEBI:10783
alt_id: CHEBI:18804
alt_id: CHEBI:11076
def: "The (-)-enantiomer of ureidoglycolic acid." []
synonym: "(2S)-(carbamoylamino)(hydroxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Ureidoglycolate" EXACT [KEGG COMPOUND:]
synonym: "(S)-Ureidoglycolate" EXACT [KEGG COMPOUND:]
synonym: "(S)-ureidoglycolic acid" EXACT [UniProt:]
synonym: "C3H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1/f/h5,7H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWZYYCVIOKVTII-CMXFKOSRDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00603 "KEGG COMPOUND"
is_a: CHEBI:49050
relationship: is_enantiomer_of CHEBI:28785
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" EXACT [KEGG COMPOUND:]
synonym: "3-((aminocarbonyl)amino)-2-methylpropanoic acid" EXACT [ChemIDplus:]
synonym: "3-carbamoylamino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-ureidoisobutyric acid" EXACT [ChemIDplus:]
synonym: "beta-UBA" EXACT [ChemIDplus:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CNC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/f/h7-8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHENTZNALBMCQD-XYLBUJMFCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1768736 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05100 "KEGG COMPOUND"
xref: ChemIDplus:2905-86-4 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/f/h8-9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDXMIYHOSFNZKO-AOLJGDRCCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724335 "Beilstein Registry Number"
is_a: CHEBI:49052

[Term]
id: CHEBI:41469
name: N-carbamoyl-D-valine
alt_id: CHEBI:417976
def: "A N-carbamoylvaline that has formula C6H12N2O3." []
synonym: "3-METHYL-2-UREIDO-BUTYRIC ACID" EXACT [MSDchem:]
synonym: "N-carbamoyl-D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-[(aminocarbonyl)amino]-3-methylbutanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDXMIYHOSFNZKO-CEHXLPNSDE" EXACT InChIKey [ChEBI:]
xref: MSDchem:CDV "MSDchem"
xref: Beilstein:6844133 "Beilstein Registry Number"
is_a: CHEBI:49053
relationship: is_enantiomer_of CHEBI:49054

[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" EXACT [IUPAC:]
synonym: "C6H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](NC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDXMIYHOSFNZKO-IRJTTXJMDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4968963 "Beilstein Registry Number"
is_a: CHEBI:49053
relationship: is_enantiomer_of CHEBI:41469

[Term]
id: CHEBI:50861
name: treprostinil
def: "A carboxylic acid that has formula C23H34O5." []
synonym: "treprostinil" RELATED INN [ChEBI:]
synonym: "treprostinilo" EXACT 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" EXACT INN [ChEBI:]
synonym: "C23H34O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@H](CC[C@@H](O)CCCCC)[C@@]1([H])Cc3cccc(OCC(O)=O)c3C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAJMKGZZBBTTOY-POLCPUMMDX" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00374 "DrugBank"
xref: KEGG DRUG:D06213 "KEGG DRUG"
xref: ChemIDplus:81846-19-7 "CAS Registry Number"
relationship: has_role CHEBI:50427
relationship: has_role CHEBI:35620
is_a: CHEBI:25477
is_a: CHEBI:33575
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35554

[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: "7beta-(thiophen-2-ylacetamido)-3-acetoxymethyl-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CET" EXACT [ChEBI:]
synonym: "CEPHALOTHIN" EXACT [MSDchem:]
synonym: "cefalotinum" EXACT 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: "3-Acetoxymethyl-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Cefalothin" EXACT [DrugBank:]
synonym: "cefalotina" EXACT INN [ChEBI:]
synonym: "cefalotin" RELATED INN [ChEBI:]
synonym: "7-(2-Thienylacetamido)cephalosporanic acid" EXACT [ChemIDplus:]
synonym: "Cephalothin" EXACT [DrugBank:]
synonym: "7-(Thiophene-2-acetamido)cephalosporin" EXACT [ChemIDplus:]
synonym: "Cephalotin" EXACT [DrugBank:]
synonym: "cefalotine" EXACT 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIURVHNZVLADCM-OQJUERBUDY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6176550 "PubMed citation"
xref: CiteXplore:1701026 "PubMed citation"
xref: CiteXplore:1384868 "PubMed citation"
xref: CiteXplore:2083978 "PubMed citation"
xref: MSDchem:CLS "MSDchem"
xref: Patent:US3218318 "Patent"
xref: KEGG DRUG:D07635 "KEGG DRUG"
xref: CiteXplore:12833570 "PubMed citation"
xref: CiteXplore:12569987 "PubMed citation"
xref: DrugBank:DB00456 "DrugBank"
xref: ChemIDplus:153-61-7 "CAS Registry Number"
xref: Patent:FR1384197 "Patent"
xref: CiteXplore:10930630 "PubMed citation"
xref: KEGG COMPOUND:C07761 "KEGG COMPOUND"
xref: Beilstein:945586 "Beilstein Registry Number"
relationship: has_role CHEBI:22582
relationship: has_role CHEBI:36047
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" EXACT [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:27258
name: uroporphyrinogen
synonym: "uroporphyrinogens" EXACT [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: "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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45,47,49,51,53,55,57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTTNOSKSLATGQB-XTYOSKMZCG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1867-62-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05766 "KEGG COMPOUND"
xref: Beilstein:605191 "Beilstein Registry Number"
is_a: CHEBI:27258

[Term]
id: CHEBI:15437
name: uroporphyrinogen III
alt_id: CHEBI:9905
alt_id: CHEBI:27257
alt_id: CHEBI:15300
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" EXACT [JCBN:]
synonym: "uro'gen III" EXACT [ChEBI:]
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: "3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydro-21H,23H-porphine-2,7,12,18-tetrapropanoic acid" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45,47,49,51,53,55,57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUHWZXWWOFSFKF-XTYOSKMZCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1166130 "Gmelin Registry Number"
xref: Beilstein:605190 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01051 "KEGG COMPOUND"
xref: KEGG COMPOUND:1976-85-8 "CAS Registry Number"
xref: ChemIDplus:1976-85-8 "CAS Registry Number"
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: "6-Apa" EXACT [ChemIDplus:]
synonym: "(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT [IUPAC:]
synonym: "Phenacyl 6-aminopenicillinate" EXACT [ChemIDplus:]
synonym: "6-Aminopenicillamine acid" EXACT [ChemIDplus:]
synonym: "Penin" EXACT [ChemIDplus:]
synonym: "6-Aps" EXACT [ChemIDplus:]
synonym: "Penicin" EXACT [ChemIDplus:]
synonym: "Aminopenicillanic acid" EXACT [ChemIDplus:]
synonym: "6-amino-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-APA" EXACT [ChEBI:]
synonym: "6-Aminopenicillanic acid" EXACT [KEGG COMPOUND:]
synonym: "6-Aminopenicillanate" EXACT [KEGG COMPOUND:]
synonym: "C8H12N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGHVIOIJCVXTGV-VDWNZTOXDW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12569987 "PubMed citation"
xref: Beilstein:959078 "Beilstein Registry Number"
xref: Gmelin:1876702 "Gmelin Registry Number"
xref: CiteXplore:1701026 "PubMed citation"
xref: CiteXplore:1384868 "PubMed citation"
xref: ChemIDplus:551-16-6 "CAS Registry Number"
xref: Beilstein:15080 "Beilstein Registry Number"
xref: CiteXplore:6166603 "PubMed citation"
xref: CiteXplore:14687482 "PubMed citation"
xref: KEGG COMPOUND:551-16-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02954 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37806
is_a: CHEBI:25865

[Term]
id: CHEBI:17334
name: penicillin
alt_id: CHEBI:14742
alt_id: CHEBI:25869
alt_id: CHEBI:7961
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: "penicillins" EXACT IUPAC_NAME [IUPAC:]
synonym: "Penicillin" EXACT [KEGG COMPOUND:]
synonym: "C9H11N2O4SR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:12833570 "PubMed citation"
xref: CiteXplore:1502708 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
xref: CiteXplore:7798534 "PubMed citation"
xref: KEGG COMPOUND:C00395 "KEGG COMPOUND"
is_a: CHEBI:25865
relationship: has_functional_parent CHEBI:16705

[Term]
id: CHEBI:7809
name: oxacillin
alt_id: CHEBI:156432
def: "A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6." []
synonym: "5-methyl-3-phenyl-4-isoxazolyl-penicillin" EXACT [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" EXACT [IUPAC:]
synonym: "oxazocillin" EXACT [ChemIDplus:]
synonym: "(5-methyl-3-phenyl-4-isoxazolyl)penicillin" EXACT [ChemIDplus:]
synonym: "2,2-dimethyl-6beta-(5-methyl-3-phenyl-1,2-oxazole-4-carboxamido)penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxacillin" EXACT [KEGG COMPOUND:]
synonym: "6beta-(5-methyl-3-phenylisoxazol-4-yl)penicillanic acid" EXACT [ChEBI:]
synonym: "C19H19N3O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWYHMGVUTGAWSP-RYUVHSDCDI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D08307 "KEGG DRUG"
xref: KEGG COMPOUND:66-79-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07334 "KEGG COMPOUND"
xref: Beilstein:1093589 "Beilstein Registry Number"
xref: ChemIDplus:66-79-5 "CAS Registry Number"
xref: CiteXplore:8566082 "PubMed citation"
xref: DrugBank:DB00713 "DrugBank"
xref: Patent:US2996501 "Patent"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52132
relationship: has_role CHEBI:33282

[Term]
id: CHEBI:49566
name: cloxacillin
alt_id: CHEBI:49565
alt_id: CHEBI:176766
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" EXACT INN [ChemIDplus:]
synonym: "cloxacilina" EXACT INN [ChemIDplus:]
synonym: "cloxacillinum" EXACT INN [ChemIDplus:]
synonym: "CLOXACILLIN" EXACT [MSDchem:]
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" EXACT [IUPAC:]
synonym: "6-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)penicillanic acid" EXACT [ChemIDplus:]
synonym: "(3-(o-chlorophenyl)-5-methyl-4-isoxazolyl)penicillin" EXACT [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)c3c(C)onc3-c4ccccc4Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQOLIRLGBULYKD-ZEOGXVOZDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07733 "KEGG DRUG"
xref: DrugBank:DB01147 "DrugBank"
xref: CiteXplore:1701026 "PubMed citation"
xref: CiteXplore:8566082 "PubMed citation"
xref: Patent:US2996501 "Patent"
xref: MSDchem:CXN "MSDchem"
xref: ChemIDplus:61-72-3 "CAS Registry Number"
xref: Beilstein:1232834 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06923 "KEGG COMPOUND"
xref: KEGG COMPOUND:61-72-3 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:51350
relationship: has_role CHEBI:33282
is_a: CHEBI:17334
relationship: has_functional_parent CHEBI:7809

[Term]
id: CHEBI:18165
name: isopenicillin N
alt_id: CHEBI:14472
alt_id: CHEBI:6036
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" EXACT [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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-GMAJMRHMDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5311821 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05557 "KEGG COMPOUND"
xref: MSDchem:IP1 "MSDchem"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:58399

[Term]
id: CHEBI:28971
name: ampicillin
alt_id: CHEBI:22536
alt_id: CHEBI:40648
alt_id: CHEBI:2683
alt_id: CHEBI:405519
def: "A penicillin in which the substituent at position 6 of the penam ring is a 2-amino-2-phenylacetamido group." []
synonym: "D-(-)-ampicillin" EXACT [ChemIDplus:]
synonym: "AP" EXACT [ChEBI:]
synonym: "ampicilline" EXACT INN [ChemIDplus:]
synonym: "ABPC" EXACT [ChEBI:]
synonym: "ampicilina" EXACT INN [ChemIDplus:]
synonym: "6-(D-(2-amino-2-phenylacetamido))-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "D-(-)-6-(alpha-aminophenylacetamido)penicillanic acid" EXACT [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" EXACT [IUPAC:]
synonym: "ampicillin anhydrous" EXACT [DrugBank:]
synonym: "aminobenzylpenicillin" EXACT [DrugBank:]
synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ampicillinum" EXACT INN [ChemIDplus:]
synonym: "ampicillin" RELATED INN [ChemIDplus:]
synonym: "ampicillin acid" EXACT [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" EXACT [MSDchem:]
synonym: "Anhydrous ampicillin" EXACT [KEGG COMPOUND:]
synonym: "Ampicillin" EXACT [KEGG COMPOUND:]
synonym: "C16H19N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVKUERGKIZMTKX-KXDAXDHGDU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00204 "KEGG DRUG"
xref: Patent:US2985648 "Patent"
xref: Beilstein:4300240 "Beilstein Registry Number"
xref: CiteXplore:12833570 "PubMed citation"
xref: CiteXplore:6176550 "PubMed citation"
xref: Patent:GB902703 "Patent"
xref: Patent:US3157640 "Patent"
xref: CiteXplore:12569987 "PubMed citation"
xref: ChemIDplus:69-53-4 "CAS Registry Number"
xref: DrugBank:DB00415 "DrugBank"
xref: CiteXplore:10930630 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
xref: CiteXplore:2083978 "PubMed citation"
xref: MSDchem:AIC "MSDchem"
xref: KEGG COMPOUND:C06574 "KEGG COMPOUND"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:50658
is_a: CHEBI:27933

[Term]
id: CHEBI:31209
name: ampicillin trihydrate
alt_id: CHEBI:559014
alt_id: CHEBI:597309
alt_id: CHEBI:556056
def: "A hydrate that has formula C16H25N3O7S." []
synonym: "Penbritin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "aminobenzylpenicillin trihydrate" EXACT [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" EXACT [IUPAC:]
synonym: "Principen" EXACT 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" EXACT 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)c3ccccc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXDALBZNGVATNY-FQLIROBNDT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01251 "KEGG DRUG"
xref: Beilstein:5399534 "Beilstein Registry Number"
xref: DrugBank:DB00415 "DrugBank"
xref: ChemIDplus:7177-48-2 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:28971

[Term]
id: CHEBI:8255
name: pivampicillin
def: "A penicillanic acid ester that has formula C22H29N3O6S." []
synonym: "pivampicilina" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "pivaloyloxymethyl ampicillinate" EXACT [ChemIDplus:]
synonym: "pivampicillinum" EXACT INN [ChemIDplus:]
synonym: "ampicillin pivaloyloxymethyl ester" EXACT [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)c3ccccc3)C(=O)OCOC(=O)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEMIJUDPLILVNQ-KALOSGBXDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5406076 "Beilstein Registry Number"
xref: Patent:US3660575 "Patent"
xref: KEGG COMPOUND:33817-20-8 "CAS Registry Number"
xref: ChemIDplus:33817-20-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11750 "KEGG COMPOUND"
is_a: CHEBI:51212
relationship: has_functional_parent CHEBI:28971

[Term]
id: CHEBI:51770
name: sultamicillin
alt_id: CHEBI:551591
alt_id: CHEBI:619053
alt_id: CHEBI:559440
def: "A penicillanic acid ester that has formula C25H30N4O9S2." []
synonym: "sultamicilina" EXACT [ChemIDplus:]
synonym: "sultamicillin" RELATED INN [ChemIDplus:]
synonym: "sultamicillinum" EXACT [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" EXACT [IUPAC:]
synonym: "VD 1827" EXACT [ChemIDplus:]
synonym: "C25H30N4O9S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C(=O)OCOC(=O)[C@@H]3N4C(=O)[C@@H](NC(=O)[C@H](N)c5ccccc5)[C@@]4([H])SC3(C)C)C(C)(C)S2(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPYGFNJSCUDTBT-UGFIWMCODN" EXACT InChIKey [ChEBI:]
xref: Patent:DE3018590 "Patent"
xref: Patent:ZA8001885 "Patent"
xref: Patent:US4244951 "Patent"
xref: ChemIDplus:76497-13-7 "CAS Registry Number"
xref: Beilstein:8958037 "Beilstein Registry Number"
is_a: CHEBI:51212
relationship: has_functional_parent CHEBI:28971
relationship: has_functional_parent CHEBI:9321

[Term]
id: CHEBI:2968
name: bacampicillin
alt_id: CHEBI:553719
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" EXACT [IUPAC:]
synonym: "bacampicilina" EXACT INN [ChemIDplus:]
synonym: "bacampicillinum" EXACT [ChemIDplus:]
synonym: "bacampicilline" EXACT INN [ChemIDplus:]
synonym: "1'-ethoxycarbonyloxyethyl-(6-D-alpha-aminophenylacetamido)penicillanate" EXACT [ChemIDplus:]
synonym: "C21H27N3O7S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@H]2NC(=O)[C@H](N)c3ccccc3)C(=O)OC(C)OC(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFOLLRNADZZWEX-HHLAKLOUDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08122 "KEGG COMPOUND"
xref: KEGG COMPOUND:50972-17-3 "CAS Registry Number"
xref: Beilstein:5784318 "Beilstein Registry Number"
xref: CiteXplore:9131470 "PubMed citation"
xref: KEGG DRUG:D07487 "KEGG DRUG"
xref: ChemIDplus:50972-17-3 "CAS Registry Number"
xref: CiteXplore:464583 "PubMed citation"
xref: Patent:US3873521 "Patent"
xref: Patent:DE2144457 "Patent"
xref: Patent:US3939270 "Patent"
is_a: CHEBI:51212
relationship: has_functional_parent CHEBI:28971
relationship: has_role CHEBI:50266

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOROUYSPFADXSN-UTGGHAEADY" EXACT InChIKey [ChEBI:]
xref: Patent:DE228012 "Patent"
xref: Patent:US3860579 "Patent"
xref: Patent:US3951954 "Patent"
xref: KEGG COMPOUND:C11751 "KEGG COMPOUND"
xref: KEGG COMPOUND:47747-56-8 "CAS Registry Number"
xref: KEGG DRUG:D08557 "KEGG DRUG"
is_a: CHEBI:51212
relationship: has_functional_parent CHEBI:28971
relationship: has_functional_parent CHEBI:495639

[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" EXACT [ChEBI:]
synonym: "ampicilloyl" EXACT [ChEBI:]
synonym: "C17H23N3O4S" 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(C)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:7275823 "PubMed citation"
xref: CiteXplore:7503403 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:28971

[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" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "Dexacillin" EXACT [ChemIDplus:]
synonym: "epicilina" EXACT INN [ChemIDplus:]
synonym: "epicilline" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPBAFSBGYDKNRG-KXDAXDHGDP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1701026 "PubMed citation"
xref: Beilstein:1091831 "Beilstein Registry Number"
xref: ChemIDplus:26774-90-3 "CAS Registry Number"
is_a: CHEBI:17334
relationship: has_functional_parent CHEBI:28971

[Term]
id: CHEBI:51207
name: penicillin O
def: "Antibiotic isolated from Penicillium chrysogenum." []
synonym: "almecilina" EXACT 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" EXACT [IUPAC:]
synonym: "penicillin AT" EXACT [ChemIDplus:]
synonym: "almecilline" EXACT INN [ChemIDplus:]
synonym: "almecillinum" EXACT INN [ChemIDplus:]
synonym: "allylthiomethylpenicillin" EXACT [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" EXACT [IUPAC:]
synonym: "allylmercaptomethylpenicillinic acid" EXACT [ChemIDplus:]
synonym: "allylmercaptomethylpenicillin" EXACT [ChemIDplus:]
synonym: "almecillin" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QULKGELYPOJSLP-CPKKAOGADB" EXACT InChIKey [ChEBI:]
xref: Patent:US2623876 "Patent"
xref: ChemIDplus:87-09-2 "CAS Registry Number"
xref: Patent:US2528175 "Patent"
xref: Beilstein:44307 "Beilstein Registry Number"
is_a: CHEBI:17334

[Term]
id: CHEBI:51208
name: mecillinam
alt_id: CHEBI:112465
def: "A penicillin that has formula C15H23N3O3S." []
synonym: "mecilinamo" EXACT 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" EXACT [IUPAC:]
synonym: "mecillinamum" EXACT INN [ChemIDplus:]
synonym: "Coactin" EXACT BRAND_NAME [DrugBank:]
synonym: "amdinocillin" EXACT [ChemIDplus:]
synonym: "mecillinam" RELATED INN [ChemIDplus:]
synonym: "penicillin HX" EXACT [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])N3CCCCCC3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWWVAEOLVKTZFQ-FJCAYYLPDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1223657 "Beilstein Registry Number"
xref: Patent:DE2055531 "Patent"
xref: Patent:US3957764 "Patent"
xref: ChemIDplus:32887-01-7 "CAS Registry Number"
xref: DrugBank:DB01163 "DrugBank"
is_a: CHEBI:17334

[Term]
id: CHEBI:51210
name: pivmecillinam
def: "A penicillanic acid ester that has formula C21H33N3O5S." []
synonym: "pivmecilinamo" EXACT INN [ChemIDplus:]
synonym: "pivmecillinamum" EXACT 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" EXACT [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" EXACT [ChemIDplus:]
synonym: "amdinocillin, pivaloyloxymethyl ester" EXACT [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])N3CCCCCC3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPGNOVNWUSPMDP-HLLBOEOZBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32886-97-8 "CAS Registry Number"
xref: Patent:DE2055531 "Patent"
xref: Patent:US3957764 "Patent"
xref: Beilstein:9014155 "Beilstein Registry Number"
xref: DrugBank:DB01605 "DrugBank"
is_a: CHEBI:51212
relationship: has_functional_parent CHEBI:51208

[Term]
id: CHEBI:2676
name: amoxicillin
alt_id: CHEBI:473935
alt_id: CHEBI:243284
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" EXACT [ChemIDplus:]
synonym: "6-(p-hydroxy-alpha-aminophenylacetamido)penicillanic acid" EXACT [ChemIDplus:]
synonym: "amoxycillin" EXACT [ChemIDplus:]
synonym: "amoxicillin" RELATED INN [KEGG DRUG:]
synonym: "AMPC" EXACT BRAND_NAME [DrugBank:]
synonym: "Amopenixin" EXACT 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" EXACT [IUPAC:]
synonym: "p-hydroxyampicillin" EXACT [ChemIDplus:]
synonym: "AX" EXACT [ChEBI:]
synonym: "Amoxicillin" EXACT [KEGG COMPOUND:]
synonym: "amoxicilline" EXACT INN [ChemIDplus:]
synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amoxicillin anhydrous" EXACT [KEGG COMPOUND:]
synonym: "amoxicilina" EXACT INN [ChemIDplus:]
synonym: "Clamoxyl" RELATED BRAND_NAME [ChemIDplus:]
synonym: "amoxicillinum" EXACT INN [ChemIDplus:]
synonym: "Amolin" EXACT BRAND_NAME [DrugBank:]
synonym: "Moxal" EXACT BRAND_NAME [DrugBank:]
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=1/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/f/h18,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSQZJLSUYDQPKJ-VLWBPTPADT" EXACT InChIKey [ChEBI:]
xref: Patent:GB1241844 "Patent"
xref: Patent:GB978178 "Patent"
xref: CiteXplore:12833570 "PubMed citation"
xref: CiteXplore:11431418 "PubMed citation"
xref: ChemIDplus:26787-78-0 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: DrugBank:DB01060 "DrugBank"
xref: Patent:US3192198 "Patent"
xref: CiteXplore:10930630 "PubMed citation"
xref: Beilstein:4274654 "Beilstein Registry Number"
xref: CiteXplore:16033609 "PubMed citation"
xref: CiteXplore:11906332 "PubMed citation"
xref: CiteXplore:12850488 "PubMed citation"
xref: KEGG COMPOUND:C06827 "KEGG COMPOUND"
xref: CiteXplore:2083978 "PubMed citation"
xref: KEGG DRUG:D07452 "KEGG DRUG"
xref: Patent:DE1942693 "Patent"
xref: KEGG COMPOUND:26787-78-0 "CAS Registry Number"
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" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Trimox" EXACT 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" EXACT BRAND_NAME [ChemIDplus:]
synonym: "BRL 2333" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Polymox" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Moxaline" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Robamox" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Zimox" EXACT 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)c3ccc(O)cc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,23H;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQXQVCLAUDMCEF-TZNLBGPWDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61336-70-7 "CAS Registry Number"
xref: Beilstein:7507120 "Beilstein Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:2676

[Term]
id: CHEBI:53705
name: amoxicilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of amoxicillin." []
synonym: "AMO" EXACT [ChEBI:]
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: "AXO" EXACT [ChEBI:]
synonym: "amoxicilloyl" EXACT [ChEBI:]
synonym: "C17H23N3O5S" 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(C)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:2438963 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:2676

[Term]
id: CHEBI:53712
name: amoxicillanyl group
def: "The acyl group formed from amoxicillin." []
synonym: "amoxicillanyl" EXACT [ChEBI:]
synonym: "AXA" EXACT [ChEBI:]
synonym: "6beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
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:]
xref: CiteXplore:16033609 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:2676

[Term]
id: CHEBI:53713
name: ampicillanyl group
def: "The acyl group formed from ampicillin." []
synonym: "ampicillanyl" EXACT [ChEBI:]
synonym: "APA" EXACT [ChEBI:]
synonym: "6beta-[(2R)-2-amino-2-phenylacetamido]-2,2-dimethylpenam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
xref: CiteXplore:16033609 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:2676

[Term]
id: CHEBI:51691
name: apalcillin
def: "A penicillin that has formula C25H23N5O6S." []
synonym: "apalcillin" RELATED INN [ChEBI:]
synonym: "apalcilline" EXACT 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" EXACT [IUPAC:]
synonym: "apalcilina" EXACT [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" EXACT 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)c3cnc4cccnc4c3O)c5ccccc5)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,31,35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMQVYNAURODYCQ-HZPXGGNCDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6030446 "Beilstein Registry Number"
xref: ChemIDplus:63469-19-2 "CAS Registry Number"
xref: Beilstein:6494943 "Beilstein Registry Number"
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" EXACT [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" EXACT [IUPAC:]
synonym: "azidocilina" EXACT INN [ChemIDplus:]
synonym: "azidocilline" EXACT INN [ChemIDplus:]
synonym: "D-(-)-(alpha-azidobenzyl)penicillin" EXACT [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-])c3ccccc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODFHGIPNGIAMDK-UOLHXIAKDD" EXACT InChIKey [ChEBI:]
xref: Patent:GB940488 "Patent"
xref: ChemIDplus:17243-38-8 "CAS Registry Number"
xref: Patent:US3293242 "Patent"
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" EXACT [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:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N=[N+]=[N-])c1ccccc1)C(C)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:6153079 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:51758

[Term]
id: CHEBI:9587
name: ticarcillin
alt_id: CHEBI:478225
def: "A penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side group." []
synonym: "ticarcillin" RELATED INN [ChemIDplus:]
synonym: "ticarcilline" EXACT INN [ChemIDplus:]
synonym: "ticarcillinum" EXACT INN [ChemIDplus:]
synonym: "alpha-carboxy-3-thienylmethylpenicillin" EXACT [Patent:]
synonym: "6beta-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ticarcilina" EXACT 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" EXACT [IUPAC:]
synonym: "C15H16N2O6S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(C(O)=O)c3ccsc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHKOGUYZJXTSFX-MRFNKDAEDD" EXACT InChIKey [ChEBI:]
xref: Patent:BE646991 "Patent"
xref: KEGG COMPOUND:34787-01-4 "CAS Registry Number"
xref: DrugBank:DB01607 "DrugBank"
xref: Patent:US3282926 "Patent"
xref: CiteXplore:12569987 "PubMed citation"
xref: KEGG COMPOUND:C07139 "KEGG COMPOUND"
xref: CiteXplore:1384868 "PubMed citation"
xref: Beilstein:6009447 "Beilstein Registry Number"
xref: ChemIDplus:34787-01-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "ciclacilina" EXACT INN [ChemIDplus:]
synonym: "Ultracillin" EXACT BRAND_NAME [DrugBank:]
synonym: "Cyclacillin" EXACT [KEGG COMPOUND:]
synonym: "6-(1-aminocyclohexanecarboxamido)penicillanic acid" EXACT [ChemIDplus:]
synonym: "Cyclapen-W" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Calthor" EXACT BRAND_NAME [DrugBank:]
synonym: "Vastcillin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "ciclacilline" EXACT INN [ChemIDplus:]
synonym: "Wyvital" EXACT BRAND_NAME [DrugBank:]
synonym: "Bastcillin" EXACT BRAND_NAME [DrugBank:]
synonym: "Cyclapen" EXACT 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" EXACT [IUPAC:]
synonym: "6-(1-aminocyclohexylcarboxamido)penicillanic acid" EXACT [ChemIDplus:]
synonym: "ciclacillinum" EXACT INN [ChemIDplus:]
synonym: "ciclacillin" EXACT INN [KEGG DRUG:]
synonym: "Citosarin" EXACT BRAND_NAME [DrugBank:]
synonym: "Syngacillin" EXACT BRAND_NAME [DrugBank:]
synonym: "Vipicil" EXACT BRAND_NAME [DrugBank:]
synonym: "C15H23N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C3(N)CCCCC3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGBLNBBNRORJKI-LNONHFHSDY" EXACT InChIKey [ChEBI:]
xref: Patent:DE1800698 "Patent"
xref: Patent:US3194802 "Patent"
xref: ChemIDplus:3485-14-1 "CAS Registry Number"
xref: KEGG COMPOUND:C12766 "KEGG COMPOUND"
xref: Patent:US3478018 "Patent"
xref: Beilstein:849154 "Beilstein Registry Number"
xref: KEGG COMPOUND:3485-14-1 "CAS Registry Number"
xref: DrugBank:DB01000 "DrugBank"
xref: KEGG DRUG:D01334 "KEGG DRUG"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "temocillina" EXACT 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" EXACT [IUPAC:]
synonym: "temocillin" RELATED INN [ChemIDplus:]
synonym: "temocillinum" EXACT INN [ChemIDplus:]
synonym: "temocilline" EXACT 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)c3ccsc3)OC)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVCKFLJARNKCSS-NMKVOJSUDC" EXACT InChIKey [ChEBI:]
xref: Patent:DE2600866 "Patent"
xref: Beilstein:1094670 "Beilstein Registry Number"
xref: ChemIDplus:66148-78-5 "CAS Registry Number"
xref: KEGG DRUG:D06064 "KEGG DRUG"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52438

[Term]
id: CHEBI:2956
name: azlocillin
alt_id: CHEBI:530506
def: "A penicillin that has formula C20H23N5O6S." []
synonym: "azlocilina" EXACT 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" EXACT 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" EXACT [IUPAC:]
synonym: "azlocillin" RELATED INN [KEGG DRUG:]
synonym: "azlocilline" EXACT INN [ChemIDplus:]
synonym: "C20H23N5O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@]([H])(NC(=O)N3CCNC3=O)c4ccccc4)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-23,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTWOMNBEOCYFNV-OGYOHYOEDC" EXACT InChIKey [ChEBI:]
xref: Patent:FR2100682 "Patent"
xref: KEGG COMPOUND:37091-66-0 "CAS Registry Number"
xref: ChemIDplus:37091-66-0 "CAS Registry Number"
xref: Beilstein:5785146 "Beilstein Registry Number"
xref: KEGG DRUG:D02339 "KEGG DRUG"
xref: KEGG COMPOUND:C06839 "KEGG COMPOUND"
xref: Patent:US3933795 "Patent"
xref: DrugBank:DB01061 "DrugBank"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51863

[Term]
id: CHEBI:3393
name: carbenicillin
alt_id: CHEBI:318758
def: "A penicillin antibiotic having a 6beta-2-carboxy-2-phenylacetamido side chain." []
synonym: "carbenicilline" EXACT INN [DrugBank:]
synonym: "alpha-phenyl(carboxymethylpenicillin)" EXACT [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" EXACT [IUPAC:]
synonym: "carbenicilina" EXACT INN [DrugBank:]
synonym: "carboxybenzylpenicillin" EXACT [DrugBank:]
synonym: "CBPC" EXACT [ChEBI:]
synonym: "alpha-carboxybenzylpencillin" EXACT [ChemIDplus:]
synonym: "carbenicillinum" EXACT 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" EXACT [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)c3ccccc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPPNZSSZRUTDAP-HPILIYIMDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1230663 "Beilstein Registry Number"
xref: CiteXplore:6176550 "PubMed citation"
xref: ChemIDplus:4697-36-3 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: Patent:US3142673 "Patent"
xref: KEGG DRUG:D07614 "KEGG DRUG"
xref: KEGG COMPOUND:4697-36-3 "CAS Registry Number"
xref: DrugBank:DB00578 "DrugBank"
xref: KEGG COMPOUND:C06869 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "carbenicillin phenyl ester" EXACT [ChemIDplus:]
synonym: "6-(2-Phenoxycarbonyl-2-phenylacetamido)penicillansaeure" EXACT [ChemIDplus:]
synonym: "carfecilline" EXACT INN [ChemIDplus:]
synonym: "2,2-dimethyl-6beta-[(3-oxo-3-phenoxy-2-phenylpropanoyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carfecilina" EXACT INN [ChemIDplus:]
synonym: "carfecillinum" EXACT 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" EXACT [IUPAC:]
synonym: "C23H22N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZDASSHFKWDBBU-FKWFCNOHDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:27025-49-6 "CAS Registry Number"
xref: ChemIDplus:27025-49-6 "CAS Registry Number"
xref: Beilstein:5405930 "Beilstein Registry Number"
xref: ChemIDplus:1095507 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11752 "KEGG COMPOUND"
is_a: CHEBI:17334
relationship: has_functional_parent CHEBI:3393
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" EXACT [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:]
xref: CiteXplore:7503403 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:3393

[Term]
id: CHEBI:7447
name: nafcillin
alt_id: CHEBI:474064
def: "A penicillin that has formula C21H22N2O5S." []
synonym: "(2-ethoxy-1-naphthyl)penicillin" EXACT [ChemIDplus:]
synonym: "nafcillin" RELATED INN [ChemIDplus:]
synonym: "naphcillin" EXACT [ChemIDplus:]
synonym: "6-(2-ethoxy-1-naphthamido)penicillanic acid" EXACT [Patent:]
synonym: "nafcilline" EXACT 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" EXACT [IUPAC:]
synonym: "nafcillinum" EXACT INN [DrugBank:]
synonym: "6beta-(2-ethoxynaphthalene-1-carboxamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-ethoxy-1-naphthalenyl)penicillin" EXACT [ChemIDplus:]
synonym: "nafcilina" EXACT INN [DrugBank:]
synonym: "C21H22N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c3c(OCC)ccc4ccccc34)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPXLMGHLHQJAGZ-UQADEMIGDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5405727 "Beilstein Registry Number"
xref: Patent:GB880400 "Patent"
xref: Patent:US3157639 "Patent"
xref: KEGG COMPOUND:C07250 "KEGG COMPOUND"
xref: ChemIDplus:147-52-4 "CAS Registry Number"
xref: DrugBank:DB00607 "DrugBank"
xref: Patent:US3506645 "Patent"
xref: KEGG COMPOUND:147-52-4 "CAS Registry Number"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:51918

[Term]
id: CHEBI:52015
name: carindacillin
alt_id: CHEBI:554373
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" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "carindacilline" EXACT 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" EXACT [IUPAC:]
synonym: "carbenicillin indanyl" EXACT [ChemIDplus:]
synonym: "carindacillinum" EXACT INN [ChemIDplus:]
synonym: "indanyl carbenicillin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIRBAUWICKGBFE-CQMRHSGXDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35531-88-5 "CAS Registry Number"
xref: Beilstein:5406175 "Beilstein Registry Number"
xref: Patent:US3557090 "Patent"
xref: Patent:DE1959569 "Patent"
xref: Patent:US3574189 "Patent"
xref: KEGG DRUG:D07621 "KEGG DRUG"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52016

[Term]
id: CHEBI:4511
name: dicloxacillin
alt_id: CHEBI:177085
def: "A penicillin that has formula C19H17Cl2N3O5S." []
synonym: "dicloxacilina" EXACT INN [DrugBank:]
synonym: "dicloxacilline" EXACT 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" EXACT [IUPAC:]
synonym: "Dicloxacillin" EXACT [KEGG COMPOUND:]
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" EXACT INN [DrugBank:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFAGHNZHGGCZAX-COJWRSDQDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3116-76-5 "CAS Registry Number"
xref: KEGG DRUG:D02348 "KEGG DRUG"
xref: DrugBank:DB00485 "DrugBank"
xref: Beilstein:1233662 "Beilstein Registry Number"
xref: Patent:GB978299 "Patent"
xref: KEGG COMPOUND:C06950 "KEGG COMPOUND"
xref: Patent:US3239507 "Patent"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52017

[Term]
id: CHEBI:5098
name: flucloxacillin
alt_id: CHEBI:471745
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" EXACT [IUPAC:]
synonym: "flucloxacillin" RELATED INN [KEGG DRUG:]
synonym: "Floxacillin" EXACT [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" EXACT [DrugBank:]
synonym: "Floxapen" RELATED BRAND_NAME [DrugBank:]
synonym: "Flucloxacillin" EXACT [KEGG COMPOUND:]
synonym: "flucloxacillinum" EXACT INN [DrugBank:]
synonym: "3-(2-Chloro-6-fluorophenyl)-5-methyl-4-isoxazolylpenicillin" EXACT [ChemIDplus:]
synonym: "flucloxacilline" EXACT INN [DrugBank:]
synonym: "C19H17ClFN3O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIOFUWFRIANQPC-COJWRSDQDY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12569987 "PubMed citation"
xref: ChemIDplus:5250-39-5 "CAS Registry Number"
xref: KEGG COMPOUND:5250-39-5 "CAS Registry Number"
xref: Beilstein:4771988 "Beilstein Registry Number"
xref: DrugBank:DB00301 "DrugBank"
xref: KEGG COMPOUND:C11748 "KEGG COMPOUND"
xref: KEGG DRUG:D04196 "KEGG DRUG"
is_a: CHEBI:17334
relationship: is_conjugate_acid_of CHEBI:52037
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:59152
name: flucloxacilloyl group
def: "An acyl group formed from nucleophilic cleavage of the beta-lactam ring of flucloxacillin." []
synonym: "flucloxacilloyl" EXACT [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:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)c1c(C)onc1-c1c(F)cccc1Cl)C(C)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:5098

[Term]
id: CHEBI:5683
name: hetacillin
def: "A penicillin that has formula C19H23N3O4S." []
synonym: "hetacillin" RELATED INN [ChemIDplus:]
synonym: "hetacilline" EXACT INN [ChemIDplus:]
synonym: "hetacilina" EXACT 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" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "6beta-[(4R)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]penicillanic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXVUYOAEDJXBPY-YXNGFTHHDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3511-16-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11729 "KEGG COMPOUND"
xref: KEGG COMPOUND:3511-16-8 "CAS Registry Number"
xref: KEGG DRUG:D01074 "KEGG DRUG"
xref: DrugBank:DB00739 "DrugBank"
xref: Beilstein:5405483 "Beilstein Registry Number"
xref: Patent:US3198804 "Patent"
is_a: CHEBI:17334
relationship: has_role CHEBI:36047
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" EXACT [IUPAC:]
synonym: "6beta-[(2R)-2-(methylideneamino)-2-phenylacetamido]penicillanic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZECHKJQHUVANE-ABOXOVTGDB" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:6489-97-0 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: KEGG DRUG:D07234 "KEGG DRUG"
xref: Patent:GB1081093 "Patent"
xref: Patent:BE661232 "Patent"
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" EXACT 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" EXACT [IUPAC:]
synonym: "6beta-(2,6-dimethoxybenzamido)penicillanic acid" EXACT [ChEBI:]
synonym: "meticillinum" EXACT INN [ChemIDplus:]
synonym: "meticilline" EXACT INN [ChemIDplus:]
synonym: "meticilina" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJQXTJLFIWVMTO-GIVDZMQGDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07177 "KEGG COMPOUND"
xref: KEGG COMPOUND:61-32-5 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: DrugBank:DB01603 "DrugBank"
xref: Beilstein:966227 "Beilstein Registry Number"
xref: ChemIDplus:61-32-5 "CAS Registry Number"
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: "Mezlocillin" EXACT [KEGG COMPOUND:]
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" EXACT [IUPAC:]
synonym: "mezlocillinum" EXACT INN [ChemIDplus:]
synonym: "6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid" EXACT [ChEBI:]
synonym: "Mezlin" EXACT [KEGG COMPOUND:]
synonym: "mezlocilline" EXACT INN [ChemIDplus:]
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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPBATNHYBCGSSN-PMFPZNEVDZ" EXACT InChIKey [ChEBI:]
xref: Patent:DE2152967 "Patent"
xref: KEGG COMPOUND:C07221 "KEGG COMPOUND"
xref: KEGG COMPOUND:51481-65-3 "CAS Registry Number"
xref: ChemIDplus:51481-65-3 "CAS Registry Number"
xref: CiteXplore:1701026 "PubMed citation"
xref: Beilstein:6081499 "Beilstein Registry Number"
xref: DrugBank:DB00948 "DrugBank"
xref: KEGG DRUG:D05021 "KEGG DRUG"
xref: Patent:US3974142 "Patent"
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" EXACT INN [ChemIDplus:]
synonym: "Pheneticillin" EXACT [ChemIDplus:]
synonym: "6beta-(2-phenoxypropanamido)-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pheneticilline" EXACT INN [ChemIDplus:]
synonym: "Feneticilina" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NONJJLVGHLVQQM-CRWREQTNDX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1701026 "PubMed citation"
xref: ChemIDplus:147-55-7 "CAS Registry Number"
xref: Beilstein:1091754 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "PNO" EXACT [ChEBI:]
synonym: "C17H21N2O5S" RELATED FORMULA [ChEBI:]
xref: CiteXplore:2438963 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:52427

[Term]
id: CHEBI:8232
name: piperacillin
alt_id: CHEBI:475140
alt_id: CHEBI:472443
alt_id: CHEBI:505944
alt_id: CHEBI:133055
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVBHGBMCVLDMKU-CDRBOOGFDZ" EXACT InChIKey [ChEBI:]
xref: Patent:US4087424 "Patent"
xref: KEGG COMPOUND:C14034 "KEGG COMPOUND"
xref: KEGG DRUG:D08380 "KEGG DRUG"
xref: Beilstein:6081140 "Beilstein Registry Number"
xref: Patent:DE2519400 "Patent"
xref: CiteXplore:1701026 "PubMed citation"
xref: KEGG COMPOUND:61477-96-1 "CAS Registry Number"
xref: DrugBank:DB00319 "DrugBank"
xref: ChemIDplus:61477-96-1 "CAS Registry Number"
xref: ChEMBL:17158942 "PubMed citation"
xref: ChEMBL:17116662 "PubMed citation"
xref: ChEMBL:17851079 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "propicillinum" EXACT 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" EXACT [IUPAC:]
synonym: "propicilina" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOCWPKXKMNXINF-ULVWZQOSDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:551-27-9 "CAS Registry Number"
xref: Beilstein:1092883 "Beilstein Registry Number"
xref: Patent:GB877120 "Patent"
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" EXACT [IUPAC:]
synonym: "Sulbenicillin" EXACT [KEGG COMPOUND:]
synonym: "6beta-[phenyl(sulfo)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulbenicillinum" EXACT INN [ChemIDplus:]
synonym: "sulbenicilline" EXACT INN [ChemIDplus:]
synonym: "SBPC" EXACT [ChEBI:]
synonym: "sulbenicilina" EXACT INN [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JETQIUPBHQNHNZ-MNYCEITEDT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6176550 "PubMed citation"
xref: Beilstein:1186914 "Beilstein Registry Number"
xref: Patent:US3660379 "Patent"
xref: KEGG DRUG:D08534 "KEGG DRUG"
xref: KEGG COMPOUND:C11170 "KEGG COMPOUND"
xref: CiteXplore:1384868 "PubMed citation"
xref: KEGG COMPOUND:41744-40-5 "CAS Registry Number"
xref: Patent:DE1948943 "Patent"
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" EXACT [ChEBI:]
synonym: "sulbenicilloyl" EXACT [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:]
xref: CiteXplore:7275823 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:9322

[Term]
id: CHEBI:18208
name: benzylpenicillin
alt_id: CHEBI:7962
alt_id: CHEBI:14743
alt_id: CHEBI:25866
alt_id: CHEBI:45073
alt_id: CHEBI:101615
def: "A penicillin in which the substituent at position 6 of the penam ring is a phenylacetamido group." []
synonym: "bencilpenicilina" EXACT INN [ChemIDplus:]
synonym: "benzylpenicilline" EXACT 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" EXACT [ChEBI:]
synonym: "PG" EXACT [ChEBI:]
synonym: "benzylpenicillin" RELATED INN [KEGG DRUG:]
synonym: "benzylpenicillinic acid" EXACT [ChemIDplus:]
synonym: "benzylpenicillinum" EXACT INN [ChemIDplus:]
synonym: "6-(2-phenylacetamido)penicillanic acid" EXACT [ChemIDplus:]
synonym: "free penicillin II" EXACT [ChemIDplus:]
synonym: "Benzylpenicillin" EXACT [KEGG COMPOUND:]
synonym: "Penicillin G" EXACT [KEGG COMPOUND:]
synonym: "penicillin G" EXACT [UniProt:]
synonym: "PENICILLIN G" EXACT [MSDchem:]
synonym: "C16H18N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc3ccccc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGSARLDLIJGVTE-JGBPDRTNDF" EXACT InChIKey [ChEBI:]
xref: Patent:US3024169 "Patent"
xref: CiteXplore:1709917 "PubMed citation"
xref: CiteXplore:6161899 "PubMed citation"
xref: Beilstein:44740 "Beilstein Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: CiteXplore:12569987 "PubMed citation"
xref: DrugBank:DB01053 "DrugBank"
xref: CiteXplore:1384868 "PubMed citation"
xref: CiteXplore:10930630 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
xref: CiteXplore:11906332 "PubMed citation"
xref: CiteXplore:12850488 "PubMed citation"
xref: CiteXplore:2083978 "PubMed citation"
xref: Gmelin:781913 "Gmelin Registry Number"
xref: KEGG DRUG:D02336 "KEGG DRUG"
xref: CiteXplore:7602118 "PubMed citation"
xref: CiteXplore:7716788 "PubMed citation"
xref: KEGG COMPOUND:C05551 "KEGG COMPOUND"
xref: KEGG COMPOUND:61-33-6 "CAS Registry Number"
xref: ChemIDplus:61-33-6 "CAS Registry Number"
xref: MSDchem:PNN "MSDchem"
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:]
xref: CiteXplore:7450902 "PubMed citation"
xref: CiteXplore:14687482 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:18208

[Term]
id: CHEBI:53702
name: benzylpenicilloyl group
def: "An acyl 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" EXACT [ChEBI:]
synonym: "benzylpenicilloyl" EXACT [ChEBI:]
synonym: "C17H22N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(C)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:1709917 "PubMed citation"
xref: CiteXplore:6161899 "PubMed citation"
xref: CiteXplore:7275823 "PubMed citation"
xref: CiteXplore:7503403 "PubMed citation"
xref: CiteXplore:19562301 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
xref: CiteXplore:4067316 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:18208

[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: "cephalosporin N" EXACT [ChemIDplus:]
synonym: "6beta-[(5R)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [IUPAC:]
synonym: "adicillin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIFYHUACUWQUKT-YEGUVDKQDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:56934 "Beilstein Registry Number"
xref: ChemIDplus:525-94-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06564 "KEGG COMPOUND"
xref: KEGG COMPOUND:525-94-0 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:58408
is_a: CHEBI:17334

[Term]
id: CHEBI:27446
name: phenoxymethylpenicillin
alt_id: CHEBI:124806
alt_id: CHEBI:44947
alt_id: CHEBI:7966
alt_id: CHEBI:25868
def: "A penicillin compound having a 6beta-(phenoxyacetyl)amino side chain." []
synonym: "penicillin phenoxymethyl" EXACT [ChemIDplus:]
synonym: "Oracillin" EXACT [ChemIDplus:]
synonym: "PV" EXACT [ChEBI:]
synonym: "6-phenoxyacetamidopenicillanic acid" EXACT [ChemIDplus:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT [IUPAC:]
synonym: "Fenospen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "3,3-dimethyl-6beta-[(phenoxyacetyl)amino]penam-2alpha-carboxylic acid (PIN)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenoxymethylenepenicillinic acid" EXACT [ChemIDplus:]
synonym: "V-Cillin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "phenoxymethylpenicillin" RELATED INN [KEGG DRUG:]
synonym: "fenoximetilpenicilina" EXACT INN [ChemIDplus:]
synonym: "phenoxymethylpenicilline" EXACT INN [ChemIDplus:]
synonym: "phenoxymethylpenicillinum" EXACT INN [ChemIDplus:]
synonym: "phenoxomethylpenicillin" EXACT [ChEBI:]
synonym: "(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid" EXACT [MSDchem:]
synonym: "Penicillin V" EXACT [KEGG COMPOUND:]
synonym: "C16H18N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc3ccccc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPLBGHOLXOTWMN-JGBPDRTNDY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12569987 "PubMed citation"
xref: Beilstein:96259 "Beilstein Registry Number"
xref: KEGG DRUG:D05411 "KEGG DRUG"
xref: CiteXplore:10930630 "PubMed citation"
xref: CiteXplore:8566082 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
xref: CiteXplore:14687482 "PubMed citation"
xref: MSDchem:PNV "MSDchem"
xref: KEGG COMPOUND:C08126 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-08-1 "CAS Registry Number"
xref: ChemIDplus:87-08-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "phenoxymethylpenicilloyl" EXACT [ChEBI:]
synonym: "phenoxomethylpenicilloyl" EXACT [ChEBI:]
synonym: "penicilloyl V" EXACT [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:]
synonym: "[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)COc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:19562301 "PubMed citation"
xref: CiteXplore:16033609 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:27446

[Term]
id: CHEBI:53706
name: phenoxymethylpenicillanyl group
def: "The acyl group formed from phenoxymethylpenicillin." []
synonym: "PVA" RELATED [ChEBI:]
synonym: "phenoxomethylpenicillanyl" EXACT [ChEBI:]
synonym: "phenoxymethylpenicillanyl" EXACT [ChEBI:]
synonym: "2,2-dimethyl-6beta-[(phenoxyacetyl)amino]penam-3alpha-carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H18N2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:16033609 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:27446

[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" EXACT [ChEBI:]
synonym: "C8H13N2O3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:16705

[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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDQGTDMBVJCTBN-NTYVVBJLDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1218301 "Beilstein Registry Number"
xref: CiteXplore:6166603 "PubMed citation"
is_a: CHEBI:25865
relationship: has_functional_parent CHEBI:16705
relationship: is_conjugate_acid_of CHEBI:59005

[Term]
id: CHEBI:30938
name: 6-aminopenicillanate
alt_id: CHEBI:20704
alt_id: CHEBI:12207
def: "A 6-aminopenicillanic acid 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: "6-aminopenicillanate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H11N2O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGHVIOIJCVXTGV-SOFJSQBXDE" EXACT InChIKey [ChEBI:]
xref: Gmelin:604420 "Gmelin Registry Number"
xref: ChEBI:C02954 "KEGG COMPOUND"
is_a: CHEBI:16705

[Term]
id: CHEBI:37806
name: penicillanic acid
alt_id: CHEBI:281054
def: "A penicillanic acid that has formula C8H11NO3S." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBKMMJSQKNKNEV-XUSGLBLMDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-53-6 "CAS Registry Number"
xref: Beilstein:4677775 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQQSPQRNCBFBSG-AZUHOPILDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4462 "Beilstein Registry Number"
xref: CiteXplore:7716788 "PubMed citation"
is_a: CHEBI:35622
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:37806

[Term]
id: CHEBI:51212
name: penicillanic acid ester
synonym: "penicillanic acid ester" EXACT [ChEBI:]
is_a: CHEBI:35992
relationship: has_functional_parent CHEBI:25865

[Term]
id: CHEBI:9321
name: sulbactam
alt_id: CHEBI:100194
def: "A penicillanic acid that has formula C8H11NO5S." []
synonym: "sulbactam" RELATED INN [ChemIDplus:]
synonym: "penicillanic acid sulfone" EXACT [ChEBI:]
synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide" EXACT [ChemIDplus:]
synonym: "(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4,4-dioxide" EXACT [IUPAC:]
synonym: "penicillanic acid 1,1-dioxide" EXACT [ChEBI:]
synonym: "2,2-dimethyl-1,1-dioxidopenam-3alpha-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulbactamum" EXACT INN [ChemIDplus:]
synonym: "C8H11NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKENQMMABCRJMK-XUSGLBLMDH" EXACT InChIKey [ChEBI:]
xref: Patent:BE867859 "Patent"
xref: KEGG COMPOUND:C07770 "KEGG COMPOUND"
xref: Patent:US4234579 "Patent"
xref: ChemIDplus:68373-14-8 "CAS Registry Number"
xref: Beilstein:4192832 "Beilstein Registry Number"
xref: KEGG COMPOUND:68373-14-8 "CAS Registry Number"
is_a: CHEBI:25865

[Term]
id: CHEBI:36685
name: chlorocarboxylic acid
def: "A carboxylic acid containing at least one chloro group." []
synonym: "chlorocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:36683
is_a: CHEBI:33575

[Term]
id: CHEBI:23134
name: chlorobenzoic acid
synonym: "chlorobenzoic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATCRIUVQKHMXSH-KZFATGLACT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50-84-0 "CAS Registry Number"
xref: Beilstein:1868192 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:50-84-0 "CAS Registry Number"
xref: Gmelin:562565 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06670 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-84-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30746
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:11439
alt_id: CHEBI:908
def: "An acyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,43-44,46,48H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBVYUVNTXZVQRL-ZVUIBEJZDP" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0189 "UM-BBD compID"
xref: KEGG COMPOUND:C06671 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:30748
relationship: is_conjugate_acid_of CHEBI:57329
is_a: CHEBI:17984

[Term]
id: CHEBI:47426
name: furosemide
alt_id: CHEBI:5198
alt_id: CHEBI:102046
alt_id: CHEBI:47425
def: "A chlorobenzoic acid that has formula C12H11ClN2O5S." []
synonym: "4-Chloro-N-(2-furylmethyl)-5-sulfamoylanthranilic acid" EXACT [ChemIDplus:]
synonym: "4-Chloro-N-furfuryl-5-sulfamoylanthranilic acid" EXACT [ChemIDplus:]
synonym: "2-Furfurylamino-4-chloro-5-sulfamoylbenzoic acid" EXACT [ChemIDplus:]
synonym: "4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lasix (TN)" EXACT [KEGG DRUG:]
synonym: "4-Chloro-5-sulfamoyl-N-furfuryl-anthranilic acid" EXACT [ChemIDplus:]
synonym: "Frusemide" EXACT [KEGG DRUG:]
synonym: "Furosemide" EXACT [KEGG DRUG:]
synonym: "C12H11ClN2O5S" RELATED FORMULA [KEGG DRUG:]
synonym: "NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZUFCTLCJUWOSV-CDZRGBSPCX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00331 "KEGG DRUG"
xref: ChemIDplus:54-31-9 "CAS Registry Number"
xref: KEGG DRUG:54-31-9 "CAS Registry Number"
relationship: has_role CHEBI:35498
is_a: CHEBI:35358
is_a: CHEBI:23134
is_a: CHEBI:24129

[Term]
id: CHEBI:48623
name: 2,6-dichlorobenzoic acid
alt_id: CHEBI:288108
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRUDNSFOFOQZDA-KZFATGLACC" EXACT InChIKey [ChEBI:]
xref: Beilstein:973858 "Beilstein Registry Number"
xref: ChemIDplus:50-30-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-30-6 "CAS Registry Number"
is_a: CHEBI:23134
relationship: has_functional_parent CHEBI:30746
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:125843
alt_id: CHEBI:49369
alt_id: CHEBI:1803
def: "A monochlorobenzoic acid that has formula C7H5ClO2." []
synonym: "4-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-chlorbenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-chlorobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-CHLORO-BENZOIC ACID" EXACT [MSDchem:]
synonym: "4-Chlorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRHGYUZYPHTUJZ-BGGKNDAXCA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:74-11-3 "CAS Registry Number"
xref: Beilstein:907196 "Beilstein Registry Number"
xref: ChemIDplus:74-11-3 "CAS Registry Number"
xref: Gmelin:3034 "Gmelin Registry Number"
xref: MSDchem:174 "MSDchem"
xref: KEGG COMPOUND:74-11-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02370 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30746
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: "The S-(4-chlorobenzoyl) derivative of coenzyme A." []
synonym: "Coenzyme A, S-(4-chlorobenzoate)" EXACT [ChemIDplus:]
synonym: "4-Chlorobenzoyl coenzyme A" EXACT [ChemIDplus:]
synonym: "4-Cba-coa" EXACT [ChemIDplus:]
synonym: "4-Chlorobenzoyl coa" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEPSOKCZMQPCBI-XTWKSDLPDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:117380-98-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06387 "KEGG COMPOUND"
xref: ChEBI:c0190 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:30747
relationship: is_conjugate_acid_of CHEBI:57354
is_a: CHEBI:23136

[Term]
id: CHEBI:49410
name: 3-chlorobenzoic acid
alt_id: CHEBI:125844
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" EXACT [NIST Chemistry WebBook:]
synonym: "C7H5ClO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LULAYUGMBFYYEX-BGGKNDAXCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:535-80-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:535-80-8 "CAS Registry Number"
xref: Beilstein:907218 "Beilstein Registry Number"
xref: Gmelin:3664 "Gmelin Registry Number"
is_a: CHEBI:51967
relationship: is_conjugate_acid_of CHEBI:19984
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:30793
name: 2-chlorobenzoic acid
alt_id: CHEBI:288569
alt_id: CHEBI:1043
alt_id: CHEBI:19506
def: "A monochlorobenzoic acid that has formula C7H5ClO2." []
synonym: "o-chlorobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-chlorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chlorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "o-Chlorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKCLCGXPQILATA-BGGKNDAXCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:165221 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:118-91-2 "CAS Registry Number"
xref: Beilstein:907340 "Beilstein Registry Number"
xref: ChemIDplus:118-91-2 "CAS Registry Number"
xref: KEGG COMPOUND:118-91-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02357 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:28303
is_a: CHEBI:51967

[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" EXACT [NIST Chemistry WebBook:]
synonym: "5-Chloro-2-hydroxybenzoic acid" EXACT [ChemIDplus:]
synonym: "5-chloro-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-5-chlorobenzoic acid" EXACT [ChemIDplus:]
synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(Cl)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKBASRXWGAGQDP-KZFATGLACL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:2046665 "Beilstein Registry Number"
xref: Gmelin:561203 "Gmelin Registry Number"
xref: ChemIDplus:321-14-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:321-14-2 "CAS Registry Number"
is_a: CHEBI:24676
is_a: CHEBI:23134
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:59131

[Term]
id: CHEBI:19982
name: 3-chloroacrylic acid
is_a: CHEBI:36685

[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:27053
alt_id: CHEBI:10711
is_a: CHEBI:19982

[Term]
id: CHEBI:38408
name: chloromuconic acid
is_a: CHEBI:36685
relationship: has_functional_parent CHEBI:38407

[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" EXACT [ChEBI:]
synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C(O)=O)=C(Cl)C([H])=C(Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-FLKJISBTCF" EXACT 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" EXACT [ChemIDplus:]
synonym: "2,4-Dichloro-cis,cis-muconate" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(Cl)/C=C(/Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-AZSNXXFXDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03918 "KEGG COMPOUND"
xref: Beilstein:2091815 "Beilstein Registry Number"
xref: ChemIDplus:22752-97-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16508
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" EXACT [ChemIDplus:]
synonym: "C6H4Cl2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C(Cl)\\C=C(/Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHXOPKKNGKBBKG-LJOCNMHQDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:72945-11-0 "CAS Registry Number"
is_a: CHEBI:38409
relationship: has_functional_parent CHEBI:27036

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-FLKJISBTCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725836 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\Cl)=C/C=C(/Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-MSLKSIRGDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07095 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16508
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HECLTTZJJYETPR-ZJOPQNLMDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725837 "Beilstein Registry Number"
is_a: CHEBI:38421
relationship: has_functional_parent CHEBI:27036

[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" EXACT [ChemIDplus:]
synonym: "C6H5ClO4" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:52050-02-9 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-PSPNOWEWCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20665-95-6 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(E,Z)-3-chloro-2,4-hexadienedioic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-TWYOSNKVDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22752-96-1 "CAS Registry Number"
xref: Beilstein:2082660 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03585 "KEGG COMPOUND"
xref: KEGG COMPOUND:22752-96-1 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:17589
is_a: CHEBI:38428
relationship: has_functional_parent CHEBI:16508

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-GAEDDSRPDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724080 "Beilstein Registry Number"
is_a: CHEBI:38428
relationship: has_functional_parent CHEBI:27671

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1+,4-3-/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-VAJIXYKRDV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:27036
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" EXACT [ChemIDplus:]
synonym: "(Z,Z)-3-chloro-2,4-hexadienedioic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/b2-1-,4-3-/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICMVYBXQDUXEEE-GHBJUCRQDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76799-83-2 "CAS Registry Number"
is_a: CHEBI:38428
relationship: has_functional_parent CHEBI:27671

[Term]
id: CHEBI:38434
name: 2-chloromuconic acid
def: "A monochloromuconic acid that has formula C6H5ClO4." []
synonym: "2-chloro-2,4-hexadienedioic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZNNVVBQWHRHHH-PSPNOWEWCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28823-37-2 "CAS Registry Number"
xref: Beilstein:1724075 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C=C(/Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/b3-1-,4-2+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZNNVVBQWHRHHH-LMSBKQNADC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724076 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03572 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16508
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4O4/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h(H,11,12)(H,13,14)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-KZZMUEETCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1798114 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C6H2Cl4O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(\\Cl)=C(Cl)/C(Cl)=C(/Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-ANENZKJTDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1713760 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16508
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPEJMVTXTHBTBS-IOXUNXBKDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2277422 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHDWVTPNJCBFTN-IYPPFPBKDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12833 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16508
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXFMMUDXRIMBHN-HCKMINDGCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2383632 "Beilstein Registry Number"
xref: ChemIDplus:23851-46-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:39414
is_a: CHEBI:36685

[Term]
id: CHEBI:39411
name: chloropropylate
def: "An organochlorine acaricide that has formula C17H16Cl2O3." []
synonym: "Isopropyl 4,4'-dichlorobenzilate" EXACT [ChemIDplus:]
synonym: "propan-2-yl bis(4-chlorophenyl)(hydroxy)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methylethyl 4-chloro-alpha-(4-chlorophenyl)-alpha-hydroxybenzeneacetate" EXACT [NIST Chemistry WebBook:]
synonym: "C17H16Cl2O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXGUBXVWZBFQGA-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5836-10-2 "CAS Registry Number"
xref: ChemIDplus:5836-10-2 "CAS Registry Number"
xref: ChemIDplus:2757308 "Beilstein Registry Number"
relationship: has_role CHEBI:39412
is_a: CHEBI:38657
relationship: has_functional_parent CHEBI:39413

[Term]
id: CHEBI:53429
name: poly(methacrylic acid)
def: "A polymer composed of repeating 2-methylpropanoic acid units." []
synonym: "poly(1-carboxy-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMAA" EXACT [SUBMITTER:]
synonym: "Methacrylic acid homopolymer" EXACT [ChemIDplus:]
synonym: "polymethacrylic acid" EXACT [SUBMITTER:]
synonym: "poly(methacrylic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:25087-26-7 "CAS Registry Number"
xref: ChemIDplus:25087-26-7 "CAS Registry Number"
xref: Beilstein:8390506 "Beilstein Registry Number"
xref: Beilstein:8391290 "Beilstein Registry Number"
is_a: CHEBI:51134
is_a: CHEBI:33575

[Term]
id: CHEBI:59213
name: cefpiramide
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,35,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWAUCHMQEXVFJR-LEOXTWCWDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
is_a: CHEBI:33575
relationship: is_conjugate_acid_of CHEBI:59214

[Term]
id: CHEBI:41089
name: mellitic acid
synonym: "OC(=O)c1c(C(O)=O)c(C(O)=O)c(C(O)=O)c(C(O)=O)c1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15,17,19,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDSWCNNOKPMOTP-SSYVXOCNCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33575
relationship: is_conjugate_acid_of CHEBI:59227

[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" EXACT [ChEBI:]
synonym: "Aminokarbonsaeure" EXACT [ChEBI:]
synonym: "Aminocarbonsaeure" EXACT [ChEBI:]
synonym: "Aminosaeure" EXACT [ChEBI:]
synonym: "an amino acid" EXACT [UniProt:]
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" EXACT [ChEBI:]
synonym: "amino-acid residues" EXACT [JCBN:]
synonym: "amino-acid residue" EXACT IUPAC_NAME [IUPAC:]
relationship: is_substituent_group_from CHEBI:33709
is_a: CHEBI:33247

[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" EXACT [ChEBI:]
synonym: "peptido" EXACT [ChEBI:]
synonym: "Peptid" EXACT [ChEBI:]
synonym: "Peptide" EXACT [KEGG COMPOUND:]
synonym: "peptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "peptide" EXACT [UniProt:]
xref: KEGG COMPOUND:C00012 "KEGG COMPOUND"
relationship: has_part CHEBI:33708
is_a: CHEBI:33243

[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:13463
alt_id: CHEBI:13460
alt_id: CHEBI:13481
alt_id: CHEBI:9831
alt_id: CHEBI:22124
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" EXACT [IUBMB:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diamino-heptanedioate" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimelate" EXACT [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)N3C=CC(=O)NC3=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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37-41,52,54,56,59,61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUHLBZKCGUXHGP-JDBFDVTADI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04877 "KEGG COMPOUND"
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: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-40,45,53,56,58H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLNOPSGEZLGFAH-GYUHYOSMDR" EXACT InChIKey [ChEBI:]
xref: ChEBI:C04700 "KEGG COMPOUND"
is_a: CHEBI:35257
relationship: has_functional_parent CHEBI:16970
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-40,45,53,56,58H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLNOPSGEZLGFAH-IUVVDHASDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04700 "KEGG COMPOUND"
is_a: CHEBI:28289
relationship: has_functional_parent CHEBI:46143

[Term]
id: CHEBI:16970
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid
alt_id: CHEBI:9832
alt_id: CHEBI:13482
alt_id: CHEBI:22125
alt_id: CHEBI:13461
def: "A UDP-glycopeptide that has formula C28H43N5O23P2." []
synonym: "UDP-Mur2Ac-L-Ala-D-Glu" EXACT [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-N-acetylmuramoyl-L-alanyl-D-glutamate" EXACT [KEGG COMPOUND:]
synonym: "UDP-MurNAc-L-Ala-D-Glu" EXACT [ChEBI:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-32,37,44,47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJZCATPXPWFLHF-MHLMTDJMDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00692 "KEGG COMPOUND"
xref: Beilstein:8250679 "Beilstein Registry Number"
is_a: CHEBI:35257
relationship: has_functional_parent CHEBI:16932


[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-32,37,44,47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJZCATPXPWFLHF-PMNMOOMJDJ" EXACT InChIKey [ChEBI:]
xref: MSDchem:UAG "MSDchem"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-40,45,53,56,58H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJBCXPZQHYEFSH-PAGIPCFWDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35257
relationship: has_functional_parent CHEBI:16970
relationship: is_conjugate_acid_of CHEBI:58755

[Term]
id: CHEBI:18199
name: UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:13462
alt_id: CHEBI:22126
alt_id: CHEBI:9833
is_a: CHEBI:35257

[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:22128
alt_id: CHEBI:13465
alt_id: CHEBI:9835
def: "A UDP-glycopeptide that has formula C40H65N9O26P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h42-48,53,63,66,68H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAXSYKNMKWGHOF-OUHMSTIIDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04846 "KEGG COMPOUND"
is_a: CHEBI:35257


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45-52,57,68,71,73H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOIHXKOMJNILFH-ZPUFCKJIDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04894 "KEGG COMPOUND"
is_a: CHEBI:35257


[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)" EXACT [ChEBI:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine" EXACT [UniProt:]
synonym: "UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-40,51,53,56,58H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXBLSQNZKMJACT-XMVRWUJUDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05892 "KEGG COMPOUND"
is_a: CHEBI:35257


[Term]
id: CHEBI:16574
name: UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:13480
alt_id: CHEBI:13501
alt_id: CHEBI:22136
alt_id: CHEBI:13494
alt_id: CHEBI:9841
def: "A UDP-glycopeptide that has formula C40H65N9O26P2." []
synonym: "UDPMurAc(oyl-L-Ala-D-gamma-Glu-L-Lys-D-Ala-D-Ala)" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h42-48,61,63,66,68H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFMVORMCVGOQKR-MUUVHKQYDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04702 "KEGG COMPOUND"
is_a: CHEBI:35257


[Term]
id: CHEBI:38579
name: peptide pheromone
synonym: "peptide pheromones" EXACT [ChEBI:]
relationship: has_role CHEBI:26013
is_a: CHEBI:16670

[Term]
id: CHEBI:46895
name: lipopeptide
def: "A compound consisting of a peptide with attached lipid." []
synonym: "LP" EXACT [ChEBI:]
synonym: "lipopeptides" EXACT [ChEBI:]
is_a: CHEBI:16670
is_a: CHEBI:18059

[Term]
id: CHEBI:46896
name: diacyl lipopeptide
synonym: "diacyl lipopeptides" EXACT [ChEBI:]
synonym: "diacyl lipopeptide" EXACT [ChEBI:]
synonym: "diacylated lipopeptides" EXACT [ChEBI:]
synonym: "diacylated lipopeptide" EXACT [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" EXACT [ChEBI:]
synonym: "Pam2CSK4" EXACT [ChEBI:]
synonym: "S-[2,3-bis(palmitoyloxy)propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-L-lysine" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h71-75,84H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJUIOEFZFQRWJG-URZMOCQLDI" EXACT 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:]
xref: KEGG COMPOUND:C03881 "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" EXACT [ChEBI:]
is_a: CHEBI:46895
relationship: has_role CHEBI:35718

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h53-57H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAUOJMHVEYMQQG-IGWFTHQUDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54651-05-7 "CAS Registry Number"
xref: Beilstein:5474543 "Beilstein Registry Number"
is_a: CHEBI:57248
relationship: has_role CHEBI:35441
relationship: has_role CHEBI:35718

[Term]
id: CHEBI:315019
name: cilofungin
alt_id: CHEBI:257499
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" EXACT INN [ChemIDplus:]
synonym: "cilofunginum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-54H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZKCEAHVFVZDJ-SDXDQAKNDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79404-91-4 "CAS Registry Number"
xref: Beilstein:7164873 "Beilstein Registry Number"
is_a: CHEBI:57248
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:35441

[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" EXACT [ChEBI:]
is_a: CHEBI:24533
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:22582
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)" EXACT [ChEBI:]
synonym: "polymyxin B" EXACT INN [KEGG DRUG:]
synonym: "C56H98N16O13" 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](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1/f/h62-72H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQVJHHACXVLGBL-SRURURTPDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8609638 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: CiteXplore:14212410 "PubMed citation"
xref: KEGG COMPOUND:C11612 "KEGG COMPOUND"
xref: ChemIDplus:4135-11-9 "CAS Registry Number"
xref: KEGG DRUG:D08401 "KEGG DRUG"
xref: CiteXplore:13058849 "PubMed citation"
xref: LIPID MAPS:LMPK14000008 "LIPID MAPS instance"
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:]
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](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C55H96N16O13/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1/f/h61-71H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGPYLFWAQBAXCZ-OBFBJAOUDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11612 "KEGG COMPOUND"
xref: KEGG COMPOUND:1404-26-8 "CAS Registry Number"
xref: KEGG DRUG:D08401 "KEGG DRUG"
xref: Beilstein:8185631 "Beilstein Registry Number"
xref: CiteXplore:13058849 "PubMed citation"
xref: LIPID MAPS:LMPK14000008 "LIPID MAPS instance"
is_a: CHEBI:59062

[Term]
id: CHEBI:59064
name: polymyxin E
def: "A polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus." []
synonym: "Colistin A" EXACT [ChemIDplus:]
synonym: "Colistin IV" EXACT [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" EXACT [ChemIDplus:]
synonym: "Polymixin E1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h59-69H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDJYMJULXQKGMM-ITVARZSNDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:8609559 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: CiteXplore:13058849 "PubMed citation"
xref: ChemIDplus:7722-44-3 "CAS Registry Number"
is_a: CHEBI:59062

[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:]
synonym: "NCC(=O)NC([*])C(=O)NC([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02038 "KEGG COMPOUND"
is_a: CHEBI:16670
relationship: is_tautomer_of CHEBI:57780

[Term]
id: CHEBI:18061
name: N(alpha)-acetylpeptide
alt_id: CHEBI:12676
alt_id: CHEBI:7463
synonym: "N(alpha)-acetylpeptide" EXACT [UniProt:]
synonym: "Nalpha-Acetylpeptide" EXACT [KEGG COMPOUND:]
synonym: "C6H8N2O4R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC([*])C(=O)NC([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03011 "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" EXACT [ChEBI:]
synonym: "peptide cyclique" EXACT [IUPAC:]
synonym: "Zyklopeptid" EXACT [ChEBI:]
synonym: "peptido ciclico" EXACT [IUPAC:]
synonym: "cyclic peptides" EXACT [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" EXACT [ChEBI:]
synonym: "peptido ciclico heterodetico" EXACT [IUPAC:]
synonym: "peptide cyclique heterodetique" EXACT [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" EXACT [ChemIDplus:]
synonym: "alpha-Amatoxin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-45,47-48H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIORWBWIBBPXCG-MKELGLIBDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1071138 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08438 "KEGG COMPOUND"
xref: KEGG COMPOUND:23109-05-9 "CAS Registry Number"
xref: ChemIDplus:23109-05-9 "CAS Registry Number"
is_a: CHEBI:24533
relationship: has_role CHEBI:25442
relationship: has_role CHEBI:37416

[Term]
id: CHEBI:7872
name: oxytocin
alt_id: CHEBI:492195
def: "A peptide hormone that has formula C43H66N12O12S2." []
synonym: "Ocytocin" EXACT [KEGG COMPOUND:]
synonym: "oxitocina" EXACT INN [ChemIDplus:]
synonym: "Syntocinon" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Endopituitrina" EXACT [ChemIDplus:]
synonym: "L-Cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-leucylglycinamide cyclic(1-6)-disulfide" EXACT [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" EXACT BRAND_NAME [DrugBank:]
synonym: "(1-Hemicystine)oxytocin" EXACT [ChemIDplus:]
synonym: "oxytocin" RELATED INN [ChemIDplus:]
synonym: "3-Isoleucine-8-leucine vasopressin" EXACT [ChemIDplus:]
synonym: "Orasthin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "oxytocinum" EXACT INN [ChemIDplus:]
synonym: "oxytocine" EXACT INN [ChemIDplus:]
synonym: "Piton S" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Oxytocin" EXACT [KEGG COMPOUND:]
synonym: "OT" EXACT [KEGG COMPOUND:]
synonym: "Syntocinon" EXACT BRAND_NAME [DrugBank:]
synonym: "OXT" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h48-54H,45-47H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNOPRXBHLZRZKH-ORQPBDEFDF" EXACT InChIKey [ChEBI:]
xref: Patent:US3076797 "Patent"
xref: KEGG DRUG:D00089 "KEGG DRUG"
xref: ChemIDplus:50-56-6 "CAS Registry Number"
xref: Patent:US2938891 "Patent"
xref: DrugBank:DB00107 "DrugBank"
xref: Beilstein:3586108 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00746 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h52-55H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCTHXSOUDPVWOM-CQAWDPOMDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:58814-86-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01776 "KEGG COMPOUND"
xref: ChemIDplus:58814-86-1 "CAS Registry Number"
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" EXACT [ChEBI:]
relationship: has_role CHEBI:27026
is_a: CHEBI:24533

[Term]
id: CHEBI:6925
name: microcystin-LR
def: "A microcystin that has formula C49H74N10O12." []
synonym: "cyanoginosin LR" EXACT [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]" EXACT [ChEBI:]
synonym: "Microcystis aeruginosa toxin" EXACT [ChemIDplus:]
synonym: "toxin-LR" EXACT [ChemIDplus:]
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]" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50,52-58,67,69H,51H2/b19-18+,27-24+,50-49?" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYZCGGRZINLQBL-FBABDYRVDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05371 "KEGG COMPOUND"
xref: ChemIDplus:4779759 "Beilstein Registry Number"
xref: ChemIDplus:101043-37-2 "CAS Registry Number"
xref: KEGG COMPOUND:101043-37-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h59-63H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHVAMHSQVVQIOT-OAMKHBEZDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:166663-25-8 "CAS Registry Number"
xref: KEGG DRUG:166663-25-8 "CAS Registry Number"
xref: DrugBank:DB00362 "DrugBank"
xref: Beilstein:7408417 "Beilstein Registry Number"
xref: DrugBank:166663-25-8 "CAS Registry Number"
xref: KEGG DRUG:D03211 "KEGG DRUG"
is_a: CHEBI:52898
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:22582
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" EXACT INN [ChemIDplus:]
synonym: "carbetocin" RELATED INN [ChemIDplus:]
synonym: "1-butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin" EXACT [ChemIDplus:]
synonym: "deamino-2-O-methyltyrosine-1-carbaoxytocin" EXACT [ChEBI:]
synonym: "carbetocino" EXACT INN [ChemIDplus:]
synonym: "1-butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49-55H,46-48H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSTRIRCPWQHTIA-DXMFCDMBDK" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07229 "KEGG DRUG"
xref: DrugBank:DB01282 "DrugBank"
xref: ChemIDplus:37025-55-1 "CAS Registry Number"
xref: KEGG DRUG:37025-55-1 "CAS Registry Number"
xref: Beilstein:9985308 "Beilstein Registry Number"
xref: Patent:DE2732175 "Patent"
is_a: CHEBI:24533
relationship: has_role CHEBI:36063

[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" EXACT [ChEBI:]
synonym: "peptide cyclique homodetique" EXACT [IUPAC:]
synonym: "peptido ciclico homodetico" EXACT [IUPAC:]
is_a: CHEBI:23449

[Term]
id: CHEBI:5530
name: gramicidin S
alt_id: CHEBI:465104
alt_id: CHEBI:472356
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)" EXACT [ChemIDplus:]
synonym: "Gramicin S 1" EXACT [ChemIDplus:]
synonym: "Gramicin S-A" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h63-70H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUAYMJGZBVDSGL-AXYZPTJPDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:113-73-5 "CAS Registry Number"
xref: ChemIDplus:113-73-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11218 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNYCTMYOHGBSBI-SWJGNPKQDK" EXACT 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" EXACT [ChemIDplus:]
synonym: "Phalloidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-40,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPKZJLCSROULON-KSPSBOEYDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08439 "KEGG COMPOUND"
xref: KEGG COMPOUND:17466-45-4 "CAS Registry Number"
xref: Beilstein:4347460 "Beilstein Registry Number"
xref: ChemIDplus:17466-45-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h61-67,69H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABOIXMVAWMJIMU-WPUWAUNADO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:8040
relationship: has_functional_parent CHEBI:52282

[Term]
id: CHEBI:4031
name: cyclosporin A
def: "A homodetic cyclic peptide that has formula C62H111N11O12." []
synonym: "Ciclosporin" EXACT [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" EXACT [ChEBI:]
synonym: "ciclosporina" EXACT INN [ChemIDplus:]
synonym: "Antibiotic S 7481F1" EXACT [ChemIDplus:]
synonym: "ciclosporin" EXACT 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)" EXACT [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" EXACT BRAND_NAME [DrugBank:]
synonym: "ciclosporinum" EXACT INN [ChemIDplus:]
synonym: "Cyclosporine" EXACT [ChemIDplus:]
synonym: "Neoral" EXACT BRAND_NAME [DrugBank:]
synonym: "Sandimmune" EXACT 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]" EXACT [JCBN:]
synonym: "Cyclosporine" EXACT [KEGG COMPOUND:]
synonym: "ciclosporine" EXACT 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)" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h63-66H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMATZTZNYRCHOR-MDVWSCMIDT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00184 "KEGG DRUG"
xref: DrugBank:DB00091 "DrugBank"
xref: KEGG COMPOUND:59865-13-3 "CAS Registry Number"
xref: Beilstein:3647785 "Beilstein Registry Number"
xref: ChemIDplus:59865-13-3 "CAS Registry Number"
xref: Patent:US4117118 "Patent"
xref: KEGG COMPOUND:C05086 "KEGG COMPOUND"
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:35842
relationship: has_role CHEBI:50177
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:23924
is_a: CHEBI:24613

[Term]
id: CHEBI:7726
name: octreotide
is_a: CHEBI:24613
relationship: has_role CHEBI:51060

[Term]
id: CHEBI:52550
name: theopalauamide
def: "A glycopeptide 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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h80-91H,78-79H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYWWBYFHNAICRK-VQQRJFBVDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:7955798 "Beilstein Registry Number"
is_a: CHEBI:24613
is_a: CHEBI:24396
relationship: has_role CHEBI:24127

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38-41,43-44,56H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUBDTFZQCYLLGC-KJZIESJJDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:604129 "Beilstein Registry Number"
xref: Beilstein:8607640 "Beilstein Registry Number"
xref: ChemIDplus:26645-35-2 "CAS Registry Number"
xref: Beilstein:3646204 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h71-76,78-79H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNRJPVFISZSJFM-ROFGBIIRDU" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:51123
relationship: has_functional_parent CHEBI:51107
relationship: has_functional_parent CHEBI:52732

[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" EXACT [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" EXACT [ChEBI:]
synonym: "cyclodepsipeptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclodepsipeptid" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:35213

[Term]
id: CHEBI:35212
name: apratoxin A
alt_id: CHEBI:608470
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXUJXPZXILTXDA-WUCPXUHADD" EXACT InChIKey [ChEBI:]
xref: Beilstein:9181215 "Beilstein Registry Number"
xref: ChemIDplus:350791-64-9 "CAS Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h46-47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSYPDXOLYNZQGO-WSBAJOGBDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:444885-29-4 "CAS Registry Number"
xref: Beilstein:9181280 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h46H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIRVOJCFIYCVDL-YSZAEFDTDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:9180960 "Beilstein Registry Number"
xref: ChemIDplus:444885-30-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Bacitracin" EXACT [KEGG COMPOUND:]
xref: ChemIDplus:1405-87-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01667 "KEGG COMPOUND"
xref: KEGG COMPOUND:1405-87-4 "CAS Registry Number"
is_a: CHEBI:35213
relationship: has_part CHEBI:35862
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)-" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h70-71,74-83,85,87H,68H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNJKVJAYSVAQLU-LAMFDFCTDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22601-59-8 "CAS Registry Number"
is_a: CHEBI:35213

[Term]
id: CHEBI:3000
name: beauvericin
alt_id: CHEBI:521150
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYSCAQFHASJXRS-FFCOJMSVBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5223711 "Beilstein Registry Number"
xref: KEGG COMPOUND:26048-05-5 "CAS Registry Number"
xref: ChemIDplus:26048-05-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11590 "KEGG COMPOUND"
is_a: CHEBI:35213
relationship: has_role CHEBI:25442

[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
alt_id: CHEBI:607714
alt_id: CHEBI:170140
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" EXACT [ChEBI:]
synonym: "vancomicina" EXACT INN [ChemIDplus:]
synonym: "vancomycine" EXACT 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" EXACT 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]" EXACT [JCBN:]
synonym: "Vancocin" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h72-77,94H,69H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYPYJXKWCTUITO-GOYUGWFFDN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00512 "DrugBank"
xref: Beilstein:3132 "Beilstein Registry Number"
xref: Patent:US3067099 "Patent"
xref: ChemIDplus:1404-90-6 "CAS Registry Number"
xref: KEGG DRUG:D00212 "KEGG DRUG"
xref: KEGG COMPOUND:C06689 "KEGG COMPOUND"
xref: KEGG COMPOUND:1404-90-6 "CAS Registry Number"
is_a: CHEBI:24395

[Term]
id: CHEBI:22907
name: bleomycin
alt_id: CHEBI:584977
def: "A glycopeptide antibiotic produced by the bacterium Streptomyces verticillus. The ter, 'bleomycin' refers to a family of structurally related compounds. When used as an anti-cancer agent, the chemotherapeutical forms are primarily bleomycin A(2) and B(2)." []
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:165316
alt_id: CHEBI:357107
alt_id: CHEBI:41102
def: "A bleomycin that has formula C55H84N17O21S3." []
synonym: "N(1)-[3-(dimethylsulfonio)propyl]bleomycinamide" EXACT [ChemIDplus:]
synonym: "Bleomycin" EXACT [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 A2" EXACT [ChEMBL:]
synonym: "Bleomycin" EXACT [ChEMBL:]
synonym: "BLEOMYCIN A2" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC55H84N17O21S3/h61-63,66,70-71H,57-60H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYVAGSVQBOHSSS-IIMGSDJHDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4379083 "Beilstein Registry Number"
xref: KEGG COMPOUND:11056-06-7 "CAS Registry Number"
xref: ChemIDplus:11116-31-7 "CAS Registry Number"
xref: Gmelin:1667354 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06854 "KEGG COMPOUND"
xref: MSDchem:BLM "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC66H77Cl2N9O24/h70-77,94H,69H2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYPYJXKWCTUITO-JIUMHQLRDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24395

[Term]
id: CHEBI:21595
name: N-acetyl-beta-D-glycosaminyl glycopeptide
def: "A glycopeptide having an N-acetyl-beta-D-glycosaminyl residue at the non-reducing end." []
synonym: "N-acetyl-beta-D-glycosaminyl glycopeptides" EXACT [ChEBI:]
xref: ChEBI:C04502 "KEGG COMPOUND"
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:21595

[Term]
id: CHEBI:16979
name: beta-D-galactosyl-1,4-N-acetyl-beta-D-glucosaminyl glycopeptide
alt_id: CHEBI:22790
alt_id: CHEBI:10391
alt_id: CHEBI:12365
is_a: CHEBI:21595

[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:21595

[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:21595

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-44,54,56,58H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPFMKPIBAIPLHT-AAOXQRJCDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:94102-64-4 "CAS Registry Number"
is_a: CHEBI:21595

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-47,59,61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOINUXSTSJWDMM-AANLUVMKDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:21595

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45-52,65,67,69H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UURVLNBFAKAOHX-KZJRUUKYDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:21595

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-32,37H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIJXCSUPSNFXNE-GRSAKRJKDX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17005302 "PubMed citation"
xref: Beilstein:5722258 "Beilstein Registry Number"
is_a: CHEBI:21595

[Term]
id: CHEBI:27194
name: undecaprenyldiphospho-N-acetylmuramoyl peptide
synonym: "undecaprenyldiphospho-N-acetylmuramoyl peptides" EXACT [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:27197
alt_id: CHEBI:9867
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-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
alt_id: CHEBI:27200
alt_id: CHEBI:9870
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
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:9872
alt_id: CHEBI:27202
is_a: CHEBI:27194

[Term]
id: CHEBI:27692
name: undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine
alt_id: CHEBI:13343
alt_id: CHEBI:9873
alt_id: CHEBI:27203
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:27204
alt_id: CHEBI:9874
alt_id: CHEBI:21616
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:28916
alt_id: CHEBI:27206
alt_id: CHEBI:7026
alt_id: CHEBI:13386
alt_id: CHEBI:13387
is_a: CHEBI:27194

[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" EXACT [ChEBI:]
synonym: "oligopeptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "oligopeptido" EXACT [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" EXACT [ChEBI:]
synonym: "Tetrapeptide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01960 "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" EXACT [ChemIDplus:]
synonym: "Suc-leu-leu-val-tyr-mca" EXACT [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" EXACT [IUPAC:]
synonym: "Suc-Leu-Leu-Val-Tyr-AMC" EXACT [SUBMITTER:]
synonym: "Succinyl-leucyl-leucyl-valyl-tyrosyl-methylcoumarinamide" EXACT [ChemIDplus:]
synonym: "Suc-LLVY-mca" EXACT [ChemIDplus:]
synonym: "N-Succinyl-leu-leu-val-tyr-7-amido-4-methylcoumarin" EXACT [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: "Suc-LLVY-AMC" EXACT [SUBMITTER:]
synonym: "S6510_sigma" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-45,48H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVFAEQZFLBGVRM-RTIJPVNSDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:6887904 "Beilstein Registry Number"
xref: ChemIDplus:94367-21-2 "CAS Registry Number"
is_a: CHEBI:48030
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:2624
name: amastatin
alt_id: CHEBI:140562
def: "A tetrapeptide that has formula C21H38N4O8." []
synonym: "Leu[1psi,CHOHCONH]ValValAsp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-26,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFAADIRHLBXJJS-MCADYVSUDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:69400-55-1 "CAS Registry Number"
xref: KEGG COMPOUND:67655-94-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01552 "KEGG COMPOUND"
is_a: CHEBI:48030
relationship: has_role CHEBI:37670

[Term]
id: CHEBI:48545
name: pentapeptide
def: "Any molecule that contains five amino-acid residues connected by peptide linkages." []
synonym: "pentapeptides" EXACT [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: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" EXACT [ChEBI:]
synonym: "C6H8N3O4R3" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00316 "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
alt_id: CHEBI:206170
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMYKJLXRRQTBOR-FFXFPXCZDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11306 "KEGG COMPOUND"
xref: KEGG COMPOUND:110044-82-1 "CAS Registry Number"
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" EXACT [SUBMITTER:]
synonym: "N-formyl-L-methionyl-L-leucyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyl-methionyl-leucyl-phenylalanine" EXACT [ChemIDplus:]
synonym: "fMetLeuPhe" EXACT [SUBMITTER:]
synonym: "fMLP" EXACT [SUBMITTER:]
synonym: "N-Formylmethionine leucyl-phenylalanine" EXACT [ChemIDplus:]
synonym: "F-Met-leu-phe" EXACT [ChemIDplus:]
synonym: "fMLF" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-24,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRQROPMIIGLWRP-NTXJAGSHDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59880-97-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11596 "KEGG COMPOUND"
xref: Beilstein:2315783 "Beilstein Registry Number"
xref: Beilstein:8023425 "Beilstein Registry Number"
xref: KEGG COMPOUND:59880-97-6 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-arsonophenylazo)-N-acetyl-L-tyrosylglycylglycine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-25,31,34-35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSIIZWITWCZNPT-KCBNBUTEDE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6161882 "PubMed citation"
xref: CiteXplore:77841 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-30,33-34,41-42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMTYLWSALBSUDE-JMBGQZFODZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6161882 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-24,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXDGNHKDBUFLCE-GAIOUDPFDL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:77841 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "N-acetyl-3-[(E)-(4-carboxyphenyl)diazenyl]-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-carboxyphenylazo)-N-acetyl-L-YGG" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-25,31,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLGJFVUWWWCPKB-STQDXPBJDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:77841 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "N-acetyl-L-tyrosylglycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propionylamino]-acetylamino}-acetic acid" EXACT [ChEMBL:]
synonym: "AcTyrGlyGly" EXACT [JCBN:]
synonym: "C15H19N3O6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPSLITXOPCRIRO-WCOAODGCDI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:77841 "PubMed citation"
xref: Beilstein:4563737 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H31N6O6/h25-27,32,34H/q+1/b29-28+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSXOJNHPYUBBIS-AVNJGDLYDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:77841 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15-16,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDKHLUDEBZXPQT-ARUVIYIVCH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:77841 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17-19,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVVDIABOQGQVCB-HZMJXIHCCZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:77841 "PubMed citation"
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:8584
alt_id: CHEBI:500344
alt_id: CHEBI:9585
def: "A peptide hormone that has formula C16H22N6O4." []
synonym: "Thyrotropic-releasing factor" EXACT [ChemIDplus:]
synonym: "Protirelin" EXACT [KEGG COMPOUND:]
synonym: "L-Pyroglutamyl-L-histidyl-L-prolineamide" EXACT [ChemIDplus:]
synonym: "5-oxo-L-prolyl-L-histidyl-L-prolinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thyrotropin-releasing factor" EXACT [ChemIDplus:]
synonym: "Thyrotropin releasing hormone" EXACT [KEGG COMPOUND:]
synonym: "Thyrotropic releasing hormone" EXACT [ChemIDplus:]
synonym: "TRH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-21H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNSAINXGIQZQOO-BIRUZPGADF" EXACT InChIKey [ChEBI:]
xref: Beilstein:903432 "Beilstein Registry Number"
xref: ChemIDplus:24305-27-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03958 "KEGG COMPOUND"
xref: KEGG COMPOUND:24305-27-9 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUPZYAHONNHULX-GCRRKAJUDD" EXACT 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)
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h73-78H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPXJXGNXKOVBJV-SCNHTXQRDS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:47922

[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" EXACT [ChEBI:]
synonym: "Dipeptide" EXACT [KEGG COMPOUND:]
synonym: "dipeptides" EXACT [ChEBI:]
synonym: "C4H6N2O3R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00107 "KEGG COMPOUND"
is_a: CHEBI:25676

[Term]
id: CHEBI:17201
name: glycylglycine
alt_id: CHEBI:24413
alt_id: CHEBI:5504
alt_id: CHEBI:14364
alt_id: CHEBI:185345
def: "A dipeptide that has formula C4H8N2O3." []
synonym: "Gly-Gly" EXACT [JCBN:]
synonym: "[(aminoacetyl)amino]acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "glycine dipeptide" EXACT [NIST Chemistry WebBook:]
synonym: "Gly2" EXACT [ChemIDplus:]
synonym: "glycylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-glycylglycine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(aminoacetamido)acetic acid" EXACT [ChemIDplus:]
synonym: "Glycylglycine" EXACT [KEGG COMPOUND:]
synonym: "glycylglycine" EXACT [UniProt:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(=O)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMAWOPBAYDPSLA-HJYFZBQUCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:82735 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:556-50-3 "CAS Registry Number"
xref: Beilstein:1765223 "Beilstein Registry Number"
xref: ChemIDplus:556-50-3 "CAS Registry Number"
xref: KEGG COMPOUND:556-50-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02037 "KEGG COMPOUND"
is_a: CHEBI:46761

[Term]
id: CHEBI:17537
name: L-tyrosyl-L-arginine
alt_id: CHEBI:13184
alt_id: CHEBI:6316
alt_id: CHEBI:21416
def: "A L-tyrosine derivative that has formula C15H23N5O4." []
synonym: "Tyr-Arg" EXACT [JCBN:]
synonym: "N(2)-L-tyrosyl-L-arginine" EXACT [ChemIDplus:]
synonym: "L-tyrosyl-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tyrosyl-L-arginine" EXACT [UniProt:]
synonym: "L-Tyrosyl-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "Kyotorphin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19-20,23H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXNRXNCCROJZFB-LPWVDZDXDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2676962 "Beilstein Registry Number"
xref: KEGG COMPOUND:70904-56-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02993 "KEGG COMPOUND"
xref: ChemIDplus:70904-56-2 "CAS Registry Number"
is_a: CHEBI:46761
is_a: CHEBI:27177


[Term]
id: CHEBI:16576
name: D-alanyl-D-alanine
alt_id: CHEBI:20894
alt_id: CHEBI:13749
alt_id: CHEBI:12900
alt_id: CHEBI:175324
alt_id: CHEBI:4088
def: "A dipeptide that has formula C6H12N2O3." []
synonym: "D-Ala-D-Ala" EXACT [JCBN:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEFJQIDDEAULHB-QKWCYWLYDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724814 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00993 "KEGG COMPOUND"
xref: KEGG COMPOUND:923-16-0 "CAS Registry Number"
is_a: CHEBI:46761

[Term]
id: CHEBI:18323
name: anserine
alt_id: CHEBI:10349
alt_id: CHEBI:22828
alt_id: CHEBI:566276
alt_id: CHEBI:13836
def: "A beta-alanine derivative that has formula C10H16N4O3." []
synonym: "beta-alanyl-3-methyl-L-histidine" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C10H16N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYYIAHXIVFADCU-YXZQDHJZDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:89932 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01262 "KEGG COMPOUND"
xref: KEGG COMPOUND:584-85-0 "CAS Registry Number"
xref: ChemIDplus:584-85-0 "CAS Registry Number"
is_a: CHEBI:22823
is_a: CHEBI:46761
relationship: is_tautomer_of CHEBI:58445

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLDCWKCPEXNWJH-QINOMAKDDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05341 "KEGG COMPOUND"
xref: Beilstein:6291173 "Beilstein Registry Number"
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" EXACT [JCBN:]
synonym: "(2S)-5-{[amino(imino)methyl]amino}-2-[(3-aminopropanoyl)amino]pentanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13-14,16H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRGFJGVZXSSTP-LVGKWUOLDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05340 "KEGG COMPOUND"
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 [MSDchem:]
synonym: "N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(3-((Hydroxyamino)carbonyl)-2-benzyl-1-oxoprolyl)-L-isoleucine-L-leucine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-26,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWZOULASPWUGJJ-VEBXFDAUDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:148473-36-3 "CAS Registry Number"
xref: MSDchem:002 "MSDchem"
is_a: CHEBI:46761
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:37670

[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:426841
name: N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxo-1,2-thiazolidin-5-yl]-L-phenylalaninamide
alt_id: CHEBI:43510
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQXXXVRAFAKQJM-TUSFSZEUCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5747133 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "gamma-Gln-Ala" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQXXXVRAFAKQJM-YDMOGNLRDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5875-41-2 "CAS Registry Number"
xref: Beilstein:1728785 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "gamma-L-glutamyl-D-alanine" EXACT [UniProt:]
synonym: "C8H14N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQXXXVRAFAKQJM-LNBVMARRDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728786 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03738 "KEGG COMPOUND"
is_a: CHEBI:50621


[Term]
id: CHEBI:4047
name: L-cysteinylglycine
alt_id: CHEBI:417481
def: "A dipeptide that has formula C5H10N2O3S." []
synonym: "Cys-Gly" EXACT [KEGG COMPOUND:]
synonym: "N-L-cysteinylglycine" EXACT [ChemIDplus:]
synonym: "L-cysteinylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cysteinylglycine" EXACT [ChemIDplus:]
synonym: "L-Cysteinylglycine" EXACT [KEGG COMPOUND:]
synonym: "C5H10N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CS)C(=O)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZUKPVRWZDMRIEO-TWSSTFTODD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19246-18-5 "CAS Registry Number"
xref: KEGG COMPOUND:19246-18-5 "CAS Registry Number"
xref: ChemIDplus:1724689 "Beilstein Registry Number"
xref: Gmelin:83158 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01419 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "alpha-aminoisobutyryl-D-tryptophan" EXACT [ChEBI:]
synonym: "C15H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJTVLLMGTHJMEF-RCQAOHQHDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46761

[Term]
id: CHEBI:2877
name: aspartame
alt_id: CHEBI:385694
def: "A dipeptide that has formula C14H18N2O5." []
synonym: "aspartam" EXACT INN [WHO MedNet:]
synonym: "3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester" EXACT [ChemIDplus:]
synonym: "aspartamo" EXACT INN [WHO MedNet:]
synonym: "methyl L-alpha-aspartyl-L-phenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aspartame" EXACT [KEGG COMPOUND:]
synonym: "aspartame" RELATED INN [UniProt:]
synonym: "Aspartylphenylalanine methyl ester" EXACT [ChemIDplus:]
synonym: "3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid" EXACT [ChemIDplus:]
synonym: "L-Aspartyl-L-phenylalanine methyl ester" EXACT [ChemIDplus:]
synonym: "aspartamum" EXACT INN [WHO MedNet:]
synonym: "1-methyl N-L-alpha-aspartyl-L-phenylalanate" EXACT [ChemIDplus:]
synonym: "Asp-phe-ome" EXACT [ChemIDplus:]
synonym: "C14H18N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAOZJIPTCAWIRG-VFIKCTIADG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2223850 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11045 "KEGG COMPOUND"
xref: ChemIDplus:22839-47-0 "CAS Registry Number"
xref: KEGG DRUG:D02381 "KEGG DRUG"
xref: DrugBank:DB00168 "DrugBank"
is_a: CHEBI:46761
relationship: has_role CHEBI:50505

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNRYWMBIOOXPID-XOXPVMSNDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01314 "KEGG COMPOUND"
is_a: CHEBI:46761
relationship: has_part CHEBI:32434

[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" EXACT [KEGG COMPOUND:]
synonym: "C15H18N2O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ON1C(CS)C(C[C@H]1C(=O)NCC(O)=O)c1ccc2OCOc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFPDMYFQTNXKKD-KXVBFBJODS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01313 "KEGG COMPOUND"
is_a: CHEBI:46761
relationship: has_part CHEBI:46738

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14-15,17,19H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCGCETFHYOEVAI-GDPNKOEIDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2510818 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-N-hydroxy-L-leucinamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Z-L-Tyr-L-Leu-NHOH" EXACT [ChEBI:]
synonym: "N-[(benzyloxy)carbonyl]-L-tyrosyl-L-leucine hydroxamic acid" EXACT [ChEBI:]
synonym: "Cbz-Tyr-Leu-NHOH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBHTVSIBHATTHP-QMVXEHHLDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02203 "KEGG COMPOUND"
is_a: CHEBI:46761
relationship: has_role CHEBI:59107

[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" EXACT [DrugBank:]
synonym: "(S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid" EXACT [ChemIDplus:]
synonym: "benzoyltyrosyl-p-aminobenzoic acid" EXACT [ChemIDplus:]
synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoic acid" EXACT [ChemIDplus:]
synonym: "PFT" EXACT [DrugBank:]
synonym: "BT-PABA" EXACT [ChEBI:]
synonym: "bentiromido" EXACT INN [ChemIDplus:]
synonym: "4-(N-benzoyl-L-tyrosylamino)benzoic acid" EXACT [ChEBI:]
synonym: "4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bentiromide" RELATED INN [ChemIDplus:]
synonym: "bentiromidum" EXACT INN [ChemIDplus:]
synonym: "(S)-p-(alpha-benzamido-p-hydroxyhydrocinnamamido)benzoic acid" EXACT [ChemIDplus:]
synonym: "N-benzoyl-L-tyrosyl-p-aminobenzoate" EXACT [ChemIDplus:]
synonym: "BTPABA" EXACT [DrugBank:]
synonym: "C23H20N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPPTWHFVYKCNNK-XBHZRYLJDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2910938 "Beilstein Registry Number"
xref: Patent:DE2156835 "Patent"
xref: KEGG DRUG:D01346 "KEGG DRUG"
xref: KEGG DRUG:37106-97-1 "CAS Registry Number"
xref: DrugBank:DB00522 "DrugBank"
xref: Patent:US3801562 "Patent"
is_a: CHEBI:46761
relationship: has_role CHEBI:33295

[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:20571
alt_id: CHEBI:2059
relationship: has_functional_parent CHEBI:15891
is_a: CHEBI:46761

[Term]
id: CHEBI:21476
name: N-(L-arginino) taurine
is_a: CHEBI:46761
relationship: has_functional_parent CHEBI:15891

[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: "A gamma-glutamylcysteine that has formula C16H26N4O10S2." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19-20,23,25,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOZJYXJJQVGDOJ-JFFQNOIPCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03646 "KEGG COMPOUND"
is_a: CHEBI:24195

[Term]
id: CHEBI:17515
name: L-gamma-glutamyl-L-cysteine
alt_id: CHEBI:24185
alt_id: CHEBI:613166
alt_id: CHEBI:10570
alt_id: CHEBI:10566
alt_id: CHEBI:24194
alt_id: CHEBI:12400
alt_id: CHEBI:39975
alt_id: CHEBI:12404
def: "A gamma-glutamylcysteine that has formula C8H14N2O5S." []
synonym: "gamma-Glu-Cys" EXACT [ChEBI:]
synonym: "Glu(-Cys)" EXACT [JCBN:]
synonym: "L-gamma-glutamyl-L-cysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gamma-Glutamylcysteine" EXACT [KEGG COMPOUND:]
synonym: "gamma-L-Glutamyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "5-L-Glutamyl-L-cysteine" EXACT [KEGG COMPOUND:]
synonym: "gamma-Glutamylcysteine" EXACT [KEGG COMPOUND:]
synonym: "C8H14N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)N[C@@H](CS)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RITKHVBHSGLULN-YDMOGNLRDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00669 "KEGG COMPOUND"
xref: KEGG COMPOUND:686-58-8 "CAS Registry Number"
is_a: CHEBI:24195
is_a: CHEBI:24195

[Term]
id: CHEBI:17078
name: L-gamma-glutamyl-L-cysteinyl-beta-alanine
alt_id: CHEBI:12401
alt_id: CHEBI:24186
alt_id: CHEBI:10571
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" EXACT [UniProt:]
synonym: "gamma-L-Glutamyl-L-cysteinyl-beta-alanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,16,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKBNQXMLSMKLJV-VAGVGBAIDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04544 "KEGG COMPOUND"
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-[2-(1H-imidazol-4-yl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-(L-glutam-5-yl)histamine" EXACT [ChEBI:]
synonym: "N(alpha)-gamma-L-glutamylhistamine" EXACT [ChEBI:]
synonym: "N(alpha)-gamma-L-glutamylhistamine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGNAGOFSEBNIJN-BHHLAPERDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04138 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18295
relationship: is_tautomer_of CHEBI:58631
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:330659
alt_id: CHEBI:43750
def: "A dipeptide that has formula C21H31N3O5." []
synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "lisinopril anhydrous" EXACT [ChemIDplus:]
synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline" EXACT [ChemIDplus:]
synonym: "[N2-[(S)-1-CARBOXY-3-PHENYLPROPYL]-L-LYSYL-L-PROLINE" EXACT [MSDchem:]
synonym: "C21H31N3O5" RELATED FORMULA [ChEBI:]
synonym: "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLAWWYSOJDYHDC-YMXGEOMKDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4276619 "Beilstein Registry Number"
xref: ChemIDplus:76547-98-3 "CAS Registry Number"
xref: MSDchem:LPR "MSDchem"
relationship: has_part CHEBI:32866
relationship: has_role CHEBI:35457
is_a: CHEBI:46761
relationship: has_part CHEBI:29967

[Term]
id: CHEBI:6503
name: lisinopril dihydrate
alt_id: CHEBI:289204
def: "A hydrate that has formula C21H35N3O7." []
synonym: "Renacor" EXACT [ChemIDplus:]
synonym: "N(2)-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-proline dihydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lisinopril" EXACT [ChemIDplus:]
synonym: "(S)-1-(N(2)-(1-carboxy-3-phenylpropyl)-L-lysyl)-L-proline dihydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZRQXSDBMCMPNJ-MXYMCMEKDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83915-83-7 "CAS Registry Number"
xref: KEGG DRUG:D00362 "KEGG DRUG"
xref: Beilstein:9460785 "Beilstein Registry Number"
relationship: has_part CHEBI:43755
relationship: has_role CHEBI:35674
is_a: CHEBI:35505

[Term]
id: CHEBI:59219
name: ceruletide
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h62-71,76,78,89H,59-60H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRALAIOMGQZKOW-IMKAHHCODB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25676
relationship: has_role CHEBI:33295
relationship: has_role CHEBI:55324

[Term]
id: CHEBI:59224
name: cetrorelix
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h73,77-87H,72,74-75H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBNPWPIBESPSIF-LVFALAHLDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25676
relationship: has_role CHEBI:59229
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:25903
name: peptide antibiotic
is_a: CHEBI:16670
relationship: has_role CHEBI:22582

[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" EXACT [ChEBI:]
synonym: "actinomycin" EXACT [UniProt:]
synonym: "Actinomycin" EXACT [KEGG COMPOUND:]
xref: ChemIDplus:1402-38-6 "CAS Registry Number"
xref: KEGG COMPOUND:1402-38-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01775 "KEGG COMPOUND"
is_a: CHEBI:23239

[Term]
id: CHEBI:27666
name: actinomycin D
alt_id: CHEBI:562049
alt_id: CHEBI:581694
alt_id: CHEBI:582212
alt_id: CHEBI:582420
alt_id: CHEBI:562863
alt_id: CHEBI:603011
alt_id: CHEBI:544792
alt_id: CHEBI:2446
alt_id: CHEBI:542943
alt_id: CHEBI:604274
alt_id: CHEBI:602084
alt_id: CHEBI:562782
alt_id: CHEBI:563882
alt_id: CHEBI:584374
alt_id: CHEBI:602752
alt_id: CHEBI:545727
alt_id: CHEBI:602384
alt_id: CHEBI:563690
alt_id: CHEBI:546718
alt_id: CHEBI:584976
alt_id: CHEBI:546296
alt_id: CHEBI:582354
alt_id: CHEBI:584181
alt_id: CHEBI:22218
alt_id: CHEBI:581522
alt_id: CHEBI:545793
alt_id: CHEBI:565401
alt_id: CHEBI:584866
def: "An actinomycin that has formula C62H86N12O16." []
synonym: "Dactinomycin" EXACT [KEGG COMPOUND:]
synonym: "actinomycin C1" EXACT [ChEBI:]
synonym: "Actinomycin D" EXACT [KEGG COMPOUND:]
synonym: "actinomycin IV" EXACT [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" EXACT [ChemIDplus:]
synonym: "ActD" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h65-68H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJURFGZVJUQBHK-HQANWYOLDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50-76-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06770 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-76-0 "CAS Registry Number"
xref: Beilstein:4173766 "Beilstein Registry Number"
is_a: CHEBI:15369
relationship: has_role CHEBI:25435

[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" EXACT [ChemIDplus:]
synonym: "7-amino-AMD" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h66-69H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXHLJMWYDTXDHS-FISKZXJLDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7240-37-1 "CAS Registry Number"
xref: Beilstein:5915844 "Beilstein Registry Number"
is_a: CHEBI:23239
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:25061
name: lipopeptide antibiotic
is_a: CHEBI:25903

[Term]
id: CHEBI:15782
name: viomycin
alt_id: CHEBI:9995
alt_id: CHEBI:27296
alt_id: CHEBI:15312
is_a: CHEBI:25903

[Term]
id: CHEBI:17800
name: O-phosphoviomycin
alt_id: CHEBI:21971
alt_id: CHEBI:12722
alt_id: CHEBI:7700
is_a: CHEBI:37694
relationship: has_functional_parent CHEBI:15782

[Term]
id: CHEBI:3371
name: capreomycin
is_a: CHEBI:25903

[Term]
id: CHEBI:37943
name: colistin
is_a: CHEBI:25903

[Term]
id: CHEBI:34650
name: colistin sodium methanesulfonate
is_a: CHEBI:37943

[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" EXACT [ChEBI:]
xref: ChemIDplus:11047-01-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "polypeptide hormone" EXACT [ChEBI:]
is_a: CHEBI:16670
relationship: has_role CHEBI:24621

[Term]
id: CHEBI:48433
name: angiotensin
is_a: CHEBI:25905

[Term]
id: CHEBI:48432
name: angiotensin II
synonym: "ang II" EXACT [IUPHAR:]
synonym: "angiotensinum II" EXACT INN [ChemIDplus:]
synonym: "1-8-angiotensin I" EXACT [ChemIDplus:]
synonym: "angiotensina II" EXACT INN [ChemIDplus:]
xref: ChemIDplus:11128-99-7 "CAS Registry Number"
is_a: CHEBI:48433
relationship: has_role CHEBI:50514

[Term]
id: CHEBI:2719
name: Ile(5)-angiotensin II
alt_id: CHEBI:529156
def: "An angiotensin II that has formula C50H71N13O12." []
synonym: "angiotensin II" RELATED [UniProt:]
synonym: "angiotensin II (mouse)" EXACT [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" EXACT [ChemIDplus:]
synonym: "angiotensin II (human)" EXACT [ChemIDplus:]
synonym: "Asp-Arg-Val-Tyr-Ile-His-Pro-Phe" EXACT [JCBN:]
synonym: "5-L-isoleucineangiotensin II" EXACT [ChemIDplus:]
synonym: "5-isoleucine-angiotensin II" EXACT [ChemIDplus:]
synonym: "Angiotensin II" EXACT [KEGG COMPOUND:]
synonym: "human angiotensin II" EXACT [ChemIDplus:]
synonym: "angiotensin II" RELATED INN [ChemIDplus:]
synonym: "isoleucine(5)-angiotensin II" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h52,55-62,65,74H,53H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZGUSIXMZVURDU-XLFBJRKODO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:11128-99-7 "CAS Registry Number"
xref: ChemIDplus:4474-91-3 "CAS Registry Number"
xref: Beilstein:4289487 "Beilstein Registry Number"
xref: PDB:1N9V "PDB"
xref: KEGG COMPOUND:C02135 "KEGG COMPOUND"
is_a: CHEBI:48432
relationship: is_tautomer_of CHEBI:58506

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h51,54-61,64,73H,52H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLPUTBDZNNXHCO-DYSRHIGODM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8184975 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Angiotensin I (1-7)" EXACT [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)" EXACT [ChemIDplus:]
synonym: "Angiotensin II (1-7) heptapeptide" EXACT [ChemIDplus:]
synonym: "Angiotensin (1-7)" EXACT [KEGG COMPOUND:]
synonym: "angiotensin II (1-7)" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43,46-52,55,63H,44H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVHLMTREZMEJCG-PWEUIZCGDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15850 "KEGG COMPOUND"
xref: ChemIDplus:51833-78-4 "CAS Registry Number"
xref: Beilstein:8753045 "Beilstein Registry Number"
xref: ChemIDplus:39386-80-6 "CAS Registry Number"
is_a: CHEBI:48433
relationship: has_role CHEBI:35620

[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" EXACT [ChEBI:]
synonym: "polypeptides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polypeptid" EXACT [ChEBI:]
synonym: "polypeptide" EXACT [UniProt:]
synonym: "Polypeptide" EXACT [KEGG COMPOUND:]
synonym: "C4H6N2O3R2(C2H2NOR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00403 "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" EXACT [ChEBI:]
synonym: "protein polypeptide chains" EXACT [ChEBI:]
synonym: "Protein" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00017 "KEGG COMPOUND"
relationship: has_part CHEBI:33700
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]" EXACT [UniProt:]
synonym: "proteins" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33695
relationship: has_part CHEBI:16541

[Term]
id: CHEBI:38560
name: simple protein
synonym: "simple proteins" EXACT [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" EXACT [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:2782
alt_id: CHEBI:13849
is_a: CHEBI:13850

[Term]
id: CHEBI:39015
name: apolipoprotein
def: "Protein component on the surface of lipoprotein." []
synonym: "apolipoproteins" EXACT [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:]
xref: KEGG COMPOUND:C01834 "KEGG COMPOUND"
is_a: CHEBI:33837
relationship: has_part CHEBI:39015
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: "high-density lipoproteins" EXACT [ChEBI:]
synonym: "HDL" EXACT [ChEBI:]
synonym: "alpha-lipoproteins" EXACT [ChEBI:]
is_a: CHEBI:6495
relationship: has_part CHEBI:47775

[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." []
synonym: "low-density lipoproteins" EXACT [ChEBI:]
synonym: "beta-lipoproteins" EXACT [ChEBI:]
synonym: "LDL" EXACT [ChEBI:]
is_a: CHEBI:6495
relationship: has_part CHEBI:47774

[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" EXACT [ChEBI:]
synonym: "pre-beta-lipoproteins" EXACT [ChEBI:]
synonym: "very-low-density lipoproteins" EXACT [ChEBI:]
is_a: CHEBI:6495
relationship: has_part CHEBI:47773
relationship: has_part CHEBI:47776

[Term]
id: CHEBI:15033
name: thioredoxin
synonym: "thioredoxins" EXACT [ChEBI:]
xref: ChemIDplus:52500-60-4 "CAS Registry Number"
is_a: CHEBI:38560

[Term]
id: CHEBI:15967
name: thioredoxin dithiol
alt_id: CHEBI:9565
alt_id: CHEBI:15239
synonym: "Thioredoxin" EXACT [KEGG COMPOUND:]
synonym: "Reduced thioredoxin" EXACT [KEGG COMPOUND:]
synonym: "thioredoxin" RELATED [UniProt:]
synonym: "C6H9NO2S2R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:52500-60-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00342 "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" EXACT [KEGG COMPOUND:]
synonym: "Thioredoxin sulfide" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO2S2R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00343 "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:14953
alt_id: CHEBI:14942
alt_id: CHEBI:8566
synonym: "protein dithiols" EXACT [ChEBI:]
synonym: "[protein]-dithiol" EXACT [UniProt:]
synonym: "Protein dithiol" EXACT [KEGG COMPOUND:]
synonym: "C7H11N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02315 "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" EXACT [UniProt:]
synonym: "Protein disulfide" EXACT [KEGG COMPOUND:]
synonym: "protein disulfides" EXACT [ChEBI:]
synonym: "C7H9N3O3S2R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02582 "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]" EXACT [UniProt:]
synonym: "Histone" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01429 "KEGG COMPOUND"
xref: KEGG COMPOUND:37244-51-2 "CAS Registry Number"
is_a: CHEBI:36080

[Term]
id: CHEBI:13534
name: acyl-carrier protein
synonym: "ACP" RELATED [ChEBI:]
synonym: "[acyl-carrier protein]" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "ACP" RELATED [KEGG COMPOUND:]
synonym: "[Acyl-carrier protein]" EXACT [KEGG COMPOUND:]
synonym: "holo-[acyl-carrier protein]" EXACT [UniProt:]
synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00229 "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]" EXACT [KEGG COMPOUND:]
synonym: "apo-[acyl-carrier protein]" EXACT [UniProt:]
xref: KEGG COMPOUND:C03688 "KEGG COMPOUND"
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]" EXACT [KEGG COMPOUND:]
synonym: "C3H4OSR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00173 "KEGG COMPOUND"
is_a: CHEBI:13534

[Term]
id: CHEBI:58107
name: carboxylatoacetyl-[acyl-carrier protein]
synonym: "C3H2O3SR" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CC(=O)S[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:16018

[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" EXACT [COMe:]
synonym: "conjugated proteins" EXACT IUPAC_NAME [IUPAC:]
xref: COMe:PRX000001 "COMe"
is_a: CHEBI:36080

[Term]
id: CHEBI:35134
name: metalloprotein
synonym: "metalloprotein" EXACT [COMe:]
synonym: "metalloproteine" EXACT [ChEBI:]
synonym: "metalloproteins" EXACT [ChEBI:]
xref: COMe:PRX000002 "COMe"
is_a: CHEBI:33837

[Term]
id: CHEBI:35136
name: iron protein
synonym: "iron-containing proteins" EXACT [ChEBI:]
synonym: "iron protein" EXACT [COMe:]
synonym: "iron proteins" EXACT [ChEBI:]
xref: COMe:PRX000004 "COMe"
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" EXACT [ChEBI:]
synonym: "Fe-S proteins" EXACT [ChEBI:]
synonym: "iron-sulphur protein" EXACT [COMe:]
synonym: "iron-sulfur proteins" EXACT IUPAC_NAME [IUPAC:]
xref: COMe:PRX000007 "COMe"
is_a: CHEBI:35136
relationship: has_part CHEBI:30408

[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:]
xref: KEGG COMPOUND:9040-09-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01695 "KEGG COMPOUND"
is_a: CHEBI:35135

[Term]
id: CHEBI:17908
name: oxidized ferredoxin
alt_id: CHEBI:7836
alt_id: CHEBI:14717
synonym: "oxidised ferredoxin" EXACT [ChEBI:]
synonym: "Oxidized ferredoxin" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00139 "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:]
xref: KEGG COMPOUND:C00138 "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" EXACT [KEGG COMPOUND:]
synonym: "reduced adrenal ferredoxin" EXACT [UniProt:]
xref: KEGG COMPOUND:C00662 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02503 "KEGG COMPOUND"
xref: COMe:PRX000058 "COMe"
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" EXACT [ChEBI:]
synonym: "haem protein" EXACT [COMe:]
synonym: "haemoprotein" EXACT [ChEBI:]
synonym: "Haemprotein" EXACT [ChEBI:]
synonym: "Haemoprotein" EXACT [ChEBI:]
synonym: "hemoproteins" EXACT [ChEBI:]
synonym: "hemeproteins" EXACT [IUBMB:]
synonym: "hemoprotein" EXACT [ChEBI:]
xref: COMe:PRX000008 "COMe"
is_a: CHEBI:35136
relationship: has_part CHEBI:30413

[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:]
xref: COMe:PRX000147 "COMe"
xref: KEGG COMPOUND:C01679 "KEGG COMPOUND"
is_a: CHEBI:35137

[Term]
id: CHEBI:38551
name: cytochrome b
synonym: "cytochrome b" EXACT [COMe:]
synonym: "b-type cytochrome" EXACT [ChEBI:]
xref: COMe:PRX000153 "COMe"
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:]
xref: KEGG COMPOUND:C00998 "KEGG COMPOUND"
is_a: CHEBI:38550
is_a: CHEBI:5034

[Term]
id: CHEBI:16748
name: ferricytochrome b1
alt_id: CHEBI:14244
alt_id: CHEBI:5024
alt_id: CHEBI:14237
synonym: "Ferricytochrome b1" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00995 "KEGG COMPOUND"
is_a: CHEBI:38550
is_a: CHEBI:5022

[Term]
id: CHEBI:38553
name: cytochrome b5
synonym: "cytochrome b5" EXACT [UniProt:]
xref: COMe:PRX000121 "COMe"
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:]
xref: KEGG COMPOUND:C00996 "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" EXACT [ChEBI:]
is_a: CHEBI:38551

[Term]
id: CHEBI:16078
name: ferricytochrome b-561
alt_id: CHEBI:14236
alt_id: CHEBI:5023
synonym: "ferricytochrome b561" EXACT [ChEBI:]
synonym: "ferricytochrome b-561" EXACT [UniProt:]
synonym: "Ferricytochrome b-561" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05305 "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" EXACT [ChEBI:]
synonym: "Ferrocytochrome b-561" EXACT [KEGG COMPOUND:]
synonym: "ferrocytochrome b-561" EXACT [UniProt:]
xref: KEGG COMPOUND:C05183 "KEGG COMPOUND"
is_a: CHEBI:38555
is_a: CHEBI:5034

[Term]
id: CHEBI:5034
name: ferrocytochrome b
synonym: "Ferrocytochrome b" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06259 "KEGG COMPOUND"
is_a: CHEBI:38551
is_a: CHEBI:15983
relationship: has_part CHEBI:17627

[Term]
id: CHEBI:5022
name: ferricytochrome b
synonym: "Ferricytochrome b" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06260 "KEGG COMPOUND"
is_a: CHEBI:38551
is_a: CHEBI:15719
relationship: has_part CHEBI:36144

[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:]
xref: KEGG COMPOUND:C00923 "KEGG COMPOUND"
is_a: CHEBI:4056
relationship: has_part CHEBI:38574

[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:]
xref: KEGG COMPOUND:C00924 "KEGG COMPOUND"
is_a: CHEBI:4056
relationship: has_part CHEBI:38573

[Term]
id: CHEBI:16928
name: ferrocytochrome c
alt_id: CHEBI:14253
alt_id: CHEBI:8789
alt_id: CHEBI:14256
alt_id: CHEBI:5038
synonym: "Reduced cytochrome c" EXACT [KEGG COMPOUND:]
synonym: "Ferrocytochrome c" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00126 "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:]
xref: KEGG COMPOUND:C01000 "KEGG COMPOUND"
is_a: CHEBI:16928
is_a: CHEBI:38557

[Term]
id: CHEBI:17714
name: ferrocytochrome c3
alt_id: CHEBI:8790
alt_id: CHEBI:5042
alt_id: CHEBI:14255
synonym: "Reduced cytochrome c3" EXACT [KEGG COMPOUND:]
synonym: "Ferrocytochrome c3" EXACT [KEGG COMPOUND:]
synonym: "ferrocytochrome c3" EXACT [UniProt:]
xref: KEGG COMPOUND:C02684 "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:]
xref: KEGG COMPOUND:C05184 "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:]
xref: KEGG COMPOUND:C01071 "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" EXACT [KEGG COMPOUND:]
synonym: "holocytochrome c" EXACT [UniProt:]
synonym: "Cytochrome C" EXACT [KEGG COMPOUND:]
synonym: "c-type cytochrome" EXACT [ChEBI:]
xref: COMe:PRX000154 "COMe"
xref: KEGG COMPOUND:C02416 "KEGG COMPOUND"
xref: KEGG COMPOUND:C00524 "KEGG COMPOUND"
xref: KEGG COMPOUND:9007-43-6 "CAS Registry Number"
is_a: CHEBI:4056

[Term]
id: CHEBI:15991
name: ferricytochrome c
alt_id: CHEBI:14240
alt_id: CHEBI:14245
alt_id: CHEBI:5026
synonym: "Ferricytochrome c" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00125 "KEGG COMPOUND"
is_a: CHEBI:18070

[Term]
id: CHEBI:5027
name: ferricytochrome c-552.5
synonym: "Ferricytochrome c-552.5" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05310 "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:]
xref: KEGG COMPOUND:C00997 "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:5028
alt_id: CHEBI:14239
synonym: "Ferricytochrome c-553" EXACT [KEGG COMPOUND:]
synonym: "ferricytochrome c-553" EXACT [UniProt:]
xref: KEGG COMPOUND:C01070 "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" EXACT [COMe:]
xref: KEGG COMPOUND:C06012 "KEGG COMPOUND"
xref: COMe:PRX000804 "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:]
xref: KEGG COMPOUND:9035-42-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02021 "KEGG COMPOUND"
xref: COMe:PRX000247 "COMe"
is_a: CHEBI:18070

[Term]
id: CHEBI:38556
name: cytochrome f
synonym: "cytochrome f" EXACT [COMe:]
xref: COMe:PRX000248 "COMe"
is_a: CHEBI:18070

[Term]
id: CHEBI:5386
name: globin
synonym: "pentacoordinate globin" EXACT [COMe:]
synonym: "globins" EXACT [ChEBI:]
synonym: "Globin" EXACT [KEGG COMPOUND:]
xref: COMe:PRX000257 "COMe"
xref: KEGG COMPOUND:C06258 "KEGG COMPOUND"
is_a: CHEBI:35137

[Term]
id: CHEBI:35143
name: hemoglobin
synonym: "hemoglobin" EXACT [ChEBI:]
synonym: "haemoglobin" EXACT [ChEBI:]
synonym: "vertebrate haemoglobin" EXACT [COMe:]
xref: COMe:PRX000321 "COMe"
is_a: CHEBI:5386

[Term]
id: CHEBI:7861
name: oxyhemoglobin
synonym: "Oxyhemoglobin" EXACT [KEGG COMPOUND:]
synonym: "oxyhaemoglobin" EXACT [ChEBI:]
xref: KEGG COMPOUND:C05781 "KEGG COMPOUND"
xref: ChemIDplus:9061-63-6 "CAS Registry Number"
is_a: CHEBI:35143

[Term]
id: CHEBI:5656
name: deoxyhemoglobin
synonym: "Hemoglobin" EXACT [KEGG COMPOUND:]
synonym: "deoxyhemoglobin" EXACT [ChemIDplus:]
synonym: "deoxyhaemoglobin" EXACT [ChEBI:]
xref: ChemIDplus:9008-02-0 "CAS Registry Number"
xref: KEGG COMPOUND:9008-02-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01708 "KEGG COMPOUND"
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: "symbiotic plant globin" EXACT [COMe:]
synonym: "leghemoglobin" EXACT [ChEBI:]
synonym: "leghaemoglobin" EXACT [ChEBI:]
xref: COMe:PRX000320 "COMe"
is_a: CHEBI:5386

[Term]
id: CHEBI:17423
name: ferrileghemoglobin
alt_id: CHEBI:5031
alt_id: CHEBI:14247
synonym: "ferric leghaemoglobin" EXACT [ChEBI:]
synonym: "ferric leghemoglobin" EXACT [ChEBI:]
synonym: "Ferrileghemoglobin" EXACT [KEGG COMPOUND:]
synonym: "ferrileghemoglobin" EXACT [UniProt:]
xref: KEGG COMPOUND:C02683 "KEGG COMPOUND"
is_a: CHEBI:35144

[Term]
id: CHEBI:17373
name: ferroleghemoglobin
alt_id: CHEBI:14258
alt_id: CHEBI:5043
synonym: "ferrous leghaemoglobin" EXACT [ChEBI:]
synonym: "ferrous leghemoglobin" EXACT [ChEBI:]
synonym: "ferroleghemoglobin" EXACT [UniProt:]
synonym: "Ferroleghemoglobin" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02685 "KEGG COMPOUND"
is_a: CHEBI:35144

[Term]
id: CHEBI:7044
name: myoglobin
synonym: "vertebrate myoglobin" EXACT [COMe:]
synonym: "Myoglobin" EXACT [KEGG COMPOUND:]
xref: COMe:PRX000322 "COMe"
xref: KEGG COMPOUND:C05782 "KEGG COMPOUND"
is_a: CHEBI:5386

[Term]
id: CHEBI:36074
name: heme-thiolate protein
synonym: "heme-thiolate proteins" EXACT [IUBMB:]
synonym: "haem-thiolate protein" EXACT [COMe:]
xref: COMe:PRX000150 "COMe"
is_a: CHEBI:35137
relationship: has_part CHEBI:36073

[Term]
id: CHEBI:38559
name: cytochrome P450
synonym: "cytochrome P450" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYP" EXACT [ChEBI:]
synonym: "cytochrome P-450" EXACT [UniProt:]
synonym: "P450 protein" EXACT [COMe:]
xref: COMe:PRX000645 "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" EXACT [ChEBI:]
synonym: "molybdenum protein" EXACT [COMe:]
xref: COMe:PRX000599 "COMe"
is_a: CHEBI:35134

[Term]
id: CHEBI:49112
name: molybdenum-pyranopterin protein
synonym: "molybdenum-pyranopterin proteins" EXACT [ChEBI:]
synonym: "molybdenum-pyranopterin protein" EXACT [COMe:]
xref: COMe:PRX001183 "COMe"
is_a: CHEBI:49111
is_a: CHEBI:49113

[Term]
id: CHEBI:49121
name: molybdenum-bis(pyranopterin) protein
synonym: "molybdenum-bis(pyranopterin) proteins" EXACT [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
relationship: has_part CHEBI:21386

[Term]
id: CHEBI:49123
name: dimethyl sulfoxide reductase
is_a: CHEBI:49121
relationship: has_part CHEBI:21392

[Term]
id: CHEBI:49116
name: metal-bis(pyranopterin) protein
synonym: "metal-bis(pyranopterin) proteins" EXACT [ChEBI:]
synonym: "metal-bis-pyranopterin protein" EXACT [COMe:]
xref: COMe:PRX000100 "COMe"
is_a: CHEBI:49115
is_a: CHEBI:35134

[Term]
id: CHEBI:49117
name: tungsten-bis(pyranopterin) protein
synonym: "tungsten-bis-pyranopterin protein" EXACT [COMe:]
synonym: "tungsten-bis(pyranopterin) proteins" EXACT [ChEBI:]
xref: COMe:PRX001071 "COMe"
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" EXACT [ChEBI:]
synonym: "metal-pyranopterin protein" EXACT [COMe:]
xref: COMe:PRX000102 "COMe"
is_a: CHEBI:49115
is_a: CHEBI:35134

[Term]
id: CHEBI:36072
name: organic prosthetic-group protein
synonym: "organic prosthetic group proteins" EXACT [ChEBI:]
synonym: "organic prosthetic group protein" EXACT [COMe:]
xref: COMe:PRX000230 "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:]
xref: KEGG COMPOUND:C06411 "KEGG COMPOUND"
xref: COMe:PRX000269 "COMe"
is_a: CHEBI:36072
relationship: has_part CHEBI:30527

[Term]
id: CHEBI:49114
name: pterin protein
synonym: "pterin proteins" EXACT [ChEBI:]
synonym: "pterin protein" EXACT [COMe:]
xref: COMe:PRX000429 "COMe"
is_a: CHEBI:36072

[Term]
id: CHEBI:49115
name: pyranopterin protein
synonym: "pyranopterin protein" EXACT [COMe:]
synonym: "pyranopterin proteins" EXACT [ChEBI:]
xref: COMe:PRX000011 "COMe"
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:]
xref: KEGG COMPOUND:C02972 "KEGG COMPOUND"
is_a: CHEBI:36072
relationship: has_part CHEBI:50746

[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:]
xref: KEGG COMPOUND:C02051 "KEGG COMPOUND"
is_a: CHEBI:36072
relationship: has_part CHEBI:14919

[Term]
id: CHEBI:16882
name: S(8)-aminomethyldihydrolipoylprotein
alt_id: CHEBI:8951
alt_id: CHEBI:12744
synonym: "S-Aminomethyldihydrolipoylprotein" EXACT [KEGG COMPOUND:]
synonym: "C9H18NOS2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01242 "KEGG COMPOUND"
is_a: CHEBI:36072
relationship: has_part CHEBI:14949

[Term]
id: CHEBI:17089
name: glycoprotein
alt_id: CHEBI:5481
alt_id: CHEBI:5493
alt_id: CHEBI:14349
def: "A compound in which a carbohydrate component is covalently bound to a protein component." []
synonym: "Glykoproteine" EXACT [ChEBI:]
synonym: "glycoproteine" EXACT [ChEBI:]
synonym: "glicoproteinas" EXACT [ChEBI:]
synonym: "glicoproteina" EXACT [ChEBI:]
synonym: "glycoproteines" EXACT [ChEBI:]
synonym: "glycoproteins" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glykoprotein" EXACT [ChEBI:]
synonym: "Glycoprotein" EXACT [KEGG COMPOUND:]
synonym: "[glycoprotein]" EXACT [UniProt:]
xref: KEGG COMPOUND:C00326 "KEGG COMPOUND"
is_a: CHEBI:33837

[Term]
id: CHEBI:37396
name: proteoglycan
alt_id: CHEBI:8582
alt_id: CHEBI:26351
def: "A protein 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:]
xref: KEGG COMPOUND:C00866 "KEGG COMPOUND"
is_a: CHEBI:17089
is_a: CHEBI:18154

[Term]
id: CHEBI:26349
name: proteochondroitin sulfate
is_a: CHEBI:37396

[Term]
id: CHEBI:24499
name: heparan sulfate proteoglycan
is_a: CHEBI:37396

[Term]
id: CHEBI:24171
name: galactosylproteoglycan
synonym: "galactosylproteoglycans" EXACT [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:1678
alt_id: CHEBI:22804
alt_id: CHEBI:11748
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: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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h81,83,85-97,104,118H,80,82,84H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCJGZPGTCUMMOT-AGSHKEGXCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39379-15-2 "CAS Registry Number"
xref: KEGG COMPOUND:39379-15-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01836 "KEGG COMPOUND"
xref: KEGG COMPOUND:55508-42-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h78-85H,74-75H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIWRTTMUVOZGPW-KQDVSHLIDU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:183552-38-7 "CAS Registry Number"
xref: ChemIDplus:183552-38-7 "CAS Registry Number"
xref: KEGG DRUG:D02738 "KEGG DRUG"
xref: DrugBank:183552-38-7 "CAS Registry Number"
xref: Beilstein:8895061 "Beilstein Registry Number"
xref: ChEMBL:11462984 "PubMed citation"
xref: DrugBank:DB00106 "DrugBank"
is_a: CHEBI:15841
relationship: has_role CHEBI:49020
relationship: has_role CHEBI:35610

[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: "(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" EXACT [DrugBank:]
synonym: "bivalirudinum" EXACT [ChEBI:]
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" EXACT [ChEBI:]
synonym: "bivalirudina" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h101,103-119,130,132,134,136,138,154H,100,102H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIRCOABEOLEUMC-SAKGPMQLDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:128270-60-0 "CAS Registry Number"
xref: DrugBank:DB00006 "DrugBank"
xref: Patent:WO9102750 "Patent"
xref: Beilstein:12004535 "Beilstein Registry Number"
is_a: CHEBI:15841
relationship: has_role CHEBI:50249
relationship: has_role CHEBI:5924

[Term]
id: CHEBI:33710
name: alpha-amino-acid residue
synonym: "alpha-amino-acid residues" EXACT [ChEBI:]
is_a: CHEBI:33708
relationship: is_substituent_group_from CHEBI:33704

[Term]
id: CHEBI:33700
name: canonical amino-acid residue
synonym: "standard amino-acid residues" EXACT [ChEBI:]
synonym: "standard amino acid residues" EXACT [ChEBI:]
synonym: "common amino acid residues" EXACT [ChEBI:]
synonym: "canonical amino-acid residues" EXACT [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:46217
name: L-alanine residue
alt_id: CHEBI:46213
alt_id: CHEBI:40686
alt_id: CHEBI:29948
alt_id: CHEBI:46434
synonym: "ALANINE" RELATED [MSDchem:]
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-" EXACT [JCBN:]
synonym: "C3H5NO" RELATED FORMULA [RESID:]
xref: MSDchem:ALA_LL "MSDchem"
xref: RESID:AA0001 "RESID"
is_a: CHEBI:33700
relationship: is_substituent_group_from CHEBI:16977
relationship: is_enantiomer_of CHEBI:29949
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-" EXACT [JCBN:]
synonym: "L-aspartic residue" EXACT [JCBN:]
synonym: "Asp" RELATED [JCBN:]
synonym: "L-aspartic acid residue" EXACT [JCBN:]
synonym: "L-aspartyl" EXACT [ChEBI:]
synonym: "C4H5NO3" RELATED FORMULA [RESID:]
xref: RESID:AA0004 "RESID"
is_a: CHEBI:33700
relationship: is_substituent_group_from CHEBI:17053
relationship: is_conjugate_acid_of CHEBI:29961
is_a: CHEBI:32470
relationship: is_enantiomer_of CHEBI:48094

[Term]
id: CHEBI:24490
name: hemediol-L-aspartate ester-L-glutamate ester-L-methionine sulfonium
relationship: has_functional_parent CHEBI:29958
is_a: CHEBI:25359

[Term]
id: CHEBI:24489
name: hemediol-L-aspartate ester-L-glutamate ester
relationship: has_functional_parent CHEBI:29958
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" EXACT [JCBN:]
synonym: "-Glu-" EXACT [ChEBI:]
synonym: "L-glutamyl" EXACT [ChEBI:]
synonym: "E" RELATED [JCBN:]
synonym: "L-glutamic acid" RELATED [RESID:]
synonym: "C5H7NO3" RELATED FORMULA [RESID:]
xref: RESID:AA0006 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32483
relationship: is_enantiomer_of CHEBI:48096
relationship: is_conjugate_acid_of CHEBI:29973
relationship: is_substituent_group_from CHEBI:16015

[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-" EXACT [JCBN:]
synonym: "C9H9NO" RELATED FORMULA [RESID:]
xref: RESID:AA0014 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32503
relationship: is_enantiomer_of CHEBI:29996
relationship: is_substituent_group_from CHEBI:17295

[Term]
id: CHEBI:29947
name: glycine residue
alt_id: CHEBI:42772
alt_id: CHEBI:29946
alt_id: CHEBI:13347
synonym: "-HN-CH2-CO-" EXACT [IUPAC:]
synonym: "glycyl" RELATED [ChEBI:]
synonym: "glycine" RELATED [RESID:]
synonym: "-Gly-" EXACT [JCBN:]
synonym: "glycine residue" EXACT [JCBN:]
synonym: "G" RELATED [JCBN:]
synonym: "Gly" RELATED [UniProt:]
synonym: "C2H3NO" RELATED FORMULA [RESID:]
xref: MSDchem:GLY_LL "MSDchem"
xref: RESID:AA0008 "RESID"
is_a: CHEBI:33700
relationship: is_substituent_group_from CHEBI:15428

[Term]
id: CHEBI:29979
name: L-histidine residue
synonym: "L-histidine residue" EXACT [JCBN:]
synonym: "L-histidine base residue" EXACT [JCBN:]
synonym: "L-histidine" RELATED [RESID:]
synonym: "His" EXACT [JCBN:]
synonym: "-His-" EXACT [JCBN:]
synonym: "L-histidyl" RELATED [ChEBI:]
synonym: "H" RELATED [JCBN:]
synonym: "C6H7N3O" RELATED FORMULA [RESID:]
xref: RESID:AA0009 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32535
relationship: is_enantiomer_of CHEBI:29980
relationship: is_substituent_group_from CHEBI:15971
relationship: is_conjugate_base_of CHEBI:29982

[Term]
id: CHEBI:30009
name: L-isoleucine residue
synonym: "-Ile-" EXACT [JCBN:]
synonym: "L-isoleucine residue" EXACT [JCBN:]
synonym: "Ile" RELATED [JCBN:]
synonym: "I" RELATED [JCBN:]
synonym: "L-isoleucyl" RELATED [ChEBI:]
synonym: "L-isoleucine" RELATED [RESID:]
synonym: "C6H11NO" RELATED FORMULA [RESID:]
xref: RESID:AA0010 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32615
relationship: is_enantiomer_of CHEBI:30010
relationship: is_substituent_group_from CHEBI:17191

[Term]
id: CHEBI:29967
name: L-lysine residue
synonym: "L-lysine base residue" EXACT [JCBN:]
synonym: "Lys" RELATED [JCBN:]
synonym: "L-lysyl" RELATED [ChEBI:]
synonym: "L-lysine residue" EXACT [JCBN:]
synonym: "K" RELATED [JCBN:]
synonym: "-Lys-" EXACT [JCBN:]
synonym: "L-lysine" RELATED [RESID:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
xref: RESID:AA0012 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32568
relationship: is_enantiomer_of CHEBI:29968
relationship: is_conjugate_base_of CHEBI:29969
relationship: is_substituent_group_from CHEBI:18019

[Term]
id: CHEBI:14919
name: N(6)-lipoyl-L-lysine residue
synonym: "[protein]-N(6)-(lipoyl)lysine" EXACT [UniProt:]
synonym: "C14H24N2O2S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: has_functional_parent CHEBI:29967
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" EXACT [UniProt:]
synonym: "C14H26N2O2S2" RELATED FORMULA [ChEBI:]
relationship: is_conjugate_base_of CHEBI:58839
is_a: CHEBI:33710
relationship: has_functional_parent CHEBI:29967

[Term]
id: CHEBI:14949
name: N(6)-(S(8)-aminomethyldihydrolipoyl)-L-lysine residue
synonym: "[protein]-S(8)-aminomethyldihydrolipoyllysine" EXACT [UniProt:]
synonym: "C15H29N3O2S2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:29967
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h97-109,115,117,119,121,132,134H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGSOHHINCLARKW-YTKVDPLFDK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3611798 "PubMed citation"
xref: CiteXplore:3425858 "PubMed citation"
is_a: CHEBI:51953
relationship: has_part CHEBI:29967

[Term]
id: CHEBI:50347
name: L-asparagine residue
alt_id: CHEBI:40859
alt_id: CHEBI:29956
synonym: "ASPARAGINE" RELATED [MSDchem:]
synonym: "-Asn-" EXACT [JCBN:]
synonym: "L-asparaginyl" RELATED [ChEBI:]
synonym: "Asn" RELATED [JCBN:]
synonym: "Asp(NH2)" EXACT [ChEBI:]
synonym: "L-asparagine residue" EXACT [JCBN:]
synonym: "L-asparagine" RELATED [RESID:]
synonym: "N" RELATED [JCBN:]
synonym: "C4H6N2O2" RELATED FORMULA [RESID:]
xref: MSDchem:ASN_LL "MSDchem"
xref: RESID:AA0003 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32664
relationship: is_enantiomer_of CHEBI:50349
relationship: is_substituent_group_from CHEBI:17196

[Term]
id: CHEBI:50342
name: L-proline residue
alt_id: CHEBI:45273
alt_id: CHEBI:30017
synonym: "Pro" EXACT [JCBN:]
synonym: "L-proline residue" EXACT [JCBN:]
synonym: "L-prolyl" RELATED [ChEBI:]
synonym: "P" RELATED [JCBN:]
synonym: "-Pro-" EXACT [JCBN:]
synonym: "L-proline" RELATED [RESID:]
synonym: "C5H7NO" RELATED FORMULA [RESID:]
xref: MSDchem:PRO_LL "MSDchem"
xref: RESID:AA0015 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32874
relationship: is_enantiomer_of CHEBI:30018
relationship: is_substituent_group_from CHEBI:17203

[Term]
id: CHEBI:30011
name: L-glutamine residue
synonym: "-Gln-" EXACT [JCBN:]
synonym: "L-glutamine residue" EXACT [JCBN:]
synonym: "Glu(NH2)" EXACT [ChEBI:]
synonym: "L-glutaminyl" RELATED [ChEBI:]
synonym: "L-glutamine" RELATED [RESID:]
synonym: "Gln" EXACT [JCBN:]
synonym: "Q" RELATED [JCBN:]
synonym: "C5H8N2O2" RELATED FORMULA [RESID:]
xref: RESID:AA0007 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32677
relationship: is_enantiomer_of CHEBI:48097
relationship: is_substituent_group_from CHEBI:18050

[Term]
id: CHEBI:29952
name: L-arginine residue
synonym: "Arg" RELATED [JCBN:]
synonym: "-Arg-" EXACT [JCBN:]
synonym: "L-arginine base residue" EXACT [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:]
xref: RESID:AA0002 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32700
relationship: is_enantiomer_of CHEBI:29953
relationship: is_substituent_group_from CHEBI:16467
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-" EXACT [JCBN:]
synonym: "Ser" RELATED [JCBN:]
synonym: "L-serine" RELATED [RESID:]
synonym: "L-seryl" RELATED [ChEBI:]
synonym: "C3H5NO2" RELATED FORMULA [RESID:]
xref: RESID:AA0016 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32848
relationship: is_enantiomer_of CHEBI:29998
relationship: is_substituent_group_from CHEBI:17115

[Term]
id: CHEBI:21392
name: bis(molybdopterin guanine dinucleotide)(L-serinato)molybdenum
is_a: CHEBI:37146
relationship: has_functional_parent CHEBI:29999

[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-" EXACT [JCBN:]
synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-serine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N2O8" RELATED FORMULA [ChEBI:]
xref: CiteXplore:9509302 "PubMed citation"
is_a: CHEBI:33710
relationship: has_functional_parent CHEBI:29999
relationship: is_substituent_group_from CHEBI:53608

[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" EXACT [ChEBI:]
synonym: "-[NeuAc(alpha->6)GalNAc(alpha1->O)]Ser-" EXACT [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:]
xref: CiteXplore:9509302 "PubMed citation"
is_a: CHEBI:33710
relationship: has_functional_parent CHEBI:29999
relationship: is_substituent_group_from CHEBI:53610

[Term]
id: CHEBI:30013
name: L-threonine residue
synonym: "L-threonine residue" EXACT [JCBN:]
synonym: "Thr" RELATED [JCBN:]
synonym: "-Thr-" EXACT [JCBN:]
synonym: "L-threonine" RELATED [RESID:]
synonym: "L-threonyl" RELATED [ChEBI:]
synonym: "T" RELATED [JCBN:]
synonym: "C4H7NO2" RELATED FORMULA [RESID:]
xref: RESID:AA0017 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32835
relationship: is_enantiomer_of CHEBI:30014
relationship: is_substituent_group_from CHEBI:16857

[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-" EXACT [JCBN:]
synonym: "O-(2-acetamido-2-deoxy-alpha-D-galactopyranosyl)-L-threonine residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H20N2O8" RELATED FORMULA [ChEBI:]
xref: CiteXplore:9509302 "PubMed citation"
is_a: CHEBI:33710
relationship: has_functional_parent CHEBI:30013
relationship: is_substituent_group_from CHEBI:53609

[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-" EXACT [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" EXACT [ChEBI:]
synonym: "C23H37N3O16" RELATED FORMULA [ChEBI:]
xref: CiteXplore:9509302 "PubMed citation"
is_a: CHEBI:33710
relationship: has_functional_parent CHEBI:30013
relationship: is_substituent_group_from CHEBI:53611

[Term]
id: CHEBI:30000
name: L-selenocysteine residue
synonym: "L-selenocysteine" RELATED [RESID:]
synonym: "L-selenocysteine acid residue" EXACT [JCBN:]
synonym: "Sec" EXACT [JCBN:]
synonym: "SeCys" EXACT [ChEBI:]
synonym: "U" RELATED [JCBN:]
synonym: "L-selenocysteine residue" EXACT [JCBN:]
synonym: "L-selenocysteinyl" RELATED [ChEBI:]
synonym: "-Sec-" EXACT [JCBN:]
synonym: "SE_CYS" EXACT [UniProt:]
synonym: "C3H5NOSe" RELATED FORMULA [RESID:]
xref: RESID:AA0022 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32757
relationship: is_enantiomer_of CHEBI:30002
relationship: is_substituent_group_from CHEBI:16633
relationship: is_conjugate_acid_of CHEBI:30003

[Term]
id: CHEBI:21386
name: bis(molybdopterin guanine dinucleotide)(L-selenocysteinato)molybdenum
is_a: CHEBI:37146
relationship: has_functional_parent CHEBI:30000

[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-" EXACT [JCBN:]
synonym: "C5H9NO" RELATED FORMULA [RESID:]
xref: RESID:AA0020 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32861
relationship: is_enantiomer_of CHEBI:50328
relationship: is_substituent_group_from CHEBI:16414

[Term]
id: CHEBI:29954
name: L-tryptophan residue
synonym: "L-tryptophyl" RELATED [ChEBI:]
synonym: "-Trp-" EXACT [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:]
xref: RESID:AA0018 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32732
relationship: is_enantiomer_of CHEBI:29955
relationship: is_substituent_group_from CHEBI:16828

[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" EXACT [JCBN:]
synonym: "C9H9NO2" RELATED FORMULA [RESID:]
xref: MSDchem:TYR_LL "MSDchem"
xref: RESID:AA0019 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32789
relationship: is_enantiomer_of CHEBI:29976
relationship: is_substituent_group_from CHEBI:17895

[Term]
id: CHEBI:30006
name: L-leucine residue
synonym: "L-leucyl" RELATED [ChEBI:]
synonym: "-Leu-" EXACT [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:]
xref: RESID:AA0011 "RESID"
is_a: CHEBI:33700
is_a: CHEBI:32630
relationship: is_enantiomer_of CHEBI:30005
relationship: is_substituent_group_from CHEBI:15603

[Term]
id: CHEBI:33716
name: N-terminal canonical amino-acid residue
synonym: "N-terminal canonical amino-acid residues" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:33713
is_a: CHEBI:33700

[Term]
id: CHEBI:32434
name: L-alanino group
synonym: "[(1S)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Ala" EXACT [JCBN:]
synonym: "L-alanino" EXACT [JCBN:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
relationship: is_substituent_group_from CHEBI:16977
is_a: CHEBI:22279
relationship: is_enantiomer_of CHEBI:32438

[Term]
id: CHEBI:46738
name: glycino group
alt_id: CHEBI:24376
alt_id: CHEBI:42828
synonym: "-HN-CH2-COOH" EXACT [IUPAC:]
synonym: "-Gly" EXACT [JCBN:]
synonym: "(carboxymethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycino" EXACT [IUPAC:]
synonym: "C2H4NO2" RELATED FORMULA [ChEBI:]
xref: MSDchem:GLY_LEO2 "MSDchem"
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:15428
is_a: CHEBI:33717

[Term]
id: CHEBI:32607
name: L-isoleucino group
synonym: "L-isoleucino" EXACT [JCBN:]
synonym: "-Ile" EXACT [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
relationship: is_enantiomer_of CHEBI:32611
relationship: is_substituent_group_from CHEBI:17191

[Term]
id: CHEBI:32622
name: L-leucino group
synonym: "L-leucino" EXACT [JCBN:]
synonym: "[(1S)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Leu" EXACT [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32629
relationship: is_substituent_group_from CHEBI:15603
relationship: is_enantiomer_of CHEBI:32626

[Term]
id: CHEBI:32501
name: L-phenylalanino group
synonym: "L-phenylalanino" EXACT [JCBN:]
synonym: "-Phe" EXACT [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
relationship: is_enantiomer_of CHEBI:32502
relationship: is_substituent_group_from CHEBI:17295

[Term]
id: CHEBI:32866
name: L-prolino group
synonym: "(2S)-2-carboxypyrrolidin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Pro" EXACT [JCBN:]
synonym: "L-prolino" EXACT [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
relationship: is_substituent_group_from CHEBI:17203
is_a: CHEBI:32873
relationship: is_enantiomer_of CHEBI:32870

[Term]
id: CHEBI:32746
name: L-selenocysteino group
synonym: "[(1R)-1-carboxy-2-selanylethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Sec" EXACT [JCBN:]
synonym: "L-selenocysteino" EXACT [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
relationship: is_substituent_group_from CHEBI:16633
is_a: CHEBI:32756
relationship: is_enantiomer_of CHEBI:32748

[Term]
id: CHEBI:32839
name: L-serino group
synonym: "[(1S)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-serino" EXACT [JCBN:]
synonym: "-Ser" EXACT [JCBN:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32847
relationship: is_enantiomer_of CHEBI:32843
relationship: is_substituent_group_from CHEBI:17115

[Term]
id: CHEBI:32824
name: L-threonino group
synonym: "-Thr" EXACT [JCBN:]
synonym: "L-threonino" EXACT [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
relationship: is_enantiomer_of CHEBI:32830
relationship: is_substituent_group_from CHEBI:16857

[Term]
id: CHEBI:32708
name: L-tryptophano group
synonym: "N(alpha)-L-tryptophano" EXACT [ChEBI:]
synonym: "-Trp" EXACT [JCBN:]
synonym: "L-tryptophano" EXACT [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
relationship: is_enantiomer_of CHEBI:32719
relationship: is_substituent_group_from CHEBI:16828

[Term]
id: CHEBI:46857
name: L-tyrosino group
alt_id: CHEBI:46303
alt_id: CHEBI:32765
synonym: "-Tyr" EXACT [ChEBI:]
synonym: "[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tyrosino" EXACT [JCBN:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
xref: MSDchem:TYR_LEO2 "MSDchem"
is_a: CHEBI:33717
is_a: CHEBI:27178
relationship: is_enantiomer_of CHEBI:32779
relationship: is_substituent_group_from CHEBI:17895

[Term]
id: CHEBI:32854
name: L-valino group
synonym: "L-valino" EXACT [JCBN:]
synonym: "[(1S)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Val" EXACT [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16414
is_a: CHEBI:33717
is_a: CHEBI:27268
relationship: is_enantiomer_of CHEBI:32858

[Term]
id: CHEBI:32465
name: L-asparto group
synonym: "-Asp" EXACT [JCBN:]
synonym: "[(1S)-1,2-dicarboxyethyl]amino" EXACT [IUPAC:]
synonym: "L-asparto" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
relationship: is_substituent_group_from CHEBI:17053
is_a: CHEBI:22662
relationship: is_enantiomer_of CHEBI:32469

[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" EXACT [IUPAC:]
synonym: "-Glu" EXACT [JCBN:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
xref: MSDchem:GLU_LEO2 "MSDchem"
is_a: CHEBI:33717
is_a: CHEBI:24321
relationship: is_enantiomer_of CHEBI:32482
relationship: is_substituent_group_from CHEBI:16015

[Term]
id: CHEBI:32515
name: N(2)-L-histidino group
synonym: "N(alpha)-L-histidino" EXACT [ChEBI:]
synonym: "N(2)-L-histidino" EXACT [JCBN:]
synonym: "[(1S)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-His" EXACT [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
relationship: is_substituent_group_from CHEBI:15971
is_a: CHEBI:24601
relationship: is_enantiomer_of CHEBI:32518

[Term]
id: CHEBI:32554
name: N(2)-L-lysino group
synonym: "-Lys" EXACT [JCBN:]
synonym: "[(1S)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-L-lysino" EXACT [JCBN:]
synonym: "N(alpha)-L-lysino" EXACT [ChEBI:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32566
relationship: is_enantiomer_of CHEBI:32561
relationship: is_substituent_group_from CHEBI:18019

[Term]
id: CHEBI:32654
name: N(2)-L-asparagino group
synonym: "-Asn" EXACT [JCBN:]
synonym: "N(2)-L-asparagino" EXACT [JCBN:]
synonym: "N(alpha)-L-asparagino" EXACT [ChEBI:]
synonym: "[(1S)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
relationship: is_substituent_group_from CHEBI:17196
is_a: CHEBI:32662
relationship: is_enantiomer_of CHEBI:32658

[Term]
id: CHEBI:32668
name: N(2)-L-glutamino group
synonym: "-Gln" EXACT [JCBN:]
synonym: "N(2)-L-glutamino" EXACT [JCBN:]
synonym: "[(1S)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-L-glutamino" EXACT [ChEBI:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:21816
relationship: is_enantiomer_of CHEBI:32675
relationship: is_substituent_group_from CHEBI:18050

[Term]
id: CHEBI:32685
name: N(2)-L-arginino group
synonym: "-Arg" EXACT [JCBN:]
synonym: "[(1S)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-L-arginino" EXACT [JCBN:]
synonym: "N(alpha)-L-arginino" EXACT [ChEBI:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
is_a: CHEBI:32698
relationship: is_enantiomer_of CHEBI:32693
relationship: is_substituent_group_from CHEBI:16467

[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" EXACT [ChEBI:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33717
relationship: is_substituent_group_from CHEBI:9068

[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" EXACT [ChEBI:]
synonym: "C4H8NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53139
relationship: is_substituent_group_from CHEBI:27812
relationship: is_enantiomer_of CHEBI:53141

[Term]
id: CHEBI:53141
name: Se-methyl-D-selenocysteino group
is_a: CHEBI:53139
relationship: is_enantiomer_of CHEBI:53140
relationship: is_substituent_group_from CHEBI:53125

[Term]
id: CHEBI:32756
name: selenocysteino group
synonym: "(1-carboxy-2-selanylethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocysteino" EXACT [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:9093
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" EXACT [JCBN:]
synonym: "D-selenocysteino" EXACT [JCBN:]
synonym: "C3H6NO2Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32756
relationship: is_substituent_group_from CHEBI:30001
relationship: is_enantiomer_of CHEBI:32746

[Term]
id: CHEBI:33726
name: canonical amino-acid residue anion
synonym: "canonical amino-acid residue anions" EXACT [ChEBI:]
is_a: CHEBI:33700
is_a: CHEBI:35416

[Term]
id: CHEBI:30003
name: L-selenocysteinate residue
synonym: "-Sec(-)-" EXACT [ChEBI:]
synonym: "Sec(-)" EXACT [ChEBI:]
synonym: "L-selenocysteinate residue" EXACT [JCBN:]
synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33726
is_a: CHEBI:32758
relationship: is_enantiomer_of CHEBI:30004
relationship: is_conjugate_base_of CHEBI:30000

[Term]
id: CHEBI:33727
name: canonical amino-acid residue cation
synonym: "canonical amino-acid residue cations" EXACT [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" EXACT [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
relationship: is_substituent_group_from CHEBI:27812
relationship: is_enantiomer_of CHEBI:53135

[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
relationship: is_enantiomer_of CHEBI:53134
relationship: is_substituent_group_from CHEBI:53125

[Term]
id: CHEBI:33713
name: C-terminal alpha-amino-acid residue
synonym: "C-terminal alpha-amino-acid residues" EXACT [ChEBI:]
is_a: CHEBI:33711
is_a: CHEBI:33710

[Term]
id: CHEBI:46930
name: N(2)-ornithino group
synonym: "N(alpha)-ornithino" EXACT [ChEBI:]
synonym: "(4-amino-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-ornithino" EXACT [JCBN:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33713
relationship: is_substituent_group_from CHEBI:18257

[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" EXACT [ChEBI:]
synonym: "N(2)-L-ornithino" EXACT [JCBN:]
synonym: "-Orn" EXACT [JCBN:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15729
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" EXACT [KEGG COMPOUND:]
synonym: "N-terminal alpha-amino-acid residues" EXACT [ChEBI:]
synonym: "C2H3NOR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01076 "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:]
relationship: is_substituent_group_from CHEBI:18257
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-" EXACT [JCBN:]
synonym: "C5H11N2O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15729
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" EXACT [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:]
relationship: is_substituent_group_from CHEBI:16449
is_a: CHEBI:33710

[Term]
id: CHEBI:29949
name: D-alanine residue
synonym: "D-Ala" EXACT [JCBN:]
synonym: "DAla" EXACT [JCBN:]
synonym: "D-alanine" RELATED [RESID:]
synonym: "D-alanine residue" EXACT [UniProt:]
synonym: "-D-Ala-" EXACT [JCBN:]
synonym: "D-alanine residue" EXACT [JCBN:]
synonym: "D-alanyl" RELATED [ChEBI:]
synonym: "C3H5NO" RELATED FORMULA [RESID:]
xref: RESID:AA0191 "RESID"
xref: MSDchem:DAL "MSDchem"
relationship: is_substituent_group_from CHEBI:15570
relationship: is_enantiomer_of CHEBI:46217
is_a: CHEBI:32441

[Term]
id: CHEBI:32470
name: aspartic acid residue
synonym: "aspartic acid residue" EXACT [JCBN:]
synonym: "aspartic residue" EXACT [JCBN:]
synonym: "C4H5NO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:22660
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" EXACT [JCBN:]
synonym: "-D-Asp-" EXACT [JCBN:]
synonym: "D-aspartyl" EXACT [ChEBI:]
synonym: "D-Asp" EXACT [JCBN:]
synonym: "DAsp" EXACT [JCBN:]
synonym: "D-ASPARTIC ACID" EXACT [MSDchem:]
synonym: "C4H5NO3" RELATED FORMULA [ChEBI:]
xref: MSDchem:DAS "MSDchem"
relationship: is_substituent_group_from CHEBI:17364
is_a: CHEBI:32470
relationship: is_enantiomer_of CHEBI:29958
relationship: is_conjugate_acid_of CHEBI:29962

[Term]
id: CHEBI:32483
name: glutamic acid residue
synonym: "glutamic residue" EXACT [JCBN:]
synonym: "glutamic acid residue" EXACT [JCBN:]
synonym: "glutamyl" EXACT [ChEBI:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18237
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" EXACT [MSDchem:]
synonym: "-D-Glu-" EXACT [JCBN:]
synonym: "D-glutamic acid residue" EXACT [JCBN:]
synonym: "D-Glu" EXACT [JCBN:]
synonym: "DGlu" EXACT [JCBN:]
synonym: "D-glutamic residue" EXACT [JCBN:]
synonym: "D-glutamyl" EXACT [ChEBI:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
xref: MSDchem:DGL "MSDchem"
is_a: CHEBI:32483
relationship: is_enantiomer_of CHEBI:29972
relationship: is_conjugate_acid_of CHEBI:29974
relationship: is_substituent_group_from CHEBI:15966

[Term]
id: CHEBI:32503
name: phenylalanine residue
synonym: "phenylalanine residue" EXACT [JCBN:]
synonym: "C9H9NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:28044

[Term]
id: CHEBI:29996
name: D-phenylalanine residue
synonym: "D-Phe" EXACT [JCBN:]
synonym: "DPhe" EXACT [JCBN:]
synonym: "-D-Phe-" EXACT [JCBN:]
synonym: "D-phenylalanyl" RELATED [ChEBI:]
synonym: "D-phenylalanine" RELATED [RESID:]
synonym: "D-phenylalanine residue" EXACT [JCBN:]
synonym: "C9H9NO" RELATED FORMULA [RESID:]
xref: RESID:AA0194 "RESID"
is_a: CHEBI:32503
relationship: is_enantiomer_of CHEBI:29997
relationship: is_substituent_group_from CHEBI:16998

[Term]
id: CHEBI:32535
name: histidine residue
synonym: "histidine base residue" EXACT [JCBN:]
synonym: "histidyl" RELATED [ChEBI:]
synonym: "histidine residue" EXACT [JCBN:]
synonym: "C6H7N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:27570
relationship: is_conjugate_base_of CHEBI:32536

[Term]
id: CHEBI:29980
name: D-histidine residue
synonym: "-D-His-" EXACT [JCBN:]
synonym: "D-histidyl" RELATED [ChEBI:]
synonym: "D-histidine residue" EXACT [JCBN:]
synonym: "D-histidine base residue" EXACT [JCBN:]
synonym: "D-His" EXACT [ChEBI:]
synonym: "DHis" EXACT [ChEBI:]
synonym: "C6H7N3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32535
relationship: is_enantiomer_of CHEBI:29979
relationship: is_substituent_group_from CHEBI:27947
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
relationship: is_substituent_group_from CHEBI:24898

[Term]
id: CHEBI:30010
name: D-isoleucine residue
synonym: "D-Ile" EXACT [JCBN:]
synonym: "-D-Ile-" EXACT [JCBN:]
synonym: "D-isoleucine residue" EXACT [JCBN:]
synonym: "DIle" EXACT [JCBN:]
synonym: "D-isoleucyl" RELATED [ChEBI:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32615
relationship: is_enantiomer_of CHEBI:30009
relationship: is_substituent_group_from CHEBI:27730

[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
relationship: is_substituent_group_from CHEBI:25017

[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" EXACT [JCBN:]
synonym: "-D-Leu-" EXACT [JCBN:]
synonym: "D-Leu" EXACT [JCBN:]
synonym: "C6H11NO" RELATED FORMULA [RESID:]
xref: RESID:AA0197 "RESID"
is_a: CHEBI:32630
relationship: is_enantiomer_of CHEBI:30006
relationship: is_substituent_group_from CHEBI:28225

[Term]
id: CHEBI:32568
name: lysine residue
synonym: "lysine base residue" EXACT [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
relationship: is_substituent_group_from CHEBI:25094

[Term]
id: CHEBI:29968
name: D-lysine residue
synonym: "D-Lys" EXACT [JCBN:]
synonym: "D-lysine residue" EXACT [JCBN:]
synonym: "-D-Lys-" EXACT [JCBN:]
synonym: "D-lysine base residue" EXACT [JCBN:]
synonym: "DLys" EXACT [JCBN:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32568
relationship: is_enantiomer_of CHEBI:29967
relationship: is_conjugate_base_of CHEBI:29970
relationship: is_substituent_group_from CHEBI:16855

[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
relationship: is_substituent_group_from CHEBI:22653

[Term]
id: CHEBI:50349
name: D-asparagine residue
alt_id: CHEBI:29957
alt_id: CHEBI:42123
synonym: "DAsn" EXACT [JCBN:]
synonym: "D-Asn" EXACT [JCBN:]
synonym: "-D-Asn-" EXACT [JCBN:]
synonym: "D-asparagine" RELATED [RESID:]
synonym: "D-asparagine residue" EXACT [JCBN:]
synonym: "D-asparaginyl" RELATED [ChEBI:]
synonym: "D-ASPARAGINE" EXACT [MSDchem:]
synonym: "C4H6N2O2" RELATED FORMULA [RESID:]
xref: RESID:AA0196 "RESID"
xref: MSDchem:DSG "MSDchem"
is_a: CHEBI:32664
relationship: is_enantiomer_of CHEBI:50347
relationship: is_substituent_group_from CHEBI:28159

[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
relationship: is_substituent_group_from CHEBI:26271

[Term]
id: CHEBI:30018
name: D-proline residue
synonym: "D-proline residue" EXACT [JCBN:]
synonym: "D-prolyl" RELATED [ChEBI:]
synonym: "D-Pro" EXACT [JCBN:]
synonym: "DPro" EXACT [JCBN:]
synonym: "-D-Pro-" EXACT [JCBN:]
synonym: "C5H7NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32874
relationship: is_enantiomer_of CHEBI:50342
relationship: is_substituent_group_from CHEBI:16313

[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
relationship: is_substituent_group_from CHEBI:28300

[Term]
id: CHEBI:48097
name: D-glutamine residue
alt_id: CHEBI:30012
alt_id: CHEBI:41984
synonym: "D-glutamine residue" EXACT [JCBN:]
synonym: "D-Gln" EXACT [JCBN:]
synonym: "D-glutaminyl" RELATED [ChEBI:]
synonym: "DGln" EXACT [JCBN:]
synonym: "-D-Gln-" EXACT [JCBN:]
synonym: "D-GLUTAMINE" EXACT [MSDchem:]
synonym: "C5H8N2O2" RELATED FORMULA [ChEBI:]
xref: MSDchem:DGN "MSDchem"
is_a: CHEBI:32677
relationship: is_enantiomer_of CHEBI:30011
relationship: is_substituent_group_from CHEBI:17061

[Term]
id: CHEBI:32700
name: arginine residue
synonym: "arginine base residue" EXACT [JCBN:]
synonym: "arginine residue" EXACT [JCBN:]
synonym: "arginyl" RELATED [ChEBI:]
synonym: "C6H12N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:29016
relationship: is_conjugate_base_of CHEBI:32699

[Term]
id: CHEBI:29953
name: D-arginine residue
synonym: "D-arginine base residue" EXACT [JCBN:]
synonym: "D-Arg" EXACT [JCBN:]
synonym: "DArg" EXACT [JCBN:]
synonym: "D-arginine residue" EXACT [JCBN:]
synonym: "D-arginyl" RELATED [ChEBI:]
synonym: "-D-Arg-" EXACT [JCBN:]
synonym: "C6H12N4O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32700
relationship: is_enantiomer_of CHEBI:29952
relationship: is_substituent_group_from CHEBI:15816
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
relationship: is_substituent_group_from CHEBI:17822

[Term]
id: CHEBI:29998
name: D-serine residue
synonym: "D-Ser" EXACT [JCBN:]
synonym: "D-serine residue" EXACT [JCBN:]
synonym: "-D-Ser-" EXACT [JCBN:]
synonym: "D-seryl" RELATED [ChEBI:]
synonym: "D-serine" RELATED [RESID:]
synonym: "DSer" EXACT [JCBN:]
synonym: "C3H5NO2" RELATED FORMULA [RESID:]
xref: RESID:AA0195 "RESID"
is_a: CHEBI:32848
relationship: is_enantiomer_of CHEBI:29999
relationship: is_substituent_group_from CHEBI:16523

[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
relationship: is_substituent_group_from CHEBI:26986

[Term]
id: CHEBI:30014
name: D-threonine residue
synonym: "D-threonine residue" EXACT [JCBN:]
synonym: "DThr" EXACT [ChEBI:]
synonym: "-D-Thr-" EXACT [JCBN:]
synonym: "D-threonyl" RELATED [ChEBI:]
synonym: "D-Thr" EXACT [JCBN:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32835
relationship: is_enantiomer_of CHEBI:30013
relationship: is_substituent_group_from CHEBI:16398

[Term]
id: CHEBI:32757
name: selenocysteine residue
synonym: "selenocysteine acid residue" EXACT [JCBN:]
synonym: "selenocysteine residue" EXACT [JCBN:]
synonym: "selenocysteinyl" RELATED [ChEBI:]
synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:9093
relationship: is_conjugate_acid_of CHEBI:32758

[Term]
id: CHEBI:30002
name: D-selenocysteine residue
synonym: "D-selenocysteinyl" RELATED [ChEBI:]
synonym: "DSec" EXACT [JCBN:]
synonym: "-D-Sec-" EXACT [JCBN:]
synonym: "D-selenocysteine acid residue" EXACT [JCBN:]
synonym: "D-Sec" EXACT [JCBN:]
synonym: "D-selenocysteine residue" EXACT [JCBN:]
synonym: "C3H5NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32757
relationship: is_enantiomer_of CHEBI:30000
relationship: is_substituent_group_from CHEBI:30001
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
relationship: is_substituent_group_from CHEBI:27266

[Term]
id: CHEBI:50328
name: D-valine residue
alt_id: CHEBI:30016
alt_id: CHEBI:42118
synonym: "DVal" EXACT [JCBN:]
synonym: "-D-Val-" EXACT [JCBN:]
synonym: "D-Val" EXACT [JCBN:]
synonym: "D-valyl" RELATED [ChEBI:]
synonym: "D-valine residue" EXACT [JCBN:]
synonym: "D-VALINE" EXACT [MSDchem:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
xref: MSDchem:DVA "MSDchem"
is_a: CHEBI:32861
relationship: is_enantiomer_of CHEBI:30015
relationship: is_substituent_group_from CHEBI:27477

[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
relationship: is_substituent_group_from CHEBI:27897

[Term]
id: CHEBI:29955
name: D-tryptophan residue
synonym: "D-Trp" EXACT [JCBN:]
synonym: "DTrp" EXACT [JCBN:]
synonym: "D-tryptophyl" RELATED [ChEBI:]
synonym: "D-tryptophan" RELATED [RESID:]
synonym: "-D-Trp-" EXACT [JCBN:]
synonym: "D-tryptophan residue" EXACT [JCBN:]
synonym: "C11H10N2O" RELATED FORMULA [RESID:]
xref: RESID:AA0198 "RESID"
is_a: CHEBI:32732
relationship: is_enantiomer_of CHEBI:29954
relationship: is_substituent_group_from CHEBI:16296

[Term]
id: CHEBI:32789
name: tyrosine residue
synonym: "tyrosine residue" EXACT [JCBN:]
synonym: "tyrosine acid residue" EXACT [JCBN:]
synonym: "tyrosyl" RELATED [ChEBI:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:18186

[Term]
id: CHEBI:29976
name: D-tyrosine residue
synonym: "DTyr" EXACT [JCBN:]
synonym: "D-tyrosine residue" EXACT [JCBN:]
synonym: "D-tyrosyl" RELATED [ChEBI:]
synonym: "D-Tyr" EXACT [JCBN:]
synonym: "D-tyrosine acid residue" EXACT [JCBN:]
synonym: "C9H9NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32789
relationship: is_enantiomer_of CHEBI:46858
relationship: is_substituent_group_from CHEBI:28479

[Term]
id: CHEBI:35416
name: alpha-amino-acid residue anion
synonym: "alpha-amino-acid residue anions" EXACT [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(-)-" EXACT [ChEBI:]
synonym: "Tyr(-)" EXACT [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32790
relationship: is_enantiomer_of CHEBI:29978

[Term]
id: CHEBI:29978
name: D-tyrosinate residue
synonym: "D-tyrosinate residue" EXACT [JCBN:]
synonym: "D-Tyr(-)" EXACT [ChEBI:]
synonym: "C9H8NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32790
relationship: is_enantiomer_of CHEBI:29977

[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(-)" EXACT [ChEBI:]
synonym: "D-Sec(-)" EXACT [ChEBI:]
synonym: "-D-Sec(-)-" EXACT [ChEBI:]
synonym: "D-selenocysteinate residue" EXACT [JCBN:]
synonym: "C3H4NOSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32758
relationship: is_enantiomer_of CHEBI:30003
relationship: is_conjugate_base_of CHEBI:30002

[Term]
id: CHEBI:35415
name: alpha-amino-acid residue cation
synonym: "alpha-amino-acid residue cations" EXACT [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:35417
name: alpha-amino-acid residue radical
synonym: "alpha-amino-acid residue radicals" EXACT [ChEBI:]
is_a: CHEBI:33710

[Term]
id: CHEBI:35848
name: alloisoleucine residue
synonym: "alloisoleucyl" EXACT [ChEBI:]
synonym: "alloisoleucine residue" EXACT [JCBN:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:22359

[Term]
id: CHEBI:30007
name: D-alloisoleucine residue
synonym: "D-alloisoleucine residue" EXACT [JCBN:]
synonym: "D-allo-isoleucine" EXACT [RESID:]
synonym: "D-alloisoleucyl" EXACT [ChEBI:]
synonym: "C6H11NO" RELATED FORMULA [RESID:]
xref: RESID:AA0192 "RESID"
is_a: CHEBI:35848
relationship: is_substituent_group_from CHEBI:20899
relationship: is_enantiomer_of CHEBI:30008

[Term]
id: CHEBI:30008
name: L-alloisoleucine residue
synonym: "L-alloisoleucine residue" EXACT [JCBN:]
synonym: "L-alloisoleucyl" EXACT [ChEBI:]
synonym: "C6H11NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35848
relationship: is_substituent_group_from CHEBI:43433
relationship: is_enantiomer_of CHEBI:30007

[Term]
id: CHEBI:37629
name: desmosine residue
synonym: "C24H32N5O8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:37628

[Term]
id: CHEBI:46928
name: ornithine residue
synonym: "C5H10N2O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18257
is_a: CHEBI:33710

[Term]
id: CHEBI:44571
name: L-ornithine residue
synonym: "Orn" RELATED [JCBN:]
synonym: "L-ornithyl" RELATED [ChEBI:]
synonym: "-Orn-" EXACT [JCBN:]
synonym: "C5H10N2O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15729
is_a: CHEBI:46928

[Term]
id: CHEBI:30652
name: 5-oxo-L-proline residue
synonym: "PYROGLUTAMIC ACID" RELATED [MSDchem:]
synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [RESID:]
synonym: "5-oxo-L-prolyl" EXACT [ChEBI:]
synonym: "Glp-" EXACT [JCBN:]
synonym: "<Glu-" EXACT [JCBN:]
synonym: "[(2S)-5-oxopyrrolidin-2-yl]carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6NO2" RELATED FORMULA [ChEBI:]
xref: RESID:AA0031 "RESID"
xref: MSDchem:PCA "MSDchem"
xref: MSDchem:5HP "MSDchem"
relationship: is_substituent_group_from CHEBI:18183
is_a: CHEBI:33710

[Term]
id: CHEBI:53015
name: N(6)-carboxymethyl-L-lysine residue
synonym: "C8H14N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33710
relationship: is_substituent_group_from CHEBI:53014

[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
relationship: is_substituent_group_from CHEBI:9068

[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" EXACT [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" EXACT [ChEBI:]
synonym: "(Glc)1 (GlcNAc)2 (Man)8 (Asn)1" EXACT [KEGG GLYCAN:]
synonym: "C74H122N4O57" RELATED FORMULA [ChEBI:]
xref: SUBMITTER:G11960 "KEGG GLYCAN"
is_a: CHEBI:50860
is_a: CHEBI:59108
is_a: CHEBI:18154

[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" EXACT [ChEBI:]
synonym: "(Glc)1(GlcNAc)2(Man)9(Asn)1" EXACT [KEGG GLYCAN:]
synonym: "C80H132N4O62" RELATED FORMULA [ChEBI:]
xref: SUBMITTER:G00010 "KEGG GLYCAN"
is_a: CHEBI:59108
is_a: CHEBI:18154

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C88H148N4O67" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](CC(=O)N[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]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]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]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(C)=O" EXACT SMILES [ChEBI:]
xref: SUBMITTER:G00171 "KEGG GLYCAN"
is_a: CHEBI:59108
is_a: CHEBI:18154

[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" EXACT [ChEBI:]
synonym: "(Glc)3(GlcNAc)2(Man)9(Asn)1" EXACT [KEGG GLYCAN:]
synonym: "C94H158N4O72" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](CC(=O)N[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]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]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](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(C)=O" EXACT SMILES [ChEBI:]
xref: SUBMITTER:G00009 "KEGG GLYCAN"
is_a: CHEBI:18154
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" EXACT [ChEBI:]
synonym: "(GlcNAc)2(Man)5(Asn)1" EXACT [ChEBI:]
synonym: "C50H82N4O37" RELATED FORMULA [ChEBI:]
xref: SUBMITTER:G00012 "KEGG GLYCAN"
is_a: CHEBI:59108
is_a: CHEBI:50699

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C68H112N4O52" RELATED FORMULA [ChEBI:]
xref: SUBMITTER:G04485 "KEGG GLYCAN"
is_a: CHEBI:59108
is_a: CHEBI:18154

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C76H128N4O57" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](CC(=O)N[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]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]4O)[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](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](O)[C@H]1NC(C)=O)C(C)=O" EXACT SMILES [ChEBI:]
xref: SUBMITTER:G01813 "KEGG GLYCAN"
is_a: CHEBI:18154
is_a: CHEBI:59108

[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" EXACT [ChEBI:]
synonym: "C-terminal residue" EXACT IUPAC_NAME [IUPAC:]
synonym: "C-terminal amino-acid residue" EXACT [IUPAC:]
synonym: "carboxyl-terminal residue" EXACT [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" EXACT [ChEBI:]
synonym: "N-terminal amino-acid residues" EXACT [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" EXACT [ChEBI:]
synonym: "procollagen amino-acid residues" EXACT [ChEBI:]
synonym: "procollagen amino acid residue" EXACT [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:51807
name: procollagen 5-hydroxy-L-lysine
alt_id: CHEBI:14890
alt_id: CHEBI:8441
synonym: "(2S,5R)- 5-hydroxy-L-lysine-[procollagen]" EXACT [IUBMB:]
synonym: "procollagen 5-hydroxy-L-lysine" EXACT [IUBMB:]
synonym: "Procollagen L-erythro-5-hydroxy-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "Procollagen 5-hydroxy-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C7H13N3O3" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C01211 "KEGG COMPOUND"
is_a: CHEBI:51808
relationship: is_conjugate_base_of CHEBI:58867
is_a: CHEBI:24661

[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:43082
alt_id: CHEBI:14923
alt_id: CHEBI:8557
synonym: "1'-methyl-L-histidine" EXACT [RESID:]
synonym: "4-METHYL-HISTIDINE" EXACT [MSDchem:]
synonym: "[protein]-N(tele)-methyl-L-histidine" EXACT [UniProt:]
synonym: "Protein Ntau-methyl-L-histidine" EXACT [KEGG COMPOUND:]
synonym: "C7H9N3O" RELATED FORMULA [ChEBI:]
xref: RESID:AA0317 "RESID"
xref: MSDchem:HIC "MSDchem"
xref: KEGG COMPOUND:C04087 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:57750
relationship: is_substituent_group_from CHEBI:50599
is_a: CHEBI:33708

[Term]
id: CHEBI:45522
name: O-phospho-L-serine residue
synonym: "O-phosphono-L-serine" RELATED [MSDchem:]
synonym: "PHOSPHOSERINE" EXACT [MSDchem:]
synonym: "C3H6NO5P" RELATED FORMULA [ChEBI:]
xref: MSDchem:SEP "MSDchem"
relationship: is_substituent_group_from CHEBI:15811
is_a: CHEBI:33708

[Term]
id: CHEBI:41834
name: L-2,4-diaminobutyric acid residue
synonym: "2,4-DIAMINOBUTYRIC ACID" EXACT [MSDchem:]
synonym: "C4H8N2O" RELATED FORMULA [ChEBI:]
xref: MSDchem:DAB "MSDchem"
relationship: is_substituent_group_from CHEBI:48950
is_a: CHEBI:33708

[Term]
id: CHEBI:16692
name: diphthamide residue
alt_id: CHEBI:7994
alt_id: CHEBI:14757
alt_id: CHEBI:41889
synonym: "2'-[3-carboxamido-3-(trimethylammonio)propyl]-L-histidine" EXACT [RESID:]
synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidyl" EXACT [ChEBI:]
synonym: "Peptide diphthamide" EXACT [KEGG COMPOUND:]
synonym: "peptide diphthamide" EXACT [UniProt:]
synonym: "{3-[4-(2-AMINO-2-CARBOXY-ETHYL)-1H-IMIDAZOL-2-YL]-1-CARBAMOYL-PROPYL}-TRIMETHYL-AMMONIUM" EXACT [MSDchem:]
synonym: "C13H22N5O2" RELATED FORMULA [ChEBI:]
xref: RESID:AA0040 "RESID"
xref: KEGG COMPOUND:C02872 "KEGG COMPOUND"
xref: MSDchem:DDE "MSDchem"
relationship: is_substituent_group_from CHEBI:15949
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" EXACT [MSDchem:]
synonym: "2-methylalanine residue" EXACT [ChEBI:]
synonym: "ALPHA-AMINOISOBUTYRIC ACID" EXACT [MSDchem:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
xref: MSDchem:AIB "MSDchem"
relationship: is_substituent_group_from CHEBI:27971
is_a: CHEBI:33708

[Term]
id: CHEBI:41121
name: (3S)-3-hydroxy-L-aspartic acid residue
synonym: "(3S)-3-hydroxy-L-aspartic acid" RELATED [MSDchem:]
synonym: "BETA-HYDROXYASPARTIC ACID" EXACT [MSDchem:]
synonym: "C4H5NO4" RELATED FORMULA [ChEBI:]
xref: MSDchem:BHD "MSDchem"
relationship: is_substituent_group_from CHEBI:10696
is_a: CHEBI:33708

[Term]
id: CHEBI:42155
name: 3-amino-L-alanine residue
synonym: "DIAMMINOPROPANOIC ACID" EXACT [MSDchem:]
synonym: "C3H6N2O" RELATED FORMULA [ChEBI:]
xref: MSDchem:DPP "MSDchem"
relationship: is_substituent_group_from CHEBI:16303
is_a: CHEBI:33708

[Term]
id: CHEBI:30020
name: D-selenomethionine residue
synonym: "D-selenomethionyl" EXACT [ChEBI:]
synonym: "DSem" EXACT [JCBN:]
synonym: "D-Sem" EXACT [JCBN:]
synonym: "D-selenomethionine residue" EXACT [JCBN:]
synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30022
relationship: is_enantiomer_of CHEBI:30019
is_a: CHEBI:33708

[Term]
id: CHEBI:49185
name: N(6)-carboxy-L-lysine residue
alt_id: CHEBI:49184
alt_id: CHEBI:43694
synonym: "N6-carboxylysine" EXACT [UniProt:]
synonym: "C7H12N2O3" RELATED FORMULA [ChEBI:]
xref: RESID:AA0114 "RESID"
xref: MSDchem:KCX_LL "MSDchem"
relationship: is_substituent_group_from CHEBI:43575
is_a: CHEBI:33708

[Term]
id: CHEBI:48230
name: diphthine residue
synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidyl" EXACT [ChEBI:]
synonym: "C13H21N4O3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18054
is_a: CHEBI:33708

[Term]
id: CHEBI:30019
name: L-selenomethionine residue
synonym: "L-selenomethionyl" EXACT [ChEBI:]
synonym: "L-selenomethionine residue" EXACT [JCBN:]
synonym: "Sem" EXACT [JCBN:]
synonym: "C5H9NOSe" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30021
relationship: is_enantiomer_of CHEBI:30020
is_a: CHEBI:33708

[Term]
id: CHEBI:40545
name: L-alpha-aminobutyric acid residue
relationship: is_substituent_group_from CHEBI:35619
relationship: is_enantiomer_of CHEBI:40550
is_a: CHEBI:33708

[Term]
id: CHEBI:15989
name: L-methionine S-oxide residue
alt_id: CHEBI:14938
alt_id: CHEBI:8536
synonym: "L-methionine S-oxide residue" EXACT [UniProt:]
synonym: "Protein L-methionine S-oxide" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
synonym: "C6H10N2O3SR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03895 "KEGG COMPOUND"
relationship: is_substituent_group_from CHEBI:17016
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" EXACT [MSDchem:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
xref: MSDchem:SME "MSDchem"
relationship: is_substituent_group_from CHEBI:49032
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" EXACT [MSDchem:]
synonym: "C5H9NO2S" RELATED FORMULA [ChEBI:]
xref: MSDchem:MHO "MSDchem"
relationship: is_substituent_group_from CHEBI:49031
is_a: CHEBI:15989
relationship: is_conjugate_base_of CHEBI:58699

[Term]
id: CHEBI:43903
name: N(pros)-methyl-L-histidine residue
synonym: "N1-METHYLATED HISTIDINE" EXACT [MSDchem:]
synonym: "3'-methyl-L-histidine" EXACT [RESID:]
synonym: "C7H9N3O" RELATED FORMULA [ChEBI:]
xref: MSDchem:MHS "MSDchem"
xref: RESID:AA0073 "RESID"
relationship: is_substituent_group_from CHEBI:27596
is_a: CHEBI:33708

[Term]
id: CHEBI:40550
name: D-alpha-aminobutyric acid residue
relationship: is_substituent_group_from CHEBI:28797
relationship: is_enantiomer_of CHEBI:40545
is_a: CHEBI:33708

[Term]
id: CHEBI:35258
name: glyco-amino acid
synonym: "glyco-amino acids" EXACT [ChEBI:]
synonym: "glyco-amino acid" EXACT [ChEBI:]
is_a: CHEBI:33709
is_a: CHEBI:23008

[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-26,35,38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTMMCWJNQNKACG-YKFVXHLWDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01212 "KEGG COMPOUND"
xref: Beilstein:8249201 "Beilstein Registry Number"
is_a: CHEBI:35258
relationship: has_functional_parent CHEBI:17882


[Term]
id: CHEBI:35269
name: N-glycosyl amino acid
synonym: "N-glycosyl amino acids" EXACT [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" EXACT [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:7385
alt_id: CHEBI:11206
alt_id: CHEBI:691
alt_id: CHEBI:12641
alt_id: CHEBI:19031
alt_id: CHEBI:21835
def: "A glucosaminylamine that has formula C12H21N3O8." []
synonym: "2-acetamido-N-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" EXACT [ChEBI:]
synonym: "2-acetamido-N(1)-L-beta-aspartyl-2-deoxy-beta-D-glucopyranosylamine" EXACT [JCBN:]
synonym: "N(4)-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Acetamido-1-N-(4'-L-aspartyl)-2-deoxy-beta-D-glucopyranosylamine" EXACT [ChemIDplus:]
synonym: "N-Acetylglucosaminylasparagine" EXACT [ChemIDplus:]
synonym: "beta-N-acetylglucosaminyl-L-asparagine" EXACT [JCBN:]
synonym: "2-Acetamido-1-(beta-L-aspartamido)-1,2-dideoxy-beta-D-glucose" EXACT [ChemIDplus:]
synonym: "AADG" EXACT [ChemIDplus:]
synonym: "N4-(Acetyl-beta-D-glucosaminyl)asparagine" EXACT [KEGG COMPOUND:]
synonym: "N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine" EXACT [KEGG COMPOUND:]
synonym: "1-beta-Aspartyl-N-acetyl-D-glucosaminylamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14-15,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTTRPBWEMMPYSW-IRLPWKHUDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2776-93-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04540 "KEGG COMPOUND"
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" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJQSMIOYQFKYHY-CBYHMZHIDA" EXACT 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" EXACT [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" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)propanoic acid" EXACT [IUPAC:]
synonym: "O-(alpha-D-mannopyranosyl)-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Man-ser" EXACT [ChEBI:]
synonym: "O-Mannopyranosyl-L-serine" EXACT [ChemIDplus:]
synonym: "3-O-(alpha-D-mannopyranosyl)-L-serine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGTOXWOVJAONKK-GQCIZZNHDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:5439876 "Beilstein Registry Number"
xref: ChemIDplus:78609-14-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "O-Man-thr" EXACT [ChemIDplus:]
synonym: "O-Mannopyranosyl-L-threonine" EXACT [ChemIDplus:]
synonym: "O-alpha-D-mannopyranosyl-L-threonine" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-(alpha-D-mannopyranosyloxy)butanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHIKRLNYEAMDOC-WOOIUXFSDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78609-12-8 "CAS Registry Number"
xref: Beilstein:5442330 "Beilstein Registry Number"
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 fructosamine that has formula C12H24N2O7." []
synonym: "Fructosyl-lysine" EXACT [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" EXACT [IUPAC:]
synonym: "Fructose lysine" EXACT [ChemIDplus:]
synonym: "epsilon-Fructoselysine" EXACT [ChemIDplus:]
synonym: "C12H24N2O7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFSYFTQDGRDJNV-CGEPTIAYDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2420179 "Beilstein Registry Number"
xref: ChemIDplus:21291-40-7 "CAS Registry Number"
is_a: CHEBI:24103
is_a: CHEBI:35258

[Term]
id: CHEBI:24108
name: fructosylglycine
def: "A fructosamine that has formula C8H15NO7." []
synonym: "Fructosyl-glycine" EXACT [ChemIDplus:]
synonym: "Fructoseglycine" EXACT [ChemIDplus:]
synonym: "Fructose glycine" EXACT [ChemIDplus:]
synonym: "N-(1-deoxy-D-fructos-1-yl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-[(carboxymethyl)amino]-1-deoxy-D-fructose" EXACT [IUPAC:]
synonym: "C8H15NO7" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CNCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGUYJMQMTNJNFS-BHQPIJJVDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4429-05-4 "CAS Registry Number"
xref: Beilstein:2417529 "Beilstein Registry Number"
is_a: CHEBI:24103
is_a: CHEBI:35258

[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" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylmuramoyl-Ala" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICMUIFDBEVJCQA-JOKOXXJYDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02999 "KEGG COMPOUND"
is_a: CHEBI:35258

[Term]
id: CHEBI:28616
name: carbamic acid
alt_id: CHEBI:305744
alt_id: CHEBI:44573
alt_id: CHEBI:3386
alt_id: CHEBI:22504
alt_id: CHEBI:23002
def: "An amino acid that has formula CH3NO2." []
synonym: "Carbamidsaeure" EXACT [ChEBI:]
synonym: "Aminoameisensaeure" EXACT [ChEBI:]
synonym: "carbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CARBAMIC ACID" EXACT [MSDchem:]
synonym: "Carbamic acid" EXACT [KEGG COMPOUND:]
synonym: "Carbamate" EXACT [KEGG COMPOUND:]
synonym: "Aminoformic acid" EXACT [KEGG COMPOUND:]
synonym: "CH3NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXDHJXZQYSOELW-TULZNQERCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:130345 "Gmelin Registry Number"
xref: Beilstein:1734754 "Beilstein Registry Number"
xref: MSDchem:OUT "MSDchem"
xref: KEGG COMPOUND:C01563 "KEGG COMPOUND"
xref: KEGG COMPOUND:463-77-4 "CAS Registry Number"
xref: ChemIDplus:463-77-4 "CAS Registry Number"
is_a: CHEBI:33709
relationship: is_conjugate_acid_of CHEBI:13941

[Term]
id: CHEBI:37017
name: carboxyamino group
synonym: "HOOC-NH-" EXACT [IUPAC:]
synonym: "carboxyamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH-COOH" EXACT [IUPAC:]
synonym: "CH2NO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28616
is_a: CHEBI:24433

[Term]
id: CHEBI:45379
name: methylcarbamic acid
alt_id: CHEBI:38464
alt_id: CHEBI:45374
synonym: "Monomethyl carbamate" EXACT [ChemIDplus:]
synonym: "methylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylcarbamate" EXACT [ChemIDplus:]
synonym: "C2H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFEJKYYYVXYMMS-JLSKMEETCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6414-57-9 "CAS Registry Number"
xref: Beilstein:1738994 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28616

[Term]
id: CHEBI:2653
name: aminocarb
def: "A carbamate ester that has formula C11H16N2O2." []
synonym: "Matacil" EXACT [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)-m-tolyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "4-(dimethylamino)-3-methylphenyl N-methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Dimethylamino)-3-cresyl methylcarbamate" EXACT [NIST Chemistry WebBook:]
synonym: "Aminocarb" EXACT [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)-3-methylphenol methyl carbamate" EXACT [NIST Chemistry WebBook:]
synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1ccc(N(C)C)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMIDOCRTMDIQIJ-XWKXFZRBCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2808681 "Beilstein Registry Number"
xref: ChemIDplus:2032-59-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:2032-59-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11071 "KEGG COMPOUND"
xref: KEGG COMPOUND:2032-59-9 "CAS Registry Number"
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:38462
relationship: has_functional_parent CHEBI:45379
relationship: has_role CHEBI:33904
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:34556
name: bendiocarb
alt_id: CHEBI:543169
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" EXACT [KEGG COMPOUND:]
synonym: "2,3-Isopropylidenedioxyphenyl methylcarbamate" EXACT [NIST Chemistry WebBook:]
synonym: "2,2-dimethyl-4-(methylcarbamoyloxy)-1,3-benzodioxole" EXACT [ChEBI:]
synonym: "C11H13NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1cccc2OC(C)(C)Oc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEGGRYVFLWGFHI-XWKXFZRBCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22781-23-3 "CAS Registry Number"
xref: Beilstein:1315404 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14433 "KEGG COMPOUND"
xref: KEGG COMPOUND:22781-23-3 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_functional_parent CHEBI:45379
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:3390
name: carbaryl
alt_id: CHEBI:166028
def: "A carbamate ester that has formula C12H11NO2." []
synonym: "Carbaryl" EXACT [KEGG COMPOUND:]
synonym: "naphthalen-1-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbaril" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-1-naphthyl carbamate" EXACT [ChemIDplus:]
synonym: "1-Naphthalenol, methylcarbamate" EXACT [ChemIDplus:]
synonym: "1-Naphthyl N-methylcarbamate" EXACT [ChEBI:]
synonym: "N-Methyl-alpha-naphthylurethan" EXACT [ChemIDplus:]
synonym: "1-Naphthalenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "Sevin" EXACT [ChemIDplus:]
synonym: "alpha-Naphthyl N-methylcarbamate" EXACT [ChEBI:]
synonym: "C12H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVXBEEMKQHEXEN-NDKGDYFDCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:63-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07491 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:63-25-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_functional_parent CHEBI:45379
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:35219

[Term]
id: CHEBI:38483
name: ethiofencarb
alt_id: CHEBI:569662
def: "A carbamate ester that has formula C11H15NO2S." []
synonym: "2-[(ethylsulfanyl)methyl]phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-((Ethylthio)methyl)phenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "alpha-Ethylthio-o-tolyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "2-((Ethylthio)methyl)phenol methylcarbamate" EXACT [ChemIDplus:]
synonym: "Croneton" EXACT [ChemIDplus:]
synonym: "alpha-(Ethylthio)-o-tolyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:]
synonym: "CCSCc1ccccc1OC(=O)NC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEZNVIYQEUHLNI-XWKXFZRBCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29973-13-5 "CAS Registry Number"
xref: Beilstein:2973224 "Beilstein Registry Number"
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:38487
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:34304
name: fenobucarb
alt_id: CHEBI:481697
def: "A carbamate ester that has formula C12H17NO2." []
synonym: "BPMC" EXACT [KEGG COMPOUND:]
synonym: "2-(butan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylcarbamic acid o-sec-butylphenyl ester" EXACT [ChemIDplus:]
synonym: "2-(1-methylpropyl)phenyl methylcarbamate" EXACT [IUPAC:]
synonym: "2-sec-Butylphenyl N-methylcarbamate" EXACT [KEGG COMPOUND:]
synonym: "Fenobucarb" EXACT [KEGG COMPOUND:]
synonym: "2-sec-Butylphenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "C12H17NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)c1ccccc1OC(=O)NC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIRFUJHNVNOBMY-NDKGDYFDCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3766-81-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14425 "KEGG COMPOUND"
xref: Beilstein:2052332 "Beilstein Registry Number"
xref: KEGG COMPOUND:3766-81-2 "CAS Registry Number"
xref: ChemIDplus:3766-81-2 "CAS Registry Number"
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:34303
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:24527

[Term]
id: CHEBI:38491
name: formetanate
def: "A carbamate ester that has formula C11H15N3O2." []
synonym: "3-{[(dimethylamino)methylidene]amino}phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N'-(m-Hydroxyphenyl)-N,N-dimethylformamidine methylcarbamate ester" EXACT [ChemIDplus:]
synonym: "C11H15N3O2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cccc(c1)N=CN(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMFNNCGOSPBBAD-XWKXFZRBCF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:22259-30-9 "CAS Registry Number"
xref: ChemIDplus:22259-30-9 "CAS Registry Number"
xref: Beilstein:2807600 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:45379
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:38493
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38505
name: isoprocarb
def: "A carbamate ester that has formula C11H15NO2." []
synonym: "o-Isopropylphenol methylcarbamate" EXACT [ChemIDplus:]
synonym: "2-(1-Methylethyl)phenol methylcarbamate" EXACT [ChemIDplus:]
synonym: "2-(propan-2-yl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-isopropylphenyl methylcarbamate" EXACT [IUPAC:]
synonym: "N-Methyl-2-isopropylphenylcarbam" EXACT [NIST Chemistry WebBook:]
synonym: "o-Cumenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "2-(1-Methylethyl)phenyl methylcarbamate" EXACT [NIST Chemistry WebBook:]
synonym: "o-Cumenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "o-Isopropylphenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "o-Isopropylphenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "C11H15NO2" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)Oc1ccccc1C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBSJMKIUCUGGNG-XWKXFZRBCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2631-40-5 "CAS Registry Number"
xref: Beilstein:1875020 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:38506
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38508
name: methiocarb
def: "A carbamate ester that has formula C11H15NO2S." []
synonym: "4-Methylthio-3,5-dimethylphenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "4-Methylmercapto-3,5-xylyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylthio-3,5-xylyl methylcarbamate" EXACT [NIST Chemistry WebBook:]
synonym: "4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-Dimethyl-4-(methylthio)phenol methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "C11H15NO2S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cc(C)c(SC)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFBPRJGDJKVWAH-XWKXFZRBCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2032-65-7 "CAS Registry Number"
xref: Beilstein:1881431 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:38509
relationship: has_role CHEBI:33904
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289

[Term]
id: CHEBI:6835
name: methomyl
def: "A carbamate ester that has formula C5H10N2O2S." []
synonym: "1-(Methylthio)ethylideneamino methylcarbamate" EXACT [ChemIDplus:]
synonym: "1-(Methylthio)acetaldehyde O-methylcarbamoyloxime" EXACT [ChemIDplus:]
synonym: "methyl N-(methylcarbamoyloxy)ethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-Methyl N-(methylcarbamoyloxy)thioacetimidate" EXACT [ChemIDplus:]
synonym: "Methomyl" EXACT [KEGG COMPOUND:]
synonym: "Methomyl lannate" EXACT [NIST Chemistry WebBook:]
synonym: "Lannate" EXACT [ChemIDplus:]
synonym: "N-(((methylamino)carbonyl)oxy)ethanimidothioic acid methyl ester" EXACT [ChemIDplus:]
synonym: "C5H10N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)ON=C(C)SC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHXUZOCRWCRNSJ-BRMMOCHJCG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16752-77-5 "CAS Registry Number"
xref: ChemIDplus:16752-77-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11196 "KEGG COMPOUND"
xref: Beilstein:2042050 "Beilstein Registry Number"
xref: KEGG COMPOUND:16752-77-5 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:38534
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:25491

[Term]
id: CHEBI:38548
name: thiodicarb
def: "An organic sulfide that has formula C10H18N4O4S3." []
synonym: "Bismethomyl thioether" EXACT [ChemIDplus:]
synonym: "dimethyl N,N'-[sulfanediylbis(carbamoyloxy)]diethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'-(Thiobis((methylimino)carbonyloxy))bisethanimidothioic acid dimethyl ester" EXACT [ChemIDplus:]
synonym: "C10H18N4O4S3" RELATED FORMULA [ChemIDplus:]
synonym: "CSC(C)=NOC(=O)NSNC(=O)ON=C(C)SC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAKXBZPQTXCKRR-WYCIUFAECT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2015026 "Beilstein Registry Number"
xref: ChemIDplus:59669-26-0 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
relationship: has_functional_parent CHEBI:6835
is_a: CHEBI:16385
is_a: CHEBI:23003
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33904

[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" EXACT [ChemIDplus:]
synonym: "m-Cresyl ester of N-methylcarbamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "m-Methylphenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "Dicresyl N-methylcarbamate" EXACT [NIST Chemistry WebBook:]
synonym: "Metacrate" EXACT [ChemIDplus:]
synonym: "3-Tolyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "m-Cresyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "3-Methylphenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "3-Tolyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "m-Cresyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "m-Tolyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "Methylcarbamic acid m-tolyl ester" EXACT [ChemIDplus:]
synonym: "C9H11NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cccc(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOEYXMAFNDNNED-KZFATGLACZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2045865 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1129-41-5 "CAS Registry Number"
xref: ChemIDplus:1129-41-5 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:17231
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38539
name: oxamyl
def: "A carbamate ester that has formula C7H13N3O3S." []
synonym: "2-Dimethylamino-1-(methylthio)glyoxal O-methylcarbamoylmonoxime" EXACT [NIST Chemistry WebBook:]
synonym: "Dioxamyl" EXACT [ChemIDplus:]
synonym: "N',N'-dimethyl-N-((methylcarbamoyl)oxy)-1-methylthio-oxamimidic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "S-Methyl 1-(dimethylcarbamoyl)-N-((methylcarbamoyl)oxy)thioformimidate" EXACT [ChemIDplus:]
synonym: "N,N-Dimethyl-alpha-methylcarbamoyloxyimino-alpha-(methylthio)acetamide" EXACT [NIST Chemistry WebBook:]
synonym: "2-(Dimethylamino)-N-(((methylamino)carbonyl)oxy)-2-oxoethanimidothioic acid methyl ester" EXACT [ChemIDplus:]
synonym: "C7H13N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CNC(=O)ON=C(SC)C(=O)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZAUOCCYDRDERY-FZOZFQFYCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2050910 "Beilstein Registry Number"
xref: ChemIDplus:23135-22-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:23135-22-0 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45379
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:35444
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:34938
name: propoxur
alt_id: CHEBI:543153
alt_id: CHEBI:567687
def: "A carbamate ester that has formula C11H15NO3." []
synonym: "Aprocarb" EXACT [KEGG COMPOUND:]
synonym: "2-Isopropoxyphenyl N-methylcarbamate" EXACT [KEGG COMPOUND:]
synonym: "2-(propan-2-yloxy)phenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Isopropoxyphenyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "2-(1-methylethoxy)phenyl methylcarbamate" EXACT [IUPAC:]
synonym: "Propoxur" EXACT [KEGG COMPOUND:]
synonym: "Baygon" EXACT [ChemIDplus:]
synonym: "C11H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1ccccc1OC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISRUGXGCCGIOQO-XWKXFZRBCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:114-26-1 "CAS Registry Number"
xref: ChemIDplus:114-26-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:114-26-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14334 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:38547
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:35048
name: xylylcarb
def: "A carbamate ester that has formula C10H13NO2." []
synonym: "Methylcarbamic acid 3,4-xylyl ester" EXACT [ChemIDplus:]
synonym: "Meobal" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dimethylphenol methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,4-Dimethylphenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "Xylylcarb" EXACT [KEGG COMPOUND:]
synonym: "3,4-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dimethylphenyl methylcarbamate" EXACT [KEGG COMPOUND:]
synonym: "3,4-Xylyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "C10H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1ccc(C)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13NO2/c1-7-4-5-9(6-8(7)2)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCJYTPVNMWIZCG-WXRBYKJCCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2425-10-7 "CAS Registry Number"
xref: ChemIDplus:2425-10-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:2425-10-7 "CAS Registry Number"
xref: Beilstein:2047375 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14579 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_functional_parent CHEBI:45379
relationship: has_functional_parent CHEBI:39839
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38571
name: XMC
def: "A carbamate ester that has formula C10H13NO2." []
synonym: "3,5-Xylenol, methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-Xylyl methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-Xmc" EXACT [ChemIDplus:]
synonym: "3,5-Dimethylphenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-Xylenyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "3,5-Xylyl N-methylcarbamate" EXACT [ChemIDplus:]
synonym: "N-Methyl-3,5-xylyl carbamate" EXACT [ChemIDplus:]
synonym: "3,5-dimethylphenyl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylcarbamic acid 3,5-xylyl ester" EXACT [ChemIDplus:]
synonym: "C10H13NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)Oc1cc(C)cc(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVQODEWAPZVVBU-WXRBYKJCCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2655-14-3 "CAS Registry Number"
xref: ChemIDplus:2655-14-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:45379
relationship: has_role CHEBI:38461
is_a: CHEBI:23003
relationship: has_role CHEBI:38462
relationship: has_functional_parent CHEBI:38572
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38544
name: dimethylcarbamic acid
alt_id: CHEBI:395525
synonym: "N,N-dimethylcarbamic acid" EXACT [ChEBI:]
synonym: "dimethylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-4(2)3(5)6/h1-2H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWLVWMUCHSLGSU-JSWHHWTPCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1920740 "Beilstein Registry Number"
xref: ChemIDplus:7260-94-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28616

[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" EXACT [ChemIDplus:]
synonym: "Pirimicarb" EXACT [KEGG COMPOUND:]
synonym: "C11H18N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFGYUFNIOHWBOB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:23103-98-2 "CAS Registry Number"
xref: Beilstein:663442 "Beilstein Registry Number"
xref: ChemIDplus:23103-98-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11079 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:38544
relationship: has_role CHEBI:33286
is_a: CHEBI:38338

[Term]
id: CHEBI:16698
name: cyanamide
alt_id: CHEBI:188898
alt_id: CHEBI:41585
alt_id: CHEBI:23418
alt_id: CHEBI:3967
alt_id: CHEBI:14036
def: "A nitrile that has formula CH2N2." []
synonym: "NH2CN" EXACT [ChEBI:]
synonym: "H2N-C#N" EXACT [ChEBI:]
synonym: "cyanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CYANAMIDE" EXACT [MSDchem:]
synonym: "Cyanamide" EXACT [KEGG COMPOUND:]
synonym: "Carbodiimide" EXACT [KEGG COMPOUND:]
synonym: "cyanamide" EXACT [UniProt:]
synonym: "CH2N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2N2/c2-1-3/h2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZMCDFZZKTWFGF-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:784 "Gmelin Registry Number"
xref: MSDchem:CNN "MSDchem"
xref: ChemIDplus:420-04-2 "CAS Registry Number"
xref: ChEBI:c0597 "UM-BBD compID"
xref: KEGG COMPOUND:C01566 "KEGG COMPOUND"
xref: KEGG COMPOUND:420-04-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28616
is_a: CHEBI:18379

[Term]
id: CHEBI:148635
name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidenecyanamide
alt_id: CHEBI:45154
is_a: CHEBI:38823
is_a: CHEBI:24436
relationship: has_functional_parent CHEBI:16698

[Term]
id: CHEBI:23003
name: carbamate ester
def: "An ester of carbamic acid." []
synonym: "carbamate esters" EXACT [ChEBI:]
synonym: "carbamates" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:28616

[Term]
id: CHEBI:17967
name: urethane
alt_id: CHEBI:552538
alt_id: CHEBI:27225
alt_id: CHEBI:9892
alt_id: CHEBI:15295
def: "A carbamate ester that has formula C3H7NO2." []
synonym: "ethyl carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamic acid ethyl ester" EXACT [ChEBI:]
synonym: "Ethyl carbamate" EXACT [KEGG COMPOUND:]
synonym: "Urethane" EXACT [KEGG COMPOUND:]
synonym: "urethane" EXACT [UniProt:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOYRKODLDBILNP-LGEMBHMGCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01537 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-79-6 "CAS Registry Number"
is_a: CHEBI:23003
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:35812
name: oxfendazole
alt_id: CHEBI:163952
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" EXACT [ChemIDplus:]
synonym: "OFDZ" EXACT [ChemIDplus:]
synonym: "5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole" EXACT [ChemIDplus:]
synonym: "Fenbendazole sulfoxide" EXACT [ChEBI:]
synonym: "(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester" EXACT [ChemIDplus:]
synonym: "C15H13N3O3S" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEZZFPOZAYTVHN-CUNFQGHECW" EXACT InChIKey [ChEBI:]
xref: Beilstein:761290 "Beilstein Registry Number"
xref: ChemIDplus:53716-50-0 "CAS Registry Number"
relationship: has_role CHEBI:35444
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" EXACT [ChemIDplus:]
synonym: "carbamic acid, vinyl ester" EXACT [ChemIDplus:]
synonym: "vinyl carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)OC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO2/c1-2-6-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVLANIHJQRZTPY-LGEMBHMGCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15805-73-9 "CAS Registry Number"
xref: ChemIDplus:1921122 "Beilstein Registry Number"
is_a: CHEBI:23003

[Term]
id: CHEBI:4868
name: estramustine
alt_id: CHEBI:553536
alt_id: CHEBI:581207
def: "A 17beta-hydroxy steroid that has formula C23H31Cl2NO3." []
synonym: "estramustina" EXACT INN [ChEBI:]
synonym: "Estradiol 3-(N,N-bis(2-chloroethyl)carbamate)" EXACT [ChemIDplus:]
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)" EXACT [ChemIDplus:]
synonym: "estramustine" RELATED INN [ChEBI:]
synonym: "Estramustine" EXACT [KEGG COMPOUND:]
synonym: "estramustinum" EXACT INN [ChEBI:]
synonym: "C23H31Cl2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc4cc(OC(=O)N(CCCl)CCCl)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRPJXPJMRWBBIH-RBRWEJTLBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5637599 "Beilstein Registry Number"
xref: Patent:BE646319 "Patent"
xref: KEGG DRUG:D04066 "KEGG DRUG"
xref: DrugBank:DB01196 "DrugBank"
xref: ChemIDplus:2998-57-4 "CAS Registry Number"
xref: LIPID MAPS:LMST02010038 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11228 "KEGG COMPOUND"
xref: Patent:US3299104 "Patent"
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:23003
relationship: has_role CHEBI:35610
is_a: CHEBI:35343
relationship: has_role CHEBI:22333

[Term]
id: CHEBI:7514
name: neostigmine
alt_id: CHEBI:114126
synonym: "CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALWKGYPQUAPLQC-UHFFFAOYAL" EXACT 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" EXACT [ChemIDplus:]
synonym: "5-(propylthio)-2-carbomethoxyaminobenzimidazole" EXACT [ChemIDplus:]
synonym: "Albenza" EXACT [ChemIDplus:]
synonym: "Eskazole" EXACT [ChemIDplus:]
synonym: "(5-(propylthio)-1H-benzimidazol-2-yl)carbamic acid methyl ester" EXACT [ChemIDplus:]
synonym: "O-methyl N-(5-(propylthio)-2-benzimidazolyl)carbamate" EXACT [ChemIDplus:]
synonym: "Proftril" EXACT [ChemIDplus:]
synonym: "methyl [5-(propylsulfanyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zentel" EXACT [ChemIDplus:]
synonym: "Albendazole" EXACT [KEGG COMPOUND:]
synonym: "C12H15N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXHWSAZORRCQMX-YENFCIRVCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:752696 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01779 "KEGG COMPOUND"
xref: KEGG COMPOUND:54965-21-8 "CAS Registry Number"
xref: ChemIDplus:54965-21-8 "CAS Registry Number"
is_a: CHEBI:23003
is_a: CHEBI:22715

[Term]
id: CHEBI:16959
name: albendazole S-oxide
alt_id: CHEBI:22287
alt_id: CHEBI:2546
alt_id: CHEBI:13752
alt_id: CHEBI:599835
def: "A sulfoxide that has formula C12H15N3O3S." []
synonym: "methyl [5-(propylsulfinyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-albendazole sulfoxide" EXACT [ChemIDplus:]
synonym: "albendazole sulfoxide" EXACT [ChemIDplus:]
synonym: "Ricobendazole" EXACT [ChemIDplus:]
synonym: "albendazole oxide" EXACT [ChemIDplus:]
synonym: "Rycobendazole" EXACT [ChemIDplus:]
synonym: "Albendazole S-oxide" EXACT [KEGG COMPOUND:]
synonym: "C12H15N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXTGHWHFYNYFFV-YENFCIRVCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:677664 "Beilstein Registry Number"
xref: ChemIDplus:54029-12-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02809 "KEGG COMPOUND"
is_a: CHEBI:35813
relationship: has_functional_parent CHEBI:16664

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXTGHWHFYNYFFV-ZKYFMBQKDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16959
relationship: is_enantiomer_of CHEBI:38950

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXTGHWHFYNYFFV-CRXPKFSRDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16959
relationship: is_enantiomer_of CHEBI:40763

[Term]
id: CHEBI:40050
name: amprenavir
alt_id: CHEBI:288377
alt_id: CHEBI:422026
alt_id: CHEBI:40043
alt_id: CHEBI:305877
alt_id: CHEBI:2684
alt_id: CHEBI:117347
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" EXACT [ChemIDplus:]
synonym: "Agenerase" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMARZQAQMVYCKC-RGRKSSPIDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:161814-49-9 "CAS Registry Number"
xref: Beilstein:10126027 "Beilstein Registry Number"
xref: KEGG DRUG:D00894 "KEGG DRUG"
xref: KEGG COMPOUND:C08086 "KEGG COMPOUND"
xref: KEGG COMPOUND:161814-49-9 "CAS Registry Number"
is_a: CHEBI:47020
relationship: has_role CHEBI:35660
is_a: CHEBI:35358
relationship: has_role CHEBI:36044
is_a: CHEBI:23003

[Term]
id: CHEBI:10100
name: zafirlukast
alt_id: CHEBI:121523
def: "An indole that has formula C31H33N3O6S." []
synonym: "Accolate" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "4-(5-cyclopentyloxycarbonylamino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-N-o-tolylsulfonylbenzamide" EXACT [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" EXACT [ChemIDplus:]
synonym: "C31H33N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEEZWCHGZNKEEK-MJHPXVFFCO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00411 "KEGG DRUG"
xref: KEGG COMPOUND:107753-78-6 "CAS Registry Number"
xref: ChemIDplus:107753-78-6 "CAS Registry Number"
xref: Beilstein:3641829 "Beilstein Registry Number"
xref: DrugBank:DB00549 "DrugBank"
xref: KEGG COMPOUND:C07206 "KEGG COMPOUND"
is_a: CHEBI:24828
is_a: CHEBI:23003
is_a: CHEBI:35358

[Term]
id: CHEBI:2555
name: aldicarb
alt_id: CHEBI:245458
def: "A carbamate ester that has formula C7H14N2O2S." []
synonym: "2-Methyl-2-(methylthio)propanal, O-((methylamino)carbonyl)oxime" EXACT [ChemIDplus:]
synonym: "Aldicarb" EXACT [KEGG COMPOUND:]
synonym: "2-Methyl-2-(methylthio)propionaldehyde O-(methylcarbamoyl)oxime" EXACT [ChemIDplus:]
synonym: "2-methyl-N-[(methylcarbamoyl)oxy]-2-(methylsulfanyl)propan-1-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E)-2-Methyl-1-(([(methylamino)carbonyl]oxy)imino)-2-(methylsulfanyl)propane" EXACT [NIST Chemistry WebBook:]
synonym: "C7H14N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)O\\N=C\\C(C)(C)SC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGLZXHRNAYXIBU-RVKZGWQMDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2046931 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11015 "KEGG COMPOUND"
xref: KEGG COMPOUND:116-06-3 "CAS Registry Number"
xref: ChemIDplus:116-06-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:116-06-3 "CAS Registry Number"
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:25491

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMAUQNJOSOMMHI-JXAWBTAJBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83130-01-2 "CAS Registry Number"
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:25491

[Term]
id: CHEBI:3014
name: benfuracarb
def: "A 1-benzofuran that has formula C20H30N2O5S." []
synonym: "Aminofuracarb" EXACT [ChemIDplus:]
synonym: "N-(((((2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy)carbonyl)methylamino)thio)-N-(1-methylethyl)-beta-alanine, ethyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYZBOYWSHKHDMT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:82560-54-1 "CAS Registry Number"
xref: KEGG COMPOUND:82560-54-1 "CAS Registry Number"
xref: Beilstein:8347990 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11073 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
is_a: CHEBI:38830
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38465
name: butocarboxim
def: "A carbamate ester that has formula C7H14N2O2S." []
synonym: "N-(methylcarbamoyloxy)-3-(methylsulfanyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Afiline" EXACT [ChemIDplus:]
synonym: "3-(Methylthio)-2-butanone O-((methylamino)carbonyl)oxime" EXACT [ChemIDplus:]
synonym: "(2E)-2-(([(Methylamino)carbonyl]oxy)imino)-3-(methylsulfanyl)butane" EXACT [NIST Chemistry WebBook:]
synonym: "Butocarboxime" EXACT [ChemIDplus:]
synonym: "3-(Methylthio)-2-butanone O-(methylcarbamoyl)oxime" EXACT [ChemIDplus:]
synonym: "C7H14N2O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)O\\N=C(\\C)C(C)SC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5-/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFNPDDSJBGRXLW-MGRUMOMHDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34681-10-2 "CAS Registry Number"
xref: Beilstein:2087348 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_functional_parent CHEBI:38469
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:22153

[Term]
id: CHEBI:38470
name: butoxycarboxim
def: "A carbamate ester that has formula C7H14N2O4S." []
synonym: "3-(Methylsulfonyl)-2-butanone O-((methylamino)carbonyl)oxime" EXACT [ChemIDplus:]
synonym: "N-(methylcarbamoyloxy)-3-(methanesulfonyl)butan-2-imine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Mesylbutanone O-methylcarbamoyloxime" EXACT [ChemIDplus:]
synonym: "Butoxycarboxime" EXACT [ChEBI:]
synonym: "3-(Methylsulfonyl)-2-butanone O-(methylcarbamoyl)oxime" EXACT [ChemIDplus:]
synonym: "C7H14N2O4S" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)ON=C(C)C(C)S(C)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N2O4S/c1-5(6(2)14(4,11)12)9-13-7(10)8-3/h6H,1-4H3,(H,8,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTJBHIROCMPUKL-FZOZFQFYCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34681-23-7 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:34611
name: carbofuran
alt_id: CHEBI:165000
def: "A 1-benzofuran that has formula C12H15NO3." []
synonym: "2,2-Dimethyl-2,3-dihydro-7-benzofuranyl N-methylcarbamate" EXACT [KEGG COMPOUND:]
synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydro-2,2-dimethylbenzofuran-7-yl methylcarbamate" EXACT [ChemIDplus:]
synonym: "Furadan" EXACT [ChemIDplus:]
synonym: "Carbofuran" EXACT [KEGG COMPOUND:]
synonym: "C12H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)Oc1cccc2CC(C)(C)Oc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUEPRVBVGDRKAG-NDKGDYFDCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8312603 "Beilstein Registry Number"
xref: KEGG COMPOUND:1563-66-2 "CAS Registry Number"
xref: ChemIDplus:1563-66-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1563-66-2 "CAS Registry Number"
xref: Beilstein:1428746 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14291 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
is_a: CHEBI:38830
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289
relationship: has_role CHEBI:25491

[Term]
id: CHEBI:27953
name: physostigmine
alt_id: CHEBI:109277
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" EXACT [KEGG DRUG:]
synonym: "Physostol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIJVFDBKTWXHHD-GFWSYVERDM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00196 "KEGG DRUG"
xref: ChemIDplus:57-64-7 "CAS Registry Number"
xref: DrugBank:DB00981 "DrugBank"
xref: Beilstein:91230 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06535 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-47-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "butyl 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl sulfanediylbis(methylcarbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deltanit" EXACT [ChemIDplus:]
synonym: "Butyl 2,3-dihydro-2,2-dimethylbenzofuran-7-yl N,N-dimethyl-N,N-thiodicarbamate" EXACT [ChemIDplus:]
synonym: "C18H26N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAWJXYBZNNRMNO-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8396473 "Beilstein Registry Number"
xref: ChemIDplus:65907-30-4 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
is_a: CHEBI:38830
relationship: has_role CHEBI:33286

[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" EXACT [ChemIDplus:]
synonym: "C11H15NO2" RELATED FORMULA [ChemIDplus:]
xref: ChemIDplus:12407-86-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:23003
relationship: has_role CHEBI:38461
relationship: has_role CHEBI:33286
relationship: has_part CHEBI:38893
relationship: has_part CHEBI:38894

[Term]
id: CHEBI:38718
name: mecarbam
def: "An organothiophosphate insecticide that has formula C10H20NO5PS2." []
synonym: "O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDZVHQGXVXPNAI-KZFATGLACK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2595-54-2 "CAS Registry Number"
xref: Beilstein:1888011 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
is_a: CHEBI:23003

[Term]
id: CHEBI:38476
name: carbosulfan
def: "A 1-benzofuran that has formula C20H32N2O3S." []
synonym: "Dibutylaminosulfenylcarbofuran" EXACT [ChemIDplus:]
synonym: "2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl]methylcarbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32N2O3S" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLQUFIHWVLZVTJ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:55285-14-8 "CAS Registry Number"
xref: ChemIDplus:55285-14-8 "CAS Registry Number"
xref: Beilstein:1397995 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:38461
is_a: CHEBI:38830
is_a: CHEBI:23003
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:25491

[Term]
id: CHEBI:38893
name: 2,3,5-trimethylphenyl methylcarbamate
synonym: "CNC(=O)Oc1cc(C)cc(C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYOKZHDTNBDPOB-XWKXFZRBCT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:38570
is_a: CHEBI:23003

[Term]
id: CHEBI:38894
name: 3,4,5-trimethylphenyl methylcarbamate
synonym: "CNC(=O)Oc1cc(C)c(C)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUQAUAIUNJIIEP-XWKXFZRBCS" EXACT 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" EXACT [IUPAC:]
synonym: "capecitabine" RELATED INN [KEGG DRUG:]
synonym: "capecitabinum" EXACT INN [ChEBI:]
synonym: "5'-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xeloda" EXACT 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" EXACT [ChemIDplus:]
synonym: "Capecitabin" EXACT [ChEBI:]
synonym: "(1-(5-Deoxy-beta-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl)-carbamic acid pentyl ester" EXACT [KEGG COMPOUND:]
synonym: "capecitabina" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAGWJHPBXLXJQN-WSDNTSAQDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12650 "KEGG COMPOUND"
xref: KEGG COMPOUND:154361-50-9 "CAS Registry Number"
xref: KEGG DRUG:D01223 "KEGG DRUG"
xref: ChemIDplus:154361-50-9 "CAS Registry Number"
xref: DrugBank:DB01101 "DrugBank"
is_a: CHEBI:23003
is_a: CHEBI:37143
is_a: CHEBI:23524
relationship: has_role CHEBI:35610

[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:415611
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
alt_id: CHEBI:39882
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:456252
name: 2,6-dimethylphenyl 2-\{3,5-dimethoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino\}pyrimidin-4-yl-(2,4-dimethoxyphenyl)carbamate
alt_id: CHEBI:39621
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:232821
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
alt_id: CHEBI:40430
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" EXACT [ChemIDplus:]
synonym: "6-Chloro-3-(hydroxymethyl)-2-benzoxazolinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6ClNO3/c9-5-1-2-6-7(3-5)13-8(12)10(6)4-11/h1-3,11H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYDBIEBVVJRJRV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1111149 "Beilstein Registry Number"
xref: ChemIDplus:2275-07-2 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone" EXACT [NIST Chemistry WebBook:]
synonym: "S-[(6-chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate" EXACT [IUPAC:]
synonym: "Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester" EXACT [ChemIDplus:]
synonym: "C12H15ClNO4PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)SCn1c2ccc(Cl)cc2oc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOUNQDKNJZEDEP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2310-17-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11028 "KEGG COMPOUND"
xref: Beilstein:694650 "Beilstein Registry Number"
xref: ChemIDplus:2310-17-0 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
is_a: CHEBI:25705
is_a: CHEBI:23003
is_a: CHEBI:51548

[Term]
id: CHEBI:46414
name: (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
alt_id: CHEBI:46413
alt_id: CHEBI:42890
alt_id: CHEBI:519358
is_a: CHEBI:47783
is_a: CHEBI:23003
is_a: CHEBI:35358

[Term]
id: CHEBI:445157
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
alt_id: CHEBI:39911
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: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-\{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino\}-1-benzyl-2-hydroxypropyl]carbamate
alt_id: CHEBI:39487
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30,34-35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGMTVMSJTCIQMF-QZRUNORDDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47790
relationship: has_functional_parent CHEBI:44976
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" EXACT [Patent:]
synonym: "C15H20N2O6" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)OC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIPSJKHEYTWZBQ-WYUMXYHSCB" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
relationship: has_functional_parent CHEBI:48496
is_a: CHEBI:23003
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:45895

[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" EXACT [Patent:]
synonym: "C23H22F3NO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWUNPFVHATZKFE-COYVLJPMDC" EXACT InChIKey [ChEBI:]
xref: Patent:US2007060645 "Patent"
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:48390
relationship: has_functional_parent CHEBI:48528

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=URJWULOCTKFAJI-HXTKINSTCG" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45895

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQLPKBXBGUTNSE-HXTKINSTCO" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
is_a: CHEBI:23003
relationship: has_functional_parent CHEBI:45895
relationship: has_functional_parent CHEBI:17123

[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" EXACT [Patent:]
synonym: "C15H22N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc(N)cc1)NC(=O)OC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUSXEIQYCSXKPN-HCKMINDGCI" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
relationship: has_functional_parent CHEBI:28044
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:45895
is_a: CHEBI:23003

[Term]
id: CHEBI:202385
name: 4-chlorophenyl methyl\{trans-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl\}carbamate
alt_id: CHEBI:47642
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: "(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" EXACT [ChemIDplus:]
synonym: "CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBAMYLESEROLINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJMJXTWMGXRFOM-DOKWRSLADA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:154619-51-9 "CAS Registry Number"
is_a: CHEBI:38785
relationship: has_functional_parent CHEBI:48845
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:187483
name: benzyl [(1S)-1-\{[2-(\{2-[(1S)-1-\{[(benzyloxy)carbonyl]amino\}-3-methylbutyl]-1,3-thiazol-4-yl\}carbonyl)hydrazino]carbonyl\}-3-methylbutyl]carbamate
alt_id: CHEBI:43489
is_a: CHEBI:35363
is_a: CHEBI:38418
is_a: CHEBI:23003

[Term]
id: CHEBI:49203
name: torcetrapib
alt_id: CHEBI:617982
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMSGWTNRGKRWGS-NQIIRXRSBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:262352-17-0 "CAS Registry Number"
xref: KEGG DRUG:D06195 "KEGG DRUG"
is_a: CHEBI:26513
is_a: CHEBI:23003
relationship: has_role CHEBI:35821
is_a: CHEBI:37143
relationship: has_role CHEBI:49205

[Term]
id: CHEBI:3015
name: benomyl
alt_id: CHEBI:250887
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" EXACT [ChemIDplus:]
synonym: "Benlate" EXACT [KEGG COMPOUND:]
synonym: "1-(Butylcarbamoyl)-2-benzimidazol-methylcarbamat" EXACT [ChemIDplus:]
synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIOXQFHNBCKOKP-KJQBJTEXCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10896 "KEGG COMPOUND"
xref: KEGG COMPOUND:17804-35-2 "CAS Registry Number"
xref: Beilstein:825455 "Beilstein Registry Number"
relationship: has_role CHEBI:35443
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" EXACT [NIST Chemistry WebBook:]
synonym: "4-chloro-2-butynyl 3-chlorophenylcarbamate" EXACT [NIST Chemistry WebBook:]
synonym: "C11H9Cl2NO2" RELATED FORMULA [ChEBI:]
synonym: "ClCC#CCOC(=O)Nc1cccc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCOQHIWZJUDQIC-YHMJCDSICI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:101-27-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:101-27-9 "CAS Registry Number"
xref: ChemIDplus:2376181 "Beilstein Registry Number"
is_a: CHEBI:23003
relationship: has_role CHEBI:24527
relationship: has_functional_parent CHEBI:52496

[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)" EXACT [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 bisdimethylcarbamate" EXACT [ChEBI:]
synonym: "terbutaline bis(dimethylcarbamate)" EXACT [ChEBI:]
synonym: "Bambuterol" EXACT [ChEMBL:]
synonym: "C18H29N3O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANZXOIAKUNOVQU-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:81732-65-2 "CAS Registry Number"
xref: KEGG DRUG:D07377 "KEGG DRUG"
xref: Beilstein:8158052 "Beilstein Registry Number"
xref: Patent:US4419364 "Patent"
xref: DrugBank:DB01408 "DrugBank"
xref: Patent:EP43807 "Patent"
xref: ChemIDplus:81732-65-2 "CAS Registry Number"
is_a: CHEBI:23003
relationship: has_role CHEBI:35522
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:35523
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:35524
is_a: CHEBI:25990
relationship: has_functional_parent CHEBI:9449

[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)" EXACT [ChemIDplus:]
synonym: "(R)-terbutaline bisdimethylcarbamate" EXACT [ChEBI:]
synonym: "(R)-terbutaline bis(dimethylcarbamate)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANZXOIAKUNOVQU-HNNXBMFYBV" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01408 "DrugBank"
is_a: CHEBI:553827
relationship: is_enantiomer_of CHEBI:59180

[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)" EXACT [ChEBI:]
synonym: "(S)-terbutaline bisdimethylcarbamate" EXACT [ChEBI:]
synonym: "(S)-5-(2-(tert-butylamino)-1-hydroxyethyl)-m-phenylene bis(dimethylcarbamate)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANZXOIAKUNOVQU-OAHLLOKOBE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01408 "DrugBank"
is_a: CHEBI:553827
relationship: is_enantiomer_of CHEBI:59179

[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" EXACT [ChEBI:]
synonym: "Carisoprodol" EXACT [KEGG COMPOUND:]
synonym: "N-isopropy-2-methyl-2-propyl-1,3-propanediol dicarbamate" EXACT [ChEBI:]
synonym: "isopropyl meprobamate" EXACT [ChemIDplus:]
synonym: "(+-)-2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" EXACT [ChemIDplus:]
synonym: "(1-methylethyl)carbamic acid 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester" EXACT [ChemIDplus:]
synonym: "2-methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate" EXACT [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" EXACT [ChEMBL:]
synonym: "C12H24N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)(COC(N)=O)COC(=O)NC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFZCIYFFPZCNJE-BDCRCPFKCQ" EXACT InChIKey [ChEBI:]
xref: Patent:US2937119 "Patent"
xref: DrugBank:DB00395 "DrugBank"
xref: KEGG COMPOUND:C07927 "KEGG COMPOUND"
xref: ChemIDplus:78-44-4 "CAS Registry Number"
xref: Beilstein:1791537 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:78-44-4 "CAS Registry Number"
xref: KEGG COMPOUND:78-44-4 "CAS Registry Number"
xref: KEGG DRUG:D00768 "KEGG DRUG"
xref: ChEMBL:14521410 "PubMed citation"
xref: ChEMBL:17725338 "PubMed citation"
is_a: CHEBI:23003
relationship: has_role CHEBI:51371

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFZCIYFFPZCNJE-VLAWAVAEDF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00395 "DrugBank"
is_a: CHEBI:3419
relationship: is_enantiomer_of CHEBI:59336

[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" EXACT [ChEBI:]
synonym: "carisoprodolum" RELATED INN [ChemIDplus:]
synonym: "C12H24N2O4" RELATED FORMULA [ChEBI:]
synonym: "CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFZCIYFFPZCNJE-DDMSFZFDDK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00395 "DrugBank"
is_a: CHEBI:3419
relationship: is_enantiomer_of CHEBI:59334

[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" EXACT [MSDchem:]
synonym: "C5H10N2O2" RELATED FORMULA [MSDchem:]
synonym: "OC(=O)N1CCNCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFIOZSIHFNEKFF-FZOZFQFYCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:115888 "Beilstein Registry Number"
xref: MSDchem:BZP "MSDchem"
relationship: has_functional_parent CHEBI:28616
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHLXDWGVSYMXPL-OUPKUJKXDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15667 "KEGG COMPOUND"
is_a: CHEBI:37292
relationship: has_functional_parent CHEBI:28616
relationship: is_conjugate_acid_of CHEBI:58730

[Term]
id: CHEBI:52496
name: phenylcarbamic acid
def: "An amino acid that has formula C7H7NO2." []
synonym: "Phenylcarbamidsaeure" EXACT [ChemIDplus:]
synonym: "phenylcarbamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbanilsaeure" EXACT [ChemIDplus:]
synonym: "Carbanilic acid" EXACT [ChemIDplus:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWXJULSLLONQHY-BGGKNDAXCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:501-82-6 "CAS Registry Number"
xref: Beilstein:2802524 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28616
is_a: CHEBI:33709

[Term]
id: CHEBI:35931
name: delta-amino acid
synonym: "delta-amino acids" EXACT [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:15887
name: 5-aminopentanoic acid
alt_id: CHEBI:12111
alt_id: CHEBI:146456
alt_id: CHEBI:2037
alt_id: CHEBI:20549
def: "A compound comprising a pentanoic acid root with an amino substituent at C-5." []
synonym: "5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-n-valeric acid" EXACT [ChEBI:]
synonym: "delta-Amino-n-valeric acid" EXACT [ChemIDplus:]
synonym: "5-Aminopentanoate" EXACT [KEGG COMPOUND:]
synonym: "5-Aminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "5-Aminovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJMDCOVWQOJGCB-QDQILVOLCV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01100040 "LIPID MAPS instance"
xref: CiteXplore:10930630 "PubMed citation"
xref: KEGG COMPOUND:C00431 "KEGG COMPOUND"
xref: KEGG COMPOUND:660-88-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35931

[Term]
id: CHEBI:17549
name: 5-aminolevulinic acid
alt_id: CHEBI:120917
alt_id: CHEBI:2034
alt_id: CHEBI:20547
def: "A delta-amino acid that has formula C5H9NO3." []
synonym: "5-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminolevulinic acid" EXACT [ChemIDplus:]
synonym: "delta-aminolevulinic acid" EXACT [ChemIDplus:]
synonym: "5-Aminolevulinate" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-4-oxovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-4-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGXJTSGNIOSYLO-FZOZFQFYCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1759139 "Beilstein Registry Number"
xref: KEGG COMPOUND:106-60-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00430 "KEGG COMPOUND"
xref: ChemIDplus:106-60-5 "CAS Registry Number"
is_a: CHEBI:35931
is_a: CHEBI:35950
relationship: is_conjugate_acid_of CHEBI:12109
relationship: has_functional_parent CHEBI:45630

[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" EXACT [ChEBI:]
synonym: "(S)-5-amino-3-oxo-hexanoic acid" EXACT [UniProt:]
synonym: "(S)-5-Amino-3-oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)CC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAASBXNEOGMQHS-KTSMJGPSDU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060173 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03656 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:47881
is_a: CHEBI:35931
relationship: is_tautomer_of CHEBI:58523

[Term]
id: CHEBI:49268
name: 5-amino-2-oxopentanoic acid
def: "A delta-amino acid that has formula C5H9NO3." []
synonym: "5-amino-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-amino-2-oxovaleric acid" EXACT [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NCCCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWHGMFYTDQEALD-FZOZFQFYCH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060169 "LIPID MAPS instance"
xref: Beilstein:1754668 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17418
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "6-Amino-2-oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "6-amino-2-oxohexanoic acid" EXACT [UniProt:]
synonym: "2-oxo-6-aminocaproate" EXACT [ChEBI:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWENQMVPLJAMAE-BGGKNDAXCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1756646 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03239 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35910
is_a: CHEBI:35958

[Term]
id: CHEBI:16586
name: 6-aminohexanoic acid
alt_id: CHEBI:40458
alt_id: CHEBI:2171
alt_id: CHEBI:227755
def: "A compound comprising hexanoic acid with an amino substituent at position C-6." []
synonym: "EACA" EXACT [NIST Chemistry WebBook:]
synonym: "acido aminocaproico" EXACT INN [ChemIDplus:]
synonym: "acidum aminocaproicum" EXACT INN [ChemIDplus:]
synonym: "Aminocaproic acid" EXACT [ChemIDplus:]
synonym: "Caproamin" EXACT BRAND_NAME [ChEBI:]
synonym: "6-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-aminohexanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Epsicaprom" EXACT BRAND_NAME [DrugBank:]
synonym: "acide aminocaproque" EXACT INN [ChemIDplus:]
synonym: "epsilon-aminocaproic acid" EXACT [NIST Chemistry WebBook:]
synonym: "6-AMINOHEXANOIC ACID" EXACT [MSDchem:]
synonym: "6-Aminocaproic acid" EXACT [KEGG COMPOUND:]
synonym: "Epsilcapramine" EXACT [KEGG COMPOUND:]
synonym: "6-Aminohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLXKOJJOQWFEFD-FZOZFQFYCD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:60-32-2 "CAS Registry Number"
xref: DrugBank:DB00513 "DrugBank"
xref: Beilstein:906872 "Beilstein Registry Number"
xref: KEGG DRUG:D00160 "KEGG DRUG"
xref: ChemIDplus:1319-82-0 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: ChemIDplus:60-32-2 "CAS Registry Number"
xref: Gmelin:101724 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01100035 "LIPID MAPS instance"
xref: MSDchem:ACA "MSDchem"
xref: KEGG COMPOUND:C02378 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-32-2 "CAS Registry Number"
is_a: CHEBI:35958
relationship: has_functional_parent CHEBI:30776
relationship: has_role CHEBI:48675
relationship: has_role CHEBI:50248

[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" EXACT [ChEBI:]
synonym: "Dnp-aminocaproic acid" EXACT [ChemIDplus:]
synonym: "Dnp-epsilon-aminocaproate" EXACT [ChemIDplus:]
synonym: "6-[(2,4-dinitrophenyl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNP-Cap" EXACT [ChEBI:]
synonym: "6-N-(2,4-Dinitrophenyl)aminohexanoic acid" EXACT [ChemIDplus:]
synonym: "C12H15N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYUWUKIAUDIXCQ-WYUMXYHSCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2821079 "Beilstein Registry Number"
xref: CiteXplore:53840 "PubMed citation"
xref: ChemIDplus:10466-72-5 "CAS Registry Number"
xref: CiteXplore:7076676 "PubMed citation"
is_a: CHEBI:35716
relationship: has_functional_parent CHEBI:16586

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAYGJFACOIKJCT-HKZSAXFUCO" EXACT InChIKey [ChEBI:]
xref: MSDchem:NP "MSDchem"
is_a: CHEBI:51569
relationship: has_functional_parent CHEBI:16586
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" EXACT [ChEBI:]
synonym: "C14H17N2O5" RELATED FORMULA [ChEBI:]
xref: CiteXplore:6183362 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:44604

[Term]
id: CHEBI:15830
name: 8-amino-7-oxononanoic acid
alt_id: CHEBI:20808
alt_id: CHEBI:2308
def: "A 7-oxo monocarboxylic acid that has formula C9H17NO3." []
synonym: "8-Amino-7-oxononanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(=O)CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUAHPAJOXVYFON-XWKXFZRBCC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060168 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01092 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:12266
relationship: has_functional_parent CHEBI:29019
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 that has formula C5H12N2O2." []
synonym: "2,4-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)CC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-FZOZFQFYCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2076017 "Beilstein Registry Number"
is_a: CHEBI:33704
is_a: CHEBI:35987
relationship: is_conjugate_acid_of CHEBI:16594


[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-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,4S)-2,4-Diaminopentanoate" EXACT [KEGG COMPOUND:]
synonym: "D-threo-2,4-Diaminopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCEJMSIIDXUDSN-NZPUMSKBDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03943 "KEGG COMPOUND"
xref: Beilstein:7110771 "Beilstein Registry Number"
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 beta-amino acid that has formula C6H14N2O2." []
synonym: "(3S)-3,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3,6-Diaminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "L-beta-Lysine" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [UniProt:]
synonym: "L-beta-lysine" EXACT [ChEBI:]
synonym: "(3S)-3,6-diaminohexanoic acid" EXACT [ChEBI:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@H](N)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKEWQOJCHPFEAF-RJFJIGAVDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01142 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:33706
is_a: CHEBI:35987

is_a: CHEBI:25095

[Term]
id: CHEBI:15616
name: (3S,5S)-3,5-diaminohexanoic acid
alt_id: CHEBI:10894
alt_id: CHEBI:18574
alt_id: CHEBI:220
alt_id: CHEBI:13065
def: "A beta-amino acid that has formula C6H14N2O2." []
synonym: "(3S,5S)-3,5-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,5S)-3,5-diaminohexanoate" EXACT [ChEBI:]
synonym: "L-erythro-3,5-Diaminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "(3S,5S)-3,5-Diaminohexanoate" EXACT [KEGG COMPOUND:]
synonym: "L-erythro-3,5-Diaminocaproate" EXACT [KEGG COMPOUND:]
synonym: "(3S,5S)-3,5-Diaminocaproate" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C[C@H](N)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGDLSXMSQYUVSJ-KSXMYQCIDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01186 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:33706
is_a: CHEBI:35987


[Term]
id: CHEBI:18383
name: 3-aminoalanine
alt_id: CHEBI:876
alt_id: CHEBI:19309
alt_id: CHEBI:11419
def: "A diamino acid that has formula C3H8N2O2." []
synonym: "2,3-diaminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Diaminopropionate" EXACT [KEGG COMPOUND:]
synonym: "2,3-Diaminopropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2,3-Diaminopropanoate" EXACT [KEGG COMPOUND:]
synonym: "2,3-Diaminopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "2,3-diaminopropanoic acid" RELATED [ChEBI:]
synonym: "2,3-diaminopropionic acid" EXACT [ChEBI:]
synonym: "2,3-diaminopropanoic acid" RELATED [UniProt:]
synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-BRMMOCHJCT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06393 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:33704
is_a: CHEBI:35987
relationship: is_conjugate_acid_of CHEBI:49983
relationship: is_tautomer_of CHEBI:58468

[Term]
id: CHEBI:16303
name: 3-amino-L-alanine
alt_id: CHEBI:6153
alt_id: CHEBI:267432
alt_id: CHEBI:21190
def: "A 3-aminoalanine that has formula C3H8N2O2." []
synonym: "L-2,3-Diaminopropanoic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "L-2,3-Diaminopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "L-2,3-Diaminopropanoate" EXACT [KEGG COMPOUND:]
synonym: "C3H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-ODVHTPRODC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4033-39-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03401 "KEGG COMPOUND"
xref: KEGG COMPOUND:4033-39-0 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:13043
relationship: has_functional_parent CHEBI:16977
is_a: CHEBI:18383

[Term]
id: CHEBI:48950
name: L-2,4-diaminobutyric acid
alt_id: CHEBI:267431
alt_id: CHEBI:21192
alt_id: CHEBI:6154
def: "A diamino acid that has formula C4H10N2O2." []
synonym: "(S)-2,4-diaminobutanoic acid" EXACT [ChemIDplus:]
synonym: "L-diaminobutyric acid" EXACT [ChemIDplus:]
synonym: "(2S)-2,4-diaminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2,4-diaminobutanoic acid" EXACT [ChEBI:]
synonym: "alpha,gamma-Diaminobutyrate" EXACT [KEGG COMPOUND:]
synonym: "L-2,4-Diaminobutyrate" EXACT [KEGG COMPOUND:]
synonym: "L-2,4-Diaminobutanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H10N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGNSCSPNOLGXSM-GFBCBKCJDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721678 "Beilstein Registry Number"
xref: ChemIDplus:1758-80-1 "CAS Registry Number"
xref: Gmelin:1041805 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03283 "KEGG COMPOUND"
xref: KEGG COMPOUND:1758-80-1 "CAS Registry Number"
relationship: is_conjugate_base_of CHEBI:58761
relationship: is_conjugate_acid_of CHEBI:16028
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35987

[Term]
id: CHEBI:7351
name: N(4)-acetyl-L-2,4-diaminobutyric acid
synonym: "N-gamma-Acetyldiaminobutyrate" EXACT [KEGG COMPOUND:]
synonym: "(2S)-4-(acetylamino)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-L-2,4-diaminobutyrate" EXACT [KEGG COMPOUND:]
synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLZRFVZUZIJABA-QLMCEAFFDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2247855 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06442 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:48950

[Term]
id: CHEBI:25094
name: lysine
alt_id: CHEBI:134740
def: "A diamino acid that has formula C6H14N2O2." []
synonym: "Lysin" EXACT [ChEBI:]
synonym: "alpha,epsilon-diaminocaproic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-BGGKNDAXCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70-54-2 "CAS Registry Number"
xref: Beilstein:1616991 "Beilstein Registry Number"
xref: Gmelin:279284 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:70-54-2 "CAS Registry Number"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32563
relationship: is_conjugate_base_of CHEBI:32564
is_a: CHEBI:35987
relationship: has_part CHEBI:50339

[Term]
id: CHEBI:16855
name: D-lysine
alt_id: CHEBI:266943
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" EXACT [ChEBI:]
synonym: "D-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-LYSINE" EXACT [MSDchem:]
synonym: "D-2,6-Diaminohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "D-Lysine" EXACT [KEGG COMPOUND:]
synonym: "D-lysine" EXACT [UniProt:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-DSSQELMRDY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1926332 "Gmelin Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: ChemIDplus:923-27-3 "CAS Registry Number"
xref: Beilstein:1722530 "Beilstein Registry Number"
xref: MSDchem:DLY "MSDchem"
xref: KEGG COMPOUND:C00739 "KEGG COMPOUND"
xref: KEGG COMPOUND:923-27-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:18019
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" EXACT [JCBN:]
synonym: "N(alpha)-D-lysino" EXACT [ChEBI:]
synonym: "-D-Lys" EXACT [ChEBI:]
synonym: "[(1R)-5-amino-1-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32566
relationship: is_enantiomer_of CHEBI:32554
relationship: is_substituent_group_from CHEBI:16855

[Term]
id: CHEBI:32562
name: N(6)-D-lysino group
synonym: "N(6)-D-lysino" EXACT [JCBN:]
synonym: "[(5R)-5-amino-5-carboxypentyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32567
relationship: is_enantiomer_of CHEBI:32555
relationship: is_substituent_group_from CHEBI:16855

[Term]
id: CHEBI:18019
name: L-lysine
alt_id: CHEBI:13135
alt_id: CHEBI:21351
alt_id: CHEBI:6264
alt_id: CHEBI:103059
def: "The L enantiomer of lysine." []
synonym: "(S)-alpha,epsilon-diaminocaproic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Lys" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-lysine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-2,6-diaminohexanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-2,6-diaminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Lysin" EXACT [ChEBI:]
synonym: "L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "K" RELATED [NIST Chemistry WebBook:]
synonym: "K" RELATED [ChEBI:]
synonym: "Lysine acid" EXACT [KEGG COMPOUND:]
synonym: "L-Lysine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDXKERNSBIXSRK-RJFJIGAVDG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17979222 "PubMed citation"
xref: ChemIDplus:56-87-1 "CAS Registry Number"
xref: Beilstein:1722531 "Beilstein Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: CiteXplore:16901854 "PubMed citation"
xref: NIST Chemistry WebBook:56-87-1 "CAS Registry Number"
xref: Gmelin:364182 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00047 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-87-1 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16855
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" EXACT [JCBN:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32567
relationship: is_enantiomer_of CHEBI:32562
relationship: is_substituent_group_from CHEBI:18019

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H40N5O8/h30,32,34,36H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEVRNHHLCPGNDU-YSRKJLLGDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:11003-57-9 "CAS Registry Number"
xref: Beilstein:4074277 "Beilstein Registry Number"
is_a: CHEBI:33856
relationship: has_functional_parent CHEBI:18019

[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" EXACT [ChemIDplus:]
synonym: "N(epsilon)-(Carboxymethyl)lysine" EXACT [ChemIDplus:]
synonym: "NECML" EXACT [ChemIDplus:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUXSIDPKKIEIMI-PMMVGHLFDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4989963 "Beilstein Registry Number"
xref: ChemIDplus:5746-04-3 "CAS Registry Number"
is_a: CHEBI:15705
relationship: has_functional_parent CHEBI:18019
is_a: CHEBI:25095

[Term]
id: CHEBI:32567
name: N(6)-lysino group
synonym: "N(6)-lysino" EXACT [JCBN:]
synonym: "(5-amino-5-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:25094
is_a: CHEBI:24433

[Term]
id: CHEBI:32566
name: N(2)-lysino group
synonym: "N(alpha)-lysino" EXACT [ChEBI:]
synonym: "(5-amino-1-carboxypentyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-lysino" EXACT [JCBN:]
synonym: "C6H13N2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:25094
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFKKPUNNTZKBSR-HCKMINDGCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3039744 "Beilstein Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:33704
is_a: CHEBI:35716
relationship: has_part CHEBI:50339
is_a: CHEBI:53079
relationship: has_functional_parent CHEBI:25094

[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" EXACT [ChEBI:]
synonym: "DNP-L-Lys" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFKKPUNNTZKBSR-OCVBRQAYDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2822998 "Beilstein Registry Number"
xref: ChemIDplus:1094-76-4 "CAS Registry Number"
xref: CiteXplore:12324415 "PubMed citation"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:53078

[Term]
id: CHEBI:36164
name: amino dicarboxylic acid
synonym: "amino dicarboxylic acids" EXACT [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: "Diaminopimelic acid" EXACT [ChemIDplus:]
synonym: "2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "NC(CCCC(N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-QIQUEDJNCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1787719 "Beilstein Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: ChemIDplus:583-93-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30531
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 that has formula C7H14N2O4." []
synonym: "(2S,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S-(R*,R*))-2,6-diaminoheptanedioic acid" EXACT [ChemIDplus:]
synonym: "(S,S)-2,6-diaminopimelic acid" EXACT [ChEBI:]
synonym: "LL-2,6-Diaminopimelate" EXACT [KEGG COMPOUND:]
synonym: "LL-2,6-Diaminoheptanedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-VNMDXTDFDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726901 "Beilstein Registry Number"
xref: ChemIDplus:14289-34-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00666 "KEGG COMPOUND"
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: "N2-Acetyl-LL-2,6-diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-LL-2,6-diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "N6-Acetyl-LL-2,6-diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "N2-Acetyl-LL-2,6-diaminopimelate" EXACT [KEGG COMPOUND:]
synonym: "N6-Acetyl-LL-2,6-diaminopimelate" EXACT [KEGG COMPOUND:]
synonym: "N6-Acetyl-L-2,6-diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "N6-Acetyl-L-2,6-diaminopimelate" EXACT [KEGG COMPOUND:]
synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYVLWJXMCBZDRL-JNJXWCQMDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04390 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16026
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:21792
alt_id: CHEBI:21791
alt_id: CHEBI:12618
alt_id: CHEBI:7342
alt_id: CHEBI:12617
synonym: "(2S,6S)-2-amino-6-(3-carboxypropanamido)heptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Succinyl-L-2,6-diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "N-Succinyl-LL-2,6-diaminoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "N-Succinyl-LL-2,6-diaminopimelate" EXACT [KEGG COMPOUND:]
synonym: "N-Succinyl-L-2,6-diaminopimelate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15,17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLXUWZBUPATPBR-QATFTCFIDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04421 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16026


[Term]
id: CHEBI:16488
name: meso-2,6-diaminopimelic acid
alt_id: CHEBI:25204
alt_id: CHEBI:103234
alt_id: CHEBI:10598
def: "A 2,6-diaminopimelic acid that has formula C7H14N2O4." []
synonym: "meso-diaminoheptanedioic acid" EXACT [ChEBI:]
synonym: "(2R,6S)-2,6-diaminoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMKMEZVLHJARHF-RJVLUCLGDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:8218693 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00680 "KEGG COMPOUND"
is_a: CHEBI:23673
relationship: is_conjugate_acid_of CHEBI:30308

[Term]
id: CHEBI:20536
name: 5-adenylyl-2-aminoadipic acid
relationship: has_functional_parent CHEBI:30832
is_a: CHEBI:36164

[Term]
id: CHEBI:28095
name: 2-amino-3-oxoadipic acid
alt_id: CHEBI:997
alt_id: CHEBI:19449
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" EXACT [LIPID MAPS:]
synonym: "2-amino-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-3-oxohexanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-oxoadipate" EXACT [KEGG COMPOUND:]
synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C(O)=O)C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXWZRYKURKEOSO-FLKJISBTCN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01100036 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05520 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30832
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:42453
alt_id: CHEBI:22513
def: "An amino dicarboxylic acid that has formula C3H5NO4." []
synonym: "aminopropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aminomalonate" EXACT [KEGG COMPOUND:]
synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JINBYESILADKFW-AOTPWWKUCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00872 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30794
is_a: CHEBI:36164


[Term]
id: CHEBI:37024
name: 2-aminoadipic acid
alt_id: CHEBI:139221
alt_id: CHEBI:250551
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" EXACT [ChemIDplus:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-PSPNOWEWCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724349 "Beilstein Registry Number"
xref: ChemIDplus:542-32-5 "CAS Registry Number"
xref: ChemIDplus:1773077 "Beilstein Registry Number"
is_a: CHEBI:36164

[Term]
id: CHEBI:37023
name: L-2-aminoadipic acid
alt_id: CHEBI:6161
alt_id: CHEBI:46332
alt_id: CHEBI:244100
alt_id: CHEBI:21201
def: "The L-enantiomer of 2-aminoadipic acid." []
synonym: "(S)-2-aminohexanedioic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-aminohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-Aminoadipate" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminoadipic acid" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminohexanedioate" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminoadipate" EXACT [KEGG COMPOUND:]
synonym: "L-alpha-Aminoadipic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-ZEACDCQADD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1118-90-7 "CAS Registry Number"
xref: Beilstein:1724348 "Beilstein Registry Number"
xref: KEGG COMPOUND:542-32-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00956 "KEGG COMPOUND"
xref: MSDchem:UN1 "MSDchem"
is_a: CHEBI:37024
relationship: is_enantiomer_of CHEBI:37025
relationship: is_conjugate_acid_of CHEBI:58672
relationship: has_functional_parent CHEBI:30832
relationship: is_conjugate_acid_of CHEBI:17082

[Term]
id: CHEBI:31887
name: N-acetyl-L-2-aminoadipic acid 6-phosphate
relationship: has_functional_parent CHEBI:37023
is_a: CHEBI:36951

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYIFNHCXNCRBQI-IUHXBNEWDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724347 "Beilstein Registry Number"
xref: ChemIDplus:7620-28-2 "CAS Registry Number"
is_a: CHEBI:37024
relationship: is_enantiomer_of CHEBI:37023

[Term]
id: CHEBI:33705
name: substituted beta-amino acid
alt_id: CHEBI:9302
alt_id: CHEBI:13690
relationship: has_functional_parent CHEBI:33706
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: "bumetanida" EXACT INN [ChemIDplus:]
synonym: "3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bumetanide" RELATED INN [ChemIDplus:]
synonym: "3-(aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid" EXACT [ChemIDplus:]
synonym: "bumetanidum" EXACT INN [ChemIDplus:]
synonym: "3-butylamino-4-(phenoxy)-5-sulfamoylbenzoic acid" EXACT [DrugBank:]
synonym: "3-butylamino-4-phenoxy-5-sulfamoylbenzoic acid" EXACT [ChEMBL:]
synonym: "3-butylamino-4-phenoxy-5-sulfamoyl-benzoic acid" EXACT [ChEMBL:]
synonym: "C17H20N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CCCCNc1cc(cc(c1Oc1ccccc1)S(N)(=O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAEIEVLCKWDQJH-VFSNKAIFCQ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00887 "DrugBank"
xref: Patent:DE1964503 "Patent"
xref: Patent:DE1964504 "Patent"
xref: KEGG DRUG:D00247 "KEGG DRUG"
xref: Patent:US3806534 "Patent"
xref: KEGG DRUG:28395-03-1 "CAS Registry Number"
xref: Beilstein:2185351 "Beilstein Registry Number"
xref: ChemIDplus:28395-03-1 "CAS Registry Number"
xref: ChEMBL:18374572 "PubMed citation"
xref: ChEMBL:3989818 "PubMed citation"
is_a: CHEBI:35358
is_a: CHEBI:33709
relationship: has_role CHEBI:35498
is_a: CHEBI:22723

[Term]
id: CHEBI:22226
name: acylamino acid
def: "An amino acid containing one or more acyl groups." []
synonym: "acyl-amino-acid" EXACT [ChEBI:]
synonym: "acylamino acids" EXACT [ChEBI:]
synonym: "acyl-amino-acids" EXACT [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" EXACT [ChEBI:]
synonym: "N-acyl amino acid" EXACT [ChEBI:]
synonym: "N-acyl-amino-acids" EXACT [ChEBI:]
synonym: "N-acyl-amino-acid" EXACT [ChEBI:]
synonym: "N-acylamino acids" EXACT [ChEBI:]
is_a: CHEBI:22226

[Term]
id: CHEBI:15727
name: carnosine
alt_id: CHEBI:23040
alt_id: CHEBI:13948
alt_id: CHEBI:3428
def: "A N-acylamino acid that has formula C9H14N4O3." []
synonym: "N(alpha)-(beta-alanyl)-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalpha-(beta-alanyl)-L-histidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQOVPNPJLQNMDC-NTRYZNAUDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:305-84-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00386 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-L-2-amino-6-oxopimelate" EXACT [KEGG COMPOUND:]
synonym: "L-2-Acetamido-6-oxopimelate" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVHKMLVNOXVQRH-UGJBYWLCDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05539 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28245
is_a: CHEBI:36145
is_a: CHEBI:51569


[Term]
id: CHEBI:27470
name: folic acid
alt_id: CHEBI:5140
alt_id: CHEBI:569217
alt_id: CHEBI:24075
alt_id: CHEBI:42610
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" EXACT [ChEBI:]
synonym: "pteroyl-L-glutamic acid" EXACT [ChemIDplus:]
synonym: "pteroyl-L-monoglutamic acid" EXACT [ChemIDplus:]
synonym: "PGA" RELATED [NIST Chemistry WebBook:]
synonym: "PteGlu" EXACT [NIST Chemistry WebBook:]
synonym: "vitamin Bc" EXACT [ChemIDplus:]
synonym: "vitamin M" EXACT [ChemIDplus:]
synonym: "Folate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "N-pteroyl-L-glutamic acid" EXACT [ChEBI:]
synonym: "N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid" EXACT [MSDchem:]
synonym: "FOLIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26-27,31H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVBPIULPVIDEAO-SDUCKQNDDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59-30-3 "CAS Registry Number"
xref: CiteXplore:17784727 "PubMed citation"
xref: Beilstein:100781 "Beilstein Registry Number"
xref: KEGG COMPOUND:59-30-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00504 "KEGG COMPOUND"
xref: ChEMBL:18788725 "PubMed citation"
xref: NIST Chemistry WebBook:59-30-3 "CAS Registry Number"
xref: MSDchem:FOL "MSDchem"
relationship: has_functional_parent CHEBI:38794
is_a: CHEBI:37445
is_a: CHEBI:51569
relationship: has_role CHEBI:33229

[Term]
id: CHEBI:22526
name: 4-aminofolic acid
alt_id: CHEBI:474019
def: "A dicarboxylic acid that has formula C19H20N8O5." []
synonym: "4-amino-PGA" EXACT [ChemIDplus:]
synonym: "aminopterin" EXACT [ChemIDplus:]
synonym: "N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-L-glutamic acid" EXACT [ChemIDplus:]
synonym: "N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminopteroylglutamic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,28,31H,20-21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVZGACDUOSZQKY-XBGCRKGSDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:69045 "Beilstein Registry Number"
xref: ChemIDplus:54-62-6 "CAS Registry Number"
relationship: has_role CHEBI:23924
relationship: has_role CHEBI:25435
relationship: has_functional_parent CHEBI:27470
is_a: CHEBI:35692

[Term]
id: CHEBI:7563
name: N-nicotinylglycine
alt_id: CHEBI:613379
def: "An N-acylamino acid having nicotinyl as the acyl substituent." []
synonym: "Nicotinylglycine" EXACT [KEGG COMPOUND:]
synonym: "N-(Pyridin-3-ylcarbonyl)glycine" EXACT [ChemIDplus:]
synonym: "N-Nicotinylglycine" EXACT [ChemIDplus:]
synonym: "Nicotinuric acid" EXACT [KEGG COMPOUND:]
synonym: "Nicotinoylglycine" EXACT [ChemIDplus:]
synonym: "Nicotinurate" EXACT [KEGG COMPOUND:]
synonym: "C8H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBSGKPYXQINNGF-PZWAIHAUCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:583-08-4 "CAS Registry Number"
xref: KEGG COMPOUND:C05380 "KEGG COMPOUND"
xref: Beilstein:8859 "Beilstein Registry Number"
xref: KEGG COMPOUND:583-08-4 "CAS Registry Number"
is_a: CHEBI:51569

[Term]
id: CHEBI:48927
name: N-carboacyl-L-alpha-amino acid
alt_id: CHEBI:13240
alt_id: CHEBI:7232
synonym: "N-acyl-L-amino acid" RELATED [UniProt:]
synonym: "N-Acyl-L-amino acid" EXACT [KEGG COMPOUND:]
synonym: "C3H3NO3R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02850 "KEGG COMPOUND"
is_a: CHEBI:22226
relationship: has_functional_parent CHEBI:15705

[Term]
id: CHEBI:33704
name: alpha-amino acid
alt_id: CHEBI:13779
alt_id: CHEBI:22442
alt_id: CHEBI:2642
synonym: "alpha-amino acids" EXACT [ChEBI:]
synonym: "alpha-amino acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-amino carboxylic acids" EXACT [IUPAC:]
synonym: "alpha-amino acids" EXACT [JCBN:]
synonym: "an alpha-amino acid" EXACT [UniProt:]
synonym: "Amino acid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00045 "KEGG COMPOUND"
is_a: CHEBI:33709

[Term]
id: CHEBI:15705
name: L-alpha-amino acid
alt_id: CHEBI:6175
alt_id: CHEBI:13072
alt_id: CHEBI:13797
alt_id: CHEBI:21224
alt_id: CHEBI:13243
synonym: "L-alpha-amino acids" RELATED [ChEBI:]
synonym: "L-2-Amino acid" EXACT [KEGG COMPOUND:]
synonym: "L-Amino acid" EXACT [KEGG COMPOUND:]
synonym: "L-amino acid" EXACT [UniProt:]
synonym: "L-alpha-amino acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-amino acid" EXACT [IUPAC:]
synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00151 "KEGG COMPOUND"
is_a: CHEBI:33704

[Term]
id: CHEBI:16633
name: L-selenocysteine
alt_id: CHEBI:21385
alt_id: CHEBI:13165
alt_id: CHEBI:284646
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" EXACT [ChEBI:]
synonym: "L-Selenocystein" EXACT [ChEBI:]
synonym: "3-selenyl-L-alanine" EXACT [ChemIDplus:]
synonym: "L-selenocysteine" EXACT [UniProt:]
synonym: "SELENOCYSTEINE" EXACT [MSDchem:]
synonym: "L-Selenocysteine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C[SeH])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-SNQCPAJUDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2498378 "Beilstein Registry Number"
xref: ChemIDplus:10236-58-5 "CAS Registry Number"
xref: MSDchem:CSE "MSDchem"
xref: KEGG COMPOUND:C02432 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:30001
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:184681
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" EXACT [ChemIDplus:]
synonym: "(2S,3R)-2-amino-3-methylpentanoic acid" EXACT [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-SVYSLEGQDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1721791 "Beilstein Registry Number"
xref: ChemIDplus:1509-34-8 "CAS Registry Number"
is_a: CHEBI:22359
relationship: is_enantiomer_of CHEBI:20899
is_a: CHEBI:15705

[Term]
id: CHEBI:35619
name: L-alpha-aminobutyric acid
alt_id: CHEBI:18734
alt_id: CHEBI:376
alt_id: CHEBI:35723
alt_id: CHEBI:46346
def: "An alpha-aminobutyric acid that has formula C4H9NO2." []
synonym: "(-)-2-aminobutyric acid" EXACT [ChemIDplus:]
synonym: "L-alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-butyrine" EXACT [ChemIDplus:]
synonym: "L-2-Aminobuttersaeure" EXACT [ChEBI:]
synonym: "L-alpha-amino-n-butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-2-aminobutyric acid" EXACT [ChemIDplus:]
synonym: "L-(+)-2-aminobutyric acid" EXACT [ChEBI:]
synonym: "(2S)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Aminobutanoate" RELATED [KEGG COMPOUND:]
synonym: "(S)-2-Aminobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Aminobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-KIBXGKIZDA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1492-24-6 "CAS Registry Number"
xref: LIPID MAPS:LMFA01100034 "LIPID MAPS instance"
xref: Beilstein:1720935 "Beilstein Registry Number"
xref: Gmelin:278145 "Gmelin Registry Number"
xref: RESID:AA0409 "RESID"
xref: KEGG COMPOUND:C02356 "KEGG COMPOUND"
xref: ChemIDplus:1492-24-6 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:28797
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:40711
alt_id: CHEBI:36245
alt_id: CHEBI:164576
def: "A dehydroamino acid that has formula C5H9N1O3." []
synonym: "L-2-AMINO-4-METHOXY-CIS-BUT-3-ENOIC ACID" EXACT [MSDchem:]
synonym: "AMB" EXACT [MSDchem:]
synonym: "(2S,3Z)-2-amino-4-methoxybut-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N1O3" RELATED FORMULA [MSDchem:]
synonym: "CO\\C=C/[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2-/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLOPMQJRUIOMJO-LOHKOXEADF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4230380 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:35619
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" EXACT [MSDchem:]
synonym: "(S)-2-Amino-3-oxobutanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAUCHDKDCUROAO-GFBCBKCJDY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060172 "LIPID MAPS instance"
xref: MSDchem:AKB "MSDchem"
xref: KEGG COMPOUND:C03508 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "topa quinone" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxydopa quinone" EXACT [ChemIDplus:]
synonym: "topaquinone" RELATED [ChemIDplus:]
synonym: "C9H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC1=CC(=O)C(O)=CC1=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGMJSPIGDFKRRO-GEGGYDGMDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64192-68-3 "CAS Registry Number"
is_a: CHEBI:15705
is_a: CHEBI:36077

[Term]
id: CHEBI:50789
name: (3S)-3-hydroxy-L-asparagine
def: "A L-alpha-amino acid that has formula C4H8N2O4." []
synonym: "(3S)-3-hydroxy-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-3-hydroxyasparagine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQTLPSCRBFYDNX-NBMSFSIJDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3082275 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17196
is_a: CHEBI:15705

[Term]
id: CHEBI:27812
name: Se-methyl-L-selenocysteine
alt_id: CHEBI:22076
alt_id: CHEBI:9067
alt_id: CHEBI:198058
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: "Se-methyl-seleno-L-cysteine" EXACT [ChemIDplus:]
synonym: "Selenohomocysteine" RELATED [ChemIDplus:]
synonym: "Methylselenocysteine" EXACT [ChemIDplus:]
synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:]
synonym: "Selenium-methylselenocystine" EXACT [ChemIDplus:]
synonym: "(2R)-2-amino-3-methylselanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se-Methyl-L-selenocysteine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Se]C[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-KIBXGKIZDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26046-90-2 "CAS Registry Number"
xref: Beilstein:2636762 "Beilstein Registry Number"
xref: ChemIDplus:2574-71-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08293 "KEGG COMPOUND"
xref: KEGG COMPOUND:2574-71-2 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:15705
is_a: CHEBI:9068
relationship: is_enantiomer_of CHEBI:53125
relationship: is_conjugate_acid_of CHEBI:53126
relationship: is_conjugate_base_of CHEBI:53130
relationship: is_tautomer_of CHEBI:58531

[Term]
id: CHEBI:53608
name: O-(N-acetyl-alpha-D-galactosaminyl)-L-serine
def: "N-Acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine." []
synonym: "GalNAc(alpha1->O)Ser" EXACT [JCBN:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=REDMNGDGDYFZRE-YKDKPNFLDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15705
relationship: has_functional_parent CHEBI:17115

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUIFHYPNNRVEKZ-IEEGYKPKDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15705
relationship: has_functional_parent CHEBI:16857

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25,34,36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMINQIRDFIBNLE-URSNGBSPDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15705
relationship: has_functional_parent CHEBI:17115

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,35,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHUSSJABBZXUFL-LIRBCMDODJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15705
relationship: has_functional_parent CHEBI:16857

[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" EXACT [ChEBI:]
synonym: "2,4-diiodo-L-histidine" EXACT [ChEBI:]
synonym: "2,5-diiodo-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-diiodohistidine" EXACT [ChEBI:]
synonym: "C6H7I2N3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1nc(I)[nH]c1I)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMELUTBTYDGWOF-SKTWNXDZDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6599014 "Beilstein Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "5-Iodo-L-histidine" EXACT [ChemIDplus:]
synonym: "5-iodohistidine" EXACT [ChEBI:]
synonym: "C6H8IN3O2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1nc[nH]c1I)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAKROHZJMPGWQF-FIBJZCJTDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:10316 "Beilstein Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: ChemIDplus:40649-71-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-GTNTULIADV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5273437 "Beilstein Registry Number"
is_a: CHEBI:15705
is_a: CHEBI:47994
is_a: CHEBI:55354
relationship: is_enantiomer_of CHEBI:55355
relationship: is_tautomer_of CHEBI:58713

[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" EXACT [ChemIDplus:]
synonym: "allo-4-hydroxy-L-proline" EXACT [ChemIDplus:]
synonym: "4-cis-L-hydroxyproline" EXACT [ChEBI:]
synonym: "L-cis-4-hydroxyproline" EXACT [ChEBI:]
synonym: "(2S,4S)-4-hydroxy-2-pyrrolidinecarboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-HMRSIXOEDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:618-27-9 "CAS Registry Number"
xref: Beilstein:81440 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03441 "KEGG COMPOUND"
xref: KEGG COMPOUND:618-27-9 "CAS Registry Number"
is_a: CHEBI:15705
is_a: CHEBI:20392

[Term]
id: CHEBI:29063
name: L-mimosine
alt_id: CHEBI:507745
alt_id: CHEBI:11029
alt_id: CHEBI:375
alt_id: CHEBI:18732
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: "L-mimosine" EXACT [UniProt:]
synonym: "(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" EXACT [KEGG COMPOUND:]
synonym: "L-Mimosine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate" EXACT [ChEBI:]
synonym: "C8H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cn1ccc(=O)c(O)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZNJWVWKTVETCG-ZUNUQWMWDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04771 "KEGG COMPOUND"
xref: KEGG COMPOUND:500-44-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:58604
is_a: CHEBI:15705

[Term]
id: CHEBI:17295
name: L-phenylalanine
alt_id: CHEBI:184516
alt_id: CHEBI:21370
alt_id: CHEBI:13151
alt_id: CHEBI:44851
alt_id: CHEBI:6282
def: "A phenylalanine that has formula C9H11NO2." []
synonym: "beta-phenyl-L-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "3-phenyl-L-alanine" EXACT [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" EXACT [MSDchem:]
synonym: "(S)-alpha-Amino-beta-phenylpropionic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-KMJKUPBBDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63-91-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:63-91-2 "CAS Registry Number"
xref: Gmelin:50837 "Gmelin Registry Number"
xref: Beilstein:1910408 "Beilstein Registry Number"
xref: MSDchem:PHE_LFOH "MSDchem"
xref: KEGG COMPOUND:63-91-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00079 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16998
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTPJSQTVPKSYCB-KMJKUPBBDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3051019 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17295
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDBRDXGJPFCEFF-KMJKUPBBDM" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17295
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJDJLFDGCUYZMN-QAXLLPJCDA" EXACT InChIKey [ChEBI:]
xref: MSDchem:FCL "MSDchem"
xref: Beilstein:5523927 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17295
is_a: CHEBI:23129

[Term]
id: CHEBI:44909
name: 4-fluoro-L-phenylalanine
alt_id: CHEBI:44905
alt_id: CHEBI:32490
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWHHYOYVRVGJJY-QAXLLPJCDD" EXACT InChIKey [ChEBI:]
xref: MSDchem:PFF "MSDchem"
xref: Beilstein:2416148 "Beilstein Registry Number"
is_a: CHEBI:24068
relationship: has_functional_parent CHEBI:17295

[Term]
id: CHEBI:16828
name: L-tryptophan
alt_id: CHEBI:13178
alt_id: CHEBI:6310
alt_id: CHEBI:21407
alt_id: CHEBI:45988
alt_id: CHEBI:184633
def: "A tryptophan that has formula C11H12N2O2." []
synonym: "L-beta-3-indolylalanine" EXACT [NIST Chemistry WebBook:]
synonym: "L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-tryptophan" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid" EXACT [IUPAC:]
synonym: "(S)-alpha-amino-1H-indole-3-propanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-tryptophan" EXACT [NIST Chemistry WebBook:]
synonym: "TRYPTOPHAN" EXACT [MSDchem:]
synonym: "(S)-alpha-Amino-beta-(3-indolyl)-propionic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-FKOBDKTLDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:86197 "Beilstein Registry Number"
xref: Beilstein:3652069 "Beilstein Registry Number"
xref: ChemIDplus:73-22-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:73-22-3 "CAS Registry Number"
xref: MSDchem:TRP "MSDchem"
xref: Gmelin:51434 "Gmelin Registry Number"
xref: KEGG COMPOUND:73-22-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00078 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16296
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" EXACT [JCBN:]
synonym: "3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-L-tryptophano" EXACT [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32731
relationship: is_enantiomer_of CHEBI:32720
relationship: is_substituent_group_from CHEBI:16828

[Term]
id: CHEBI:17895
name: L-tyrosine
alt_id: CHEBI:184482
alt_id: CHEBI:46070
alt_id: CHEBI:21411
alt_id: CHEBI:13181
alt_id: CHEBI:6313
alt_id: CHEBI:46161
def: "A tyrosine that has formula C9H11NO3." []
synonym: "(S)-alpha-amino-4-hydroxybenzenepropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-alpha-amino-p-hydroxyhydrocinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Tyrosin" EXACT [ChEBI:]
synonym: "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [IUPAC:]
synonym: "4-hydroxy-L-phenylalanine" EXACT [NIST Chemistry WebBook:]
synonym: "TYROSINE" EXACT [MSDchem:]
synonym: "Tyr" RELATED [ChEBI:]
synonym: "Y" RELATED [ChEBI:]
synonym: "L-tyrosine" EXACT [UniProt:]
synonym: "L-Tyrosine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-(p-Hydroxyphenyl)alanine" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-QAXLLPJCDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:392441 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:60-18-4 "CAS Registry Number"
xref: ChemIDplus:60-18-4 "CAS Registry Number"
xref: Gmelin:50929 "Gmelin Registry Number"
xref: ChEBI:c0234 "UM-BBD compID"
xref: KEGG COMPOUND:C00082 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-18-4 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:28479
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" EXACT [JCBN:]
synonym: "4-[(2S)-2-amino-2-carboxyethyl]phenoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32788
relationship: is_enantiomer_of CHEBI:32780
relationship: is_substituent_group_from CHEBI:17895

[Term]
id: CHEBI:44454
name: 3-nitro-L-tyrosine
alt_id: CHEBI:35130
alt_id: CHEBI:44450
def: "A C-nitro compound that has formula C9H10N2O5." []
synonym: "3-nitro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-3-nitrotyrosine" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid" EXACT [IUPAC:]
synonym: "C9H10N2O5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBTSQILOGYXGMD-UDXUTFKQDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2813157 "Beilstein Registry Number"
xref: ChemIDplus:621-44-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17895
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" EXACT [IUPAC:]
synonym: "3-FLUOROTYROSINE" EXACT [MSDchem:]
synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(F)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIIAUOZUUGXERI-ZJHFRXLXDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:139-26-4 "CAS Registry Number"
xref: Beilstein:3204802 "Beilstein Registry Number"
xref: ChemIDplus:5018195 "Beilstein Registry Number"
xref: MSDchem:YOF "MSDchem"
relationship: has_functional_parent CHEBI:17895
is_a: CHEBI:32771

[Term]
id: CHEBI:9605
name: tirofiban
alt_id: CHEBI:182721
def: "A sulfone that has formula C22H36N2O5S." []
synonym: "tirofiban" RELATED INN [ChEBI:]
synonym: "tirofibanum" EXACT INN [ChEBI:]
synonym: "N-(Butylsulfonyl)-O-(4-(4-piperidyl)butyl)-L-tyrosine" EXACT [ChemIDplus:]
synonym: "Tirofiban" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COKMIXFXJJXBQG-NAUSHLRJDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:6182267 "Beilstein Registry Number"
xref: Patent:EP478363 "Patent"
xref: ChemIDplus:144494-65-5 "CAS Registry Number"
xref: DrugBank:DB00775 "DrugBank"
xref: Patent:US5292756 "Patent"
xref: KEGG COMPOUND:C07965 "KEGG COMPOUND"
relationship: has_role CHEBI:48676
relationship: has_role CHEBI:50433
is_a: CHEBI:26151
is_a: CHEBI:35850
relationship: has_functional_parent CHEBI:17895

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROUWPHMRHBMAFE-SCGMMIRTDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2807720 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17895
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" EXACT [ChEBI:]
synonym: "3-chloro-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chlorotyrosine" EXACT [ChEBI:]
synonym: "C9H10ClNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1ccc(O)c(Cl)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACWBBAGYTKWBCD-ZJHFRXLXDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7423-93-0 "CAS Registry Number"
xref: CiteXplore:15589368 "PubMed citation"
xref: Beilstein:2941263 "Beilstein Registry Number"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:17895
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGWOSUKIFQMEIF-ZJHFRXLXDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15589368 "PubMed citation"
xref: Beilstein:3204809 "Beilstein Registry Number"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:17895
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" EXACT [ChEBI:]
synonym: "C11H11Cl2NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXTXIPSILLOFNY-JKACNYENDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2704121 "Beilstein Registry Number"
xref: CiteXplore:15589368 "PubMed citation"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:17895

[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" EXACT [ChEBI:]
synonym: "DiX-Tyr" EXACT [ChEBI:]
synonym: "dihalogenated tyrosine" EXACT [ChEBI:]
synonym: "dihalogenated tyrosines" EXACT [ChEBI:]
xref: CiteXplore:15589368 "PubMed citation"
is_a: CHEBI:27177
relationship: has_functional_parent CHEBI:17895

[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" EXACT [ChEBI:]
synonym: "DiBrY" EXACT [ChEBI:]
synonym: "(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid" EXACT [IUPAC:]
synonym: "3,5-dibromo-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5 DIBROMOTYROSINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COESHZUDRKCEPA-AQCWBKAUDG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15589368 "PubMed citation"
xref: Gmelin:1128683 "Gmelin Registry Number"
xref: ChemIDplus:300-38-9 "CAS Registry Number"
xref: Beilstein:2944471 "Beilstein Registry Number"
xref: MSDchem:DBY "MSDchem"
xref: KEGG COMPOUND:C03224 "KEGG COMPOUND"
xref: KEGG COMPOUND:300-38-9 "CAS Registry Number"
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:46196
alt_id: CHEBI:19909
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" EXACT [ChemIDplus:]
synonym: "DiIY" EXACT [ChEBI:]
synonym: "diiodotyrosine" RELATED [ChEBI:]
synonym: "(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid" EXACT [IUPAC:]
synonym: "L-3,5-diiodotyrosine" EXACT [ChemIDplus:]
synonym: "3,5-DIIODOTYROSINE" EXACT [MSDchem:]
synonym: "3,5-Diiodo-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "3,5-Diiodotyrosine" EXACT [KEGG COMPOUND:]
synonym: "L-Diiodotyrosine" EXACT [KEGG COMPOUND:]
synonym: "C9H9I2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYPYHUZRZVSYKL-AQCWBKAUDR" EXACT InChIKey [ChEBI:]
xref: Gmelin:1128682 "Gmelin Registry Number"
xref: ChemIDplus:300-39-0 "CAS Registry Number"
xref: CiteXplore:15589368 "PubMed citation"
xref: CiteXplore:15206581 "PubMed citation"
xref: Beilstein:2218691 "Beilstein Registry Number"
xref: MSDchem:TYI "MSDchem"
xref: KEGG COMPOUND:300-39-0 "CAS Registry Number"
xref: KEGG COMPOUND:66-02-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01060 "KEGG COMPOUND"
is_a: CHEBI:53680
relationship: has_functional_parent CHEBI:17895

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" EXACT [ChEBI:]
synonym: "3,5-dichlorotyrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPHURJQUHZHALJ-AQCWBKAUDQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15589368 "PubMed citation"
xref: KEGG COMPOUND:C03347 "KEGG COMPOUND"
is_a: CHEBI:53680
relationship: has_functional_parent CHEBI:17895
is_a: CHEBI:23129

[Term]
id: CHEBI:27847
name: 3-iodo-L-tyrosine
alt_id: CHEBI:20089
alt_id: CHEBI:1562
alt_id: CHEBI:567582
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" EXACT [IUPAC:]
synonym: "3-Iodo-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "3-IODO-TYROSINE" EXACT [MSDchem:]
synonym: "C9H10INO3" RELATED FORMULA [ChEBI:]
synonym: "C9H10INO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQTZMGFTRHFAAM-ZJHFRXLXDH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2110934 "Gmelin Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: ChemIDplus:70-78-0 "CAS Registry Number"
xref: Beilstein:2941266 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02515 "KEGG COMPOUND"
xref: KEGG COMPOUND:70-78-0 "CAS Registry Number"
xref: MSDchem:IYR "MSDchem"
relationship: has_functional_parent CHEBI:17895
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: "p-azobenzenearsonate-L-tyrosine" EXACT [ChEBI:]
synonym: "ABA-T" EXACT [ChemIDplus:]
synonym: "L-Tyrosine-4-azobenzenearsonate" EXACT [ChemIDplus:]
synonym: "mono(p-azobenzenearsonic acid)tyrosine" EXACT [ChEBI:]
synonym: "Azobenzenarsonate-tyrosine" EXACT [ChemIDplus:]
synonym: "L-Tyrosine-p-azobenzenearsonate" EXACT [ChemIDplus:]
synonym: "Arsanilazotyrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTPAIUXEQXVJCO-LNVKXTGGDG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:53840 "PubMed citation"
xref: ChemIDplus:33650-94-1 "CAS Registry Number"
xref: CiteXplore:90089 "PubMed citation"
is_a: CHEBI:27177
relationship: has_functional_parent CHEBI:17895
is_a: CHEBI:48959
relationship: has_functional_parent CHEBI:49477

[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" EXACT [ChEBI:]
synonym: "ABA-L-tyrosine" EXACT [ChEBI:]
synonym: "Azobenzenearsonate-N-acetyl-L-tyrosine" EXACT [ChemIDplus:]
synonym: "ABA-L-Tyr" EXACT [ChEBI:]
synonym: "Aba-nat" EXACT [ChemIDplus:]
synonym: "N-acetyl-3-[(4-arsonophenyl)diazenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyltyrosine-4-azobenzenearsonate-L-tyrosine" EXACT [ChEBI:]
synonym: "ABA-Tyr" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,24,26-27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOEPQBSJSKBHBS-ZVELMURZDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39927-13-4 "CAS Registry Number"
xref: CiteXplore:1231926 "PubMed citation"
xref: CiteXplore:7251169 "PubMed citation"
xref: CiteXplore:6448896 "PubMed citation"
is_a: CHEBI:48959
is_a: CHEBI:27177
relationship: has_functional_parent CHEBI:49477
relationship: has_functional_parent CHEBI:17895

[Term]
id: CHEBI:37788
name: O(4)-phospho-L-tyrosine
alt_id: CHEBI:21991
alt_id: CHEBI:8171
def: "L-Tyrosine phosphorylated at the phenolic hydroxy group." []
synonym: "O(4)-phosphono-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tyrosine phosphate" EXACT [ChEBI:]
synonym: "Phosphotyrosine" EXACT [KEGG COMPOUND:]
synonym: "Phosphonotyrosine" EXACT [KEGG COMPOUND:]
synonym: "C9H12NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCWXELXMIBXGTH-LERKPKQADP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21820-51-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06501 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17895
is_a: CHEBI:21968

[Term]
id: CHEBI:17053
name: L-aspartic acid
alt_id: CHEBI:40913
alt_id: CHEBI:6193
alt_id: CHEBI:109311
alt_id: CHEBI:21247
def: "An aspartic acid that has formula C4H7NO4." []
synonym: "L-Asparaginsaeure" EXACT [ChEBI:]
synonym: "(S)-2-aminobutanedioic acid" EXACT [ChEBI:]
synonym: "(S)-2-aminosuccinic acid" EXACT [ChEBI:]
synonym: "L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-aminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ASPARTIC ACID" EXACT [MSDchem:]
synonym: "2-Aminosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "D" RELATED [ChEBI:]
synonym: "Asp" RELATED [ChEBI:]
synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-WHFJSZMODF" EXACT InChIKey [ChEBI:]
xref: Gmelin:3333 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:56-84-8 "CAS Registry Number"
xref: ChemIDplus:56-84-8 "CAS Registry Number"
xref: Beilstein:1723530 "Beilstein Registry Number"
xref: MSDchem:ASP_LFOH "MSDchem"
xref: KEGG COMPOUND:C00049 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-84-8 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17364
is_a: CHEBI:22660
is_a: CHEBI:15705
relationship: has_role CHEBI:25512
relationship: is_conjugate_acid_of CHEBI:29991

[Term]
id: CHEBI:48423
name: 3-hydroxy-L-aspartic acid
def: "An aspartic acid derivative that has formula C4H7NO5." []
synonym: "(2S)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-PRHPYAMUDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5251988 "Beilstein Registry Number"
is_a: CHEBI:22661
relationship: has_functional_parent CHEBI:17053

[Term]
id: CHEBI:17576
name: (3R)-3-hydroxy-L-aspartic acid
alt_id: CHEBI:10557
alt_id: CHEBI:21287
def: "A 3-hydroxy-L-aspartic acid that has formula C4H7NO5." []
synonym: "(2S,3R)-2-amino-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-hydroxy-L-aspartic acid" EXACT [UniProt:]
synonym: "(3R)-3-hydroxy-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-3-Hydroxy-L-aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "L-erythro-beta-hydroxyaspartic acid" EXACT [ChEBI:]
synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([C@@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-JSJNRAJGDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03961 "KEGG COMPOUND"
xref: Beilstein:2046210 "Beilstein Registry Number"
is_a: CHEBI:48423

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" EXACT [KEGG COMPOUND:]
synonym: "L-threo-3-Hydroxyaspartate" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]([C@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYLQUHNPNCGKJQ-DIZWFQAUDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11511 "KEGG COMPOUND"
xref: KEGG COMPOUND:7298-99-9 "CAS Registry Number"
xref: Beilstein:2046208 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "acetylaspartic acid" EXACT [ChemIDplus:]
synonym: "N-acetylaspartic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-acetamidobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-(acetylamino)butanedioic acid" EXACT [ChEBI:]
synonym: "C6H9NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N[C@@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTCCIMWXFLJLIA-QFPUNKQWDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:997-55-7 "CAS Registry Number"
xref: ChemIDplus:1726198 "Beilstein Registry Number"
is_a: CHEBI:21545
is_a: CHEBI:21647
relationship: has_functional_parent CHEBI:17053
relationship: is_conjugate_acid_of CHEBI:16953

[Term]
id: CHEBI:17072
name: N-amidino-L-aspartic acid
alt_id: CHEBI:7245
alt_id: CHEBI:21670
def: "A N-amidino-amino acid that has formula C5H9N3O4." []
synonym: "L-N-amidinoaspartic acid" EXACT [ChemIDplus:]
synonym: "N-carbamimidoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-carbamimidamidobutanedioic acid" EXACT [IUPAC:]
synonym: "N-(aminoiminomethyl)-L-aspartic acid" EXACT [ChemIDplus:]
synonym: "N-Amidino-L-aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "Guanidinosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N[C@@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6,8-9,11H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVHOUVWJCQOYGG-IJHHFYAVDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726856 "Beilstein Registry Number"
xref: ChemIDplus:6133-30-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03139 "KEGG COMPOUND"
xref: KEGG COMPOUND:6133-30-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17053

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" EXACT [KEGG COMPOUND:]
synonym: "N-Formimidoyl-L-aspartate" EXACT [KEGG COMPOUND:]
synonym: "C5H8N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=N)N[C@@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6-8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTPIFIMCFHNJOH-KRTIYMQXDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1708868 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03409 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17053
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:21709
alt_id: CHEBI:7277
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" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N[C@@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6,8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQUUQXIFCBBFDP-XRONRTMXDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725498 "Beilstein Registry Number"
xref: ChemIDplus:19427-28-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01044 "KEGG COMPOUND"
xref: KEGG COMPOUND:19427-28-2 "CAS Registry Number"
is_a: CHEBI:22661
is_a: CHEBI:50759
relationship: has_functional_parent CHEBI:17053
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" EXACT [ChEBI:]
synonym: "C5H6NO5R" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](NC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02715 "KEGG COMPOUND"
is_a: CHEBI:21654
is_a: CHEBI:21644
relationship: has_functional_parent CHEBI:17053
relationship: is_conjugate_acid_of CHEBI:58497

[Term]
id: CHEBI:16857
name: L-threonine
alt_id: CHEBI:190815
alt_id: CHEBI:6308
alt_id: CHEBI:13175
alt_id: CHEBI:21403
alt_id: CHEBI:45983
alt_id: CHEBI:42083
def: "A threonine that has formula C4H9NO3." []
synonym: "(2S)-threonine" EXACT [ChemIDplus:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-alpha-amino-beta-hydroxybutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "THREONINE" EXACT [MSDchem:]
synonym: "L-Threonin" EXACT [ChEBI:]
synonym: "2-Amino-3-hydroxybutyric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-QYISKGLTDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:72-19-5 "CAS Registry Number"
xref: MSDchem:THR "MSDchem"
xref: Gmelin:82510 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:72-19-5 "CAS Registry Number"
xref: Beilstein:1721646 "Beilstein Registry Number"
xref: KEGG COMPOUND:72-19-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00188 "KEGG COMPOUND"
xref: ChEBI:c0413 "UM-BBD compID"
relationship: is_enantiomer_of CHEBI:16398
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" EXACT [JCBN:]
synonym: "[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26985
relationship: is_enantiomer_of CHEBI:32831
relationship: is_substituent_group_from CHEBI:16857

[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" EXACT [MSDchem:]
synonym: "4-chloro-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-4-chloro-3-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "C4H8ClNO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H]([C@H](O)CCl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CETUIFTXYGHITB-MHATVNLVDP" EXACT InChIKey [ChEBI:]
xref: MSDchem:CTH "MSDchem"
xref: Beilstein:5476705 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16857
is_a: CHEBI:23129

[Term]
id: CHEBI:11986
name: 4-fluoro-L-threonine
def: "A fluoroamino acid that has formula C4H8FNO3." []
synonym: "4-fluorothreonine" EXACT [ChemIDplus:]
synonym: "(2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTFWIYJIEXNAOL-MHATVNLVDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4372061 "Beilstein Registry Number"
xref: ChemIDplus:102130-93-8 "CAS Registry Number"
is_a: CHEBI:24068
relationship: has_functional_parent CHEBI:16857
relationship: is_tautomer_of CHEBI:57264

[Term]
id: CHEBI:17191
name: L-isoleucine
alt_id: CHEBI:6255
alt_id: CHEBI:21344
alt_id: CHEBI:13127
def: "An isoleucine that has formula C6H13NO2." []
synonym: "alpha-amino-beta-methylvaleric acid" EXACT [NIST Chemistry WebBook:]
synonym: "ISOLEUCINE" EXACT [MSDchem:]
synonym: "(2S,3S)-2-amino-3-methylpentanoic acid" EXACT [IUPAC:]
synonym: "L-isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Isoleucine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-methylvaleric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-JOOMIXNWDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:486381 "Gmelin Registry Number"
xref: ChemIDplus:73-32-5 "CAS Registry Number"
xref: Beilstein:1721792 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:73-32-5 "CAS Registry Number"
xref: MSDchem:ILE "MSDchem"
xref: KEGG COMPOUND:C00407 "KEGG COMPOUND"
xref: KEGG COMPOUND:73-32-5 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:27730
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:15603
name: L-leucine
alt_id: CHEBI:6260
alt_id: CHEBI:184592
alt_id: CHEBI:43646
alt_id: CHEBI:13131
alt_id: CHEBI:21348
alt_id: CHEBI:10866
def: "A leucine that has formula C6H13NO2." []
synonym: "L-Leuzin" EXACT [ChEBI:]
synonym: "(S)-leucine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(+)-leucine" EXACT [NIST Chemistry WebBook:]
synonym: "L-Leucin" EXACT [ChEBI:]
synonym: "L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-methylpentanoic acid" EXACT [IUPAC:]
synonym: "(2S)-alpha-2-Amino-4-methylvaleric acid" EXACT [KEGG COMPOUND:]
synonym: "(2S)-alpha-Leucine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-methylvaleric acid" EXACT [KEGG COMPOUND:]
synonym: "L-Leucine" EXACT [KEGG COMPOUND:]
synonym: "LEUCINE" EXACT [MSDchem:]
synonym: "Leu" RELATED [ChEBI:]
synonym: "L" RELATED [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-ZEYBBFMUDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61-90-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:61-90-5 "CAS Registry Number"
xref: Beilstein:1721722 "Beilstein Registry Number"
xref: Gmelin:50204 "Gmelin Registry Number"
xref: KEGG COMPOUND:61-90-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00123 "KEGG COMPOUND"
xref: MSDchem:LEU_LFOH "MSDchem"
relationship: is_enantiomer_of CHEBI:28225
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
relationship: has_functional_parent CHEBI:15603
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" EXACT [ChemIDplus:]
synonym: "(2S)-2-(acetylamino)-4-methylpentanoic acid" EXACT [IUPAC:]
synonym: "acetylleucine" EXACT [ChemIDplus:]
synonym: "N-acetyl-Leu" EXACT [NIST Chemistry WebBook:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXNXCEHXYPACJF-IQGQFHNIDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724849 "Beilstein Registry Number"
xref: ChemIDplus:1188-21-2 "CAS Registry Number"
xref: Gmelin:985259 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1188-21-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02710 "KEGG COMPOUND"
xref: KEGG COMPOUND:1188-21-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "leucine methyl ester" EXACT [ChemIDplus:]
synonym: "methyl (2S)-2-amino-4-methylpentanoate" EXACT [IUPAC:]
synonym: "C7H15NO2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@@H](N)CC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVDXUKJJGUSGLS-LURJTMIEBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2666-93-5 "CAS Registry Number"
xref: Beilstein:1722045 "Beilstein Registry Number"
xref: Gmelin:50558 "Gmelin Registry Number"
is_a: CHEBI:25018

[Term]
id: CHEBI:28282
name: N-benzyloxycarbonyl-L-leucine
alt_id: CHEBI:12677
alt_id: CHEBI:7064
alt_id: CHEBI:21441
def: "A L-leucine derivative that has formula C14H19NO4." []
synonym: "Carbobenzyloxy-L-leucine" EXACT [ChemIDplus:]
synonym: "N-benzyloxycarbonyl-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-((Phenylmethoxy)carbonyl)-L-leucine" EXACT [ChemIDplus:]
synonym: "Carbobenzoxy-L-leucine" EXACT [ChemIDplus:]
synonym: "N-benzyloxycarbonyl-L-leucine" EXACT [UniProt:]
synonym: "N(alpha)-Benzyloxycarbonyl-L-leucine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USPFMEKVPDBMCG-VYSIWCKPDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2018-66-8 "CAS Registry Number"
xref: KEGG COMPOUND:C04335 "KEGG COMPOUND"
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:7065
alt_id: CHEBI:21443
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: "(4R)-5-oxo-L-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "LED" EXACT [MSDchem:]
synonym: "C6H11NO3" RELATED FORMULA [MSDchem:]
synonym: "C[C@H](C[C@H](N)C(O)=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c1-4(3-8)2-5(7)6(9)10/h3-5H,2,7H2,1H3,(H,9,10)/t4-,5+/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALVALNHXAQAJAM-HAJZCNAHDE" EXACT 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
relationship: has_functional_parent CHEBI:30845

[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
relationship: has_functional_parent CHEBI:44976
relationship: has_functional_parent CHEBI:30845
is_a: CHEBI:25018

[Term]
id: CHEBI:16414
name: L-valine
alt_id: CHEBI:46282
alt_id: CHEBI:13186
alt_id: CHEBI:21417
alt_id: CHEBI:6321
alt_id: CHEBI:165900
def: "A valine that has formula C5H11NO2." []
synonym: "L-Valin" EXACT [ChEBI:]
synonym: "(2S)-2-amino-3-methylbutanoic acid" EXACT [IUPAC:]
synonym: "(S)-valine" EXACT [ChemIDplus:]
synonym: "L-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "VALINE" EXACT [MSDchem:]
synonym: "V" RELATED [ChEBI:]
synonym: "Val" RELATED [ChEBI:]
synonym: "L-Valine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-methylbutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-XWEZEGGSDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721136 "Beilstein Registry Number"
xref: Gmelin:2827 "Gmelin Registry Number"
xref: ChemIDplus:72-18-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:72-18-4 "CAS Registry Number"
xref: MSDchem:VAL_LFOH "MSDchem"
xref: KEGG COMPOUND:C00183 "KEGG COMPOUND"
xref: KEGG COMPOUND:72-18-4 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:27477
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:16467
name: L-arginine
alt_id: CHEBI:21235
alt_id: CHEBI:6185
alt_id: CHEBI:13077
alt_id: CHEBI:511450
def: "The L isomer of arginine." []
synonym: "(2S)-2-amino-5-(carbamimidamido)pentanoic acid" EXACT [IUPAC:]
synonym: "L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-arginine" EXACT [NIST Chemistry WebBook:]
synonym: "L-Arginin" EXACT [ChEBI:]
synonym: "(2S)-2-amino-5-guanidinopentanoic acid" EXACT [JCBN:]
synonym: "(S)-2-amino-5-guanidinopentanoic acid" EXACT [ChEBI:]
synonym: "Arg" RELATED [ChEBI:]
synonym: "R" RELATED [ChEBI:]
synonym: "L-Arginine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Amino-5-guanidinovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(N)=N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10-11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-MFTVYZFODP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:74-79-3 "CAS Registry Number"
xref: ChemIDplus:1725413 "Beilstein Registry Number"
xref: Gmelin:83283 "Gmelin Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
xref: ChemIDplus:74-79-3 "CAS Registry Number"
xref: KEGG COMPOUND:74-79-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00062 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15816
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" EXACT [JCBN:]
synonym: "N'-[(4S)-4-amino-4-carboxybutyl]carbamimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N'-[(4S)-4-amino-4-carboxybutyl]guanidino" EXACT [ChEBI:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22618
relationship: is_substituent_group_from CHEBI:16467
relationship: is_enantiomer_of CHEBI:32694

[Term]
id: CHEBI:17196
name: L-asparagine
alt_id: CHEBI:13083
alt_id: CHEBI:21242
alt_id: CHEBI:185364
alt_id: CHEBI:6191
alt_id: CHEBI:40902
def: "An asparagine that has formula C4H8N2O3." []
synonym: "(2S)-2,4-diamino-4-oxobutanoic acid" EXACT [IUPAC:]
synonym: "Asn" RELATED [NIST Chemistry WebBook:]
synonym: "(S)-2-amino-3-carbamoylpropanoic acid" EXACT [ChEBI:]
synonym: "L-Asparagin" EXACT [ChEBI:]
synonym: "alpha-aminosuccinamic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-carbamoylpropanoic acid" EXACT [JCBN:]
synonym: "N" RELATED [NIST Chemistry WebBook:]
synonym: "L-aspartic acid beta-amide" EXACT [ChEBI:]
synonym: "L-2-aminosuccinamic acid" EXACT [ChemIDplus:]
synonym: "L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-asparagine" EXACT [UniProt:]
synonym: "2-Aminosuccinamic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Asparagine" EXACT [KEGG COMPOUND:]
synonym: "ASPARAGINE" RELATED [MSDchem:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1/f/h8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-VYAUFGAVDT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:70-47-3 "CAS Registry Number"
xref: ChemIDplus:70-47-3 "CAS Registry Number"
xref: Gmelin:3334 "Gmelin Registry Number"
xref: Beilstein:1723527 "Beilstein Registry Number"
xref: KEGG COMPOUND:70-47-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00152 "KEGG COMPOUND"
xref: MSDchem:ASN_LFOH "MSDchem"
relationship: is_enantiomer_of CHEBI:28159
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" EXACT [JCBN:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22655
relationship: is_enantiomer_of CHEBI:32659
relationship: is_substituent_group_from CHEBI:17196

[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:12646
alt_id: CHEBI:7388
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h61-65,91H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAGOYFHDXMPZDS-QXSYDLRFDV" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00179 "KEGG GLYCAN"
is_a: CHEBI:49236
is_a: CHEBI:22485
relationship: has_functional_parent CHEBI:17196
relationship: is_tautomer_of CHEBI:58651

[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: "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" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h62-66,92H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIOILIBSCHTXHY-FCBMLLQKDT" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00016 "KEGG GLYCAN"
is_a: CHEBI:49236
is_a: CHEBI:22485
relationship: has_functional_parent CHEBI:17196
relationship: is_tautomer_of CHEBI:58650

[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:7391
alt_id: CHEBI:12644
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h62-66,92H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHHWCYHEEOCEOF-DWCOIXFTDN" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00178 "KEGG GLYCAN"
is_a: CHEBI:49236
is_a: CHEBI:22485
relationship: has_functional_parent CHEBI:17196
relationship: is_tautomer_of CHEBI:58649

[Term]
id: CHEBI:32982
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
alt_id: CHEBI:7389
alt_id: CHEBI:12643
def: "A glucosaminoglycan that has formula C54H90N6O38." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h56-60,84H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPORYLBXQJDYFC-YAMKKBCZDS" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00015 "KEGG GLYCAN"
is_a: CHEBI:49236
is_a: CHEBI:22485
relationship: has_functional_parent CHEBI:17196
relationship: is_tautomer_of CHEBI:58648

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h52-54,78H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVQQZQXOYFWCKT-OCWBIALUDX" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G10806 "KEGG GLYCAN"
relationship: has_functional_parent CHEBI:17196
is_a: CHEBI:49236
is_a: CHEBI:22485

[Term]
id: CHEBI:52987
name: L-asparagine derivative
is_a: CHEBI:22654
relationship: has_functional_parent CHEBI:17196

[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
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: N4-methyl-L-asparagine
alt_id: CHEBI:44077
alt_id: CHEBI:21838
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" EXACT [ChemIDplus:]
synonym: "N(a)-tert-Butoxycarbonyl-L-asparagine" EXACT [ChemIDplus:]
synonym: "N-alpha-Boc-L-asparagine" EXACT [KEGG COMPOUND:]
synonym: "N2-((1,1-Dimethylethoxy)carbonyl)-L-asparagine" EXACT [ChemIDplus:]
synonym: "N2-((tert-Butoxy)carbonyl)-L-asparagine" EXACT [ChemIDplus:]
synonym: "N-(tert-Butoxycarbonyl)-L-asparagine" EXACT [ChemIDplus:]
synonym: "N-(tert-Butoxycarbonyl)asparagine" EXACT [ChemIDplus:]
synonym: "tert-Butyloxycarbonyl-L-asparagine" EXACT [ChemIDplus:]
synonym: "Boc-Asn" EXACT [KEGG COMPOUND:]
synonym: "tert-Butoxycarbonylasparagine" EXACT [ChemIDplus:]
synonym: "tert-Butoxycarbonyl-L-asparagine" EXACT [ChemIDplus:]
synonym: "N(2)-(tert-butoxycarbonyl)-L-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYYSQDHBALBGHX-PMLNJBPMDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1977963 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01410 "KEGG COMPOUND"
xref: ChemIDplus:7536-55-2 "CAS Registry Number"
xref: KEGG COMPOUND:7536-55-2 "CAS Registry Number"
is_a: CHEBI:52987
relationship: has_functional_parent CHEBI:17196

[Term]
id: CHEBI:16015
name: L-glutamic acid
alt_id: CHEBI:21304
alt_id: CHEBI:42825
alt_id: CHEBI:138899
alt_id: CHEBI:6224
alt_id: CHEBI:487772
alt_id: CHEBI:182582
def: "A glutamic acid that has formula C5H9NO4." []
synonym: "acide glutamique" EXACT INN [ChEBI:]
synonym: "L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Glutaminsaeure" EXACT [ChEBI:]
synonym: "glutamic acid" RELATED INN [ChEBI:]
synonym: "acidum glutamicum" EXACT INN [ChEBI:]
synonym: "acido glutamico" EXACT INN [ChEBI:]
synonym: "(S)-2-aminopentanedioic acid" EXACT [ChEBI:]
synonym: "(S)-glutamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "E" RELATED [ChEBI:]
synonym: "Glu" RELATED [ChEBI:]
synonym: "GLUTAMIC ACID" EXACT [MSDchem:]
synonym: "L-Glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Glutaminic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-IQTGVIGADK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56-86-0 "CAS Registry Number"
xref: Beilstein:1723801 "Beilstein Registry Number"
xref: Gmelin:3502 "Gmelin Registry Number"
xref: DrugBank:DB00142 "DrugBank"
xref: NIST Chemistry WebBook:56-86-0 "CAS Registry Number"
xref: MSDchem:GLU_LFOH "MSDchem"
xref: KEGG COMPOUND:56-86-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00025 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15966
relationship: has_role CHEBI:50733
is_a: CHEBI:18237
is_a: CHEBI:15705
relationship: has_role CHEBI:25512
relationship: is_conjugate_acid_of CHEBI:29985

[Term]
id: CHEBI:16440
name: N-methyl-L-glutamic acid
alt_id: CHEBI:21755
alt_id: CHEBI:7311
def: "A methyl-L-glutamic acid that has formula C6H11NO4." []
synonym: "(2S)-2-(methylamino)pentanedioic acid" EXACT [ChEBI:]
synonym: "N-methyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methyl-L-glutamic acid" EXACT [ChEBI:]
synonym: "N-Methyl-L-glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLBVNMSMFQMKEY-ZEACDCQADE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01046 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16015
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
alt_id: CHEBI:432945
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" EXACT [IUPAC:]
synonym: "L-erythro-4-hydroxyglutamic acid" EXACT [ChEBI:]
synonym: "C5H9NO5" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[C@@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-CXNLYDIODI" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05947 "KEGG COMPOUND"
xref: Beilstein:1725871 "Beilstein Registry Number"
is_a: CHEBI:24315
relationship: has_functional_parent CHEBI:16015

[Term]
id: CHEBI:18050
name: L-glutamine
alt_id: CHEBI:6227
alt_id: CHEBI:185305
alt_id: CHEBI:21308
alt_id: CHEBI:13110
alt_id: CHEBI:42812
def: "A glutamine that has formula C5H10N2O3." []
synonym: "L-Glutaminsaeure-5-amid" EXACT [ChEBI:]
synonym: "L-glutamic acid gamma-amide" EXACT [NIST Chemistry WebBook:]
synonym: "L-Glutamin" EXACT [ChEBI:]
synonym: "(2S)-2-amino-4-carbamoylbutanoic acid" EXACT [JCBN:]
synonym: "(S)-2,5-diamino-5-oxopentanoic acid" EXACT [ChEBI:]
synonym: "L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(+)-glutamine" EXACT [ChemIDplus:]
synonym: "(2S)-2,5-diamino-5-oxopentanoic acid" EXACT [IUPAC:]
synonym: "L-Glutamine" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminoglutaramic acid" EXACT [KEGG COMPOUND:]
synonym: "L-2-aminoglutaramic acid" EXACT [ChEBI:]
synonym: "Q" RELATED [ChEBI:]
synonym: "GLUTAMINE" EXACT [MSDchem:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-ISQTXBHGDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1723797 "Beilstein Registry Number"
xref: Gmelin:3509 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:56-85-9 "CAS Registry Number"
xref: ChemIDplus:56-85-9 "CAS Registry Number"
xref: KEGG COMPOUND:56-85-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00064 "KEGG COMPOUND"
xref: MSDchem:GLN_LFOH "MSDchem"
relationship: is_enantiomer_of CHEBI:17061
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:45159
alt_id: CHEBI:6286
alt_id: CHEBI:184637
alt_id: CHEBI:13154
def: "A proline that has formula C5H9NO2." []
synonym: "L-Prolin" EXACT [ChEBI:]
synonym: "(2S)-pyrrolidine-2-carboxylic acid" EXACT [IUPAC:]
synonym: "(S)-pyrrolidine-2-carboxylic acid" EXACT [ChEBI:]
synonym: "L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-proline" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-(S)-proline" EXACT [NIST Chemistry WebBook:]
synonym: "P" RELATED [ChEBI:]
synonym: "PROLINE" EXACT [MSDchem:]
synonym: "2-Pyrrolidinecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-XWEZEGGSDT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:147-85-3 "CAS Registry Number"
xref: Gmelin:50152 "Gmelin Registry Number"
xref: Beilstein:80810 "Beilstein Registry Number"
xref: ChemIDplus:147-85-3 "CAS Registry Number"
xref: MSDchem:PRO_LFOH "MSDchem"
xref: KEGG COMPOUND:C00148 "KEGG COMPOUND"
xref: KEGG COMPOUND:147-85-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16313
relationship: is_conjugate_base_of CHEBI:32864
relationship: is_conjugate_acid_of CHEBI:32862
is_a: CHEBI:26271
relationship: has_role CHEBI:23366
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
alt_id: CHEBI:486201
def: "A 5-oxoproline that has formula C5H7NO3." []
synonym: "PYROGLUTAMIC ACID" RELATED [MSDchem:]
synonym: "(S)-pyroglutamic acid" EXACT [ChemIDplus:]
synonym: "pidolic acid" EXACT [ChemIDplus:]
synonym: "5-oxo-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-2-pyrrolidone-5-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-2-pyrrolidone-5-carboxylic acid" EXACT [ChemIDplus:]
synonym: "5-Oxo-L-proline" EXACT [KEGG COMPOUND:]
synonym: "L-5-Pyrrolidone-2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Pyroglutamic acid" EXACT [KEGG COMPOUND:]
synonym: "5-oxo-L-proline" EXACT [UniProt:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(=O)N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-NEWVVPMODF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5251861 "Beilstein Registry Number"
xref: Beilstein:82132 "Beilstein Registry Number"
xref: MSDchem:PCA "MSDchem"
xref: Gmelin:1125330 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:98-79-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02238 "KEGG COMPOUND"
xref: KEGG COMPOUND:98-79-3 "CAS Registry Number"
xref: ChemIDplus:98-79-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17203
relationship: is_enantiomer_of CHEBI:16924
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" EXACT [ChemIDplus:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC(=O)CN1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFXAFXVXPMUQCQ-PLBDYLFSDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:82135 "Beilstein Registry Number"
xref: ChemIDplus:2002-02-0 "CAS Registry Number"
is_a: CHEBI:37011
relationship: has_functional_parent CHEBI:17203
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWNGLKPRXKKTPK-WKZYHKGYDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:387726 "Beilstein Registry Number"
is_a: CHEBI:23791
is_a: CHEBI:46776
is_a: CHEBI:46701
relationship: has_functional_parent CHEBI:17203

[Term]
id: CHEBI:18240
name: 4-hydroxy-L-proline
alt_id: CHEBI:1852
alt_id: CHEBI:11999
def: "A hydroxypyrrolidine that has formula C5H9NO3." []
synonym: "4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-4-hydroxypyrrolidine-2-carboxylic acid" EXACT [IUPAC:]
synonym: "L-Hydroxyproline" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxy-L-proline" EXACT [UniProt:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CN[C@@H](C1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-YIPYZGPODM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:51-35-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01015 "KEGG COMPOUND"
is_a: CHEBI:26273
is_a: CHEBI:46773
relationship: has_functional_parent CHEBI:17203
is_a: CHEBI:46701
relationship: is_tautomer_of CHEBI:58419

[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: "1-(2,4-Dinitrophenyl)-L-proline" EXACT [ChemIDplus:]
synonym: "DNP-L-Pro" EXACT [ChEBI:]
synonym: "DNP-Pro" RELATED [ChEBI:]
synonym: "C11H11N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H]1CCCN1c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVZXUWLTGGBNHL-GTNTULIADP" EXACT InChIKey [ChEBI:]
xref: Beilstein:93597 "Beilstein Registry Number"
xref: Beilstein:5608202 "Beilstein Registry Number"
xref: ChemIDplus:1655-55-6 "CAS Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:26273
is_a: CHEBI:38260
is_a: CHEBI:33704
is_a: CHEBI:35716
relationship: has_functional_parent CHEBI:17203

[Term]
id: CHEBI:15971
name: L-histidine
alt_id: CHEBI:13117
alt_id: CHEBI:43239
alt_id: CHEBI:43048
alt_id: CHEBI:119883
alt_id: CHEBI:43190
alt_id: CHEBI:43114
alt_id: CHEBI:21324
alt_id: CHEBI:6240
def: "The L-enantiomer of the amino acid histidine." []
synonym: "L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-(-)-histidine" EXACT [NIST Chemistry WebBook:]
synonym: "HISTIDINE" EXACT [MSDchem:]
synonym: "(S)-alpha-amino-1H-Imidazole-4-propanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Histidin" EXACT [ChEBI:]
synonym: "(S)-alpha-Amino-1H-imidazole-4-propionic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Histidine" EXACT [KEGG COMPOUND:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1c[nH]cn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-QLMCEAFFDW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:71-00-1 "CAS Registry Number"
xref: Beilstein:84088 "Beilstein Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: MSDchem:HIS "MSDchem"
xref: ChemIDplus:71-00-1 "CAS Registry Number"
xref: Gmelin:83042 "Gmelin Registry Number"
xref: KEGG COMPOUND:71-00-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00135 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:27947
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" EXACT [JCBN:]
synonym: "5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(pros)-L-histidino" EXACT [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15971
is_a: CHEBI:32533
relationship: is_enantiomer_of CHEBI:32520

[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" EXACT [JCBN:]
synonym: "N-tele-L-histidino" EXACT [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15971
is_a: CHEBI:32534
relationship: is_enantiomer_of CHEBI:32521

[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" EXACT [ChEBI:]
synonym: "N-acetyl-1-[(2R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "R-HNE-histidine" EXACT [ChEBI:]
synonym: "(R)-HNE-histidine" EXACT [ChEBI:]
synonym: "C17H27N3O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCC)OC(O)CC1n1cnc(C[C@H](NC(C)=O)C(O)=O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INPAKWNFLOQYEI-ZAILKYEHDI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16603628 "PubMed citation"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:15971

[Term]
id: CHEBI:16977
name: L-alanine
alt_id: CHEBI:21216
alt_id: CHEBI:120118
alt_id: CHEBI:40734
alt_id: CHEBI:13069
alt_id: CHEBI:46308
alt_id: CHEBI:6171
def: "An alanine that has formula C3H7NO2." []
synonym: "(S)-2-aminopropanoic acid" EXACT [ChEBI:]
synonym: "L-alpha-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "Ala" RELATED [NIST Chemistry WebBook:]
synonym: "L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Alanin" EXACT [ChEBI:]
synonym: "(S)-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-2-aminopropanoic acid" EXACT [IUPAC:]
synonym: "A" RELATED [ChEBI:]
synonym: "ALANINE" RELATED [MSDchem:]
synonym: "L-Alanine" EXACT [KEGG COMPOUND:]
synonym: "L-alpha-Alanine" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-SNQCPAJUDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720248 "Beilstein Registry Number"
xref: Gmelin:49628 "Gmelin Registry Number"
xref: ChemIDplus:56-41-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:56-41-7 "CAS Registry Number"
xref: MSDchem:ALA_LFOH "MSDchem"
xref: KEGG COMPOUND:C00041 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-41-7 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:15570
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-alpha-formylglycine
alt_id: CHEBI:21210
alt_id: CHEBI:1020
def: "The L-enantiomer of alpha-formylglycine." []
synonym: "3-oxo-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Ammoniomalonate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Aminomalonate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMTCKNXTTXDPJX-ODVHTPRODB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11822 "KEGG COMPOUND"
is_a: CHEBI:17740
relationship: is_conjugate_acid_of CHEBI:58671
is_a: CHEBI:20155
relationship: has_functional_parent CHEBI:16977

[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" EXACT [MSDchem:]
synonym: "Ala-TBODA" EXACT [ChEBI:]
synonym: "(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one" EXACT [ChEBI:]
synonym: "C9H15N3O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C(=O)c1nnc(o1)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVDZDTVFUVTTDU-YFKPBYRVBR" EXACT InChIKey [ChEBI:]
xref: MSDchem:ATX "MSDchem"
is_a: CHEBI:46810
relationship: has_functional_parent CHEBI:16977

[Term]
id: CHEBI:17115
name: L-serine
alt_id: CHEBI:45597
alt_id: CHEBI:45440
alt_id: CHEBI:45677
alt_id: CHEBI:45590
alt_id: CHEBI:6301
alt_id: CHEBI:45451
alt_id: CHEBI:21387
alt_id: CHEBI:109413
alt_id: CHEBI:13167
def: "The L-enantiomer of serine." []
synonym: "SERINE" EXACT [MSDchem:]
synonym: "L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-serine" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-hydroxypropanoic acid" EXACT [IUPAC:]
synonym: "L-(-)-serine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-2-amino-3-hydroxypropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(-)-serine" EXACT [NIST Chemistry WebBook:]
synonym: "L-Serin" EXACT [ChEBI:]
synonym: "L-2-Amino-3-hydroxypropionic acid" EXACT [KEGG COMPOUND:]
synonym: "L-3-Hydroxy-alanine" EXACT [KEGG COMPOUND:]
synonym: "L-Serine" EXACT [KEGG COMPOUND:]
synonym: "Ser" RELATED [ChEBI:]
synonym: "S" RELATED [ChEBI:]
synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-ODVHTPRODA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2570 "Gmelin Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:56-45-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:56-45-1 "CAS Registry Number"
xref: Beilstein:1721404 "Beilstein Registry Number"
xref: MSDchem:SER "MSDchem"
xref: KEGG COMPOUND:C00065 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-45-1 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:33384
relationship: is_enantiomer_of CHEBI:16523
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBQZBOCQYMVLTC-AQCWBKAUDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1655-64-7 "CAS Registry Number"
xref: Beilstein:2169458 "Beilstein Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:26649
relationship: has_part CHEBI:24712
is_a: CHEBI:33704
is_a: CHEBI:35716
relationship: has_functional_parent CHEBI:17115

[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" EXACT [KEGG COMPOUND:]
synonym: "D-amino acid" EXACT [UniProt:]
synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00405 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "D-Selenozystein" EXACT [ChEBI:]
synonym: "D-selenocysteine" EXACT [JCBN:]
synonym: "C3H7NO2Se" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C[SeH])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-FIXCMCSDDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6965000 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:16633
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" EXACT [IUPAC:]
synonym: "D-alloisoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "allo-D-isoleucine" EXACT [ChemIDplus:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-BFTNZYFMDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1721794 "Beilstein Registry Number"
xref: Gmelin:1317451 "Gmelin Registry Number"
xref: ChemIDplus:1509-35-9 "CAS Registry Number"
is_a: CHEBI:22359
is_a: CHEBI:16733
relationship: is_enantiomer_of CHEBI:43433

[Term]
id: CHEBI:28797
name: D-alpha-aminobutyric acid
alt_id: CHEBI:40463
alt_id: CHEBI:20888
alt_id: CHEBI:4079
def: "An alpha-aminobutyric acid that has formula C4H9NO2." []
synonym: "D-(-)-2-aminobutyric acid" EXACT [ChemIDplus:]
synonym: "D-2-Aminobuttersaeure" EXACT [ChEBI:]
synonym: "(2R)-2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-AMINOBUTYRIC ACID" EXACT [MSDchem:]
synonym: "D-2-Aminobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminobutyrate" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Aminobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-BOGZQWFHDJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01100043 "LIPID MAPS instance"
xref: Gmelin:984641 "Gmelin Registry Number"
xref: Beilstein:1720934 "Beilstein Registry Number"
xref: MSDchem:ABA_LFOH "MSDchem"
xref: ChemIDplus:2623-91-8 "CAS Registry Number"
xref: KEGG COMPOUND:2623-91-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02261 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:35619
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-BOGZQWFHDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:6890226 "Beilstein Registry Number"
is_a: CHEBI:9068
is_a: CHEBI:16733
relationship: is_enantiomer_of CHEBI:27812
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" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl aspartic acid" EXACT [ChemIDplus:]
synonym: "Methyl aspartic acid" EXACT [ChemIDplus:]
synonym: "N-Methylaspartate" EXACT [ChemIDplus:]
synonym: "N-Methyl-D-aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-D-aspartate" EXACT [KEGG COMPOUND:]
synonym: "N-methyl-D-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Methylamino-succinic acid" EXACT [ChEMBL:]
synonym: "2-Methylamino-succinic acid" EXACT [ChEMBL:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOKKHZGPKSLGJE-VCKMXKKJDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724431 "Beilstein Registry Number"
xref: ChemIDplus:6384-92-5 "CAS Registry Number"
xref: KEGG COMPOUND:C12269 "KEGG COMPOUND"
xref: ChEMBL:2170646 "PubMed citation"
xref: ChEMBL:3351864 "PubMed citation"
xref: ChEMBL:10514280 "PubMed citation"
xref: ChEMBL:9572889 "PubMed citation"
xref: ChEMBL:1967316 "PubMed citation"
xref: ChEMBL:8568805 "PubMed citation"
xref: ChEMBL:10893301 "PubMed citation"
is_a: CHEBI:16733
is_a: CHEBI:22661
relationship: has_role CHEBI:35942

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-FWAJJZRJDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:10168388 "Beilstein Registry Number"
xref: Beilstein:5273438 "Beilstein Registry Number"
is_a: CHEBI:55354
is_a: CHEBI:47997
relationship: is_enantiomer_of CHEBI:47356
is_a: CHEBI:16733

[Term]
id: CHEBI:16998
name: D-phenylalanine
alt_id: CHEBI:13007
alt_id: CHEBI:42207
alt_id: CHEBI:4224
alt_id: CHEBI:453820
alt_id: CHEBI:21067
def: "A phenylalanine that has formula C9H11NO2." []
synonym: "phenylalanine D-form" EXACT [ChemIDplus:]
synonym: "D-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-phenylalanine" EXACT [UniProt:]
synonym: "D-PHENYLALANINE" EXACT [MSDchem:]
synonym: "D-alpha-Amino-beta-phenylpropionic acid" EXACT [KEGG COMPOUND:]
synonym: "D-Phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-XZZDZRIKDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:83219 "Gmelin Registry Number"
xref: Beilstein:2804068 "Beilstein Registry Number"
xref: ChemIDplus:673-06-3 "CAS Registry Number"
xref: MSDchem:DPN "MSDchem"
xref: KEGG COMPOUND:673-06-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02265 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17295
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" EXACT [JCBN:]
synonym: "-D-Phe" EXACT [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25986
relationship: is_enantiomer_of CHEBI:32501
relationship: is_substituent_group_from CHEBI:16998

[Term]
id: CHEBI:16296
name: D-tryptophan
alt_id: CHEBI:13028
alt_id: CHEBI:42157
alt_id: CHEBI:21110
alt_id: CHEBI:4257
alt_id: CHEBI:201009
def: "A tryptophan that has formula C11H12N2O2." []
synonym: "D-TRYPTOPHAN" EXACT [MSDchem:]
synonym: "(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid" EXACT [IUPAC:]
synonym: "D-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-tryptophan" EXACT [ChemIDplus:]
synonym: "D-Tryptophan" EXACT [KEGG COMPOUND:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-LBZSZPPHDX" EXACT InChIKey [ChEBI:]
xref: MSDchem:DTR "MSDchem"
xref: ChemIDplus:153-94-6 "CAS Registry Number"
xref: Gmelin:83743 "Gmelin Registry Number"
xref: Beilstein:86198 "Beilstein Registry Number"
xref: KEGG COMPOUND:153-94-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00525 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16828
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" EXACT [JCBN:]
synonym: "-D-Trp" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-D-tryptophano" EXACT [ChEBI:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27165
relationship: is_enantiomer_of CHEBI:32708
relationship: is_substituent_group_from CHEBI:16296

[Term]
id: CHEBI:32720
name: 1-D-tryptophano group
synonym: "1-D-tryptophano" EXACT [JCBN:]
synonym: "3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-tryptophan-1-yl" EXACT [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32731
relationship: is_enantiomer_of CHEBI:32710
relationship: is_substituent_group_from CHEBI:16296

[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" EXACT [ChEBI:]
synonym: "D-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [IUPAC:]
synonym: "(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid" EXACT [KEGG COMPOUND:]
synonym: "D-Tyrosine" EXACT [KEGG COMPOUND:]
synonym: "(R)-3-(p-Hydroxyphenyl)alanine" EXACT [KEGG COMPOUND:]
synonym: "D-TYROSINE" EXACT [MSDchem:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-SQFIXDETDH" EXACT InChIKey [ChEBI:]
xref: Gmelin:603524 "Gmelin Registry Number"
xref: Beilstein:2212157 "Beilstein Registry Number"
xref: ChemIDplus:556-02-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06420 "KEGG COMPOUND"
xref: KEGG COMPOUND:556-02-5 "CAS Registry Number"
xref: MSDchem:DTY "MSDchem"
relationship: is_enantiomer_of CHEBI:17895
relationship: is_conjugate_acid_of CHEBI:32773
relationship: is_conjugate_base_of CHEBI:32775
relationship: is_tautomer_of CHEBI:58570
is_a: CHEBI:18186
is_a: CHEBI:16733

[Term]
id: CHEBI:32779
name: D-tyrosino group
synonym: "-D-Tyr" EXACT [JCBN:]
synonym: "D-tyrosino" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27178
relationship: is_enantiomer_of CHEBI:46857
relationship: is_substituent_group_from CHEBI:28479

[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" EXACT [JCBN:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32788
relationship: is_enantiomer_of CHEBI:32768
relationship: is_substituent_group_from CHEBI:28479

[Term]
id: CHEBI:32770
name: 3-fluoro-D-tyrosine
def: "An organofluorine compound that has formula C9H10FNO3." []
synonym: "D-3-fluorotyrosine" EXACT [ChemIDplus:]
synonym: "(2R)-2-amino-3-(3-fluoro-4-hydroxyphenyl)propanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIIAUOZUUGXERI-IKBVXDACDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64024-06-2 "CAS Registry Number"
xref: Beilstein:3204803 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28479
is_a: CHEBI:37143

[Term]
id: CHEBI:17364
name: D-aspartic acid
alt_id: CHEBI:138933
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" EXACT [ChEBI:]
synonym: "(R)-2-aminobutanedioic acid" EXACT [ChEBI:]
synonym: "(R)-2-aminosuccinic acid" EXACT [ChEBI:]
synonym: "D-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aspartic acid D-form" EXACT [ChemIDplus:]
synonym: "D-Aspartic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-UNARHQRYDP" EXACT InChIKey [ChEBI:]
xref: Gmelin:602084 "Gmelin Registry Number"
xref: Beilstein:1723529 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1783-96-6 "CAS Registry Number"
xref: ChemIDplus:1783-96-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00402 "KEGG COMPOUND"
xref: KEGG COMPOUND:1783-96-6 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17053
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:13027
alt_id: CHEBI:4254
alt_id: CHEBI:21107
def: "A threonine that has formula C4H9NO3." []
synonym: "D-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Threonin" EXACT [ChEBI:]
synonym: "(2R,3S)-2-amino-3-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "D-THREONINE" EXACT [MSDchem:]
synonym: "D-threonine" EXACT [UniProt:]
synonym: "D-2-Amino-3-hydroxybutyric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-WWNVFJMODF" EXACT InChIKey [ChEBI:]
xref: MSDchem:DTH "MSDchem"
xref: ChemIDplus:632-20-2 "CAS Registry Number"
xref: ChemIDplus:1721643 "Beilstein Registry Number"
xref: Beilstein:4656043 "Beilstein Registry Number"
xref: Gmelin:874136 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00820 "KEGG COMPOUND"
xref: KEGG COMPOUND:632-20-2 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16857
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" EXACT [JCBN:]
synonym: "[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Thr" EXACT [JCBN:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26988
relationship: is_substituent_group_from CHEBI:16398
relationship: is_enantiomer_of CHEBI:32824

[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" EXACT [JCBN:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26985
relationship: is_enantiomer_of CHEBI:32825
relationship: is_substituent_group_from CHEBI:16398

[Term]
id: CHEBI:27730
name: D-isoleucine
alt_id: CHEBI:42091
alt_id: CHEBI:21044
alt_id: CHEBI:4201
def: "An isoleucine that has formula C6H13NO2." []
synonym: "D-isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2-amino-3-methylpentanoic acid" EXACT [IUPAC:]
synonym: "D-ISOLEUCINE" EXACT [MSDchem:]
synonym: "D-Isoleucine" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Amino-(S)-3-methylvaleric acid" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H](C)[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-FVIFFNQFDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721793 "Beilstein Registry Number"
xref: Gmelin:278733 "Gmelin Registry Number"
xref: ChemIDplus:319-78-8 "CAS Registry Number"
xref: MSDchem:DIL "MSDchem"
xref: KEGG COMPOUND:C06418 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17191
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" EXACT [JCBN:]
synonym: "D-isoleucino" EXACT [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32614
relationship: is_substituent_group_from CHEBI:27730
relationship: is_enantiomer_of CHEBI:32607

[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" EXACT [NIST Chemistry WebBook:]
synonym: "D-Leuzin" EXACT [ChEBI:]
synonym: "D-leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-4-methylpentanoic acid" EXACT [IUPAC:]
synonym: "(R)-leucine" EXACT [ChemIDplus:]
synonym: "D-Leucin" EXACT [ChEBI:]
synonym: "D-LEUCINE" EXACT [MSDchem:]
synonym: "D-Leucine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Amino-4-methylvaleric acid" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-SCXRMYBXDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:328-38-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:328-38-1 "CAS Registry Number"
xref: Beilstein:1721721 "Beilstein Registry Number"
xref: Gmelin:82675 "Gmelin Registry Number"
xref: MSDchem:DLE "MSDchem"
xref: KEGG COMPOUND:328-38-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01570 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15603
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" EXACT [JCBN:]
synonym: "D-leucino" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-3-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32629
relationship: is_substituent_group_from CHEBI:28225
relationship: is_enantiomer_of CHEBI:32622

[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" EXACT [NIST Chemistry WebBook:]
synonym: "(2R)-2-amino-3-methylbutanoic acid" EXACT [IUPAC:]
synonym: "D-Valin" EXACT [ChEBI:]
synonym: "D-Valine" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Amino-3-methylbutyric acid" EXACT [KEGG COMPOUND:]
synonym: "D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-HWFVJUDGDJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:640-68-6 "CAS Registry Number"
xref: Beilstein:1721135 "Beilstein Registry Number"
xref: ChemIDplus:640-68-6 "CAS Registry Number"
xref: Gmelin:82413 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06417 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16414
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" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-2-methylpropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Val" EXACT [JCBN:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27268
relationship: is_enantiomer_of CHEBI:32854
relationship: is_substituent_group_from CHEBI:27477

[Term]
id: CHEBI:15570
name: D-alanine
alt_id: CHEBI:10840
alt_id: CHEBI:41877
alt_id: CHEBI:41848
alt_id: CHEBI:4087
alt_id: CHEBI:20893
alt_id: CHEBI:12899
alt_id: CHEBI:41756
alt_id: CHEBI:41798
alt_id: CHEBI:204181
def: "The D-enantiomer of alanine." []
synonym: "(R)-2-aminopropanoic acid" EXACT [ChEBI:]
synonym: "D-alpha-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "(2R)-2-aminopropanoic acid" EXACT [IUPAC:]
synonym: "D-Alanin" EXACT [ChEBI:]
synonym: "D-alpha-aminopropionic acid" EXACT [ChEBI:]
synonym: "D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Alanine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-FIXCMCSDDI" EXACT InChIKey [ChEBI:]
xref: Gmelin:82157 "Gmelin Registry Number"
xref: Beilstein:1720249 "Beilstein Registry Number"
xref: ChemIDplus:338-69-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:338-69-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00133 "KEGG COMPOUND"
xref: KEGG COMPOUND:338-69-2 "CAS Registry Number"
xref: MSDchem:DAL_DL "MSDchem"
relationship: is_enantiomer_of CHEBI:16977
relationship: is_conjugate_base_of CHEBI:32436
relationship: is_conjugate_acid_of CHEBI:32435
relationship: is_tautomer_of CHEBI:57416
is_a: CHEBI:16733
is_a: CHEBI:16449

[Term]
id: CHEBI:32438
name: D-alanino group
synonym: "D-alanino" EXACT [JCBN:]
synonym: "-D-Ala" EXACT [JCBN:]
synonym: "[(1R)-1-carboxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22279
relationship: is_enantiomer_of CHEBI:32434
relationship: is_substituent_group_from CHEBI:15570

[Term]
id: CHEBI:16439
name: N-(carboxymethyl)-D-alanine
alt_id: CHEBI:21481
alt_id: CHEBI:12436
alt_id: CHEBI:7096
def: "An alanine derivative that has formula C5H9NO4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYUPSBLFPTWJLC-VCKMXKKJDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03790 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15570

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-ZIFVVRPDDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3596363 "Beilstein Registry Number"
is_a: CHEBI:26401
relationship: has_functional_parent CHEBI:15570

[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" EXACT [ChEBI:]
synonym: "D-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-5-guanidinopentanoic acid" EXACT [JCBN:]
synonym: "(2R)-2-amino-5-(carbamimidamido)pentanoic acid" EXACT [IUPAC:]
synonym: "(R)-2-amino-5-guanidinopentanoic acid" EXACT [ChEBI:]
synonym: "D-arginine" EXACT [UniProt:]
synonym: "D-2-Amino-5-guanidinovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "D-Arginine" EXACT [KEGG COMPOUND:]
synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCCNC(N)=N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10-11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-VONSGBLEDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:157-06-2 "CAS Registry Number"
xref: Beilstein:1725412 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:157-06-2 "CAS Registry Number"
xref: Gmelin:364938 "Gmelin Registry Number"
xref: KEGG COMPOUND:157-06-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00792 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16467
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(omega)-D-arginino" EXACT [JCBN:]
synonym: "N'-[(4R)-4-amino-4-carboxybutyl]guanidino" EXACT [ChEBI:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22618
relationship: is_substituent_group_from CHEBI:15816
relationship: is_enantiomer_of CHEBI:32686

[Term]
id: CHEBI:32693
name: N(2)-D-arginino group
synonym: "-D-Arg" EXACT [JCBN:]
synonym: "N(alpha)-D-arginino" EXACT [ChEBI:]
synonym: "N(2)-D-arginino" EXACT [JCBN:]
synonym: "[(1R)-4-carbamimidamido-1-carboxybutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32698
relationship: is_substituent_group_from CHEBI:15816
relationship: is_enantiomer_of CHEBI:32685

[Term]
id: CHEBI:28159
name: D-asparagine
alt_id: CHEBI:4107
alt_id: CHEBI:20918
def: "An asparagine that has formula C4H8N2O3." []
synonym: "D-2-aminosuccinamic acid" EXACT [ChEBI:]
synonym: "D-Asparagin" EXACT [ChEBI:]
synonym: "(2R)-2-amino-3-carbamoylpropanoic acid" EXACT [JCBN:]
synonym: "D-aspartic acid beta-amide" EXACT [ChEBI:]
synonym: "D-asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2,4-diamino-4-oxobutanoic acid" EXACT [IUPAC:]
synonym: "(R)-2-amino-3-carbamoylpropanoic acid" EXACT [ChEBI:]
synonym: "D-Asparagine" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1/f/h8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-PKYFNBNYDB" EXACT InChIKey [ChEBI:]
xref: Gmelin:101784 "Gmelin Registry Number"
xref: ChemIDplus:2058-58-4 "CAS Registry Number"
xref: Beilstein:1723526 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01905 "KEGG COMPOUND"
xref: KEGG COMPOUND:2058-58-4 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17196
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" EXACT [JCBN:]
synonym: "N(alpha)-D-asparagino" EXACT [ChEBI:]
synonym: "-D-Asn" EXACT [JCBN:]
synonym: "[(1R)-3-amino-1-carboxy-3-oxopropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32662
relationship: is_substituent_group_from CHEBI:28159
relationship: is_enantiomer_of CHEBI:32654

[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" EXACT [JCBN:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22655
relationship: is_enantiomer_of CHEBI:32655
relationship: is_substituent_group_from CHEBI:28159

[Term]
id: CHEBI:15966
name: D-glutamic acid
alt_id: CHEBI:4183
alt_id: CHEBI:216265
alt_id: CHEBI:21023
def: "A glutamic acid that has formula C5H9NO4." []
synonym: "D-Glutaminsaeure" EXACT [ChEBI:]
synonym: "D-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-aminopentanedioic acid" EXACT [ChEBI:]
synonym: "glutamic acid D-form" EXACT [ChemIDplus:]
synonym: "D-Glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "D-Glutaminic acid" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminoglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-VCKMXKKJDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723800 "Beilstein Registry Number"
xref: Gmelin:201189 "Gmelin Registry Number"
xref: ChemIDplus:6893-26-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:6893-26-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00217 "KEGG COMPOUND"
xref: KEGG COMPOUND:6893-26-1 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16015
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" EXACT [IUPAC:]
synonym: "[(1R)-1,3-dicarboxypropyl]amino" EXACT [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24321
relationship: is_enantiomer_of CHEBI:46854
relationship: is_substituent_group_from CHEBI:15966

[Term]
id: CHEBI:49085
name: N-acyl-D-glutamic acid
synonym: "N-acyl-D-glutamic acids" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06379 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15966
is_a: CHEBI:15778
relationship: is_conjugate_acid_of CHEBI:49084

[Term]
id: CHEBI:17061
name: D-glutamine
alt_id: CHEBI:21024
alt_id: CHEBI:4184
alt_id: CHEBI:12980
def: "A glutamine that has formula C5H10N2O3." []
synonym: "(2R)-2-amino-4-carbamoylbutanoic acid" EXACT [JCBN:]
synonym: "(R)-2,5-diamino-5-oxopentanoic acid" EXACT [ChEBI:]
synonym: "(2R)-2,5-diamino-5-oxopentanoic acid" EXACT [IUPAC:]
synonym: "D-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glutamin" EXACT [ChEBI:]
synonym: "D-Glutaminsaeure-5-amid" EXACT [ChEBI:]
synonym: "D-Glutamine" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminoglutaramic acid" EXACT [KEGG COMPOUND:]
synonym: "D-glutamine" EXACT [UniProt:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-WICUAGIRDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723796 "Beilstein Registry Number"
xref: Gmelin:1318700 "Gmelin Registry Number"
xref: ChemIDplus:5959-95-5 "CAS Registry Number"
xref: KEGG COMPOUND:5959-95-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00819 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:18050
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" EXACT [JCBN:]
synonym: "N(alpha)-D-glutamino" EXACT [ChEBI:]
synonym: "[(1R)-4-amino-1-carboxy-4-oxobutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-D-Gln" EXACT [ChEBI:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21816
relationship: is_substituent_group_from CHEBI:17061
relationship: is_enantiomer_of CHEBI:32668

[Term]
id: CHEBI:27947
name: D-histidine
alt_id: CHEBI:267623
alt_id: CHEBI:4197
alt_id: CHEBI:21039
alt_id: CHEBI:42063
def: "A histidine that has formula C6H9N3O2." []
synonym: "D-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Histidin" EXACT [ChEBI:]
synonym: "(2R)-2-amino-3-(1H-imidazol-4-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Histidine" EXACT [KEGG COMPOUND:]
synonym: "(R)-alpha-Amino-1H-imidazole-4-propionic acid" EXACT [KEGG COMPOUND:]
synonym: "D-HISTIDINE" EXACT [MSDchem:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](Cc1c[nH]cn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-QZDMVKEYDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:351-50-8 "CAS Registry Number"
xref: Beilstein:84089 "Beilstein Registry Number"
xref: Gmelin:83043 "Gmelin Registry Number"
xref: KEGG COMPOUND:351-50-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06419 "KEGG COMPOUND"
xref: MSDchem:DHI "MSDchem"
relationship: is_enantiomer_of CHEBI:15971
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: "N(2)-D-histidino" EXACT [JCBN:]
synonym: "-D-His" EXACT [JCBN:]
synonym: "N(alpha)-D-histidino" EXACT [ChEBI:]
synonym: "[(1R)-1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27947
is_a: CHEBI:24601
relationship: is_enantiomer_of CHEBI:32515

[Term]
id: CHEBI:32520
name: N(pros)-D-histidino group
synonym: "N-pros-D-histidino" EXACT [JCBN:]
synonym: "N(pros)-D-histidino" EXACT [JCBN:]
synonym: "5-[(2R)-2-amino-2-carboxyethyl]-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27947
is_a: CHEBI:32533
relationship: is_enantiomer_of CHEBI:32516

[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" EXACT [JCBN:]
synonym: "N-tele-D-histidino" EXACT [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27947
is_a: CHEBI:32534
relationship: is_enantiomer_of CHEBI:32517

[Term]
id: CHEBI:16313
name: D-proline
alt_id: CHEBI:42012
alt_id: CHEBI:21070
alt_id: CHEBI:226727
alt_id: CHEBI:13008
alt_id: CHEBI:4226
alt_id: CHEBI:45156
def: "A proline that has formula C5H9NO2." []
synonym: "D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Prolin" EXACT [ChEBI:]
synonym: "(R)-pyrrolidine-2-carboxylic acid" EXACT [ChEBI:]
synonym: "D-PROLINE" EXACT [MSDchem:]
synonym: "(2R)-pyrrolidine-2-carboxylic acid" EXACT [IUPAC:]
synonym: "D-Proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H]1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-HWFVJUDGDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:80811 "Beilstein Registry Number"
xref: ChemIDplus:344-25-2 "CAS Registry Number"
xref: Gmelin:833984 "Gmelin Registry Number"
xref: MSDchem:DPR "MSDchem"
xref: KEGG COMPOUND:344-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00763 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17203
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" EXACT [JCBN:]
synonym: "-D-Pro" EXACT [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16313
is_a: CHEBI:32873
relationship: is_enantiomer_of CHEBI:32866

[Term]
id: CHEBI:16924
name: 5-oxo-D-proline
alt_id: CHEBI:2112
alt_id: CHEBI:12152
alt_id: CHEBI:20618
def: "A 5-oxoproline that has formula C5H7NO3." []
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" EXACT [KEGG COMPOUND:]
synonym: "D-Pyroglutamic acid" EXACT [KEGG COMPOUND:]
synonym: "5-Oxo-D-proline" EXACT [KEGG COMPOUND:]
synonym: "5-oxo-D-proline" EXACT [UniProt:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(=O)N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-VYZHHXEODO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4042-36-8 "CAS Registry Number"
xref: Beilstein:82133 "Beilstein Registry Number"
xref: Gmelin:1473408 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02237 "KEGG COMPOUND"
xref: KEGG COMPOUND:4042-36-8 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:18183
relationship: has_functional_parent CHEBI:16313

is_a: CHEBI:16010

[Term]
id: CHEBI:16523
name: D-serine
alt_id: CHEBI:42262
alt_id: CHEBI:4245
alt_id: CHEBI:21090
alt_id: CHEBI:143888
alt_id: CHEBI:13019
def: "A serine that has formula C3H7NO3." []
synonym: "(2R)-2-amino-3-hydroxypropanoic acid" EXACT [IUPAC:]
synonym: "D-Serin" EXACT [ChEBI:]
synonym: "(R)-2-amino-3-hydroxypropanoic acid" EXACT [ChEBI:]
synonym: "D-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-SERINE" EXACT [MSDchem:]
synonym: "D-Serine" EXACT [KEGG COMPOUND:]
synonym: "D-serine" EXACT [UniProt:]
synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-QKGSACKDDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721403 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:312-84-5 "CAS Registry Number"
xref: Gmelin:1041392 "Gmelin Registry Number"
xref: MSDchem:DSN "MSDchem"
xref: KEGG COMPOUND:C00740 "KEGG COMPOUND"
xref: KEGG COMPOUND:312-84-5 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17115
relationship: is_tautomer_of CHEBI:35247
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" EXACT [JCBN:]
synonym: "D-serino" EXACT [JCBN:]
synonym: "[(1R)-1-carboxy-2-hydroxyethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32847
relationship: is_enantiomer_of CHEBI:32839
relationship: is_substituent_group_from CHEBI:16523

[Term]
id: CHEBI:15428
name: glycine
alt_id: CHEBI:42964
alt_id: CHEBI:5460
alt_id: CHEBI:14344
alt_id: CHEBI:24368
alt_id: CHEBI:144010
alt_id: CHEBI:10792
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: "H2N-CH2-COOH" EXACT [IUPAC:]
synonym: "Hgly" EXACT [IUPAC:]
synonym: "Glycocoll" EXACT [ChemIDplus:]
synonym: "Glycin" RELATED [ChemIDplus:]
synonym: "aminoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminoethanoic acid" EXACT [JCBN:]
synonym: "Glyzin" EXACT [ChEBI:]
synonym: "Aminoessigsaeure" EXACT [ChEBI:]
synonym: "Glykokoll" EXACT [ChEBI:]
synonym: "Leimzucker" EXACT [ChemIDplus:]
synonym: "GLYCINE" EXACT [MSDchem:]
synonym: "Gly" RELATED [KEGG COMPOUND:]
synonym: "Aminoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Glycine" EXACT [KEGG COMPOUND:]
synonym: "G" RELATED [ChEBI:]
synonym: "aminoethanoic acid" EXACT [ChEBI:]
synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-JLSKMEETCN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:56-40-6 "CAS Registry Number"
xref: Gmelin:1808 "Gmelin Registry Number"
xref: ChemIDplus:56-40-6 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: Beilstein:635782 "Beilstein Registry Number"
xref: MSDchem:GLY_LFOH "MSDchem"
xref: KEGG COMPOUND:56-40-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00037 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_base_of CHEBI:32507
relationship: is_conjugate_acid_of CHEBI:32508
relationship: is_tautomer_of CHEBI:57305
relationship: has_role CHEBI:25512

[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" EXACT [ChEBI:]
synonym: "aminohydroxyacetic acid" EXACT [ChemIDplus:]
synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:]
synonym: "NC(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO3/c3-1(4)2(5)6/h1,4H,3H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHWLPDIRXJCEJY-JSWHHWTPCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1811706 "Beilstein Registry Number"
xref: ChemIDplus:4746-62-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15428
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" EXACT [ChemIDplus:]
synonym: "N-hydroxyglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxylamino acetic acid" EXACT [ChemIDplus:]
synonym: "C2H5NO3" RELATED FORMULA [ChemIDplus:]
synonym: "ONCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPWGWQRXHVJJRD-JLSKMEETCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3545-78-6 "CAS Registry Number"
xref: Beilstein:1743147 "Beilstein Registry Number"
is_a: CHEBI:50760
relationship: has_functional_parent CHEBI:15428

[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" EXACT [ChemIDplus:]
synonym: "N-(tri(hydroxymethyl)methyl)glycine" EXACT [ChemIDplus:]
synonym: "N-tris(hydroxymethyl)methylglycine" EXACT [ChEBI:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO)(CO)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEQKRHFRPICQDD-WXRBYKJCCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5704-04-1 "CAS Registry Number"
xref: Beilstein:1937804 "Beilstein Registry Number"
xref: Gmelin:3688 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:9754
relationship: has_functional_parent CHEBI:15428
is_a: CHEBI:46760
relationship: is_tautomer_of CHEBI:46759

[Term]
id: CHEBI:15620
name: N-ethylglycine
alt_id: CHEBI:7267
alt_id: CHEBI:10898
synonym: "N-ethylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Ethylglycine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPIGGYHFMKJNKV-BRMMOCHJCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1041563 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11735 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15428

[Term]
id: CHEBI:50418
name: 4-hydroxyphenylglycine
alt_id: CHEBI:315864
def: "A glycine molecule carrying a 4-hydroxyphenyl substituent." []
synonym: "para-hydroxyphenylglycine" EXACT [ChEBI:]
synonym: "amino(4-hydroxyphenyl)ethanoic acid" EXACT [ChEBI:]
synonym: "amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHPG" RELATED [ChEBI:]
synonym: "p-hydroxyphenylglycine" EXACT [ChEBI:]
synonym: "C8H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(C(O)=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJCWONGJFPCTTL-WXRBYKJCCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:513130 "Beilstein Registry Number"
is_a: CHEBI:24662
relationship: has_functional_parent CHEBI:15428

[Term]
id: CHEBI:15695
name: D-4-hydroxyphenylglycine
alt_id: CHEBI:4084
alt_id: CHEBI:42712
alt_id: CHEBI:12887
alt_id: CHEBI:41895
def: "A 4-hydroxyphenylglycine that has formula C8H9NO3." []
synonym: "D-N-(4-Hydroxyphenyl)glycine" EXACT [ChemIDplus:]
synonym: "(2R)-amino(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-alpha-Amino-4-hydroxybenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "D-4-Hydroxyphenylglycine" EXACT [KEGG COMPOUND:]
synonym: "4-HYDROXYPHENYLGLYCINE" EXACT [MSDchem:]
synonym: "(2R)-amino(4-hydroxyphenyl)ethanoic acid" EXACT [MSDchem:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](C(O)=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJCWONGJFPCTTL-OVWMGBBEDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22818-40-2 "CAS Registry Number"
xref: CiteXplore:7716788 "PubMed citation"
xref: KEGG COMPOUND:C03493 "KEGG COMPOUND"
xref: KEGG COMPOUND:22818-40-2 "CAS Registry Number"
xref: MSDchem:GHP "MSDchem"
xref: MSDchem:DGH "MSDchem"
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" EXACT [ChEBI:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](C(O)=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJCWONGJFPCTTL-MLMLSQDADO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12323 "KEGG COMPOUND"
xref: Beilstein:3589845 "Beilstein Registry Number"
is_a: CHEBI:50418

[Term]
id: CHEBI:9008
name: salicyluric acid
alt_id: CHEBI:118667
def: "A N-acyl-amino acid that has formula C9H9NO4." []
synonym: "o-Hydroxyhippuric acid" EXACT [ChemIDplus:]
synonym: "Salicyluric acid" EXACT [KEGG COMPOUND:]
synonym: "(2-hydroxybenzamido)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salicylurate" EXACT [KEGG COMPOUND:]
synonym: "N-(2-Hydroxybenzoyl)-glycine" EXACT [KEGG COMPOUND:]
synonym: "N-Salicyloylglycine" EXACT [ChemIDplus:]
synonym: "N-(2-hydroxybenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salicyloylglycine" EXACT [ChemIDplus:]
synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONJSZLXSECQROL-QIQUEDJNCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07588 "KEGG COMPOUND"
xref: KEGG COMPOUND:487-54-7 "CAS Registry Number"
is_a: CHEBI:24662
relationship: has_functional_parent CHEBI:15428
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: "Hydroxyphenyl glycine" EXACT [ChemIDplus:]
synonym: "N-4-hydroxyphenylglycine" EXACT [ChEBI:]
synonym: "NPHPG" EXACT [ChEBI:]
synonym: "N-(4-hydroxyphenyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Photoglycine" EXACT [ChemIDplus:]
synonym: "p-Hydroxyphenylaminoacetic acid" EXACT [ChemIDplus:]
synonym: "4-(Carboxymethylamino)phenol" EXACT [ChemIDplus:]
synonym: "p-Hydroxyanilinoacetic acid" EXACT [ChemIDplus:]
synonym: "Glycin" RELATED [ChemIDplus:]
synonym: "N-PHPG" EXACT [ChEBI:]
synonym: "p-Hydroxyphenylglycine" EXACT [ChemIDplus:]
synonym: "PHPG" RELATED [ChEBI:]
synonym: "p-Hydroxyphenyl glycine" EXACT [ChemIDplus:]
synonym: "N-p-hydroxyphenylglycine" EXACT [ChEBI:]
synonym: "D,L-(4-hydroxyphenyl)glycine" EXACT [ChEBI:]
synonym: "C8H9NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c10-7-3-1-6(2-4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRUZLCLJULHLEY-WXRBYKJCCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:122-87-2 "CAS Registry Number"
xref: Beilstein:2096195 "Beilstein Registry Number"
xref: CiteXplore:7544181 "PubMed citation"
xref: CiteXplore:14687482 "PubMed citation"
xref: CiteXplore:7716788 "PubMed citation"
relationship: has_functional_parent CHEBI:15428
is_a: CHEBI:28829

[Term]
id: CHEBI:16449
name: alanine
alt_id: CHEBI:13748
alt_id: CHEBI:109400
alt_id: CHEBI:2539
alt_id: CHEBI:22277
def: "An alpha-amino acid that has formula C3H7NO2." []
synonym: "alanina" EXACT [ChEBI:]
synonym: "2-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alanin" EXACT [ChEBI:]
synonym: "alanine" EXACT [UniProt:]
synonym: "Alanine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminopropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Aminopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-JSWHHWTPCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2449 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:302-72-7 "CAS Registry Number"
xref: ChemIDplus:302-72-7 "CAS Registry Number"
xref: Beilstein:635807 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01401 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32439
relationship: is_conjugate_base_of CHEBI:32440
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:22279
name: alanino group
synonym: "alanino" EXACT [JCBN:]
synonym: "(1-carboxyethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:16449

[Term]
id: CHEBI:17740
name: alpha-formylglycine
alt_id: CHEBI:11523
synonym: "3-oxoalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-formylglycine" EXACT [UniProt:]
synonym: "C3H5NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMTCKNXTTXDPJX-BRMMOCHJCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4366399 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16449

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHGRXJGDURXZBN-LBOYIXSDCT" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:46668
relationship: has_part CHEBI:48502
is_a: CHEBI:26513
relationship: has_functional_parent CHEBI:16449

[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" EXACT [Patent:]
synonym: "C27H22Cl4N2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)N(C)Cc1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSZLNWDQQOHFKP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:16449

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKNGOJVQCIPRMH-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:16449

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RARAOODWVODFGU-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:16449

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWAIQNUMCYWKDB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:16449

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRQWCFBUENRHDC-ZYMSVLFVCE" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:46668
is_a: CHEBI:26513
relationship: has_part CHEBI:48499
relationship: has_functional_parent CHEBI:45895
relationship: has_functional_parent CHEBI:16449

[Term]
id: CHEBI:9093
name: selenocysteine
def: "A selenocysteine that has formula C3H7NO2Se." []
synonym: "Selenocysteine" EXACT [KEGG COMPOUND:]
synonym: "Selenocystein" EXACT [ChEBI:]
synonym: "2-amino-3-selanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenozystein" EXACT [ChEBI:]
synonym: "3-selenoalanine" EXACT [ChemIDplus:]
synonym: "C3H7NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C[SeH])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZBPNGNEQAJSX-JSWHHWTPCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05688 "KEGG COMPOUND"
xref: ChemIDplus:3614-08-2 "CAS Registry Number"
xref: Beilstein:2498377 "Beilstein Registry Number"
is_a: CHEBI:33704
is_a: CHEBI:26632
relationship: is_conjugate_base_of CHEBI:32754
relationship: is_conjugate_acid_of CHEBI:32752
relationship: has_part CHEBI:50327

[Term]
id: CHEBI:28553
name: selenocystine
alt_id: CHEBI:26633
alt_id: CHEBI:9095
def: "A diselenide that has formula C6H12N2O4Se2." []
synonym: "3,3'-Diselenobisalanine" EXACT [ChemIDplus:]
synonym: "3,3'-diselane-1,2-diylbis(2-aminopropanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-Diselenodialanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JULROCUWKLNBSN-FLKJISBTCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1969559 "Beilstein Registry Number"
xref: ChemIDplus:1464-43-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05704 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:9093
is_a: CHEBI:47026
is_a: CHEBI:26629

[Term]
id: CHEBI:22660
name: aspartic acid
alt_id: CHEBI:335158
def: "An alpha-amino acid that has formula C4H7NO4." []
synonym: "2-aminobutanedioic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKLJMWTZIZZHCS-HJYFZBQUCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:774618 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:617-45-8 "CAS Registry Number"
xref: ChemIDplus:617-45-8 "CAS Registry Number"
xref: Gmelin:185140 "Gmelin Registry Number"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:35391
relationship: has_part CHEBI:41402

[Term]
id: CHEBI:22662
name: asparto group
synonym: "(1,2-dicarboxyethyl)amino" EXACT [IUPAC:]
synonym: "asparto" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:22660

[Term]
id: CHEBI:32469
name: D-asparto group
synonym: "[(1R)-1,2-dicarboxyethyl]amino" EXACT [IUPAC:]
synonym: "-D-Asp" EXACT [JCBN:]
synonym: "D-asparto" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22662
relationship: is_enantiomer_of CHEBI:32465

[Term]
id: CHEBI:22653
name: asparagine
def: "An alpha-amino acid that has formula C4H8N2O3." []
synonym: "asparagina" EXACT [ChEBI:]
synonym: "asparagine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hasp" EXACT [IUPAC:]
synonym: "2-amino-3-carbamoylpropanoic acid" EXACT [JCBN:]
synonym: "2,4-diamino-4-oxobutanoic acid" EXACT [IUPAC:]
synonym: "Asparagin" EXACT [ChEBI:]
synonym: "C4H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/f/h8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCXYFEDJOCDNAF-BTWXMGOJCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3130-87-8 "CAS Registry Number"
xref: Gmelin:279043 "Gmelin Registry Number"
xref: ChemIDplus:7006-34-0 "CAS Registry Number"
xref: Beilstein:1723525 "Beilstein Registry Number"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32660
relationship: is_conjugate_base_of CHEBI:32661
relationship: has_part CHEBI:50330

[Term]
id: CHEBI:32662
name: N(2)-asparagino group
synonym: "N(alpha)-asparagino" EXACT [ChEBI:]
synonym: "N(2)-asparagino" EXACT [JCBN:]
synonym: "(3-amino-1-carboxy-3-oxopropyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:22653
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" EXACT [JCBN:]
synonym: "asparagino" EXACT [ChEBI:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:22653

[Term]
id: CHEBI:29016
name: arginine
alt_id: CHEBI:22616
alt_id: CHEBI:2643
def: "An alpha-amino acid that has formula C6H14N4O2." []
synonym: "Arginin" EXACT [ChEBI:]
synonym: "Harg" EXACT [IUPAC:]
synonym: "2-amino-5-guanidinopentanoic acid" EXACT [JCBN:]
synonym: "2-amino-5-(carbamimidamido)pentanoic acid" EXACT [IUPAC:]
synonym: "arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arginine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-5-guanidinovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "C6H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCCNC(N)=N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/f/h8,10-11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODKSFYDXXFIFQN-MYOKTFMPCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725411 "Beilstein Registry Number"
xref: ChemIDplus:7004-12-8 "CAS Registry Number"
xref: ChemIDplus:7200-25-1 "CAS Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
xref: KEGG COMPOUND:C02385 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_base_of CHEBI:32696
relationship: is_conjugate_acid_of CHEBI:32695
relationship: has_part CHEBI:50340

[Term]
id: CHEBI:22618
name: N(omega)-arginino group
synonym: "N'-(4-amino-4-carboxybutyl)carbamimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(omega)-arginino" EXACT [JCBN:]
synonym: "N'-(4-amino-4-carboxybutyl)guanidino" EXACT [ChEBI:]
synonym: "arginino" EXACT [ChEBI:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:29016

[Term]
id: CHEBI:32698
name: N(2)-arginino group
synonym: "(4-carbamimidamido-1-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-arginino" EXACT [ChEBI:]
synonym: "N(2)-arginino" EXACT [JCBN:]
synonym: "C6H13N4O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29016
is_a: CHEBI:24433

[Term]
id: CHEBI:18237
name: glutamic acid
alt_id: CHEBI:109379
alt_id: CHEBI:5431
alt_id: CHEBI:24314
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" EXACT [ChEBI:]
synonym: "Glutaminic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHUUTDBJXJRKMK-AUDIXQRPCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:101971 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:617-65-2 "CAS Registry Number"
xref: ChemIDplus:617-65-2 "CAS Registry Number"
xref: Beilstein:1723799 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00302 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:14321
relationship: has_part CHEBI:50329

[Term]
id: CHEBI:24321
name: glutamo group
synonym: "glutamo" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1,3-dicarboxypropyl)amino" EXACT [IUPAC:]
synonym: "C5H8NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:18237

[Term]
id: CHEBI:28300
name: glutamine
alt_id: CHEBI:5432
alt_id: CHEBI:374346
alt_id: CHEBI:24316
def: "An alpha-amino acid that has formula C5H10N2O3." []
synonym: "2,5-diamino-5-oxopentanoic acid" EXACT [IUPAC:]
synonym: "glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutamin" EXACT [ChEBI:]
synonym: "Glutaminsaeure-5-amid" EXACT [ChEBI:]
synonym: "glutamic acid gamma-amide" EXACT [ChEBI:]
synonym: "Hgln" EXACT [IUPAC:]
synonym: "2-amino-4-carbamoylbutanoic acid" EXACT [JCBN:]
synonym: "Glutamine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoglutaramic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDXPYRJPNDTMRX-HDAMEQSMCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:585-21-7 "CAS Registry Number"
xref: Beilstein:1723795 "Beilstein Registry Number"
xref: ChemIDplus:6899-04-3 "CAS Registry Number"
xref: Gmelin:27318 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00303 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32678
relationship: is_conjugate_base_of CHEBI:32679
relationship: has_part CHEBI:50331

[Term]
id: CHEBI:21816
name: N(2)-glutamino group
synonym: "N(2)-glutamino" EXACT [JCBN:]
synonym: "N(alpha)-glutamino" EXACT [ChEBI:]
synonym: "(4-amino-1-carboxy-4-oxobutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:28300

[Term]
id: CHEBI:8087
name: N(2)-phenylacetylglutamine
synonym: "N(2)-(phenylacetyl)glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylacetylglutamine" EXACT [KEGG COMPOUND:]
synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CCC(NC(=O)Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,18H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFLIEFSWGNOPJJ-XVUUYXPACD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3212660 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05597 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28300

[Term]
id: CHEBI:17884
name: N(2)-phenylacetyl-L-glutamine
alt_id: CHEBI:12294
alt_id: CHEBI:10317
alt_id: CHEBI:22439
def: "A N(2)-phenylacetylglutamine that has formula C13H16N2O4." []
synonym: "phenylacetyl-L-glutamine" EXACT [ChemIDplus:]
synonym: "N(2)-(phenylacetyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylacetylglutamine" RELATED [ChemIDplus:]
synonym: "alpha-N-Phenylacetyl-L-glutamine" EXACT [KEGG COMPOUND:]
synonym: "C13H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,18H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFLIEFSWGNOPJJ-DKMXUFRODK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2593680 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04148 "KEGG COMPOUND"
xref: ChemIDplus:28047-15-6 "CAS Registry Number"
is_a: CHEBI:8087


[Term]
id: CHEBI:26271
name: proline
alt_id: CHEBI:216885
def: "A pyrrolidine that has formula C5H9NO2." []
synonym: "Prolin" EXACT [ChEBI:]
synonym: "Hpro" EXACT [IUPAC:]
synonym: "proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrrolidine-2-carboxylic acid" EXACT [IUPAC:]
synonym: "prolina" EXACT [ChEBI:]
synonym: "proline" EXACT [ChEBI:]
synonym: "C5H9NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONIBWKKTOPOVIA-QDQILVOLCK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:609-36-9 "CAS Registry Number"
xref: Beilstein:80809 "Beilstein Registry Number"
xref: ChemIDplus:609-36-9 "CAS Registry Number"
xref: Gmelin:26927 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "C5H8NO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:26271
is_a: CHEBI:24433

[Term]
id: CHEBI:25801
name: oxoproline
synonym: "oxoproline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NO3" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:26271

[Term]
id: CHEBI:16010
name: 5-oxoproline
alt_id: CHEBI:145483
alt_id: CHEBI:2116
alt_id: CHEBI:20624
alt_id: CHEBI:12157
alt_id: CHEBI:44943
def: "An oxoproline that has formula C5H7NO3." []
synonym: "Glp" EXACT [IUPAC:]
synonym: "5-oxoproline" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-oxopyrrolidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Oxoproline" EXACT [KEGG COMPOUND:]
synonym: "Pyroglutamate" EXACT [KEGG COMPOUND:]
synonym: "Pyroglutamic acid" EXACT [KEGG COMPOUND:]
synonym: "5-Pyrrolidone-2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "2-pyrrolidone-5-carboxylic acid" RELATED [ChEBI:]
synonym: "5-oxoproline" EXACT [UniProt:]
synonym: "5-OXOPROLINE" EXACT [MSDchem:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODHCTXKNWHHXJC-HJYFZBQUCJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:149-87-1 "CAS Registry Number"
xref: Beilstein:82131 "Beilstein Registry Number"
xref: ChemIDplus:149-87-1 "CAS Registry Number"
xref: MSDchem:PCC "MSDchem"
is_a: CHEBI:38275
is_a: CHEBI:46701

is_a: CHEBI:25801

[Term]
id: CHEBI:37011
name: 4-oxoproline
alt_id: CHEBI:1923
alt_id: CHEBI:12041
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: "4-oxoproline" EXACT [UniProt:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CC(=O)CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFXAFXVXPMUQCQ-FZOZFQFYCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01877 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVZXUWLTGGBNHL-YAQRNVERCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:93596 "Beilstein Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:26271
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:166187
alt_id: CHEBI:9116
def: "An alpha-amino acid that has formula C3H7NO3." []
synonym: "Serin" EXACT [ChEBI:]
synonym: "2-amino-3-hydroxypropanoic acid" EXACT [IUPAC:]
synonym: "serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "serine" EXACT [UniProt:]
synonym: "3-Hydroxyalanine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-hydroxypropionic acid" EXACT [KEGG COMPOUND:]
synonym: "Serine" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-BRMMOCHJCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:302-84-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:302-84-1 "CAS Registry Number"
xref: Gmelin:26429 "Gmelin Registry Number"
xref: Beilstein:1721402 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00716 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_tautomer_of CHEBI:35243
relationship: is_conjugate_base_of CHEBI:32846
relationship: is_conjugate_acid_of CHEBI:32845
relationship: has_part CHEBI:24712

[Term]
id: CHEBI:32847
name: serino group
synonym: "(1-carboxy-2-hydroxyethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "serino" EXACT [JCBN:]
synonym: "C3H6NO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17822
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBQZBOCQYMVLTC-YHMJCDSICI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2820650 "Beilstein Registry Number"
xref: ChemIDplus:10547-30-5 "CAS Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:33704
relationship: has_part CHEBI:24712
relationship: has_functional_parent CHEBI:17822
is_a: CHEBI:26649

[Term]
id: CHEBI:27570
name: histidine
alt_id: CHEBI:5733
alt_id: CHEBI:252894
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" EXACT [ChEBI:]
synonym: "histidina" EXACT [ChEBI:]
synonym: "alpha-Amino-1H-imidazole-4-propionic acid" EXACT [KEGG COMPOUND:]
synonym: "Histidine" EXACT [KEGG COMPOUND:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1c[nH]cn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNDVDQJCIGZPNO-PSPNOWEWCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:84087 "Beilstein Registry Number"
xref: Gmelin:3656 "Gmelin Registry Number"
xref: ChemIDplus:4998-57-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00768 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32529
relationship: is_conjugate_base_of CHEBI:32531
is_a: CHEBI:24780
relationship: has_part CHEBI:50338

[Term]
id: CHEBI:24601
name: N(2)-histidino group
synonym: "N(2)-histidino" EXACT [JCBN:]
synonym: "N(alpha)-histidino" EXACT [ChEBI:]
synonym: "[1-carboxy-2-(1H-imidazol-4-yl)ethyl]amino" EXACT [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:27570

[Term]
id: CHEBI:32533
name: N(pros)-histidino group
synonym: "N-pros-histidino" EXACT [JCBN:]
synonym: "5-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(pros)-histidino" EXACT [JCBN:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27570
is_a: CHEBI:24433

[Term]
id: CHEBI:32534
name: N(tele)-histidino group
synonym: "N-tele-histidino" EXACT [JCBN:]
synonym: "N(tele)-histidino" EXACT [JCBN:]
synonym: "4-(2-amino-2-carboxyethyl)-1H-imidazol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27570
is_a: CHEBI:24433

[Term]
id: CHEBI:25017
name: leucine
alt_id: CHEBI:165913
def: "A branched chain amino acid that has formula C6H13NO2." []
synonym: "2-amino-4-methylpentanoic acid" EXACT [IUPAC:]
synonym: "Hleu" EXACT [IUPAC:]
synonym: "Leuzin" EXACT [ChEBI:]
synonym: "leucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leucin" EXACT [ChEBI:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROHFNLRQFUQHCH-FZOZFQFYCT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:328-39-2 "CAS Registry Number"
xref: ChemIDplus:328-39-2 "CAS Registry Number"
xref: Beilstein:636005 "Beilstein Registry Number"
xref: Gmelin:50203 "Gmelin Registry Number"
is_a: CHEBI:22918
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32627
relationship: is_conjugate_base_of CHEBI:32628
relationship: has_part CHEBI:30356

[Term]
id: CHEBI:32629
name: leucino group
synonym: "leucino" EXACT [JCBN:]
synonym: "(1-carboxy-3-methylbutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:25017
is_a: CHEBI:24433

[Term]
id: CHEBI:27266
name: valine
alt_id: CHEBI:109269
def: "A branched chain amino acid that has formula C5H11NO2." []
synonym: "2-amino-3-methylbutanoic acid" EXACT [IUPAC:]
synonym: "valina" EXACT [ChEBI:]
synonym: "Valin" EXACT [ChEBI:]
synonym: "Hval" EXACT [IUPAC:]
synonym: "valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZSNJWFQEVHDMF-QDQILVOLCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:49877 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:516-06-3 "CAS Registry Number"
xref: Beilstein:506689 "Beilstein Registry Number"
xref: ChemIDplus:516-06-3 "CAS Registry Number"
is_a: CHEBI:22918
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32859
relationship: is_conjugate_base_of CHEBI:32860
relationship: has_part CHEBI:30353

[Term]
id: CHEBI:27268
name: valino group
synonym: "(1-carboxy-2-methylpropyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "valino" EXACT [ChEBI:]
synonym: "C5H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:27266

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INISTDXBRIBGOC-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:69409-94-5 "CAS Registry Number"
xref: Patent:DE2812169 "Patent"
xref: KEGG COMPOUND:C10989 "KEGG COMPOUND"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
is_a: CHEBI:25705
is_a: CHEBI:38657
is_a: CHEBI:38804
is_a: CHEBI:38806
is_a: CHEBI:37143
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:27266

[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" EXACT [IUPAC:]
synonym: "tau-fluvalinate" EXACT [ChEBI:]
synonym: "N-[2-chloro-4-(trifluoromethyl)phenyl]-D-valine cyano(3-phenoxyphenyl)methyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INISTDXBRIBGOC-XMMISQBUBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:8398002 "Beilstein Registry Number"
xref: ChemIDplus:102851-06-9 "CAS Registry Number"
is_a: CHEBI:5135
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259

[Term]
id: CHEBI:28044
name: phenylalanine
alt_id: CHEBI:132990
alt_id: CHEBI:25984
alt_id: CHEBI:8089
def: "An aromatic amino acid that has formula C9H11NO2." []
synonym: "Phenylalanin" EXACT [ChEBI:]
synonym: "phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylalanine" EXACT [ChEBI:]
synonym: "fenilalanina" EXACT [ChEBI:]
synonym: "Phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "alpha-Amino-beta-phenylpropionic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COLNVLDHVKWLRT-WXRBYKJCCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:150-30-1 "CAS Registry Number"
xref: Beilstein:1910407 "Beilstein Registry Number"
xref: Gmelin:50836 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:150-30-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02057 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32504
relationship: is_conjugate_base_of CHEBI:32505
relationship: has_part CHEBI:22744
is_a: CHEBI:33856

[Term]
id: CHEBI:25986
name: phenylalanino group
synonym: "(1-carboxy-2-phenylethyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylalanino" EXACT [JCBN:]
synonym: "C9H10NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:28044

[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" EXACT [ChemIDplus:]
synonym: "C9H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTVVZTAFGPQSPC-XWKXFZRBCD" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
xref: ChemIDplus:1991-83-9 "CAS Registry Number"
xref: Beilstein:2121502 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28044
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" EXACT [Patent:]
synonym: "methyl 4-nitrophenylalaninate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12N2O4/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15/h2-5,9H,6,11H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUFUQQWIXMPZFU-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
relationship: has_functional_parent CHEBI:48496
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" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-DL-phenylalanine beta-naphthyl ester" EXACT [KEGG COMPOUND:]
synonym: "APNE" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBXRRTJNJCPGBU-QWOVJGMICS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:20874-31-1 "CAS Registry Number"
xref: KEGG COMPOUND:C11341 "KEGG COMPOUND"
xref: ChemIDplus:20874-31-1 "CAS Registry Number"
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:28044
relationship: has_functional_parent CHEBI:10432

[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" EXACT [ChEBI:]
synonym: "alpha-amino-beta-3-indolepropionic acid" EXACT [ChEBI:]
synonym: "tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-(1H-indol-3-yl)propanoic acid" EXACT [IUPAC:]
synonym: "triptofano" EXACT [ChEBI:]
synonym: "tryptophane" EXACT [ChEBI:]
synonym: "Htrp" EXACT [IUPAC:]
synonym: "Tryptophan" EXACT [KEGG COMPOUND:]
synonym: "alpha-Amino-beta-(3-indolyl)-propionic acid" EXACT [KEGG COMPOUND:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVBCDIJIAJPQS-YHMJCDSICS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54-12-6 "CAS Registry Number"
xref: Gmelin:4532 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:54-12-6 "CAS Registry Number"
xref: Beilstein:86196 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00806 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32727
relationship: is_conjugate_base_of CHEBI:32728
relationship: has_part CHEBI:50337
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" EXACT [JCBN:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:27897

[Term]
id: CHEBI:32731
name: 1-tryptophano group
synonym: "tryptophan-1-yl" EXACT [JCBN:]
synonym: "1-tryptophano" EXACT [JCBN:]
synonym: "3-(2-amino-2-carboxyethyl)-1H-indol-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11N2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27897
is_a: CHEBI:24433

[Term]
id: CHEBI:18186
name: tyrosine
alt_id: CHEBI:9800
alt_id: CHEBI:278622
alt_id: CHEBI:27176
alt_id: CHEBI:15277
def: "An amino acid in which the side chain is a para-hydroxyphenyl group." []
synonym: "Tyrosin" EXACT [ChEBI:]
synonym: "tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tirosina" EXACT [ChEBI:]
synonym: "2-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [IUPAC:]
synonym: "Tyr" RELATED [ChEBI:]
synonym: "3-(p-Hydroxyphenyl)alanine" EXACT [KEGG COMPOUND:]
synonym: "Tyrosine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-3-(p-hydroxyphenyl)propionic acid" EXACT [KEGG COMPOUND:]
synonym: "tyrosine" EXACT [UniProt:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-XWKXFZRBCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:515881 "Beilstein Registry Number"
xref: Gmelin:27744 "Gmelin Registry Number"
xref: ChemIDplus:55520-40-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01536 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:32784
relationship: is_conjugate_base_of CHEBI:32786
relationship: has_part CHEBI:50336
is_a: CHEBI:33856

[Term]
id: CHEBI:27178
name: tyrosino group
synonym: "tyrosino" EXACT [ChEBI:]
synonym: "[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:18186

[Term]
id: CHEBI:32788
name: tyrosin-O(4)-yl group
synonym: "tyrosin-O(4)-yl" EXACT [JCBN:]
synonym: "4-(2-amino-2-carboxyethyl)phenoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10NO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18186
is_a: CHEBI:24433

[Term]
id: CHEBI:30661
name: thyronine
synonym: "O-(4-hydroxyphenyl)-DL-tyrosine" EXACT [ChemIDplus:]
synonym: "thyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid" EXACT [IUPAC:]
synonym: "C15H15NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKCIOUWDFWQUBT-GPQMBLKYCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2947040 "Beilstein Registry Number"
xref: ChemIDplus:1034-10-2 "CAS Registry Number"
xref: Gmelin:419747 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:18186

[Term]
id: CHEBI:30662
name: L-thyronine
def: "A thyronine that has formula C15H15NO4." []
synonym: "4-(4-hydroxyphenoxy)-L-phenylalanine" EXACT [IUPAC:]
synonym: "O-(4-hydroxyphenyl)-L-tyrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKCIOUWDFWQUBT-PKDVVFMDDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3213472 "Beilstein Registry Number"
xref: ChemIDplus:1596-67-4 "CAS Registry Number"
is_a: CHEBI:30661

[Term]
id: CHEBI:24864
name: iodothyronine
is_a: CHEBI:24862
relationship: has_functional_parent CHEBI:30661

[Term]
id: CHEBI:28774
name: 3,3',5'-triiodothyronine
alt_id: CHEBI:363783
alt_id: CHEBI:1365
alt_id: CHEBI:19863
def: "An iodothyronine that has formula C15H12I3NO4." []
synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenylalanine" EXACT [IUPAC:]
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodotyrosine" EXACT [IUPAC:]
synonym: "Reverse triiodothyronine" EXACT [ChemIDplus:]
synonym: "3,3',5'-triiodothyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triiodothyronine, reverse" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZCBWYNLGPIQRK-PKSOQXRJCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5817-39-0 "CAS Registry Number"
xref: Beilstein:2823534 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07639 "KEGG COMPOUND"
xref: KEGG COMPOUND:5817-39-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3-iodo-L-tyrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZCBWYNLGPIQRK-YROMPDBNDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2823535 "Beilstein Registry Number"
is_a: CHEBI:28774
relationship: is_tautomer_of CHEBI:57261

[Term]
id: CHEBI:18258
name: 3,3',5-triiodo-L-thyronine
alt_id: CHEBI:11701
alt_id: CHEBI:19894
alt_id: CHEBI:11702
alt_id: CHEBI:45840
alt_id: CHEBI:13059
alt_id: CHEBI:9722
def: "An iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions." []
synonym: "liothyroninum" EXACT INN [ChemIDplus:]
synonym: "4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo-L-phenylalanine" EXACT [IUPAC:]
synonym: "O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine" EXACT [IUPAC:]
synonym: "3,3',5-triiodo-L-thyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-T3" EXACT [ChemIDplus:]
synonym: "Tertroxin" EXACT BRAND_NAME [DrugBank:]
synonym: "T3" EXACT [ChEBI:]
synonym: "liotironina" EXACT INN [ChemIDplus:]
synonym: "liothyronine" EXACT INN [ChEBI:]
synonym: "Tresitope" EXACT BRAND_NAME [DrugBank:]
synonym: "3,5,3'TRIIODOTHYRONINE" EXACT [MSDchem:]
synonym: "3,5,3'-Triiodo-L-thyronine" EXACT [KEGG COMPOUND:]
synonym: "L-3,5,3'-Triiodothyronine" EXACT [KEGG COMPOUND:]
synonym: "Triiodothyronine" EXACT [KEGG COMPOUND:]
synonym: "Liothyronine" EXACT [KEGG COMPOUND:]
synonym: "3,5,3'-Triiodothyronine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUYYCJSJGJYCDS-YROMPDBNDH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15206581 "PubMed citation"
xref: Beilstein:2710227 "Beilstein Registry Number"
xref: DrugBank:DB00279 "DrugBank"
xref: ChemIDplus:6893-02-3 "CAS Registry Number"
xref: MSDchem:T3 "MSDchem"
xref: KEGG COMPOUND:C02465 "KEGG COMPOUND"
xref: KEGG COMPOUND:6893-02-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "triiodothyronine sulfate" EXACT [ChemIDplus:]
synonym: "3,5-diiodo-O-[3-iodo-4-(sulfooxy)phenyl]-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "triiodothyronine sulfuric ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBQYQXVJBNDCGY-ZMELDOHUDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:31135-55-4 "CAS Registry Number"
xref: Beilstein:8171387 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18258
is_a: CHEBI:37862
is_a: CHEBI:37919

[Term]
id: CHEBI:35430
name: 3,3'-diiodothyronine
def: "An iodothyronine that has formula C15H13I2NO4." []
synonym: "2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" EXACT [ChEBI:]
synonym: "3,3'-T2" EXACT [ChemIDplus:]
synonym: "3,3'-diiodothyronine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodotyrosine" EXACT [IUPAC:]
synonym: "C15H13I2NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPCJBZABTUOGNM-UYBDAZJACK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2674477 "Beilstein Registry Number"
xref: ChemIDplus:70-40-6 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3-iodophenyl]propanoic acid" EXACT [ChEBI:]
synonym: "O-(4-hydroxy-3-iodophenyl)-3-iodo-L-tyrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPCJBZABTUOGNM-ZIFCFZSGDF" EXACT InChIKey [ChEBI:]
xref: MSDchem:T33 "MSDchem"
xref: Beilstein:2776147 "Beilstein Registry Number"
xref: ChemIDplus:4604-41-5 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3,3'-diiodothyronine-4-sulfate" EXACT [ChemIDplus:]
synonym: "3,3'-T2 sulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBAZIIRGURJZJA-QGCFZMGZDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8167585 "Beilstein Registry Number"
xref: ChemIDplus:64192-57-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:45698
is_a: CHEBI:37862
is_a: CHEBI:37919

[Term]
id: CHEBI:30660
name: thyroxine
alt_id: CHEBI:166114
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" EXACT [ChemIDplus:]
synonym: "DL-Thyroxine" EXACT [ChemIDplus:]
synonym: "2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid" EXACT [IUPAC:]
synonym: "Thx" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-QWOVJGMICH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2228514 "Beilstein Registry Number"
xref: ChemIDplus:300-30-1 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
is_a: CHEBI:24864

[Term]
id: CHEBI:30659
name: D-thyroxine
alt_id: CHEBI:115990
def: "The D-enantiomer of thyroxine." []
synonym: "dextrothyroxine" EXACT [ChemIDplus:]
synonym: "D-thyroxine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-D-tyrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-RVQHNQIZDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-49-0 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: Beilstein:2954910 "Beilstein Registry Number"
is_a: CHEBI:30660
relationship: is_enantiomer_of CHEBI:18332

[Term]
id: CHEBI:18332
name: L-thyroxine
alt_id: CHEBI:45848
alt_id: CHEBI:13177
alt_id: CHEBI:21406
alt_id: CHEBI:569690
alt_id: CHEBI:7663
def: "The L-enantiomer of thyroxine." []
synonym: "3,3',5,5'-tetraiodo-L-thyronine" EXACT [ChemIDplus:]
synonym: "O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine" EXACT [MSDchem:]
synonym: "levothyroxine" EXACT [ChemIDplus:]
synonym: "L-T4" EXACT [ChemIDplus:]
synonym: "4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodo-L-phenylalanine" EXACT [IUPAC:]
synonym: "3,5,3',5'-tetraiodo-L-thyronine" EXACT [ChemIDplus:]
synonym: "L-thyroxine" EXACT IUPAC_NAME [IUPAC:]
synonym: "T4" EXACT [ChEBI:]
synonym: "3,5,3',5'-TETRAIODO-L-THYRONINE" EXACT [MSDchem:]
synonym: "L-Thyroxine" EXACT [KEGG COMPOUND:]
synonym: "Levothyroxin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-LXHGQMKLDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-48-9 "CAS Registry Number"
xref: Beilstein:7002831 "Beilstein Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: Beilstein:2228515 "Beilstein Registry Number"
xref: DrugBank:DB00451 "DrugBank"
xref: MSDchem:T44 "MSDchem"
xref: KEGG COMPOUND:C01829 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-48-9 "CAS Registry Number"
is_a: CHEBI:30660
relationship: is_enantiomer_of CHEBI:30659
relationship: is_tautomer_of CHEBI:58448
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" EXACT [ChemIDplus:]
synonym: "Thyroxine-4-sulfate" EXACT [ChemIDplus:]
synonym: "T4S" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYXIJUZWSSQICT-NPQUBYNZCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77074-49-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30660
is_a: CHEBI:24864


[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" EXACT [IUPAC:]
synonym: "C9H10FNO3" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)c(F)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIIAUOZUUGXERI-NDKGDYFDCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2115333 "Beilstein Registry Number"
xref: ChemIDplus:403-90-7 "CAS Registry Number"
xref: ChemIDplus:3204804 "Beilstein Registry Number"
is_a: CHEBI:24068
relationship: has_functional_parent CHEBI:18186

[Term]
id: CHEBI:35621
name: alpha-aminobutyric acid
alt_id: CHEBI:184363
def: "An alpha-amino acid that has formula C4H9NO2." []
synonym: "2-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "butyrine" EXACT [ChemIDplus:]
synonym: "AABA" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-amino-n-butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-amino-n-butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-aminobutyric acid" EXACT [ChemIDplus:]
synonym: "alpha-aminobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWCKQJZIFLGMSD-BRMMOCHJCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:217679 "Gmelin Registry Number"
xref: ChemIDplus:2835-81-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:80-60-4 "CAS Registry Number"
xref: Beilstein:635889 "Beilstein Registry Number"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:30772

[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" EXACT [ChEBI:]
synonym: "mycosporine-like amino acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIZAVBQHHMQOQF-MQVDKCBODC" EXACT 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
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:33704

[Term]
id: CHEBI:28030
name: L-2-amino-4-(hydroxymethylphosphinoyl)butanoic acid
alt_id: CHEBI:21196
alt_id: CHEBI:6157
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:33704
relationship: has_role CHEBI:24319

[Term]
id: CHEBI:15914
name: 2-amino-4-oxopentanoic acid
alt_id: CHEBI:11514
alt_id: CHEBI:1008
alt_id: CHEBI:19462
def: "A 4-oxo monocarboxylic acid that has formula C5H9NO3." []
synonym: "2-amino-4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-oxopentanoic acid" EXACT [UniProt:]
synonym: "2-Amino-4-oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUCHWTCTBHQQDU-FZOZFQFYCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03341 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:33704
is_a: CHEBI:35950

[Term]
id: CHEBI:15885
name: L-2-amino-4-chloropent-4-enoic acid
alt_id: CHEBI:21198
alt_id: CHEBI:6158
def: "An alpha-amino acid that has formula C5H8ClNO2." []
synonym: "(2S)-2-amino-4-chloropent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-4-chloro-4-pentenoic acid" EXACT [ChemIDplus:]
synonym: "2-Amino-4-chloro-4-pentenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(Cl)=C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLZNZXQYFWOBGU-PLBDYLFSDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3933203 "Beilstein Registry Number"
xref: ChemIDplus:55528-30-8 "CAS Registry Number"
xref: KEGG COMPOUND:C04075 "KEGG COMPOUND"
xref: KEGG COMPOUND:55528-30-8 "CAS Registry Number"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:35936
is_a: CHEBI:36683
relationship: is_conjugate_base_of CHEBI:32819

[Term]
id: CHEBI:16926
name: 2,5-diaminohexanoic acid
alt_id: CHEBI:19369
alt_id: CHEBI:928
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" EXACT [KEGG COMPOUND:]
synonym: "2,5-diaminohexanoic acid" EXACT [UniProt:]
synonym: "C6H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)CCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEVCRLBFUJAKOG-BGGKNDAXCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05161 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:33704


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSIJECNNZVKMJG-BGGKNDAXCT" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05825 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
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
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:22918
is_a: CHEBI:33704

[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" EXACT [ChEBI:]
synonym: "C9H9NO5" RELATED FORMULA [ChEBI:]
synonym: "NC(CC1=CC(=O)C(O)=CC1=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGMJSPIGDFKRRO-YHMJCDSICS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2850806 "Beilstein Registry Number"
is_a: CHEBI:33704

[Term]
id: CHEBI:16886
name: 2-aminomuconic acid
alt_id: CHEBI:11524
alt_id: CHEBI:1021
alt_id: CHEBI:19473
def: "An alpha-amino acid that has formula C6H7NO4." []
synonym: "2-aminohexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-aminomuconic acid" EXACT [UniProt:]
synonym: "2-Aminomuconic acid" EXACT [KEGG COMPOUND:]
synonym: "o-Aminomuconate" EXACT [KEGG COMPOUND:]
synonym: "2-Aminomuconate" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N\\C(=C/C=C/C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRHONLCTYUYMIQ-MMZNRVMADO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02220 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:38407
is_a: CHEBI:33704


[Term]
id: CHEBI:17027
name: allysine
alt_id: CHEBI:13764
alt_id: CHEBI:11519
alt_id: CHEBI:2605
def: "An alpha-amino acid that has formula C6H11NO3." []
synonym: "allysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-formylvaleric acid" EXACT [ChemIDplus:]
synonym: "6-oxonorleucine" EXACT [ChemIDplus:]
synonym: "alpha-aminoadipic delta-semialdehyde" EXACT [ChemIDplus:]
synonym: "alpha-aminoadipic acid delta-semialdehyde" EXACT [ChemIDplus:]
synonym: "HCO-[CH2]3-CH(NH2)-COOH" EXACT [IUPAC:]
synonym: "2-amino-6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminoadipate 6-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "Allysine" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFXYTQPNNXGICT-BGGKNDAXCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1962-83-0 "CAS Registry Number"
xref: Beilstein:1857434 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01475 "KEGG COMPOUND"
xref: KEGG COMPOUND:1962-83-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-FZOZFQFYCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:616-06-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:616-06-8 "CAS Registry Number"
xref: Gmelin:464584 "Gmelin Registry Number"
xref: Beilstein:1721748 "Beilstein Registry Number"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:30776

[Term]
id: CHEBI:18347
name: L-2-aminohexanoic acid
alt_id: CHEBI:44414
alt_id: CHEBI:184806
alt_id: CHEBI:21204
alt_id: CHEBI:44357
alt_id: CHEBI:13055
alt_id: CHEBI:6276
def: "A 2-aminohexanoic acid that has formula C6H13NO2." []
synonym: "(2S)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L(+)-norleucine" EXACT [NIST Chemistry WebBook:]
synonym: "L-(+)-norleucine" EXACT [ChemIDplus:]
synonym: "NORLEUCINE" EXACT [MSDchem:]
synonym: "L-2-Aminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "L-Aminohexanoate" RELATED [KEGG COMPOUND:]
synonym: "L-Aminohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Aminohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Norleucine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-ZEYBBFMUDS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01100042 "LIPID MAPS instance"
xref: MSDchem:NLE "MSDchem"
xref: Beilstein:5241165 "Beilstein Registry Number"
xref: Gmelin:261032 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:327-57-1 "CAS Registry Number"
xref: ChemIDplus:1721750 "Beilstein Registry Number"
xref: ChemIDplus:327-57-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01933 "KEGG COMPOUND"
xref: KEGG COMPOUND:327-57-1 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:21203
is_a: CHEBI:36405
relationship: is_enantiomer_of CHEBI:42101
relationship: is_tautomer_of CHEBI:58455
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" EXACT [MSDchem:]
synonym: "D-(-)-norleucine" EXACT [ChemIDplus:]
synonym: "(2R)-2-aminohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-SCXRMYBXDK" EXACT InChIKey [ChEBI:]
xref: MSDchem:DNE "MSDchem"
xref: Beilstein:1721749 "Beilstein Registry Number"
xref: Gmelin:261031 "Gmelin Registry Number"
xref: ChemIDplus:327-56-0 "CAS Registry Number"
is_a: CHEBI:36405
relationship: is_enantiomer_of CHEBI:18347

[Term]
id: CHEBI:30653
name: homoserine
def: "An alpha-amino acid that has formula C4H9NO3." []
synonym: "2-amino-4-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hse" EXACT [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(CCO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-QDQILVOLCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:498-19-1 "CAS Registry Number"
xref: Beilstein:1721682 "Beilstein Registry Number"
is_a: CHEBI:33704

[Term]
id: CHEBI:15699
name: L-homoserine
alt_id: CHEBI:109381
alt_id: CHEBI:21330
alt_id: CHEBI:13123
alt_id: CHEBI:6246
alt_id: CHEBI:43131
def: "A homoserine that has formula C4H9NO3." []
synonym: "L-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-4-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "L-Homoserine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "L-HOMOSERINE" EXACT [MSDchem:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-GFBCBKCJDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721681 "Beilstein Registry Number"
xref: ChemIDplus:672-15-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00263 "KEGG COMPOUND"
xref: KEGG COMPOUND:672-15-1 "CAS Registry Number"
xref: MSDchem:HSE "MSDchem"
is_a: CHEBI:30653
relationship: is_enantiomer_of CHEBI:30654

[Term]
id: CHEBI:16288
name: O-acetyl-L-homoserine
alt_id: CHEBI:12684
alt_id: CHEBI:12709
alt_id: CHEBI:21937
alt_id: CHEBI:7667
def: "A O-acetylhomoserine that has formula C6H11NO4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCXZBWSIAGGPCB-RJFJIGAVDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724342 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01077 "KEGG COMPOUND"
is_a: CHEBI:7671
relationship: is_enantiomer_of CHEBI:37034
is_a: CHEBI:22195
relationship: has_functional_parent CHEBI:15699

[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" EXACT [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKAUYVFTDYCKQA-ZKQKRMTKDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721680 "Beilstein Registry Number"
is_a: CHEBI:30653
relationship: is_enantiomer_of CHEBI:15699

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCXZBWSIAGGPCB-DSSQELMRDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6966159 "Beilstein Registry Number"
is_a: CHEBI:7671
relationship: is_enantiomer_of CHEBI:16288
relationship: has_functional_parent CHEBI:30654

[Term]
id: CHEBI:7671
name: O-acetylhomoserine
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCXZBWSIAGGPCB-BGGKNDAXCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4130890 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05700 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30653

[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" EXACT [ChEBI:]
synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:]
synonym: "OCCC(NC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:21653
relationship: has_functional_parent CHEBI:30653
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" EXACT [ChEBI:]
synonym: "C5H8NO4R" RELATED FORMULA [ChEBI:]
synonym: "OCC[C@H](NC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C18061 "KEGG COMPOUND"
is_a: CHEBI:55414
relationship: is_enantiomer_of CHEBI:55415
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" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:55414
relationship: is_enantiomer_of CHEBI:55412

[Term]
id: CHEBI:19475
name: 2-aminopentanoic acid
is_a: CHEBI:25359
is_a: CHEBI:33704

[Term]
id: CHEBI:28804
name: D-2-aminopentanoic acid
alt_id: CHEBI:4217
alt_id: CHEBI:20890
def: "A 2-aminopentanoic acid that has formula C5H11NO2." []
synonym: "D-Ape" EXACT [JCBN:]
synonym: "D-Nva" EXACT [ChEBI:]
synonym: "(2R)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Norvaline" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "D-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNDPXSYFESPGGJ-HWFVJUDGDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01799 "KEGG COMPOUND"
xref: KEGG COMPOUND:2013-12-9 "CAS Registry Number"
xref: KEGG COMPOUND:498-18-0 "CAS Registry Number"
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
alt_id: CHEBI:184441
def: "A 2-aminopentanoic acid that has formula C5H11NO2." []
synonym: "(2S)-2-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Norvaline" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "L-2-Aminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "L-norvaline" EXACT [ChEBI:]
synonym: "L-2-aminovaleric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNDPXSYFESPGGJ-XWEZEGGSDX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01100041 "LIPID MAPS instance"
xref: KEGG COMPOUND:6600-40-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01826 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:58441
is_a: CHEBI:19475

[Term]
id: CHEBI:34257
name: 2-amino-5-phosphonopentanoic acid
relationship: has_functional_parent CHEBI:44976
relationship: has_functional_parent CHEBI:19475

[Term]
id: CHEBI:16273
name: 2-amino-3-oxo-4-(phosphonooxy)butanoic acid
alt_id: CHEBI:11506
alt_id: CHEBI:996
alt_id: CHEBI:163770
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" EXACT [KEGG COMPOUND:]
synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(C(O)=O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMKSRFWSQAKTOE-LTOSFFJOCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07335 "KEGG COMPOUND"
is_a: CHEBI:21968
is_a: CHEBI:33704


[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" EXACT [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))-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBJUSJOGHYQDQX-HPPQIAKHDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08539 "KEGG COMPOUND"
xref: KEGG COMPOUND:2181-76-2 "CAS Registry Number"
xref: ChemIDplus:2181-76-2 "CAS Registry Number"
xref: DrugBank:DB00217 "DrugBank"
is_a: CHEBI:33704

[Term]
id: CHEBI:2621
name: amaranthin
def: "A O-glycosylglycoside that has formula C30H34N2O19." []
synonym: "Amarantin" EXACT [ChemIDplus:]
synonym: "Amaranthin betacyanin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40,42,44,46H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNGVOGUQLNOBKK-SUOMWDRYDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15167-84-7 "CAS Registry Number"
xref: KEGG COMPOUND:15167-84-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08537 "KEGG COMPOUND"
is_a: CHEBI:35319
relationship: has_functional_parent CHEBI:3079

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-QDQILVOLCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1098902 "Beilstein Registry Number"
is_a: CHEBI:33704

[Term]
id: CHEBI:38262
name: allothreonine
synonym: "rel-(2R,3R)-2-amino-3-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:144-98-9 "CAS Registry Number"
xref: Beilstein:6565321 "Beilstein Registry Number"
is_a: CHEBI:38263

[Term]
id: CHEBI:32826
name: D-allothreonine
alt_id: CHEBI:251990
alt_id: CHEBI:29378
alt_id: CHEBI:31452
def: "An allothreonine that has formula C4H9NO3." []
synonym: "(R)-allothreonine" EXACT [ChemIDplus:]
synonym: "(2R,3R)-allothreonine" EXACT [ChemIDplus:]
synonym: "D-allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R)-2-amino-3-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "D-Allothreonine" EXACT [KEGG COMPOUND:]
synonym: "D-allo-Threonine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-QFAFBEHJDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1721644 "Beilstein Registry Number"
xref: ChemIDplus:24830-94-2 "CAS Registry Number"
xref: KEGG COMPOUND:C12317 "KEGG COMPOUND"
xref: KEGG COMPOUND:24830-94-2 "CAS Registry Number"
is_a: CHEBI:38262
relationship: is_enantiomer_of CHEBI:28718
relationship: is_tautomer_of CHEBI:58645

[Term]
id: CHEBI:28718
name: L-allothreonine
alt_id: CHEBI:40698
alt_id: CHEBI:6174
alt_id: CHEBI:185304
alt_id: CHEBI:190853
alt_id: CHEBI:21221
def: "An allothreonine that has formula C4H9NO3." []
synonym: "allo-L-threonine" EXACT [ChemIDplus:]
synonym: "L-allothreonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-3-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "ALLO-THREONINE" EXACT [MSDchem:]
synonym: "L-Allothreonine" EXACT [KEGG COMPOUND:]
synonym: "L-allo-Threonine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-QPQCACJXDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1721645 "Beilstein Registry Number"
xref: ChemIDplus:28954-12-3 "CAS Registry Number"
xref: MSDchem:ALO "MSDchem"
xref: KEGG COMPOUND:28954-12-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05519 "KEGG COMPOUND"
is_a: CHEBI:38262
relationship: is_enantiomer_of CHEBI:32826
relationship: is_tautomer_of CHEBI:58585

[Term]
id: CHEBI:26986
name: threonine
synonym: "threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Threonin" EXACT [ChEBI:]
synonym: "rel-(2R,3S)-2-amino-3-hydroxybutanoic acid" EXACT [IUPAC:]
synonym: "C4H9NO3" RELATED FORMULA [ChEBI:]
xref: Beilstein:8204750 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:80-68-2 "CAS Registry Number"
xref: ChemIDplus:80-68-2 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:32832
relationship: is_conjugate_base_of CHEBI:32833
is_a: CHEBI:38263
relationship: has_part CHEBI:50341

[Term]
id: CHEBI:26988
name: threonino group
synonym: "threonino" EXACT [JCBN:]
synonym: "rel-[(1R,2S)-1-carboxy-2-hydroxypropyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22332
relationship: is_substituent_group_from CHEBI:26986

[Term]
id: CHEBI:26985
name: threonin-O(3)-yl group
synonym: "threonin-O(3)-yl" EXACT [JCBN:]
synonym: "rel-[(1R,2S)-2-amino-2-carboxy-1-methylethyl]oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:26986
is_a: CHEBI:24433

[Term]
id: CHEBI:38264
name: 2-amino-3-methylpentanoic acid
synonym: "CCC(C)C(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGPKZVBTJJNPAG-FZOZFQFYCB" EXACT 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" EXACT [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38264

[Term]
id: CHEBI:24898
name: isoleucine
alt_id: CHEBI:165814
synonym: "isoleucine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hile" EXACT [IUPAC:]
synonym: "rel-(2R,3R)-2-amino-3-methylpentanoic acid" EXACT [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:443-79-8 "CAS Registry Number"
xref: ChemIDplus:443-79-8 "CAS Registry Number"
xref: Beilstein:1721790 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:32613
relationship: is_conjugate_acid_of CHEBI:32612
is_a: CHEBI:38264
relationship: has_part CHEBI:45557

[Term]
id: CHEBI:32614
name: isoleucino group
synonym: "rel-[(1R,2R)-1-carboxy-2-methylbutyl]amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoleucino" EXACT [JCBN:]
synonym: "C6H12NO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:24898
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" EXACT [KEGG COMPOUND:]
synonym: "Tricholomic acid" EXACT [KEGG COMPOUND:]
synonym: "[H][C@]1(CC(=O)NO1)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTHMUJMQOXQYBR-YRBMNQLCDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08298 "KEGG COMPOUND"
xref: ChemIDplus:2644-49-7 "CAS Registry Number"
xref: KEGG COMPOUND:2644-49-7 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "2,5-Diaminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-FZOZFQFYCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722296 "Beilstein Registry Number"
xref: Gmelin:847696 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01602 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:32964
relationship: is_conjugate_base_of CHEBI:46912

[Term]
id: CHEBI:16176
name: D-ornithine
alt_id: CHEBI:21066
alt_id: CHEBI:4220
alt_id: CHEBI:266940
alt_id: CHEBI:13006
def: "An ornithine that has formula C5H12N2O2." []
synonym: "(2R)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-ornithine" EXACT [ChEBI:]
synonym: "D-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ornithine" EXACT [KEGG COMPOUND:]
synonym: "D-ornithine" EXACT [UniProt:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-SGLXVXOJDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:431663 "Gmelin Registry Number"
xref: Beilstein:1722297 "Beilstein Registry Number"
xref: ChemIDplus:348-66-3 "CAS Registry Number"
xref: KEGG COMPOUND:348-66-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00515 "KEGG COMPOUND"
is_a: CHEBI:18257
relationship: is_enantiomer_of CHEBI:15729


[Term]
id: CHEBI:15729
name: L-ornithine
alt_id: CHEBI:6280
alt_id: CHEBI:21367
alt_id: CHEBI:13148
def: "An ornithine that has formula C5H12N2O2." []
synonym: "L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-ornithine" EXACT [ChemIDplus:]
synonym: "(2S)-2,5-diaminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Ornithine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2,5-diaminovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2,5-Diaminopentanoate" EXACT [KEGG COMPOUND:]
synonym: "(S)-2,5-Diaminopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "L-ornithine" EXACT [ChEBI:]
synonym: "C5H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHLPHDHHMVZTML-PLBDYLFSDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1722298 "Beilstein Registry Number"
xref: ChemIDplus:70-26-8 "CAS Registry Number"
xref: Gmelin:327282 "Gmelin Registry Number"
xref: KEGG COMPOUND:70-26-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00077 "KEGG COMPOUND"
is_a: CHEBI:18257
relationship: is_enantiomer_of CHEBI:16176
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" EXACT [JCBN:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15729
is_a: CHEBI:46934

[Term]
id: CHEBI:46934
name: N(5)-ornithino group
synonym: "N(5)-ornithino" EXACT [JCBN:]
synonym: "(4-amino-4-carboxybutyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11N2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18257
is_a: CHEBI:24433

[Term]
id: CHEBI:41948
name: 2-(difluoromethyl)ornithine
alt_id: CHEBI:158841
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" EXACT [KEGG COMPOUND:]
synonym: "DFMO" EXACT [ChemIDplus:]
synonym: "2-(difluoromethyl)ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-difluoromethylornithine" EXACT [ChemIDplus:]
synonym: "DL-Ornithine, 2-(difluoromethyl)-" EXACT [KEGG COMPOUND:]
synonym: "ALPHA-DIFLUOROMETHYLORNITHINE" EXACT [MSDchem:]
synonym: "C6H12F2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC(N)(C(F)F)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLCYCQAOQCDTCN-WXRBYKJCCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:67037-37-0 "CAS Registry Number"
xref: ChemIDplus:2250529 "Beilstein Registry Number"
xref: ChemIDplus:70052-12-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07997 "KEGG COMPOUND"
xref: ChemIDplus:67037-37-0 "CAS Registry Number"
xref: MSDchem:DMO "MSDchem"
relationship: has_functional_parent CHEBI:18257
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-BRMMOCHJCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1921966 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17217
is_a: CHEBI:33704
relationship: is_tautomer_of CHEBI:48306
relationship: is_conjugate_acid_of CHEBI:58739

[Term]
id: CHEBI:27971
name: 2-aminoisobutyric acid
alt_id: CHEBI:993
alt_id: CHEBI:19446
def: "A 2,2-dialkylglycine that has formula C4H9NO2." []
synonym: "2-amino-2-methylpropionic acid" EXACT [ChemIDplus:]
synonym: "alpha,alpha-dimethylglycine" EXACT [NIST Chemistry WebBook:]
synonym: "2,2-dimethylglycine" EXACT [ChEBI:]
synonym: "2-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-aminoisobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-aminoisobutanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "AIB" EXACT [ChemIDplus:]
synonym: "alpha-methylalanine" EXACT [NIST Chemistry WebBook:]
synonym: "2-Amino-2-methylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoisobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUOOLUPWFVMBKG-BRMMOCHJCP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB02952 "DrugBank"
xref: Beilstein:506496 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:62-57-7 "CAS Registry Number"
xref: Gmelin:217765 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03665 "KEGG COMPOUND"
xref: KEGG COMPOUND:62-57-7 "CAS Registry Number"
xref: ChemIDplus:62-57-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:16228
relationship: has_functional_parent CHEBI:16135
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" EXACT [ChemIDplus:]
synonym: "2-amino-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-3-oxobutanoate" EXACT [UniProt:]
synonym: "2-Amino-3-oxobutanoate" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-acetoacetate" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAUCHDKDCUROAO-QDQILVOLCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6531-42-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03214 "KEGG COMPOUND"
is_a: CHEBI:33704
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:47881

[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" EXACT [ChemIDplus:]
synonym: "alpha,alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid" EXACT [ChemIDplus:]
synonym: "3,3'-dityrosine" EXACT [ChEBI:]
synonym: "bityrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQALFHMKVSJFRR-HPRFPMAVCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2228674 "Beilstein Registry Number"
xref: CiteXplore:15589368 "PubMed citation"
xref: ChemIDplus:980-21-2 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQALFHMKVSJFRR-HEJSFJDXDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4912450 "Beilstein Registry Number"
is_a: CHEBI:50607
relationship: is_enantiomer_of CHEBI:50610

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQALFHMKVSJFRR-DEFFFFGCDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:4912451 "Beilstein Registry Number"
is_a: CHEBI:50607
relationship: is_enantiomer_of CHEBI:50609

[Term]
id: CHEBI:50611
name: N,N'-diformyldityrosine
def: "A N-formyl amino acid that has formula C20H20N2O8." []
synonym: "N,N'-bisformyl dityrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21-22,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUNKRBSXIMLJRR-QRGONKILCA" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50607
is_a: CHEBI:22888
is_a: CHEBI:50759

[Term]
id: CHEBI:50868
name: penicillamine
alt_id: CHEBI:111973
def: "An alpha-amino acid that has formula C5H11NO2S." []
synonym: "3,3-dimethylcysteine" EXACT [ChemIDplus:]
synonym: "(+-)-penicillamine" EXACT [ChemIDplus:]
synonym: "2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D,L-penicillamine" EXACT [ChemIDplus:]
synonym: "DL-beta-mercaptovaline" EXACT [ChemIDplus:]
synonym: "3-sulfanylvaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-mercaptovaline" EXACT [ChemIDplus:]
synonym: "DL-3-mercaptovaline" EXACT [ChemIDplus:]
synonym: "2-amino-3-mercapto-3-methylbutyric acid" EXACT [ChemIDplus:]
synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(S)C(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVNCNSJFMMFHPL-QDQILVOLCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52-66-4 "CAS Registry Number"
xref: Beilstein:1722376 "Beilstein Registry Number"
is_a: CHEBI:33704

[Term]
id: CHEBI:7959
name: D-penicillamine
alt_id: CHEBI:469179
def: "A trisubstituted carboxylic acid with amino, methyl and sulfanyl substituents. Pharmaceutical form (L-form is toxic) of chelating agent used to treat heavy metal poisoning." []
synonym: "penicilamina" EXACT INN [ChemIDplus:]
synonym: "penicillaminum" EXACT INN [ChemIDplus:]
synonym: "D-(-)-penicillamine" EXACT [ChemIDplus:]
synonym: "(S)-3,3-dimethylcysteine" EXACT [ChemIDplus:]
synonym: "(-)-penicillamine" EXACT [ChemIDplus:]
synonym: "3-mercapto-D-valine" EXACT [ChemIDplus:]
synonym: "D-Penamine" EXACT BRAND_NAME [NIST Chemistry WebBook:]
synonym: "penicillamine" RELATED INN [KEGG DRUG:]
synonym: "Cuprimine" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-beta,beta-dimethylcysteine" EXACT [NIST Chemistry WebBook:]
synonym: "PA" RELATED [ChEBI:]
synonym: "3-sulfanyl-D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Depen" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "(S)-2-amino-3-mercapto-3-methylbutanoic acid" EXACT [ChEMBL:]
synonym: "C5H11NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(S)[C@@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVNCNSJFMMFHPL-GFBCBKCJDA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:52-67-5 "CAS Registry Number"
xref: Beilstein:1722375 "Beilstein Registry Number"
xref: CiteXplore:2420897 "PubMed citation"
xref: CiteXplore:1709917 "PubMed citation"
xref: CiteXplore:10408968 "PubMed citation"
xref: KEGG DRUG:D00496 "KEGG DRUG"
xref: KEGG COMPOUND:52-67-5 "CAS Registry Number"
xref: DrugBank:DB00859 "DrugBank"
xref: KEGG COMPOUND:C07418 "KEGG COMPOUND"
xref: ChemIDplus:52-67-5 "CAS Registry Number"
is_a: CHEBI:50868
relationship: is_enantiomer_of CHEBI:50869

[Term]
id: CHEBI:50869
name: L-penicillamine
alt_id: CHEBI:449026
def: "The L-enantiomer of penicillamine." []
synonym: "L-Pen" EXACT [ChEBI:]
synonym: "3-mercapto-L-valine" EXACT [ChemIDplus:]
synonym: "penicillamine L-form" EXACT [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" EXACT [ChemIDplus:]
synonym: "C5H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(S)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVNCNSJFMMFHPL-ZKQKRMTKDJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2415613 "PubMed citation"
xref: ChemIDplus:1113-41-3 "CAS Registry Number"
xref: ChemIDplus:1722374 "Beilstein Registry Number"
is_a: CHEBI:50868
relationship: is_enantiomer_of CHEBI:7959

[Term]
id: CHEBI:20725
name: 6-hydroxydopa
def: "An alpha-amino acid that has formula C9H11NO5." []
synonym: "2,5-dihydroxytyrosine" EXACT [ChemIDplus:]
synonym: "2-amino-3-(2,4,5-trihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5-trihydroxyphenylalanine" EXACT [ChemIDplus:]
synonym: "6-OHdopa" EXACT [ChemIDplus:]
synonym: "3,4,6-trihydroxyphenylalanine" EXACT [ChemIDplus:]
synonym: "3,4,6-topa" EXACT [ChemIDplus:]
synonym: "C9H11NO5" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1cc(O)c(O)cc1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLKRUSPZOTYMAT-YHMJCDSICG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21373-30-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:49168
is_a: CHEBI:33704

[Term]
id: CHEBI:18053
name: 1-aminocyclopropanecarboxylic acid
alt_id: CHEBI:39590
alt_id: CHEBI:316121
alt_id: CHEBI:19027
alt_id: CHEBI:19028
alt_id: CHEBI:609
def: "An alpha-amino acid that has formula C4H7NO2." []
synonym: "1-aminocyclopropane-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-AMINOCYCLOPROPANECARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "1-Aminocyclopropane-1-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC1(CC1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAJPWUMXBYXFCZ-BRMMOCHJCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:362607 "Gmelin Registry Number"
xref: Beilstein:2076413 "Beilstein Registry Number"
xref: ChemIDplus:22059-21-8 "CAS Registry Number"
xref: MSDchem:1AC "MSDchem"
xref: KEGG COMPOUND:C01234 "KEGG COMPOUND"
xref: KEGG COMPOUND:22059-21-8 "CAS Registry Number"
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:30526
relationship: has_functional_parent CHEBI:23500

[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: "Se-Methylselenocysteine" EXACT [KEGG COMPOUND:]
synonym: "Selenomethylselenocysteine" RELATED [ChemIDplus:]
synonym: "Se-Methyl-selenocysteine" RELATED [ChemIDplus:]
synonym: "Selenohomocysteine" RELATED [ChemIDplus:]
synonym: "Selenium methyl cysteine" RELATED [ChemIDplus:]
synonym: "3-(Methylseleno)alanine" EXACT [ChemIDplus:]
synonym: "C4H9NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Se]CC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-BRMMOCHJCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2574-71-2 "CAS Registry Number"
xref: Beilstein:3930828 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05689 "KEGG COMPOUND"
is_a: CHEBI:26632
is_a: CHEBI:33704
relationship: is_conjugate_acid_of CHEBI:53128
relationship: has_role CHEBI:35610
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" EXACT [NIST Chemistry WebBook:]
synonym: "NPG" EXACT [ChEBI:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CNc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPKSPKHJBVJUKB-KZFATGLACI" EXACT InChIKey [ChEBI:]
xref: Beilstein:509838 "Beilstein Registry Number"
xref: Gmelin:27527 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:103-01-5 "CAS Registry Number"
xref: ChemIDplus:103-01-5 "CAS Registry Number"
xref: CiteXplore:7716788 "PubMed citation"
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: "2-Amino-2-phenylacetic acid" EXACT [ChemIDplus:]
synonym: "Amino(phenyl)acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-amino-alpha-Toluic acid" EXACT [ChemIDplus:]
synonym: "alpha-Aminophenylacetic acid" EXACT [ChemIDplus:]
synonym: "DL-2-phenylglycine" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Aminobenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "DL-alpha-phenylglycine" EXACT [NIST Chemistry WebBook:]
synonym: "DL-phenylglycine" EXACT [NIST Chemistry WebBook:]
synonym: "2-Phenylglycine" EXACT [ChemIDplus:]
synonym: "Amino-phenyl-acetic acid" EXACT [ChEMBL:]
synonym: "amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "NC(C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGUNAGUHMKGQNY-KZFATGLACB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2835-06-5 "CAS Registry Number"
xref: Beilstein:608018 "Beilstein Registry Number"
xref: ChemIDplus:2835-06-5 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(R)-phenylglycine" EXACT [ChEMBL:]
synonym: "(2R)-amino(phenyl)ethanoic acid" EXACT [MSDchem:]
synonym: "D-PHENYLGLYCINE" EXACT [MSDchem:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGUNAGUHMKGQNY-WHOHDODWDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208676 "Beilstein Registry Number"
xref: Gmelin:364514 "Gmelin Registry Number"
xref: ChemIDplus:875-74-1 "CAS Registry Number"
xref: CiteXplore:7716788 "PubMed citation"
xref: MSDchem:PG9 "MSDchem"
is_a: CHEBI:55484
relationship: is_enantiomer_of CHEBI:439819

[Term]
id: CHEBI:439819
name: L-alpha-phenylglycine
def: "The S stereoisomer of alpha-phenylglycine." []
synonym: "(alphaS)-alpha-aminobenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "L-Phenylglycine" EXACT [ChemIDplus:]
synonym: "L-(+)-alpha-Phenylglycine" EXACT [ChemIDplus:]
synonym: "L-(+)-alpha-Aminophenylacetic acid" EXACT [ChemIDplus:]
synonym: "L-(+)-2-Phenylglycine" EXACT [ChemIDplus:]
synonym: "(2S)-amino(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO2" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGUNAGUHMKGQNY-OXBADOFXDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208675 "Beilstein Registry Number"
xref: ChemIDplus:2935-35-5 "CAS Registry Number"
is_a: CHEBI:55484
relationship: is_enantiomer_of CHEBI:44962

[Term]
id: CHEBI:28714
name: S-butyl-DL-homocysteine (S,R)-sulfoximine
alt_id: CHEBI:22039
alt_id: CHEBI:8953
def: "The sulfoximine derivative of an analogue of methionine in which the S-methyl group is replaced by S-butyl. A synthetic amino acid, it is an inhibitor of glutamate--cysteine ligase (gamma-glutamylcysteine synthetase, EC 6.3.2.2) and is used as a radiation-protective and radiation-sensitising agent." []
synonym: "DL-butathionine-(S,R)-sulfoximine" EXACT [ChEBI:]
synonym: "buthionine sulfoximine" EXACT [ChemIDplus:]
synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-(S-butylsulfonimidoyl)butyric acid" EXACT [ChEBI:]
synonym: "2-amino-4-(S-butylsulfonimidoyl)butanoic acid" RELATED [ChEBI:]
synonym: "Buthionine sulfoximine" EXACT [KEGG COMPOUND:]
synonym: "S-Butyl-DL-homocysteine-[S,R]-sulfoximine" EXACT [KEGG COMPOUND:]
synonym: "C8H18N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCS(=N)(=O)CCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJQFBVYMGADDTQ-WXRBYKJCCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:236716 "Beilstein Registry Number"
xref: ChemIDplus:5072-26-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04543 "KEGG COMPOUND"
xref: KEGG COMPOUND:5072-26-4 "CAS Registry Number"
is_a: CHEBI:38084
is_a: CHEBI:33704
relationship: has_role CHEBI:59105
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" EXACT [ChEBI:]
synonym: "Formylkynurenine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-JHVZOGCYCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02406 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28683
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" EXACT [ChemIDplus:]
synonym: "3-(2-formamidobenzoyl)-L-alanine" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C11H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Nc1ccccc1C(=O)C[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-YXZQDHJZDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02700 "KEGG COMPOUND"
xref: KEGG COMPOUND:1022-31-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16946
is_a: CHEBI:18377
relationship: is_tautomer_of CHEBI:58629

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSTOUSIIVKMJBU-KIUSTGPHDQ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36408
is_a: CHEBI:2065
relationship: has_functional_parent CHEBI:30249

[Term]
id: CHEBI:2065
name: 5-hydroxy-N-formylkynurenine
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSTOUSIIVKMJBU-DXIHCBRPCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05648 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:2076
relationship: has_functional_parent CHEBI:18377

[Term]
id: CHEBI:33856
name: aromatic amino acid
alt_id: CHEBI:2835
alt_id: CHEBI:13820
alt_id: CHEBI:22623
synonym: "aromatic amino acids" EXACT [ChEBI:]
synonym: "Aromatic amino acid" EXACT [KEGG COMPOUND:]
synonym: "aromatic amino acid" EXACT [UniProt:]
synonym: "C2H4NO2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01021 "KEGG COMPOUND"
is_a: CHEBI:33709

[Term]
id: CHEBI:22495
name: aminobenzoic acid
synonym: "Aminobenzoesaeure" EXACT [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:20315
alt_id: CHEBI:1783
alt_id: CHEBI:113372
alt_id: CHEBI:44778
def: "An aminobenzoic acid that has formula C7H7NO2." []
synonym: "p-aminobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "para-aminobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "PABA" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Aminobenzoesaeure" EXACT [ChEBI:]
synonym: "4-Aminobenzoesaeure" EXACT [ChEBI:]
synonym: "ABEE" EXACT [KEGG COMPOUND:]
synonym: "4-Aminobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Amino-benzoic acid" EXACT [ChEMBL:]
synonym: "4-AMINOBENZOIC ACID" EXACT [MSDchem:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALYNCZNDIQEVRV-BGGKNDAXCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:150-13-0 "CAS Registry Number"
xref: Beilstein:471605 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:150-13-0 "CAS Registry Number"
xref: Gmelin:50150 "Gmelin Registry Number"
xref: CiteXplore:19469519 "PubMed citation"
xref: KEGG COMPOUND:C00568 "KEGG COMPOUND"
xref: KEGG COMPOUND:150-13-0 "CAS Registry Number"
xref: ChEMBL:17149871 "PubMed citation"
xref: ChEMBL:8411009 "PubMed citation"
xref: ChEMBL:15115392 "PubMed citation"
xref: ChEMBL:3820215 "PubMed citation"
xref: ChEMBL:16290145 "PubMed citation"
xref: ChEMBL:12039592 "PubMed citation"
xref: ChEMBL:9406595 "PubMed citation"
xref: ChEMBL:1527790 "PubMed citation"
xref: ChEMBL:3950915 "PubMed citation"
xref: ChEMBL:3599019 "PubMed citation"
xref: MSDchem:PAB "MSDchem"
relationship: has_functional_parent CHEBI:30746
is_a: CHEBI:22495
relationship: is_conjugate_acid_of CHEBI:17836

[Term]
id: CHEBI:30875
name: 4-(oxaloamino)benzoic acid
alt_id: CHEBI:244331
def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." []
synonym: "4-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[(carboxycarbonyl)amino]benzoic acid" EXACT [IUPAC:]
synonym: "C9H7NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Nc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHLBZSTXMLUZKR-TUSFSZEUCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2847265 "Beilstein Registry Number"
is_a: CHEBI:37813
relationship: has_functional_parent CHEBI:30753

[Term]
id: CHEBI:42682
name: 3-aminobenzoic acid
alt_id: CHEBI:30760
alt_id: CHEBI:42675
alt_id: CHEBI:206248
def: "An aminobenzoic acid that has formula C7H7NO2." []
synonym: "3-Aminobenzoesaeure" EXACT [ChEBI:]
synonym: "m-Aminobenzoesaeure" EXACT [ChEBI:]
synonym: "3-carboxyaniline" EXACT [NIST Chemistry WebBook:]
synonym: "m-carboxyaniline" EXACT [NIST Chemistry WebBook:]
synonym: "MABA" EXACT [ChemIDplus:]
synonym: "3-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-aminobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-AMINOBENZOIC ACID" EXACT [MSDchem:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFDUHJPVQKIXHO-BGGKNDAXCI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:99-05-8 "CAS Registry Number"
xref: ChemIDplus:99-05-8 "CAS Registry Number"
xref: Gmelin:27389 "Gmelin Registry Number"
xref: Beilstein:471603 "Beilstein Registry Number"
xref: MSDchem:GAB "MSDchem"
relationship: is_conjugate_acid_of CHEBI:30761
is_a: CHEBI:22495
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:30868
name: 3-(oxaloamino)benzoic acid
def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." []
synonym: "3-[(carboxycarbonyl)amino]benzoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMBQSOHQNOTRPW-TUSFSZEUCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3301914 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:42682
is_a: CHEBI:37813

[Term]
id: CHEBI:30754
name: anthranilic acid
alt_id: CHEBI:2757
alt_id: CHEBI:22578
alt_id: CHEBI:22577
alt_id: CHEBI:113479
alt_id: CHEBI:40980
def: "An aminobenzoic acid that has formula C7H7NO2." []
synonym: "2-Aminobenzoesaeure" EXACT [ChEBI:]
synonym: "o-carboxyaniline" EXACT [NIST Chemistry WebBook:]
synonym: "o-Aminobenzoesaeure" EXACT [ChEBI:]
synonym: "2-carboxyaniline" EXACT [NIST Chemistry WebBook:]
synonym: "2-aminobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-aminobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Anthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "Vitamin L1" EXACT [KEGG COMPOUND:]
synonym: "o-Aminobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-AMINOBENZOIC ACID" EXACT [MSDchem:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWZYAGGXGHYGMB-BGGKNDAXCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:118-92-3 "CAS Registry Number"
xref: Gmelin:3397 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:118-92-3 "CAS Registry Number"
xref: Beilstein:471803 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00108 "KEGG COMPOUND"
xref: KEGG COMPOUND:118-92-3 "CAS Registry Number"
xref: MSDchem:BE2 "MSDchem"
relationship: is_conjugate_acid_of CHEBI:16567
is_a: CHEBI:22495
relationship: has_role CHEBI:27314

[Term]
id: CHEBI:42638
name: flufenamic acid
alt_id: CHEBI:129860
alt_id: CHEBI:42631
alt_id: CHEBI:31619
synonym: "flufenamic acid" RELATED INN [ChemIDplus:]
synonym: "Flufenaminsaeure" EXACT [ChEBI:]
synonym: "Fullsafe" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Tecramine" EXACT BRAND_NAME [ChemIDplus:]
synonym: "fluphenamic acid" EXACT [ChemIDplus:]
synonym: "Achless" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Meralen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Paraflu" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Arlef" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "acide flufenamique" EXACT INN [ChemIDplus:]
synonym: "Parlef" EXACT BRAND_NAME [ChemIDplus:]
synonym: "acidum flufenamicum" EXACT INN [ChemIDplus:]
synonym: "Sastridex" EXACT BRAND_NAME [ChemIDplus:]
synonym: "acido flufenamico" EXACT INN [ChemIDplus:]
synonym: "Surika" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Ristogen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Ansatin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "2-[[3-(TRIFLUOROMETHYL)PHENYL]AMINO] BENZOIC ACID" EXACT [MSDchem:]
synonym: "N-(alpha,alpha,alpha-trifluoro-m-tolyl)anthranilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "N-(3-trifluoromethylphenyl)anthranilic acid" EXACT [ChemIDplus:]
synonym: "3'-trifluoromethyldiphenylamine-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Flufenamic acid" EXACT [KEGG COMPOUND:]
synonym: "2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "FFA" EXACT [KEGG COMPOUND:]
synonym: "2-[3-(trifluoromethyl)anilino]benzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C14H10F3NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPEPZBJOKDYZAD-LILDFLRNCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1327188 "Gmelin Registry Number"
xref: DrugBank:DB02266 "DrugBank"
xref: KEGG DRUG:D01581 "KEGG DRUG"
xref: MSDchem:FLF "MSDchem"
xref: ChemIDplus:530-78-9 "CAS Registry Number"
xref: KEGG COMPOUND:C13038 "KEGG COMPOUND"
xref: ChemIDplus:1996069 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:530-78-9 "CAS Registry Number"
xref: KEGG COMPOUND:530-78-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:4640
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35493
relationship: has_functional_parent CHEBI:30754
relationship: has_functional_parent CHEBI:36810

[Term]
id: CHEBI:16116
name: 3-hydroxy-4-methylanthranilic acid
alt_id: CHEBI:1527
synonym: "4-Methyl-3-hydroxyanthranilic acid" EXACT [ChemIDplus:]
synonym: "3,4-Cresotic acid, 2-amino-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c1-4-2-3-5(8(11)12)6(9)7(4)10/h2-3,10H,9H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYZONAXDAWHDMN-WXRBYKJCCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:552-14-7 "CAS Registry Number"
xref: Beilstein:2363060 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03986 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:36558

[Term]
id: CHEBI:15793
name: 3-hydroxyanthranilic acid
alt_id: CHEBI:1536
alt_id: CHEBI:39887
alt_id: CHEBI:546851
synonym: "3-Oxyanthranilic acid" EXACT [ChemIDplus:]
synonym: "2-Amino-3-hydroxy-benzoic acid" EXACT [ChemIDplus:]
synonym: "2-Amino-3-hydroxybenzoic acid" EXACT [ChemIDplus:]
synonym: "3-Ohaa" EXACT [ChemIDplus:]
synonym: "2-amino-3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxyanthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(O)cccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJXSWCUQABXPFS-KZFATGLACB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:548-93-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:548-93-6 "CAS Registry Number"
xref: KEGG COMPOUND:548-93-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00632 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:36559

[Term]
id: CHEBI:27440
name: 3-methoxyanthranilic acid
alt_id: CHEBI:1578
synonym: "2-amino-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc(C(O)=O)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXOPCLUOUFQBJV-KZFATGLACG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1450812 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05831 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:20109

[Term]
id: CHEBI:28609
name: N-benzoyl-4-methoxyanthranilic acid
alt_id: CHEBI:7248
synonym: "2-benzamido-4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(benzoylamino)-4-methoxybenzoic acid" EXACT [ChEBI:]
synonym: "N-Benzoyl-4-O-methoxyanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C15H13NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C(O)=O)c(NC(=O)c2ccccc2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZSBJWOTLHVBNU-CUNFQGHECG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6518079 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04208 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:36564

[Term]
id: CHEBI:16394
name: N-methylanthranilic acid
alt_id: CHEBI:7313
synonym: "2-(methylamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methyl-o-aminobenzoic acid" EXACT [ChemIDplus:]
synonym: "o-(Methylamino)benzoic acid" EXACT [ChemIDplus:]
synonym: "N-Methyl-2-aminobenzoic acid" EXACT [ChemIDplus:]
synonym: "N-Methylanthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "2-(Methylamino)benzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVMBPWMAQDVZCM-KZFATGLACB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119-68-6 "CAS Registry Number"
xref: Beilstein:2208135 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:119-68-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03005 "KEGG COMPOUND"
xref: KEGG COMPOUND:119-68-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:36557

[Term]
id: CHEBI:30305
name: N-methylanthraniloyl-CoA
alt_id: CHEBI:29645
alt_id: CHEBI:12607
def: "An acyl-CoA having 2-(methylamino)benzoyl as the S-acyl group." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYCZFHXLKCLDQL-RRYAIHICDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12092 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:16394
relationship: is_conjugate_acid_of CHEBI:58630
is_a: CHEBI:17984

[Term]
id: CHEBI:36555
name: N-acetylanthranilic acid
alt_id: CHEBI:32578
alt_id: CHEBI:19414
synonym: "o-Acetamidobenzoic acid" EXACT [ChemIDplus:]
synonym: "o-Acetoaminobenzoic acid" EXACT [ChemIDplus:]
synonym: "2-acetamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Carboxyacetanilide" EXACT [ChemIDplus:]
synonym: "2-(Acetylamino)benzoic acid" EXACT [ChemIDplus:]
synonym: "2-(Acetylamino)-benzoic acid" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylanthranilic acid" EXACT [ChemIDplus:]
synonym: "C9H9NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)Nc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSACCXVHEVWNMX-QIQUEDJNCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:880371 "Beilstein Registry Number"
xref: ChemIDplus:89-52-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:16803

[Term]
id: CHEBI:36575
name: N-formylanthranilic acid
alt_id: CHEBI:19417
alt_id: CHEBI:5154
synonym: "2-(Formylamino)benzoic acid" EXACT [ChemIDplus:]
synonym: "2-(Formylamino)-benzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1NC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLLPDUXGHXIXIW-FLKJISBTCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3342-77-6 "CAS Registry Number"
xref: KEGG COMPOUND:3342-77-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05653 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:18410
relationship: has_functional_parent CHEBI:30754

[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" EXACT [ChemIDplus:]
synonym: "N-(5-Phosphoribosyl)anthranilic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMFMJXPRNJUYMB-DFIXCSDEDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04302 "KEGG COMPOUND"
xref: ChemIDplus:4220-99-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:18277
is_a: CHEBI:35159
is_a: CHEBI:21731

[Term]
id: CHEBI:15472
name: anthranilyl-CoA
alt_id: CHEBI:11521
alt_id: CHEBI:13842
alt_id: CHEBI:22579
alt_id: CHEBI:2758
def: "An acyl-CoA having 2-aminobenzoyl as the S-acyl group." []
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" EXACT [KEGG COMPOUND:]
synonym: "2-Aminobenzoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLURBJBQJZCJHJ-XTWKSDLPDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02247 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:57331
is_a: CHEBI:17984

[Term]
id: CHEBI:44493
name: 2-(oxaloamino)benzoic acid
alt_id: CHEBI:330277
alt_id: CHEBI:44490
alt_id: CHEBI:30869
def: "A (oxaloamino)benzoic acid that has formula C9H7NO5." []
synonym: "2-(OXALYL-AMINO)-BENZOIC ACID" EXACT [MSDchem:]
synonym: "2-[(carboxycarbonyl)amino]benzoic acid" EXACT [IUPAC:]
synonym: "2-(oxaloamino)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Nc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBYNNSFEMMNINN-TUSFSZEUCP" EXACT InChIKey [ChEBI:]
xref: MSDchem:OBA "MSDchem"
xref: Beilstein:2808171 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30754
is_a: CHEBI:37813

[Term]
id: CHEBI:40326
name: 5-iodo-2-(oxaloamino)benzoic acid
alt_id: CHEBI:30877
alt_id: CHEBI:330361
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" EXACT [MSDchem:]
synonym: "2-[(carboxycarbonyl)amino]-5-iodobenzoic acid" EXACT [MSDchem:]
synonym: "C9H6INO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHSWHSQPJKMCPN-NLRSHAIYCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3340649 "Beilstein Registry Number"
xref: MSDchem:878 "MSDchem"
is_a: CHEBI:37142
relationship: has_functional_parent CHEBI:44493

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGCPIKCAFSGNKM-ROUYVKNBCQ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:30754
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58790

[Term]
id: CHEBI:50037
name: N-benzoylanthranilic acid
alt_id: CHEBI:431973
synonym: "dianthramid B" EXACT [ChEBI:]
synonym: "2-benzamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-carboxybenzanilide" EXACT [ChEBI:]
synonym: "2-(Benzoylamino)benzoic acid" EXACT [ChemIDplus:]
synonym: "C14H11NO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1NC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXVLIIDDWFGYCV-KJQBJTEXCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:579-93-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30754
relationship: is_conjugate_acid_of CHEBI:17331

[Term]
id: CHEBI:1403
name: 3,5-dihydroxyanthranilic acid
def: "A dihydroxybenzoic acid that has formula C7H7NO4." []
synonym: "2-amino-3,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dihydroxyanthranilate" EXACT [KEGG COMPOUND:]
synonym: "3,5-Dihydroxyanthranilic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c(O)cc(O)cc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNJVIEZDTMREOQ-WXRBYKJCCJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11465 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30754
is_a: CHEBI:23778

[Term]
id: CHEBI:16606
name: N-benzoyl-4-hydroxyanthranilic acid
alt_id: CHEBI:7249
alt_id: CHEBI:12589
alt_id: CHEBI:21678
synonym: "2-(benzoylamino)-4-hydroxybenzoic acid" EXACT [ChemIDplus:]
synonym: "2-benzamido-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Benzoyl-4-hydroxyanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C14H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)cc1NC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZOUTQJDMGSCPN-NMHRWYTECR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3354920 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04207 "KEGG COMPOUND"
xref: ChemIDplus:85915-70-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30754


[Term]
id: CHEBI:17469
name: N-adenylylanthranilic acid
alt_id: CHEBI:7244
alt_id: CHEBI:21667
alt_id: CHEBI:12588
synonym: "2-[N-(5'-adenylyl)amino]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-{[(2-carboxyphenyl)amino](hydroxy)phosphoryl}adenosine" EXACT [IUPAC:]
synonym: "N-Adenylylanthranilate" EXACT [KEGG COMPOUND:]
synonym: "C17H19N6O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(O)(=O)Nc4ccccc4C(O)=O)[C@@H](O)[C@H]3O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,26,28H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRPRDYILQKJWNN-VOLZTFLWDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03293 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30754


[Term]
id: CHEBI:27565
name: 4-aminosalicylic acid
alt_id: CHEBI:41152
alt_id: CHEBI:290484
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" EXACT [ChemIDplus:]
synonym: "PAS" EXACT [ChemIDplus:]
synonym: "p-aminosalicylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Para-amino salicylic acid" EXACT [ChemIDplus:]
synonym: "Paser" EXACT BRAND_NAME [DrugBank:]
synonym: "2-HYDROXY-4-AMINOBENZOIC ACID" EXACT [MSDchem:]
synonym: "4-Aminosalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Aminosalicylate" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(C(O)=O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUBBRNOQWQTFEX-KZFATGLACO" EXACT InChIKey [ChEBI:]
xref: Beilstein:473071 "Beilstein Registry Number"
xref: KEGG DRUG:D00162 "KEGG DRUG"
xref: DrugBank:DB00233 "DrugBank"
xref: Patent:DE50835 "Patent"
xref: Patent:US427564 "Patent"
xref: CiteXplore:1650428 "PubMed citation"
xref: NIST Chemistry WebBook:65-49-6 "CAS Registry Number"
xref: Gmelin:306153 "Gmelin Registry Number"
xref: Patent:US2844625 "Patent"
xref: MSDchem:BHA "MSDchem"
xref: KEGG COMPOUND:65-49-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02518 "KEGG COMPOUND"
xref: ChemIDplus:65-49-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16914
relationship: has_role CHEBI:33231
is_a: CHEBI:22495

[Term]
id: CHEBI:25813
name: p-N,N-bis(2-chloroethyl)aminophenylvaleric acid
relationship: has_role CHEBI:25435
is_a: CHEBI:36683
is_a: CHEBI:33856
relationship: has_functional_parent CHEBI:17418

[Term]
id: CHEBI:521021
name: 4-(butylamino)benzoic acid
synonym: "CCCCNc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCCRFDDXAVMSLM-NDKGDYFDCR" EXACT 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" EXACT INN [DrugBank:]
synonym: "benzonatate" RELATED INN [KEGG DRUG:]
synonym: "benzonatatum" EXACT INN [DrugBank:]
synonym: "2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-butylaminobenzoate" EXACT [DrugBank:]
synonym: "4-(butylamino)benzoic acid 3,6,9,12,15,18,21,24,27-nonaoxaoctacos-1-yl ester" EXACT [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" EXACT [ChEBI:]
synonym: "3,6,9,12,15,18,21,24,27-nonaoxaoctacosyl 4-butylaminobenzoate" EXACT [ChEBI:]
synonym: "p-butylaminobenzoic acid omega-O-methylnonaethyleneglycol ester" EXACT [ChEBI:]
synonym: "2,5,8,11,14,17,20,23,26-nonaoxaoctacosan-28-yl p-(butylamino)benzoate" EXACT [ChEBI:]
synonym: "benzononatine" EXACT [ChemIDplus:]
synonym: "C30H53NO11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAFMQEKGGFWBAB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00868 "DrugBank"
xref: KEGG DRUG:D00242 "KEGG DRUG"
xref: ChemIDplus:104-31-4 "CAS Registry Number"
xref: Beilstein:6897154 "Beilstein Registry Number"
xref: KEGG DRUG:104-31-4 "CAS Registry Number"
xref: Patent:US2714608 "Patent"
is_a: CHEBI:36054
is_a: CHEBI:48975
is_a: CHEBI:32863
relationship: has_role CHEBI:51177
relationship: has_functional_parent CHEBI:521021
is_a: CHEBI:46668
relationship: has_functional_parent CHEBI:59168

[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:21561
alt_id: CHEBI:45438
is_a: CHEBI:22194
is_a: CHEBI:21545

[Term]
id: CHEBI:17981
name: O-acetyl-L-serine
alt_id: CHEBI:7668
alt_id: CHEBI:12710
alt_id: CHEBI:44568
alt_id: CHEBI:12685
alt_id: CHEBI:12724
alt_id: CHEBI:21938
def: "An acetyl-L-serine that has formula C5H9NO4." []
synonym: "O-acetyl-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Serine, acetate (ester)" EXACT [ChemIDplus:]
synonym: "O3-Acetyl-L-serine" EXACT [KEGG COMPOUND:]
synonym: "O-Acetyl-L-serine" EXACT [KEGG COMPOUND:]
synonym: "O3-acetyl-L-serine" EXACT [ChEBI:]
synonym: "O-acetyl-L-serine" EXACT [ChEBI:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZXPDPZARILFQX-PLBDYLFSDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00979 "KEGG COMPOUND"
xref: KEGG COMPOUND:5147-00-2 "CAS Registry Number"
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:12449
alt_id: CHEBI:7186
def: "A N-acetyl-amino acid that has formula C5H9NO3." []
synonym: "3-(acetylamino)propanoic acid" EXACT [IUPAC:]
synonym: "3-acetamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-beta-alanine" EXACT [UniProt:]
synonym: "N-Acetyl-beta-alanine" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJLLAWRMBZNPMO-HJYFZBQUCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1704093 "Beilstein Registry Number"
xref: ChemIDplus:3025-95-4 "CAS Registry Number"
xref: Gmelin:1317687 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01073 "KEGG COMPOUND"
xref: KEGG COMPOUND:3025-95-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "N-Acetyl-D-amino-acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6NO3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@H]([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03135 "KEGG COMPOUND"
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:7145
alt_id: CHEBI:21542
alt_id: CHEBI:387709
def: "A N-acetyl-D-amino acid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBQJSKKFNMDLON-KVXWAFRJDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2213852 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05620 "KEGG COMPOUND"
xref: KEGG COMPOUND:10172-89-1 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16259
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
alt_id: CHEBI:201462
def: "A N-acetyl-D-amino acid that has formula C13H14N2O3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZTHIGRZJZPRDV-AVPFZYDODR" EXACT InChIKey [ChEBI:]
xref: Beilstein:89477 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03137 "KEGG COMPOUND"
xref: KEGG COMPOUND:2280-01-5 "CAS Registry Number"
xref: ChemIDplus:2280-01-5 "CAS Registry Number"
is_a: CHEBI:47997

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 that has formula C8H16N2O3." []
synonym: "N(2)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(alpha)-acetyl-L-lysine" EXACT [JCBN:]
synonym: "(2S)-2-(acetylamino)-6-aminohexanoic acid" EXACT [IUPAC:]
synonym: "N2-Acetyl-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCCN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEYYWZRYIYDQJM-NMAXEMPDDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12989 "KEGG COMPOUND"
xref: Gmelin:747423 "Gmelin Registry Number"
xref: Beilstein:1726281 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "N(zeta)-acetyl-L-lysine" EXACT [JCBN:]
synonym: "N(6)-acetyl-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-ACETYLLYSINE" EXACT [MSDchem:]
synonym: "N-Epsilon-acetyllysine" EXACT [ChemIDplus:]
synonym: "N(6)-Acetyl-L-lysine" EXACT [ChemIDplus:]
synonym: "N(epsilon)-acetyl-L-lysine" EXACT [ChEBI:]
synonym: "(2S)-6-(acetylamino)-2-aminohexanoic acid" EXACT [IUPAC:]
synonym: "N(zeta)-acetyllysine" EXACT [ChEBI:]
synonym: "N6-Acetyl-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTERQYGMUDWYAZ-NMAXEMPDDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:692-04-6 "CAS Registry Number"
xref: Beilstein:1725438 "Beilstein Registry Number"
xref: Gmelin:747339 "Gmelin Registry Number"
xref: MSDchem:ALY "MSDchem"
xref: KEGG COMPOUND:C02727 "KEGG COMPOUND"
is_a: CHEBI:22193

[Term]
id: CHEBI:40992
name: N-acetyl-L-alanine
alt_id: CHEBI:40986
alt_id: CHEBI:21544
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" EXACT [ChemIDplus:]
synonym: "(2S)-2-acetamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylglutamic acid" EXACT [ChEBI:]
synonym: "(S)-2-(acetylamino)pentanedioic acid" EXACT [ChEBI:]
synonym: "N-Acetyl-L-glutamic acid" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-L-glutamic acid" EXACT [MSDchem:]
synonym: "N-ACETYL-L-GLUTAMATE" EXACT [MSDchem:]
synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFMMMVDNIPUKGG-OVDXSNPMDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1188-37-0 "CAS Registry Number"
xref: KEGG COMPOUND:1188-37-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00624 "KEGG COMPOUND"
xref: MSDchem:NLG "MSDchem"
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 N-acetyl-L-amino acid that has formula C8H11N3O3." []
synonym: "N-Acetylhistidine" EXACT [ChemIDplus:]
synonym: "N(2)-acetyl-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Hydroxy-aabp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBOJOGQFRVVWBH-IMTYNYCMDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02997 "KEGG COMPOUND"
xref: KEGG COMPOUND:2497-02-1 "CAS Registry Number"
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:184548
alt_id: CHEBI:7155
alt_id: CHEBI:12464
alt_id: CHEBI:21558
def: "A N-acetylphenylalanine that has formula C11H13NO3." []
synonym: "N-acetyl-L-phenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetyl-L-phenylalanine" EXACT [ChemIDplus:]
synonym: "N-Acetylphenylalanine" EXACT [ChemIDplus:]
synonym: "Acetylphenylalanine" EXACT [ChemIDplus:]
synonym: "L-N-Acetylphenylalanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBQJSKKFNMDLON-NPAGHSMQDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2213853 "Beilstein Registry Number"
xref: KEGG COMPOUND:2018-61-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03519 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28203

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:7411
alt_id: CHEBI:12664
alt_id: CHEBI:21877
alt_id: CHEBI:12663
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-hydroxylysine" EXACT [KEGG COMPOUND:]
synonym: "N6-Acetyl-N6-hydroxy-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "N6-acetyl-N6-hydroxy-L-lysine" EXACT [ChEBI:]
synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(O)CCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXKGOSZASIKYPU-QAGWHEPADR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03955 "KEGG COMPOUND"
is_a: CHEBI:21545

[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" EXACT [ChEBI:]
synonym: "(S)-2-ACETAMIDO-5-UREIDOPENTANOIC ACID" EXACT [MSDchem:]
synonym: "C8H15N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCNC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMQMIOYQXNRROC-GEEGGMDXDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15532 "KEGG COMPOUND"
xref: MSDchem:OLN "MSDchem"
is_a: CHEBI:49006
relationship: is_conjugate_acid_of CHEBI:58765
is_a: CHEBI:21545
relationship: has_functional_parent CHEBI:16349

[Term]
id: CHEBI:40410
name: N-acetylglycine
alt_id: CHEBI:40405
alt_id: CHEBI:21610
is_a: CHEBI:21575
is_a: CHEBI:16180

[Term]
id: CHEBI:21626
name: N-acetylphenylalanine
alt_id: CHEBI:323511
def: "A N-acetyl-amino acid that has formula C11H13NO3." []
synonym: "N-acetylphenylalanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "afalanine" EXACT INN [ChemIDplus:]
synonym: "afalanina" EXACT INN [ChemIDplus:]
synonym: "N-Acetyl-3-phenyl-DL-alanine" EXACT [ChemIDplus:]
synonym: "afalaninum" EXACT INN [ChemIDplus:]
synonym: "C11H13NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)NC(Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBQJSKKFNMDLON-ROUYVKNBCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2901-75-9 "CAS Registry Number"
xref: Beilstein:2213851 "Beilstein Registry Number"
is_a: CHEBI:21575
is_a: CHEBI:25985
relationship: has_role CHEBI:35469

[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
alt_id: CHEBI:173898
def: "A chloroalanine that has formula C3H6ClNO2." []
synonym: "3-chloro-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chloro-D-alanine" EXACT [UniProt:]
synonym: "3-Chloro-D-alanine" EXACT [KEGG COMPOUND:]
synonym: "3-chloro-D-alanine" EXACT [ChEBI:]
synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASBJGPTTYPEMLP-QKGSACKDDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02634 "KEGG COMPOUND"
is_a: CHEBI:23127

[Term]
id: CHEBI:17403
name: 3-chloro-L-alanine
alt_id: CHEBI:19979
alt_id: CHEBI:11770
alt_id: CHEBI:173959
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 [UniProt:]
synonym: "3-Chloro-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C3H6ClNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASBJGPTTYPEMLP-ODVHTPRODU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2731-73-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02635 "KEGG COMPOUND"
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:999
alt_id: CHEBI:19451
relationship: has_functional_parent CHEBI:30768
relationship: has_functional_parent CHEBI:44976
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 that has formula C8H11N2O4." []
synonym: "3-(3,4-dihydroxypyridinium-1-yl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4-dihydroxypyridin-1-yl)-L-alanine" EXACT [ChEBI:]
synonym: "3-(3,4-dihydroxypyridin-1-yl)-L-alanine" EXACT [UniProt:]
synonym: "3-(3,4-Dihydroxypyridin-1-yl)-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C8H11N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](C[n+]1ccc(O)c(O)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H11N2O4/h11-13H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWDJFVLCTVHYOX-NFEVEQOIDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04446 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "beta-Pyrazol-1-ylalanine" EXACT [KEGG COMPOUND:]
synonym: "3-(Pyrazol-1-yl)-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C6H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cn1cccn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIGOPELHGLPKLL-DHRRHDJNDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01162 "KEGG COMPOUND"
xref: KEGG COMPOUND:10162-27-3 "CAS Registry Number"
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
alt_id: CHEBI:298978
def: "An alanine derivative that has formula C7H9N3O4." []
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" EXACT [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" EXACT [MSDchem:]
synonym: "C7H9N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cn1ccc(=O)[nH]c1=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FACUYWPMDKTVFU-NTCNUXSADO" EXACT InChIKey [ChEBI:]
xref: Beilstein:20710 "Beilstein Registry Number"
xref: KEGG COMPOUND:21416-43-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03584 "KEGG COMPOUND"
xref: ChemIDplus:21416-43-3 "CAS Registry Number"
xref: MSDchem:HWD "MSDchem"
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:22278

[Term]
id: CHEBI:16934
name: 3-cyano-L-alanine
alt_id: CHEBI:1477
alt_id: CHEBI:11773
alt_id: CHEBI:11772
alt_id: CHEBI:19989
alt_id: CHEBI:13061
def: "An alanine derivative 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" EXACT [KEGG COMPOUND:]
synonym: "L-beta-Cyanoalanine" EXACT [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC#N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXRLWGXPSRYJDZ-GFBCBKCJDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6232-19-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02512 "KEGG COMPOUND"
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:41996
alt_id: CHEBI:1013
alt_id: CHEBI:11518
alt_id: CHEBI:23590
def: "A dehydroamino acid that has formula C3H5NO2." []
synonym: "2-aminoprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-dehydroalanine" EXACT [ChEBI:]
synonym: "Dehydroalanine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoacrylate" EXACT [KEGG COMPOUND:]
synonym: "2-aminoacrylic acid" EXACT [UniProt:]
synonym: "2,3-didehydroalanine" EXACT [ChEBI:]
synonym: "anhydroserine2-aminopropenoic acid" EXACT [ChEBI:]
synonym: "C3H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQBOJOOOTLPNST-JSWHHWTPCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1948-56-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02218 "KEGG COMPOUND"

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" EXACT [ChEBI:]
synonym: "3,3'-thiobis-L-alanine" EXACT [ChEBI:]
synonym: "(R)-S-(2-amino-2-carboxyethyl)-L-cysteine" EXACT [ChEBI:]
synonym: "(R,R)-2,6-diamino-4-thiaheptanedioic acid" EXACT [ChEBI:]
synonym: "L-lanthionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-3,3'-thiobis-(2-aminopropanoic acid)" EXACT [ChEBI:]
synonym: "C6H12N2O4S" RELATED FORMULA [ChemIDplus:]
synonym: "N[C@@H](CSC[C@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWPCPZJAHOETAG-JYGOYGMTDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:922-55-4 "CAS Registry Number"
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:7309
alt_id: CHEBI:21751
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" EXACT [ChemIDplus:]
synonym: "N-Methyl-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-methylaminopropanoic acid" EXACT [ChEBI:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDFAOVXKHJXLEI-KIBXGKIZDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3913-67-5 "CAS Registry Number"
xref: KEGG COMPOUND:3913-67-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02721 "KEGG COMPOUND"
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:15201
alt_id: CHEBI:26860
alt_id: CHEBI:9413
def: "An alanine derivative that has formula C5H11NO5S." []
synonym: "N(2)-(D-1-carboxyethyl)-2-aminoethanesulfonate" EXACT [IUBMB:]
synonym: "rhodoic acid" EXACT [ChemIDplus:]
synonym: "N-(1-carboxyethyl)taurine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHYQDLYSULDZSO-OEGPDAORDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33497-79-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01616 "KEGG COMPOUND"
xref: KEGG COMPOUND:33497-79-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15891
is_a: CHEBI:22278


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h15,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-KIGQSCTKDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1227755 "Beilstein Registry Number"
is_a: CHEBI:26385
is_a: CHEBI:22278

[Term]
id: CHEBI:6572
name: L-lupinic acid
def: "A lupinic acid that has formula C13H18N6O3." []
synonym: "3-[N6-(4-Hydroxyisopentenyl)adeninyl]-L-alanine" EXACT [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" EXACT [IUBMB:]
synonym: "3-[N(6)-(4-hydroxyisopentenyl)adeninyl]-L-alanine" EXACT [IUBMB:]
synonym: "Lupinic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Amino-3-{[(E)-4-hydroxy-3-methylbut-2-enylamino]purin-9-yl}propanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C13H18N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/CNc1ncnc2n(C[C@H](N)C(O)=O)cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJJHXRRUVASJDX-UJLZZSILDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3596364 "Beilstein Registry Number"
xref: KEGG COMPOUND:67392-79-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01513 "KEGG COMPOUND"
xref: Beilstein:6236661 "Beilstein Registry Number"
is_a: CHEBI:30885
relationship: is_conjugate_acid_of CHEBI:15877

[Term]
id: CHEBI:20819
name: 9-alanyldihydrozeatin
relationship: has_functional_parent CHEBI:17874
is_a: CHEBI:22278

[Term]
id: CHEBI:20820
name: 9-alanylzeatin
relationship: has_functional_parent CHEBI:15333
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:298946
name: 3-(5-bromouracil-1-yl)-L-alanine
alt_id: CHEBI:47280
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:37141
is_a: CHEBI:22278

[Term]
id: CHEBI:299497
name: 3-(5-fluorouracil-1-yl)-L-alanine
alt_id: CHEBI:42549
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:37143
is_a: CHEBI:22278

[Term]
id: CHEBI:299610
name: 3-(5-iodouracil-1-yl)-L-alanine
alt_id: CHEBI:43500
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:37142
is_a: CHEBI:22278

[Term]
id: CHEBI:331573
name: 3-(2,4-dioxo-2,3,4,5,6,7-hexahydro-1H-cyclopenta[d]pyrimidin-1-yl)-L-alanine
alt_id: CHEBI:41692
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: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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10,12H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPCBKDJCJYBGTQ-SXGVGRCQDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08284 "KEGG COMPOUND"
xref: KEGG COMPOUND:61370-10-3 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10,12H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPCBKDJCJYBGTQ-ZVNJTZDJDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726796 "Beilstein Registry Number"
is_a: CHEBI:47815

[Term]
id: CHEBI:28538
name: N(omega)-hydroxy-L-arginine
alt_id: CHEBI:21486
synonym: "N(G)-hydroxy-L-arginine" EXACT [ChemIDplus:]
synonym: "N(omega)-hydroxy-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:53054-07-2 "CAS Registry Number"
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-OMEGA-HYDROXY-L-ARGININE" EXACT [MSDchem:]
synonym: "N(5)-(N-hydroxycarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-[(hydroxyamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCNC(=N)NO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-WOAODJTHDX" EXACT InChIKey [ChEBI:]
xref: MSDchem:HAR "MSDchem"
xref: Beilstein:4311588 "Beilstein Registry Number"
is_a: CHEBI:28538
relationship: is_tautomer_of CHEBI:47819
is_a: CHEBI:47827

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-GFDNJHFSDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4310566 "Beilstein Registry Number"
is_a: CHEBI:28538
relationship: is_tautomer_of CHEBI:43088
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H,8H2/b10-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-ZKWSLXAUDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:8415700 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H,8H2/b10-6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-BLQVJXPIDB" EXACT 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" EXACT [ChemIDplus:]
synonym: "N(5)-hydroxy-L-arginine" EXACT [ChemIDplus:]
synonym: "C6H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCN(O)C(N)=N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWDSFGYQALRPMG-QOWWWTHXDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6713408 "Beilstein Registry Number"
xref: ChemIDplus:42599-90-6 "CAS Registry Number"
is_a: CHEBI:24658

[Term]
id: CHEBI:25265
name: methyl-L-arginine
is_a: CHEBI:22617
is_a: CHEBI:25269

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11-12H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AATIXZODJZMQQA-XWLQUYEXDP" EXACT 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" EXACT [IUPAC:]
synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](CC[C@H](N)C(O)=O)NC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11-12H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AATIXZODJZMQQA-YPLUTSIQDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:11366626 "Beilstein Registry Number"
is_a: CHEBI:20604

[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" EXACT [IUPAC:]
synonym: "C7H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](CC[C@H](N)C(O)=O)NC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11-12H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AATIXZODJZMQQA-LVFICWAFDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:11366630 "Beilstein Registry Number"
is_a: CHEBI:20604

[Term]
id: CHEBI:21848
name: N(5)-methyl-L-arginine
alt_id: CHEBI:264692
def: "A methyl-L-arginine that has formula C7H16N4O2." []
synonym: "delta-N-Methylarginine" EXACT [ChemIDplus:]
synonym: "delta-N-methylarginine" EXACT [ChEBI:]
synonym: "(2S)-2-amino-5-(N-methylcarbamimidamido)pentanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,12H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKCWNEVAXQCMGP-AZXCJHHODO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77044-73-6 "CAS Registry Number"
xref: Beilstein:4992308 "Beilstein Registry Number"
is_a: CHEBI:25265

[Term]
id: CHEBI:17929
name: N(omega),N(omega)-dimethyl-L-arginine
alt_id: CHEBI:546789
alt_id: CHEBI:7432
alt_id: CHEBI:41833
alt_id: CHEBI:12680
alt_id: CHEBI:25683
alt_id: CHEBI:21908
def: "A methyl-L-arginine that has formula C8H18N4O2." []
synonym: "N(5)-[(dimethylamino)(imino)methyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(G)-dimethylarginine" EXACT [ChemIDplus:]
synonym: "N(G1),N(G1)-dimethylarginine" EXACT [ChemIDplus:]
synonym: "N(5)-((dimethylamino)iminomethyl)-L-ornithine" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-5-{[(dimethylamino)(imino)methyl]amino}pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanidino-N,N-dimethylarginine" EXACT [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" EXACT [ChemIDplus:]
synonym: "N(G),N(G)-dimethylarginine" EXACT [ChemIDplus:]
synonym: "NG,NG-Dimethyl-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "NG,NG-DIMETHYL-L-ARGININE" EXACT [MSDchem:]
synonym: "asymmetric dimethylarginine" EXACT [ChEBI:]
synonym: "C8H18N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=N)NCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDGMGEXADBMOMJ-GNCCJFBBDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30315-93-6 "CAS Registry Number"
xref: Beilstein:2261521 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03626 "KEGG COMPOUND"
xref: MSDchem:DA2 "MSDchem"
is_a: CHEBI:25265

[Term]
id: CHEBI:28229
name: N(omega)-methyl-L-arginine
alt_id: CHEBI:25685
alt_id: CHEBI:21921
alt_id: CHEBI:7547
def: "A methyl-L-arginine that has formula C7H16N4O2." []
synonym: "N-monomethyl-L-arginine" EXACT [ChemIDplus:]
synonym: "targininum" EXACT [ChEBI:]
synonym: "acide (2S)-2-amino-5-(3-methylguanidino)pentanoique" EXACT [ChEBI:]
synonym: "N(5)-(metilamidino)-L-ornitina" EXACT [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: "tilarginine" EXACT INN [ChemIDplus:]
synonym: "L-NMMA" EXACT [ChemIDplus:]
synonym: "targinine" EXACT [ChemIDplus:]
synonym: "N(omega)-methyl-L-arginine" EXACT [UniProt:]
synonym: "L-monomethylarginine" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "tilargininum" EXACT INN [ChEBI:]
synonym: "targinina" EXACT [ChEBI:]
synonym: "omega-N-monomethylarginine" EXACT [ChemIDplus:]
synonym: "N(G)-monomethyl-L-arginine" EXACT [ChemIDplus:]
synonym: "N(5)-(methylamidino)-L-ornithine" EXACT [ChemIDplus:]
synonym: "omega-N-methylarginine" EXACT [ChemIDplus:]
synonym: "N(5)-(N-methylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tilarginina" EXACT INN [ChEBI:]
synonym: "Ngamma-Monomethyl-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "C7H16N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=N)NCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTNWOCRCBQPEKQ-NDUNLHQODT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2262067 "Beilstein Registry Number"
xref: ChemIDplus:17035-90-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03884 "KEGG COMPOUND"
is_a: CHEBI:25265

[Term]
id: CHEBI:25682
name: N(omega),N'(omega)-dimethyl-L-arginine
def: "A methyl-L-arginine that has formula C8H18N4O2." []
synonym: "Guanidino-N(1),N(2)-dimethylarginine" EXACT [ChemIDplus:]
synonym: "symmetric dimethylarginine" EXACT [ChEBI:]
synonym: "N,N'-Dimethylarginine" EXACT [ChemIDplus:]
synonym: "omega-N,omega-N'-dimethyl-L-arginine" EXACT [ChEBI:]
synonym: "N(G1),N(G2)-Dimethylarginine" EXACT [ChemIDplus:]
synonym: "N(5)-(N,N'-dimethylcarbamimidoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-amino-5-(N',N''-dimethylguanidino)pentanoic acid" EXACT [ChEBI:]
synonym: "(2S)-2-amino-5-(N',N''-dimethylcarbamimidamido)pentanoic acid" EXACT [IUPAC:]
synonym: "C8H18N4O2" RELATED FORMULA [ChEBI:]
synonym: "CN\\C(NCCC[C@H](N)C(O)=O)=N/C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12-13H/b11-8+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVPFXCBJHIIJGS-KJFUFYEZDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30344-00-4 "CAS Registry Number"
xref: Beilstein:7973080 "Beilstein Registry Number"
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: "A N-benzoyl-D-arginine that has formula C13H18N4O3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,16-17,19H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSYYQCDERUOEFI-GMJVVZEEDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03001 "KEGG COMPOUND"
is_a: CHEBI:21681

[Term]
id: CHEBI:15766
name: N-benzoyl-D-arginine-4-nitroanilide
alt_id: CHEBI:7251
alt_id: CHEBI:12490
alt_id: CHEBI:21680
def: "A N-benzoyl-D-arginine that has formula C19H22N6O4." []
synonym: "N(2)-benzoyl-N-(4-nitrophenyl)-D-argininamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bz-Arg-p-nitroanilide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,22-24H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKDYKIHMFYAPMZ-ILGBCPQODN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04303 "KEGG COMPOUND"
is_a: CHEBI:21681

[Term]
id: CHEBI:15427
name: N(2)-(2-carboxyethyl)-L-arginine
alt_id: CHEBI:7363
alt_id: CHEBI:13064
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" EXACT [KEGG COMPOUND:]
synonym: "N2-(2-carboxyethyl)arginine" EXACT [ChEBI:]
synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](NCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,13-14,16H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHWCFZJEIHZWMN-MFXOVUFLDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06655 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:57304
is_a: CHEBI:22617

[Term]
id: CHEBI:17249
name: D-nopaline
alt_id: CHEBI:7620
alt_id: CHEBI:7365
alt_id: CHEBI:4216
alt_id: CHEBI:12630
alt_id: CHEBI:21809
def: "An arginine derivative that has formula C11H20N4O6." []
synonym: "N(2)-(D-1,3-dicarboxypropyl)-L-arginine" EXACT [IUBMB:]
synonym: "(S)-N-(4-((Aminoiminomethyl)amino)-1-carboxybutyl)-D-glutamic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "N2-(D-1,3-Dicarboxypropyl)-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "N-[4-[(Aminoiminomethyl)amino]-1-carboxybutyl]-D-glutamic acid(ECL)" EXACT [KEGG COMPOUND:]
synonym: "D-Nopaline" EXACT [KEGG COMPOUND:]
synonym: "C11H20N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](N[C@H](CCC(O)=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14,16,18,20H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMKYZBGVKHTLTN-CCYXOXFDDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22350-70-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08508 "KEGG COMPOUND"
xref: KEGG COMPOUND:22350-70-5 "CAS Registry Number"
xref: KEGG COMPOUND:C04389 "KEGG COMPOUND"
xref: KEGG COMPOUND:C01682 "KEGG COMPOUND"
is_a: CHEBI:22617

[Term]
id: CHEBI:15805
name: D-octopine
alt_id: CHEBI:21810
alt_id: CHEBI:12631
alt_id: CHEBI:7366
def: "An arginine derivative that has formula C9H18N4O4." []
synonym: "N(2)-(D-1-carboxyethyl)-L-arginine" EXACT [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)-" EXACT [KEGG COMPOUND:]
synonym: "L-Arginine, N2-[(1R)-1-carboxyethyl]-" EXACT [KEGG COMPOUND:]
synonym: "D-(+)-Octopine" EXACT [KEGG COMPOUND:]
synonym: "Arginine, N2-(1-carboxyethyl)-, L-" EXACT [KEGG COMPOUND:]
synonym: "N2-(D-1-Carboxyethyl)-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "N2-(1-Carboxyethyl)-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "Octopine" EXACT [KEGG COMPOUND:]
synonym: "C9H18N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12,14,16H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMXSCCDUAFEIOE-SOZLEENLDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:34522-32-2 "CAS Registry Number"
xref: KEGG COMPOUND:C04137 "KEGG COMPOUND"
is_a: CHEBI:22617

[Term]
id: CHEBI:17705
name: N(2)-succinyl-L-arginine
alt_id: CHEBI:7372
alt_id: CHEBI:12637
alt_id: CHEBI:21819
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" EXACT [ChEBI:]
synonym: "N(2)-(3-carboxypropanoyl)-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2-Succinyl-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "C10H18N4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13-14,16,18H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMOXFSXIFQOWTD-WGWPQPRCDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:6977334 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03296 "KEGG COMPOUND"
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(2)-(ADP-D-ribosyl)-L-arginine
alt_id: CHEBI:25684
alt_id: CHEBI:7364
alt_id: CHEBI:12633
relationship: has_functional_parent CHEBI:16864
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:12612
alt_id: CHEBI:7066
alt_id: CHEBI:26052
def: "A phosphoamino acid that has formula C6H15N4O5P." []
synonym: "N(omega)-phosphono-L-arginine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(5)-[imino(phosphonoamino)methyl]-L-ornithine" EXACT [ChEBI:]
synonym: "(2S)-2-amino-5-{[imino(phosphonoamino)methyl]amino}pentanoic acid" EXACT [ChEBI:]
synonym: "Phospho-L-arginine" EXACT [ChemIDplus:]
synonym: "N5-[Imino(phosphonoamino)methyl]L-ornithine" EXACT [KEGG COMPOUND:]
synonym: "N-Phospho-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "L-Arginine-NG-phosphoric acid" EXACT [KEGG COMPOUND:]
synonym: "L-Arginine phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphoarginine A" EXACT [KEGG COMPOUND:]
synonym: "N(omega)-Phospho-L-arginine" EXACT [KEGG COMPOUND:]
synonym: "Arginine phosphate" EXACT [KEGG COMPOUND:]
synonym: "omega-N-Phosphoarginine" EXACT [KEGG COMPOUND:]
synonym: "Phosphoarginine" EXACT [KEGG COMPOUND:]
synonym: "omega-N-phospho-L-arginine" EXACT [ChEBI:]
synonym: "alpha-amino-delta-phosphonoguanidinovaleric acid" EXACT [ChEBI:]
synonym: "N-phospho-L-arginine" EXACT [UniProt:]
synonym: "C6H15N4O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCTIOCVIZPCTGO-IJVMQZEADK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1189-11-3 "CAS Registry Number"
xref: KEGG COMPOUND:1189-11-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05945 "KEGG COMPOUND"
xref: Beilstein:1729410 "Beilstein Registry Number"
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:22654
name: asparagine derivative
is_a: CHEBI:25359

[Term]
id: CHEBI:21832
name: N(4)-(ADP-ribosyl)-L-asparagine
is_a: CHEBI:22654
relationship: has_functional_parent CHEBI:16960

[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: "An aminoacyl phosphate that has formula C4H8NO7P." []
synonym: "(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-beta-aspartyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-aspart-4-yl phosphate" EXACT [ChEBI:]
synonym: "4-oxo-O-phosphono-L-homoserine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-4-Aspartyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "4-phospho-L-aspartic acid" EXACT [ChEBI:]
synonym: "L-4-aspartyl phosphate" EXACT [UniProt:]
synonym: "C4H8NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXZNKTPIYKDIGG-ANURBJKSDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03082 "KEGG COMPOUND"
is_a: CHEBI:36951

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 ketimine that has formula C4H5NO4." []
synonym: "iminosuccinate" EXACT [ChEBI:]
synonym: "2-iminobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "iminosuccinic acid" EXACT [ChEBI:]
synonym: "Iminoaspartate" EXACT [KEGG COMPOUND:]
synonym: "C4H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMUOATVLLQEYHI-HJYFZBQUCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79067-61-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05840 "KEGG COMPOUND"
is_a: CHEBI:33272
relationship: has_functional_parent CHEBI:15741

is_a: CHEBI:22661

[Term]
id: CHEBI:24820
name: indole-aspartic acid conjugate
synonym: "indole-aspartic acid conjugates" EXACT [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
relationship: has_functional_parent CHEBI:9307

[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" EXACT [UniProt:]
synonym: "C5H7NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]([C@H](N)C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H7NO4/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXRUAYBIUSUULX-LUMJXFFSDF" EXACT 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
synonym: "N-acyl-D-aspartate" EXACT [UniProt:]
synonym: "N-Acyl-D-aspartate" EXACT [KEGG COMPOUND:]
synonym: "N-acyl-D-aspartic acids" EXACT [ChEBI:]
synonym: "C5H6NO5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[C@@H](NC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06380 "KEGG COMPOUND"
is_a: CHEBI:21654
is_a: CHEBI:15778

[Term]
id: CHEBI:15859
name: N-carbamoyl-L-aspartic acid
alt_id: CHEBI:7257
alt_id: CHEBI:44316
alt_id: CHEBI:12496
alt_id: CHEBI:21688
def: "A N-carbamoyl-amino acid that has formula C5H8N2O5." []
synonym: "carbamyl-L-aspartic acid" EXACT [ChemIDplus:]
synonym: "N-carbamoyl-L-aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(aminocarbonyl)-L-aspartic acid" EXACT [ChemIDplus:]
synonym: "L-ureidosuccinic acid" EXACT [ChemIDplus:]
synonym: "N-Carbamoyl-L-aspartate" EXACT [KEGG COMPOUND:]
synonym: "N-CARBAMOYL-L-ASPARTATE" EXACT [MSDchem:]
synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N[C@@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8,10H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLKXYZVTANABHZ-HDBHVJGRDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726860 "Beilstein Registry Number"
xref: ChemIDplus:13184-27-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00438 "KEGG COMPOUND"
xref: MSDchem:NCD "MSDchem"
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: "N-carbamoyl-L-aspartate" EXACT [UniProt:]
synonym: "C5H6N2O5" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)N[C@@H](CC([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC5H6N2O5/h7H,6H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLKXYZVTANABHZ-LFAMFSPVDZ" EXACT 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:224086
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" EXACT [KEGG COMPOUND:]
synonym: "2S,3S-3-METHYLASPARTIC ACID" EXACT [MSDchem:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]([C@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXRUAYBIUSUULX-VWLPWOFADQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03618 "KEGG COMPOUND"
xref: Beilstein:4664207 "Beilstein Registry Number"
xref: Beilstein:1724461 "Beilstein Registry Number"
xref: MSDchem:3MD "MSDchem"
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:22823
name: beta-alanine derivative
is_a: CHEBI:25359
relationship: has_functional_parent CHEBI:16958

[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" EXACT [KEGG COMPOUND:]
synonym: "beta-Alaninebetaine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACZVSMNFVFBOTM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6458-06-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08263 "KEGG COMPOUND"
is_a: CHEBI:22860
is_a: CHEBI:22823

[Term]
id: CHEBI:18261
name: N-carbamoyl-beta-alanine
alt_id: CHEBI:21690
alt_id: CHEBI:1671
alt_id: CHEBI:12495
alt_id: CHEBI:46352
alt_id: CHEBI:125482
def: "A beta-alanine derivative that has formula C4H8N2O3." []
synonym: "N-(aminocarbonyl)-beta-alanine" EXACT [ChemIDplus:]
synonym: "N-carbamoyl-beta-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(carbamoylamino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[(aminocarbonyl)amino]propanoic acid" EXACT [ChEBI:]
synonym: "N-carbamoyl-beta-alanine" EXACT [ChEBI:]
synonym: "3-Ureidopropionate" EXACT [KEGG COMPOUND:]
synonym: "beta-Ureidopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Ureidopropanoate" EXACT [KEGG COMPOUND:]
synonym: "N-Carbamoyl-beta-alanine" EXACT [KEGG COMPOUND:]
synonym: "N-carbamoyl-beta-alanine" EXACT [UniProt:]
synonym: "N-(AMINOCARBONYL)-BETA-ALANINE" EXACT [MSDchem:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/f/h6-7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSJWCHRYRHKBBW-LWCJSJAMCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:675230 "Gmelin Registry Number"
xref: Beilstein:1705263 "Beilstein Registry Number"
xref: ChemIDplus:462-88-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02642 "KEGG COMPOUND"
xref: MSDchem:URP "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO4/c6-3(7)1-2-5-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSMPFGWDOGVQDR-HJYFZBQUCJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO3/c4-2(5)1-3(6)7/h1H2,(H2,4,5)(H,6,7)/f/h6H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGJMROBVSBIBKP-YXELXWKRCU" EXACT InChIKey [ChEBI:]
xref: MSDchem:MLM "MSDchem"
xref: Gmelin:1997201 "Gmelin Registry Number"
xref: ChemIDplus:2345-56-4 "CAS Registry Number"
xref: Beilstein:774046 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:49102
is_a: CHEBI:22823

[Term]
id: CHEBI:49101
name: N-(3,4-dichlorophenyl)malonamic 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEFJREKVJYACNK-ROUYVKNBCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04205 "KEGG COMPOUND"
xref: ChemIDplus:17722-36-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:43991
relationship: is_conjugate_acid_of CHEBI:17318

[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" EXACT [ChEBI:]
synonym: "3-ureidopropanoate" EXACT [UniProt:]
synonym: "C4H7N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1/fC4H7N2O3/h6H,5H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSJWCHRYRHKBBW-MONSRBQJCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:675229 "Gmelin Registry Number"
xref: Beilstein:3663255 "Beilstein Registry Number"
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." []
relationship: has_role CHEBI:23357
relationship: has_role CHEBI:27314
is_a: CHEBI:22823

[Term]
id: CHEBI:25845
name: pantetheines
is_a: CHEBI:25848

[Term]
id: CHEBI:16753
name: pantetheine
alt_id: CHEBI:14734
alt_id: CHEBI:25843
alt_id: CHEBI:7913
def: "A pantetheine that has formula C11H22N2O4S." []
synonym: "(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-pantetheine" EXACT [UniProt:]
synonym: "Pantetheine" EXACT [KEGG COMPOUND:]
synonym: "C11H22N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNXZGRMVNNHPCA-YQZSICJADC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:496-65-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00831 "KEGG COMPOUND"
is_a: CHEBI:25845

[Term]
id: CHEBI:26073
name: phosphopantetheine
synonym: "phosphopantetheines" EXACT [ChEBI:]
is_a: CHEBI:25845
is_a: CHEBI:37481

[Term]
id: CHEBI:16858
name: pantetheine 4'-phosphate
alt_id: CHEBI:11916
alt_id: CHEBI:14736
alt_id: CHEBI:14825
alt_id: CHEBI:7914
alt_id: CHEBI:14735
alt_id: CHEBI:14738
alt_id: CHEBI:25844
def: "A phosphopantetheine that has formula C11H23N2O7PS." []
synonym: "Psh-4'-P" EXACT [ChemIDplus:]
synonym: "N(3)-[2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pantotheine-4'-phosphate" EXACT [UM-BBD:]
synonym: "pantetheine 4'-phosphate" EXACT [UniProt:]
synonym: "4'-Phosphopantetheine" EXACT [KEGG COMPOUND:]
synonym: "Pantetheine 4'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphopantetheine" EXACT [KEGG COMPOUND:]
synonym: "C11H23N2O7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13,17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDMUPRLRUUMCTL-BYDNAGOPCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2226-71-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01134 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:47942
is_a: CHEBI:26073

[Term]
id: CHEBI:4222
name: D-pantetheine 4'-phosphate
is_a: CHEBI:16858

[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-acetylphosphopantotheine" EXACT [UniProt:]
synonym: "S-Acetylphosphopantetheine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-15,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJFWMDFTVVFMHY-LFAWQCDNCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6784226 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03725 "KEGG COMPOUND"
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: "C11H21N2O7PS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H21N2O7PS/h12-13H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDMUPRLRUUMCTL-XDWRYMMICU" EXACT 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:]
relationship: is_substituent_group_from CHEBI:47942
is_a: CHEBI:24433

[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" EXACT 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:]
relationship: is_substituent_group_from CHEBI:47981
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-)" EXACT [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: "(R)-pantothenate" EXACT [UniProt:]
synonym: "C9H16NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H16NO5/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-LVTUHKJJDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20938-62-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00864 "KEGG COMPOUND"
xref: Gmelin:775395 "Gmelin Registry Number"
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 pantothenate that has formula C9H16NO5." []
synonym: "3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate" EXACT [ChEBI:]
synonym: "pantothenate" EXACT [UniProt:]
synonym: "C9H16NO5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(CO)C(O)C(=O)NCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H16NO5/h10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-BFOHHNRFCH" EXACT InChIKey [ChEBI:]
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" EXACT [ChEBI:]
synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)C(O)C(=O)NCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-QIQUEDJNCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00864 "KEGG COMPOUND"
xref: ChemIDplus:599-54-2 "CAS Registry Number"
xref: DrugBank:DB01783 "DrugBank"
xref: KEGG DRUG:D07413 "KEGG DRUG"
xref: Beilstein:1727062 "Beilstein Registry Number"
is_a: CHEBI:25848

[Term]
id: CHEBI:46905
name: (R)-pantothenic acid
alt_id: CHEBI:44679
alt_id: CHEBI:18701
alt_id: CHEBI:554250
def: "A pantothenic acid that has formula C9H17NO5." []
synonym: "PANTOTHENOIC ACID" EXACT [MSDchem:]
synonym: "vitamin B5" EXACT [ChemIDplus:]
synonym: "(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine" EXACT [ChemIDplus:]
synonym: "Pantothenic acid" RELATED [KEGG COMPOUND:]
synonym: "D-pantothenic acid" EXACT [ChemIDplus:]
synonym: "chick antidermatitis factor" EXACT [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" EXACT [ChemIDplus:]
synonym: "C9H17NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHOKWGTUZJEAQD-NMAXEMPDDV" EXACT InChIKey [ChEBI:]
xref: MSDchem:PAU "MSDchem"
xref: ChemIDplus:79-83-4 "CAS Registry Number"
xref: KEGG COMPOUND:79-83-4 "CAS Registry Number"
xref: ChemIDplus:1727064 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00864 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:29032
is_a: CHEBI:7916

[Term]
id: CHEBI:15905
name: (R)-4'-phosphopantothenic acid
alt_id: CHEBI:18702
alt_id: CHEBI:4082
def: "An amidoalkyl phosphate that has formula C9H18NO8P." []
synonym: "phosphopantothenic acid" EXACT [ChemIDplus:]
synonym: "N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine" EXACT [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" EXACT [ChemIDplus:]
synonym: "(R)-4'-Phosphopantothenate" EXACT [KEGG COMPOUND:]
synonym: "D-4'-Phosphopantothenate" EXACT [KEGG COMPOUND:]
synonym: "C9H18NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-NIIKKPRTDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4754999 "Beilstein Registry Number"
xref: ChemIDplus:5875-50-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03492 "KEGG COMPOUND"
is_a: CHEBI:37481
relationship: has_functional_parent CHEBI:46905
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H17NO8P/h10,15-16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-BICRSMRODC" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:46905
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H16NO8P/h10,15H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-VBRROICNDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:9284851 "Beilstein Registry Number"
is_a: CHEBI:37481
relationship: is_conjugate_base_of CHEBI:12886
relationship: has_functional_parent CHEBI:46905
relationship: is_conjugate_acid_of CHEBI:10986

[Term]
id: CHEBI:10986
name: (R)-4'-phosphopantothenate(3-)
def: "An amidoalkyl phosphate that has formula C9H15NO8P." []
synonym: "3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-4'-phosphopantothenate" EXACT [UniProt:]
synonym: "C9H15NO8P" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H15NO8P/h10H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHFVGHPGDLDEQO-ZHRNXVNNDZ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:46905
is_a: CHEBI:37481
relationship: is_conjugate_base_of CHEBI:20891

[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" EXACT [ChemIDplus:]
synonym: "L-Homocitrulline" EXACT [KEGG COMPOUND:]
synonym: "C7H15N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIGSAGMEBXLVJJ-RCOVIIAPDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1190-49-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02427 "KEGG COMPOUND"
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
alt_id: CHEBI:412213
def: "A citrulline that has formula C6H13N3O3." []
synonym: "DL-2-amino-5-ureidovaleric acid" EXACT [ChemIDplus:]
synonym: "citrulline" EXACT IUPAC_NAME [IUPAC:]
synonym: "dl-citrulline" EXACT [NIST Chemistry WebBook:]
synonym: "N(5)-(aminocarbonyl)-DL-ornithine" EXACT [NIST Chemistry WebBook:]
synonym: "Cit" RELATED [IUPAC:]
synonym: "N(5)-carbamoyl-DL-ornithine" EXACT [NIST Chemistry WebBook:]
synonym: "citrulina" EXACT [ChEBI:]
synonym: "N(5)-(aminocarbonyl)ornithine" EXACT [ChEBI:]
synonym: "2-amino-5-(carbamoylamino)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Citrullin" EXACT [ChEBI:]
synonym: "N(5)-carbamoylornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "citrulline" EXACT [UniProt:]
synonym: "2-Amino-5-uredovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "Citrulline" EXACT [KEGG COMPOUND:]
synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCCNC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/f/h9-10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHGKLRLOHDJJDR-YBWGGGQZCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:627-77-0 "CAS Registry Number"
xref: Beilstein:1725417 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:627-77-0 "CAS Registry Number"
xref: Beilstein:2328251 "Beilstein Registry Number"
xref: KEGG COMPOUND:372-75-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00790 "KEGG COMPOUND"
is_a: CHEBI:23324

[Term]
id: CHEBI:16349
name: L-citrulline
alt_id: CHEBI:554243
alt_id: CHEBI:6203
alt_id: CHEBI:41489
alt_id: CHEBI:21257
alt_id: CHEBI:13092
def: "A citrulline that has formula C6H13N3O3." []
synonym: "N(5)-(aminocarbonyl)-L-ornithine" EXACT [ChemIDplus:]
synonym: "N(5)-carbamoyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-ureidonorvaline" EXACT [ChemIDplus:]
synonym: "alpha-amino-delta-ureidovaleric acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "L-Citrulline" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-5-ureidovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "CITRULLINE" EXACT [MSDchem:]
synonym: "C6H13N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHGKLRLOHDJJDR-HOODZTACDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6055157 "Beilstein Registry Number"
xref: Beilstein:1725416 "Beilstein Registry Number"
xref: Gmelin:774677 "Gmelin Registry Number"
xref: KEGG COMPOUND:372-75-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00327 "KEGG COMPOUND"
xref: MSDchem:CIR "MSDchem"
xref: ChemIDplus:372-75-8 "CAS Registry Number"
is_a: CHEBI:18211
relationship: is_enantiomer_of CHEBI:49007

[Term]
id: CHEBI:51309
name: N(2)-succinyl-L-citrulline
def: "A N2-acyl-L-ornithine that has formula C10H17N3O6." []
synonym: "N(5)-carbamoyl-N(2)-(3-carboxypropanoyl)-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-succinyl-L-citrulline" EXACT [ChEBI:]
synonym: "C10H17N3O6" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13,15,17H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSZFGMMEPZVGMH-KYSUUBTFDA" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16349
is_a: CHEBI:21815


[Term]
id: CHEBI:49006
name: N-acetylcitrulline
synonym: "2-(acetylamino)-5-[(aminocarbonyl)amino]pentanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10-11,13H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMQMIOYQXNRROC-MYJTYFAVCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2215792 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18211

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHGKLRLOHDJJDR-DRTOTMHCDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725415 "Beilstein Registry Number"
is_a: CHEBI:18211
relationship: is_enantiomer_of CHEBI:16349

[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" EXACT [ChEBI:]
synonym: "(2Z)-2-aminobut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "anhydrothreonine" EXACT [ChEBI:]
synonym: "(Z)-dehydrobutyrine" EXACT [ChEBI:]
synonym: "alpha,beta-Dehydroaminobutyric acid" EXACT [ChemIDplus:]
synonym: "C4H7NO2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C(/N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2-/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-HGDJGCHTDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71018-10-5 "CAS Registry Number"
is_a: CHEBI:23591
is_a: CHEBI:26987
relationship: has_functional_parent CHEBI:17217

[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" EXACT [KEGG COMPOUND:]
synonym: "iminoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iminoglycine" EXACT [ChemIDplus:]
synonym: "C2H3NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVMUHOAONWHJBV-JLSKMEETCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8133071 "Beilstein Registry Number"
xref: Gmelin:1780785 "Gmelin Registry Number"
xref: KEGG COMPOUND:C15809 "KEGG COMPOUND"
xref: SUBMITTER:17969213 "PubMed citation"
xref: ChemIDplus:4472-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:4472-12-2 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXAJMKJPBQFASJ-VEIAKTJBDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06732 "KEGG COMPOUND"
is_a: CHEBI:23591
relationship: is_tautomer_of CHEBI:59193
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKYWXXAVLLVJAS-XWKXFZRBCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
is_a: CHEBI:23591
is_a: CHEBI:27164
relationship: is_tautomer_of CHEBI:15802

[Term]
id: CHEBI:59194
name: 2-imino-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZLZHCIMBPNTHP-NDKGDYFDCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
is_a: CHEBI:27164
is_a: CHEBI:23591
relationship: is_tautomer_of CHEBI:59195

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPILHRVTMVNLNE-UCXBQVJMDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23591
is_a: CHEBI:27164
relationship: is_tautomer_of CHEBI:59194

[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" EXACT [ChEBI:]
synonym: "L-glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)" EXACT [ChemIDplus:]
synonym: "2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "agaritine" EXACT [UniProt:]
synonym: "Agaritine" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-amino-5-{2-[4-(hydroxymethyl)phenyl]hydrazino}-5-oxopentanoic acid" EXACT [ChEBI:]
synonym: "C12H17N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)NNc1ccc(CO)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRSPQXBFDCGXIZ-NMTNGINVDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:757731 "Beilstein Registry Number"
xref: ChemIDplus:2757-90-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01550 "KEGG COMPOUND"
xref: KEGG COMPOUND:2757-90-6 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:57285
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-MXLOHXMVDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2502272 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03066 "KEGG COMPOUND"
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: "(2S,3R)-2-amino-3-hydroxypentanedioic acid (non-preferred name)" EXACT [IUPAC:]
synonym: "(3R)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-CPGJAPFFDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725027 "Beilstein Registry Number"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKZIEAUIOCGXBY-MXJFYTOYDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725028 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBDWQSHEVMSFGY-OBHBPSLYDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1868867 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03079 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:16960

[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:7278
alt_id: CHEBI:21711
def: "A N-formyl amino acid that has formula C6H9NO5." []
synonym: "N-Formyl-L-glutamate" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-formamidopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyl-L-glutamic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-(formylamino)pentanedioic acid" EXACT [IUPAC:]
synonym: "N-formyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N[C@@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADZLWSMFHHHOBV-QFPUNKQWDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01045 "KEGG COMPOUND"
xref: ChemIDplus:1681-96-5 "CAS Registry Number"
xref: Beilstein:1725403 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "N-(3-carboxy-1-oxopropyl)-L-glutamic acid" EXACT [ChemIDplus:]
synonym: "N2-Succinyl-L-glutamate" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC[C@H](NC(=O)CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12,14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCNBNOQGFSXOML-QJVYMTBKDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1715224 "Beilstein Registry Number"
xref: ChemIDplus:33981-72-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05931 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:38794

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-36,38,42,46,48,50H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVRNKDVLFAVCJF-MNLPCKSFDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04489 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32,34-36,38,41,45,47,49H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXWVHRYZTWZATH-WMJYQJFYDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04144 "KEGG COMPOUND"
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
alt_id: CHEBI:157524
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" EXACT [ChemIDplus:]
synonym: "2-amino-4-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methylene glutamic acid" EXACT [ChemIDplus:]
synonym: "C6H9NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(CC(=C)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-PSPNOWEWCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7150-74-5 "CAS Registry Number"
xref: Beilstein:1724836 "Beilstein Registry Number"
xref: Beilstein:1812478 "Beilstein Registry Number"
is_a: CHEBI:24315

[Term]
id: CHEBI:48031
name: 4-methylene-L-glutamic acid
alt_id: CHEBI:156934
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" EXACT [KEGG COMPOUND:]
synonym: "C6H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=C)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-ZEACDCQADJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16804-57-2 "CAS Registry Number"
xref: Beilstein:1724834 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00651 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:48032
relationship: is_conjugate_acid_of CHEBI:58733
is_a: CHEBI:48029

[Term]
id: CHEBI:48032
name: 4-methylene-D-glutamic acid
alt_id: CHEBI:156637
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCCMXKJGURLWPB-IUHXBNEWDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724835 "Beilstein Registry Number"
is_a: CHEBI:48029
relationship: is_enantiomer_of CHEBI:48031

[Term]
id: CHEBI:7274
name: N-formimidoyl-L-glutamic acid
def: "A N-formimino-amino acid that has formula C6H10N2O4." []
synonym: "(2S)-2-(methanimidamido)pentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formimino-L-glutamate" EXACT [KEGG COMPOUND:]
synonym: "N-methanimidoyl-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formimidoyl-L-glutamate" EXACT [KEGG COMPOUND:]
synonym: "C6H10N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=N)N[C@@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRXIKWMTVXPVEF-FNFQTHERDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00439 "KEGG COMPOUND"
is_a: CHEBI:24315
is_a: CHEBI:21706
relationship: is_conjugate_acid_of CHEBI:18327


[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:274986
name: N-[(4-\{[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino\}phenyl)carbonyl]-L-glutamic acid
alt_id: CHEBI:44035
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" EXACT [KEGG COMPOUND:]
synonym: "N-[(4-hydroxyphenyl)acetyl]glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylacetylglutamic acid" EXACT [KEGG COMPOUND:]
synonym: "C13H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(NC(=O)Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14,17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYRKYXZJUIBBJX-SUQPFBMJCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05595 "KEGG COMPOUND"
is_a: CHEBI:24315

[Term]
id: CHEBI:48006
name: gamma-glutamylputrescine
relationship: has_functional_parent CHEBI:17148
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-(4-aminobutyl)-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H19N3O3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCNC(=O)CC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKGTVHGVLRCTCF-QINOMAKDDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15699 "KEGG COMPOUND"
is_a: CHEBI:48006
relationship: is_conjugate_base_of CHEBI:58731

[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: "4-methylene-L-glutamine" EXACT [UniProt:]
synonym: "C6H10N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=C)C(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEVQXWMPODOBRM-JAQAGAHBDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01109 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:21311
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: N5-alkylglutamine
is_a: CHEBI:24317

[Term]
id: CHEBI:17394
name: N(5)-ethyl-L-glutamine
alt_id: CHEBI:12651
alt_id: CHEBI:21845
alt_id: CHEBI:7397
def: "A N5-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: "N(5)-ethyl-L-glutamine" EXACT [UniProt:]
synonym: "N5-Ethyl-L-glutamine" EXACT [KEGG COMPOUND:]
synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNC(=O)CC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DATAGRPVKZEWHA-RXAMRCBKDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01047 "KEGG COMPOUND"
is_a: CHEBI:21844

[Term]
id: CHEBI:17592
name: N(5)-methyl-L-glutamine
alt_id: CHEBI:43917
alt_id: CHEBI:7399
alt_id: CHEBI:21849
alt_id: CHEBI:12653
def: "A N5-alkylglutamine that has formula C6H12N2O3." []
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-METHYLGLUTAMINE" EXACT [MSDchem:]
synonym: "N5-Methyl-L-glutamine" EXACT [KEGG COMPOUND:]
synonym: "gamma-methylglutamine" EXACT [ChEBI:]
synonym: "N(delta)-methylglutamine" EXACT [ChEBI:]
synonym: "N-methylglutamine" EXACT [ChEBI:]
synonym: "N(5)-methyl-L-glutamine" EXACT [UniProt:]
synonym: "C6H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(=O)CC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONXPDKGXOOORHB-ZEACDCQADO" EXACT InChIKey [ChEBI:]
xref: MSDchem:MEQ "MSDchem"
xref: KEGG COMPOUND:C03153 "KEGG COMPOUND"
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)" EXACT [KEGG COMPOUND:]
synonym: "THF-L-glutamate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,29-30,32,34,38,40H,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAOGJXDWOQXFBW-PQUSTLOYDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09332 "KEGG COMPOUND"
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." []
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)" EXACT [KEGG COMPOUND:]
synonym: "THF-polyglutamate" EXACT [KEGG COMPOUND:]
synonym: "Tetrahydrofolyl-[Glu](n)" EXACT [KEGG COMPOUND:]
synonym: "C24H30N8O9" RELATED FORMULA [ChEBI:]
synonym: "C24H30N8O9(C5H7NO3)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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)/f/h27,29-30,32,34,38,40H,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAOGJXDWOQXFBW-CBHZOIHECS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03541 "KEGG COMPOUND"
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:295651
alt_id: CHEBI:24370
alt_id: CHEBI:27128
alt_id: CHEBI:13895
alt_id: CHEBI:22858
alt_id: CHEBI:3073
def: "An amino-acid betaine that has formula C5H11NO2." []
synonym: "1-carboxy-N,N,N-trimethylmethanaminium inner salt" EXACT [NIST Chemistry WebBook:]
synonym: "abromine" EXACT [ChemIDplus:]
synonym: "N,N,N-trimethylammonioacetate" EXACT [IUPAC:]
synonym: "(trimethylammonio)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylglycocoll" EXACT [ChemIDplus:]
synonym: "(trimethylammoniumyl)acetate" EXACT [IUPAC:]
synonym: "betaine" EXACT [UniProt:]
synonym: "Betaine" EXACT [KEGG COMPOUND:]
synonym: "Trimethylaminoacetate" EXACT [KEGG COMPOUND:]
synonym: "Glycine betaine" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWIUHFFTVRNATP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:107-43-7 "CAS Registry Number"
xref: Beilstein:3537113 "Beilstein Registry Number"
xref: ChemIDplus:107-43-7 "CAS Registry Number"
xref: Gmelin:26434 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00719 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-43-7 "CAS Registry Number"
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
relationship: has_role CHEBI:23240

[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:124702
alt_id: CHEBI:24440
alt_id: CHEBI:14369
def: "A N-amidino-amino acid that has formula C3H7N3O2." []
synonym: "(carbamimidamido)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(carbamimidoyl)glycine" EXACT [ChEBI:]
synonym: "Glycocyamine" EXACT [ChemIDplus:]
synonym: "Guanidinoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Guanidinoacetate" EXACT [KEGG COMPOUND:]
synonym: "Glycocyamine" EXACT [KEGG COMPOUND:]
synonym: "Guanidoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "N-Amidinoglycine" EXACT [KEGG COMPOUND:]
synonym: "N-amidinoglycine" EXACT [ChEBI:]
synonym: "C3H7N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPMFZUMJYQTVII-AQBJKXLCCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:352-97-6 "CAS Registry Number"
xref: KEGG COMPOUND:352-97-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00581 "KEGG COMPOUND"
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 that has formula C3H8N3O5P." []
synonym: "N-[imino(phosphonoamino)methyl]glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(N'-phosphonoguanidino)acetic acid" EXACT [ChEBI:]
synonym: "(N'-phosphonocarbamimidamido)acetic acid" EXACT [ChEBI:]
synonym: "phosphoguanidoacetate" EXACT [ChEBI:]
synonym: "Guanidinoacetate phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphoguanidinoacetate" EXACT [KEGG COMPOUND:]
synonym: "C3H8N3O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=N)NP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/f/h4-7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUZLOPBEONRDRY-DRNPIIIMCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03166 "KEGG COMPOUND"
is_a: CHEBI:17102

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:12492
alt_id: CHEBI:103963
alt_id: CHEBI:24595
def: "A glycine derivative that has formula C9H9NO3." []
synonym: "N-benzoylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hippurate" EXACT [KEGG COMPOUND:]
synonym: "Hippuric acid" EXACT [KEGG COMPOUND:]
synonym: "N-Benzoylglycine" EXACT [KEGG COMPOUND:]
synonym: "Benzoylaminoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "N-benzoylglycine" EXACT [ChEBI:]
synonym: "C9H9NO3" RELATED FORMULA [ChEBI:]
synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIAFMBKCNZACKA-PZWAIHAUCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01586 "KEGG COMPOUND"
xref: KEGG COMPOUND:495-69-2 "CAS Registry Number"
is_a: CHEBI:24373

[Term]
id: CHEBI:24594
name: hippurate
is_a: CHEBI:18089

[Term]
id: CHEBI:24786
name: iminodiacetic acid
is_a: CHEBI:24373

[Term]
id: CHEBI:24785
name: iminodiacetate
is_a: CHEBI:24786

[Term]
id: CHEBI:16180
name: N-acylglycine
alt_id: CHEBI:21660
alt_id: CHEBI:7238
alt_id: CHEBI:12484
synonym: "N-Acylglycine" EXACT [KEGG COMPOUND:]
synonym: "N-acylglycine" EXACT [UniProt:]
synonym: "OC(=O)CNC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02055 "KEGG COMPOUND"
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" EXACT [DrugBank:]
synonym: "N-(p-Aminobenzoyl)glycine" EXACT [ChemIDplus:]
synonym: "p-Aminohippuric acid" EXACT [ChEBI:]
synonym: "N-(p-Aminobenzoyl)aminoacetic acid" EXACT [ChemIDplus:]
synonym: "para-Aminohippuric acid" EXACT [ChemIDplus:]
synonym: "Aminohippuric acid" EXACT [KEGG DRUG:]
synonym: "PAH" RELATED [ChEBI:]
synonym: "N-(para-aminobenzoyl)glycine" EXACT [ChemIDplus:]
synonym: "N-(4-aminobenzoyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "PAH" RELATED [SUBMITTER:]
synonym: "p-aminohippurate" EXACT [SUBMITTER:]
synonym: "4-aminohippuric acid" EXACT [SUBMITTER:]
synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)C(=O)NCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSMNQINEKMPTIC-WYCIUFAECJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00345 "DrugBank"
xref: Beilstein:1216376 "Beilstein Registry Number"
xref: Gmelin:848144 "Gmelin Registry Number"
xref: ChemIDplus:61-78-9 "CAS Registry Number"
xref: ChEMBL:2496229 "PubMed citation"
xref: KEGG DRUG:D06890 "KEGG DRUG"
xref: KEGG DRUG:61-78-9 "CAS Registry Number"
is_a: CHEBI:16180

[Term]
id: CHEBI:16532
name: N-benzyloxycarbonylglycine
alt_id: CHEBI:21683
alt_id: CHEBI:12493
alt_id: CHEBI:7253
alt_id: CHEBI:266009
def: "A glycine derivative that has formula C10H11NO4." []
synonym: "Carbobenzoxyl glycine" EXACT [ChemIDplus:]
synonym: "N-Carboxyglycine N-benzyl ester" EXACT [ChemIDplus:]
synonym: "Benzyloxycarbonylglycine" EXACT [ChemIDplus:]
synonym: "N-(benzyloxycarbonyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Carbobenzoxyglycine" EXACT [ChemIDplus:]
synonym: "N-Carbobenzyloxyglycine" EXACT [ChemIDplus:]
synonym: "(Cbz)gly" EXACT [ChemIDplus:]
synonym: "Carbobenzoxyglycine" EXACT [ChemIDplus:]
synonym: "Carbobenzyloxyglycine" EXACT [ChemIDplus:]
synonym: "Z-Gly" EXACT [ChemIDplus:]
synonym: "N-benzyloxycarbonylglycine" EXACT [UniProt:]
synonym: "N-Benzyloxycarbonylglycine" EXACT [KEGG COMPOUND:]
synonym: "N-CBZ-glycine" EXACT [KEGG COMPOUND:]
synonym: "C10H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC(=O)OCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJUMAFVKTCBCJK-WYCIUFAECW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1138-80-3 "CAS Registry Number"
xref: KEGG COMPOUND:1138-80-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03710 "KEGG COMPOUND"
is_a: CHEBI:24373

[Term]
id: CHEBI:17691
name: N-feruloylglycine
alt_id: CHEBI:21700
alt_id: CHEBI:7271
alt_id: CHEBI:12499
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: "N-feruloylglycine" EXACT [UniProt:]
synonym: "C12H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(=O)NCC(O)=O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLGNQAIRBLDHIN-HVLFKCQVDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02564 "KEGG COMPOUND"
is_a: CHEBI:24373

[Term]
id: CHEBI:18415
name: N-formimidoylglycine
alt_id: CHEBI:12596
alt_id: CHEBI:21707
alt_id: CHEBI:7275
def: "A N-formimino-amino acid that has formula C3H6N2O2." []
synonym: "Formiminoglycine" EXACT [ChemIDplus:]
synonym: "Glycine, N-(iminomethyl)-" EXACT [ChemIDplus:]
synonym: "N-(iminomethyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(iminomethyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formimidoylglycine" EXACT [UniProt:]
synonym: "N-Formiminoglycine" EXACT [KEGG COMPOUND:]
synonym: "N-Formimidoylglycine" EXACT [KEGG COMPOUND:]
synonym: "Formiminoglycine" EXACT [KEGG COMPOUND:]
synonym: "C3H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "C3H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CNC=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h4-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLKCTZRWBHOKFF-BCPQCFKBCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-03-6 "CAS Registry Number"
xref: KEGG COMPOUND:2140-03-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02718 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:58479
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:21455
alt_id: CHEBI:41993
alt_id: CHEBI:14173
alt_id: CHEBI:7077
def: "A N-methylglycine that has formula C4H9NO2." []
synonym: "N,N-dimethylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(dimethylamino)acetic acid" EXACT [IUPAC:]
synonym: "N,N-DIMETHYLGLYCINE" EXACT [MSDchem:]
synonym: "N,N-Dimethylglycine" EXACT [KEGG COMPOUND:]
synonym: "Dimethylglycine" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFDGPVCHZBVARC-BRMMOCHJCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:82215 "Gmelin Registry Number"
xref: ChemIDplus:1118-68-9 "CAS Registry Number"
xref: MSDchem:DMG "MSDchem"
xref: KEGG COMPOUND:1118-68-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01026 "KEGG COMPOUND"
is_a: CHEBI:21766

[Term]
id: CHEBI:15737
name: N-carbamoylsarcosine
alt_id: CHEBI:7259
alt_id: CHEBI:12498
alt_id: CHEBI:21692
def: "A N-methylglycine that has formula C4H8N2O3." []
synonym: "[carbamoyl(methyl)amino]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Carbamoylsarcosine" EXACT [KEGG COMPOUND:]
synonym: "N-carbamoylsarcosine" EXACT [UniProt:]
synonym: "C4H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CC(O)=O)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/f/h7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SREKYKXYSQMOIB-PTAWIYCUCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01043 "KEGG COMPOUND"
is_a: CHEBI:21766

[Term]
id: CHEBI:15611
name: sarcosine
alt_id: CHEBI:45381
alt_id: CHEBI:10876
alt_id: CHEBI:45614
alt_id: CHEBI:15065
alt_id: CHEBI:45442
alt_id: CHEBI:9029
alt_id: CHEBI:45531
alt_id: CHEBI:204182
alt_id: CHEBI:21765
alt_id: CHEBI:12609
def: "A N-methylglycine that has formula C3H7NO2." []
synonym: "N-methylaminoacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "sarcosinic acid" EXACT [ChemIDplus:]
synonym: "methylaminoacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(methylamino)acetic acid" EXACT [ChemIDplus:]
synonym: "(methylamino)ethanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Sar" EXACT [IUPAC:]
synonym: "sarcosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylglycine" EXACT [KEGG COMPOUND:]
synonym: "Sarcosine" EXACT [KEGG COMPOUND:]
synonym: "SARCOSINE" EXACT [MSDchem:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSYKKLYZXJSNPZ-JSWHHWTPCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1699442 "Beilstein Registry Number"
xref: MSDchem:SAR "MSDchem"
xref: ChemIDplus:107-97-1 "CAS Registry Number"
xref: Gmelin:2018 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00213 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-97-1 "CAS Registry Number"
xref: MSDchem:SAR_LFOH "MSDchem"
xref: NIST Chemistry WebBook:107-97-1 "CAS Registry Number"
xref: UM-BBD:c0135 "UM-BBD compID"
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:42792
alt_id: CHEBI:19106
def: "A thioglycine that has formula C2H5NOS." []
synonym: "THIOGLYCIN" EXACT [MSDchem:]
synonym: "aminothioacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "aminoethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5NOS" RELATED FORMULA [ChEBI:]
synonym: "NCC(S)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NOS/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYFJIBWZIQDUSZ-JSWHHWTPCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:396676 "Gmelin Registry Number"
xref: Beilstein:2070472 "Beilstein Registry Number"
xref: MSDchem:GL3 "MSDchem"
xref: NIST Chemistry WebBook:758-10-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16555
is_a: CHEBI:26965

[Term]
id: CHEBI:41139
name: N,N,N-trimethylglycinium
alt_id: CHEBI:260056
alt_id: CHEBI:41134
alt_id: CHEBI:12531
def: "A glycine derivative that has formula C5H12NO2." []
synonym: "TRIMETHYL GLYCINE" EXACT [MSDchem:]
synonym: "carboxy-N,N,N-trimethylmethanaminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N,N-trimethylglycine" EXACT [UniProt:]
synonym: "C5H12NO2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1/fC5H12NO2/h7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWIUHFFTVRNATP-IWMDAFMOCG" EXACT InChIKey [ChEBI:]
xref: MSDchem:BET "MSDchem"
xref: Gmelin:324712 "Gmelin Registry Number"
xref: Beilstein:1758492 "Beilstein Registry Number"
is_a: CHEBI:24373
relationship: is_conjugate_acid_of CHEBI:17750

[Term]
id: CHEBI:27744
name: glyphosate
alt_id: CHEBI:258327
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDDAORKBJWWYJS-JYGMYEITCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:279222 "Gmelin Registry Number"
xref: ChemIDplus:1071-83-6 "CAS Registry Number"
xref: Beilstein:2045054 "Beilstein Registry Number"
xref: MSDchem:GPJ "MSDchem"
xref: ChEBI:c0134 "UM-BBD compID"
xref: KEGG COMPOUND:C01705 "KEGG COMPOUND"
xref: KEGG COMPOUND:1071-83-6 "CAS Registry Number"
is_a: CHEBI:44976
is_a: CHEBI:24373
relationship: has_role CHEBI:20569
relationship: has_role CHEBI:24527

[Term]
id: CHEBI:16919
name: creatine
alt_id: CHEBI:14028
alt_id: CHEBI:3909
alt_id: CHEBI:125249
alt_id: CHEBI:41678
alt_id: CHEBI:23404
def: "A glycine derivative that has formula C4H9N3O2." []
synonym: "(alpha-methylguanido)acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(N-methylcarbamimidamido)acetic acid" EXACT [ChEBI:]
synonym: "N-(aminoiminomethyl)-N-methylglycine" EXACT [NIST Chemistry WebBook:]
synonym: "N-[amino(imino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-amidinosarcosine" EXACT [ChemIDplus:]
synonym: "Creatin" EXACT [ChemIDplus:]
synonym: "Kreatin" EXACT [ChemIDplus:]
synonym: "N-methyl-N-guanylglycine" EXACT [ChemIDplus:]
synonym: "Creatine" EXACT [KEGG COMPOUND:]
synonym: "Methylglycocyamine" EXACT [KEGG COMPOUND:]
synonym: "alpha-Methylguanidino acetic acid" EXACT [KEGG COMPOUND:]
synonym: "N-[(E)-AMINO(IMINO)METHYL]-N-METHYLGLYCINE" EXACT [MSDchem:]
synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CC(O)=O)C(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/f/h5,8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVSVTCORWBXHQV-FVNFBLHMCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:907175 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:57-00-1 "CAS Registry Number"
xref: Gmelin:240513 "Gmelin Registry Number"
xref: KEGG COMPOUND:57-00-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00300 "KEGG COMPOUND"
xref: MSDchem:CRN "MSDchem"
xref: ChemIDplus:57-00-1 "CAS Registry Number"
is_a: CHEBI:24436
is_a: CHEBI:24373

[Term]
id: CHEBI:16737
name: creatinine
alt_id: CHEBI:23406
alt_id: CHEBI:14029
alt_id: CHEBI:3910
def: "A lactam that has formula C4H7N3O." []
synonym: "creatinina" EXACT [ChEBI:]
synonym: "2-imino-1-methylimidazolidin-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kreatinin" EXACT [ChEBI:]
synonym: "creatinine" EXACT [ChEBI:]
synonym: "1-methylglycocyamidine" EXACT [ChEBI:]
synonym: "creatinine" EXACT [UniProt:]
synonym: "1-Methylglycocyamidine" EXACT [KEGG COMPOUND:]
synonym: "Creatinine" EXACT [KEGG COMPOUND:]
synonym: "C4H7N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CC(=O)NC1=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDRJAANPRJIHGJ-JYEHRPOACX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:60-27-5 "CAS Registry Number"
xref: ChemIDplus:60-27-5 "CAS Registry Number"
xref: KEGG COMPOUND:60-27-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00791 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16919
is_a: CHEBI:24995
is_a: CHEBI:55370

[Term]
id: CHEBI:17287
name: N-phosphocreatine
alt_id: CHEBI:12526
alt_id: CHEBI:8145
alt_id: CHEBI:26053
alt_id: CHEBI:14813
def: "A phosphoamino acid that has formula C4H10N3O5P." []
synonym: "N-(N-phosphonoamido)sarcosine" EXACT [CBN:]
synonym: "N-[imino(phosphonoamino)methyl]-N-methylglycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "{[imino(phosphonoamino)methyl](methyl)amino}acetic acid" EXACT [ChEBI:]
synonym: "N(omega)-phosphonocreatine" EXACT [CBN:]
synonym: "Phosphocreatine" EXACT [KEGG COMPOUND:]
synonym: "N-Phosphocreatine" EXACT [KEGG COMPOUND:]
synonym: "Creatine phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-phosphocreatine" EXACT [ChEBI:]
synonym: "C4H10N3O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CC(O)=O)C(=N)NP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h5-6,8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRBBFCLWYRJSJZ-BHXMIFQBCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1797096 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02305 "KEGG COMPOUND"
xref: KEGG COMPOUND:67-07-2 "CAS Registry Number"
xref: ChemIDplus:67-07-2 "CAS Registry Number"
is_a: CHEBI:26051
relationship: has_functional_parent CHEBI:16919


[Term]
id: CHEBI:22050
name: S-glycyl-L-cysteine
synonym: "NCC(=O)SC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O3S/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,6-7H2,(H,9,10)/t3-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMPKHEXZYFWEEW-PJVXUWSXDG" EXACT 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:470689
name: 3-(\{3-[(2S)-2-amino-2-carboxyethyl]-5-methyl-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)thiophene-2-carboxylic acid
alt_id: CHEBI:46276
is_a: CHEBI:38337
is_a: CHEBI:24373
is_a: CHEBI:48436

[Term]
id: CHEBI:432795
name: 2-(\{3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl\}methyl)benzoic acid
alt_id: CHEBI:46142
is_a: CHEBI:24373
is_a: CHEBI:38337
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:41561
name: N-[(cytosin-1-yl)acetyl]-N-[2-(methylamino)ethyl]glycine
is_a: CHEBI:24373
relationship: has_functional_parent CHEBI:16040

[Term]
id: CHEBI:46063
name: N-[2-(methylamino)ethyl]-N-[(thymin-1-yl)acetyl]glycine
is_a: CHEBI:24373
relationship: has_functional_parent CHEBI:17821

[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:417887
name: D-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)glycine
alt_id: CHEBI:42007
is_a: CHEBI:46910
is_a: CHEBI:24373

[Term]
id: CHEBI:16228
name: 2,2-dialkylglycine
alt_id: CHEBI:19288
alt_id: CHEBI:11405
alt_id: CHEBI:859
synonym: "2,2-dialkylglycines" EXACT [ChEBI:]
synonym: "2,2-dialkylglycine" EXACT [UniProt:]
synonym: "2,2-Dialkylglycine" EXACT [KEGG COMPOUND:]
synonym: "C2H3NO2R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC([*])([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02623 "KEGG COMPOUND"
is_a: CHEBI:24373
relationship: is_tautomer_of CHEBI:57689

[Term]
id: CHEBI:46760
name: tricine
relationship: has_role CHEBI:39011
is_a: CHEBI:24373

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEQKRHFRPICQDD-QDQILVOLCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46760
relationship: is_tautomer_of CHEBI:39063

[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:21215
name: L-6'-bromotryptophan
synonym: "N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAORYCZPERQARS-GTNTULIADH" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "2-(3-carboxy-3-aminopropyl)-L-histidine" EXACT [ChEBI:]
synonym: "C10H16N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCc1ncc(C[C@H](N)C(O)=O)[nH]1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14-15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJCSNWWKPUXVRD-KKMFOPJRDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04441 "KEGG COMPOUND"
is_a: CHEBI:24599

[Term]
id: CHEBI:16475
name: 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine
alt_id: CHEBI:1281
alt_id: CHEBI:19430
alt_id: CHEBI:11492
def: "A histidine derivative that has formula C11H19N4O4." []
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 [KEGG COMPOUND:]
synonym: "2-[3-carboxy-3-(methylammonio)propyl]-L-histidine" EXACT [ChEBI:]
synonym: "C11H19N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H19N4O4/h13-14,16,18H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBMOTEQVMANKGX-CJQUFIJBDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04692 "KEGG COMPOUND"
is_a: CHEBI:24599

[Term]
id: CHEBI:15949
name: diphthamide
alt_id: CHEBI:23840
alt_id: CHEBI:14181
alt_id: CHEBI:4643
def: "A histidine derivative that has formula C13H24N5O3." []
synonym: "2-[(3R)-3-carbamoyl-3-(trimethylammonio)propyl]-L-histidine" EXACT [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" EXACT [ChemIDplus:]
synonym: "diphthamide" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H24N5O3/h16,20H,15H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOOBQHKMWYGHCE-IDFSYJPUDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75645-22-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01803 "KEGG COMPOUND"
is_a: CHEBI:24599

[Term]
id: CHEBI:18054
name: diphthine
alt_id: CHEBI:14182
alt_id: CHEBI:4644
alt_id: CHEBI:23841
def: "A histidine derivative that has formula C13H23N4O4." []
synonym: "2-[(3R)-3-carboxy-3-(trimethylammonio)propyl]-L-histidine" EXACT [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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H23N4O4/h15,18,20H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBQVLMCHMFGPMX-JQFKXTNHDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75645-23-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01573 "KEGG COMPOUND"

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" EXACT [KEGG COMPOUND:]
synonym: "(S)-alpha-Carboxy-N,N,N-trimethyl-1H-imidazole-4-ethanaminium hydroxide, inner salt" EXACT [ChemIDplus:]
synonym: "(2S)-3-(1H-imidazol-4-yl)-2-(trimethylammonio)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nalpha,Nalpha,Nalpha-Trimethyl-L-histidine" EXACT [KEGG COMPOUND:]
synonym: "C9H15N3O2" RELATED FORMULA [ChemIDplus:]
synonym: "C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPPYTCRVKHULJH-LTRJFZGQDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:534-30-5 "CAS Registry Number"
xref: ChemIDplus:534-30-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05575 "KEGG COMPOUND"
is_a: CHEBI:21911

[Term]
id: CHEBI:16029
name: N(alpha),N(alpha)-dimethyl-L-histidine
alt_id: CHEBI:7461
alt_id: CHEBI:12674
alt_id: CHEBI:21910
def: "A N(alpha)-methyl-L-histidine that has formula C8H13N3O2." []
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" EXACT [KEGG COMPOUND:]
synonym: "C8H13N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)[C@@H](Cc1c[nH]cn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMOBSLOLPCWZKQ-QKAPQLHPDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04259 "KEGG COMPOUND"
is_a: CHEBI:21911

[Term]
id: CHEBI:50601
name: N(alpha)-methyl-L-histidine
alt_id: CHEBI:7464
alt_id: CHEBI:50600
def: "A N(alpha)-methyl-L-histidine that has formula C7H11N3O2." []
synonym: "Nalpha-Methylhistidine" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-L-histidine" EXACT [KEGG COMPOUND:]
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: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](Cc1c[nH]cn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYZKJBZEIFWZSR-RXFMGVAGDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24886-03-1 "CAS Registry Number"
xref: Beilstein:84027 "Beilstein Registry Number"
xref: KEGG COMPOUND:24886-03-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03298 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "N(pros)-methyl-L-histidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid" EXACT [IUPAC:]
synonym: "N(pai)-Methyl-L-histidine" EXACT [KEGG COMPOUND:]
synonym: "1-Methylhistidine" EXACT [KEGG COMPOUND:]
synonym: "C7H11N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cncc1C[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDHILDINMRGULE-LBISWHJPDF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1568650 "Gmelin Registry Number"
xref: Beilstein:83651 "Beilstein Registry Number"
xref: ChemIDplus:368-16-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01152 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRMWTNUJHUMWMS-LBISWHJPDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:332-80-9 "CAS Registry Number"
xref: Gmelin:1320034 "Gmelin Registry Number"
xref: Beilstein:9727 "Beilstein Registry Number"
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" EXACT [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
synonym: "N[C@@H](Cc1ccc(O)c(c1)-n1cnc(C[C@H](N)C(O)=O)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H18N4O5/c16-10(14(21)22)3-8-1-2-13(20)12(4-8)19-6-9(18-7-19)5-11(17)15(23)24/h1-2,4,6-7,10-11,20H,3,5,16-17H2,(H,21,22)(H,23,24)/t10-,11-/m0/s1/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASJKPPFGPFQTPS-GYRQEMIGDF" EXACT InChIKey [ChEBI:]
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: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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11,13H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFBPWFODSIJGPL-HHFALHBVDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08286 "KEGG COMPOUND"
xref: KEGG COMPOUND:1616-99-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11-12H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUOGESRFPZDMMT-VJHLFLNGDL" EXACT 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
is_a: CHEBI:23505
is_a: CHEBI:26636

[Term]
id: CHEBI:27760
name: L-Selenocystathionine
alt_id: CHEBI:6297
alt_id: CHEBI:21384
is_a: CHEBI:26630

[Term]
id: CHEBI:17755
name: cystathionine
alt_id: CHEBI:451479
alt_id: CHEBI:4048
alt_id: CHEBI:14059
def: "A cystathionine that has formula C7H14N2O4S." []
synonym: "2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-Cystathionine" EXACT [ChemIDplus:]
synonym: "DL-Allocystathionine" EXACT [ChemIDplus:]
synonym: "S-(2-amino-2-carboxyethyl)homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cystathionine" EXACT [KEGG COMPOUND:]
synonym: "cystathionine" EXACT [UniProt:]
synonym: "C7H14N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCSCC(N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILRYLPWNYFXEMH-QIQUEDJNCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:535-34-2 "CAS Registry Number"
xref: KEGG COMPOUND:535-34-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00542 "KEGG COMPOUND"
is_a: CHEBI:23505

[Term]
id: CHEBI:17482
name: L-cystathionine
alt_id: CHEBI:13093
alt_id: CHEBI:21259
alt_id: CHEBI:6205
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" EXACT [ChemIDplus:]
synonym: "S-(beta-amino-beta-carboxyethyl)homocysteine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILRYLPWNYFXEMH-VNMDXTDFDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:56-88-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02291 "KEGG COMPOUND"
is_a: CHEBI:17755

[Term]
id: CHEBI:17588
name: L-homocysteine
alt_id: CHEBI:6245
alt_id: CHEBI:546790
alt_id: CHEBI:21329
alt_id: CHEBI:43117
alt_id: CHEBI:613102
alt_id: CHEBI:13122
def: "A homocysteine that has formula C4H9NO2S." []
synonym: "(2S)-2-amino-4-sulfanylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Homocysteine" EXACT [KEGG COMPOUND:]
synonym: "L-2-Amino-4-mercaptobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "L-homocysteine" EXACT [ChEBI:]
synonym: "L-2-amino-4-mercaptobutyric acid" EXACT [ChEBI:]
synonym: "C4H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFFHZYDWPBMWHY-KIBXGKIZDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00155 "KEGG COMPOUND"
xref: KEGG COMPOUND:6027-13-0 "CAS Registry Number"
is_a: CHEBI:24610

[Term]
id: CHEBI:16680
name: S-adenosyl-L-homocysteine
alt_id: CHEBI:12761
alt_id: CHEBI:12759
alt_id: CHEBI:22034
alt_id: CHEBI:150800
alt_id: CHEBI:12741
alt_id: CHEBI:8945
alt_id: CHEBI:45495
def: "A homocysteine that has formula C14H20N6O5S." []
synonym: "S-(5'-adenosyl)-L-homocysteine" EXACT [ChEBI:]
synonym: "S-(5'-deoxyadenosin-5'-yl)-L-homocysteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "AdoHcy" EXACT [ChEBI:]
synonym: "S-[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl]-L-homocysteine" EXACT [IUPAC:]
synonym: "S-Adenosyl-L-homocysteine" EXACT [KEGG COMPOUND:]
synonym: "S-Adenosylhomocysteine" EXACT [KEGG COMPOUND:]
synonym: "S-ADENOSYL-L-HOMOCYSTEINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJUKTBDSGOFHSH-MMWARJLEDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:99188 "Beilstein Registry Number"
xref: ChemIDplus:979-92-0 "CAS Registry Number"
xref: Gmelin:692100 "Gmelin Registry Number"
xref: KEGG COMPOUND:979-92-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00021 "KEGG COMPOUND"
xref: MSDchem:SAH "MSDchem"
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNPWVMVYUSNFAW-CYQQTGIADI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1185800 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03431 "KEGG COMPOUND"
is_a: CHEBI:24610

[Term]
id: CHEBI:17575
name: S-(5-deoxy-D-ribos-5-yl)-L-homocysteine
alt_id: CHEBI:22071
alt_id: CHEBI:8968
alt_id: CHEBI:12750
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" EXACT [KEGG COMPOUND:]
synonym: "S-(5-deoxy-D-ribos-5-yl)-L-homocysteine" EXACT [UniProt:]
synonym: "C9H17NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQFWYNFDWRYSRA-KXVHJYPZDG" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:47013
is_a: CHEBI:24610

[Term]
id: CHEBI:26636
name: selenohomocysteine
is_a: CHEBI:24610
is_a: CHEBI:26629

[Term]
id: CHEBI:24612
name: homocystines
is_a: CHEBI:25359

[Term]
id: CHEBI:17485
name: homocystine
alt_id: CHEBI:5752
alt_id: CHEBI:14409
alt_id: CHEBI:451289
alt_id: CHEBI:24611
def: "A homocystine that has formula C8H16N2O4S2." []
synonym: "4,4'-disulfanediylbis(2-aminobutanoic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Dithiobis(2-aminobutyric acid)" EXACT [KEGG COMPOUND:]
synonym: "Homocystine" EXACT [KEGG COMPOUND:]
synonym: "4,4'-dithiobis(2-aminobutyric acid)" EXACT [ChEBI:]
synonym: "C8H16N2O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCSSCCC(N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTVZLYBCZNMWCF-KZZMUEETCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:462-10-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01817 "KEGG COMPOUND"
is_a: CHEBI:24612

[Term]
id: CHEBI:27461
name: Selenohomocystine
alt_id: CHEBI:9097
alt_id: CHEBI:26637
is_a: CHEBI:24612
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:21965
alt_id: CHEBI:12717
def: "A O-phosphorylhomoserine that has formula C4H10NO6P." []
synonym: "Homoserine phosphate" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-4-(phosphonooxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Phosphohomoserine" EXACT [ChemIDplus:]
synonym: "L-Homoserine, dihydrogen phosphate (ester)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXDNYOANAXWZHG-FGTACZGFDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4210-66-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01102 "KEGG COMPOUND"
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:7704
alt_id: CHEBI:21975
alt_id: CHEBI:12699
def: "A O-succinylhomoserine that has formula C8H13NO6." []
synonym: "(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Succinyl-L-homoserine" EXACT [KEGG COMPOUND:]
synonym: "O-succinyl-L-homoserine" EXACT [ChEBI:]
synonym: "C8H13NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNISQJGXJIDKDJ-KJNRXHOZDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01118 "KEGG COMPOUND"
xref: KEGG COMPOUND:1492-23-5 "CAS Registry Number"
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 that has formula C4H9NO4." []
synonym: "4-hydroxy-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-amino-3,4-dihydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxythreonine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBNUARFQOCGDRK-MHATVNLVDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21768-45-6 "CAS Registry Number"
xref: Beilstein:1722829 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06056 "KEGG COMPOUND"
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:12132
alt_id: CHEBI:20576
alt_id: CHEBI:43764
alt_id: CHEBI:585933
def: "A hydroxy-L-lysine that has formula C6H14N2O3." []
synonym: "erythro-5-Hydroxy-L-lysine" EXACT [ChemIDplus:]
synonym: "L-normal-5-hydroxylysine" EXACT [ChEBI:]
synonym: "(2S,5R)-2,6-diamino-5-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5R)-5-hydroxylysine" EXACT [ChEBI:]
synonym: "alpha,epsilon-diamino-delta-hydroxycaproic acid" EXACT [ChEBI:]
synonym: "5-HYDROXYLYSINE" EXACT [MSDchem:]
synonym: "C6H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H](O)CC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSMODUONRAFBET-WWAHYGGVDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16741 "KEGG COMPOUND"
xref: ChemIDplus:1190-94-9 "CAS Registry Number"
xref: MSDchem:LYZ "MSDchem"
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: "A hydroxy-L-lysine that has formula C6H14N2O3." []
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" EXACT [KEGG COMPOUND:]
synonym: "C6H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZQOIMPLZAYIKU-RJFJIGAVDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1706600 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01028 "KEGG COMPOUND"
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
alt_id: CHEBI:366178
def: "A hydroxyphenylalanine that has formula C9H11NO4." []
synonym: "beta-(3,4-dihydroxyphenyl)-DL-alpha-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-3-(3,4-dihydroxyphenyl)alanine" EXACT [ChemIDplus:]
synonym: "(R,S)-dopa" EXACT [ChemIDplus:]
synonym: "DL-dioxyphenylalanine" EXACT [ChemIDplus:]
synonym: "dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxytyrosine" EXACT [IUPAC:]
synonym: "2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-3,4-dopa" EXACT [ChemIDplus:]
synonym: "dl-beta-(3,4-dihydroxyphenyl)-alpha-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-dopa" EXACT [ChemIDplus:]
synonym: "3',4'-dihydroxyphenylalanine" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxy-DL-tyrosine" EXACT [ChemIDplus:]
synonym: "DL-beta-(3,4-dihydroxyphenyl)alanine" EXACT [NIST Chemistry WebBook:]
synonym: "DL-dihydroxyphenylalanine" EXACT [ChemIDplus:]
synonym: "C9H11NO4" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1ccc(O)c(O)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTDRDQBEARUVNC-NDKGDYFDCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:63-84-3 "CAS Registry Number"
xref: Beilstein:1462084 "Beilstein Registry Number"
xref: ChemIDplus:63-84-3 "CAS Registry Number"
xref: Gmelin:51382 "Gmelin Registry Number"
is_a: CHEBI:24734

[Term]
id: CHEBI:15765
name: L-dopa
alt_id: CHEBI:212655
alt_id: CHEBI:11693
alt_id: CHEBI:49933
alt_id: CHEBI:19825
alt_id: CHEBI:13098
alt_id: CHEBI:41871
alt_id: CHEBI:1377
def: "A dopa that has formula C9H11NO4." []
synonym: "levodopa" EXACT INN [KEGG DRUG:]
synonym: "beta-(3,4-dihydroxyphenyl)alanine" EXACT [NIST Chemistry WebBook:]
synonym: "(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-dopa" EXACT [ChemIDplus:]
synonym: "(-)-3-(3,4-dihydroxyphenyl)-L-alanine" EXACT [ChemIDplus:]
synonym: "levodopum" EXACT INN [ChemIDplus:]
synonym: "L-dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dopar" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "L-DOPA" EXACT [NIST Chemistry WebBook:]
synonym: "beta-(3,4-dihydroxyphenyl)-L-alanine" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-DIHYDROXYPHENYLALANINE" EXACT [MSDchem:]
synonym: "L-Dopa" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxy-L-phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "L-beta-(3,4-Dihydroxyphenyl)alanine" EXACT [KEGG COMPOUND:]
synonym: "Dihydroxy-L-phenylalanine" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTDRDQBEARUVNC-UDXUTFKQDG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01235 "DrugBank"
xref: Gmelin:365846 "Gmelin Registry Number"
xref: COMe:MOL000169 "COMe"
xref: ChemIDplus:59-92-7 "CAS Registry Number"
xref: Beilstein:6060047 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:59-92-7 "CAS Registry Number"
xref: Beilstein:2215169 "Beilstein Registry Number"
xref: KEGG DRUG:D00059 "KEGG DRUG"
xref: MSDchem:DAH_LFOH "MSDchem"
xref: KEGG COMPOUND:59-92-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00355 "KEGG COMPOUND"
is_a: CHEBI:49168
relationship: is_enantiomer_of CHEBI:49169
relationship: has_role CHEBI:50266

[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" EXACT [ChemIDplus:]
synonym: "2-fluoro-5-hydroxy-L-tyrosine" EXACT [ChemIDplus:]
synonym: "2-fluoro-5-hydroxytyrosine" EXACT [ChemIDplus:]
synonym: "6-fluoro-3,4-dihydroxy-L-phenylalanine" EXACT [ChEBI:]
synonym: "3,4-dihydroxy-6-fluorophenylalanine" EXACT [ChemIDplus:]
synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(O)c(O)cc1F)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAXWQORCRCBOCU-YANXRSLADX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75290-51-6 "CAS Registry Number"
xref: Beilstein:4693040 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15765
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" EXACT [ChemIDplus:]
synonym: "fluorodopa ((18)F)" EXACT [ChemIDplus:]
synonym: "6-((18)F)fluoro-L-DOPA" EXACT [ChemIDplus:]
synonym: "2-((18)F)fluoro-5-hydroxy-L-tyrosine" EXACT [ChEBI:]
synonym: "6-((18)F)fluoro-L-dopa" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-6-((18)F)fluoro-DOPA" EXACT [ChemIDplus:]
synonym: "3-(2-fluoro-(18)F-4,5-dihydroxyphenyl)-L-alanine" EXACT [ChemIDplus:]
synonym: "fluorodopa F18" EXACT INN [ChemIDplus:]
synonym: "((18)F)FDOPA" EXACT [ChemIDplus:]
synonym: "fluorine-18-fluoro-L-DOPA" EXACT [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" EXACT [ChEBI:]
synonym: "C9H10FNO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](Cc1cc(O)c(O)cc1[18F])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAXWQORCRCBOCU-XAYRCMJFHN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:92812-82-3 "CAS Registry Number"
xref: Beilstein:7254224 "Beilstein Registry Number"
is_a: CHEBI:49163
is_a: CHEBI:49127

[Term]
id: CHEBI:49169
name: D-dopa
alt_id: CHEBI:453821
def: "A dopa that has formula C9H11NO4." []
synonym: "3-hydroxy-D-tyrosine" EXACT [ChemIDplus:]
synonym: "(+)-3-(3,4-dihydroxyphenyl)alanine" EXACT [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" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxy-D-phenylalanine" EXACT [ChemIDplus:]
synonym: "D-3,4-dihydroxyphenylalanine" EXACT [ChemIDplus:]
synonym: "(+)-3,4-dihydroxyphenylalanine" EXACT [ChemIDplus:]
synonym: "dopa D-form" EXACT [ChemIDplus:]
synonym: "C9H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](Cc1ccc(O)c(O)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTDRDQBEARUVNC-WIFQDDLRDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2417637 "Beilstein Registry Number"
xref: ChemIDplus:5796-17-8 "CAS Registry Number"
xref: Gmelin:1862048 "Gmelin Registry Number"
is_a: CHEBI:49168
relationship: is_enantiomer_of CHEBI:15765

[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:27055
alt_id: CHEBI:12868
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: "trans-L-3-hydroxyproline" EXACT [UniProt:]
synonym: "(2S,3S)-3-hydroxypyrrolidine-2-carboxylic acid" EXACT [ChEBI:]
synonym: "3-trans-hydroxy-L-proline" EXACT [ChEBI:]
synonym: "trans-3-hydroxy-L-proline" EXACT [ChEBI:]
synonym: "L-threo-3-hydroxyproline" EXACT [ChEBI:]
synonym: "trans-L-3-Hydroxyproline" EXACT [KEGG COMPOUND:]
synonym: "trans-L-3-hydroxyproline" EXACT [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CCN[C@@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJBUEDPLEOHJGE-HMRSIXOEDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05147 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CCN[C@@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJBUEDPLEOHJGE-FJFIVYRMDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:471958 "Beilstein Registry Number"
is_a: CHEBI:20056

[Term]
id: CHEBI:20392
name: 4-hydroxyproline
is_a: CHEBI:24741

[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: "cis-4-hydroxy-D-proline" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-GCOGGRLPDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2584-71-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03440 "KEGG COMPOUND"
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:27060
alt_id: CHEBI:383753
alt_id: CHEBI:12864
alt_id: CHEBI:10714
def: "A 4-hydroxyproline that has formula C5H9NO3." []
synonym: "Hydroxyproline" EXACT [ChemIDplus:]
synonym: "Hypro" EXACT [ChemIDplus:]
synonym: "trans-4-hydroxy-L-proline" EXACT [UniProt:]
synonym: "(4R)-4-hydroxy-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-4-Hydroxyproline" EXACT [ChemIDplus:]
synonym: "Oxaceprol" EXACT [ChemIDplus:]
synonym: "trans-4-hydroxy-L-proline" EXACT [ChEBI:]
synonym: "(2S,4R)-4-hydroxy-2-pyrrolidinecarboxylic acid" EXACT [ChEBI:]
synonym: "L-threo-4-hydroxyproline" EXACT [ChEBI:]
synonym: "trans-4-Hydroxy-L-proline" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CN[C@@H](C1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-FJFIVYRMDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01157 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-35-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "N,N-dihydroxy-L-tyrosine" EXACT [UniProt:]
synonym: "(2S)-2-(dihydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" EXACT [IUPAC:]
synonym: "C9H11NO5" RELATED FORMULA [ChEBI:]
synonym: "ON(O)[C@@H](Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPHSFUGCBGILSS-QAXLLPJCDS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKJQZUQEYSGYFZ-RILOQBQWDO" EXACT 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:7297
alt_id: CHEBI:12512
alt_id: CHEBI:21737
alt_id: CHEBI:12602
def: "A N-hydroxy amino acid that has formula C9H11NO4." []
synonym: "N-hydroxy-L-tyrosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Hydroxy-L-tyrosine" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-(hydroxyamino)-3-(4-hydroxyphenyl)propanoic acid" EXACT [IUPAC:]
synonym: "N-hydroxy-L-tyrosine" EXACT [UniProt:]
synonym: "C9H11NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ON[C@@H](Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNIUEVQJABPUIJ-QAXLLPJCDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64448-49-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03004 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-DSTFWSPSCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47823
relationship: is_tautomer_of CHEBI:47827

[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" EXACT [KEGG COMPOUND:]
synonym: "C6H14N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCCN\\C(N)=N/O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H,8H2/b10-6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-XVVXXLFCDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05933 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H,8H2/b10-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-YACKCJPZDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8689356 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQWRAVYMZULPNK-GTWRPBDECT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47823
relationship: is_tautomer_of CHEBI:47826

[Term]
id: CHEBI:28171
name: 5-hydroxytryptophan
alt_id: CHEBI:20595
alt_id: CHEBI:2081
alt_id: CHEBI:370951
def: "A hydroxy-amino acid that has formula C11H12N2O3." []
synonym: "5-hydroxytryptophan DL-form" EXACT [ChemIDplus:]
synonym: "DL-5-hydroxytryptophan" EXACT [ChemIDplus:]
synonym: "(+-)-5-hydroxytryptophan" EXACT [ChemIDplus:]
synonym: "5-hydroxytryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-5-HTP" EXACT [ChemIDplus:]
synonym: "2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-DL-tryptophan" EXACT [ChemIDplus:]
synonym: "5-Hydroxytryptophan" EXACT [KEGG COMPOUND:]
synonym: "5-HTP" EXACT [KEGG COMPOUND:]
synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDCYZAJDBXYCGN-YAQRNVERCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:114-03-4 "CAS Registry Number"
xref: Beilstein:88199 "Beilstein Registry Number"
xref: ChemIDplus:56-69-9 "CAS Registry Number"
xref: KEGG COMPOUND:56-69-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01017 "KEGG COMPOUND"
is_a: CHEBI:27164
is_a: CHEBI:24662
relationship: has_role CHEBI:25512

[Term]
id: CHEBI:17780
name: 5-hydroxy-L-tryptophan
alt_id: CHEBI:12133
alt_id: CHEBI:20577
alt_id: CHEBI:362631
alt_id: CHEBI:2064
def: "A 5-hydroxytryptophan that has formula C11H12N2O3." []
synonym: "Levothym" EXACT [ChemIDplus:]
synonym: "oxitriptan" EXACT [ChemIDplus:]
synonym: "5-hydroxytryptophan L-form" EXACT [ChemIDplus:]
synonym: "L-5-hydroxytryptophan" EXACT [ChemIDplus:]
synonym: "Cincofarm" EXACT [ChemIDplus:]
synonym: "Tript-OH" EXACT [ChemIDplus:]
synonym: "5-hydroxy-L-tryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-L-tryptophan" EXACT [UniProt:]
synonym: "5-hydroxy-L-tryptophan" EXACT [ChEBI:]
synonym: "5-Hydroxy-L-tryptophan" EXACT [KEGG COMPOUND:]
synonym: "C11H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDCYZAJDBXYCGN-GTNTULIADE" EXACT InChIKey [ChEBI:]
xref: Beilstein:88200 "Beilstein Registry Number"
xref: Gmelin:1862149 "Gmelin Registry Number"
xref: ChemIDplus:4350-09-8 "CAS Registry Number"
xref: KEGG COMPOUND:4350-09-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00643 "KEGG COMPOUND"
is_a: CHEBI:28171
is_a: CHEBI:47995
relationship: is_enantiomer_of CHEBI:43186

[Term]
id: CHEBI:43186
name: 5-hydroxy-D-tryptophan
def: "A 5-hydroxytryptophan that has formula C11H12N2O3." []
synonym: "D-5-hydroxytryptophan" EXACT [ChemIDplus:]
synonym: "5-hydroxytryptophan D-form" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDCYZAJDBXYCGN-FWAJJZRJDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:88201 "Beilstein Registry Number"
xref: MSDchem:HRP "MSDchem"
xref: ChemIDplus:4350-07-6 "CAS Registry Number"
is_a: CHEBI:28171
relationship: is_enantiomer_of CHEBI:17780

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10,12H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPCBKDJCJYBGTQ-SJYLAHPNCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47830

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGPSJZOEDVAXAB-YHMJCDSICP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01718 "KEGG COMPOUND"
xref: ChemIDplus:3039-10-9 "CAS Registry Number"
is_a: CHEBI:25359

[Term]
id: CHEBI:1547
name: 3-hydroxykynurenine
alt_id: CHEBI:594275
synonym: "3-(2-amino-3-hydroxybenzoyl)alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" EXACT [IUPAC:]
synonym: "3-(3-hydroxyanthraniloyl)alanine" EXACT [ChemIDplus:]
synonym: "3-Hydroxykynurenine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(=O)c1cccc(O)c1N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCKPUUFAIGNJHC-YAQRNVERCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:484-78-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02794 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28683

[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" EXACT [ChemIDplus:]
synonym: "L-3-hydroxykynurenine" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid" EXACT [IUPAC:]
synonym: "3-(2-amino-3-hydroxybenzoyl)-L-alanine" EXACT IUPAC_NAME [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCKPUUFAIGNJHC-ZTLDBZBODT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03227 "KEGG COMPOUND"
xref: ChemIDplus:606-14-4 "CAS Registry Number"
is_a: CHEBI:1547

[Term]
id: CHEBI:2076
name: 5-hydroxykynurenine
synonym: "2-amino-4-(2-amino-5-hydroxyphenyl)-4-oxobutanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTDQYOVYQQZAJL-YAQRNVERCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05651 "KEGG COMPOUND"
xref: ChemIDplus:720-00-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28683

[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" EXACT [IUPAC:]
synonym: "C10H12N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CC(=O)c1cc(O)ccc1N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTDQYOVYQQZAJL-JZZKEWQUDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:2076

[Term]
id: CHEBI:16946
name: L-kynurenine
alt_id: CHEBI:594274
alt_id: CHEBI:21346
alt_id: CHEBI:6258
alt_id: CHEBI:13129
def: "A kynurenine that has formula C10H12N2O3." []
synonym: "(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid" EXACT [IUPAC:]
synonym: "3-(2-aminobenzoyl)-L-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Kynurenine" EXACT [KEGG COMPOUND:]
synonym: "3-Anthraniloyl-L-alanine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC(=O)c1ccccc1N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGPSJZOEDVAXAB-YMLGBSBPDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:343-65-7 "CAS Registry Number"
xref: KEGG COMPOUND:343-65-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00328 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "alpha-amino-1-carboxy-4-hydroxy-2,5-cyclohexadiene-1-propanoic acid" EXACT [ChemIDplus:]
synonym: "C10H13NO5" RELATED FORMULA [ChEBI:]
synonym: "NC(CC1(C=CC(O)C=C1)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIEILDYWGANZNH-YENFCIRVCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53078-86-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1-[(2S)-2-amino-2-carboxyethyl]-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arogenate" EXACT [KEGG COMPOUND:]
synonym: "Pretyrosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIEILDYWGANZNH-LRFMCVBMDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4458841 "Beilstein Registry Number"
xref: KEGG COMPOUND:53078-86-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00826 "KEGG COMPOUND"
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:9099
alt_id: CHEBI:26639
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:9098
alt_id: CHEBI:26638
def: "A selenomethionine that has formula C5H11NO2Se." []
synonym: "Butanoic acid, 2-amino-4-(methylseleno)-" EXACT [NIST Chemistry WebBook:]
synonym: "2-amino-4-(methylseleno)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Selenomethionine" EXACT [KEGG COMPOUND:]
synonym: "C5H11NO2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Se]CCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJFAYQIBOAGBLC-QDQILVOLCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1464-42-2 "CAS Registry Number"
xref: KEGG COMPOUND:1464-42-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05335 "KEGG COMPOUND"
is_a: CHEBI:26640
is_a: CHEBI:26629

[Term]
id: CHEBI:30021
name: L-selenomethionine
alt_id: CHEBI:284737
def: "A selenomethionine that has formula C5H11NO2Se." []
synonym: "SELENOMETHIONINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJFAYQIBOAGBLC-XWEZEGGSDU" EXACT InChIKey [ChEBI:]
xref: MSDchem:MSE "MSDchem"
is_a: CHEBI:27585
relationship: is_enantiomer_of CHEBI:30022

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJFAYQIBOAGBLC-HWFVJUDGDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27585
relationship: is_enantiomer_of CHEBI:30021

[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:21757
alt_id: CHEBI:44001
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:167198
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1/fC6H14NO2S/h8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDBYJHTYSHBBAU-VAIJXRQFDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03172 "KEGG COMPOUND"
is_a: CHEBI:26830
is_a: CHEBI:25268

[Term]
id: CHEBI:16552
name: N-formyl-L-methionine
alt_id: CHEBI:21714
alt_id: CHEBI:7279
alt_id: CHEBI:5153
alt_id: CHEBI:12506
def: "A methionine derivative that has formula C6H11NO3S." []
synonym: "(2S)-2-(formylamino)-4-(methylthio)butanoic acid" EXACT [ChEBI:]
synonym: "N-formylmethionine" EXACT [ChemIDplus:]
synonym: "(2S)-2-formamido-4-(methylsulfanyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-formyl-L-methionine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Formyl-L-methionine" EXACT [KEGG COMPOUND:]
synonym: "Formyl-methionine" EXACT [KEGG COMPOUND:]
synonym: "N-formyl-L-methionine" EXACT [UniProt:]
synonym: "C6H11NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)N[C@@H](CCSC)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYUSHNKNPOHWEZ-VFDKKNNSDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725218 "Beilstein Registry Number"
xref: ChemIDplus:4289-98-9 "CAS Registry Number"
xref: KEGG COMPOUND:4289-98-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03145 "KEGG COMPOUND"

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:12760
alt_id: CHEBI:474292
alt_id: CHEBI:10786
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
def: "A sulfonium compound that has formula C15H23N6O5S." []
synonym: "AdoMet" EXACT [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" EXACT [JCBN:]
synonym: "SAM" EXACT [JCBN:]
synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl][(3S)-3-amino-3-carboxypropyl](methyl)sulfonium" EXACT [IUPAC:]
synonym: "SAMe" EXACT [ChemIDplus:]
synonym: "(3S)-5'-[(3-amino-3-carboxypropyl)methylsulfonio]-5'-deoxyadenosine, inner salt" EXACT [ChemIDplus:]
synonym: "S-adenosyl-L-methionine" EXACT [UniProt:]
synonym: "S-adenosyl-L-methionine" EXACT [ChEBI:]
synonym: "S-adenosylmethionine" EXACT [ChEBI:]
synonym: "S-Adenosyl-L-methionine" EXACT [KEGG COMPOUND:]
synonym: "Acylcarnitine" EXACT [KEGG COMPOUND:]
synonym: "S-Adenosylmethionine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H23N6O5S/h24H,17H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEFKEPWMEQBLKI-OFQRTSBPDZ" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000172 "COMe"
xref: Beilstein:3576439 "Beilstein Registry Number"
xref: ChemIDplus:29908-03-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00019 "KEGG COMPOUND"
xref: KEGG COMPOUND:29908-03-0 "CAS Registry Number"
is_a: CHEBI:25230
is_a: CHEBI:26830
is_a: CHEBI:22260
relationship: has_role CHEBI:23354

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H23N6O5S/h24H,17H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEFKEPWMEQBLKI-VXPBTMBJDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:9671724 "Beilstein Registry Number"
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H23N6O5S/h24H,17H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEFKEPWMEQBLKI-JPLSMZHQDD" EXACT InChIKey [ChEBI:]
xref: MSDchem:SAM "MSDchem"
xref: Beilstein:9671725 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-FZOZFQFYCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1982-67-8 "CAS Registry Number"
xref: Beilstein:1725509 "Beilstein Registry Number"
is_a: CHEBI:25230
is_a: CHEBI:38084

[Term]
id: CHEBI:28490
name: L-methionine sulfoximine
alt_id: CHEBI:339930
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=1/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/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-JEHJCJDWDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6175446 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03510 "KEGG COMPOUND"
xref: KEGG COMPOUND:15985-39-4 "CAS Registry Number"
xref: ChemIDplus:15985-39-4 "CAS Registry Number"
is_a: CHEBI:47833
relationship: has_role CHEBI:24319

[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" 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=1/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/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-NVXWTYNNDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4132528 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03829 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "C5H12N2O3S" RELATED FORMULA [ChEBI:]
synonym: "CS(=N)(=O)CC[C@H](N)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXTAYKAGBXMACB-AIXGRKOHDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4132527 "Beilstein Registry Number"
xref: ChemIDplus:21752-31-8 "CAS Registry Number"
is_a: CHEBI:28490

[Term]
id: CHEBI:49033
name: methionine S-oxide
alt_id: CHEBI:291177
def: "A S-oxide that has formula C5H11NO3S." []
synonym: "2-amino-4-(methylsulfinyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "methionine sulfoxide" EXACT [ChemIDplus:]
synonym: "C5H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)CCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-QDQILVOLCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:62697-73-8 "CAS Registry Number"
xref: Beilstein:2206690 "Beilstein Registry Number"
is_a: CHEBI:25230
is_a: CHEBI:22063

[Term]
id: CHEBI:17016
name: L-methionine S-oxide
alt_id: CHEBI:585978
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-RYJQWJQRDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723794 "Beilstein Registry Number"
xref: ChemIDplus:3226-65-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02989 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-QNYQGCBEDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15999 "KEGG COMPOUND"
xref: Beilstein:4129940 "Beilstein Registry Number"
is_a: CHEBI:17016
relationship: is_enantiomer_of CHEBI:49035
relationship: is_tautomer_of CHEBI:58772

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-XWOBSYNQDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6115068 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15998 "KEGG COMPOUND"
is_a: CHEBI:17016
relationship: is_enantiomer_of CHEBI:49036
relationship: is_tautomer_of CHEBI:58773

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-CYRJYWRRDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723793 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-KMRUALLLDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5730683 "Beilstein Registry Number"
is_a: CHEBI:49034
relationship: is_enantiomer_of CHEBI:49031

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-QTKPNLDMDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5730682 "Beilstein Registry Number"
is_a: CHEBI:49034
relationship: is_enantiomer_of CHEBI:49032

[Term]
id: CHEBI:25269
name: methyl-amino acid
is_a: CHEBI:25359

[Term]
id: CHEBI:17799
name: 2-methylserine
alt_id: CHEBI:19714
alt_id: CHEBI:11630
alt_id: CHEBI:1216
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 [KEGG COMPOUND:]
synonym: "CC(N)(CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDUUKBXTEOFITR-QDQILVOLCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02115 "KEGG COMPOUND"
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:6166
alt_id: CHEBI:667080
alt_id: CHEBI:13058
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" EXACT [ChemIDplus:]
synonym: "L-2-Methyltryptophan" EXACT [KEGG COMPOUND:]
synonym: "L-Abrine" EXACT [KEGG COMPOUND:]
synonym: "Abrine" EXACT [KEGG COMPOUND:]
synonym: "L-2-methyltryptophan" EXACT [UniProt:]
synonym: "C12H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZCIKBSVHDNIDH-CEIQYGLCDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:526-31-8 "CAS Registry Number"
xref: KEGG COMPOUND:526-31-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02983 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:57283
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
synonym: "CN[C@@H](CCCCN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLYPWXRMOFUVGH-GRKKCKJYDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:21752

[Term]
id: CHEBI:17311
name: N(6),N(6),N(6)-trimethyl-L-lysine
alt_id: CHEBI:21853
alt_id: CHEBI:7402
alt_id: CHEBI:12672
alt_id: CHEBI:43974
def: "A N(2)-methyl-L-lysine that has formula C9H21N2O2." []
synonym: "(S)-2-amino-6-(trimethylammonio)hexanoic acid" EXACT [ChEBI:]
synonym: "trimethyllysine" EXACT [ChemIDplus:]
synonym: "N(epsilon)-trimethyllysine" EXACT [ChemIDplus:]
synonym: "N(6),N(6),N(6)-trimethyl-L-lysin-N(6)-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-N-trimethyl-L-lysine" EXACT [ChemIDplus:]
synonym: "epsilon-trimethyl-L-lysine" EXACT [ChemIDplus:]
synonym: "epsilon-trimethyllysine" EXACT [ChemIDplus:]
synonym: "(S)-5-amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium" EXACT [ChemIDplus:]
synonym: "N6,N6,N6-Trimethyl-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "N-TRIMETHYLLYSINE" EXACT [MSDchem:]
synonym: "C9H21N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H21N2O2/h12H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXNRLFUSFKVQSK-BYHWLUTBDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4133409 "Beilstein Registry Number"
xref: ChemIDplus:19253-88-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03793 "KEGG COMPOUND"
xref: MSDchem:M3L "MSDchem"
is_a: CHEBI:21756

[Term]
id: CHEBI:15786
name: 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine
alt_id: CHEBI:11820
alt_id: CHEBI:20057
alt_id: CHEBI:1532
def: "A N(6),N(6),N(6)-trimethyl-L-lysine that has formula C9H21N2O3." []
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" EXACT [KEGG COMPOUND:]
synonym: "C9H21N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+](C)(C)CCCC(O)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H21N2O3/h13H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRJHLGYVUCPZNH-RPAFCRGVDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01259 "KEGG COMPOUND"
is_a: CHEBI:17311

[Term]
id: CHEBI:43997
name: N6,N6-dimethyl-L-lysine
alt_id: CHEBI:43992
alt_id: CHEBI:21855
is_a: CHEBI:21756

[Term]
id: CHEBI:21758
name: N-methyl-L-phenylalanine
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" EXACT [KEGG COMPOUND:]
synonym: "L-Arginosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Argininosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Argininosuccinate" EXACT [KEGG COMPOUND:]
synonym: "N(omega)-(L-Arginino)succinate" EXACT [KEGG COMPOUND:]
synonym: "N(omega)-(L-arginino)succinate" EXACT [ChEBI:]
synonym: "N-(L-arginino) succinate" EXACT [ChEBI:]
synonym: "L-argininosuccinate" EXACT [ChEBI:]
synonym: "L-argininosuccinic acid" EXACT [ChEBI:]
synonym: "L-arginosuccinic acid" EXACT [ChEBI:]
synonym: "2-(N(omega)-L-arginino)succinic acid" EXACT [UniProt:]
synonym: "C10H18N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCNC(=N)NC(CC(O)=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-15,17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDZOASGQNOPSCU-XICLWQDVDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03406 "KEGG COMPOUND"
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:7224
alt_id: CHEBI:12474
alt_id: CHEBI:21631
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" EXACT [ChEBI:]
synonym: "N(6)-acyl-L-lysine" EXACT [UniProt:]
synonym: "N6-Acyl-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C7H13N2O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02444 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:57691
is_a: CHEBI:25095
is_a: CHEBI:21644

[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:21830
alt_id: CHEBI:12640
alt_id: CHEBI:7384
alt_id: CHEBI:21223
alt_id: CHEBI:21829
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" EXACT [ChemIDplus:]
synonym: "beta-N-Oxalylamino-L-alanine" EXACT [ChemIDplus:]
synonym: "(2-Amino-2-carboxyethyl)-L-oxamic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-N-Oxalyl-L-2,3-diaminopropanoic acid" EXACT [ChemIDplus:]
synonym: "beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid" EXACT [ChemIDplus:]
synonym: "N3-Oxalyl-L-2,3-diaminopropanoate" EXACT [KEGG COMPOUND:]
synonym: "L-alpha-Amino-beta-oxalylaminopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CNC(=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEEQFPMRODQIKX-VHYKTHJUDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5302-45-4 "CAS Registry Number"
xref: KEGG COMPOUND:5302-45-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04209 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:52648


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,28,30H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXCQKAQOLIIWJO-MWKZFOKKDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03709 "KEGG COMPOUND"
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "N-Carbamoyl-L-amino acid" EXACT [KEGG COMPOUND:]
synonym: "N-carbamoyl-L-2-amino acid (a 2-ureido carboxylate)" EXACT [UniProt:]
synonym: "C3H5N2O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)NC([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C11529 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "N-formyl-amino acids" EXACT [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

[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" EXACT [KEGG COMPOUND:]
synonym: "L-Ornithuric acid" EXACT [KEGG COMPOUND:]
synonym: "C19H20N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@H](CCCNC(=O)c1ccccc1)NC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-21,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTRBNFOLBJWRAO-MSISPRBTDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03712 "KEGG COMPOUND"
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: "A N2-acyl-L-ornithine that has formula C7H14N2O3." []
synonym: "N(2)-acetyl-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-acetamido-5-aminopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylornithine" EXACT [KEGG COMPOUND:]
synonym: "N2-Acetyl-L-ornithine" EXACT [KEGG COMPOUND:]
synonym: "C7H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCCN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRLGPAXAGHMNOL-RXFMGVAGDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725555 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00437 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C9H16N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWXQFHJBQHTHMK-BLHYSENYDX" EXACT InChIKey [ChEBI:]
xref: MSDchem:SUO "MSDchem"
xref: KEGG COMPOUND:C03415 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "N(5)-acyl-L-ornithine" EXACT [UniProt:]
synonym: "N[C@@H](CCCNC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02858 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "N~5~-acetyl-L-ornithine" EXACT [MSDchem:]
synonym: "C7H14N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRXKAYJJGAAOBP-RXFMGVAGDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724718 "Beilstein Registry Number"
xref: MSDchem:ORQ "MSDchem"
xref: ChemIDplus:2185-16-2 "CAS Registry Number"
is_a: CHEBI:17339

[Term]
id: CHEBI:16770
name: N(5)-(L-1-carboxyethyl)-L-ornithine
alt_id: CHEBI:7392
alt_id: CHEBI:12654
alt_id: CHEBI:21841
def: "A N(5)-acyl-L-ornithine that has formula C8H16N2O4." []
synonym: "N(5)-[(1S)-1-carboxyethyl]-L-ornithine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N5-(L-1-Carboxyethyl)-L-ornithine" EXACT [KEGG COMPOUND:]
synonym: "C8H16N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](NCCC[C@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEGCDQUOHKYOQM-GMTRQDBNDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04210 "KEGG COMPOUND"
is_a: CHEBI:17339

[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:8018
alt_id: CHEBI:25927
alt_id: CHEBI:14770
is_a: CHEBI:25929

[Term]
id: CHEBI:15701
name: peptidylproline (omega=180)
alt_id: CHEBI:14771
alt_id: CHEBI:8019
alt_id: CHEBI:25928
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "L-3-(2,5-Cyclohexadienyl)alanine" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-3-(cyclohexa-1,4-dien-1-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Dihydrophenylalanine" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CC1=CCC=CC1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSZMHEMPLAVBQZ-KMJKUPBBDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:29821-30-5 "CAS Registry Number"
xref: KEGG COMPOUND:16055-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08273 "KEGG COMPOUND"
xref: KEGG COMPOUND:29821-30-5 "CAS Registry Number"
xref: KEGG COMPOUND:16055-12-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(R)-N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)phenylalanine" EXACT [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" EXACT [ChemIDplus:]
synonym: "C20H18ClNO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1Cc2c(Cl)cc(cc2C(=O)O1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C20H18ClNO5/c1-11-7-14-15(20(26)27-11)9-13(10-16(14)21)18(23)22-17(19(24)25)8-12-5-3-2-4-6-12/h2-6,9-11,17H,7-8H2,1H3,(H,22,23)(H,24,25)/t11-,17+/m1/s1/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXHXNWAJMDYKPB-CEHVPASVDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09955 "KEGG COMPOUND"
xref: Beilstein:1301486 "Beilstein Registry Number"
xref: ChemIDplus:303-47-9 "CAS Registry Number"
xref: KEGG COMPOUND:303-47-9 "CAS Registry Number"
is_a: CHEBI:25985
relationship: has_role CHEBI:38215
relationship: has_role CHEBI:35554

[Term]
id: CHEBI:25816
name: p-N,N-bis(2-chloroethyl)amino-L-phenylalanine
relationship: has_role CHEBI:25435
is_a: CHEBI:36683
is_a: CHEBI:25985

[Term]
id: CHEBI:28876
name: p-N,N-bis(2-chloroethyl)amino-DL-phenylalanine
alt_id: CHEBI:6742
alt_id: CHEBI:25815
is_a: CHEBI:25985
is_a: CHEBI:36683
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:25814
name: p-N,N-bis(2-chloroethyl)amino-D-phenylalanine
relationship: has_role CHEBI:25435
is_a: CHEBI:36683
is_a: CHEBI:25985

[Term]
id: CHEBI:130354
name: N-\{[5-(1-benzofuran-2-yl)thiophen-2-yl]methyl\}-N-[(2,4-dichlorophenyl)carbonyl]-L-phenylalanine
alt_id: CHEBI:47056
is_a: CHEBI:25985
is_a: CHEBI:38830
is_a: CHEBI:26961

[Term]
id: CHEBI:287372
name: N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-N(2)-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
alt_id: CHEBI:41143
is_a: CHEBI:38269
is_a: CHEBI:25985
is_a: CHEBI:38314

[Term]
id: CHEBI:26051
name: phosphoamino acid
synonym: "phosphoamino acids" EXACT [ChEBI:]
is_a: CHEBI:25359

[Term]
id: CHEBI:21968
name: O-phosphoamino acid
synonym: "O-phosphoamino acids" EXACT [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:31757
def: "A threonine derivative phosphorylated at the side-chain hydroxy function." []
synonym: "Phosphothreonine" EXACT [ChemIDplus:]
synonym: "Threoninium dihydrogen phosphate" EXACT [ChemIDplus:]
synonym: "O-phospho-L-threonine" EXACT [ChEBI:]
synonym: "threonine phosphate ester" EXACT [ChEBI:]
synonym: "(2S,3R)-2-amino-3-hydroxybutanoic acid 3-phosphate" EXACT [ChEBI:]
synonym: "O3-phosphothreonine" EXACT [ChEBI:]
synonym: "O-phosphono-L-threonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Threonine O-3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-Threonine phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H10NO6P" RELATED FORMULA [ChEBI:]
synonym: "C4H10NO6P" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@@H](OP(O)(O)=O)[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USRGIUJOYOXOQJ-RUFMBQDXDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727078 "Beilstein Registry Number"
xref: ChemIDplus:1114-81-4 "CAS Registry Number"
xref: KEGG COMPOUND:C12147 "KEGG COMPOUND"
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:13299
alt_id: CHEBI:45485
alt_id: CHEBI:14012
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" EXACT [MSDchem:]
synonym: "Coenzyme M-HTP heterodisulfide" EXACT [KEGG COMPOUND:]
synonym: "CoM-S-S-CoB" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme M 7-mercaptoheptanoylthreonine-phosphate heterodisulfide" EXACT [KEGG COMPOUND:]
synonym: "N-{7-[(2-Sulfoethyl)dithio]heptanoyl}-3-O-phospho-L-threonine" EXACT [KEGG COMPOUND:]
synonym: "C13H24NO10PS3" RELATED FORMULA [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,16,18-19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBGQLHXSMIBYLN-BUPKSBLZDM" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000133 "COMe"
xref: MSDchem:SHT "MSDchem"
xref: KEGG COMPOUND:C04832 "KEGG COMPOUND"
is_a: CHEBI:35489
relationship: has_functional_parent CHEBI:37525
relationship: is_conjugate_acid_of CHEBI:58411
is_a: CHEBI:23356

[Term]
id: CHEBI:37712
name: O-phosphoserine
alt_id: CHEBI:402337
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" EXACT [IUPAC:]
synonym: "DL-serine dihydrogen phosphate" EXACT [ChemIDplus:]
synonym: "phosphoserine" EXACT [ChemIDplus:]
synonym: "DL-serine, dihydrogen phosphate (ester)" EXACT [ChemIDplus:]
synonym: "C3H8NO6P" RELATED FORMULA [ChEBI:]
synonym: "NC(COP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-JYGMYEITCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17885-08-4 "CAS Registry Number"
xref: Beilstein:1726828 "Beilstein Registry Number"
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
alt_id: CHEBI:144406
def: "A O-phosphoserine that has formula C3H8NO6P." []
synonym: "O-phosphono-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-phosphoserine" RELATED [ChemIDplus:]
synonym: "(2S)-2-amino-3-(phosphonooxy)propanoic acid" EXACT [IUPAC:]
synonym: "dexfosfoserine" EXACT INN [ChemIDplus:]
synonym: "(+)-L-serine dihydrogen phosphate (ester)" EXACT [ChemIDplus:]
synonym: "L-O-Phosphoserine" EXACT [KEGG COMPOUND:]
synonym: "O-Phospho-L-serine" EXACT [KEGG COMPOUND:]
synonym: "3-Phosphoserine" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-amino-3-hydroxypropanoic acid 3-phosphate" EXACT [ChEBI:]
synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-BELXJFMLDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726826 "Beilstein Registry Number"
xref: Gmelin:675662 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01005 "KEGG COMPOUND"
xref: KEGG COMPOUND:407-41-0 "CAS Registry Number"
xref: ChemIDplus:407-41-0 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:37713

is_a: CHEBI:37712

[Term]
id: CHEBI:37713
name: O-phospho-D-serine
alt_id: CHEBI:21964
alt_id: CHEBI:4218
def: "The D-enantiomer of O-phosphoserine." []
synonym: "O-phosphono-D-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-amino-3-(phosphonooxy)propanoic acid" EXACT [IUPAC:]
synonym: "D-O-Phosphoserine" EXACT [KEGG COMPOUND:]
synonym: "C3H8NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](COP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZQFBWGGLXLEPQ-SFISFHFCDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726827 "Beilstein Registry Number"
xref: Gmelin:1876423 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02532 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15811
relationship: is_conjugate_acid_of CHEBI:58680
is_a: CHEBI:37712

[Term]
id: CHEBI:25072
name: lombricine
relationship: has_role CHEBI:25212
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" EXACT [KEGG COMPOUND:]
synonym: "L-Lombricine" EXACT [KEGG COMPOUND:]
synonym: "L-Serine, 2-((aminoiminomethyl)amino)ethyl hydrogen phosphate (ester)" EXACT [ChemIDplus:]
synonym: "O(3)-([2-guanidinoethoxy]phosphono)-L-serine" EXACT [IUBMB:]
synonym: "C6H15N4O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(=O)OCCNC(N)=N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10-11,13H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSDBGCKBBJVPNC-GFSQKVHDDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18416-85-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14177 "KEGG COMPOUND"
xref: KEGG COMPOUND:18416-85-8 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:32969
is_a: CHEBI:25072

[Term]
id: CHEBI:18039
name: N-phospho-L-lombricine
alt_id: CHEBI:12613
alt_id: CHEBI:21781
def: "A phosphoramide that has formula C6H16N4O9P2." []
synonym: "N-Phosphoryllombricine" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "N-phosphonolombricine" EXACT [ChEBI:]
synonym: "N-Phosphoryl lombricine" EXACT [ChEBI:]
synonym: "C6H16N4O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(=O)OCCNC(=N)NP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-11,13-14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOYUHKALUMVCHB-MCRJEZATDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:25540-15-2 "CAS Registry Number"
xref: ChemIDplus:25540-15-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14178 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16585
relationship: is_enantiomer_of CHEBI:35265
is_a: CHEBI:17102


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10-11,13H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSDBGCKBBJVPNC-MWZFICJTDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01726 "KEGG COMPOUND"
is_a: CHEBI:25072
relationship: is_enantiomer_of CHEBI:16585

[Term]
id: CHEBI:35265
name: N-phospho-D-lombricine
alt_id: CHEBI:33021
alt_id: CHEBI:7333
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-11,13-14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOYUHKALUMVCHB-VOACARLUDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02855 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:18039
is_a: CHEBI:17102
relationship: has_functional_parent CHEBI:32969

[Term]
id: CHEBI:15916
name: serine phosphoethanolamine
alt_id: CHEBI:15082
alt_id: CHEBI:9117
def: "A O-phosphoamino acid that has formula C5H13N2O6P." []
synonym: "Serine ethanolamine phosphate" EXACT [ChemIDplus:]
synonym: "O-[(2-aminoethoxy)hydroxyphosphinyl]serine" EXACT [ChEBI:]
synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "serine phosphoethanolamine" EXACT [UniProt:]
synonym: "Serine phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQDJGEHQDNVPGU-PSPNOWEWCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03729 "KEGG COMPOUND"
is_a: CHEBI:36711
is_a: CHEBI:26649
is_a: CHEBI:21968

[Term]
id: CHEBI:16542
name: L-serine phosphoethanolamine
alt_id: CHEBI:13169
alt_id: CHEBI:6303
alt_id: CHEBI:21391
def: "A serine phosphoethanolamine that has formula C5H13N2O6P." []
synonym: "O-[(2-aminoethoxy)(hydroxy)phosphoryl]-L-serine" EXACT [IUPAC:]
synonym: "L-serine 3-(2-aminoethyl hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-serine-phosphoethanolamine" EXACT [UniProt:]
synonym: "Serine phosphoethanolamine" RELATED [KEGG COMPOUND:]
synonym: "L-Serine-phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C5H13N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQDJGEHQDNVPGU-ZEACDCQADT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03872 "KEGG COMPOUND"
is_a: CHEBI:15916

[Term]
id: CHEBI:18336
name: 4-(phosphonooxy)-L-threonine
alt_id: CHEBI:11945
alt_id: CHEBI:21963
alt_id: CHEBI:7690
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" EXACT [ChEBI:]
synonym: "4-(phosphonooxy)-L-threonine" EXACT [ChEBI:]
synonym: "4-(Phosphonooxy)-L-threonine" EXACT [KEGG COMPOUND:]
synonym: "O-Phospho-4-hydroxy-L-threonine" EXACT [KEGG COMPOUND:]
synonym: "4-(Phosphonooxy)-threonine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKHAKIJOKDGEII-VLPMYPOQDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06055 "KEGG COMPOUND"
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:20627
alt_id: CHEBI:2122
def: "A O-phosphoamino acid that has formula C6H15N2O6P." []
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" EXACT [UniProt:]
synonym: "5-Phosphonooxy-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C6H15N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@@H](CC[C@H](N)C(O)=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLPXLNNUXMDSPG-VRKKPWSNDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03366 "KEGG COMPOUND"
is_a: CHEBI:21968

is_a: CHEBI:25095

[Term]
id: CHEBI:21977
name: O-(N-acetylglucosamine-1-phosphoryl)-L-serine
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" EXACT [ChEBI:]
is_a: CHEBI:26051
is_a: CHEBI:25703

[Term]
id: CHEBI:21314
name: glutamyl phosphate
synonym: "glutamyl phosphates" EXACT [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" EXACT [IUPAC:]
synonym: "glutam-1-yl dihydrogen phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-PWGQLVACCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:21314

[Term]
id: CHEBI:28296
name: L-alpha-glutamyl phosphate
alt_id: CHEBI:21310
alt_id: CHEBI:12335
alt_id: CHEBI:6229
def: "An alpha-glutamyl phosphate that has formula C5H10NO7P." []
synonym: "(4S)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT [IUPAC:]
synonym: "L-alpha-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-glutamyl phosphate" EXACT [UniProt:]
synonym: "L-glutam-1-yl dihydrogen phosphate" EXACT [IUPAC:]
synonym: "L-Glutamyl 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(O)=O)C(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-NFNHBJDJDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05765 "KEGG COMPOUND"
is_a: CHEBI:50163
relationship: is_enantiomer_of CHEBI:28459
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" EXACT [IUPAC:]
synonym: "(4R)-4-amino-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT [IUPAC:]
synonym: "alpha-D-Glutamyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CCC(O)=O)C(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHMNHCAJNORJNE-NPUBAABZDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03734 "KEGG COMPOUND"
is_a: CHEBI:50163
relationship: is_enantiomer_of CHEBI:28296

[Term]
id: CHEBI:50164
name: gamma-glutamyl phosphate
def: "A glutamyl phosphate that has formula C5H10NO7P." []
synonym: "5-oxo-5-(phosphonooxy)norvaline" EXACT [IUPAC:]
synonym: "gamma-glutamyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT [IUPAC:]
synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:]
synonym: "NC(CCC(=O)OP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJRXVIJAERNUIP-BLEIPKOVCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:21314

[Term]
id: CHEBI:17798
name: L-gamma-glutamyl phosphate
alt_id: CHEBI:13113
alt_id: CHEBI:13108
alt_id: CHEBI:6230
alt_id: CHEBI:21312
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" EXACT [IUPAC:]
synonym: "(2S)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT [IUPAC:]
synonym: "L-glutam-5-yl phosphate" EXACT [IUPAC:]
synonym: "L-glutamyl 5-phosphate" EXACT [UniProt:]
synonym: "L-Glutamate 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-Glutamyl 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H10NO7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJRXVIJAERNUIP-MXEVSCEDDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03287 "KEGG COMPOUND"
is_a: CHEBI:50164
relationship: is_enantiomer_of CHEBI:50166


[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
synonym: "(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline" EXACT [ChEBI:]
synonym: "N-Acetyl-L-glutamyl 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-L-glutamate 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-L-glutamyl 5-phosphate" EXACT [UniProt:]
synonym: "N-acetyl-L-glutamate 5-phosphate" EXACT [ChEBI:]
synonym: "N-acetyl-L-glutamyl 5-phosphate" EXACT [ChEBI:]
synonym: "N-acetyl-5-glutamyl phosphate" EXACT [ChEBI:]
synonym: "C7H12NO8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCVIHFVSXHOPSW-ONLFZBTFDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04133 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17798


[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" EXACT [IUPAC:]
synonym: "(2R)-2-amino-5-oxo-5-(phosphonooxy)pentanoic acid" EXACT [IUPAC:]
synonym: "GAMMA-GLUTAMYL PHOSPHATE" EXACT [MSDchem:]
synonym: "C5H10NO7P" RELATED FORMULA [ChEBI:]
synonym: "N[C@H](CCC(=O)OP(O)(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJRXVIJAERNUIP-BDGUEXSHDF" EXACT InChIKey [ChEBI:]
xref: MSDchem:RGP "MSDchem"
relationship: is_enantiomer_of CHEBI:17798
is_a: CHEBI:50164

[Term]
id: CHEBI:15338
name: alanyl poly(glycerol phosphate)
alt_id: CHEBI:2541
alt_id: CHEBI:13750
alt_id: CHEBI:22282
def: "A poly(glycerol phosphate) compound haing an alanyl group attached to the hydroxy function of the repeating unit." []
synonym: "Alanyl-poly(glycerolphosphate)" EXACT [KEGG COMPOUND:]
synonym: "alanyl-poly(glycerolphosphate)" EXACT [UniProt:]
synonym: "C6H14NO7P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03999 "KEGG COMPOUND"
is_a: CHEBI:15943
is_a: CHEBI:36951

[Term]
id: CHEBI:15798
name: D-alanyl-L-alanyl poly(glycerol phosphate)
alt_id: CHEBI:4089
alt_id: CHEBI:12901
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)" EXACT [KEGG COMPOUND:]
synonym: "D-alanyl-alanyl-poly(glycerolphosphate)" EXACT [UniProt:]
synonym: "C9H19N2O8P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h11,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOLRFGHAQSWKGO-PMSWOSFUDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04457 "KEGG COMPOUND"
is_a: CHEBI:15338

[Term]
id: CHEBI:26273
name: proline derivative
def: "A modified proline having either D- or L-configuration." []
synonym: "proline derivatives" EXACT [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" EXACT [ChemIDplus:]
synonym: "N-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Linatine" EXACT [KEGG COMPOUND:]
synonym: "N-(gamma-L-Glutamyl)amino-D-proline" EXACT [KEGG COMPOUND:]
synonym: "C10H17N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCC(=O)NN1CCC[C@@H]1C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWWHDNLMGLRNRN-FJDDSXKHDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10139-06-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05939 "KEGG COMPOUND"
xref: KEGG COMPOUND:10139-06-7 "CAS Registry Number"
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: "(3R,5R)-5-amino-3-methyl-D-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,5R)-5-amino-3-methylpyrrolidine-2-carboxylic acid" EXACT [IUPAC:]
synonym: "5-AMINO-3-METHYL-PYRROLIDINE-2-CARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "C6H12N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "C[C@@H]1C[C@H](N)N[C@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZELPFFKOULVLMW-FCEDPYSCDL" EXACT InChIKey [ChEBI:]
xref: MSDchem:X7O "MSDchem"
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
relationship: has_functional_parent CHEBI:15429
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" EXACT [MSDchem:]
synonym: "C7H11NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@@H]1CC[C@H](N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIZWYFXJOOUDNV-CZHGBYEYDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:SSC "MSDchem"
is_a: CHEBI:46701
is_a: CHEBI:26273
is_a: CHEBI:35692

[Term]
id: CHEBI:31746
name: kainic acid
alt_id: CHEBI:354252
alt_id: CHEBI:278261
alt_id: CHEBI:111671
alt_id: CHEBI:158347
synonym: "Kainic acid" EXACT [KEGG COMPOUND:]
synonym: "kainic acid" RELATED INN [ChemIDplus:]
synonym: "alpha-Kainic acid" EXACT [KEGG COMPOUND:]
synonym: "Digensaeure" EXACT [ChEBI:]
synonym: "acido kainico" EXACT INN [ChemIDplus:]
synonym: "acidum kainicum" EXACT INN [ChemIDplus:]
synonym: "Digenin" EXACT [ChemIDplus:]
synonym: "digenic acid" EXACT [ChemIDplus:]
synonym: "Helminal" EXACT [ChemIDplus:]
synonym: "L-alpha-kainic acid" EXACT [ChemIDplus:]
synonym: "(2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid" EXACT [ChemIDplus:]
synonym: "(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide kainique" EXACT INN [ChemIDplus:]
synonym: "Kainsaeure" EXACT [ChEBI:]
synonym: "CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLSMHEGGTFMBBZ-WODSAOQMDB" EXACT InChIKey [ChEBI:]
xref: Patent:US2902492 "Patent"
xref: Patent:US2954384 "Patent"
xref: ChemIDplus:487-79-6 "CAS Registry Number"
xref: KEGG COMPOUND:C12819 "KEGG COMPOUND"
xref: KEGG COMPOUND:487-79-6 "CAS Registry Number"
xref: Patent:GB795750 "Patent"
xref: Beilstein:86660 "Beilstein Registry Number"
is_a: CHEBI:35692
is_a: CHEBI:26273
is_a: CHEBI:46701
relationship: has_role CHEBI:35444
relationship: has_role CHEBI:50103

[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" EXACT [IUPAC:]
synonym: "(2S,3S,4R)-2-carboxy-4-(1-methylethyl)-3-pyrrolidineacetic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQPDCKOQOOQUSC-WODSAOQMDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52497-36-6 "CAS Registry Number"
xref: Beilstein:84942 "Beilstein Registry Number"
xref: MSDchem:KAI "MSDchem"
is_a: CHEBI:35692
relationship: has_functional_parent CHEBI:31746

[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" EXACT [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" EXACT [DrugBank:]
synonym: "(S)-4-Cyclohexyl-1-{2-[(2-methyl-1-propionyloxy-propoxy)-(4-phenyl-butyl)-phosphinoyl]-acetyl}-pyrrolidine-2-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIDNLKIUORFRQP-AIINYXMPDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:98048-97-6 "CAS Registry Number"
xref: DrugBank:DB00492 "DrugBank"
xref: Beilstein:8176492 "Beilstein Registry Number"
xref: KEGG DRUG:D07992 "KEGG DRUG"
xref: KEGG COMPOUND:C07016 "KEGG COMPOUND"
xref: Patent:US4337201 "Patent"
xref: ChemIDplus:98048-97-6 "CAS Registry Number"
is_a: CHEBI:26043
is_a: CHEBI:26273
relationship: has_role CHEBI:35457
relationship: has_role CHEBI:50266
relationship: has_functional_parent CHEBI:116962
relationship: has_role CHEBI:35674
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOIWWYDXDVSWAZ-QDBBEVTNDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26273
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35457
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:9094
alt_id: CHEBI:26631
is_a: CHEBI:26632

[Term]
id: CHEBI:26649
name: serine derivative
def: "A modified serine having either D- or L-configuration." []
synonym: "serine derivatives" EXACT [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:1219
alt_id: CHEBI:19424
is_a: CHEBI:26649

[Term]
id: CHEBI:23503
name: cycloserines
is_a: CHEBI:26649
relationship: has_role CHEBI:22476

[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:12944
alt_id: CHEBI:20967
alt_id: CHEBI:4146
def: "A serine derivative that has formula C17H30N2O13." []
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" EXACT [IUPAC:]
synonym: "D-galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine" EXACT [UniProt:]
synonym: "D-Galactosyl-3-(N-acetyl-beta-D-galactosaminyl)-L-serine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDMCWZFLLGVIID-YLJLVAQLDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04776 "KEGG COMPOUND"
is_a: CHEBI:26649

[Term]
id: CHEBI:15829
name: L-serine O-sulfate
alt_id: CHEBI:6302
alt_id: CHEBI:482441
alt_id: CHEBI:21388
alt_id: CHEBI:13168
alt_id: CHEBI:139899
def: "A O-sulfoamino acid that has formula C3H7NO6S." []
synonym: "Serine O-sulfate" EXACT [ChemIDplus:]
synonym: "L-serine O-(hydrogen sulfate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-sulfonato-L-serine" EXACT [IUPAC:]
synonym: "L-Serine O-sulfate" EXACT [KEGG COMPOUND:]
synonym: "L-serine O-sulfate" EXACT [UniProt:]
synonym: "C3H7NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COS(O)(=O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFZGUGJDVUUGLK-UDYUCESTDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:626-69-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02703 "KEGG COMPOUND"
is_a: CHEBI:37862

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 serine derivative that has formula C9H11NO3." []
synonym: "(2S,3S)-2-amino-3-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-threo-beta-phenylserine" EXACT [ChEBI:]
synonym: "(betaS)-beta-hydroxy-L-phenylalanine" EXACT [JCBN:]
synonym: "L-threo-3-phenylserine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHVGNTVUSQUXPS-IDEDITGIDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03290 "KEGG COMPOUND"
is_a: CHEBI:26649

[Term]
id: CHEBI:17455
name: N-(2,3-dihydroxybenzoyl)-L-serine
alt_id: CHEBI:21467
alt_id: CHEBI:7084
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" EXACT [KEGG COMPOUND:]
synonym: "N-(2,3-dihydroxybenzoyl)-L-serine" EXACT [UniProt:]
synonym: "C10H11NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDTYHTVHFIIEIL-RWPDCKRWDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04204 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:16960

[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: "A serine derivative that has formula C4H8N2O4." []
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 [UniProt:]
synonym: "O-Carbamoyl-L-serine" EXACT [KEGG COMPOUND:]
synonym: "C4H8N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COC(N)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/t2-/m0/s1/f/h7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYFVWSDZEBSNKM-SKKHDIOXDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03015 "KEGG COMPOUND"
xref: KEGG COMPOUND:2105-23-9 "CAS Registry Number"
is_a: CHEBI:26649

[Term]
id: CHEBI:21979
name: O(3)-(phosphoribosyl dephospho-CoA)-L-serine
is_a: CHEBI:26649
relationship: has_functional_parent CHEBI:15346

[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: "nocardicin A" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,31,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTNZOGJNVIFEBA-VEDONMPDDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:39391-39-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01941 "KEGG COMPOUND"
is_a: CHEBI:35692
is_a: CHEBI:26649

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 [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,31,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTNZOGJNVIFEBA-YIRFAVBEDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00927 "KEGG COMPOUND"
is_a: CHEBI:35692
is_a: CHEBI:26649

is_a: CHEBI:25572

[Term]
id: CHEBI:21393
name: L-seryl-5-imidazolinone glycine
relationship: has_role CHEBI:23240
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:46031
alt_id: CHEBI:23350
alt_id: CHEBI:14009
alt_id: CHEBI:12434
alt_id: CHEBI:21474
alt_id: CHEBI:12534
alt_id: CHEBI:7093
def: "A threonine derivative that has formula C11H22NO7PS." []
synonym: "7-mercaptoheptanoylthreonine phosphate" EXACT [ChemIDplus:]
synonym: "(2S,3R)-2-[(7-mercaptoheptanoyl)amino]-3-(phosphonooxy)butanoic acid" EXACT [ChEBI:]
synonym: "(2S,3R)-3-phosphonooxy-2-[(7-sulfanylheptanoyl)amino]butanoic acid" EXACT [IUPAC:]
synonym: "N-(7-sulfanylheptanoyl)-3-phospho-L-threonine" EXACT [IUBMB:]
synonym: "7-thioheptanoyl-threonine O-phosphate" EXACT [ChemIDplus:]
synonym: "N-(7-sulfanylheptanoyl)-3-O-phosphono-L-threonine" EXACT [IUBMB:]
synonym: "N-(7-mercaptoheptanoyl)-L-threonine 3-O-phosphate" EXACT [IUBMB:]
synonym: "MHTP" EXACT [ChemIDplus:]
synonym: "N-(7-sulfanylheptanoyl)-L-threonine 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-mercaptoheptanoyl-O-phospho-L-threonine" EXACT [ChemIDplus:]
synonym: "CoB" EXACT [UniProt:]
synonym: "N-(7-Mercaptoheptanoyl)threonine 3-O-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme B" EXACT [KEGG COMPOUND:]
synonym: "N-(7-Mercaptoheptanoyl)threonine O3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "HTP" EXACT [KEGG COMPOUND:]
synonym: "C11H22NO7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](OP(O)(O)=O)[C@H](NC(=O)CCCCCCS)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBJSVEVEEGOEBZ-BCZDRALKDK" EXACT InChIKey [ChEBI:]
xref: MSDchem:TP7 "MSDchem"
xref: ChemIDplus:104302-77-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04628 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58596
relationship: has_role CHEBI:23354
is_a: CHEBI:26987

[Term]
id: CHEBI:21928
name: O-(5'-adenylyl)-L-threonine
is_a: CHEBI:26987
is_a: CHEBI:37745
relationship: has_functional_parent CHEBI:16027

[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
relationship: has_functional_parent CHEBI:16027

[Term]
id: CHEBI:40643
name: N-\{N-[9-(5-O-phosphono-beta-D-ribofuranosyl)purin-6-yl]-N-methylcarbamoyl\}threonine
relationship: has_functional_parent CHEBI:16027
is_a: CHEBI:26987
is_a: CHEBI:48116

[Term]
id: CHEBI:27164
name: tryptophan derivative
def: "A modified tryptophan having either D- or L-configuration." []
synonym: "tryptophan derivatives" EXACT [ChEBI:]
synonym: "tryptophan derivatives" EXACT [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:1766
alt_id: CHEBI:20288
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 [KEGG COMPOUND:]
synonym: "4-(3-methylbut-2-enyl)-L-tryptophan" EXACT [ChEBI:]
synonym: "C16H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZSPRSJAOSKAAT-VKDSSWMGDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04290 "KEGG COMPOUND"
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" EXACT [UniProt:]
synonym: "3'-geranyl-2',3'-dihydro-2',N2-cyclo-L-tryptophan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHTZDVPVGDDBTM-CVMCBLKHDQ" EXACT InChIKey [ChEBI:]
xref: RESID:AA0408 "RESID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNBGTYVVHKDDFM-RILOQBQWDL" EXACT 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:245459
name: N-\{[4-(4-phenylpiperidin-1-yl)phenyl]sulfonyl\}-L-tryptophan
alt_id: CHEBI:42165
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:21817
alt_id: CHEBI:7371
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" EXACT [KEGG COMPOUND:]
synonym: "C14H14N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVEAWSPZRGBTSS-BWKDVJTEDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03414 "KEGG COMPOUND"
is_a: CHEBI:47997


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUNCSWANZMJLPM-YAQRNVERCQ" EXACT 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" EXACT [ChemIDplus:]
synonym: "5-MT" RELATED [SUBMITTER:]
synonym: "(+-)-5-methyltryptophan" EXACT [ChEBI:]
synonym: "C12H14N2O2" RELATED FORMULA [ChEBI:]
xref: Beilstein:20225 "Beilstein Registry Number"
xref: ChemIDplus:951-55-3 "CAS Registry Number"
is_a: CHEBI:52524
relationship: has_part CHEBI:52527
relationship: has_part CHEBI:52525

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUNCSWANZMJLPM-AVDRGBJVDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52524
relationship: is_enantiomer_of CHEBI:52527

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUNCSWANZMJLPM-GEPYNMGZDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5953857 "Beilstein Registry Number"
is_a: CHEBI:52524
relationship: is_enantiomer_of CHEBI:52525

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDIMKTSDCHCEQN-LVPPQEGCDF" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:AA0500 "RESID"
xref: Beilstein:11370019 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "7-chlorotryptophan" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H11ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "NC(Cc1c[nH]c2c(Cl)cccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-YAQRNVERCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:17409 "Beilstein Registry Number"
xref: ChemIDplus:153-97-9 "CAS Registry Number"
is_a: CHEBI:27164

[Term]
id: CHEBI:27177
name: L-tyrosine derivative
is_a: CHEBI:25359

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAZOSDSFLRXREA-GEGGYDGMDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3221783 "Beilstein Registry Number"
xref: ChemIDplus:18386-16-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03225 "KEGG COMPOUND"
xref: KEGG COMPOUND:17360-11-1 "CAS Registry Number"
is_a: CHEBI:27177

[Term]
id: CHEBI:19923
name: beta-(N(pros)-L-histidino)-L-tyrosine residue
synonym: "N[C@@H](Cc1cncn1[C@@H]([C@H](N)C(O)=O)c1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H18N4O5/c16-11(14(21)22)5-9-6-18-7-19(9)13(12(17)15(23)24)8-1-3-10(20)4-2-8/h1-4,6-7,11-13,20H,5,16-17H2,(H,21,22)(H,23,24)/t11-,12-,13+/m0/s1/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATOXYGBPFCBKCE-KZTPBZSODT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27177

[Term]
id: CHEBI:28828
name: ethyl N-acetyl-L-tyrosinate
alt_id: CHEBI:21564
alt_id: CHEBI:2370
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" EXACT [KEGG COMPOUND:]
synonym: "Ac-Tyr-OEt" EXACT [KEGG COMPOUND:]
synonym: "C13H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKAWDTAMLOJQNK-VNFGCVOADD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:840-97-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01657 "KEGG COMPOUND"
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:21992
name: O(4')-sulfo-L-tyrosine
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
relationship: has_functional_parent CHEBI:15366
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
relationship: has_functional_parent CHEBI:40208
is_a: CHEBI:47622

[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:40570
alt_id: CHEBI:12538
alt_id: CHEBI:10536
alt_id: CHEBI:23603
alt_id: CHEBI:212879
alt_id: CHEBI:12540
def: "A tripeptoid arising from cleavage of both rings of a penicillin derivative." []
synonym: "(alpha-Aminoadipyl)-cys-val" EXACT [ChemIDplus:]
synonym: "5-(2-Aminoad)-cys-val" EXACT [ChemIDplus:]
synonym: "L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE" EXACT [ChEBI:]
synonym: "N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" EXACT IUPAC_NAME [IUPAC:]
synonym: "AADCV" EXACT [ChemIDplus:]
synonym: "delta(L-2-Aminoadipyl)-L-cysteinyl-D-valine" EXACT [KEGG COMPOUND:]
synonym: "ACV" EXACT [KEGG COMPOUND:]
synonym: "N-[L-5-Amino-5-carboxypentanoyl]-L-cysteinyl-D-valine" EXACT [KEGG COMPOUND:]
synonym: "L-delta-(alpha-Aminoadipoyl)-L-cysteinyl-D-valine" EXACT [KEGG COMPOUND:]
synonym: "delta(L-2-aminoadipyl)-L-cysteinyl-D-valine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYEIJZFKOAXBBV-RMCHSPLRDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21566-74-5 "CAS Registry Number"
xref: MSDchem:ACV "MSDchem"
xref: KEGG COMPOUND:C05556 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:35939

[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:188100
name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[(2S)-3-methyl-2-\{[methyl(\{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl\})carbamoyl]amino\}butanamido]-1,6-diphenylhexan-2-yl]carbamate
alt_id: CHEBI:45409
is_a: CHEBI:38418
is_a: CHEBI:27267

[Term]
id: CHEBI:37745
name: nucleotide-(amino acid)
is_a: CHEBI:36976
is_a: CHEBI:25359

[Term]
id: CHEBI:21868
name: N(6)-(5'-adenylyl)-L-lysine
is_a: CHEBI:25095
relationship: has_functional_parent CHEBI:16027
is_a: CHEBI:37745

[Term]
id: CHEBI:21869
name: N(6)-(5'-guanylyl)-L-lysine
is_a: CHEBI:25095
is_a: CHEBI:37745
relationship: has_functional_parent CHEBI:17345

[Term]
id: CHEBI:21988
name: O(4')-(5'-adenylyl)-L-tyrosine
is_a: CHEBI:37745
relationship: has_functional_parent CHEBI:16027

[Term]
id: CHEBI:21989
name: O(4')-(5'-uridylyl)-L-tyrosine
relationship: has_functional_parent CHEBI:16695
is_a: CHEBI:37745

[Term]
id: CHEBI:46668
name: amino acid ester
synonym: "amino acid esters" EXACT [ChEBI:]
synonym: "amino acid ester" EXACT [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:25359

[Term]
id: CHEBI:8024
name: perindopril
alt_id: CHEBI:553579
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPVQLZZIHOAWMC-ZILWVIQXDO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D03753 "KEGG DRUG"
xref: KEGG COMPOUND:82834-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07706 "KEGG COMPOUND"
xref: DrugBank:DB00790 "DrugBank"
is_a: CHEBI:46668
relationship: has_role CHEBI:35457

[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)" EXACT [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)" EXACT [ChEBI:]
synonym: "Aceon" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYNMDWMQHSMDDE-AYQDLZNLDU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00624 "KEGG DRUG"
xref: KEGG COMPOUND:C07707 "KEGG COMPOUND"
xref: DrugBank:DB00790 "DrugBank"
xref: KEGG COMPOUND:107133-36-8 "CAS Registry Number"
is_a: CHEBI:35504
relationship: has_part CHEBI:44639
relationship: has_part CHEBI:8024

[Term]
id: CHEBI:47003
name: leucine derivative
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,35-36,42H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNZHOIDQBPFEJU-GIWXLYFVDR" EXACT 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:48116
name: nucleotide-amino acid
synonym: "nucleotide-amino acids" EXACT [ChEBI:]
is_a: CHEBI:47784
is_a: CHEBI:25359

[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" EXACT [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" EXACT [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:21352
alt_id: CHEBI:6265
alt_id: CHEBI:6160
alt_id: CHEBI:154154
alt_id: CHEBI:13054
alt_id: CHEBI:13136
alt_id: CHEBI:21202
def: "A 2-aminohexano-6-lactam that has formula C6H12N2O." []
synonym: "L-alpha-amino-epsilon-caprolactam" EXACT [ChEBI:]
synonym: "(3S)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Amino-hexano-6-lactam" EXACT [KEGG COMPOUND:]
synonym: "L-Lysine 1,6-lactam" EXACT [KEGG COMPOUND:]
synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1CCCCNC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-ZEYBBFMUDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02837 "KEGG COMPOUND"
xref: Beilstein:80946 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:29090

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: "L-lysine methyl ester" EXACT [ChEBI:]
synonym: "Methyl lysinate" EXACT [ChemIDplus:]
synonym: "C7H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)[C@@H](N)CCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2/c1-11-7(10)6(9)4-2-3-5-8/h6H,2-5,8-9H2,1H3/t6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPNBUPJZFJCCIQ-LURJTMIEBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:687-64-9 "CAS Registry Number"
xref: Beilstein:1723127 "Beilstein Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
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:21811
alt_id: CHEBI:7367
def: "A L-lysine derivative that has formula C9H18N2O4." []
synonym: "(R)-N(2)-(1-Carboxyethyl)-L-lysine" EXACT [ChemIDplus:]
synonym: "N(2)-[(1R)-1-carboxyethyl]-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(2)-(D-1-carboxyethyl)-L-lysine" EXACT [IUBMB:]
synonym: "Lysopine" EXACT [ChemIDplus:]
synonym: "D-lysopine" EXACT [IUBMB:]
synonym: "N2-(D-1-Carboxyethyl)-L-lysine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZYYVZYAZCMNPG-AGXKGLJEDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34522-31-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04020 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C10H23N3O3" RELATED FORMULA [ChemIDplus:]
synonym: "NCC[C@@H](O)CNCCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZUIJMCJNWUGKQ-KYXKBUMIDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34994-11-1 "CAS Registry Number"
is_a: CHEBI:25095

[Term]
id: CHEBI:50038
name: deoxyhypusine
synonym: "N(6)-(4-Aminobutyl)lysine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGPFBXMCOQNMJO-FKOBDKTLDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:82543-85-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:21858

[Term]
id: CHEBI:21859
name: N6-(4-aminobutyl)-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:21860
name: L-pyrrolysine
def: "A pyrroline that has formula C12H21N3O3." []
synonym: "(2R)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid" EXACT [ChEBI:]
synonym: "N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine" EXACT [ChEBI:]
synonym: "N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine" EXACT [ChEBI:]
synonym: "pyrrolysine" EXACT [ChEBI:]
synonym: "N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "monomethylamine methyltransferase cofactor lysine adduct" EXACT [ChEBI:]
synonym: "N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine" EXACT [ChEBI:]
synonym: "C12H21N3O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFOMKMMPBOQKMC-BFLSDCSEDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25095
is_a: CHEBI:23763
relationship: is_tautomer_of CHEBI:58499

[Term]
id: CHEBI:16927
name: L-saccharopine
alt_id: CHEBI:21861
alt_id: CHEBI:12660
alt_id: CHEBI:7406
def: "A L-lysine derivative that has formula C11H20N2O6." []
synonym: "N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-N-(L-Glutar-2-yl)-L-lysine" EXACT [ChemIDplus:]
synonym: "Saccharopine" EXACT [KEGG COMPOUND:]
synonym: "L-Saccharopine" EXACT [KEGG COMPOUND:]
synonym: "N6-(L-1,3-Dicarboxypropyl)-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C11H20N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCN[C@@H](CCC(O)=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,16,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDGJAHTZVHVLOT-HMORVUFPDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:997-68-2 "CAS Registry Number"
xref: KEGG COMPOUND:997-68-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00449 "KEGG COMPOUND"
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:21882
name: N6-biotinyl-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:43575
name: N(6)-carboxy-L-lysine
alt_id: CHEBI:21883
alt_id: CHEBI:43545
def: "A L-lysine derivative that has formula C7H14N2O4." []
synonym: "(2S)-2-amino-6-(carboxyamino)hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6)-carboxy-L-lysine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lysine NZ-carboxylic acid" EXACT [MSDchem:]
synonym: "C7H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](CCCCNC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWIKLEYMFKCERQ-DLWHEILQDE" EXACT InChIKey [ChEBI:]
xref: MSDchem:KCX_LEO2 "MSDchem"
is_a: CHEBI:25095

[Term]
id: CHEBI:27870
name: N6-D-Biotinyl-L-lysine
alt_id: CHEBI:7415
alt_id: CHEBI:21872
is_a: CHEBI:25095

[Term]
id: CHEBI:21884
name: N6-formyl-L-lysine
is_a: CHEBI:25095

[Term]
id: CHEBI:21887
name: N6-lipoyl-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: "N(6)-[(indole-3-yl)acetyl]-L-lysine" EXACT [UniProt:]
synonym: "N6-[(Indole-3-yl)acetyl]-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "C16H21N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCCNC(=O)Cc1c[nH]c2ccccc12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKIGOUKDKBOZID-PDYKFOCZDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6153789 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04211 "KEGG COMPOUND"
is_a: CHEBI:25095

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOYBPHLYMUAKGZ-PMMVGHLFDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727121 "Beilstein Registry Number"
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:43571
name: LYSINE NZ-CARBOXYLIC ACID
is_a: CHEBI:25095

[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" EXACT [ChEBI:]
synonym: "Ferric-aerobactin" EXACT [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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-24,31,33,35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDHHWXGBNUCREU-AWKKDQBTDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26198-65-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05554 "KEGG COMPOUND"
relationship: has_role CHEBI:26672
is_a: CHEBI:25095


[Term]
id: CHEBI:17604
name: N(6)-methyl-L-lysine
alt_id: CHEBI:7418
alt_id: CHEBI:21888
alt_id: CHEBI:12671
def: "A L-lysine derivative that has formula C7H16N2O2." []
synonym: "Epsilon-N-methyllysine" EXACT [ChemIDplus:]
synonym: "N(6)-Methyllysine" EXACT [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" EXACT [ChemIDplus:]
synonym: "N-methyl-L-lysine" EXACT [ChEBI:]
synonym: "N6-Methyl-L-lysine" EXACT [KEGG COMPOUND:]
synonym: "epsilon-methyllysine" EXACT [ChEBI:]
synonym: "(S)-2-amino-6-methylaminohexanoic acid" EXACT [ChEBI:]
synonym: "N(zeta)-methyllysine" EXACT [ChEBI:]
synonym: "C7H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCC[C@H](N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQNASZJZHFPQLE-GRKKCKJYDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1931417 "Beilstein Registry Number"
xref: ChemIDplus:1188-07-4 "CAS Registry Number"
is_a: CHEBI:25095


[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:33706
name: beta-amino acid
synonym: "beta-amino acid" EXACT [ChEBI:]
synonym: "beta-amino acids" EXACT [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:16958
name: beta-alanine
alt_id: CHEBI:10343
alt_id: CHEBI:22821
alt_id: CHEBI:166033
alt_id: CHEBI:41050
alt_id: CHEBI:12389
def: "A beta-amino acid that has formula C3H7NO2." []
synonym: "beta-aminopropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "omega-aminopropionic acid" EXACT [ChEBI:]
synonym: "beta-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-aminopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Alanine" EXACT [KEGG COMPOUND:]
synonym: "3-Aminopropanoate" EXACT [KEGG COMPOUND:]
synonym: "3-Aminopropionic acid" EXACT [KEGG COMPOUND:]
synonym: "BETA-ALANINE" EXACT [MSDchem:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCMIRNVEIXFBKS-JSWHHWTPCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:906793 "Beilstein Registry Number"
xref: Gmelin:49614 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:107-95-9 "CAS Registry Number"
xref: ChemIDplus:107-95-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00099 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-95-9 "CAS Registry Number"
xref: MSDchem:BAL "MSDchem"
is_a: CHEBI:33706
relationship: has_role CHEBI:25512

[Term]
id: CHEBI:15604
name: (3R)-beta-leucine
alt_id: CHEBI:10884
alt_id: CHEBI:21252
alt_id: CHEBI:205
def: "A beta-amino acid that has formula C6H13NO2." []
synonym: "(3R)-3-amino-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R)-3-Amino-4-methylvaleric acid" EXACT [ChEBI:]
synonym: "(3R)-beta-leucine" EXACT [UniProt:]
synonym: "(3R)-beta-2-amino-4-methylvaleric acid" EXACT [ChEBI:]
synonym: "(3R)-beta-leucine" EXACT [ChEBI:]
synonym: "L-beta-Leucine" EXACT [KEGG COMPOUND:]
synonym: "(3R)-beta-Leucine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H](N)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLUJNGJDHCTUJY-SCXRMYBXDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02486 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "(S)-beta-aminoisobutyric acid" EXACT [ChEBI:]
synonym: "L-3-amino-isobutanoic acid" EXACT [ChEBI:]
synonym: "(2S)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-amino-isobutanoic acid" EXACT [ChEBI:]
synonym: "(S)-3-amino-isobutyric acid" EXACT [ChEBI:]
synonym: "L-3-amino-isobutyric acid" EXACT [ChEBI:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](CN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-KIBXGKIZDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2409583 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03284 "KEGG COMPOUND"
is_a: CHEBI:33706
relationship: is_conjugate_acid_of CHEBI:18188
is_a: CHEBI:27389
relationship: is_enantiomer_of CHEBI:16320
relationship: is_tautomer_of CHEBI:58655

[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" EXACT [KEGG COMPOUND:]
synonym: "C8H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC(N)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBZWIPOSTWTKSV-QIQUEDJNCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03846 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
relationship: is_conjugate_acid_of CHEBI:17125
is_a: CHEBI:33706
relationship: is_tautomer_of CHEBI:58498

[Term]
id: CHEBI:33707
name: gamma-amino acid
synonym: "gamma-amino acid" EXACT [ChEBI:]
synonym: "gamma-amino acids" EXACT [ChEBI:]
is_a: CHEBI:33709

[Term]
id: CHEBI:16865
name: gamma-aminobutyric acid
alt_id: CHEBI:40483
alt_id: CHEBI:110909
alt_id: CHEBI:1786
alt_id: CHEBI:20318
def: "A compound composed of butanoic acid with an amino substituent at C-4." []
synonym: "piperidinic acid" EXACT [ChemIDplus:]
synonym: "4-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "omega-aminobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-Aminobuttersaeure" EXACT [NIST Chemistry WebBook:]
synonym: "GABA" EXACT [IUPHAR:]
synonym: "gamma-amino-n-butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-aminobutanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "piperidic acid" EXACT [ChemIDplus:]
synonym: "GAMMA-AMINO-BUTANOIC ACID" EXACT [MSDchem:]
synonym: "4-Aminobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "gamma-Aminobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "4-Aminobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "gamma-aminobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminobutanoic acid" RELATED [ChEBI:]
synonym: "4-aminobutyric acid" EXACT [ChEBI:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTCSSZJGUNDROE-BRMMOCHJCO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10630630 "PubMed citation"
xref: LIPID MAPS:LMFA01100039 "LIPID MAPS instance"
xref: Beilstein:906818 "Beilstein Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: MSDchem:ABU "MSDchem"
xref: KEGG COMPOUND:56-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00334 "KEGG COMPOUND"
xref: ChemIDplus:56-12-2 "CAS Registry Number"
xref: Gmelin:49775 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:56-12-2 "CAS Registry Number"
is_a: CHEBI:33707
relationship: has_functional_parent CHEBI:30772
relationship: has_role CHEBI:25512
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: "The S-(4-aminobutanoyl) derivative of coenzyme A." []
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: "4-aminobutanoyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHFBTTVZSVBPFP-FBNLXPOHDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02801 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15517
relationship: has_functional_parent CHEBI:16865
relationship: is_conjugate_acid_of CHEBI:57352
is_a: CHEBI:17984

[Term]
id: CHEBI:16080
name: gamma-amino-beta-hydroxybutyric acid
alt_id: CHEBI:250345
alt_id: CHEBI:20311
alt_id: CHEBI:1780
def: "A gamma-amino acid that has formula C4H9NO3." []
synonym: "gamma-amino-beta-hydroxybutyric acid" EXACT [UniProt:]
synonym: "4-amino-3-hydroxybutyric acid" EXACT [ChemIDplus:]
synonym: "3-hydroxy-GABA" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "GABOB" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQGDEPYYFWUPGO-QDQILVOLCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721708 "Beilstein Registry Number"
xref: Beilstein:1752568 "Beilstein Registry Number"
xref: ChemIDplus:352-21-6 "CAS Registry Number"
xref: KEGG COMPOUND:352-21-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03678 "KEGG COMPOUND"
is_a: CHEBI:33707
relationship: is_conjugate_acid_of CHEBI:11955
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35969

[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" EXACT [ChemIDplus:]
synonym: "4-amino-4-cyanobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Amino-gamma-cyanobutanoate" EXACT [KEGG COMPOUND:]
synonym: "4-Amino-4-cyanobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CCC(O)=O)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXWQLTOXWVWMOH-FZOZFQFYCL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01100037 "LIPID MAPS instance"
xref: ChemIDplus:14046-56-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05715 "KEGG COMPOUND"
xref: Beilstein:2960649 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:33707

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXWQLTOXWVWMOH-PLBDYLFSDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6694377 "Beilstein Registry Number"
is_a: CHEBI:28474
relationship: is_enantiomer_of CHEBI:50615

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXWQLTOXWVWMOH-SGLXVXOJDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:28474
relationship: is_enantiomer_of CHEBI:50614

[Term]
id: CHEBI:15757
name: (S)-4-amino-5-oxopentanoic acid
alt_id: CHEBI:18756
alt_id: CHEBI:42827
alt_id: CHEBI:404
alt_id: CHEBI:42823
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" EXACT [ChemIDplus:]
synonym: "(S)-4-Amino-5-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "L-Glutamate 1-semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "4-AMINO-5-OXO-PENTANOIC ACID" EXACT [MSDchem:]
synonym: "C5H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](N)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPUUQNGXJSEWTF-PLBDYLFSDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68462-55-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03741 "KEGG COMPOUND"
xref: MSDchem:GLQ "MSDchem"
relationship: has_functional_parent CHEBI:17418
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" EXACT [ChEBI:]
synonym: "Dicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H2O4R" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C02028 "KEGG COMPOUND"
is_a: CHEBI:33575

[Term]
id: CHEBI:24522
name: heptenedioic acid
synonym: "heptenedioic acids" EXACT [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" EXACT [ChEBI:]
synonym: "C7H10O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O4/c8-6(9)4-2-1-3-5-7(10)11/h2,4H,1,3,5H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXQWBLJQOBXJPM-PSPNOWEWCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1766602 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "2,3-Didehydro-pimeloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "6-carboxyhex-2-enoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,37,43-44,46,48H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLSPXYVUFSDGNY-MSUJWFIGDA" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0219 "UM-BBD compID"
xref: KEGG COMPOUND:C06723 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37260
relationship: has_functional_parent CHEBI:15504
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-QIQUEDJNCK" EXACT 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:6655
alt_id: CHEBI:25127
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" EXACT [KEGG COMPOUND:]
synonym: "Maleylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-IEQYTKSODZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725756 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02167 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCFLHZUFANAOR-MWWUZKHWDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02514 "KEGG COMPOUND"
xref: Beilstein:1725757 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-FLKJISBTCS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYVSZVZMTYIHKF-PWQFUGRPDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:7368374 "Beilstein Registry Number"
is_a: CHEBI:48061

[Term]
id: CHEBI:915
name: 2,4-dihydroxyhept-2-enedioic acid
def: "A heptenedioic acid that has formula C7H10O6." []
synonym: "2,4-dihydroxyhept-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dihydroxyhept-2-enedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APNIDHDQYISZAE-QIQUEDJNCW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01170062 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06201 "KEGG COMPOUND"
is_a: CHEBI:24522


[Term]
id: CHEBI:24553
name: hexadienedioic acid
synonym: "hexadienedioic acids" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,4-hexadienedioic acid" EXACT [ChEBI:]
synonym: "butadiene-1,4-dicarboxylic acid" EXACT [ChEBI:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CC=C([H])C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-AUDIXQRPCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1756239 "Beilstein Registry Number"
xref: Beilstein:1722248 "Beilstein Registry Number"
xref: ChemIDplus:505-70-4 "CAS Registry Number"
is_a: CHEBI:24553
relationship: has_role CHEBI:26619
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:20542
alt_id: CHEBI:12106
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" EXACT [KEGG COMPOUND:]
synonym: "5-amino-4-chloro-2-(2-hydroxymuconoyl)-3(2H)-pyridazinone" EXACT [ChEBI:]
synonym: "C10H8ClN3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cnn(C(=O)C(\\O)=C\\C=C\\C(O)=O)c(=O)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXGRVLKXOCEHND-KTVMFSCTDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05155 "KEGG COMPOUND"
is_a: CHEBI:36683
relationship: has_functional_parent CHEBI:38407

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBEBGTMCZIGUTK-MMZNRVMADE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6135543 "Beilstein Registry Number"
is_a: CHEBI:24553
is_a: CHEBI:50263
relationship: has_functional_parent CHEBI:38407
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" EXACT [KEGG COMPOUND:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(CC(O)=O)=C([H])C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YISIGATXJQLDCC-KPFGWCCYCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05592 "KEGG COMPOUND"
is_a: CHEBI:27093
relationship: has_functional_parent CHEBI:38407

[Term]
id: CHEBI:16508
name: cis,cis-muconic acid
alt_id: CHEBI:10451
alt_id: CHEBI:23260
alt_id: CHEBI:41387
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" EXACT [ChemIDplus:]
synonym: "cis,cis-2,4-Hexadienedioic acid" EXACT [KEGG COMPOUND:]
synonym: "(2Z,4Z)-HEXA-2,4-DIENEDIOIC ACID" EXACT [MSDchem:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-VDZLWMOADL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722246 "Beilstein Registry Number"
xref: ChemIDplus:1119-72-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02480 "KEGG COMPOUND"
xref: MSDchem:CCU "MSDchem"
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
relationship: has_functional_parent CHEBI:16508

[Term]
id: CHEBI:17419
name: 3-hydroxy-cis,cis-muconic acid
alt_id: CHEBI:1533
alt_id: CHEBI:20058
alt_id: CHEBI:11821
synonym: "(2E,4Z)-3-hydroxyhexa-2,4-dienedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-cis,cis-muconate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-cis,cis-muconate" EXACT [ChEBI:]
synonym: "3-hydroxy-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(O)=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLKZGMNZEDNHKO-TWYOSNKVDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03676 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16508


[Term]
id: CHEBI:28958
name: 3-methyl-cis,cis-muconic acid
alt_id: CHEBI:20119
alt_id: CHEBI:1586
relationship: has_functional_parent CHEBI:16508

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2+/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-PIQCRDAKDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722247 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03647 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "trans,trans-2,4-hexadienedioic acid" RELATED [ChEBI:]
synonym: "(E,E)-muconic acid" EXACT [ChemIDplus:]
synonym: "trans,trans-buta-1,3-diene-1,4-dicarboxylic acid" EXACT [ChemIDplus:]
synonym: "(2E,4E)-2,4-hexadienedioic acid" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C6H6O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXXHDPDFNKHHGW-ZVCMAXSMDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3588-17-8 "CAS Registry Number"
xref: Beilstein:8133661 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3588-17-8 "CAS Registry Number"
xref: Gmelin:1722699 "Gmelin Registry Number"
is_a: CHEBI:38407
relationship: is_conjugate_acid_of CHEBI:36502

[Term]
id: CHEBI:25576
name: nonadienedioic acid
synonym: "nonadienedioic acids" EXACT [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:17367
name: 2-hydroxy-6-oxonona-2,4-dienedioic acid
alt_id: CHEBI:1140
alt_id: CHEBI:11589
alt_id: CHEBI:19621
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" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-6-oxonona-2,4-diene-1,9-dioic acid" EXACT [UniProt:]
synonym: "C9H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC([H])=C(O)C(O)=O)C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFENOVFRMPRRJI-ROUYVKNBCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04479 "KEGG COMPOUND"
is_a: CHEBI:25576
relationship: is_conjugate_acid_of CHEBI:19615

[Term]
id: CHEBI:36046
name: icosatetraenedioic acid
synonym: "icosatetraenedioic acids" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "5,12-Dihydroxy-delta5,8,11,14-eicosapolyendioic acid" EXACT [KEGG COMPOUND:]
synonym: "20-COOH-Leukotriene B4" EXACT [KEGG COMPOUND:]
synonym: "20-Carboxy-leukotriene B4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXWGPVJGNOLNHT-WRASGOMVDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:80434-82-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA03020016 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05950 "KEGG COMPOUND"
is_a: CHEBI:36046
relationship: has_functional_parent CHEBI:15647

[Term]
id: CHEBI:16666
name: prephenic acid
alt_id: CHEBI:45028
alt_id: CHEBI:26257
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" EXACT [ChemIDplus:]
synonym: "1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid" EXACT [ChemIDplus:]
synonym: "PREPHENIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPWMCUPFBRFMLH-YENFCIRVCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:126-49-8 "CAS Registry Number"
xref: Beilstein:2698270 "Beilstein Registry Number"
xref: MSDchem:PRE "MSDchem"
xref: KEGG COMPOUND:C00254 "KEGG COMPOUND"
xref: KEGG COMPOUND:126-49-8 "CAS Registry Number"
is_a: CHEBI:35692

relationship: is_conjugate_acid_of CHEBI:29934

[Term]
id: CHEBI:36112
name: pyridinedicarboxylic acid
synonym: "pyridinedicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridinedicarboxylic acids" EXACT [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:26418
alt_id: CHEBI:131911
alt_id: CHEBI:8663
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "pyridine-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "QUINOLINIC ACID" EXACT [MSDchem:]
synonym: "Quinolinic acid" EXACT [KEGG COMPOUND:]
synonym: "2,3-Pyridinedicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccnc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJAWHXHKYYXBSV-FLKJISBTCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:201344 "Gmelin Registry Number"
xref: Beilstein:137110 "Beilstein Registry Number"
xref: MSDchem:NTM "MSDchem"
xref: ChemIDplus:89-00-9 "CAS Registry Number"
xref: KEGG COMPOUND:89-00-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03722 "KEGG COMPOUND"
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46828

[Term]
id: CHEBI:46837
name: dipicolinic acid
alt_id: CHEBI:133029
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" EXACT [NIST Chemistry WebBook:]
synonym: "2,6-pyridinedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2,6-Dipicolinic acid" EXACT [ChemIDplus:]
synonym: "pyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PYRIDINE-2,6-DICARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(n1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJJMNDUMQPNECX-FLKJISBTCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:499-83-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:499-83-2 "CAS Registry Number"
xref: Beilstein:131629 "Beilstein Registry Number"
xref: Gmelin:50798 "Gmelin Registry Number"
xref: MSDchem:PDC "MSDchem"
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
relationship: has_functional_parent CHEBI:46837
is_a: CHEBI:19569

[Term]
id: CHEBI:32976
name: 2,3,4,5-tetrahydrodipicolinic acid
synonym: "2,3,4,5-tetrahydropyridine-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5-tetrahydro-2,6-pyridinedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "THDPA" EXACT [ChemIDplus:]
synonym: "C7H9NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCC(=N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-FLKJISBTCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:391974 "Beilstein Registry Number"
xref: ChemIDplus:2353-17-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:46837
relationship: is_conjugate_acid_of CHEBI:11408

[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" EXACT [ChEBI:]
synonym: "C7H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CCCC(=N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-NFIGNEPDDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03972 "KEGG COMPOUND"
xref: Beilstein:8979116 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMBCXQHOXUCEO-ULTGVALKDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8684703 "Beilstein Registry Number"
is_a: CHEBI:32976

[Term]
id: CHEBI:23741
name: dihydrodipicolinic acid
relationship: has_functional_parent CHEBI:46837

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-FLKJISBTCF" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CC=CC(=N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWOCFOFVIBZJGH-RXAMRCBKDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03340 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:30620
is_a: CHEBI:48052

[Term]
id: CHEBI:44737
name: lutidinic acid
alt_id: CHEBI:241862
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "pyridine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-pyridinedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "PYRIDINE-2,4-DICARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccnc(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJIVRKPEXXHNJT-FLKJISBTCQ" EXACT InChIKey [ChEBI:]
xref: MSDchem:PD2 "MSDchem"
xref: ChemIDplus:499-80-9 "CAS Registry Number"
xref: Gmelin:279731 "Gmelin Registry Number"
xref: Beilstein:131631 "Beilstein Registry Number"
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46841

[Term]
id: CHEBI:46860
name: cinchomeronic acid
alt_id: CHEBI:530630
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "pyridine-3,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-pyridinedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Cinchomeronic acid" EXACT [ChemIDplus:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccncc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUYSADWCWFFZKR-FLKJISBTCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:137242 "Beilstein Registry Number"
xref: ChemIDplus:490-11-9 "CAS Registry Number"
xref: Gmelin:487254 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:490-11-9 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C(O)=O)c(C(O)=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVJJEIJOKPHQOU-KZZMUEETCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:180967 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04604 "KEGG COMPOUND"
is_a: CHEBI:38182
relationship: has_functional_parent CHEBI:46860
relationship: is_conjugate_acid_of CHEBI:11807
is_a: CHEBI:25340

[Term]
id: CHEBI:46865
name: isocinchomeronic acid
alt_id: CHEBI:243364
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "Isocinchomeronic acid" EXACT [ChEBI:]
synonym: "2,5-pyridinedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-2,5-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridinedicarboxylic acid-(2,5)" EXACT [NIST Chemistry WebBook:]
synonym: "C7H5NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(nc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVPMIMZXDYBCDF-FLKJISBTCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100-26-5 "CAS Registry Number"
xref: Gmelin:279305 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:100-26-5 "CAS Registry Number"
xref: Beilstein:131697 "Beilstein Registry Number"
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46870

[Term]
id: CHEBI:46875
name: dinicotinic acid
alt_id: CHEBI:616835
def: "A pyridinedicarboxylic acid that has formula C7H5NO4." []
synonym: "3,5-pyridinedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-carboxynicotinic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPFLRYZEEAQMLQ-FLKJISBTCA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:499-81-0 "CAS Registry Number"
xref: Gmelin:279307 "Gmelin Registry Number"
xref: Beilstein:131640 "Beilstein Registry Number"
xref: ChemIDplus:499-81-0 "CAS Registry Number"
is_a: CHEBI:36112
relationship: is_conjugate_acid_of CHEBI:46878

[Term]
id: CHEBI:36129
name: pentenedioic acid
synonym: "pentenedioic acids" EXACT [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:24309
name: glutaconic acid
def: "A pentenedioic acid that has formula C5H6O4." []
synonym: "2-Pentenedioic acid" EXACT [ChemIDplus:]
synonym: "Glutaconic acid" EXACT [ChemIDplus:]
synonym: "Pent-2-ene-1,5-dioic acid" EXACT [ChemIDplus:]
synonym: "pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(O)=O)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-HJYFZBQUCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1724-02-3 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-MMMZNUSEDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:628-48-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02214 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:36461
is_a: CHEBI:24309

[Term]
id: CHEBI:37245
name: (E)-3-methylglutaconic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKRBKYFIJPGYQC-WQEQWXIRDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722909 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15670

[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: "3-Methylglutaconyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-3-Methylglutaconyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,36,42-43,45,47H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMMFWDHIXCPOHZ-XUXJZAKLDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03231 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:37245
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" EXACT [KEGG COMPOUND:]
synonym: "Glutaconyl-1-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)\\C=C\\CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,35,41-42,44,46H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=URTLOTISFJPPOU-JKFROWQPDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02411 "KEGG COMPOUND"
xref: ChEBI:c0227 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:15670
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" EXACT [ChEBI:]
synonym: "C5H6O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1-/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVOUMQNXTGKGMA-WYDTYTMODY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722685 "Beilstein Registry Number"
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: "A dicarboxylic acid that has formula C7H8O6." []
synonym: "(2E)-3-(methoxycarbonyl)pent-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(Methoxycarbonyl)pent-2-enedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRYKYSQCLNCYQW-JWRPMYPFDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11514 "KEGG COMPOUND"
is_a: CHEBI:35692
relationship: has_functional_parent CHEBI:50429


[Term]
id: CHEBI:36145
name: oxo dicarboxylic acid
synonym: "oxo dicarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:25754

[Term]
id: CHEBI:30915
name: 2-oxoglutaric acid
alt_id: CHEBI:40661
alt_id: CHEBI:1253
alt_id: CHEBI:19749
alt_id: CHEBI:620018
def: "An oxo dicarboxylic acid that has formula C5H6O5." []
synonym: "2-oxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketoglutaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Oxoglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-Ketoglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Ketoglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPGXRSRHYNQIFN-AUDIXQRPCH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:328-50-7 "CAS Registry Number"
xref: ChemIDplus:328-50-7 "CAS Registry Number"
xref: Gmelin:602480 "Gmelin Registry Number"
xref: Beilstein:1705689 "Beilstein Registry Number"
xref: MSDchem:AKG "MSDchem"
xref: KEGG COMPOUND:C00026 "KEGG COMPOUND"
xref: KEGG COMPOUND:328-50-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17859
relationship: is_conjugate_acid_of CHEBI:30916
is_a: CHEBI:36145

[Term]
id: CHEBI:7815
name: oxalosuccinic acid
def: "A tricarboxylic acid that has formula C6H6O7." []
synonym: "Oxalbernsteinsaeure" EXACT [ChEBI:]
synonym: "Oxalosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "1-oxopropane-1,2,3-tricarboxylate" EXACT [IUBMB:]
synonym: "1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxalosuccinate" EXACT [KEGG COMPOUND:]
synonym: "C6H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(C(O)=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFSCUAXLTRFIDC-IYIPOIQJCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1948-82-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05379 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30915
is_a: CHEBI:27093


[Term]
id: CHEBI:44712
name: (S)-oxalosuccinic acid
def: "An oxalosuccinic acid that has formula C6H6O7." []
synonym: "2-OXALOSUCCINIC ACID" EXACT [MSDchem:]
synonym: "(2S)-1-oxopropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](C(O)=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFSCUAXLTRFIDC-VZFORSNADM" EXACT InChIKey [ChEBI:]
xref: MSDchem:OXS "MSDchem"
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" EXACT [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC(=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRWAMSXHYBBHFL-PSPNOWEWCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:130610-51-4 "CAS Registry Number"
xref: Beilstein:19071-44-4 "CAS Registry Number"
xref: Beilstein:40525-99-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04184 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17859
is_a: CHEBI:36145


[Term]
id: CHEBI:30923
name: 4-hydroxy-2-oxoglutaric acid
alt_id: CHEBI:20375
alt_id: CHEBI:1838
def: "An oxo dicarboxylic acid that has formula C5H6O6." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXSKVKPSMAHCSG-PSPNOWEWCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1780096 "Beilstein Registry Number"
xref: ChemIDplus:1187-99-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01127 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:36148
relationship: has_functional_parent CHEBI:17859
is_a: CHEBI:36145

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-HNKKAPOLDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726101 "Beilstein Registry Number"
xref: ChemIDplus:28613-33-4 "CAS Registry Number"
xref: KEGG COMPOUND:28613-33-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01061 "KEGG COMPOUND"
is_a: CHEBI:36145
relationship: has_functional_parent CHEBI:36279
relationship: is_conjugate_acid_of CHEBI:18034

[Term]
id: CHEBI:15753
name: 2-oxoadipic acid
alt_id: CHEBI:11635
alt_id: CHEBI:1247
alt_id: CHEBI:19737
def: "An oxo dicarboxylic acid that has formula C6H8O5." []
synonym: "2-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxoadipate" EXACT [KEGG COMPOUND:]
synonym: "2-Oxoadipic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGSBNBBHOZHUBO-PSPNOWEWCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00322 "KEGG COMPOUND"
xref: KEGG COMPOUND:3184-35-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30832
is_a: CHEBI:36145


[Term]
id: CHEBI:28204
name: 4-hydroxy-4-methyl-2-oxoadipic acid
alt_id: CHEBI:1846
alt_id: CHEBI:20382
is_a: CHEBI:36145
relationship: has_functional_parent CHEBI:30832

[Term]
id: CHEBI:16278
name: 2-hydroxy-3-oxoadipic acid
alt_id: CHEBI:11582
alt_id: CHEBI:19604
alt_id: CHEBI:1122
def: "An oxo dicarboxylic acid that has formula C6H8O6." []
synonym: "2-hydroxy-3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-3-oxoadipate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/f/h8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVIFFQAOYQDXGL-CLBBIOQLCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03217 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30832
is_a: CHEBI:36145


[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" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-oxosuccinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-carboxy-3-oxopropanoic acid" EXACT [IUPAC:]
synonym: "OAA" EXACT [NIST Chemistry WebBook:]
synonym: "Oxalacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Oxaloacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Oxosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Oxobutanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "keto-succinic acid" EXACT [ChEBI:]
synonym: "oxobutanedioic acid" EXACT [ChEBI:]
synonym: "C4H4O5" RELATED FORMULA [ChEBI:]
synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHPXUQMNIQBQEV-HJYFZBQUCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1705475 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:328-42-7 "CAS Registry Number"
xref: ChemIDplus:328-42-7 "CAS Registry Number"
xref: Gmelin:1042886 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00036 "KEGG COMPOUND"
xref: KEGG COMPOUND:328-42-7 "CAS Registry Number"
is_a: CHEBI:36145
relationship: has_functional_parent CHEBI:15741
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 that has formula C5H6O5." []
synonym: "4-methoxy-2,4-dioxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxaloacetate 4-methyl ester" EXACT [UniProt:]
synonym: "Oxaloacetate 4-methyl ester" EXACT [KEGG COMPOUND:]
synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAIRDOOJJIGWBJ-FZOZFQFYCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13192-05-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03716 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30744
is_a: CHEBI:36244


[Term]
id: CHEBI:17778
name: 2-hydroxy-3-oxosuccinic acid
alt_id: CHEBI:1124
alt_id: CHEBI:14705
alt_id: CHEBI:19606
alt_id: CHEBI:11584
def: "An oxo dicarboxylic acid that has formula C4H4O6." []
synonym: "2-hydroxy-3-oxobutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-3-oxosuccinate" EXACT [KEGG COMPOUND:]
synonym: "Oxaloglycolate" EXACT [KEGG COMPOUND:]
synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMHHUKGVZFVHED-AUDIXQRPCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2358870 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03459 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
is_a: CHEBI:36145


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m1/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMHHUKGVZFVHED-DPVYGWBXDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17778
relationship: is_enantiomer_of CHEBI:49013

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/t1-/m0/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMHHUKGVZFVHED-RSMLBFQCDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17778
relationship: is_enantiomer_of CHEBI:49012

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACSIVHAIFQKTC-JKXPHXCCDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726100 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01036 "KEGG COMPOUND"
xref: KEGG COMPOUND:5698-52-2 "CAS Registry Number"
is_a: CHEBI:36145
relationship: is_conjugate_acid_of CHEBI:17105
relationship: has_functional_parent CHEBI:36279

[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" EXACT [KEGG COMPOUND:]
synonym: "Oxomalonic acid" EXACT [KEGG COMPOUND:]
synonym: "Ketomalonic acid" EXACT [KEGG COMPOUND:]
synonym: "ALPHA-KETOMALONIC ACID" EXACT [MSDchem:]
synonym: "C3H2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEEVLJKYYUVTRC-AOTPWWKUCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:473-90-5 "CAS Registry Number"
xref: Beilstein:1754123 "Beilstein Registry Number"
xref: Gmelin:482034 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00830 "KEGG COMPOUND"
xref: KEGG COMPOUND:473-90-5 "CAS Registry Number"
xref: MSDchem:MAK "MSDchem"
relationship: has_functional_parent CHEBI:30794
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-PSPNOWEWCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8404489 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36192
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" EXACT [ChemIDplus:]
synonym: "Maleylacetate" EXACT [KEGG COMPOUND:]
synonym: "4-Oxohex-2-enedioate" EXACT [KEGG COMPOUND:]
synonym: "2-Maleylacetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-LZXKQENIDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:8544937 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02222 "KEGG COMPOUND"
xref: ChemIDplus:24740-88-3 "CAS Registry Number"
xref: KEGG COMPOUND:24740-88-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOXXPQLIZIPMIZ-ROUMROLXDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1771080 "Beilstein Registry Number"
xref: Beilstein:1706839 "Beilstein Registry Number"
is_a: CHEBI:19672
relationship: is_conjugate_acid_of CHEBI:37161

[Term]
id: CHEBI:31074
name: 2,5-dichloro-4-oxohex-2-enedioic acid
synonym: "[H]C(C(=O)C(Cl)C(O)=O)=C(Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLPVRWUZGSFJJB-QIQUEDJNCU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:19672
relationship: is_conjugate_acid_of CHEBI:19373

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3Cl3O5/c7-1(2(8)5(11)12)4(10)3(9)6(13)14/h3H,(H,11,12)(H,13,14)/b2-1-/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADCWUQBAGPEBME-JKXPHXCCDX" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0738 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36192
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" EXACT [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" EXACT [IUPAC:]
synonym: "C9H6O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)c1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6O5/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,11,12)(H,13,14)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZUNZWYHHZWZHB-KZZMUEETCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1955715 "Beilstein Registry Number"
is_a: CHEBI:36145
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:28245
name: (S)-2-amino-6-oxopimelic acid
alt_id: CHEBI:6159
alt_id: CHEBI:39757
alt_id: CHEBI:21199
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" EXACT [ChemIDplus:]
synonym: "(2S)-2-amino-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-2-Amino-6-oxoheptanedioate" EXACT [KEGG COMPOUND:]
synonym: "L-2-Amino-6-oxopimelate" EXACT [KEGG COMPOUND:]
synonym: "2-AMINO-6-OXOPIMELIC ACID" EXACT [MSDchem:]
synonym: "(S)-2-amino-6-oxoheptanedioic acid" EXACT [ChemIDplus:]
synonym: "C7H11NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](CCCC(=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKCSFKLWNHUBDY-OKQVBZQWDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03871 "KEGG COMPOUND"
xref: MSDchem:26P "MSDchem"
xref: ChemIDplus:75650-93-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30531
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" EXACT [MSDchem:]
synonym: "2,4-dioxopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dioxoglutaric acid" EXACT [ChEBI:]
synonym: "C5H4O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O6/c6-2(4(8)9)1-3(7)5(10)11/h1H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVKBBTQJNQDZRU-PSPNOWEWCU" EXACT InChIKey [ChEBI:]
xref: MSDchem:DHD "MSDchem"
is_a: CHEBI:36145

[Term]
id: CHEBI:27441
name: D-prephenyl lactate
alt_id: CHEBI:21069
alt_id: CHEBI:4225
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNGMWZFHTXFDNM-LOUMVANYDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00994 "KEGG COMPOUND"
is_a: CHEBI:33308
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" EXACT [KEGG COMPOUND:]
synonym: "1,5-pentanedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "Pimelate" RELATED [KEGG COMPOUND:]
synonym: "heptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PIMELIC ACID" EXACT [MSDchem:]
synonym: "6-carboxyhexanoic acid" EXACT [ChEBI:]
synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLJVNTCWHIRURA-PSPNOWEWCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1210024 "Beilstein Registry Number"
xref: KEGG COMPOUND:111-16-0 "CAS Registry Number"
xref: Gmelin:261058 "Gmelin Registry Number"
xref: ChemIDplus:111-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02656 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01170051 "LIPID MAPS instance"
xref: MSDchem:PML "MSDchem"
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:392338
alt_id: CHEBI:7340
alt_id: CHEBI:21790
synonym: "(2S)-2-(3-carboxypropanamido)-6-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Succinyl-2-amino-6-oxo-L-pimelic acid" EXACT [KEGG COMPOUND:]
synonym: "N-Succinyl-epsilon-keto-L-aminopimelic acid" EXACT [KEGG COMPOUND:]
synonym: "C11H15NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=O)N[C@@H](CCCC(=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,15,17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDVXSCSNVVZWDD-SVTOTLGTDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04462 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:15685
relationship: has_functional_parent CHEBI:30531

[Term]
id: CHEBI:15504
name: pimeloyl-CoA
alt_id: CHEBI:14838
alt_id: CHEBI:26131
alt_id: CHEBI:2176
alt_id: CHEBI:12210
def: "The S-pimeloyl derivative of coenzyme A." []
synonym: "Pimeloyl-coa" EXACT [ChemIDplus:]
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: "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" EXACT [UM-BBD:]
synonym: "Coenzyme A, S-(hydrogen heptanedioate)" EXACT [ChemIDplus:]
synonym: "Pimeloyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "Pimeloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "6-Carboxyhexanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,37,43-44,46,48H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYCRXMTYUZDUGA-MSUJWFIGDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18907-20-5 "CAS Registry Number"
xref: ChEBI:c0218 "UM-BBD compID"
xref: KEGG COMPOUND:C01063 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:30531
relationship: is_conjugate_acid_of CHEBI:57360
is_a: CHEBI:17984

[Term]
id: CHEBI:15485
name: 3-hydroxypimeloyl-CoA
alt_id: CHEBI:1551
alt_id: CHEBI:20077
alt_id: CHEBI:11834
def: "The S-3-hydroxypimeloyl derivative of coenzyme A." []
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: "3-Hydroxypimelyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,38,44-45,47,49H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGEBXBQECGWCRH-UWJSJSEJDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06714 "KEGG COMPOUND"
xref: ChEBI:c0220 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15504
relationship: is_conjugate_acid_of CHEBI:57343
is_a: CHEBI:20060

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,38,44-45,47,49H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJXFOFKTZDJLMQ-QDEUWUJRDW" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0221 "UM-BBD compID"
xref: KEGG COMPOUND:C06715 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15504
relationship: has_functional_parent CHEBI:37259
relationship: is_conjugate_acid_of CHEBI:57350
is_a: CHEBI:15489

[Term]
id: CHEBI:37259
name: 3-oxopimelic acid
synonym: "3-Ketoheptanedioic acid" EXACT [ChemIDplus:]
synonym: "3-oxoheptanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O5" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O5/c8-5(4-7(11)12)2-1-3-6(9)10/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYNRULSFFKEOLT-FLKJISBTCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1608-78-2 "CAS Registry Number"
xref: Beilstein:1777790 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30531

[Term]
id: CHEBI:36172
name: carboxy monocarboxylic acid
synonym: "carboxy monocarboxylic acids" EXACT [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" EXACT [IUPAC:]
synonym: "(3R-trans)-3-((1-carboxyethenyl)oxy)-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTFXTQVDAKGDEY-PTXJJXIZDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5038108 "Beilstein Registry Number"
xref: Beilstein:2217365 "Beilstein Registry Number"
xref: ChemIDplus:617-12-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00251 "KEGG COMPOUND"
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 that has formula C10H11NO5." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIUJHGOLFKDBSU-PTXJJXIZDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11355 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:35181
relationship: has_functional_parent CHEBI:17333
relationship: is_conjugate_acid_of CHEBI:58406
is_a: CHEBI:35692

[Term]
id: CHEBI:17582
name: isochorismic acid
alt_id: CHEBI:24883
alt_id: CHEBI:14464
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTGWPRCCOQCMGE-XPLWKDFQDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2943868 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00885 "KEGG COMPOUND"
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:12097
alt_id: CHEBI:2104
alt_id: CHEBI:258259
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" EXACT [KEGG COMPOUND:]
synonym: "5-O-(1-Carboxyvinyl)-3-phosphoshikimate" EXACT [KEGG COMPOUND:]
synonym: "5-O-(1-carboxyvinyl)-3-phosphoshikimate" EXACT [ChEBI:]
synonym: "O5-(1-carboxyvinyl)-3-phosphoshikimate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUTYKIXIUDQOLK-HDIBZSGADS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01269 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16119
is_a: CHEBI:36172
is_a: CHEBI:37412


[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:431293
name: (5S)-5-[(2S)-2-amino-2-carboxyethyl]-4,5-dihydroisoxazole-3-carboxylic acid
alt_id: CHEBI:41824
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
relationship: has_functional_parent CHEBI:30768
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
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:36172

[Term]
id: CHEBI:36174
name: octenedioic acid
synonym: "octenedioic acids" EXACT [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" EXACT [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:36186
name: cyclobutanedicarboxylic acid
synonym: "cyclobutanedicarboxylic acids" EXACT [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" EXACT [IUPAC:]
synonym: "1,1-cyclobutanedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "cyclobutane-1,1-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1(CCC1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCQPAEQGAVNNIA-AUDIXQRPCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:82590 "Gmelin Registry Number"
xref: Beilstein:2046031 "Beilstein Registry Number"
xref: ChemIDplus:5445-51-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:5445-51-2 "CAS Registry Number"
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

[Term]
id: CHEBI:29069
name: phthalic acid
alt_id: CHEBI:44902
alt_id: CHEBI:26093
alt_id: CHEBI:8174
alt_id: CHEBI:226915
alt_id: CHEBI:14832
def: "A benzenedicarboxylic acid that has formula C8H6O4." []
synonym: "o-benzenedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "benzene-1,2-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-phthalic acid" EXACT [ChEBI:]
synonym: "PHTHALIC ACID" EXACT [MSDchem:]
synonym: "1,2-Benzenedicarboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNGIFLGASWRNHJ-FLKJISBTCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88-99-3 "CAS Registry Number"
xref: Beilstein:608199 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:88-99-3 "CAS Registry Number"
xref: Gmelin:27343 "Gmelin Registry Number"
xref: MSDchem:PHT "MSDchem"
xref: KEGG COMPOUND:88-99-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01606 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:29069

[Term]
id: CHEBI:17416
name: 3,4-dihydroxyphthalic acid
alt_id: CHEBI:19892
alt_id: CHEBI:1388
alt_id: CHEBI:11699
synonym: "3,4-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxyphthalate" EXACT [KEGG COMPOUND:]
synonym: "3,4-dihydroxyphthalic acid" EXACT [UniProt:]
synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)c(O)c1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXGJCWSBOZXWOV-KZZMUEETCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03223 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29069


[Term]
id: CHEBI:17199
name: 4,5-dihydroxyphthalic acid
alt_id: CHEBI:20273
alt_id: CHEBI:11924
alt_id: CHEBI:1746
synonym: "4,5-dihydroxyphthalic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dihydroxyphthalic acid" EXACT [UniProt:]
synonym: "4,5-Dihydroxyphthalate" EXACT [KEGG COMPOUND:]
synonym: "C8H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c(O)cc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZBCICVNBHNLTK-KZZMUEETCF" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0183 "UM-BBD compID"
xref: KEGG COMPOUND:C03233 "KEGG COMPOUND"
xref: KEGG COMPOUND:63958-66-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:29069


[Term]
id: CHEBI:28900
name: N-alkylphthalic monoamide
alt_id: CHEBI:26097
alt_id: CHEBI:13670
alt_id: CHEBI:8175
synonym: "N-alkylphthalic monoamides" EXACT [ChEBI:]
synonym: "phthalylamide" EXACT [UniProt:]
synonym: "Phthalylamide" EXACT [KEGG COMPOUND:]
synonym: "Phthalyl (N substituted) amide" EXACT [KEGG COMPOUND:]
synonym: "C8H6NO3R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06374 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29069

[Term]
id: CHEBI:35484
name: phthalate ester
synonym: "phthalate esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:29069

[Term]
id: CHEBI:34698
name: diethyl phthalate
alt_id: CHEBI:481695
def: "A phthalate ester that has formula C12H14O4." []
synonym: "Phthalsaeurediaethylester" EXACT [ChemIDplus:]
synonym: "Diethyl 1,2-benzenedicarboxylate" EXACT [KEGG COMPOUND:]
synonym: "diethyl benzene-1,2-dicarboxylate" EXACT [ChEBI:]
synonym: "Diethyl phthalate" EXACT [KEGG COMPOUND:]
synonym: "1,2-Benzenedicarboxylic acid, diethyl ester" EXACT [ChemIDplus:]
synonym: "diethyl phthalate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phthalic acid, diethyl ester" EXACT [ChemIDplus:]
synonym: "C12H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1ccccc1C(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLKPEMZONWLCSK-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14175 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-66-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:84-66-2 "CAS Registry Number"
xref: ChemIDplus:84-66-2 "CAS Registry Number"
is_a: CHEBI:35484

[Term]
id: CHEBI:35459
name: diisononyl phthalate
def: "A phthalate ester that has formula C26H42O4." []
synonym: "bis(7-methyloctyl) phthalate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phthalic acid, diisononyl ester" EXACT [ChemIDplus:]
synonym: "Enj 2065" EXACT [ChemIDplus:]
synonym: "1,2-Benzenedicarboxylic acid, diisononyl ester" EXACT [ChemIDplus:]
synonym: "Diisononyl phthalate" EXACT [KEGG COMPOUND:]
synonym: "C26H42O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBGGXOJOCNVPFY-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15221 "KEGG COMPOUND"
xref: ChemIDplus:28553-12-0 "CAS Registry Number"
xref: KEGG COMPOUND:28553-12-0 "CAS Registry Number"
is_a: CHEBI:35484

[Term]
id: CHEBI:17747
name: bis(2-ethylhexyl) phthalate
alt_id: CHEBI:22889
alt_id: CHEBI:13911
alt_id: CHEBI:3116
def: "A phthalate ester that has formula C24H38O4." []
synonym: "Di(2-ethylhexyl)phthalate" EXACT [ChemIDplus:]
synonym: "DEHP" EXACT [ChemIDplus:]
synonym: "Diethylhexyl phthalate" EXACT [ChemIDplus:]
synonym: "Di-sec-octyl phthalate" EXACT [ChemIDplus:]
synonym: "bis(2-ethylhexyl) phthalate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(2-ethylhexyl)phthalate" EXACT [UniProt:]
synonym: "Bis(2-ethylhexyl)phthalate" EXACT [KEGG COMPOUND:]
synonym: "Dioctyl phthalate" EXACT [KEGG COMPOUND:]
synonym: "C24H38O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJQHLKABXJIVAM-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:117-81-7 "CAS Registry Number"
xref: KEGG COMPOUND:117-81-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03690 "KEGG COMPOUND"
is_a: CHEBI:35484

[Term]
id: CHEBI:17243
name: mono(2-ethylhexyl) phthalate
alt_id: CHEBI:11575
alt_id: CHEBI:1094
def: "A phthalate ester that has formula C16H22O4." []
synonym: "monoethylhexyl phthalate" EXACT [ChemIDplus:]
synonym: "phthalic acid, 2-ethylhexyl ester" EXACT [ChemIDplus:]
synonym: "2-(2-ethylhexyloxycarbonyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mono-2-ethylhexyl phthalate" EXACT [ChemIDplus:]
synonym: "2-([(2-ethylhexyl)oxy]carbonyl)benzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-benzenedicarboxylic acid, mono(2-ethylhexyl) ester" EXACT [NIST Chemistry WebBook:]
synonym: "mono(2-ethylhexyl)phthalate" EXACT [ChemIDplus:]
synonym: "2-ethylhexyl hydrogen phthalate" EXACT [ChemIDplus:]
synonym: "(2-ethylhexyl) hydrogen phthalate" EXACT [ChemIDplus:]
synonym: "MEHP" EXACT [NIST Chemistry WebBook:]
synonym: "mono-(2-ethylhexyl)phthalate" EXACT [ChemIDplus:]
synonym: "2-ethylhexyl phthalate" EXACT [UniProt:]
synonym: "2-Ethylhexyl phthalate" EXACT [KEGG COMPOUND:]
synonym: "C16H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(CC)COC(=O)c1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJDSLBVSSOQSLW-HCKMINDGCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4376-20-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:4376-20-9 "CAS Registry Number"
xref: Beilstein:3206630 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03343 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "terephthalic acid" EXACT [IUPAC:]
synonym: "para-benzenedicarboxylic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C8H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKEYFWRCBNTPAC-FLKJISBTCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100-21-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-21-0 "CAS Registry Number"
xref: Gmelin:50561 "Gmelin Registry Number"
xref: Beilstein:1909333 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06337 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-21-0 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "meta-benzenedicarboxylic acid" EXACT [ChEBI:]
synonym: "IPA" RELATED [NIST Chemistry WebBook:]
synonym: "C8H6O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQVIHTHCMHWDBS-FLKJISBTCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121-91-5 "CAS Registry Number"
xref: Beilstein:1909332 "Beilstein Registry Number"
xref: Gmelin:27618 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:121-91-5 "CAS Registry Number"
is_a: CHEBI:26094
relationship: is_conjugate_acid_of CHEBI:30804

[Term]
id: CHEBI:19643
name: 2-hydroxyisophthalic acid
relationship: has_functional_parent CHEBI:30802

[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" EXACT [ChemIDplus:]
synonym: "3-Cyanobenzonitrile" EXACT [ChemIDplus:]
synonym: "1,3-Benzenedicarbonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "Isophthalodinitrile" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Dicyanobenzene" EXACT [ChemIDplus:]
synonym: "IPN" RELATED [NIST Chemistry WebBook:]
synonym: "C8H4N2" RELATED FORMULA [ChemIDplus:]
synonym: "N#Cc1cccc(c1)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LAQPNDIUHRHNCV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:626-17-5 "CAS Registry Number"
xref: Beilstein:2038364 "Beilstein Registry Number"
xref: ChemIDplus:626-17-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30802
is_a: CHEBI:18379

[Term]
id: CHEBI:3639
name: chlorothalonil
alt_id: CHEBI:588115
def: "An organochlorine compound that has formula C8Cl4N2." []
synonym: "m-Tetrachlorophthalonitrile" EXACT [ChemIDplus:]
synonym: "2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5,6-Tetrachloro-3-cyanobenzonitrile" EXACT [ChemIDplus:]
synonym: "1,3-Dicyanotetrachlorobenzene" EXACT [ChemIDplus:]
synonym: "Daconil" EXACT [KEGG COMPOUND:]
synonym: "m-TCPN" EXACT [ChemIDplus:]
synonym: "meta-TCPN" EXACT [ChemIDplus:]
synonym: "meta-Tetrachlorophthalodinitrile" EXACT [ChemIDplus:]
synonym: "Chlorothalonil" EXACT [KEGG COMPOUND:]
synonym: "Tetrachloroisophthalonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8Cl4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRQQGFGUEAVUIL-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1897-45-6 "CAS Registry Number"
xref: Beilstein:1978326 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11037 "KEGG COMPOUND"
xref: KEGG COMPOUND:1897-45-6 "CAS Registry Number"
relationship: has_role CHEBI:24127
relationship: has_functional_parent CHEBI:38218
is_a: CHEBI:36683

[Term]
id: CHEBI:36194
name: cyclohexadienedicarboxylic acid
synonym: "cyclohexadienedicarboxylic acids" EXACT [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:10828
alt_id: CHEBI:18573
alt_id: CHEBI:12796
alt_id: CHEBI:23295
alt_id: CHEBI:10892
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" EXACT [KEGG COMPOUND:]
synonym: "cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" EXACT [KEGG COMPOUND:]
synonym: "Terephthalate-1,2-cis-dihydrodiol" EXACT [KEGG COMPOUND:]
synonym: "(3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate" EXACT [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" EXACT [ChEBI:]
synonym: "cis-4,5-dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate" EXACT [ChEBI:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKFMEOHAOCKDOL-BQUQRSRJDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06318 "KEGG COMPOUND"
xref: KEGG COMPOUND:161578-47-8 "CAS Registry Number"
xref: ChEBI:c0185 "UM-BBD compID"
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:10476
alt_id: CHEBI:12804
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-1(6),2-diene-1,2-dicarboxylate" EXACT [KEGG COMPOUND:]
synonym: "Phthalate-4,5-cis-dihydrodiol" EXACT [KEGG COMPOUND:]
synonym: "cis-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid" EXACT [UniProt:]
synonym: "C8H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=C(C(O)=O)C(=C[C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFSRJRFDIILHFC-NPUDTICVDY" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0182 "UM-BBD compID"
xref: KEGG COMPOUND:C04783 "KEGG COMPOUND"
xref: KEGG COMPOUND:130073-64-2 "CAS Registry Number"
is_a: CHEBI:36194


[Term]
id: CHEBI:36197
name: pyrandicarboxylic acid
synonym: "pyrandicarboxylic acids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRMXCPVFSJVVCA-FLKJISBTCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03671 "KEGG COMPOUND"
is_a: CHEBI:36197


[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" EXACT [ChEBI:]
synonym: "alphaomega-dicarboxylic acid" EXACT [UniProt:]
synonym: "alpha,omega-Dicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha(omega)-Dicarboxylic acid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04025 "KEGG COMPOUND"
is_a: CHEBI:35692

[Term]
id: CHEBI:37555
name: omega-carboxyacyl-CoA
alt_id: CHEBI:10614
alt_id: CHEBI:13782
alt_id: CHEBI:25688
relationship: has_functional_parent CHEBI:28383
is_a: CHEBI:17984

[Term]
id: CHEBI:41865
name: sebacic acid
alt_id: CHEBI:9071
alt_id: CHEBI:41860
def: "An alpha,omega-dicarboxylic acid that has formula C10H18O4." []
synonym: "1,10-decanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Sebacinsaeure" EXACT [ChEBI:]
synonym: "Decanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "decanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sebacic acid" EXACT [KEGG COMPOUND:]
synonym: "SEBACIC ACID" EXACT [MSDchem:]
synonym: "C10H18O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMXRPHRNRROMY-KZZMUEETCR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01170006 "LIPID MAPS instance"
xref: Gmelin:102423 "Gmelin Registry Number"
xref: KEGG COMPOUND:111-20-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:111-20-6 "CAS Registry Number"
xref: ChemIDplus:111-20-6 "CAS Registry Number"
xref: ChemIDplus:1210591 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08277 "KEGG COMPOUND"
xref: MSDchem:DEC "MSDchem"
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
alt_id: CHEBI:102885
def: "An alpha,omega-dicarboxylic acid that has formula C3H4O4." []
synonym: "HOOC-CH2-COOH" EXACT [IUPAC:]
synonym: "H2malo" EXACT [IUPAC:]
synonym: "propanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "Malonic acid" EXACT [KEGG COMPOUND:]
synonym: "MALONIC ACID" EXACT [MSDchem:]
synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/f/h4,6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFOBLEOULBTSOW-CVXXDPDJCU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01170041 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:141-82-2 "CAS Registry Number"
xref: Beilstein:1751370 "Beilstein Registry Number"
xref: Gmelin:2550 "Gmelin Registry Number"
xref: ChemIDplus:141-82-2 "CAS Registry Number"
xref: KEGG COMPOUND:141-82-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00383 "KEGG COMPOUND"
xref: MSDchem:MLA "MSDchem"
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:1163
alt_id: CHEBI:5808
alt_id: CHEBI:26851
def: "A dicarboxylic acid that has formula C3H4O5." []
synonym: "2-hydroxypropanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "hydroxypropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Tartronic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxymalonic acid" EXACT [KEGG COMPOUND:]
synonym: "Tartronic acid" EXACT [KEGG COMPOUND:]
synonym: "Hydroxymalonic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROBFUDYVXSDBQM-AOTPWWKUCB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:80-69-3 "CAS Registry Number"
xref: ChemIDplus:80-69-3 "CAS Registry Number"
xref: Beilstein:1209791 "Beilstein Registry Number"
xref: Gmelin:82430 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02500 "KEGG COMPOUND"
xref: KEGG COMPOUND:C02287 "KEGG COMPOUND"
xref: KEGG COMPOUND:80-69-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30794
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
synonym: "2-methylmalonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "methylpropanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "METHYLMALONIC ACID" EXACT [MSDchem:]
synonym: "Methylmalonic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIYVHBGGAOATLY-AOTPWWKUCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:50008 "Gmelin Registry Number"
xref: ChemIDplus:516-05-2 "CAS Registry Number"
xref: Beilstein:1756084 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:516-05-2 "CAS Registry Number"
xref: MSDchem:DXX "MSDchem"
xref: KEGG COMPOUND:516-05-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02170 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30794
relationship: is_conjugate_acid_of CHEBI:30861

[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" EXACT [ChEBI:]
synonym: "2-aryl-2-methylmalonic acid" EXACT [UniProt:]
synonym: "2-Aryl-2-methylmalonate" EXACT [KEGG COMPOUND:]
synonym: "C4H5O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC([*])(C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06388 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30860
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIWBCMGFBNMOMY-KZZMUEETCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1961064 "Beilstein Registry Number"
is_a: CHEBI:15849

[Term]
id: CHEBI:6047
name: isoprothiolane
alt_id: CHEBI:147984
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" EXACT [NIST Chemistry WebBook:]
synonym: "diisopropyl 2-(1,3-dithiolan-2-ylidene)malonate" EXACT [NIST Chemistry WebBook:]
synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate" EXACT [ChemIDplus:]
synonym: "Isoprothiolane" EXACT [KEGG COMPOUND:]
synonym: "diisopropyl 1,3-dithiolan-2-ylidenemalonate" EXACT [IUPAC:]
synonym: "C12H18O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFHLMYOGRXOCSL-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11111 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:50512-35-1 "CAS Registry Number"
xref: ChemIDplus:50512-35-1 "CAS Registry Number"
xref: KEGG COMPOUND:50512-35-1 "CAS Registry Number"
xref: ChemIDplus:2128528 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:38079
relationship: has_functional_parent CHEBI:30794
is_a: CHEBI:38083
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:24852
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" EXACT [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" EXACT [IUPAC:]
synonym: "diisopropyl (1-oxido-1,3-dithiolan-2-ylidene)malonate" EXACT [ChEBI:]
synonym: "bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioate 5-oxide" EXACT [ChemIDplus:]
synonym: "C12H18O5S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFQQZUBSEINSSR-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11112 "KEGG COMPOUND"
xref: Beilstein:4321780 "Beilstein Registry Number"
xref: KEGG COMPOUND:52303-69-2 "CAS Registry Number"
xref: ChemIDplus:52303-69-2 "CAS Registry Number"
is_a: CHEBI:35813
relationship: has_functional_parent CHEBI:6047

[Term]
id: CHEBI:33186
name: malononitrile
def: "A nitrile that has formula C3H2N2." []
synonym: "dicyanomethane" EXACT [NIST Chemistry WebBook:]
synonym: "dicyanmethane" EXACT [ChemIDplus:]
synonym: "propanedinitrile" EXACT [NIST Chemistry WebBook:]
synonym: "malononitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Malonsaeuredinitril" EXACT [ChEBI:]
synonym: "C3H2N2" RELATED FORMULA [ChEBI:]
synonym: "N#CCC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2N2/c4-2-1-3-5/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUONGYYJJVDODC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:1303 "Gmelin Registry Number"
xref: Beilstein:773697 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:109-77-3 "CAS Registry Number"
xref: ChemIDplus:109-77-3 "CAS Registry Number"
is_a: CHEBI:18379
relationship: has_functional_parent CHEBI:30794

[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" EXACT [IUPAC:]
synonym: "C3HN3" RELATED FORMULA [ChEBI:]
synonym: "[H]N=C(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3HN3/c4-1-3(6)2-5/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKUHPXMDZYYZBQ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2425166 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:33186
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" EXACT [ChEBI:]
synonym: "malonate" EXACT [ChEBI:]
synonym: "malonate esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:30794

[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" EXACT [KEGG COMPOUND:]
synonym: "Malonuric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/f/h6,8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCUUMUFWVSUBOL-MPYHBEDNCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:7525991 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15607 "KEGG COMPOUND"
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:58775
relationship: has_functional_parent CHEBI:30794

[Term]
id: CHEBI:30832
name: adipic acid
alt_id: CHEBI:22268
alt_id: CHEBI:2489
alt_id: CHEBI:285197
def: "An alpha,omega-dicarboxylic acid that has formula C6H10O4." []
synonym: "hexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-butanedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "adipinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Adipinsaeure" EXACT [ChEBI:]
synonym: "adipic acid" EXACT [IUPAC:]
synonym: "1,6-hexanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNLRTRBMVRJNCN-AUDIXQRPCS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01170048 "LIPID MAPS instance"
xref: Gmelin:3166 "Gmelin Registry Number"
xref: ChemIDplus:124-04-9 "CAS Registry Number"
xref: Beilstein:1209788 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:124-04-9 "CAS Registry Number"
xref: KEGG COMPOUND:124-04-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06104 "KEGG COMPOUND"
is_a: CHEBI:28383
relationship: is_conjugate_acid_of CHEBI:30833

[Term]
id: CHEBI:17023
name: 2-hydroxyadipic acid
alt_id: CHEBI:11590
alt_id: CHEBI:19627
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" EXACT [ChemIDplus:]
synonym: "2-hydroxyadipic acid" EXACT [UniProt:]
synonym: "2-Hydroxyadipate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTTXIFWBPRRYOG-PSPNOWEWCS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01170049 "LIPID MAPS instance"
xref: ChemIDplus:18294-85-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02360 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30832
is_a: CHEBI:50263


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTTXIFWBPRRYOG-IUHXBNEWDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:11180761 "Beilstein Registry Number"
is_a: CHEBI:17023
relationship: is_conjugate_acid_of CHEBI:55543

[Term]
id: CHEBI:34528
name: adipoyl-CoA
synonym: "5-Carboxypentanoyl-CoA" EXACT [KEGG COMPOUND:]
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" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,36,42-43,45,47H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPNAEHGLBRRCGL-LQEHEBCCDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14143 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30832
relationship: has_functional_parent CHEBI:27540

[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" EXACT [UniProt:]
synonym: "cis-3,4-dehydroadipyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,36,42-43,45,47H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYSXESTVCZRDBA-RTTOJWSEDO" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:34528
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" EXACT [ChEBI:]
synonym: "3,4-dehydroadipyl-CoA semialdehyde" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,41-42,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTYJHFRYROLBDM-WBYMEDIBDL" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:34528
relationship: is_conjugate_acid_of CHEBI:58787
is_a: CHEBI:27773

[Term]
id: CHEBI:49295
name: trans-2,3-didehydroadipoyl-CoA
synonym: "trans-3,4-dehydroadipyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,36,42-43,45,47H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFXICKRXPZTFPB-JKSMPWQWDT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:34528

[Term]
id: CHEBI:49303
name: 2-hydroxyadipoyl-CoA
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: "beta-hydroxyadipyl-CoA" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,37,43-44,46,48H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZNDBGBQXVQBCM-OYZWFHLYDT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:34528

[Term]
id: CHEBI:49304
name: 2-hydroxyadipoyl-CoA lactone
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: "beta-hydroxyadipyl-CoA lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,41-42,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTLIHRNVJLBCQK-UVTWPZSRDH" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:34528

[Term]
id: CHEBI:37440
name: 3-oxoadipic acid
synonym: "3-Oxoadipic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Oxoadipic acid" EXACT [ChemIDplus:]
synonym: "3-oxohexanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Ketoadipic acid" EXACT [ChemIDplus:]
synonym: "C6H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTGHRDFWYQHVFW-PSPNOWEWCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:689-31-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00846 "KEGG COMPOUND"
xref: Beilstein:1775833 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30832
relationship: is_conjugate_acid_of CHEBI:15775

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,37,43-44,46,48H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKKKAAPGXHWXOO-VTGXGZCQDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02232 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37440
relationship: is_conjugate_acid_of CHEBI:57348
is_a: CHEBI:15489
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:9300
name: suberic acid
def: "An alpha,omega-dicarboxylic acid that has formula C8H14O4." []
synonym: "hexamethylenedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "octanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cork acid" EXACT [KEGG COMPOUND:]
synonym: "Octanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "1,8-Octanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "Korksaeure" EXACT [ChEBI:]
synonym: "1,6-dicarboxyhexane" EXACT [NIST Chemistry WebBook:]
synonym: "Suberinsaeure" EXACT [ChEBI:]
synonym: "1,6-Hexanedicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "octane-1,8-dioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Oktandisaeure" EXACT [ChEBI:]
synonym: "Suberic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYFQFVWCELRYAO-FLKJISBTCW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:505-48-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08278 "KEGG COMPOUND"
xref: ChemIDplus:505-48-6 "CAS Registry Number"
xref: Beilstein:1210161 "Beilstein Registry Number"
xref: KEGG COMPOUND:505-48-6 "CAS Registry Number"
xref: LIPID MAPS:LMFA01170001 "LIPID MAPS instance"
is_a: CHEBI:28383

[Term]
id: CHEBI:48131
name: azelaic acid
alt_id: CHEBI:330691
alt_id: CHEBI:40912
alt_id: CHEBI:2949
def: "An alpha,omega-dicarboxylic acid that has formula C9H16O4." []
synonym: "Azelex" EXACT BRAND_NAME [DrugBank:]
synonym: "Skinoren" EXACT BRAND_NAME [DrugBank:]
synonym: "Finacea" EXACT BRAND_NAME [DrugBank:]
synonym: "AZELAIC ACID" EXACT [MSDchem:]
synonym: "n-nonanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "acide azelaique" EXACT [ChemIDplus:]
synonym: "1,7-dicarboxyheptane" EXACT [NIST Chemistry WebBook:]
synonym: "1,9-nonanedioic acid" EXACT [ChemIDplus:]
synonym: "nonanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "anchoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "acidum azelaicum" EXACT [ChemIDplus:]
synonym: "Azelaic acid" EXACT [KEGG COMPOUND:]
synonym: "1,7-Heptanedicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Azelainsaeure" EXACT [ChEBI:]
synonym: "Nonandisaeure" EXACT [ChEBI:]
synonym: "lepargylic acid" EXACT [ChemIDplus:]
synonym: "Nonanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H16O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDJRBEYXGGNYIS-QIQUEDJNCR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00548 "DrugBank"
xref: LIPID MAPS:LMFA01170054 "LIPID MAPS instance"
xref: KEGG DRUG:D03034 "KEGG DRUG"
xref: MSDchem:AZ1 "MSDchem"
xref: KEGG COMPOUND:C08261 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:123-99-9 "CAS Registry Number"
xref: ChemIDplus:123-99-9 "CAS Registry Number"
xref: Gmelin:261342 "Gmelin Registry Number"
xref: ChemIDplus:1101094 "Beilstein Registry Number"
xref: KEGG COMPOUND:123-99-9 "CAS Registry Number"
relationship: has_role CHEBI:33282
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" EXACT [ChemIDplus:]
synonym: "decamethylenedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Dodecanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "1,10-dicarboxydecane" EXACT [ChemIDplus:]
synonym: "dodecanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,12-dodecanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C12H22O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVIDDXQYHWJXFK-YENFCIRVCW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:693-23-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA01170009 "LIPID MAPS instance"
xref: ChemIDplus:693-23-2 "CAS Registry Number"
xref: Beilstein:1782580 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02678 "KEGG COMPOUND"
xref: Gmelin:261693 "Gmelin Registry Number"
xref: KEGG COMPOUND:693-23-2 "CAS Registry Number"
is_a: CHEBI:28383

[Term]
id: CHEBI:17859
name: glutaric acid
alt_id: CHEBI:43097
alt_id: CHEBI:24330
alt_id: CHEBI:5434
def: "An alpha,omega-dicarboxylic acid that has formula C5H8O4." []
synonym: "1,5-pentanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutarsaeure" EXACT [ChEBI:]
synonym: "GLUTARIC ACID" EXACT [MSDchem:]
synonym: "1,3-Propanedicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Pentanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "Glutaric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFCQEDHGNNZCLN-HJYFZBQUCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:26809 "Gmelin Registry Number"
xref: Beilstein:1209725 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01170046 "LIPID MAPS instance"
xref: ChemIDplus:110-94-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-94-1 "CAS Registry Number"
xref: MSDchem:GUA "MSDchem"
xref: KEGG COMPOUND:110-94-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00489 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:35907
is_a: CHEBI:28383

[Term]
id: CHEBI:17084
name: 2-hydroxyglutaric acid
alt_id: CHEBI:1160
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-AUDIXQRPCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2889-31-8 "CAS Registry Number"
xref: Beilstein:1723805 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02630 "KEGG COMPOUND"
xref: KEGG COMPOUND:2889-31-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17859
relationship: is_conjugate_acid_of CHEBI:36149

[Term]
id: CHEBI:32796
name: (R)-2-hydroxyglutaric acid
alt_id: CHEBI:339
alt_id: CHEBI:310
alt_id: CHEBI:18651
def: "A 2-hydroxyglutaric acid that has formula C5H8O5." []
synonym: "(2R)-2-hydroxypentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Hydroxyglutarate" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Hydroxyglutarate" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-VCKMXKKJDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723806 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02911 "KEGG COMPOUND"
xref: KEGG COMPOUND:C01087 "KEGG COMPOUND"
is_a: CHEBI:17084
relationship: is_enantiomer_of CHEBI:32797

[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" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWXBTNAVRSUOJR-IQTGVIGADP" EXACT InChIKey [ChEBI:]
xref: Gmelin:1218919 "Gmelin Registry Number"
xref: Beilstein:1723807 "Beilstein Registry Number"
xref: KEGG COMPOUND:13095-48-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03196 "KEGG COMPOUND"
is_a: CHEBI:17084
relationship: is_enantiomer_of CHEBI:32796

[Term]
id: CHEBI:28578
name: 2-hydroxyglutaryl-CoA
alt_id: CHEBI:19639
alt_id: CHEBI:1161
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,36,42-43,45,47H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITRSBJZNLOYNNR-IKAGLZFGDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03058 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15524
relationship: has_functional_parent CHEBI:17084

[Term]
id: CHEBI:24326
name: glutaramic acid
synonym: "glutaramic acid" EXACT [ChemIDplus:]
synonym: "4-carbamoylbutanoic acid" EXACT [IUPAC:]
synonym: "5-amino-5-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(aminocarbonyl)butanoic acid" EXACT [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)/f/h8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTFMAONWNTUZEW-BTWXMGOJCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25335-74-4 "CAS Registry Number"
xref: Beilstein:1759038 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17859
relationship: is_conjugate_acid_of CHEBI:35908

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/f/h9H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=COJBGNAUUSNXHX-KYDDBTJZCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2354281 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00940 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:24326
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO4/c1-7-5(9)3-2-4(8)6(10)11/h2-3H2,1H3,(H,7,9)(H,10,11)/f/h7,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOIJYNHJLPUMNX-BVBTXPNWCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03623 "KEGG COMPOUND"
xref: Beilstein:1776489 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30882
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/f/h8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGKYJAWJZICPEX-BTWXMGOJCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1766302 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05572 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:24326
is_a: CHEBI:35950
relationship: is_conjugate_acid_of CHEBI:27467

[Term]
id: CHEBI:17207
name: 2-methylideneglutaric acid
alt_id: CHEBI:11621
alt_id: CHEBI:1205
alt_id: CHEBI:19699
synonym: "2-methylidenepentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylideneglutaric acid" EXACT [UniProt:]
synonym: "2-Methyleneglutarate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(=C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWNNYYIZGGDCHS-AUDIXQRPCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02930 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17859


[Term]
id: CHEBI:16831
name: 3-hydroxy-3-methylglutaric acid
alt_id: CHEBI:18746
alt_id: CHEBI:1524
alt_id: CHEBI:11044
alt_id: CHEBI:174669
alt_id: CHEBI:391
alt_id: CHEBI:20043
alt_id: CHEBI:43804
synonym: "meglutol" EXACT [ChemIDplus:]
synonym: "beta-hydroxy-beta-methylglutaric acid" EXACT [ChEBI:]
synonym: "3-hydroxy-3-methylpentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Meglutol" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-3-methylpentanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Hydroxy-beta-methylglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "Dicrotalic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxy-3-methylglutaric acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-Meglutol" EXACT [KEGG COMPOUND:]
synonym: "3-HYDROXY-3-METHYL-GLUTARIC ACID" EXACT [MSDchem:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPOAOTPXWNWTSH-AUDIXQRPCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:503-49-1 "CAS Registry Number"
xref: Beilstein:1769194 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03761 "KEGG COMPOUND"
xref: KEGG COMPOUND:503-49-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04032 "KEGG COMPOUND"
xref: MSDchem:MAH "MSDchem"
relationship: is_conjugate_acid_of CHEBI:30920
relationship: has_functional_parent CHEBI:17859

[Term]
id: CHEBI:11814
name: 3-hydroxy-3-methylglutaryl-CoA
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: "S-(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,36,43-44,46,48H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CABVTRNMFUVUDM-AKTBXKAJDC" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15524
relationship: has_functional_parent CHEBI:16831

[Term]
id: CHEBI:15467
name: (S)-3-hydroxy-3-methylglutaryl-CoA
alt_id: CHEBI:18747
alt_id: CHEBI:392
alt_id: CHEBI:11045
def: "A 3-hydroxy-3-methylglutaryl-CoA that has formula C27H44N7O20P3S." []
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: "(S)-3-Hydroxy-3-methylglutaryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Hydroxymethylglutaryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "HMG-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-3-methylglutaryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Hydroxymethylglutaroyl coenzyme A" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,36,43-44,46,48H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CABVTRNMFUVUDM-XVUKJMJADE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1553-55-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00356 "KEGG COMPOUND"
is_a: CHEBI:11814

[Term]
id: CHEBI:15524
name: glutaryl-CoA
alt_id: CHEBI:24332
alt_id: CHEBI:14326
alt_id: CHEBI:5436
def: "The S-glutaryl derivative of coenzyme A." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,35,41-42,44,46H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYKWLIJQEHRDNH-CBSAODNRDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0222 "UM-BBD compID"
xref: KEGG COMPOUND:103192-48-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00527 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:17859
relationship: is_conjugate_acid_of CHEBI:57378
is_a: CHEBI:17984

[Term]
id: CHEBI:47236
name: (2S)-2-(3-\{2-bromo-5-[(2,4-diaminopyrimidin-1-ium-5-yl)methyl]-3-methoxyphenoxy\}propyl)pentanedioate
relationship: has_functional_parent CHEBI:17859
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMUKFRCHLYPKSR-PSPNOWEWCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16159 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17859
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c7-3-4(6(10)11)1-2-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-PSPNOWEWCO" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17859
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-ZEACDCQADI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16390 "KEGG COMPOUND"
is_a: CHEBI:49077
relationship: is_enantiomer_of CHEBI:49078

[Term]
id: CHEBI:49078
name: (R)-2-hydroxymethylglutaric acid
def: "A 2-hydroxymethylglutaric acid that has formula C6H10O5." []
synonym: "(2R)-2-(hydroxymethyl)pentanedioic acid" EXACT [ChEBI:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPQIPNORJZZYPV-IUHXBNEWDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49077
relationship: is_enantiomer_of CHEBI:49076

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXAHNKVDGAGBNU-CUNNJMNPCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:24079
relationship: has_functional_parent CHEBI:17859

[Term]
id: CHEBI:28791
name: isoglutamic acid
alt_id: CHEBI:6018
alt_id: CHEBI:24896
def: "A 1,5-dicarboxylic acid compound having a 3-amino substituent." []
synonym: "3-Aminoglutarate" EXACT [ChemIDplus:]
synonym: "beta-Glutamic acid" EXACT [ChemIDplus:]
synonym: "beta-Aminoglutaric acid" EXACT [ChemIDplus:]
synonym: "3-Aminoglutaric acid" EXACT [ChemIDplus:]
synonym: "3-aminopentanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoglutamate" EXACT [KEGG COMPOUND:]
synonym: "3-Aminopentanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "Isoglutamic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBJIPMIXTXKYLZ-AUDIXQRPCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1948-48-7 "CAS Registry Number"
xref: Beilstein:1765430 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05574 "KEGG COMPOUND"
is_a: CHEBI:35692
relationship: has_functional_parent CHEBI:17859

[Term]
id: CHEBI:15741
name: succinic acid
alt_id: CHEBI:22943
alt_id: CHEBI:116740
alt_id: CHEBI:45639
alt_id: CHEBI:9304
alt_id: CHEBI:26807
def: "An alpha,omega-dicarboxylic acid that has formula C4H6O4." []
synonym: "Butandisaeure" EXACT [ChemIDplus:]
synonym: "butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-ethanedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "asuccin" EXACT [NIST Chemistry WebBook:]
synonym: "Bernsteinsaeure" EXACT [ChEBI:]
synonym: "acide butanedioique" EXACT [ChEBI:]
synonym: "acidum succinicum" EXACT [ChemIDplus:]
synonym: "HOOC-CH2-CH2-COOH" EXACT [IUPAC:]
synonym: "spirit of amber" EXACT [ChEBI:]
synonym: "acide succinique" EXACT [ChEBI:]
synonym: "succinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amber acid" EXACT [NIST Chemistry WebBook:]
synonym: "SUCCINIC ACID" EXACT [MSDchem:]
synonym: "Ethylenesuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "Succinic acid" EXACT [KEGG COMPOUND:]
synonym: "Butanedionic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDYFGRWQOYBRFD-AOTPWWKUCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1754069 "Beilstein Registry Number"
xref: ChemIDplus:110-15-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-15-6 "CAS Registry Number"
xref: LIPID MAPS:LMFA01170043 "LIPID MAPS instance"
xref: Gmelin:2785 "Gmelin Registry Number"
xref: MSDchem:SIN "MSDchem"
xref: KEGG COMPOUND:C00042 "KEGG COMPOUND"
xref: KEGG COMPOUND:110-15-6 "CAS Registry Number"
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:972
alt_id: CHEBI:11475
alt_id: CHEBI:19412
alt_id: CHEBI:11472
synonym: "2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Hydroxymethyl)-3-(acetamidomethylene)succinate" EXACT [KEGG COMPOUND:]
synonym: "2-(Acetamidomethylene)-3-(hydroxymethyl)succinate" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC=C(C(CO)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHXUWJPOOLFBAP-CDHHYDOJCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04690 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
relationship: is_conjugate_acid_of CHEBI:19418

[Term]
id: CHEBI:16253
name: 2-(acetamidomethylidene)succinic acid
alt_id: CHEBI:19413
alt_id: CHEBI:970
alt_id: CHEBI:11473
synonym: "2-(acetamidomethylidene)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Acetamidomethylene)succinate" EXACT [KEGG COMPOUND:]
synonym: "2-(acetamidomethylene)succinic acid" EXACT [UniProt:]
synonym: "C7H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N\\C=C(\\CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPBSBMPDIRRVGP-YAOSOEQODP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01215 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741


[Term]
id: CHEBI:16093
name: 2-methylene-3-methylsuccinic acid
alt_id: CHEBI:14601
alt_id: CHEBI:19698
alt_id: CHEBI:11620
alt_id: CHEBI:6878
synonym: "2-methyl-3-methylidenebutanedoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylitaconate" EXACT [KEGG COMPOUND:]
synonym: "2-Methylene-3-methylsuccinate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(=C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZFHMLDRUVYBGK-AUDIXQRPCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02295 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741


[Term]
id: CHEBI:16054
name: 2-benzylsuccinic acid
alt_id: CHEBI:22751
alt_id: CHEBI:3059
alt_id: CHEBI:13891
alt_id: CHEBI:349104
def: "A dicarboxylic acid that has formula C11H12O4." []
synonym: "beta-carboxybenzenebutanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(phenylmethyl)butanedioic acid" EXACT [ChemIDplus:]
synonym: "benzylsuccinic acid" EXACT [ChemIDplus:]
synonym: "2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-benzylsuccinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "D,L-Benzylsuccinic Acid" EXACT [KEGG COMPOUND:]
synonym: "Benzylsuccinate" EXACT [KEGG COMPOUND:]
synonym: "2-benzylsuccinic acid" EXACT [UniProt:]
synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTOFKXZQQDSVFH-ROUYVKNBCD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:884-33-3 "CAS Registry Number"
xref: Beilstein:1966188 "Beilstein Registry Number"
xref: ChemIDplus:884-33-3 "CAS Registry Number"
xref: KEGG COMPOUND:884-33-3 "CAS Registry Number"
xref: ChEBI:c0340 "UM-BBD compID"
xref: KEGG COMPOUND:C09816 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741

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
alt_id: CHEBI:532477
def: "The (R)-enantiomer of 2-benzylsuccinic acid." []
synonym: "L-BENZYLSUCCINIC ACID" EXACT [MSDchem:]
synonym: "(2R)-2-benzylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-benzylsuccinate" RELATED [UniProt:]
synonym: "(2R)-2-benzylsuccinic acid" EXACT [IUPAC:]
synonym: "C11H12O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@@H](Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTOFKXZQQDSVFH-KNTOOZOQDL" EXACT InChIKey [ChEBI:]
xref: MSDchem:BZS "MSDchem"
xref: Beilstein:3203120 "Beilstein Registry Number"
is_a: CHEBI:16054

[Term]
id: CHEBI:17040
name: (carboxymethoxy)succinic acid
alt_id: CHEBI:3409
alt_id: CHEBI:23032
alt_id: CHEBI:13946
def: "A tricarboxylic acid that has formula C6H8O7." []
synonym: "2-(carboxymethoxy)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Carboxymethoxy) succinic acid" EXACT [KEGG COMPOUND:]
synonym: "Carboxymethyloxysuccinate" EXACT [KEGG COMPOUND:]
synonym: "(carboxymethoxy)succinic acid" EXACT [UniProt:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COC(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIOXZGOUEYHNBF-CUNNJMNPCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03600 "KEGG COMPOUND"
xref: KEGG COMPOUND:38945-27-6 "CAS Registry Number"
is_a: CHEBI:27093
relationship: has_functional_parent CHEBI:15741


[Term]
id: CHEBI:23711
name: diethyl 2-methyl-3-hydroxysuccinate
is_a: CHEBI:36181
relationship: has_functional_parent CHEBI:15741

[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" EXACT [KEGG COMPOUND:]
synonym: "diethyl (2R,3R)-2-methyl-3-hydroxysuccinate" EXACT [UniProt:]
synonym: "C9H16O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNVUFOXAXGOVFT-RNFRBKRXBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5736901 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04586 "KEGG COMPOUND"
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:351392
alt_id: CHEBI:6074
synonym: "2-methylidenebutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylenesuccinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-propene-1,2-dicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "methylenebutanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "propylenedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Itaconic acid" EXACT [KEGG COMPOUND:]
synonym: "Methylenesuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVHBHZANLOWSRM-HJYFZBQUCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:97-65-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:97-65-4 "CAS Registry Number"
xref: Gmelin:240640 "Gmelin Registry Number"
xref: Beilstein:1759501 "Beilstein Registry Number"
xref: KEGG COMPOUND:97-65-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00490 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
relationship: is_conjugate_acid_of CHEBI:17240

[Term]
id: CHEBI:15919
name: N(6)-(1,2-dicarboxyethyl)-AMP
alt_id: CHEBI:21857
alt_id: CHEBI:12656
alt_id: CHEBI:7405
alt_id: CHEBI:12657
synonym: "N-[9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purin-6-yl]aspartic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-(1,2-dicarboxyethyl)-AMP" EXACT [ChEBI:]
synonym: "Adenylosuccinate" EXACT [KEGG COMPOUND:]
synonym: "Adenylosuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "N6-(1,2-Dicarboxyethyl)-AMP" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20,24,26-27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFBHPPMPBOJXRT-PYFHFPLADJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:19046-78-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03794 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
relationship: has_functional_parent CHEBI:16027

relationship: is_conjugate_acid_of CHEBI:22262

[Term]
id: CHEBI:15900
name: trans-2,3-epoxysuccinic acid
alt_id: CHEBI:10707
alt_id: CHEBI:27044
alt_id: CHEBI:12860
synonym: "rel-(2R,3R)-oxirane-2,3-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2,3-Epoxysuccinate" EXACT [KEGG COMPOUND:]
synonym: "trans-2,3-epoxysuccinate" EXACT [ChEBI:]
synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1O[C@H]1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2-/m1/s1/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCEMCPAKSGRHCN-SAIVAXJCDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03548 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741


[Term]
id: CHEBI:6650
name: malic acid
def: "A 2-hydroxydicarboxylic acid that has formula C4H6O5." []
synonym: "Malic acid" EXACT [KEGG COMPOUND:]
synonym: "Aepfelsaeure" EXACT [ChEBI:]
synonym: "H2mal" EXACT [IUPAC:]
synonym: "apple acid" EXACT [NIST Chemistry WebBook:]
synonym: "hydroxysuccinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Hydroxybutanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxybutanedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-HJYFZBQUCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:3325 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00711 "KEGG COMPOUND"
xref: ChemIDplus:617-48-1 "CAS Registry Number"
xref: Beilstein:1723539 "Beilstein Registry Number"
xref: KEGG COMPOUND:617-48-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:6915-15-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15741
relationship: is_conjugate_acid_of CHEBI:15595
is_a: CHEBI:50263

[Term]
id: CHEBI:30796
name: (R)-malic acid
alt_id: CHEBI:342
alt_id: CHEBI:478556
alt_id: CHEBI:42060
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" EXACT [ChEBI:]
synonym: "(+)-D-malic acid" EXACT [ChEBI:]
synonym: "D-Malic acid" EXACT [KEGG COMPOUND:]
synonym: "2-HYDROXY-SUCCINIC ACID" EXACT [MSDchem:]
synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-UNARHQRYDX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:636-61-3 "CAS Registry Number"
xref: ChemIDplus:636-61-3 "CAS Registry Number"
xref: Beilstein:1723540 "Beilstein Registry Number"
xref: KEGG COMPOUND:636-61-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00497 "KEGG COMPOUND"
xref: MSDchem:DMR "MSDchem"
is_a: CHEBI:6650
relationship: is_conjugate_acid_of CHEBI:15588
relationship: is_enantiomer_of CHEBI:30797

[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" EXACT [ChEBI:]
synonym: "(2S)-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-malic acid" EXACT [ChEBI:]
synonym: "L-Malic acid" EXACT [KEGG COMPOUND:]
synonym: "L-2-Hydroxybutanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "L-Apple acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJEPYKJPYRNKOW-WHFJSZMODN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:97-67-6 "CAS Registry Number"
xref: ChemIDplus:97-67-6 "CAS Registry Number"
xref: Beilstein:1723541 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00149 "KEGG COMPOUND"
xref: KEGG COMPOUND:97-67-6 "CAS Registry Number"
is_a: CHEBI:6650
relationship: is_conjugate_acid_of CHEBI:15589
relationship: is_enantiomer_of CHEBI:30796

[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 having (3S)-3-carboxy-3-hydroxypropanoyl as the S-acyl group." []
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" EXACT [KEGG COMPOUND:]
synonym: "Malyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3-Carboxy-3-hydroxypropionyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39,41-42,44,46H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJQWLHMLMCDAEL-XSPWEIJKDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04348 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30797
relationship: has_functional_parent CHEBI:15517
relationship: is_conjugate_acid_of CHEBI:57317
is_a: CHEBI:15455

[Term]
id: CHEBI:36188
name: malate ester
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:6650

[Term]
id: CHEBI:15584
name: citramalic acid
alt_id: CHEBI:3725
alt_id: CHEBI:23319
synonym: "2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-2-methylsuccinic acid" EXACT [ChEBI:]
synonym: "Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Methylmalic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-Hydroxypyrotartaric acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-hydroxypyrotartaric acid" EXACT [ChEBI:]
synonym: "2-methylmalic acid" EXACT [ChEBI:]
synonym: "citramalic acids" EXACT [ChEBI:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-HJYFZBQUCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2306-22-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00815 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
relationship: is_conjugate_acid_of CHEBI:13997

[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" EXACT [ChEBI:]
synonym: "(2R)-2-hydroxy-2-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alpha-Hydroxypyrotartaric acid" EXACT [KEGG COMPOUND:]
synonym: "(3R)-alpha-Hydroxypyrotartaric acid" EXACT [KEGG COMPOUND:]
synonym: "D-Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "(3R)-Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Methylmalic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-XCKCOVRVDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02612 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "(S)-2-Hydroxy-2-methylsuccinic acid" EXACT [KEGG COMPOUND:]
synonym: "(3S)-Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "(3S)-alpha-Hydroxypyrotartaric acid" EXACT [KEGG COMPOUND:]
synonym: "L-Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Methylmalic acid" EXACT [KEGG COMPOUND:]
synonym: "L-alpha-Hydroxypyrotartaric acid" EXACT [KEGG COMPOUND:]
synonym: "S-alpha-Hydroxypyrotartaric acid" EXACT [KEGG COMPOUND:]
synonym: "S-Citramalic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m0/s1/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFTRTWQBIOMVPK-PYKBPPSDDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08645 "KEGG COMPOUND"
xref: KEGG COMPOUND:6236-09-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02614 "KEGG COMPOUND"
is_a: CHEBI:15584
relationship: is_conjugate_base_of CHEBI:30936

[Term]
id: CHEBI:15590
name: 2,3-dimethylmalic acid
alt_id: CHEBI:889
alt_id: CHEBI:11430
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-Dimethylmalate" EXACT [KEGG COMPOUND:]
synonym: "2,3-dimethylmalic acid" EXACT [UniProt:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C(O)=O)C(C)(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTIIULQJLZEHGZ-AUDIXQRPCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02624 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
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: "A 2,3-dimethylmalic acid that has formula C6H10O5." []
synonym: "(2R,3S)-2-hydroxy-2,3-dimethylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2,3-Dimethylmalate" EXACT [KEGG COMPOUND:]
synonym: "(2R,3S)-2,3-dimethylmalate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTIIULQJLZEHGZ-PDOQDFKZDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03652 "KEGG COMPOUND"
is_a: CHEBI:15590


[Term]
id: CHEBI:15587
name: (R)-3,3-dimethylmalic acid
alt_id: CHEBI:10978
alt_id: CHEBI:18658
alt_id: CHEBI:317
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" EXACT [ChEBI:]
synonym: "(R)-3,3-Dimethylmalate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)([C@@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSAIICDEQGEQBK-XTEGNZJUDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01088 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741


[Term]
id: CHEBI:25312
name: 3-methylmalic acid
def: "A dicarboxylic acid that has formula C5H8O5." []
synonym: "2-hydroxy-3-methylsuccinic acid" EXACT [ChEBI:]
synonym: "2-hydroxy-3-methylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methylmalate" EXACT [ChemIDplus:]
synonym: "C5H8O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-AUDIXQRPCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1773280 "Beilstein Registry Number"
xref: ChemIDplus:608-41-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15741
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:]
xref: Beilstein:5731961 "Beilstein Registry Number"
is_a: CHEBI:25312

[Term]
id: CHEBI:27394
name: D-erythro-3-methylmalic acid
alt_id: CHEBI:478557
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" EXACT [UniProt:]
synonym: "D-erythro-3-Methylmalate" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]([C@@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-YQQCOYHSDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06032 "KEGG COMPOUND"
xref: Beilstein:2413502 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:50787
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-QWFPYANODF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4664208 "Beilstein Registry Number"
is_a: CHEBI:23948
relationship: is_enantiomer_of CHEBI:27394

[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:]
xref: Beilstein:5731960 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C5H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]([C@@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-XTFAJWMIDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5249624 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06031 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28456
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPYQJIHHTGFBLN-VWLPWOFADC" EXACT InChIKey [ChEBI:]
relationship: is_enantiomer_of CHEBI:27736
is_a: CHEBI:26982

[Term]
id: CHEBI:28635
name: 2-isopropylmalic acid
alt_id: CHEBI:11580
alt_id: CHEBI:19667
alt_id: CHEBI:11763
synonym: "3-carboxy-3-hydroxyisocaproic acid" EXACT [ChEBI:]
synonym: "2-hydroxy-2-isopropylsuccinic acid" EXACT [ChEBI:]
synonym: "3-carboxy-3-hydroxy-4-methylpentanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-PSPNOWEWCL" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02504 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:35129
relationship: has_functional_parent CHEBI:15741

[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" EXACT [ChEBI:]
synonym: "(3S)-3-carboxy-3-hydroxyisocaproic acid" EXACT [ChEBI:]
synonym: "(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-carboxy-3-hydroxy-4-methylpentanoic acid" EXACT [ChEBI:]
synonym: "C7H12O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@](O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITYXLXUCSKTJS-BRQQUFLIDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02504 "KEGG COMPOUND"
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:308
alt_id: CHEBI:18648
synonym: "(2R)-2-ethyl-2-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-ethylmalic acid" EXACT [UniProt:]
synonym: "(R)-2-Ethylmalate" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-ethylmalate" EXACT [ChEBI:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@](O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVYGHRNLPUMVBU-QXLMUBPXDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02488 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741


[Term]
id: CHEBI:15591
name: 3-ethylmalic acid
alt_id: CHEBI:11795
alt_id: CHEBI:1501
alt_id: CHEBI:20017
synonym: "2-ethyl-3-hydroxybutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ethylmalate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C(O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUCRENBZZQKFGK-PSPNOWEWCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01989 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741


[Term]
id: CHEBI:28652
name: 2-propylmalic acid
alt_id: CHEBI:19770
alt_id: CHEBI:19771
alt_id: CHEBI:1270
synonym: "2-hydroxy-2-propylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propylmalic acid" EXACT [KEGG COMPOUND:]
synonym: "Malic acid, 2-propyl-" EXACT [KEGG COMPOUND:]
synonym: "2-Propylmalate" EXACT [KEGG COMPOUND:]
synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLURIVUFKOVPER-PSPNOWEWCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05994 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741

[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" EXACT [KEGG COMPOUND:]
synonym: "C7H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@](O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLURIVUFKOVPER-APRHAJLHDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03328 "KEGG COMPOUND"
is_a: CHEBI:28652

[Term]
id: CHEBI:30850
name: 3-propylmalic acid
alt_id: CHEBI:1663
alt_id: CHEBI:20197
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOLHYFQEDPGSHZ-FLKJISBTCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02123 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
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" EXACT [ChEBI:]
synonym: "3-carboxy-2-hydroxy-4-methylpentanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-FLKJISBTCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50263
relationship: is_conjugate_acid_of CHEBI:15592
relationship: has_functional_parent CHEBI:15741

[Term]
id: CHEBI:43468
name: (2R,3S)-3-isopropylmalic acid
alt_id: CHEBI:35122
alt_id: CHEBI:43465
alt_id: CHEBI:478560
def: "A 3-isopropylmalic acid that has formula C7H12O5." []
synonym: "2-D-threo-hydroxy-3-carboxyisocaproic acid" EXACT [ChEBI:]
synonym: "(2R,3S)-2-hydroxy-3-(propan-2-yl)butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S)-2-hydroxy-3-isopropylsuccinic acid" EXACT [ChEBI:]
synonym: "(2R,3S)-3-carboxy-2-hydroxy-4-methylpentanoic acid" EXACT [ChEBI:]
synonym: "C7H12O5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H]([C@@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNQHMTFBUSSBJQ-JZVDKIIODK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35114
relationship: is_conjugate_acid_of CHEBI:35121

[Term]
id: CHEBI:534
name: 1,4-bis(2-ethylhexyl) sulfosuccinate
relationship: has_functional_parent CHEBI:15741
is_a: CHEBI:36181
is_a: CHEBI:47901

[Term]
id: CHEBI:38705
name: thiomalic acid
def: "A dicarboxylic acid that has formula C4H6O4S." []
synonym: "mercaptosuccinic acid" EXACT [ChemIDplus:]
synonym: "2-sulfanylbutanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-thiomalic acid" EXACT [ChemIDplus:]
synonym: "alpha-mercaptosuccinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-mercaptosuccinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "monomercaptosuccinic acid" EXACT [ChemIDplus:]
synonym: "thiomalic acid" EXACT [ChemIDplus:]
synonym: "2-sulfanylsuccinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(S)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-AOTPWWKUCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70-49-5 "CAS Registry Number"
xref: ChemIDplus:1099858 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:70-49-5 "CAS Registry Number"
xref: Gmelin:218084 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:15741
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" EXACT [ChEBI:]
synonym: "C4H6O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@@H](S)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m1/s1/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-RVONBLNBDN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1828749 "Gmelin Registry Number"
xref: Beilstein:1723545 "Beilstein Registry Number"
is_a: CHEBI:38705
relationship: is_enantiomer_of CHEBI:38720

[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" EXACT [ChEBI:]
synonym: "C4H6O4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](S)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJRXVEJTAYWCQJ-UDYUCESTDW" EXACT InChIKey [ChEBI:]
xref: Gmelin:1828750 "Gmelin Registry Number"
xref: Beilstein:1723546 "Beilstein Registry Number"
is_a: CHEBI:38705
relationship: is_enantiomer_of CHEBI:38719

[Term]
id: CHEBI:38722
name: aurothiomalic acid
alt_id: CHEBI:213247
def: "A gold coordination entity that has formula C4H5AuO4S." []
synonym: "1,2-dicarboxyethylsulfanylgold" EXACT IUPAC_NAME [IUPAC:]
synonym: "gold(1+) 1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "aurothiomalate" EXACT [ChemIDplus:]
synonym: "mercaptobutanedioic acid, monogold(1+) salt" EXACT [ChemIDplus:]
synonym: "(1,2-dicarboxyethylthio)gold" EXACT [ChEBI:]
synonym: "1,2-dicarboxyethanethiolatogold(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(S[Au])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S.Au/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);/q;+1/p-1/fC4H5O4S.Au/h9h,5,7H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJHSMFDIQHVMCY-STESZFOTCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4030297 "Beilstein Registry Number"
xref: Gmelin:1043252 "Gmelin Registry Number"
xref: Gmelin:1288314 "Gmelin Registry Number"
xref: ChemIDplus:4846-27-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38705
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: "gold(1+) (1S)-1,2-dicarboxyethanethiolate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(1,2-DICARBOXYETHYLTHIO)GOLD" EXACT [MSDchem:]
synonym: "C4H5AuO4S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C[C@H](S[Au])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H5O4S.Au/h9h,5,7H;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJHSMFDIQHVMCY-HXBCYURHDO" EXACT InChIKey [ChEBI:]
xref: MSDchem:MYQ "MSDchem"
is_a: CHEBI:38722

[Term]
id: CHEBI:36181
name: succinate ester
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:15741

[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" EXACT [IUPAC:]
synonym: "succinyl oxide" EXACT [ChemIDplus:]
synonym: "Bernsteinsaeureanhydrid" EXACT [ChEBI:]
synonym: "2,5-diketotetrahydrofuran" EXACT [ChemIDplus:]
synonym: "succinic acid anhydride" EXACT [ChemIDplus:]
synonym: "butanedioic anhydride" EXACT [ChemIDplus:]
synonym: "tetrahydro-2,5-dioxofuran" EXACT [NIST Chemistry WebBook:]
synonym: "dihydro-2,5-furandione" EXACT [NIST Chemistry WebBook:]
synonym: "succinyl anhydride" EXACT [ChemIDplus:]
synonym: "tetrahydro-2,5-furandione" EXACT [ChemIDplus:]
synonym: "2,5-dioxotetrahydrofuran" EXACT [NIST Chemistry WebBook:]
synonym: "succinic anhydride" EXACT [ChemIDplus:]
synonym: "C4H4O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RINCXYDBBGOEEQ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-30-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-30-5 "CAS Registry Number"
xref: Gmelin:26581 "Gmelin Registry Number"
xref: Beilstein:108441 "Beilstein Registry Number"
is_a: CHEBI:36609
is_a: CHEBI:47022
relationship: has_functional_parent CHEBI:15741

[Term]
id: CHEBI:1467
name: (2S)-2-isopropyl-3-oxosuccinic acid
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" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-(1-methylethyl)-3-oxobutanedioic acid" EXACT [IUPAC:]
synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H](C(O)=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIIZAGQWABAMRR-NFIGNEPDDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04236 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15741
relationship: is_conjugate_acid_of CHEBI:17214

[Term]
id: CHEBI:39869
name: N(6)-1,2-dicarboxyethyl-5'-adenylic acid
is_a: CHEBI:37096
relationship: has_functional_parent CHEBI:15741
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXJNNMFPXAHDPF-AUDIXQRPCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4966598 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15741
is_a: CHEBI:28383


[Term]
id: CHEBI:6885
name: (S)-2-methyl-3-oxosuccinic acid
def: "A 2-methyl-3-oxosuccinic acid that has formula C5H6O5." []
synonym: "Methyloxaloacetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXJNNMFPXAHDPF-WIIKDUKVDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06030 "KEGG COMPOUND"
is_a: CHEBI:50793
relationship: is_enantiomer_of CHEBI:50794

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m1/s1/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXJNNMFPXAHDPF-ZCMCTVQGDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50793
relationship: is_enantiomer_of CHEBI:6885

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFUPBIBIDVFELV-KZFATGLACU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36244
relationship: has_functional_parent CHEBI:15741
relationship: is_conjugate_acid_of CHEBI:52960

[Term]
id: CHEBI:16995
name: oxalic acid
alt_id: CHEBI:7811
alt_id: CHEBI:25730
alt_id: CHEBI:347097
alt_id: CHEBI:44583
def: "The simplest dicarboxylic acid, comprising two connected carboxyl groups." []
synonym: "H2ox" EXACT [IUPAC:]
synonym: "ethane-1,2-dioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "oxalic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOOCCOOH" EXACT [NIST Chemistry WebBook:]
synonym: "Oxalsaeure" EXACT [ChEBI:]
synonym: "Ethandisaeure" EXACT [ChEBI:]
synonym: "Ethanedioic acid" EXACT [KEGG COMPOUND:]
synonym: "Oxalic acid" EXACT [KEGG COMPOUND:]
synonym: "OXALIC ACID" EXACT [MSDchem:]
synonym: "C2H2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/f/h3,5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUBZPKHOEPUJKR-URFANOEDCM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01170031 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:144-62-7 "CAS Registry Number"
xref: Beilstein:385686 "Beilstein Registry Number"
xref: ChemIDplus:144-62-7 "CAS Registry Number"
xref: Gmelin:2208 "Gmelin Registry Number"
xref: KEGG COMPOUND:144-62-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00209 "KEGG COMPOUND"
xref: MSDchem:OXD "MSDchem"
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" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=CC(=O)C(O)=O)c1c(O)cc(nc1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATWKTZAAIUROID-ZBTMZKGKCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04826 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16995
relationship: has_functional_parent CHEBI:28747

is_a: CHEBI:23793

[Term]
id: CHEBI:30873
name: oxalooxy group
synonym: "-O-CO-COOH" EXACT [ChEBI:]
synonym: "HOOC-CO-O-" EXACT [IUPAC:]
synonym: "(carboxycarbonyl)oxy" EXACT [IUPAC:]
synonym: "oxalooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2HO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456
relationship: is_substituent_group_from CHEBI:16995

[Term]
id: CHEBI:30870
name: oxalyl group
synonym: "ethanedioyl" EXACT [IUPAC:]
synonym: "-CO-CO-" EXACT [IUPAC:]
synonym: "oxalyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxoethane-1,2-diyl" EXACT [IUPAC:]
synonym: "C2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16995
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-(3-carboxypropanoyl)benzoic acid" RELATED [MSDchem:]
synonym: "2-SUCCINYLBENZOATE" EXACT [MSDchem:]
synonym: "2-(3-carboxypropionyl)benzoic acid" EXACT [ChEBI:]
synonym: "o-succinylbenzoic acid" EXACT [ChemIDplus:]
synonym: "2-(3-carboxypropanoyl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2'-carboxyphenyl)-4-oxobutyric acid" EXACT [ChemIDplus:]
synonym: "C11H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC(=O)c1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIVWQNVQRXFZJB-YENFCIRVCS" EXACT InChIKey [ChEBI:]
xref: MSDchem:OSB "MSDchem"
xref: Beilstein:2696599 "Beilstein Registry Number"
xref: ChemIDplus:27415-09-4 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:18325
relationship: has_functional_parent CHEBI:30746
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: "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: "o-Succinylbenzoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Succinylbenzoyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "ortho-Succinylbenzoyl-coa" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-(2-(3-carboxy-1-oxopropyl)benzoate)" EXACT [ChemIDplus:]
synonym: "Succinylbenzoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,42,48-49,51,53H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVOVYFCDODUXLY-ADYVQBNODV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:72471-59-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03160 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:44788
relationship: is_conjugate_acid_of CHEBI:57364
is_a: CHEBI:17984

[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" EXACT [ChEBI:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
synonym: "OCC[C@H](NCC[C@H](O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVTYLIZWVFUUMH-NEIWIOPEDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5016172 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSHWIQZFGQKFMA-YENFCIRVCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:220051 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00931 "KEGG COMPOUND"
xref: KEGG COMPOUND:487-90-1 "CAS Registry Number"
xref: MSDchem:PBG "MSDchem"
xref: ChemIDplus:487-90-1 "CAS Registry Number"
is_a: CHEBI:26455
is_a: CHEBI:35692
is_a: CHEBI:18000


[Term]
id: CHEBI:35012
name: thiodiacetic acid
def: "A dicarboxylic acid that has formula C4H6O4S." []
synonym: "2,2'-thiobisacetic acid" EXACT [ChemIDplus:]
synonym: "dicarboxymethyl sulfide" EXACT [ChemIDplus:]
synonym: "2,2'-thiodiethanoic acid" EXACT [ChemIDplus:]
synonym: "(carboxymethylthio)acetic acid" EXACT [ChemIDplus:]
synonym: "thiodi(acetic acid)" EXACT [ChemIDplus:]
synonym: "2,2'-thiodiacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiodiacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CSCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVZICZIVKIMRNE-AOTPWWKUCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14872 "KEGG COMPOUND"
xref: ChemIDplus:123-93-3 "CAS Registry Number"
xref: ChemIDplus:1764392 "Beilstein Registry Number"
xref: Gmelin:142189 "Gmelin Registry Number"
xref: KEGG COMPOUND:123-93-3 "CAS Registry Number"
is_a: CHEBI:35692

[Term]
id: CHEBI:3922
name: cromoglycic acid
alt_id: CHEBI:107725
def: "A dicarboxylic acid consisting of two 2-carboxy-4-oxochromen-5-yl groups attached to glycerol at the primary positions." []
synonym: "cromoglicic acid" EXACT 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: "1,3-Di(2-carboxy-4-oxochromen-5-yloxy)propan-2-ol" EXACT [ChemIDplus:]
synonym: "5,5'-(2-Hydroxytrimethylenedioxy)bis(4-oxochromene-2-carboxylic acid)" EXACT [ChemIDplus:]
synonym: "1,3-Bis(2-carboxychromon-5-yloxy)-2-hydroxypropane" EXACT [ChemIDplus:]
synonym: "Cromoglicic acid" EXACT [ChemIDplus:]
synonym: "Cromolyn" EXACT [KEGG COMPOUND:]
synonym: "Cromoglicic Acid" EXACT [DrugBank:]
synonym: "acide cromoglicique" EXACT INN [DrugBank:]
synonym: "acido cromoglicico" EXACT INN [DrugBank:]
synonym: "acidum cromoglicicum" EXACT INN [DrugBank:]
synonym: "Cromolyn" EXACT [DrugBank:]
synonym: "C23H16O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMZMKUWMOSJXDT-CATZCVBWCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1336926 "Beilstein Registry Number"
xref: ChemIDplus:16110-51-3 "CAS Registry Number"
xref: KEGG COMPOUND:16110-51-3 "CAS Registry Number"
xref: KEGG DRUG:D07753 "KEGG DRUG"
xref: KEGG COMPOUND:C06928 "KEGG COMPOUND"
xref: DrugBank:DB01003 "DrugBank"
is_a: CHEBI:23238
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:59039

[Term]
id: CHEBI:46794
name: pyrrolidinedicarboxylic acid
synonym: "pyrrolidinedicarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:46767
is_a: CHEBI:35692

[Term]
id: CHEBI:40139
name: (2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
alt_id: CHEBI:157440
def: "A pyrrolidinedicarboxylic acid that has formula C6H10N2O4." []
synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,4R)-APDC" EXACT [ChEBI:]
synonym: "(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid" EXACT [MSDchem:]
synonym: "C6H10N2O4" RELATED FORMULA [MSDchem:]
synonym: "N[C@]1(CN[C@H](C1)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZFMJVJDSYRWDQ-DLXCMKBZDS" EXACT InChIKey [ChEBI:]
xref: MSDchem:52A "MSDchem"
xref: Beilstein:7411558 "Beilstein Registry Number"
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" EXACT [UniProt:]
synonym: "C11H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=C(C1C(O)=O)C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-VTORVXMGCA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-MMDLGRJODQ" EXACT 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: "2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID" EXACT [MSDchem:]
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" EXACT [KEGG COMPOUND:]
synonym: "SHCHC" EXACT [KEGG COMPOUND:]
synonym: "(1R,6R)-2-Succinyl-6-hydroxy-2,4-cyclohexadiene-1-carboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJYRAJSESKVEAE-OFLQKSSCDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05817 "KEGG COMPOUND"
xref: MSDchem:164 "MSDchem"
is_a: CHEBI:11656
relationship: is_conjugate_acid_of CHEBI:58689

[Term]
id: CHEBI:48468
name: pyrimidinedicarboxylic acid
synonym: "pyrimidinedicarboxylic acids" EXACT [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" EXACT [ChEBI:]
synonym: "C10H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C=CC=CC=CC=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H,(H,11,12)(H,13,14)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHYKVJVPIJCRRT-KZZMUEETCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6048-86-8 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHYKVJVPIJCRRT-PEEQACMFDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1706922 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01170005 "LIPID MAPS instance"
is_a: CHEBI:48542

[Term]
id: CHEBI:48635
name: fumagillin
alt_id: CHEBI:5189
alt_id: CHEBI:148859
alt_id: CHEBI:48534
def: "An organooxygen heterocyclic antibiotic that has formula C26H34O7." []
synonym: "fumagilina" EXACT INN [ChEBI:]
synonym: "fumagilina" EXACT INN [ChemIDplus:]
synonym: "Fumagillin" EXACT [KEGG COMPOUND:]
synonym: "Fugillin" EXACT 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" EXACT [ChemIDplus:]
synonym: "fumagillinum" EXACT INN [ChemIDplus:]
synonym: "fumagilline" EXACT 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" EXACT BRAND_NAME [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGGMYCMLYOUNGM-DOZIWYQRDW" EXACT InChIKey [ChEBI:]
xref: Patent:US2803586 "Patent"
xref: Beilstein:5360220 "Beilstein Registry Number"
xref: Patent:US2652356 "Patent"
xref: KEGG COMPOUND:23110-15-8 "CAS Registry Number"
xref: KEGG COMPOUND:C09668 "KEGG COMPOUND"
xref: ChemIDplus:23110-15-8 "CAS Registry Number"
xref: DrugBank:DB02640 "DrugBank"
relationship: has_functional_parent CHEBI:324935
is_a: CHEBI:25807
relationship: has_functional_parent CHEBI:49057
relationship: has_role CHEBI:48422
is_a: CHEBI:37948

[Term]
id: CHEBI:42601
name: fumagillin-2-yl group
synonym: "FUMAGILLIN" EXACT [MSDchem:]
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: "C26H35O7" RELATED FORMULA [ChEBI:]
xref: PDB:1BOA "PDB"
xref: MSDchem:FUG "MSDchem"
relationship: is_substituent_group_from CHEBI:48635
is_a: CHEBI:33249

[Term]
id: CHEBI:48894
name: thiazepinedicarboxylic acid
synonym: "thiazepinedicarboxylic acids" EXACT [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" EXACT [ChEBI:]
synonym: "(2S)-2-amino-4-deoxychorismic acid" EXACT [UniProt:]
synonym: "(5S,6S)-6-amino-5-[(1-carboxyvinyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKLGKGPAZUNROU-XPLWKDFQDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:5908196 "Beilstein Registry Number"
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:58792

[Term]
id: CHEBI:49264
name: nonatrienedicarboxylic acid
synonym: "nonatrienedicarboxylic acids" EXACT [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" EXACT [UniProt:]
synonym: "2-Hydroxy-6-ketononatrienedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCJYZUFKKTYNLB-ROUYVKNBCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12624 "KEGG COMPOUND"
is_a: CHEBI:49264
relationship: is_conjugate_acid_of CHEBI:58637

[Term]
id: CHEBI:50186
name: pamoic acid
alt_id: CHEBI:394106
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)" EXACT [ChemIDplus:]
synonym: "Pamosaeure" EXACT [ChemIDplus:]
synonym: "Embonic acid" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenebis(3-hydroxy-2-naphthoic acid)" EXACT [ChemIDplus:]
synonym: "C23H16O6" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLJNZVDCPSBLRP-SKKVRFOWCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:130-85-8 "CAS Registry Number"
xref: Beilstein:901319 "Beilstein Registry Number"
is_a: CHEBI:35692
relationship: has_functional_parent CHEBI:36106
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: "A dicarboxylic acid that has formula C7H8O6." []
synonym: "(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-2-(Methoxycarbonylmethyl)butenedioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRNZYUAGJLJQAM-NWDLUIEUDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11515 "KEGG COMPOUND"
is_a: CHEBI:35692
relationship: has_functional_parent CHEBI:18012


[Term]
id: CHEBI:17626
name: citraconic acid
alt_id: CHEBI:19704
alt_id: CHEBI:1207
alt_id: CHEBI:11623
def: "A dicarboxylic acid that has formula C5H6O4." []
synonym: "Citraconic acid" EXACT [ChemIDplus:]
synonym: "(2Z)-2-methylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Methylbutenedioic acid" EXACT [ChemIDplus:]
synonym: "2-methylmaleic acid" EXACT [ChEBI:]
synonym: "Methylmaleic acid" EXACT [KEGG COMPOUND:]
synonym: "Citraconic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C(O)=O)=C(/C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-LVWZYMSADS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02226 "KEGG COMPOUND"
xref: KEGG COMPOUND:498-23-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18300
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:30719

[Term]
id: CHEBI:44460
name: naphthalene-2,6-dicarboxylic acid
alt_id: CHEBI:44459
alt_id: CHEBI:33063
def: "A dicarboxylic acid that has formula C12H8O4." []
synonym: "2,6-DICARBOXYNAPHTHALENE" EXACT [MSDchem:]
synonym: "2,6-naphthalenedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "2,6-naphthalic acid" EXACT [NIST Chemistry WebBook:]
synonym: "naphthalene-2,6-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2cc(ccc2c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXOHFPCZGPKIRD-YENFCIRVCW" EXACT InChIKey [ChEBI:]
xref: MSDchem:NDD "MSDchem"
xref: Gmelin:1443903 "Gmelin Registry Number"
xref: ChemIDplus:1141-38-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:1141-38-4 "CAS Registry Number"
xref: Beilstein:2051257 "Beilstein Registry Number"
is_a: CHEBI:35692
relationship: has_parent_hydride CHEBI:16482

[Term]
id: CHEBI:16210
name: sinapoyltartronic acid
alt_id: CHEBI:26688
alt_id: CHEBI:9157
alt_id: CHEBI:15089
def: "A carboxylic ester that has formula C14H14O9." []
synonym: "trans-sinapoyltartronate" EXACT [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" EXACT [ChEBI:]
synonym: "Sinapoyltartronate" EXACT [KEGG COMPOUND:]
synonym: "C14H14O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(=O)OC(C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BILXTXFCLYPNMR-LURNJYGUDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02750 "KEGG COMPOUND"
is_a: CHEBI:35692
relationship: has_functional_parent CHEBI:15714
is_a: CHEBI:33308


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQDKULBMDMPFLH-MFVJXGBDDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18766-66-0 "CAS Registry Number"
xref: Beilstein:480821 "Beilstein Registry Number"
xref: KEGG COMPOUND:18766-66-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08538 "KEGG COMPOUND"
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
alt_id: CHEBI:139540
def: "A quinolinedicarboxylic acid that has formula C19H17NO7." []
synonym: "nedocromilo" EXACT 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: "Nedocromil" EXACT [KEGG COMPOUND:]
synonym: "9-ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)quinoline-2,8-dicarboxylic acid" EXACT [ChemIDplus:]
synonym: "nedocromil" RELATED INN [ChEBI:]
synonym: "nedocromilum" EXACT INN [ChEBI:]
synonym: "9-Ethyl-6,9-dihydro-4,6-dioxo-10-propyl-4H-pyrano(3,2-g)chinolin-2,8-dicarbonsaeure" EXACT [ChemIDplus:]
synonym: "C19H17NO7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1c2OC(=CC(=O)c2cc3C(=O)C=C(N(CC)c13)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQTOOFIXOKYGAN-HPRFPMAVCM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00716 "DrugBank"
xref: Beilstein:588536 "Beilstein Registry Number"
xref: KEGG DRUG:D05129 "KEGG DRUG"
xref: Patent:US4474787 "Patent"
xref: KEGG COMPOUND:C07255 "KEGG COMPOUND"
xref: ChemIDplus:69049-73-6 "CAS Registry Number"
xref: Patent:BE866622 "Patent"
is_a: CHEBI:51028
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:50857
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H31N2O5/h34,36H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSUSGWOUEVOMBB-LOQNGULPCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35692
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAMCCJASDLMTOO-XYULLFFJCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:9452627 "Beilstein Registry Number"
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
synonym: "OC(=O)CCCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAZWDMBCPDUFDJ-UBYNPSOMDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35692
relationship: has_role CHEBI:26158

[Term]
id: CHEBI:50263
name: 2-hydroxydicarboxylic acid
alt_id: CHEBI:1154
alt_id: CHEBI:19636
is_a: CHEBI:35692

[Term]
id: CHEBI:50262
name: 2-(3-methylthiopropyl)malic acid
def: "A 2-hydroxydicarboxylic acid that has formula C8H14O5S." []
synonym: "2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "MTPM" EXACT [ChEBI:]
synonym: "C8H14O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCCCC(O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLOKFRZXOVZGIN-FLKJISBTCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50263


[Term]
id: CHEBI:50261
name: 2-(2-methylthioethyl)malic acid
def: "A 2-hydroxydicarboxylic acid that has formula C7H12O5S." []
synonym: "2-hydroxy-2-[2-(methylsulfanyl)ethyl]butanedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "MTEM" EXACT [ChEBI:]
synonym: "C7H12O5S" RELATED FORMULA [ChEBI:]
synonym: "CSCCC(O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZNWJRXTACKOPU-PSPNOWEWCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6720342 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C4H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-AOTPWWKUCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:8132074 "Beilstein Registry Number"
is_a: CHEBI:35692
relationship: is_conjugate_acid_of CHEBI:37155

[Term]
id: CHEBI:28394
name: enol-oxaloacetic acid
alt_id: CHEBI:1158
alt_id: CHEBI:23911
alt_id: CHEBI:10547
alt_id: CHEBI:19638
synonym: "hydroxyfumaric acid" EXACT [ChEBI:]
synonym: "(2Z)-2-hydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxybut-2-enedioic acid" EXACT [KEGG COMPOUND:]
synonym: "enol-Oxaloacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(/O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/b2-1-/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWYVPFMHMJIBHE-WYDTYTMODM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3661871 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01170061 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03981 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:22958
relationship: is_conjugate_base_of CHEBI:17479

[Term]
id: CHEBI:18012
name: fumaric acid
alt_id: CHEBI:24124
alt_id: CHEBI:42743
alt_id: CHEBI:620753
alt_id: CHEBI:616838
alt_id: CHEBI:5190
def: "A butenedioic acid that has formula C4H4O4." []
synonym: "(2E)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fumarsaeure" EXACT [ChEBI:]
synonym: "(2E)-2-butenedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-1,2-ethylenedicarboxylic acid" EXACT [ChemIDplus:]
synonym: "(E)-2-butenedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-but-2-enedioic acid" EXACT [IUPAC:]
synonym: "FUMARIC ACID" EXACT [MSDchem:]
synonym: "Fumaric acid" EXACT [KEGG COMPOUND:]
synonym: "trans-Butenedioic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-KHGLRPAFDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:49855 "Gmelin Registry Number"
xref: ChemIDplus:110-17-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-17-8 "CAS Registry Number"
xref: Beilstein:605763 "Beilstein Registry Number"
xref: MSDchem:FUM "MSDchem"
xref: KEGG COMPOUND:110-17-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00122 "KEGG COMPOUND"
is_a: CHEBI:22958
relationship: is_conjugate_acid_of CHEBI:37154

[Term]
id: CHEBI:4593
name: dihydroxyfumaric acid
alt_id: CHEBI:159658
synonym: "(2E)-2,3-dihydroxybut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydroxyfumaric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C(/O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZCOSCNPHJNQBP-MPWCUDEVDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:133-38-0 "CAS Registry Number"
xref: KEGG COMPOUND:133-38-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00975 "KEGG COMPOUND"
xref: Gmelin:1125748 "Gmelin Registry Number"
xref: Beilstein:1724790 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18012
relationship: is_conjugate_acid_of CHEBI:17795

[Term]
id: CHEBI:16600
name: mesaconic acid
alt_id: CHEBI:43999
alt_id: CHEBI:19701
alt_id: CHEBI:6772
synonym: "C\\C(=C/C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNEGQIOMVPPMNR-QORFSAJZDX" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:18012
relationship: is_conjugate_acid_of CHEBI:36986

[Term]
id: CHEBI:18300
name: maleic acid
alt_id: CHEBI:6653
alt_id: CHEBI:43836
alt_id: CHEBI:25119
def: "A butenedioic acid that has formula C4H4O4." []
synonym: "cis-1,2-ethylenedicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "H2male" EXACT [IUPAC:]
synonym: "(Z)-2-butenedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2Z)-but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "toxilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-but-2-enedioic acid" EXACT [IUPAC:]
synonym: "(Z)-butenedioic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Maleic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-Butenedioic acid" EXACT [KEGG COMPOUND:]
synonym: "MALEIC ACID" EXACT [MSDchem:]
synonym: "C4H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCYOOQTPOCHFL-KTGCDJSKDE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-16-7 "CAS Registry Number"
xref: Beilstein:1903639 "Beilstein Registry Number"
xref: ChemIDplus:110-16-7 "CAS Registry Number"
xref: Gmelin:49854 "Gmelin Registry Number"
xref: Beilstein:605762 "Beilstein Registry Number"
xref: KEGG COMPOUND:110-16-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01384 "KEGG COMPOUND"
xref: MSDchem:MAE "MSDchem"
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" EXACT [ChEBI:]
synonym: "Maleamic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-/f/h7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSQQTNAZHBEJLS-JGDIXOQDDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:557-24-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01596 "KEGG COMPOUND"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:18300
relationship: is_conjugate_acid_of CHEBI:16146

[Term]
id: CHEBI:23812
name: dimethylmaleic acid
synonym: "Dimethylmaleic acid" EXACT [KEGG COMPOUND:]
synonym: "(2Z)-2,3-dimethylbut-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-Dimethylmaleic acid" EXACT [ChemIDplus:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(C(O)=O)=C(/C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGBYBGVMDAPUIH-ZGJRVJDXDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:488-21-1 "CAS Registry Number"
xref: ChemIDplus:488-21-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00922 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18300
relationship: is_conjugate_acid_of CHEBI:17081

[Term]
id: CHEBI:17275
name: 2-isopropylmaleic acid
alt_id: CHEBI:1179
alt_id: CHEBI:11604
alt_id: CHEBI:19668
synonym: "(2Z)-2-(propan-2-yl)but-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Isopropylmaleate" EXACT [KEGG COMPOUND:]
synonym: "beta-Isopropylmaleate" EXACT [KEGG COMPOUND:]
synonym: "2-isopropylmaleic acid" EXACT [UniProt:]
synonym: "C7H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(\\C(O)=O)=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJMGRJLQRLFQQX-DVGLFAGDDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02631 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18300


[Term]
id: CHEBI:16072
name: maleimide
alt_id: CHEBI:474973
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: "maleimide" EXACT [UniProt:]
synonym: "2,5-Pyrroledione" EXACT [KEGG COMPOUND:]
synonym: "Maleimide" EXACT [KEGG COMPOUND:]
synonym: "C4H3NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1NC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEEHTFAAVSWFBL-JSWHHWTPCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:541-59-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07272 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:19203
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:18300
is_a: CHEBI:55417

[Term]
id: CHEBI:38912
name: Ro 31-8220
alt_id: CHEBI:100213
def: "An imidothiocarbamic ester that has formula C25H23N5O2S." []
synonym: "Ro 31 8220" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26,28H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSXXEELGXBCYNQ-VLTFUZRDCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:125314-64-9 "CAS Registry Number"
xref: Beilstein:5366323 "Beilstein Registry Number"
relationship: has_role CHEBI:37700
is_a: CHEBI:38914
is_a: CHEBI:24828
relationship: has_functional_parent CHEBI:16072
is_a: CHEBI:55417

[Term]
id: CHEBI:41059
name: bisindolylmaleimide III
alt_id: CHEBI:533862
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" EXACT [ChEBI:]
synonym: "C23H20N4O2" RELATED FORMULA [ChEBI:]
synonym: "NCCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APYXQTXFRIDSGE-HXTKINSTCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:10489041 "Beilstein Registry Number"
xref: MSDchem:BI3 "MSDchem"
is_a: CHEBI:55417
relationship: has_role CHEBI:37700
is_a: CHEBI:24828
relationship: has_functional_parent CHEBI:16072

[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
relationship: has_functional_parent CHEBI:16072
is_a: CHEBI:46775
relationship: is_enantiomer_of CHEBI:41168
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
relationship: has_functional_parent CHEBI:16072
is_a: CHEBI:46775
is_a: CHEBI:24828
relationship: is_enantiomer_of CHEBI:41097
is_a: CHEBI:55417

[Term]
id: CHEBI:44485
name: N-ethylmaleimide
alt_id: CHEBI:103889
alt_id: CHEBI:44483
alt_id: CHEBI:7269
def: "A maleimide that has formula C6H7NO2." []
synonym: "N-ETHYLMALEIMIDE" EXACT [MSDchem:]
synonym: "1-ethyl-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "NEM" EXACT [NIST Chemistry WebBook:]
synonym: "Ethylmaleimide" EXACT [ChemIDplus:]
synonym: "N-Ethylmaleimide" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN1C(=O)C=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDFGOPSGAURCEO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:NEQ "MSDchem"
xref: NIST Chemistry WebBook:128-53-0 "CAS Registry Number"
xref: ChemIDplus:128-53-0 "CAS Registry Number"
xref: Gmelin:405614 "Gmelin Registry Number"
xref: KEGG COMPOUND:128-53-0 "CAS Registry Number"
xref: Beilstein:112448 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02441 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16072
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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMTBMSSPDNXOBC-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MSDchem:FEM "MSDchem"
relationship: has_parent_hydride CHEBI:30672
relationship: has_functional_parent CHEBI:16072
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" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:18300
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" EXACT [NIST Chemistry WebBook:]
synonym: "Maleic acid, dimethyl ester" EXACT [ChemIDplus:]
synonym: "2-Butenedioic acid (2Z)-, dimethyl ester" EXACT [ChemIDplus:]
synonym: "Methyl maleate" EXACT [NIST Chemistry WebBook:]
synonym: "2-Butenedioic acid (Z)-, dimethyl ester" EXACT [ChemIDplus:]
synonym: "2-Butenedioic acid, dimethyl ester, (Z)-" EXACT [ChemIDplus:]
synonym: "C6H8O4" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)\\C=C/C(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDCRTTXIJACKKU-ARJAWSKDBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:471705 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:624-48-6 "CAS Registry Number"
xref: ChemIDplus:624-48-6 "CAS Registry Number"
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
relationship: has_functional_parent CHEBI:18300

[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" EXACT [UniProt:]
synonym: "2-Butynedioic acid" EXACT [KEGG COMPOUND:]
synonym: "Acetylenedicarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C#CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTIVTFGABIZHHX-AOTPWWKUCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:142-45-0 "CAS Registry Number"
xref: Gmelin:26624 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:142-45-0 "CAS Registry Number"
xref: Beilstein:878357 "Beilstein Registry Number"
xref: KEGG COMPOUND:142-45-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03248 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:30782
is_a: CHEBI:35692

[Term]
id: CHEBI:23837
name: diphenic acid
alt_id: CHEBI:232730
def: "A dicarboxylic acid that has formula C14H10O4." []
synonym: "2,2'-bibenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-diphenic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dicarboxybiphenyl" EXACT [ChemIDplus:]
synonym: "[1,1'-biphenyl]-2,2'-dicarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-biphenyldicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "diphenic acid" EXACT [ChemIDplus:]
synonym: "biphenyl-2,2'-dicarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C14H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1-c1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWZCCUDJHOGOSO-KJQBJTEXCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:482-05-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:482-05-3 "CAS Registry Number"
xref: Beilstein:2053625 "Beilstein Registry Number"
xref: Gmelin:536420 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35692

[Term]
id: CHEBI:36192
name: hex-2-enedioic acid
synonym: "[H]C(CCC(O)=O)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSBSUGYTMJWPAX-AUDIXQRPCB" EXACT 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
relationship: has_functional_parent CHEBI:36192
is_a: CHEBI:36683

[Term]
id: CHEBI:32808
name: (Z)-5-oxohex-2-enedioic acid
alt_id: CHEBI:18818
alt_id: CHEBI:455
synonym: "(2Z)-5-oxohex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-oxalocrotonic acid" EXACT [ChEBI:]
synonym: "C6H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1-/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOEDHTCVMHDXRH-YODKJKNMDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03453 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36192
relationship: is_conjugate_acid_of CHEBI:16967

[Term]
id: CHEBI:49296
name: (E)-hex-2-enedioic acid
def: "A hex-2-enedioic acid that has formula C6H8O4." []
synonym: "(2E)-hex-2-enedioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2,3-dehydroadipic acid" EXACT [ChEBI:]
synonym: "trans-2-hexenedioic acid" EXACT [ChEBI:]
synonym: "trans-2,3-didehydroadipic acid" EXACT [ChEBI:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1,3H,2,4H2,(H,7,8)(H,9,10)/b3-1+/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSBSUGYTMJWPAX-XOSCJGLEDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4174728 "Beilstein Registry Number"
is_a: CHEBI:36192

[Term]
id: CHEBI:25384
name: monocarboxylic acid
synonym: "monocarboxylic acid" EXACT [UniProt:]
synonym: "monocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:22723
name: benzoic acids
is_a: CHEBI:25384
relationship: has_role CHEBI:35703

[Term]
id: CHEBI:24071
name: fluorobenzoic acid
synonym: "C7H5FO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22723
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:19577
name: 2-fluorobenzoic acid
alt_id: CHEBI:288514
def: "A fluorobenzoic acid that has formula C7H5FO2." []
synonym: "2-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-Fluorobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "o-Fluorobenzoic acid" EXACT [ChemIDplus:]
synonym: "2-Fluorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSTREUWFTAOOKS-BGGKNDAXCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:445-29-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:445-29-4 "CAS Registry Number"
xref: Beilstein:971265 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02359 "KEGG COMPOUND"
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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJZDBMQDENLSBH-XTWKSDLPDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02784 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:19577

[Term]
id: CHEBI:20021
name: 3-fluorobenzoic acid
alt_id: CHEBI:206250
def: "A fluorobenzoic acid that has formula C7H5FO2." []
synonym: "m-Fluorobenzoic acid" EXACT [ChemIDplus:]
synonym: "meta-Fluorobenzoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXNBDFWNYRNIBH-BGGKNDAXCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:455-38-9 "CAS Registry Number"
xref: Beilstein:1906920 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02364 "KEGG COMPOUND"
is_a: CHEBI:24071
relationship: is_conjugate_acid_of CHEBI:28665

[Term]
id: CHEBI:28042
name: 3-fluorobenzoyl-CoA
alt_id: CHEBI:20022
alt_id: CHEBI:1505
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHBNFVMHAFFMNY-XTWKSDLPDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02792 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:20021

[Term]
id: CHEBI:20364
name: 4-fluorobenzoic acid
alt_id: CHEBI:261827
def: "A fluorobenzoic acid that has formula C7H5FO2." []
synonym: "4-Fluorobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "p-fluorobenzoic acid" EXACT [ChemIDplus:]
synonym: "4-fluorobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-fluorobenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C7H5FO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBYDXOIZLAWGSL-BGGKNDAXCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:456-22-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02371 "KEGG COMPOUND"
xref: Beilstein:1906922 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:456-22-4 "CAS Registry Number"
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
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORILDBXADZMSHG-XTWKSDLPDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02802 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:20364

[Term]
id: CHEBI:25194
name: mercuribenzoic acid
synonym: "mercuribenzoic acids" EXACT [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" EXACT [MSDchem:]
synonym: "4-mercuribenzoic acid" EXACT [ChEBI:]
synonym: "(4-carboxyphenyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5HgO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc([Hg])cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/f/h8H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVFZSVRSDNUCGG-LUXJPWOACB" EXACT InChIKey [ChEBI:]
xref: MSDchem:MBO "MSDchem"
relationship: is_conjugate_acid_of CHEBI:20435
relationship: has_functional_parent CHEBI:30746
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" EXACT [ChemIDplus:]
synonym: "(p-carboxyphenyl)chloromercury" EXACT [ChemIDplus:]
synonym: "4-chloromercuribenzoic acid" EXACT [ChemIDplus:]
synonym: "(4-carboxyphenyl)chloromercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxyphenylmercuric chloride" EXACT [ChemIDplus:]
synonym: "4-chloromercuriobenzoic acid" EXACT [ChemIDplus:]
synonym: "p-(chloromercuri)benzoic acid" EXACT [ChemIDplus:]
synonym: "p-Chloromercuribenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "p-Chloromercuribenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H5ClHgO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc([Hg]Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1/fC7H5O2.Cl.Hg/h8H;1h;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFZOUMNUDGGHIW-CPDMJLRKCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:261316 "Gmelin Registry Number"
xref: ChemIDplus:59-85-8 "CAS Registry Number"
xref: Beilstein:3662892 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03444 "KEGG COMPOUND"
xref: KEGG COMPOUND:59-85-8 "CAS Registry Number"
is_a: CHEBI:25194
relationship: has_functional_parent CHEBI:30746
is_a: CHEBI:23117

[Term]
id: CHEBI:49644
name: p-hydroxymercuribenzoic acid
alt_id: CHEBI:228367
alt_id: CHEBI:49642
alt_id: CHEBI:33213
def: "A mercuribenzoic acid that has formula C7H6HgO3." []
synonym: "4-(HYDROXYMERCURY)BENZOIC ACID" EXACT [MSDchem:]
synonym: "(p-carboxyphenyl)hydroxymercury" EXACT [ChemIDplus:]
synonym: "p-hydroxymercuribenzoic acid" EXACT [ChemIDplus:]
synonym: "(4-carboxyphenyl)(hydroxy)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H6HgO3" RELATED FORMULA [ChEBI:]
synonym: "O[Hg]c1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1/fC7H5O2.Hg.HO/h8H;;1h/q;m;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMHRYLDWLOGHSG-GEEVMSHECV" EXACT InChIKey [ChEBI:]
xref: MSDchem:HGB "MSDchem"
xref: ChemIDplus:1126-48-3 "CAS Registry Number"
is_a: CHEBI:25194

[Term]
id: CHEBI:30746
name: benzoic acid
alt_id: CHEBI:41051
alt_id: CHEBI:113371
alt_id: CHEBI:22722
alt_id: CHEBI:3029
def: "A compound comprising a benzene ring core carrying a carboxylic acid substituent." []
synonym: "benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide benzoique" EXACT [ChEBI:]
synonym: "Benzoesaeure" EXACT [ChEBI:]
synonym: "BENZOIC ACID" EXACT [MSDchem:]
synonym: "Phenylformic acid" EXACT [KEGG COMPOUND:]
synonym: "Benzoic acid" EXACT [KEGG COMPOUND:]
synonym: "Benzenecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Dracylic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPYMKLBDIGXBTP-FZOZFQFYCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:636131 "Beilstein Registry Number"
xref: Gmelin:2946 "Gmelin Registry Number"
xref: ChemIDplus:65-85-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:65-85-0 "CAS Registry Number"
xref: MSDchem:BEZ "MSDchem"
xref: KEGG COMPOUND:C00180 "KEGG COMPOUND"
xref: KEGG COMPOUND:65-85-0 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:16150
is_a: CHEBI:22723

[Term]
id: CHEBI:27990
name: 3-ethoxybenzoic acid
alt_id: CHEBI:127731
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTFQMPQJMDEWKJ-KZFATGLACC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:621-51-2 "CAS Registry Number"
xref: Beilstein:509159 "Beilstein Registry Number"
xref: KEGG COMPOUND:621-51-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02363 "KEGG COMPOUND"
is_a: CHEBI:23984
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:36648

[Term]
id: CHEBI:18026
name: 2,3-dihydroxybenzoic acid
alt_id: CHEBI:470186
alt_id: CHEBI:41901
alt_id: CHEBI:19320
alt_id: CHEBI:885
def: "A dihydroxybenzoic acid that has formula C7H6O4." []
synonym: "o-pyrocatechuic acid" EXACT [ChemIDplus:]
synonym: "2,3 DHB" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxysalicylic acid" EXACT [ChemIDplus:]
synonym: "DOBK" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyrocatechuic acid" EXACT [ChemIDplus:]
synonym: "catechol-3-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pyrocatechuic acid" EXACT [ChemIDplus:]
synonym: "2,3-DIHYDROXY-BENZOIC ACID" EXACT [MSDchem:]
synonym: "2,3-dihydroxybenzoic acid" EXACT [ChEBI:]
synonym: "2,3-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLDQAMYCGOIJDV-KZFATGLACE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2209117 "Beilstein Registry Number"
xref: ChemIDplus:303-38-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:303-38-8 "CAS Registry Number"
xref: MSDchem:DBH "MSDchem"
xref: KEGG COMPOUND:C00196 "KEGG COMPOUND"
xref: KEGG COMPOUND:303-38-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:36654
is_a: CHEBI:23778

[Term]
id: CHEBI:17189
name: 2,5-dihydroxybenzoic acid
alt_id: CHEBI:11451
alt_id: CHEBI:19382
alt_id: CHEBI:936
alt_id: CHEBI:19381
alt_id: CHEBI:491501
def: "A dihydroxybenzoic acid that has formula C7H6O4." []
synonym: "5-hydroxysalicylic acid" EXACT [ChEBI:]
synonym: "2,5-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dihydroxybenzoic acid" EXACT [ChEBI:]
synonym: "Gentisate" EXACT [KEGG COMPOUND:]
synonym: "2,5-Dihydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "Hydroquinonecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Gentisic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXTMDXOMEHJXQO-KZFATGLACO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00628 "KEGG COMPOUND"
xref: KEGG COMPOUND:490-79-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30746

is_a: CHEBI:23778

[Term]
id: CHEBI:36062
name: 3,4-dihydroxybenzoic acid
alt_id: CHEBI:16798
alt_id: CHEBI:19879
alt_id: CHEBI:151524
alt_id: CHEBI:41912
alt_id: CHEBI:1380
alt_id: CHEBI:20272
alt_id: CHEBI:20270
def: "A dihydroxybenzoic acid that has formula C7H6O4." []
synonym: "4-Carboxy-1,2-dihydroxybenzene" EXACT [ChemIDplus:]
synonym: "4,5-Dihydroxybenzoic acid" EXACT [ChemIDplus:]
synonym: "Protocatechuic acid" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Protocatehuic acid" EXACT [ChemIDplus:]
synonym: "3,4-Dihydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "Protocatechuic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQUVCSBJEUQKSH-KZFATGLACZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-50-3 "CAS Registry Number"
xref: KEGG COMPOUND:99-50-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00230 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:36241
is_a: CHEBI:23778

[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 that has formula C37H54O4." []
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" EXACT [KEGG COMPOUND:]
synonym: "3-hexaprenyl-4,5-dihydroxybenzoic acid" EXACT [UniProt:]
synonym: "C37H54O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEPICJBQCOUQPI-JZOJTDDPDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05200 "KEGG COMPOUND"
is_a: CHEBI:23778
relationship: has_functional_parent CHEBI:30746


[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" EXACT [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)CC\\C=C(\\C)C)c1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSZSVGFMAJXGMQ-GJCGWQEQDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05313 "KEGG COMPOUND"
is_a: CHEBI:25238
is_a: CHEBI:25389
relationship: has_functional_parent CHEBI:30746


[Term]
id: CHEBI:25620
name: 2-nitrobenzoic acid
alt_id: CHEBI:288146
def: "A nitrobenzoic acid that has formula C7H5NO4." []
synonym: "o-Carboxynitrobenzene" EXACT [ChemIDplus:]
synonym: "2-nitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Nitrobenzoic acid" EXACT [ChemIDplus:]
synonym: "C7H5NO4" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1ccccc1[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLAMLWHELXOEJZ-BGGKNDAXCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:552-16-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:552-16-9 "CAS Registry Number"
is_a: CHEBI:25553
relationship: is_conjugate_acid_of CHEBI:25619
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:30789
name: 4-sulfobenzoic acid
alt_id: CHEBI:20477
alt_id: CHEBI:1936
def: "A sulfobenzoic acid that has formula C7H6O5S." []
synonym: "4-sulphobenzoic acid" EXACT [ChEBI:]
synonym: "HO3S-C6H4-COOH" EXACT [ChEBI:]
synonym: "4-sulfobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-sulfobenzoic acid" EXACT [ChemIDplus:]
synonym: "para-sulfobenzoic acid" EXACT [ChemIDplus:]
synonym: "C7H6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(cc1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWAQOZGATRIYQG-PSPNOWEWCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1524793 "Gmelin Registry Number"
xref: Beilstein:2212420 "Beilstein Registry Number"
xref: ChemIDplus:636-78-2 "CAS Registry Number"
xref: KEGG COMPOUND:636-78-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02236 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30746
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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSSDYIMYZONMBL-BJWLROEMDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03993 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:11935
relationship: has_functional_parent CHEBI:30746

[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" EXACT [ChEBI:]
synonym: "3,5-dibromo-4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dibromo-4-hydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "bromoxynylbenzoic acid" EXACT [ChemIDplus:]
synonym: "C7H4Br2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(Br)c(O)c(Br)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHWAJJWKNLWZGJ-WXRBYKJCCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3337-62-0 "CAS Registry Number"
xref: CiteXplore:15589368 "PubMed citation"
xref: KEGG COMPOUND:C03925 "KEGG COMPOUND"
xref: Beilstein:2416147 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3337-62-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:27544
relationship: has_functional_parent CHEBI:19391
is_a: CHEBI:25389
relationship: is_conjugate_acid_of CHEBI:57274

[Term]
id: CHEBI:27991
name: benzonitrile
alt_id: CHEBI:3033
alt_id: CHEBI:116707
alt_id: CHEBI:22725
def: "A nitrile that has formula C7H5N." []
synonym: "benzoic acid nitrile" EXACT [NIST Chemistry WebBook:]
synonym: "phenyl cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenenitrile" EXACT [NIST Chemistry WebBook:]
synonym: "C6H5-CN" EXACT [IUPAC:]
synonym: "benzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenyl cyanide" EXACT [KEGG COMPOUND:]
synonym: "Cyanobenzene" EXACT [KEGG COMPOUND:]
synonym: "Benzonitrile" EXACT [KEGG COMPOUND:]
synonym: "C7H5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFDZBHWFFUWGJE-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:2653 "Gmelin Registry Number"
xref: Beilstein:506893 "Beilstein Registry Number"
xref: ChemIDplus:100-47-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-47-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09814 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-47-0 "CAS Registry Number"
xref: ChEBI:c0367 "UM-BBD compID"
relationship: has_functional_parent CHEBI:30746
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" EXACT [IUPAC:]
synonym: "(benzylidyneammoniumyl)oxidanide" EXACT [IUPAC:]
synonym: "benzonitrile, N-oxide" EXACT [ChemIDplus:]
synonym: "benzonitrile oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylnitrile oxide" EXACT [NIST Chemistry WebBook:]
synonym: "C7H5NO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O=N#Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO/c9-8-6-7-4-2-1-3-5-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUNPTMGXSSDZHZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:873-67-6 "CAS Registry Number"
xref: Beilstein:109945 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:873-67-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27991
is_a: CHEBI:47838

[Term]
id: CHEBI:38622
name: 4-cyanophenol
alt_id: CHEBI:205662
def: "A phenol that has formula C7H5NO." []
synonym: "p-Cyanophenol" EXACT [ChemIDplus:]
synonym: "4-Hydroxybenzoic acid nitrile" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Hydroxybenzonitrile" EXACT [ChemIDplus:]
synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(cc1)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVNOWLNNPYYEOH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:767-00-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:767-00-0 "CAS Registry Number"
xref: Beilstein:386130 "Beilstein Registry Number"
is_a: CHEBI:33853
relationship: has_functional_parent CHEBI:27991
relationship: has_role CHEBI:38623

[Term]
id: CHEBI:38621
name: cyanopho
def: "An organothiophosphate insecticide that has formula C9H10NO3PS." []
synonym: "Phosphorothioic acid, O-(4-cyanophenyl) O,O-dimethyl ester" EXACT [ChemIDplus:]
synonym: "O-(4-cyanophenyl) O,O-dimethyl thiophosphate" EXACT [IUPAC:]
synonym: "4-(Dimethoxyphosphinothioyloxy)benzonitrile" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl-O-p-cyanophenyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "O-(4-cyanophenyl) O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-p-Cyanophenyl O,O-dimethyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "Ciafos" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl O-(4-cyanophenyl) thionophosphate" EXACT [ChemIDplus:]
synonym: "C9H10NO3PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)Oc1ccc(cc1)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCKHCCSZFPSHGR-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2695901 "Beilstein Registry Number"
xref: ChemIDplus:2636-26-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:2636-26-2 "CAS Registry Number"
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
is_a: CHEBI:37512
relationship: has_functional_parent CHEBI:38622

[Term]
id: CHEBI:943
name: 2,6-dichlorobenzonitrile
def: "An organochlorine compound that has formula C7H3Cl2N." []
synonym: "2,6-DBN" EXACT [ChemIDplus:]
synonym: "Dichlobanil" EXACT [KEGG COMPOUND:]
synonym: "2,6-Dichlorophenyl cyanide" EXACT [ChemIDplus:]
synonym: "2,6-dichlorobenzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dichlorobenzonitrile" EXACT [KEGG COMPOUND:]
synonym: "dichlobenil" EXACT [ChemIDplus:]
synonym: "2,6-Dichlorobenzoic acid nitrile" EXACT [NIST Chemistry WebBook:]
synonym: "C7H3Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(Cl)c1C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOYAIZYFCNQIRF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1194-65-6 "CAS Registry Number"
xref: KEGG COMPOUND:1194-65-6 "CAS Registry Number"
xref: Beilstein:1909167 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1194-65-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11040 "KEGG COMPOUND"
relationship: has_role CHEBI:24527
relationship: has_role CHEBI:33286
is_a: CHEBI:36683
relationship: has_functional_parent CHEBI:27991

[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
relationship: has_functional_parent CHEBI:27991
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
relationship: has_functional_parent CHEBI:27991
is_a: CHEBI:25810

[Term]
id: CHEBI:38227
name: macrophomic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWSISRLRTQOQNE-NDKGDYFDCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5743941 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:38228

[Term]
id: CHEBI:38454
name: benzohydrazide
alt_id: CHEBI:303213
def: "A carbohydrazide that has formula C7H8N2O." []
synonym: "benzoic hydrazide" EXACT [NIST Chemistry WebBook:]
synonym: "benzhydrazide" EXACT [NIST Chemistry WebBook:]
synonym: "benzoic acid, hydrazide" EXACT [NIST Chemistry WebBook:]
synonym: "benzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-CO-NH-NH2" EXACT [IUPAC:]
synonym: "benzoylhydrazine" EXACT [ChemIDplus:]
synonym: "C7H8N2O" RELATED FORMULA [ChEBI:]
synonym: "NNC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WARCRYXKINZHGQ-BGGKNDAXCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:613-94-5 "CAS Registry Number"
xref: Beilstein:471797 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:613-94-5 "CAS Registry Number"
xref: Gmelin:68991 "Gmelin Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:38450
name: chromafenozide
alt_id: CHEBI:481705
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPNSNYBUADCFDR-LNNLXFCOCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:10113703 "Beilstein Registry Number"
xref: ChemIDplus:143807-66-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38454
is_a: CHEBI:38455

[Term]
id: CHEBI:38453
name: 1,2-dibenzoylhydrazine
alt_id: CHEBI:291451
def: "A carbohydrazide that has formula C14H12N2O2." []
synonym: "1,2-dibenzoylhydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-dibenzoylhydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "benzoic acid, 2-benzoylhydrazide" EXACT [ChemIDplus:]
synonym: "dibenzoylhydrazine" EXACT [ChemIDplus:]
synonym: "C6H5-CO-NH-NH-CO-C6H5" EXACT [IUPAC:]
synonym: "N'-benzoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C(NNC(=O)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRRIYLZJLGTQJX-LUXCBXFACV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:787-84-8 "CAS Registry Number"
xref: ChemIDplus:787-84-8 "CAS Registry Number"
xref: Gmelin:281733 "Gmelin Registry Number"
xref: Beilstein:523810 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:38457
name: N'-benzoyl-N-(tert-butyl)benzohydrazide
alt_id: CHEBI:481706
def: "A bisacylhydrazine insecticide that has formula C18H20N2O2." []
synonym: "N'-benzoyl-N-tert-butylbenzohydrazide" EXACT [IUPAC:]
synonym: "N'-benzoyl-N-(tert-butyl)benzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoic acid, 2-benzoyl-1-(1,1-dimethylethyl)hydrazide" EXACT [ChemIDplus:]
synonym: "RH 5849" EXACT [ChemIDplus:]
synonym: "C18H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NISLLQUWIJASOV-LILDFLRNCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4257030 "Beilstein Registry Number"
xref: ChemIDplus:112225-87-3 "CAS Registry Number"
is_a: CHEBI:38455
relationship: has_functional_parent CHEBI:38453

[Term]
id: CHEBI:38451
name: halofenozide
alt_id: CHEBI:481704
def: "A bisacylhydrazine insecticide that has formula C18H19ClN2O2." []
synonym: "N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "halofenozide" EXACT [ChemIDplus:]
synonym: "4-chlorobenzoic acid 2-benzoyl-2-(1,1-dimethylethyl)hydrazide" EXACT [ChemIDplus:]
synonym: "C18H19ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNKHSLKYRMDDNQ-UYBDAZJACW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112226-61-6 "CAS Registry Number"
xref: Beilstein:8421868 "Beilstein Registry Number"
is_a: CHEBI:38455
relationship: has_functional_parent CHEBI:38457

[Term]
id: CHEBI:38449
name: methoxyfenozide
alt_id: CHEBI:185007
def: "A bisacylhydrazine insecticide that has formula C22H28N2O3." []
synonym: "N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide" EXACT [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" EXACT [ChemIDplus:]
synonym: "methoxyfenozide" EXACT [ChemIDplus:]
synonym: "3-methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide" EXACT [ChemIDplus:]
synonym: "C22H28N2O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCAWEPFNJXQPAN-MPIMZMORCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:8435860 "Beilstein Registry Number"
xref: ChemIDplus:161050-58-4 "CAS Registry Number"
is_a: CHEBI:38455
relationship: has_functional_parent CHEBI:38457

[Term]
id: CHEBI:38452
name: tebufenozide
alt_id: CHEBI:481703
def: "A bisacylhydrazine insecticide that has formula C22H28N2O2." []
synonym: "N'-(t-butyl)-N'-(3,5-dimethylbenzoyl)-N-(4-ethylbenzoyl)hydrazine" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYPNKSZPJQQLRK-MPIMZMORCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:7822297 "Beilstein Registry Number"
xref: ChemIDplus:112410-23-8 "CAS Registry Number"
is_a: CHEBI:38455
relationship: has_functional_parent CHEBI:38457

[Term]
id: CHEBI:52604
name: N'-formyl-2-hydroxybenzohydrazide
def: "A carbohydrazide that has formula C8H8N2O3." []
synonym: "N-formylsalicylhydrazine" EXACT [SUBMITTER:]
synonym: "N-formylsalicylhydrazide" EXACT [SUBMITTER:]
synonym: "H3fshz" EXACT [SUBMITTER:]
synonym: "N-formylsalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "N'-formyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)NNC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O3/c11-5-9-10-8(13)6-3-1-2-4-7(6)12/h1-5,12H,(H,9,11)(H,10,13)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKOBGJNIHZDKRJ-XMBMESGPCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2722094 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:52605
name: N'-acetyl-2-hydroxybenzohydrazide
alt_id: CHEBI:390224
def: "A carbohydrazide that has formula C9H10N2O3." []
synonym: "N-acetylsalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "N-acetylsalicylhydrazine" EXACT [SUBMITTER:]
synonym: "H3ashz" EXACT [SUBMITTER:]
synonym: "N-acetylsalicylhydrazide" EXACT [SUBMITTER:]
synonym: "N'-acetyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NNC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDACCTGBJAMTDN-PZWAIHAUCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2647488 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:52606
name: N'-(2-hydroxybenzoyl)biphenyl-4-carbohydrazide
def: "A carbohydrazide that has formula C20H16N2O3." []
synonym: "H3pbshz" EXACT [SUBMITTER:]
synonym: "N-4-phenylbenzosalicylhydrazide" EXACT [SUBMITTER:]
synonym: "N-4-phenylbenzosalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "N-4-phenylbenzosalicylhydrazine" EXACT [SUBMITTER:]
synonym: "N'-(2-hydroxybenzoyl)[1,1'-biphenyl]-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROQPEZOCEUADDS-XBTAAFKLCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8572057 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:52607
name: N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide
def: "A carbohydrazide that has formula C22H20N2O3." []
synonym: "H3dppshz" EXACT [SUBMITTER:]
synonym: "N-3,3-diphenylpropionylsalicylhydrazine" EXACT [SUBMITTER:]
synonym: "N-3,3-diphenylpropionylsalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "N-3,3-diphenylpropionylsalicylhydrazide" EXACT [SUBMITTER:]
synonym: "N'-(3,3-diphenylpropanoyl)-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H20N2O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1C(=O)NNC(=O)CC(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRIHNTLWSRTOIF-DVIAZDKACP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:52608
name: 2-hydroxy-N'-propionylbenzohydrazide
def: "A carbohydrazide that has formula C10H12N2O3." []
synonym: "H3pshz" EXACT [SUBMITTER:]
synonym: "N-propionylsalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "N-propionylsalicylhydrazine" EXACT [SUBMITTER:]
synonym: "2-hydroxy-N'-propanoylbenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-propionylsalicylhydrazide" EXACT [SUBMITTER:]
synonym: "C10H12N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)NNC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXTBBELJZACUHY-WYCIUFAECJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9196446 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:52609
name: N'-acetyl-2-aminobenzohydrazide
def: "A carbohydrazide that has formula C9H11N3O2." []
synonym: "N-acetylaminobenzhydrazidate" EXACT [SUBMITTER:]
synonym: "N'-acetyl-2-aminobenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4aahz" EXACT [SUBMITTER:]
synonym: "N-acetylaminobenzhydrazine" EXACT [SUBMITTER:]
synonym: "N-acetylaminobenzhydrazide" EXACT [SUBMITTER:]
synonym: "C9H11N3O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NNC(=O)c1ccccc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DASNIOAINRBXFR-WYCIUFAECM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2973072 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:52611
name: N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide
def: "A carbohydrazide that has formula C16H16N2O5." []
synonym: "2,6-dimethoxybenzoylsalicylhydrazide" EXACT [SUBMITTER:]
synonym: "2,6-dimethoxybenzoylsalicylhydrazine" EXACT [SUBMITTER:]
synonym: "2,6-dimethoxybenzoylsalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N2O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHBHUPPOSSJZSN-JLGFQASFCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:2703116 "Gmelin Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454
relationship: has_role CHEBI:52629

[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" EXACT [SUBMITTER:]
synonym: "N-hexanoylsalicylhydrazide" EXACT [SUBMITTER:]
synonym: "N'-hexanoyl-2-hydroxybenzohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hexanoylsalicylhydrazidate" EXACT [SUBMITTER:]
synonym: "H3hshz" EXACT [SUBMITTER:]
synonym: "C13H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)NNC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMTBPVKDEXDZCO-VPQZEOPVCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5556793 "Beilstein Registry Number"
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:38454

[Term]
id: CHEBI:41033
name: benzamidine
alt_id: CHEBI:124804
alt_id: CHEBI:41025
alt_id: CHEBI:3022
def: "A carboxamidine that has formula C7H8N2." []
synonym: "BENZAMIDINE" EXACT [MSDchem:]
synonym: "benzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylamidine" EXACT [ChemIDplus:]
synonym: "Benzamidine" EXACT [KEGG COMPOUND:]
synonym: "C7H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXXJHWLDUBFPOL-BAIWCYJPCH" EXACT InChIKey [ChEBI:]
xref: MSDchem:BEN "MSDchem"
xref: Beilstein:606020 "Beilstein Registry Number"
xref: ChemIDplus:618-39-3 "CAS Registry Number"
xref: Gmelin:326011 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01784 "KEGG COMPOUND"
xref: KEGG COMPOUND:618-39-3 "CAS Registry Number"
is_a: CHEBI:35359
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:38815
name: benzoic anhydride
def: "An acyclic carboxylic anhydride that has formula C14H10O3." []
synonym: "phenyl anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "benzoyl anhydride" EXACT [ChemIDplus:]
synonym: "benzoic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoyl benzoate" EXACT [ChemIDplus:]
synonym: "Benzoesaeureanhydrid" EXACT [ChEBI:]
synonym: "benzoic acid, anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "C14H10O3" RELATED FORMULA [ChEBI:]
synonym: "O=C(OC(=O)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHIHQLCVLOXUJW-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:93-97-0 "CAS Registry Number"
xref: Beilstein:516726 "Beilstein Registry Number"
xref: ChemIDplus:93-97-0 "CAS Registry Number"
xref: Gmelin:28856 "Gmelin Registry Number"
is_a: CHEBI:36631
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:38813
name: benzoximate
def: "An organochlorine acaricide that has formula C18H18ClNO5." []
synonym: "(3-chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl O-benzoyl 3-chloro-2,6-dimethoxy-benzohydroximate" EXACT [ChemIDplus:]
synonym: "benzoximate" EXACT [ChemIDplus:]
synonym: "benzoic 3-chloro-N-ethoxy-2,6-dimethoxybenzimidic anhydride" EXACT [ChemIDplus:]
synonym: "3-chloro-alpha-ethoxyimino-2,6-dimethoxybenzyl benzoate" EXACT [ChemIDplus:]
synonym: "C18H18ClNO5" RELATED FORMULA [ChEBI:]
synonym: "CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZMIHNKNQJJVRO-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2783319 "Beilstein Registry Number"
xref: ChemIDplus:29104-30-1 "CAS Registry Number"
is_a: CHEBI:38657
relationship: has_functional_parent CHEBI:38815

[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
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:45265
name: 1-[4-carboxy-2-(3-pentylamino)phenyl]-5,5-bis(hydroxymethyl)pyrrolidin-2-one
alt_id: CHEBI:221545
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" EXACT [MSDchem:]
synonym: "C18H26N2O5" RELATED FORMULA [ChEBI:]
synonym: "CCC(CC)Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNIJJJRESBVRNB-LQFNOIFHCX" EXACT InChIKey [ChEBI:]
xref: MSDchem:RA2 "MSDchem"
xref: Beilstein:8353672 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30746
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
relationship: has_functional_parent CHEBI:30746

[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" EXACT [ChemIDplus:]
synonym: "Perfluorobenzoic acid" EXACT [ChemIDplus:]
synonym: "C7HF5O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1c(F)c(F)c(F)c(F)c1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZERDTREOUSUHF-NDKGDYFDCD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:602-94-8 "CAS Registry Number"
xref: ChemIDplus:602-94-8 "CAS Registry Number"
xref: Beilstein:2054395 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30746
is_a: CHEBI:37143

[Term]
id: CHEBI:39425
name: pentafluorobenzoyl chloride
def: "An organofluorine compound that has formula C7ClF5O." []
synonym: "pentafluorobenzoyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5,6-pentafluorobenzoyl chloride" EXACT [ChEBI:]
synonym: "C7ClF5O" RELATED FORMULA [ChemIDplus:]
synonym: "Fc1c(F)c(F)c(C(Cl)=O)c(F)c1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7ClF5O/c8-7(14)1-2(9)4(11)6(13)5(12)3(1)10" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYHOHFDYWMPGJY-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2251-50-5 "CAS Registry Number"
xref: Beilstein:2054397 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2251-50-5 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_role CHEBI:33893
relationship: has_functional_parent CHEBI:46796

[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
relationship: has_functional_parent CHEBI:30746
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
relationship: has_functional_parent CHEBI:30746
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
relationship: has_functional_parent CHEBI:30746
is_a: CHEBI:48891

[Term]
id: CHEBI:171408
name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
alt_id: CHEBI:40479
is_a: CHEBI:48435
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:48543
name: benzoyloxy group
relationship: is_substituent_group_from CHEBI:30746
is_a: CHEBI:33456

[Term]
id: CHEBI:49223
name: 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid
synonym: "2-(3-carboxy-3-oxoprop-1-en-1-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Carboxybenzalpyruvate" EXACT [ChemIDplus:]
synonym: "2-Cbap" EXACT [ChemIDplus:]
synonym: "C11H8O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1C(O)=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-YENFCIRVCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85896-59-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30746
relationship: has_functional_parent CHEBI:35897

[Term]
id: CHEBI:15612
name: (3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid
alt_id: CHEBI:194
alt_id: CHEBI:18557
alt_id: CHEBI:10877
def: "A 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid that has formula C11H8O5." []
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-enoate" EXACT [KEGG COMPOUND:]
synonym: "trans-2'-Carboxybenzalpyruvate" EXACT [KEGG COMPOUND:]
synonym: "(3E)-4-(2-carboxyphenyl)-2-oxobut-3-enoate" EXACT [UniProt:]
synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)\\C=C\\c1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-PZYWNGMVDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01275 "KEGG COMPOUND"
is_a: CHEBI:49223

[Term]
id: CHEBI:49222
name: (3Z)-4-(2-carboxyphenyl)-2-oxobut-3-enoic acid
def: "A 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid that has formula C11H8O5." []
synonym: "2-[(1Z)-3-carboxy-3-oxoprop-1-en-1-yl]benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2'-Carboxybenzalpyruvate" EXACT [KEGG COMPOUND:]
synonym: "(3Z)-4-(2-Carboxyphenyl)-2-oxobut-3-enoate" EXACT [KEGG COMPOUND:]
synonym: "C11H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)\\C=C/c1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APKXMKWCGDBYNV-JISKVSBMDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16149 "KEGG COMPOUND"
is_a: CHEBI:49223


[Term]
id: CHEBI:40813
name: 4-methoxybenzoic acid
alt_id: CHEBI:1889
alt_id: CHEBI:40807
alt_id: CHEBI:126108
def: "A methoxybenzoic acid that has formula C8H8O3." []
synonym: "4-Anisic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Methoxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "4-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-anisic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-methoxybenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "draconic acid" EXACT [NIST Chemistry WebBook:]
synonym: "anisic acid" EXACT [ChemIDplus:]
synonym: "4-METHOXYBENZOIC ACID" EXACT [MSDchem:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEYHEAKUIGZSGI-BGGKNDAXCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02519 "KEGG COMPOUND"
xref: ChemIDplus:100-09-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-09-4 "CAS Registry Number"
xref: Gmelin:3499 "Gmelin Registry Number"
xref: KEGG COMPOUND:100-09-4 "CAS Registry Number"
xref: Beilstein:508910 "Beilstein Registry Number"
xref: ChemIDplus:1335-08-6 "CAS Registry Number"
xref: MSDchem:ANN "MSDchem"
relationship: has_functional_parent CHEBI:30746
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTIBHEBNILDQKX-QPMHIXNJDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05809 "KEGG COMPOUND"
is_a: CHEBI:25389
relationship: has_functional_parent CHEBI:30746
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" EXACT [ChemIDplus:]
synonym: "all-trans-3-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-4-hydroxybenzoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKMQQQABIGIHGL-ASCXXEMWDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13425 "KEGG COMPOUND"
xref: ChemIDplus:65848-03-5 "CAS Registry Number"
is_a: CHEBI:25389
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:24676
name: hydroxybenzoic acids
is_a: CHEBI:22723
is_a: CHEBI:35868
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:23778
name: dihydroxybenzoic acid
synonym: "dihydroxybenzoic acids" EXACT [ChEBI:]
is_a: CHEBI:24676

[Term]
id: CHEBI:32807
name: o-orsellinic acid
alt_id: CHEBI:7791
alt_id: CHEBI:25621
alt_id: CHEBI:603165
def: "A dihydroxybenzoic acid that has formula C8H8O4." []
synonym: "2,4-dihydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "orsellic acid" EXACT [ChemIDplus:]
synonym: "Orsellinsaeure" EXACT [ChEBI:]
synonym: "4,6-Dihydroxy-o-toluic acid" EXACT [KEGG COMPOUND:]
synonym: "2,4-Dihydroxy-6-methylbenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "o-Orsellinic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMKYESDOVDKZKV-WXRBYKJCCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:480-64-8 "CAS Registry Number"
xref: Beilstein:2211027 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK13010001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01839 "KEGG COMPOUND"
xref: KEGG COMPOUND:480-64-8 "CAS Registry Number"
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:25725
alt_id: CHEBI:14701
def: "A benzoate ester that has formula C16H14O7." []
synonym: "Lecanoric acid" EXACT [ChemIDplus:]
synonym: "2,4-Dihydroxy-6-methylbenzoic acid 4-carboxy-3-hydroxy-5-methylphenyl ester" EXACT [ChemIDplus:]
synonym: "4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lecanoric acid" EXACT [KEGG COMPOUND:]
synonym: "Orsellinate depside" EXACT [KEGG COMPOUND:]
synonym: "orsellinate depside" EXACT [UniProt:]
synonym: "C16H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(O)=O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEMSJKZDHNSSEW-UYBDAZJACH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK13080001 "LIPID MAPS instance"
xref: ChemIDplus:480-56-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02868 "KEGG COMPOUND"
is_a: CHEBI:36054
relationship: has_functional_parent CHEBI:32807


[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-(1-methylethyl)benzoic acid" EXACT [ChEBI:]
synonym: "2,3-dihydroxy-4-isopropylbenzoic acid" EXACT [ChEBI:]
synonym: "4-isopropyl-o-pyrocatechuic acid" EXACT [ChEBI:]
synonym: "2,3-dihydroxy-4-(propan-2-yl)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroxy-p-cumate" EXACT [KEGG COMPOUND:]
synonym: "C10H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(C(O)=O)c(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHDLAGPONFNQMZ-NDKGDYFDCN" EXACT InChIKey [ChEBI:]
xref: UM-BBD:19420-61-2 "CAS Registry Number"
xref: Beilstein:2722152 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06580 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28122
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:622557
alt_id: CHEBI:11654
alt_id: CHEBI:1273
def: "A dihydroxybenzoic acid that has formula C14H10O8." []
synonym: "2-Protocatechuoyl phloroglucinolcarboxylate" EXACT [ChemIDplus:]
synonym: "2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4DiOH-6(2,4DiOHBenAcid)BenzAcid" EXACT [ChemIDplus:]
synonym: "2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "2-Protocatechoylphloroglucinolcarboxylate" EXACT [KEGG COMPOUND:]
synonym: "C14H10O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1c(O)cc(O)cc1OC(=O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRXIELRCPYIEQI-LILDFLRNCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3005017 "Beilstein Registry Number"
xref: ChemIDplus:30048-34-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04524 "KEGG COMPOUND"
is_a: CHEBI:23778
is_a: CHEBI:36054


[Term]
id: CHEBI:50775
name: 3-decaprenyl-4,5-dihydroxybenzoic acid
def: "A dihydroxybenzoic acid that has formula C57H86O4." []
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: "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\\CC\\C(C)=C\\Cc1cc(cc(O)c1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h60H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGWUGDIATLOPBN-JUUFKRRRDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23778

[Term]
id: CHEBI:25389
name: monohydroxybenzoic acid
synonym: "monohydroxybenzoic acids" EXACT [ChEBI:]
is_a: CHEBI:24676

[Term]
id: CHEBI:30816
name: vanillic acid
alt_id: CHEBI:297091
alt_id: CHEBI:27278
alt_id: CHEBI:9933
def: "A methoxybenzoic acid that has formula C8H8O4." []
synonym: "4-hydroxy-3-methoxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-3-methoxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKOLLVMJNQIZCI-KZFATGLACH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208364 "Beilstein Registry Number"
xref: Gmelin:1472811 "Gmelin Registry Number"
xref: ChemIDplus:121-34-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:121-34-6 "CAS Registry Number"
xref: KEGG COMPOUND:121-34-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06672 "KEGG COMPOUND"
is_a: CHEBI:25389
is_a: CHEBI:25238
relationship: is_conjugate_acid_of CHEBI:16632

[Term]
id: CHEBI:46477
name: methyl vanillate
alt_id: CHEBI:602618
alt_id: CHEBI:564001
alt_id: CHEBI:545952
def: "A benzoate ester that has formula C9H10O4." []
synonym: "methyl 4-hydroxy-3-methoxybenzoate" RELATED [MSDchem:]
synonym: "Methyl 3-methoxy-4-hydroxybenzoate" EXACT [ChemIDplus:]
synonym: "VANILLATE" EXACT [MSDchem:]
synonym: "methyl 4-hydroxy-3-methoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-3-methoxybenzoic acid methyl ester" EXACT [ChemIDplus:]
synonym: "Vanillic acid, methyl ester" EXACT [ChemIDplus:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)c1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVWTXUYLKBHMOX-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1369113 "Beilstein Registry Number"
xref: ChemIDplus:3943-74-6 "CAS Registry Number"
xref: MSDchem:VXX "MSDchem"
relationship: has_functional_parent CHEBI:30816
is_a: CHEBI:36054

[Term]
id: CHEBI:50776
name: 3-decaprenyl-4-hydroxy-5-methoxybenzoic acid
def: "A methoxybenzoic acid that has formula C58H88O4." []
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)CC\\C=C(/C)C)c1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h60H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCQCNOIKXGNDLX-ZXZZKFFLDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25238
is_a: CHEBI:25389

[Term]
id: CHEBI:50778
name: hydroxybenzoic acid
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:26597
alt_id: CHEBI:9006
alt_id: CHEBI:45521
alt_id: CHEBI:101362
def: "ortho-Hydroxylated benzoic acid." []
synonym: "2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-carboxyphenol" EXACT [NIST Chemistry WebBook:]
synonym: "2-carboxyphenol" EXACT [NIST Chemistry WebBook:]
synonym: "o-hydroxybenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "o-Hydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "Salicylic acid" EXACT [KEGG COMPOUND:]
synonym: "2-HYDROXYBENZOIC ACID" EXACT [MSDchem:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGSDEFSMJLZEOE-BGGKNDAXCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:69-72-7 "CAS Registry Number"
xref: Beilstein:774890 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: CiteXplore:3425858 "PubMed citation"
xref: NIST Chemistry WebBook:69-72-7 "CAS Registry Number"
xref: Gmelin:3418 "Gmelin Registry Number"
xref: KEGG COMPOUND:69-72-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00805 "KEGG COMPOUND"
xref: MSDchem:SAL "MSDchem"
relationship: is_conjugate_acid_of CHEBI:30762
is_a: CHEBI:50778
relationship: has_role CHEBI:26158

[Term]
id: CHEBI:39669
name: diflunisal
alt_id: CHEBI:4538
alt_id: CHEBI:39656
alt_id: CHEBI:177652
synonym: "2',4'-difluoro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolobid" EXACT [ChemIDplus:]
synonym: "2',4'-difluoro-4-hydroxy-3-biphenylcarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-(hydroxy)-5-(2,4-difluorophenyl)benzoic acid" EXACT [ChemIDplus:]
synonym: "5-(2,4-difluorophenyl)salicylic acid" EXACT [ChemIDplus:]
synonym: "Diflunisal" EXACT [KEGG COMPOUND:]
synonym: "C13H8F2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(ccc1O)-c1ccc(F)cc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUPFGZXOMWLGNK-HCKMINDGCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2654431 "Beilstein Registry Number"
xref: KEGG DRUG:D00130 "KEGG DRUG"
xref: ChemIDplus:22494-42-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:22494-42-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01691 "KEGG COMPOUND"
xref: KEGG COMPOUND:22494-42-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16914
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_functional_parent CHEBI:38584

[Term]
id: CHEBI:15365
name: acetylsalicylic acid
alt_id: CHEBI:2890
alt_id: CHEBI:40705
alt_id: CHEBI:101280
alt_id: CHEBI:22203
alt_id: CHEBI:22188
def: "A benzoic acid derivative carrying an acetoxy group at the 2-position." []
synonym: "o-carboxyphenyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "Azetylsalizylsaeure" EXACT [ChEBI:]
synonym: "acide 2-(acetyloxy)benzoique" EXACT [IUPAC:]
synonym: "Acetylsalicylsaeure" EXACT [ChemIDplus:]
synonym: "ASA" EXACT [ChemIDplus:]
synonym: "acide acetylsalicylique" EXACT INN [ChemIDplus:]
synonym: "Easprin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "acido acetilsalicilico" EXACT INN [NIST Chemistry WebBook:]
synonym: "acidum acetylsalicylicum" EXACT INN [NIST Chemistry WebBook:]
synonym: "o-acetoxybenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "O-acetylsalicylic acid" EXACT [ChemIDplus:]
synonym: "Aspirin" EXACT [KEGG COMPOUND:]
synonym: "2-Acetoxybenzenecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "2-(acetyloxy)benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylsalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "salicylic acid acetate" EXACT [ChemIDplus:]
synonym: "Acetylsalicylate" EXACT [KEGG COMPOUND:]
synonym: "2-acetoxybenzoic acid" EXACT [ChemIDplus:]
synonym: "2-(ACETYLOXY)BENZOIC ACID" EXACT [MSDchem:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Oc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSYNRYMUTXBXSQ-WXRBYKJCCW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00109 "KEGG DRUG"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:779271 "Beilstein Registry Number"
xref: Gmelin:218864 "Gmelin Registry Number"
xref: DrugBank:DB00945 "DrugBank"
xref: ChemIDplus:50-78-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01405 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-78-2 "CAS Registry Number"
xref: MSDchem:AIN "MSDchem"
xref: NIST Chemistry WebBook:50-78-2 "CAS Registry Number"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_functional_parent CHEBI:16914
relationship: is_conjugate_acid_of CHEBI:13719
is_a: CHEBI:22723

[Term]
id: CHEBI:20023
name: 3-formylsalicylic acid
relationship: has_functional_parent CHEBI:16914

[Term]
id: CHEBI:20367
name: 4-formylsalicylic acid
relationship: has_functional_parent CHEBI:16914

[Term]
id: CHEBI:17637
name: 6-methylsalicylic acid
alt_id: CHEBI:1165
alt_id: CHEBI:545079
alt_id: CHEBI:28178
alt_id: CHEBI:20743
alt_id: CHEBI:605834
alt_id: CHEBI:19649
alt_id: CHEBI:2218
synonym: "2-hydroxy-6-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Cresotic acid" EXACT [ChemIDplus:]
synonym: "6-Hydroxy-o-toluic acid" EXACT [ChemIDplus:]
synonym: "6-Methylsalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "Methylsalicylic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(O)c1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCJMNOSIAGSZBM-KZFATGLACI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208693 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK13010002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02657 "KEGG COMPOUND"
xref: KEGG COMPOUND:567-61-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16914
relationship: is_conjugate_acid_of CHEBI:36658

[Term]
id: CHEBI:32587
name: 2-hydroxybenzoyl-CoA
synonym: "salicoyl-CoA" EXACT [ChEBI:]
synonym: "2-hydroxybenzoyl-coenzyme A" EXACT [ChEBI:]
synonym: "o-hydroxybenzoyl-CoA" EXACT [ChEBI:]
synonym: "salicoyl-coenzyme A" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTKKDFTVSNSVEE-FZLCGISXDX" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:16914

[Term]
id: CHEBI:38703
name: isopropyl salicylate
def: "Isopropyl ester of salicylic acid." []
synonym: "1-methylethyl 2-hydroxybenzoate" EXACT [IUPAC:]
synonym: "Salicylic acid, isopropyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "propan-2-yl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iso-propyl salicylate" EXACT [NIST Chemistry WebBook:]
synonym: "Isopropyl o-hydroxybenzoate" EXACT [NIST Chemistry WebBook:]
synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)OC(=O)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEULQIJMIOWCHB-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:607-85-2 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: NIST Chemistry WebBook:607-85-2 "CAS Registry Number"
xref: Beilstein:2615569 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16914
is_a: CHEBI:36054

[Term]
id: CHEBI:6009
name: isofenpho
def: "A phosphonic ester that has formula C15H24NO4PS." []
synonym: "2-[[ethoxy[(1-methylethyl)amino]phosphinothioyl]oxy]benzoic acid 1-methylethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "1-methylethyl-2-((ethoxy((1-methylethyl)amino)phosphinothioyl)oxy) benzoate" EXACT [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" EXACT [IUPAC:]
synonym: "isopropylsalicylate, O-ester with O-ethyl isopropylphosphoramidothioate" EXACT [ChemIDplus:]
synonym: "O-ethyl O-(2-isopropoxycarbonyl)phenyl isopropylphosphoramidothioate" EXACT [ChemIDplus:]
synonym: "isophenphos" EXACT [ChemIDplus:]
synonym: "isopropyl 2-{[ethoxy(isopropylamino)phosphorothioyl]oxy}benzoate" EXACT [IUPAC:]
synonym: "Isofenphos" EXACT [KEGG COMPOUND:]
synonym: "Oftanol" EXACT [ChemIDplus:]
synonym: "C15H24NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOQADATXFBOEGG-WYUMXYHSCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25311-71-1 "CAS Registry Number"
xref: KEGG COMPOUND:25311-71-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:25311-71-1 "CAS Registry Number"
xref: Beilstein:2949615 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11002 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
is_a: CHEBI:37592
is_a: CHEBI:37735
relationship: has_functional_parent CHEBI:38703

[Term]
id: CHEBI:38704
name: isocarbopho
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" EXACT [ChemIDplus:]
synonym: "Isopropyl 2-((aminomethoxyphosphinothioyl)oxy)benzoate" EXACT [ChemIDplus:]
synonym: "isopropyl O-(methoxyaminothiophosphoryl)salicylate" EXACT [ChEBI:]
synonym: "C11H16NO4PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(N)(=S)Oc1ccccc1C(=O)OC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFVOXLJXJBQDEF-GAJRPKRDCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24353-61-5 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
is_a: CHEBI:37592
is_a: CHEBI:37735
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289
relationship: has_functional_parent CHEBI:38703

[Term]
id: CHEBI:6775
name: mesalamine
alt_id: CHEBI:133202
def: "An aromatic amine that has formula C7H7NO3." []
synonym: "5-amino-2-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mesalazinum" EXACT [ChemIDplus:]
synonym: "Mesalazine" EXACT [KEGG DRUG:]
synonym: "Fisalamine" EXACT BRAND_NAME [DrugBank:]
synonym: "Mesalazina" EXACT [ChemIDplus:]
synonym: "Iialda" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Salofalk" EXACT BRAND_NAME [DrugBank:]
synonym: "5-Aminosalicylic acid" EXACT [ChemIDplus:]
synonym: "p-Aminosalicylsaeure" EXACT [ChEBI:]
synonym: "mesalazine" EXACT INN [DrugBank:]
synonym: "Asacol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Mesasal" EXACT BRAND_NAME [DrugBank:]
synonym: "5-ASA" EXACT [ChemIDplus:]
synonym: "Asacolitin" EXACT BRAND_NAME [DrugBank:]
synonym: "3-carboxy-4-hydroxyaniline" EXACT [ChEBI:]
synonym: "Pentasa" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Lixacol" EXACT BRAND_NAME [DrugBank:]
synonym: "Rowasa" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Canasa" EXACT BRAND_NAME [DrugBank:]
synonym: "Claversal" EXACT BRAND_NAME [DrugBank:]
synonym: "m-Aminosalicylic acid" EXACT [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "Nc1ccc(O)c(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBOPZPXVLCULAV-KZFATGLACE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2090421 "Beilstein Registry Number"
xref: KEGG DRUG:D00377 "KEGG DRUG"
xref: DrugBank:DB00244 "DrugBank"
relationship: has_functional_parent CHEBI:16914
is_a: CHEBI:33860
relationship: has_role CHEBI:35475
relationship: is_conjugate_acid_of CHEBI:20551

[Term]
id: CHEBI:53648
name: 2-hydroxy-3,5-dinitrobenzoic acid
def: "A 2-hydroxybenzoic acid compound having nitro substituents at the 3- and 5-positions." []
synonym: "3,5-Dinitrosalicylate" EXACT [ChemIDplus:]
synonym: "o-dinitrocarboxylphenol" EXACT [ChEBI:]
synonym: "3,5-Dinitrosalicylic acid" EXACT [ChemIDplus:]
synonym: "3,5-Dinitro-2-hydroxybenzoic acid" EXACT [ChemIDplus:]
synonym: "o-DNCP" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWFUFLREGJMOIZ-WXRBYKJCCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:609-99-4 "CAS Registry Number"
xref: ChemIDplus:609-99-4 "CAS Registry Number"
xref: Beilstein:2220661 "Beilstein Registry Number"
xref: Gmelin:5309 "Gmelin Registry Number"
xref: CiteXplore:6182245 "PubMed citation"
is_a: CHEBI:50778
relationship: has_functional_parent CHEBI:16914
is_a: CHEBI:35716

[Term]
id: CHEBI:34918
name: phenyl salicylate
def: "Phenyl ester of salicylic acid." []
synonym: "2-Phenoxycarbonylphenol" EXACT [ChemIDplus:]
synonym: "Phenyl-2-hydroxybenzoate" EXACT [ChemIDplus:]
synonym: "Phenol salicylate" EXACT [ChemIDplus:]
synonym: "phenyl 2-hydroxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-benzoic acid phenyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "C13H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1C(=O)Oc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:393969 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: NIST Chemistry WebBook:118-55-8 "CAS Registry Number"
xref: Gmelin:219822 "Gmelin Registry Number"
xref: ChemIDplus:118-55-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14163 "KEGG COMPOUND"
is_a: CHEBI:36054
relationship: has_functional_parent CHEBI:16914

[Term]
id: CHEBI:30764
name: 3-hydroxybenzoic acid
alt_id: CHEBI:20064
alt_id: CHEBI:206021
alt_id: CHEBI:1538
alt_id: CHEBI:39892
def: "A hydroxybenzoic acid that has formula C7H6O3." []
synonym: "m-salicylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-carboxyphenol" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxybenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "m-Hydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "3-HYDROXYBENZOIC ACID" EXACT [MSDchem:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJFXRHURBJZNAO-BGGKNDAXCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:508160 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:99-06-9 "CAS Registry Number"
xref: ChemIDplus:99-06-9 "CAS Registry Number"
xref: Gmelin:3338 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00587 "KEGG COMPOUND"
xref: KEGG COMPOUND:99-06-9 "CAS Registry Number"
xref: MSDchem:3HB "MSDchem"
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:1539
alt_id: CHEBI:11829
def: "The S-3-hydroxybenzoyl derivative of CoA." []
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTBCMZVWWNFUFR-FZLCGISXDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05195 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:30764
relationship: is_conjugate_acid_of CHEBI:57342
is_a: CHEBI:17984

[Term]
id: CHEBI:30763
name: 4-hydroxybenzoic acid
alt_id: CHEBI:1858
alt_id: CHEBI:113633
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" EXACT [NIST Chemistry WebBook:]
synonym: "4-carboxyphenol" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxybenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxybenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-Hydroxybenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "P-HYDROXYBENZOIC ACID" EXACT [MSDchem:]
synonym: "C7H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJKROLUGYXJWQN-BGGKNDAXCM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:99-96-7 "CAS Registry Number"
xref: Gmelin:3102 "Gmelin Registry Number"
xref: ChemIDplus:99-96-7 "CAS Registry Number"
xref: Beilstein:970950 "Beilstein Registry Number"
xref: KEGG COMPOUND:99-96-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00156 "KEGG COMPOUND"
xref: MSDchem:PHB "MSDchem"
is_a: CHEBI:50778
relationship: is_conjugate_acid_of CHEBI:17879

[Term]
id: CHEBI:15500
name: 4-hydroxybenzoyl-CoA
alt_id: CHEBI:20399
alt_id: CHEBI:1859
alt_id: CHEBI:40998
alt_id: CHEBI:12005
alt_id: CHEBI:12004
def: "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)" EXACT [ChemIDplus:]
synonym: "4-Hydroxybenzoyl-coenzyme A" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTVXPVBFJBTNIJ-FZLCGISXDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27718-41-8 "CAS Registry Number"
xref: ChEBI:c0124 "UM-BBD compID"
xref: KEGG COMPOUND:C02949 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:30763
relationship: is_conjugate_acid_of CHEBI:57356
is_a: CHEBI:17984

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AULKDLUOQCUNOK-WXRBYKJCCH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15589368 "PubMed citation"
is_a: CHEBI:25389
relationship: has_functional_parent CHEBI:30746
relationship: is_conjugate_acid_of CHEBI:53686
relationship: has_functional_parent CHEBI:30763

[Term]
id: CHEBI:267413
name: balsalazide
def: "5-Aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-beta-alanine via an azo bond. It is a prodrug, releasing the anti-inflammatory mesalazine in the large intestine. Generally administered as its disodium salt, it is used in the treatment of ulcerative colitis." []
synonym: "balsalazide" RELATED INN [ChemIDplus:]
synonym: "balsalazidum" EXACT INN [ChemIDplus:]
synonym: "(E)-5-((4-(((2-carboxyethyl)amino)carbonyl)phenyl)azo)-2-hydroxybenzoic acid" EXACT [ChemIDplus:]
synonym: "balsalazido" EXACT [ChemIDplus:]
synonym: "balsalazida" EXACT 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" EXACT [ChEBI:]
synonym: "3-(2-{4-[(2-carboxyethyl)carbamoyl]phenyl}hydrazinylidene)-6-oxocyclohexa-1,4-diene-1-carboxylic acid" EXACT [IUPAC:]
synonym: "(E)-5-({p-[(2-carboxyethyl)carbamoyl]phenyl}azo)-2-salicylic acid" EXACT [ChEBI:]
synonym: "C17H15N3O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCNC(=O)c1ccc(cc1)\\N=N\\c1ccc(O)c(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h18,22,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPOKCKJONYRRHP-RIXHJZRRDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:80573-04-2 "CAS Registry Number"
xref: DrugBank:DB01014 "DrugBank"
xref: Patent:GB2080796 "Patent"
xref: Beilstein:8081576 "Beilstein Registry Number"
xref: Patent:US4412992 "Patent"
xref: KEGG DRUG:D07488 "KEGG DRUG"
is_a: CHEBI:50778
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:55324
relationship: is_conjugate_acid_of CHEBI:59165

[Term]
id: CHEBI:27115
name: trihydroxybenzoic acid
synonym: "trihydroxybenzoic acids" EXACT [ChEBI:]
is_a: CHEBI:24676

[Term]
id: CHEBI:30778
name: gallic acid
alt_id: CHEBI:5268
alt_id: CHEBI:158428
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" EXACT [KEGG COMPOUND:]
synonym: "Pyrogallol-5-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNTHITQWFMADLM-WXRBYKJCCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2050274 "Beilstein Registry Number"
xref: ChemIDplus:149-91-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:149-91-7 "CAS Registry Number"
xref: Gmelin:27336 "Gmelin Registry Number"
xref: KEGG COMPOUND:149-91-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01424 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:16918
is_a: CHEBI:27115

[Term]
id: CHEBI:30814
name: digallic acid
alt_id: CHEBI:391110
alt_id: CHEBI:4543
alt_id: CHEBI:23723
def: "A benzoate ester that has formula C14H10O9." []
synonym: "Gallic acid 3-monogallate" EXACT [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 [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COVFEVWNJUOYRL-UYBDAZJACU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2177723 "Beilstein Registry Number"
xref: ChemIDplus:536-08-3 "CAS Registry Number"
xref: KEGG COMPOUND:536-08-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01572 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30778
is_a: CHEBI:36054
relationship: is_conjugate_acid_of CHEBI:17866

[Term]
id: CHEBI:28647
name: 3-O-methylgallic acid
alt_id: CHEBI:1615
synonym: "4,5-Dihydroxy-m-anisic acid" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWCCUYSXAYTNKA-WXRBYKJCCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3934-84-7 "CAS Registry Number"
xref: Beilstein:2695762 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05616 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30778
relationship: is_conjugate_acid_of CHEBI:19950

[Term]
id: CHEBI:37576
name: gallate ester
synonym: "gallate esters" EXACT [ChEBI:]
synonym: "gallate ester" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:30778

[Term]
id: CHEBI:4806
name: (-)-epigallocatechin 3-gallate
alt_id: CHEBI:167987
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" EXACT [ChemIDplus:]
synonym: "EGCG" EXACT [ChemIDplus:]
synonym: "Epigallocatechin 3-gallate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMBWREPUVVBILR-WIYYLYMNBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:989-51-5 "CAS Registry Number"
xref: Beilstein:3658838 "Beilstein Registry Number"
xref: ChemIDplus:989-51-5 "CAS Registry Number"
xref: KEGG COMPOUND:C09731 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:42255
is_a: CHEBI:37576
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:22586

[Term]
id: CHEBI:49215
name: galloyl alpha-D-glucose
synonym: "galloyl alpha-D-glucoses" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:17925
relationship: has_functional_parent CHEBI:30778
is_a: CHEBI:35436

[Term]
id: CHEBI:479
name: 1,2,3,4-tetrakis-O-galloyl-alpha-D-glucose
alt_id: CHEBI:446439
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFLTYUCKJRFDOU-UEKZKNBCBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:132023-50-8 "CAS Registry Number"
xref: KEGG COMPOUND:C10243 "KEGG COMPOUND"
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" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:15903
relationship: has_functional_parent CHEBI:30778
is_a: CHEBI:22798

[Term]
id: CHEBI:18082
name: 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
alt_id: CHEBI:477
alt_id: CHEBI:446282
alt_id: CHEBI:18854
alt_id: CHEBI:11132
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" EXACT [ChemIDplus:]
synonym: "beta-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate)" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJYNZEYHSMRWBK-NIKIMHBIBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14937-32-7 "CAS Registry Number"
xref: KEGG COMPOUND:C04576 "KEGG COMPOUND"
xref: KEGG COMPOUND:14937-32-7 "CAS Registry Number"
xref: Beilstein:79674 "Beilstein Registry Number"
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:605308
alt_id: CHEBI:584793
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RATQVALKDAUZBW-XPMKZLBQBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3584855 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04516 "KEGG COMPOUND"
is_a: CHEBI:24183

[Term]
id: CHEBI:27395
name: 1,2,6-tris-O-galloyl-beta-D-glucose
alt_id: CHEBI:584791
alt_id: CHEBI:610487
alt_id: CHEBI:562871
alt_id: CHEBI:18976
alt_id: CHEBI:649
alt_id: CHEBI:565715
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLENXGNWVNSBQG-VFTFQOQOBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4228809 "Beilstein Registry Number"
xref: KEGG COMPOUND:79886-49-0 "CAS Registry Number"
xref: KEGG COMPOUND:C04360 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30778
relationship: has_functional_parent CHEBI:15903
is_a: CHEBI:24183

[Term]
id: CHEBI:15723
name: 1,6-bis-O-galloyl-beta-D-glucose
alt_id: CHEBI:11211
alt_id: CHEBI:584790
alt_id: CHEBI:650
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" EXACT [KEGG COMPOUND:]
synonym: "1-O,6-O-digalloyl-beta-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYGRISUQIZNHGM-IVABAYMNBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04101 "KEGG COMPOUND"
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
alt_id: CHEBI:584789
alt_id: CHEBI:582177
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" EXACT [KEGG COMPOUND:]
synonym: "beta-Glucogallin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDVRUDXLQBVIKP-HQHREHCSBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:554-37-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01158 "KEGG COMPOUND"
is_a: CHEBI:24183

[Term]
id: CHEBI:9522
name: theogallin
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDPLFHGGZNSKDS-ITKPSWKTDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:17365-11-6 "CAS Registry Number"
xref: KEGG COMPOUND:C10834 "KEGG COMPOUND"
xref: Beilstein:2226689 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30778

[Term]
id: CHEBI:9334
name: sulfasalazine
alt_id: CHEBI:101223
alt_id: CHEBI:267384
def: "A diphenyldiazene compound 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" EXACT [ChemIDplus:]
synonym: "5-(4-(2-Pyridylsulfamoyl)phenylazo)-2-hydroxybenzoic acid" EXACT [ChemIDplus:]
synonym: "5-(p-(2-Pyridylsulfamyl)phenylazo)salicylic acid" EXACT [ChemIDplus:]
synonym: "2-Hydroxy-5-((4-((2-pyridinylamino)sulfonyl)phenyl)azo)benzoic acid" EXACT [ChemIDplus:]
synonym: "5-((p-(2-Pyridylsulfamoyl)phenyl)azo)salicylic acid" EXACT [ChemIDplus:]
synonym: "Salazosulfapiridina" EXACT INN [ChemIDplus:]
synonym: "Salazosulfapyridine" EXACT [KEGG COMPOUND:]
synonym: "Azulfidine" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "sulfasalazine" RELATED INN [ChemIDplus:]
synonym: "2-hydroxy-5-{[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfasalazine" EXACT [KEGG COMPOUND:]
synonym: "Salicylazosulfapyridine" EXACT [KEGG COMPOUND:]
synonym: "Salazosulfapyridinum" EXACT INN [ChemIDplus:]
synonym: "Sulfasalazina" EXACT INN [ChemIDplus:]
synonym: "Sulfasalazinum" EXACT INN [ChemIDplus:]
synonym: "2-Hydroxy-5-[4-(pyridin-2-ylsulfamoyl)-phenylazo]-benzoic acid" EXACT [ChEMBL:]
synonym: "OC(=O)c1cc(ccc1O)\\N=N\\c1ccc(cc1)S(=O)(=O)Nc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCEXYHBECQHGNR-VRAPHGCZDS" EXACT InChIKey [ChEBI:]
xref: Gmelin:2666050 "Gmelin Registry Number"
xref: Patent:US2396145 "Patent"
xref: CiteXplore:2434548 "PubMed citation"
xref: Beilstein:8132868 "Beilstein Registry Number"
xref: ChemIDplus:599-79-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07316 "KEGG COMPOUND"
xref: KEGG DRUG:D00448 "KEGG DRUG"
xref: Beilstein:356241 "Beilstein Registry Number"
xref: DrugBank:DB00795 "DrugBank"
xref: KEGG COMPOUND:599-79-1 "CAS Registry Number"
is_a: CHEBI:24676
relationship: has_role CHEBI:35475
is_a: CHEBI:35358
is_a: CHEBI:26421
is_a: CHEBI:22682
relationship: has_functional_parent CHEBI:45373

[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" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-Dimethoxybenzoic acid" EXACT [ChemIDplus:]
synonym: "3,4-Dimethylprotocatechuic acid" EXACT [ChemIDplus:]
synonym: "Dimethylprotocatechuic acid" EXACT [ChemIDplus:]
synonym: "Veratric acid" EXACT [ChemIDplus:]
synonym: "Veratrumenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1OC)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAUAQNGYDSHRET-KZFATGLACJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:93-07-2 "CAS Registry Number"
xref: ChemIDplus:93-07-2 "CAS Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: CiteXplore:8911701 "PubMed citation"
xref: Beilstein:518285 "Beilstein Registry Number"
xref: Gmelin:1007934 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Tri-O-methylgallic acid" EXACT [ChemIDplus:]
synonym: "Trimethylgallic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Gallic acid trimethyl ether" EXACT [ChemIDplus:]
synonym: "5-methoxy-veratric acid" EXACT [ChemIDplus:]
synonym: "C10H12O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJSOFNCYXJUNBT-WXRBYKJCCD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3377143 "PubMed citation"
xref: Beilstein:884655 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:118-41-2 "CAS Registry Number"
xref: ChemIDplus:118-41-2 "CAS Registry Number"
is_a: CHEBI:22723
relationship: has_functional_parent CHEBI:30746
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXKSEEXWAGLOIY-HCKMINDGCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:9212723 "Beilstein Registry Number"
is_a: CHEBI:35358
is_a: CHEBI:26144
relationship: has_functional_parent CHEBI:30746

[Term]
id: CHEBI:23412
name: cumic acid
synonym: "cumic acids" EXACT [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:28122
name: p-cumic acid
alt_id: CHEBI:287572
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" EXACT [ChemIDplus:]
synonym: "4-Isopropylbenzoic acid" EXACT [ChemIDplus:]
synonym: "Cumic acid" EXACT [ChemIDplus:]
synonym: "Cuminic acid" EXACT [ChemIDplus:]
synonym: "4-(1-Methylethyl)benzoic acid" EXACT [ChemIDplus:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKMXAIVXVKGGFM-WXRBYKJCCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907514 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:536-66-3 "CAS Registry Number"
xref: ChemIDplus:536-66-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06578 "KEGG COMPOUND"
xref: KEGG COMPOUND:536-66-3 "CAS Registry Number"
is_a: CHEBI:23412
relationship: is_conjugate_acid_of CHEBI:25822

[Term]
id: CHEBI:23984
name: ethoxybenzoic acid
synonym: "ethoxybenzoic acids" EXACT [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:25238
name: methoxybenzoic acid
synonym: "methoxybenzoic acids" EXACT [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" EXACT [ChEBI:]
synonym: "2-Methoxy-benzoic acid" EXACT [ChEMBL:]
synonym: "2-Anisic acid" EXACT [ChemIDplus:]
synonym: "Salicylic acid methyl ether" EXACT [ChemIDplus:]
synonym: "ortho-methoxybenzoic acid" EXACT [ChEBI:]
synonym: "o-Methoxybenzoic acid" EXACT [ChemIDplus:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILUJQPXNXACGAN-BGGKNDAXCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:509929 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:579-75-9 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: CiteXplore:3425858 "PubMed citation"
xref: ChemIDplus:579-75-9 "CAS Registry Number"
is_a: CHEBI:25238
relationship: has_role CHEBI:35475
relationship: is_conjugate_acid_of CHEBI:59128

[Term]
id: CHEBI:25280
name: methylbenzoic acid
synonym: "methylbenzoic acids" EXACT [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:36632
name: o-toluic acid
alt_id: CHEBI:19782
alt_id: CHEBI:10610
alt_id: CHEBI:288167
def: "A methylbenzoic acid that has formula C8H8O2." []
synonym: "Orthotoluic acid" EXACT [ChEBI:]
synonym: "2-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Toluylic acid" EXACT [ChEBI:]
synonym: "2-toluic acid" EXACT [ChEBI:]
synonym: "o-Toluic Acid" EXACT [KEGG COMPOUND:]
synonym: "2-Methylbenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWLPBLYKEWSWPD-BGGKNDAXCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:118-90-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:118-90-1 "CAS Registry Number"
xref: Beilstein:1072103 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07215 "KEGG COMPOUND"
xref: KEGG COMPOUND:118-90-1 "CAS Registry Number"
is_a: CHEBI:25280
relationship: is_conjugate_acid_of CHEBI:28872

[Term]
id: CHEBI:36635
name: p-toluic acid
alt_id: CHEBI:9623
alt_id: CHEBI:20482
alt_id: CHEBI:125715
alt_id: CHEBI:47121
def: "A methylbenzoic acid that has formula C8H8O2." []
synonym: "p-Toluylic acid" EXACT [ChemIDplus:]
synonym: "p-Carboxytoluene" EXACT [ChemIDplus:]
synonym: "4-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Toluic acid" EXACT [ChemIDplus:]
synonym: "p-Methylbenzoic acid" EXACT [ChemIDplus:]
synonym: "para-Toluic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Toluenecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Methylbenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "p-Toluic acid" EXACT [KEGG COMPOUND:]
synonym: "Crithminic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPNBBFKOUUSUDB-BGGKNDAXCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-94-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:99-94-5 "CAS Registry Number"
xref: Beilstein:507600 "Beilstein Registry Number"
xref: KEGG COMPOUND:99-94-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01454 "KEGG COMPOUND"
is_a: CHEBI:25280
relationship: is_conjugate_acid_of CHEBI:28856

[Term]
id: CHEBI:10589
name: m-toluic acid
alt_id: CHEBI:205660
def: "A methylbenzoic acid that has formula C8H8O2." []
synonym: "3-toluic acid" EXACT [ChemIDplus:]
synonym: "m-Toluic Acid" EXACT [KEGG COMPOUND:]
synonym: "meta-Toluic acid" EXACT [ChemIDplus:]
synonym: "beta-Methylbenzoic acid" EXACT [ChemIDplus:]
synonym: "3-methylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Toluylic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Bethylbenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPSDUZXPYCFOSQ-BGGKNDAXCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:970526 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07211 "KEGG COMPOUND"
xref: ChemIDplus:99-04-7 "CAS Registry Number"
xref: KEGG COMPOUND:99-04-7 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:28795
is_a: CHEBI:25280

[Term]
id: CHEBI:25553
name: nitrobenzoic acid
synonym: "nitrobenzoic acids" EXACT [ChEBI:]
is_a: CHEBI:22723

[Term]
id: CHEBI:26825
name: sulfobenzoic acid
synonym: "sulfobenzoic acids" EXACT [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." []
synonym: "benzoate ester" EXACT [ChEBI:]
synonym: "benzoate esters" EXACT [ChEBI:]
synonym: "benzoic acid esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:22723

[Term]
id: CHEBI:41237
name: benzyl benzoate
alt_id: CHEBI:330966
alt_id: CHEBI:31267
alt_id: CHEBI:41230
def: "A benzoate ester that has formula C14H12O2." []
synonym: "Benylate" EXACT [ChemIDplus:]
synonym: "benzyl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoic acid, benzyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "phenylmethyl benzoate" EXACT [ChemIDplus:]
synonym: "benzoic acid, phenylmethyl ester" EXACT [ChemIDplus:]
synonym: "BENZOIC ACID PHENYLMETHYLESTER" EXACT [MSDchem:]
synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:]
synonym: "O=C(OCc1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SESFRYSPDFLNCH-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:120-51-4 "CAS Registry Number"
xref: Gmelin:261816 "Gmelin Registry Number"
xref: KEGG DRUG:D01138 "KEGG DRUG"
xref: KEGG COMPOUND:120-51-4 "CAS Registry Number"
xref: ChemIDplus:120-51-4 "CAS Registry Number"
xref: Beilstein:2049280 "Beilstein Registry Number"
xref: MSDchem:BZM "MSDchem"
relationship: has_role CHEBI:36053
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" EXACT [NIST Chemistry WebBook:]
synonym: "benzoic acid tert-butyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "benzoic acid 1,1-dimethylethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "1,1-Dimethylethyl benzoate" EXACT [KEGG COMPOUND:]
synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)OC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYDRKKWPKKEMNZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:774-65-2 "CAS Registry Number"
xref: Beilstein:2042392 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:774-65-2 "CAS Registry Number"
xref: ChemIDplus:774-65-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14709 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYFRSDYVPRIFOE-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:25314-80-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14168 "KEGG COMPOUND"
xref: Beilstein:2049451 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIXNPXUQGCNFPX-RTPSYSNVBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03885 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "cholesta-5,7-dien-3beta-yl benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholesta-5,7-dien-3beta-ol benzoate" EXACT [KEGG COMPOUND:]
synonym: "7-Dehydrocholesterol benzoate" EXACT [KEGG COMPOUND:]
synonym: "7-dehydrocholesteryl benzoate" EXACT [ChemIDplus:]
synonym: "3beta-benzoyloxycholesta-5,7-diene" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHOQNBAZWVTKFK-BVBBTSNEBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3227137 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14673 "KEGG COMPOUND"
xref: ChemIDplus:1182-06-5 "CAS Registry Number"
xref: KEGG COMPOUND:1182-06-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17759
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:163632
name: ethyl 4-\{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy\}benzoate
alt_id: CHEBI:43450
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" EXACT [Patent:]
synonym: "C26H17Cl4NO4" RELATED FORMULA [ChEBI:]
synonym: "COC(O)C(Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl)OC(=O)c1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASAAZMYEEXPXTE-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
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" EXACT [ChemIDplus:]
synonym: "Elyzol" RELATED BRAND_NAME [DrugBank:]
synonym: "Flegyl" EXACT 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" EXACT [ChemIDplus:]
synonym: "Vertisal" RELATED BRAND_NAME [DrugBank:]
synonym: "C13H13N3O4" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1ncc(n1CCOC(=O)c2ccccc2)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUUCCLJJOWSASK-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13182-89-3 "CAS Registry Number"
xref: Beilstein:621902 "Beilstein Registry Number"
xref: DrugBank:DB00916 "DrugBank"
is_a: CHEBI:36054
relationship: has_functional_parent CHEBI:6909

[Term]
id: CHEBI:52073
name: parbenate
def: "A benzoate ester that has formula C11H15NO2." []
synonym: "Ethyl-p-Dimethylaminobenzoate" EXACT [ChEBI:]
synonym: "ethyl 4-(dimethylamino)benzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15NO2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)c1ccc(cc1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZUGPQWGEGAKET-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10287-53-3 "CAS Registry Number"
xref: ChemIDplus:10287-53-3 "CAS Registry Number"
xref: Beilstein:2210233 "Beilstein Registry Number"
is_a: CHEBI:36054

[Term]
id: CHEBI:8430
name: procaine
alt_id: CHEBI:116581
def: "A benzoate ester that has formula C13H20N2O2." []
synonym: "procaina" EXACT INN [ChemIDplus:]
synonym: "p-Aminobenzoic acid 2-diethylaminoethyl ester" EXACT [ChemIDplus:]
synonym: "Vitamin H3" EXACT [ChemIDplus:]
synonym: "beta-(diethylamino)ethyl 4-aminobenzoate" EXACT [NIST Chemistry WebBook:]
synonym: "Procaine" EXACT [KEGG COMPOUND:]
synonym: "2-(diethylamino)ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "procaine" RELATED INN [ChemIDplus:]
synonym: "2-Diethylaminoethyl p-aminobenzoate" EXACT [ChemIDplus:]
synonym: "procainum" EXACT INN [ChemIDplus:]
synonym: "beta-(diethylamino)ethyl p-aminobenzoate" EXACT [NIST Chemistry WebBook:]
synonym: "C13H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCOC(=O)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFDFERRIHVXMIY-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00721 "DrugBank"
xref: CiteXplore:6784593 "PubMed citation"
xref: KEGG DRUG:D08422 "KEGG DRUG"
xref: NIST Chemistry WebBook:59-46-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07375 "KEGG COMPOUND"
xref: Beilstein:913480 "Beilstein Registry Number"
xref: ChemIDplus:59-46-1 "CAS Registry Number"
is_a: CHEBI:36054
relationship: has_functional_parent CHEBI:52153
relationship: has_role CHEBI:36333
relationship: has_role CHEBI:35488
relationship: has_role CHEBI:49110
relationship: is_conjugate_base_of CHEBI:52160

[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" EXACT INN [ChemIDplus:]
synonym: "Benzocainum" EXACT INN [ChemIDplus:]
synonym: "Benzocaine" EXACT INN [ChemIDplus:]
synonym: "4-aminobenzoic acid ethyl ester" EXACT [ChEBI:]
synonym: "p-Carbethoxyaniline" EXACT [NIST Chemistry WebBook:]
synonym: "Ethyl aminobenzoate" EXACT [KEGG COMPOUND:]
synonym: "Ethyl p-aminophenylcarboxylate" EXACT [NIST Chemistry WebBook:]
synonym: "p-Ethoxycarboxylic aniline" EXACT [NIST Chemistry WebBook:]
synonym: "Ethyl p-aminobenzoate" EXACT [NIST Chemistry WebBook:]
synonym: "p-(Ethoxycarbonyl)aniline" EXACT [NIST Chemistry WebBook:]
synonym: "Amben ethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "ethyl 4-aminobenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLFLLBZGZJTVJG-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01086 "DrugBank"
xref: ChEMBL:2579237 "PubMed citation"
xref: ChEMBL:12873507 "PubMed citation"
xref: KEGG DRUG:D00552 "KEGG DRUG"
xref: ChEMBL:10866370 "PubMed citation"
xref: KEGG COMPOUND:94-09-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07527 "KEGG COMPOUND"
xref: ChemIDplus:94-09-7 "CAS Registry Number"
xref: Beilstein:638434 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:94-09-7 "CAS Registry Number"
xref: CiteXplore:1155304 "PubMed citation"
is_a: CHEBI:36054
relationship: has_role CHEBI:48425

[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" EXACT [ChemIDplus:]
synonym: "BENOXINATE" EXACT [ChEMBL:]
synonym: "oxibuprocaina" EXACT INN [ChemIDplus:]
synonym: "oxybuprocaine" RELATED INN [ChemIDplus:]
synonym: "Benoxil" EXACT [ChemIDplus:]
synonym: "Butoxyaminobenzoyldiethylaminoethanol" EXACT [ChemIDplus:]
synonym: "Oxybucaine" EXACT [ChemIDplus:]
synonym: "4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester" EXACT [ChEMBL:]
synonym: "4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester" EXACT [ChemIDplus:]
synonym: "Oxyriprocaine" EXACT [ChemIDplus:]
synonym: "2-(diethylamino)ethyl 4-amino-3-butoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benoxinate" EXACT [DrugBank:]
synonym: "oxybuprocainum" EXACT INN [ChemIDplus:]
synonym: "C17H28N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMHHMUWAYWTMGS-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00892 "DrugBank"
xref: NIST Chemistry WebBook:99-43-4 "CAS Registry Number"
xref: ChemIDplus:99-43-4 "CAS Registry Number"
xref: Beilstein:2288926 "Beilstein Registry Number"
xref: KEGG DRUG:D08319 "KEGG DRUG"
xref: CiteXplore:9989796 "PubMed citation"
xref: CiteXplore:9013953 "PubMed citation"
is_a: CHEBI:36054
relationship: has_role CHEBI:36333
relationship: has_functional_parent CHEBI:52153

[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" EXACT INN [ChemIDplus:]
synonym: "tetracaine" RELATED INN [ChemIDplus:]
synonym: "p-Butylaminobenzoyl-2-dimethylaminoethanol" EXACT [ChemIDplus:]
synonym: "2-(Dimethylamino)ethyl p-(butylamino)benzoate" EXACT [ChemIDplus:]
synonym: "Diaethylaminoaethanol ester der p-butylaminobenzoesaeure" EXACT [ChemIDplus:]
synonym: "tetracaina" EXACT INN [ChemIDplus:]
synonym: "C15H24N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCNc1ccc(cc1)C(=O)OCCN(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKCBAIGFKIBETG-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00551 "KEGG DRUG"
xref: ChemIDplus:94-24-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07526 "KEGG COMPOUND"
xref: Beilstein:2216051 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:94-24-6 "CAS Registry Number"
xref: CiteXplore:9989796 "PubMed citation"
is_a: CHEBI:36054
relationship: has_role CHEBI:36333

[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
relationship: has_functional_parent CHEBI:17568
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" EXACT [ChemIDplus:]
synonym: "2-(aminocarbonyl)benzoic acid" EXACT [ChemIDplus:]
synonym: "o-Carbamoylbenzoic acid" EXACT [ChemIDplus:]
synonym: "2-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phthalic monoamide" EXACT [ChemIDplus:]
synonym: "Phthalamic acid" EXACT [ChemIDplus:]
synonym: "Phthalamide acid" EXACT [ChemIDplus:]
synonym: "Phthalic acid monoamide" EXACT [ChemIDplus:]
synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)c1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYMRPDYINXWJFU-NTGMBSGFCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88-97-1 "CAS Registry Number"
xref: Beilstein:1868205 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C8H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "NC(=O)c1cccc(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVUKYCZRWSQGAS-NTGMBSGFCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2045545 "Beilstein Registry Number"
xref: ChemIDplus:4481-28-1 "CAS Registry Number"
is_a: CHEBI:50735

[Term]
id: CHEBI:50738
name: 4-carbamoylbenzoic acid
alt_id: CHEBI:315384
def: "A carbamoylbenzoic acid that has formula C8H7NO3." []
synonym: "4-(aminocarbonyl)benzoic acid" EXACT [ChEBI:]
synonym: "4-carbamoylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7NO3" RELATED FORMULA [ChEBI:]
synonym: "NC(=O)c1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)/f/h11H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMHSCWJIDIKGNZ-NTGMBSGFCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:387658 "Beilstein Registry Number"
is_a: CHEBI:50735

[Term]
id: CHEBI:32181
name: tamibarotene
alt_id: CHEBI:133589
def: "A 1,2,3,4-tetrahydronaphthalene that has formula C22H25NO3." []
synonym: "retinobenzoic acid" EXACT [DrugBank:]
synonym: "Amnoid" EXACT BRAND_NAME [DrugBank:]
synonym: "Tamibaro" EXACT BRAND_NAME [DrugBank:]
synonym: "Tamibarotene" EXACT [KEGG COMPOUND:]
synonym: "Am 80" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUTNCGKQJGXKEM-HPRFPMAVCL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB04942 "DrugBank"
xref: KEGG DRUG:D01418 "KEGG DRUG"
xref: KEGG COMPOUND:94497-51-5 "CAS Registry Number"
xref: Beilstein:3564473 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12864 "KEGG COMPOUND"
xref: ChemIDplus:94497-51-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:50738
is_a: CHEBI:36786
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50741

[Term]
id: CHEBI:50859
name: bexarotene
alt_id: CHEBI:219498
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" EXACT [ChemIDplus:]
synonym: "bexarotenum" EXACT INN [ChEBI:]
synonym: "bexarotene" RELATED INN [ChEBI:]
synonym: "bexaroteno" EXACT 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)c3ccc(cc3)C(O)=O)C(C)(C)CCC2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAVMQTYZDKMPEU-LNNLXFCOCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:153559-49-0 "CAS Registry Number"
xref: KEGG DRUG:D03106 "KEGG DRUG"
xref: DrugBank:DB00307 "DrugBank"
xref: Patent:WO9321146 "Patent"
xref: Patent:US5466861 "Patent"
is_a: CHEBI:26537
relationship: has_role CHEBI:35610
is_a: CHEBI:22723
is_a: CHEBI:25477

[Term]
id: CHEBI:51312
name: dehypoxanthine futalosine
def: "A benzoic acid that has formula C14H16O7." []
synonym: "3-{3-[(2R,3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl]propanoyl}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "de(hypoxanthine)futalosine" EXACT [ChEBI:]
synonym: "de-hypoxanthine futalosine" EXACT [ChEBI:]
synonym: "C14H16O7" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](CCC(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWPBBHHZDYSYMS-TVTNTMOODH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22723
relationship: has_functional_parent CHEBI:51310


[Term]
id: CHEBI:51934
name: CBQCA reagent
def: "A benzoic acid that has formula C18H11NO4." []
synonym: "4-[(2-formyl-3-quinolinyl)carbonyl]-benzoic acid" EXACT [ChEBI:]
synonym: "3-(4-Carboxybenzoyl)quinoline-2-carboxaldehyde" EXACT [ChEBI:]
synonym: "3-(4-Carboxybenzoyl)-2-quinolinecarboxaldehyde" EXACT [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)c3ccc(cc3)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWNLTKCQHFZFHN-QWOVJGMICC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4354933 "Beilstein Registry Number"
xref: ChemIDplus:131124-59-9 "CAS Registry Number"
is_a: CHEBI:22723
is_a: CHEBI:26513
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "o-iodosylbenzoic acid" EXACT [SUBMITTER:]
synonym: "2-Iodosylbenzoic acid" EXACT [ChemIDplus:]
synonym: "o-Iodosobenzoic acid" EXACT [ChemIDplus:]
synonym: "2-iodosylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5IO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1I=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFPHDUVGLXEIOQ-BGGKNDAXCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1939973 "Beilstein Registry Number"
xref: ChemIDplus:304-91-6 "CAS Registry Number"
is_a: CHEBI:22723
relationship: is_tautomer_of CHEBI:52699
relationship: has_role CHEBI:23924
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" EXACT [SUBMITTER:]
synonym: "2-iodylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iodoxybenzoic acid" EXACT [ChemIDplus:]
synonym: "2-iodylbenzoic acid" RELATED [SUBMITTER:]
synonym: "C7H5IO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1I(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIYYMXYOBLWYQO-BGGKNDAXCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2445017 "Beilstein Registry Number"
xref: ChemIDplus:64297-64-9 "CAS Registry Number"
is_a: CHEBI:22723
relationship: is_tautomer_of CHEBI:52701
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" EXACT [ChEBI:]
synonym: "4-sulphanilamide benzoic acid" EXACT [ChEBI:]
synonym: "4-sulphanilamidobenzoic acid" EXACT [ChemIDplus:]
synonym: "SABA" EXACT [ChEBI:]
synonym: "4-(((4-aminophenyl)sulfonyl)amino)benzoic acid" EXACT [ChemIDplus:]
synonym: "p-sulfanilamidobenzoic acid" EXACT [ChemIDplus:]
synonym: "4-{[(4-aminophenyl)sulfonyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12N2O4S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNLOVPITXSWKEZ-WYUMXYHSCY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2420897 "PubMed citation"
xref: ChemIDplus:6336-70-5 "CAS Registry Number"
xref: Beilstein:2664013 "Beilstein Registry Number"
xref: CiteXplore:91585 "PubMed citation"
xref: CiteXplore:313909 "PubMed citation"
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:45373
is_a: CHEBI:22723

[Term]
id: CHEBI:53649
name: N-(2,4-dinitro-6-carboxy)phenyl-1.6-diaminohexane
def: "An N-substituted hexanediamine compound having (2,4-dinitro-6-carboxy)phenyl as the substituent." []
synonym: "2-[(6-aminohexyl)amino]-3,5-dinitrobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-DNCP-HEX-NH2" EXACT [ChEBI:]
synonym: "C13H18N4O6" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEGSMPHAYGPKIY-GPQMBLKYCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6534043 "Beilstein Registry Number"
xref: CiteXplore:6182245 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:22723
is_a: CHEBI:50441
relationship: has_functional_parent CHEBI:39618

[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." []
synonym: "2,4,6-Triiodo-3,5-diacetamidobenzoic acid" EXACT [ChemIDplus:]
synonym: "3,5-diacetamido-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid" EXACT [ChemIDplus:]
synonym: "Acide amidotrizoique" EXACT [ChemIDplus:]
synonym: "Acidum amidotrizoicum" EXACT [ChEBI:]
synonym: "Acidum diacetylaminotrijodbenzoicum" EXACT [ChEBI:]
synonym: "Diatrizoate" EXACT [ChemIDplus:]
synonym: "Urogranoic acid" EXACT [DrugBank:]
synonym: "Amidotrizoate" RELATED [ChemIDplus:]
synonym: "Diatrizoesaure" EXACT [ChEBI:]
synonym: "Triombrin" EXACT [ChemIDplus:]
synonym: "Methalamic acid" EXACT [DrugBank:]
synonym: "Urografin acid" EXACT [DrugBank:]
synonym: "Diatrizoic acid" EXACT [KEGG DRUG:]
synonym: "C11H9I3N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15-16,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVPYQUNUQOZFHG-KAWPVFOWCS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:117-96-4 "CAS Registry Number"
xref: DrugBank:DB00271 "DrugBank"
xref: DrugBank:117-96-4 "CAS Registry Number"
xref: Beilstein:2225144 "Beilstein Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: KEGG DRUG:D02240 "KEGG DRUG"
xref: ChemIDplus:117-96-4 "CAS Registry Number"
is_a: CHEBI:37142
relationship: has_role CHEBI:37338
is_a: CHEBI:22723

[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" EXACT [ChemIDplus:]
synonym: "3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodamide" RELATED INN [ChemIDplus:]
synonym: "Ametriiodic acid" EXACT [ChemIDplus:]
synonym: "Urombrine" EXACT [ChemIDplus:]
synonym: "iodamidum" EXACT INN [ChemIDplus:]
synonym: "alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid" EXACT [ChemIDplus:]
synonym: "iodamida" EXACT INN [ChemIDplus:]
synonym: "C12H11I3N2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(O)=O)c1I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16-17,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVDGWALACJEJKG-JZEDVTDOCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:440-58-4 "CAS Registry Number"
xref: KEGG DRUG:440-58-4 "CAS Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: KEGG DRUG:D01376 "KEGG DRUG"
xref: Beilstein:2175358 "Beilstein Registry Number"
is_a: CHEBI:22723
relationship: has_role CHEBI:37338
is_a: CHEBI:37142

[Term]
id: CHEBI:59121
name: iodobenzoic acid
def: "A benzoic acid bearing at least one iodo substituent." []
synonym: "iodobenzoic acids" EXACT [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: "2-iodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Iodobenzoic acid" EXACT [ChemIDplus:]
synonym: "C7H5IO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJNZAXGUTKBIHP-BGGKNDAXCP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:88-67-5 "CAS Registry Number"
xref: Gmelin:165213 "Gmelin Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:1861406 "Beilstein Registry Number"
xref: ChemIDplus:88-67-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "mercaptobenzoic acid" EXACT [ChEBI:]
synonym: "mercaptobenzoic acids" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-sulfanylbenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thiosalicylic acid" EXACT [ChemIDplus:]
synonym: "2-Sulfanylbenzoic acid" EXACT [ChemIDplus:]
synonym: "2-Carboxythiophenol" EXACT [ChemIDplus:]
synonym: "Thiophenol-2-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "o-Mercaptobenzoesaeure" EXACT [ChemIDplus:]
synonym: "o-Sulfhydrylbenzoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Mercaptobenzoic acid" EXACT [ChemIDplus:]
synonym: "o-Mercaptobenzoic acid" EXACT [ChemIDplus:]
synonym: "o-Thiosalicylic acid" EXACT [ChemIDplus:]
synonym: "o-Carboxythiophenol" EXACT [ChemIDplus:]
synonym: "C7H6O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBOMNTLFRHMDEZ-FZOZFQFYCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:147-93-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:147-93-3 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG DRUG:D08586 "KEGG DRUG"
xref: Gmelin:3838 "Gmelin Registry Number"
xref: Beilstein:508507 "Beilstein Registry Number"
xref: Patent:DE189200 "Patent"
xref: Patent:DE205450 "Patent"
is_a: CHEBI:59126
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35493
relationship: is_conjugate_acid_of CHEBI:59127

[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 styrene that has formula C9H8O2." []
synonym: "benzylideneacetic acid" EXACT [ChemIDplus:]
synonym: "3-phenylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta-phenylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenepropenoic acid" EXACT [ChemIDplus:]
synonym: "Zimtsaeure" EXACT [ChEBI:]
synonym: "phenylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-phenyl-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Cinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-KZFATGLACE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:621-82-9 "CAS Registry Number"
xref: Gmelin:328659 "Gmelin Registry Number"
xref: Beilstein:507757 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10438 "KEGG COMPOUND"
xref: KEGG COMPOUND:621-82-9 "CAS Registry Number"
xref: ChemIDplus:621-82-9 "CAS Registry Number"
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
alt_id: CHEBI:137915
def: "A cinnamic acid that has formula C9H8O2." []
synonym: "trans-beta-carboxystyrene" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-cinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-3-phenyl-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-3-phenylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-3-phenyl-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-Zimtsaeure" EXACT [ChEBI:]
synonym: "trans-Cinnamate" EXACT [KEGG COMPOUND:]
synonym: "(2E)-3-phenylacrylic acid" EXACT [MSDchem:]
synonym: "(2E)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Cinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "PHENYLETHYLENECARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-GSDNNJEGDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1905952 "Beilstein Registry Number"
xref: Gmelin:3731 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:140-10-3 "CAS Registry Number"
xref: ChemIDplus:140-10-3 "CAS Registry Number"
xref: KEGG COMPOUND:140-10-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00423 "KEGG COMPOUND"
xref: MSDchem:TCA "MSDchem"
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" EXACT [IUPAC:]
synonym: "trans-2,3-Dihydroxycinnamate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/b5-4+/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIUKXCMDYPYCLH-XVRAUPCBDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12623 "KEGG COMPOUND"
xref: Beilstein:2097344 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:35697
is_a: CHEBI:48681
relationship: is_conjugate_acid_of CHEBI:58642

[Term]
id: CHEBI:35699
name: cis-cinnamic acid
def: "A cinnamic acid that has formula C9H8O2." []
synonym: "(Z)-cinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2Z)-3-phenylacrylic acid" EXACT [ChEBI:]
synonym: "cis-beta-carboxystyrene" EXACT [NIST Chemistry WebBook:]
synonym: "(2Z)-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Zimtsaeure" EXACT [ChEBI:]
synonym: "(Z)-3-phenyl-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2Z)-3-phenyl-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-cinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C9H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6-/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBYWAXJHAXSJNI-WUUUHPDCDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2040579 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:102-94-3 "CAS Registry Number"
xref: Gmelin:279588 "Gmelin Registry Number"
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
relationship: has_functional_parent CHEBI:27386
is_a: CHEBI:36087

[Term]
id: CHEBI:48541
name: 4-methoxycinnamic acid
synonym: "3-(4-Methoxyphenyl)-2-propenoic acid" EXACT [ChemIDplus:]
synonym: "4-Methoxycinnamic acid" EXACT [ChemIDplus:]
synonym: "trans-4-Methoxycinnamic acid" EXACT [ChemIDplus:]
synonym: "3-(4-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Methoxycinnamic acid" EXACT [ChemIDplus:]
synonym: "C10H10O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(C=CC(O)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFDXODALSZRGIH-WXRBYKJCCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:830-09-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27386

[Term]
id: CHEBI:48681
name: 2,3-dihydroxycinnamic acid
def: "A hydroxycinnamic acid that has formula C9H8O4." []
synonym: "3-(2,3-dihydroxyphenyl)acrylic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "C9H8O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cccc(O)c1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIUKXCMDYPYCLH-WXRBYKJCCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:31082-90-3 "CAS Registry Number"
xref: Beilstein:2937928 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27386
is_a: CHEBI:24689

[Term]
id: CHEBI:24689
name: hydroxycinnamic acid
synonym: "hydroxycinnamic acids" EXACT [ChEBI:]
is_a: CHEBI:23252

[Term]
id: CHEBI:24688
name: monohydroxycinnamic acid
synonym: "monohydroxycinnamic acids" EXACT [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:147409
alt_id: CHEBI:5046
alt_id: CHEBI:14260
alt_id: CHEBI:24030
def: "A ferulic acid that has formula C10H10O4." []
synonym: "(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-3-methoxycinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "Ferulic acid" EXACT [KEGG COMPOUND:]
synonym: "3-methoxy-4-hydroxy-trans-cinnamic acid" EXACT [ChEBI:]
synonym: "4-hydroxy-3-methoxycinnamic acid" EXACT [ChEBI:]
synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(O)=O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSEBMYQBYZTDHS-FSWHEDRIDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1135-24-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01494 "KEGG COMPOUND"
is_a: CHEBI:24031

[Term]
id: CHEBI:3962
name: curcumin
alt_id: CHEBI:131312
def: "A polyphenol that has formula C21H20O6." []
synonym: "Natural yellow 3" EXACT [ChemIDplus:]
synonym: "Turmeric yellow" EXACT [ChemIDplus:]
synonym: "Curcumin" EXACT [KEGG COMPOUND:]
synonym: "(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diferuloylmethane" EXACT [ChemIDplus:]
synonym: "Kacha haldi" EXACT [KEGG COMPOUND:]
synonym: "C21H20O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)\\C=C\\C(=O)CC(=O)\\C=C\\c1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFLDPWHFBUODDF-FCXRPNKRBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10443 "KEGG COMPOUND"
xref: ChemIDplus:458-37-7 "CAS Registry Number"
xref: KEGG COMPOUND:458-37-7 "CAS Registry Number"
is_a: CHEBI:26195
relationship: has_functional_parent CHEBI:17620

[Term]
id: CHEBI:14261
name: feruloyl-CoA
def: "An acyl-CoA that has formula C31H44N7O19P3S." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBXZVJQQDAJGSO-KVKSMCBZDM" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:17620
relationship: is_conjugate_acid_of CHEBI:57276
is_a: CHEBI:17984

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCZDUZNVOVFUCD-ULSZFAGKDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:6824517 "Beilstein Registry Number"
xref: Beilstein:5630504 "Beilstein Registry Number"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:17620
relationship: is_conjugate_acid_of CHEBI:55331

[Term]
id: CHEBI:27420
name: Diferulic acid
alt_id: CHEBI:23714
alt_id: CHEBI:4535
is_a: CHEBI:17620

[Term]
id: CHEBI:29749
name: ferulate
alt_id: CHEBI:14259
alt_id: CHEBI:11848
alt_id: CHEBI:24029
def: "A ferulic acid 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" EXACT [ChEBI:]
synonym: "C10H9O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(\\C=C\\C([O-])=O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/fC10H9O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSEBMYQBYZTDHS-DKIXINAODV" EXACT InChIKey [ChEBI:]
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" EXACT [ChemIDplus:]
synonym: "3-(hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxycinnamic acid" RELATED [ChEBI:]
synonym: "C9H8O3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25429-38-3 "CAS Registry Number"
is_a: CHEBI:24688

[Term]
id: CHEBI:36090
name: 4-coumaric acid
alt_id: CHEBI:20405
alt_id: CHEBI:20348
def: "A deaminated derivative of phenylalanine." []
synonym: "p-coumaric acid" EXACT [ChemIDplus:]
synonym: "4-coumaric acid" EXACT [ChemIDplus:]
synonym: "p-hydroxyphenylacrylic acid" EXACT [ChemIDplus:]
synonym: "beta-[4-hydroxyphenyl]acrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "p-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "para-coumaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)-2-propenoic acid" EXACT [ChemIDplus:]
synonym: "4'-hydroxycinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(4-hydroxyphenyl)acrylic acid" EXACT [ChEBI:]
synonym: "C9H8O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-WXRBYKJCCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7400-08-0 "CAS Registry Number"
xref: CiteXplore:11684179 "PubMed citation"
xref: NIST Chemistry WebBook:7400-08-0 "CAS Registry Number"
xref: Beilstein:2207381 "Beilstein Registry Number"
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:20349
alt_id: CHEBI:1813
def: "The S-(4-coumaroyl) derivative of coenzyme A." []
synonym: "4-Coumaroyl-coenzyme A" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,44-45,47,49H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMZOKBALNZWDKI-NWTFFERCDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119785-99-8 "CAS Registry Number"
xref: Beilstein:6047295 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00223 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36090
relationship: has_functional_parent CHEBI:15463
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" EXACT [NIST Chemistry WebBook:]
synonym: "cis-p-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "cis-p-coumarinic acid" EXACT [ChemIDplus:]
synonym: "cis-p-coumaric acid" EXACT [ChemIDplus:]
synonym: "cis-4-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "(2Z)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-p-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "(Z)-p-coumaric acid" EXACT [ChemIDplus:]
synonym: "(2Z)-3-(4-hydroxyphenyl)acrylic acid" EXACT [ChEBI:]
synonym: "cis-p-Coumarate" EXACT [KEGG COMPOUND:]
synonym: "cis-p-coumaric acid" EXACT [UniProt:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-BHSAIHECDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2207382 "Beilstein Registry Number"
xref: ChemIDplus:4501-31-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06738 "KEGG COMPOUND"
is_a: CHEBI:36090


[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" EXACT [ChEBI:]
synonym: "3-[4-(beta-D-glucopyranosyloxy)phenyl]acrylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-SJMWKYRODY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04415 "KEGG COMPOUND"
xref: Beilstein:6528358 "Beilstein Registry Number"
is_a: CHEBI:24282
relationship: has_functional_parent CHEBI:36090
relationship: is_conjugate_acid_of CHEBI:47893

[Term]
id: CHEBI:16099
name: 4'-O-beta-D-glucosyl-cis-p-coumaric acid
alt_id: CHEBI:20253
alt_id: CHEBI:11913
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJFYQZQUAULRDF-OHHFSSLKDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7170003 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06739 "KEGG COMPOUND"
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:207682
alt_id: CHEBI:43108
alt_id: CHEBI:1812
def: "A 4-coumaric acid that has formula C9H8O3." []
synonym: "naringeninic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-3-(4-hydroxyphenyl)acrylic acid" EXACT [ChEBI:]
synonym: "(E)-p-coumaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-4-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "trans-p-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "trans-p-coumaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-p-coumarinic acid" EXACT [ChemIDplus:]
synonym: "(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(4-hydroxyphenyl)-2-propenoic acid" EXACT [ChemIDplus:]
synonym: "(E)-p-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "4'-HYDROXYCINNAMIC ACID" EXACT [MSDchem:]
synonym: "p-Coumaric acid" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxycinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGSWKAQJJWESNS-RZRSQTFXDM" EXACT InChIKey [ChEBI:]
xref: Gmelin:2245630 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:501-98-4 "CAS Registry Number"
xref: Beilstein:2207383 "Beilstein Registry Number"
xref: ChemIDplus:501-98-4 "CAS Registry Number"
xref: MSDchem:HC4 "MSDchem"
xref: KEGG COMPOUND:C00811 "KEGG COMPOUND"
xref: KEGG COMPOUND:7400-08-0 "CAS Registry Number"
xref: KEGG COMPOUND:501-98-4 "CAS Registry Number"
is_a: CHEBI:36090
relationship: is_conjugate_acid_of CHEBI:12876

[Term]
id: CHEBI:18176
name: 2-coumaric acid
alt_id: CHEBI:19517
alt_id: CHEBI:1151
alt_id: CHEBI:19633
def: "A coumaric acid that has formula C9H8O3." []
synonym: "3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "3-(2-hydroxyphenyl)acrylic acid" EXACT [ChEBI:]
synonym: "2-Hydroxycinnamate" EXACT [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=Cc1ccccc1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-WXRBYKJCCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2207352 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03549 "KEGG COMPOUND"
xref: ChemIDplus:583-17-5 "CAS Registry Number"
is_a: CHEBI:23401
relationship: is_conjugate_acid_of CHEBI:11594

[Term]
id: CHEBI:28873
name: cis-2-coumaric acid
alt_id: CHEBI:23284
alt_id: CHEBI:10469
def: "A 2-coumaric acid that has formula C9H8O3." []
synonym: "cis-2-hydroxycinnamic acid" EXACT [ChEBI:]
synonym: "(2Z)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2Z)-3-(2-hydroxyphenyl)acrylic acid" EXACT [ChEBI:]
synonym: "2-Coumarinate" EXACT [KEGG COMPOUND:]
synonym: "cis-2-Hydroxy cinnamate" EXACT [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5-/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-AAKFNJLBDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2207353 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05838 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:47921
is_a: CHEBI:18176

[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:180521
alt_id: CHEBI:11541
def: "A 2-coumaric acid that has formula C9H8O3." []
synonym: "(E)-2-hydroxycinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-o-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "(2E)-3-(2-hydroxyphenyl)-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-3-(2-hydroxyphenyl)-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "o-hydroxy-trans-cinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-o-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID" EXACT [MSDchem:]
synonym: "2-Coumaric acid" EXACT [KEGG COMPOUND:]
synonym: "o-Coumaric acid" EXACT [KEGG COMPOUND:]
synonym: "trans-2-Hydroxycinnamate" EXACT [KEGG COMPOUND:]
synonym: "2-Coumarate" EXACT [KEGG COMPOUND:]
synonym: "trans-2-Hydroxycinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMOWTIHVNWZYFI-DIXMMYSDDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1100900 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:614-60-8 "CAS Registry Number"
xref: Gmelin:1319861 "Gmelin Registry Number"
xref: MSDchem:2HC "MSDchem"
xref: KEGG COMPOUND:583-17-5 "CAS Registry Number"
xref: KEGG COMPOUND:614-60-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01772 "KEGG COMPOUND"
xref: ChemIDplus:614-60-8 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:12875
is_a: CHEBI:18176

[Term]
id: CHEBI:47925
name: 3-coumaric acid
def: "A coumaric acid that has formula C9H8O3." []
synonym: "m-coumaric acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxycinnamic acid" EXACT [ChemIDplus:]
synonym: "m-hydroxycinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-coumaric acid" EXACT [ChemIDplus:]
synonym: "3-(3-hydroxyphenyl)acrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(3-hydroxyphenyl)-2-propenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-WXRBYKJCCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2690254 "Beilstein Registry Number"
xref: ChemIDplus:588-30-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:588-30-7 "CAS Registry Number"
is_a: CHEBI:23401
relationship: is_conjugate_acid_of CHEBI:47927

[Term]
id: CHEBI:32357
name: trans-3-coumaric acid
alt_id: CHEBI:260664
def: "A 3-coumaric acid that has formula C9H8O3." []
synonym: "trans-3-Hydroxycinnamate" EXACT [KEGG COMPOUND:]
synonym: "(2E)-3-(3-hydroxyphenyl)-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-3-(3-hydroxyphenyl)acrylic acid" EXACT [ChEBI:]
synonym: "(2E)-3-(3-hydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-(3-hydroxyphenyl)-2-propenoic acid" EXACT [ChemIDplus:]
synonym: "3-Coumaric acid" EXACT [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-XVRAUPCBDQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14755-02-3 "CAS Registry Number"
xref: Beilstein:2084229 "Beilstein Registry Number"
xref: ChemIDplus:14755-02-3 "CAS Registry Number"
xref: Gmelin:2245631 "Gmelin Registry Number"
xref: KEGG COMPOUND:C12621 "KEGG COMPOUND"
xref: KEGG COMPOUND:588-30-7 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4-/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKSDGJDHHZEWEP-YWBODEGPDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3196644 "Beilstein Registry Number"
is_a: CHEBI:47925

[Term]
id: CHEBI:24282
name: glucosyl hydroxycinnamic acid
synonym: "glucosyl hydroxycinnamic acids" EXACT [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:468971
alt_id: CHEBI:12877
def: "A glucosyl hydroxycinnamic acid that has formula C15H18O8." []
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" EXACT [ChEBI:]
synonym: "beta-D-Glucosyl-2-coumarate" EXACT [KEGG COMPOUND:]
synonym: "trans-beta-D-Glucosyl-2-hydroxycinnamate" EXACT [KEGG COMPOUND:]
synonym: "trans-beta-D-glucosyl-2-hydroxycinnamate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVRIYIMNJGULCZ-CFJVCHCFDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05158 "KEGG COMPOUND"
is_a: CHEBI:24282

[Term]
id: CHEBI:16546
name: 1-O-sinapoyl-beta-D-glucose
alt_id: CHEBI:11219
alt_id: CHEBI:657
alt_id: CHEBI:18986
alt_id: CHEBI:658
alt_id: CHEBI:11218
alt_id: CHEBI:45550
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-glucoside" EXACT [KEGG COMPOUND:]
synonym: "1-O-Sinapoyl-beta-D-glucose" EXACT [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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRKBRPFTFKKHEF-DGDBGZAXBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03915 "KEGG COMPOUND"
xref: KEGG COMPOUND:C01175 "KEGG COMPOUND"
xref: MSDchem:SGS "MSDchem"
relationship: has_functional_parent CHEBI:15903
is_a: CHEBI:24282

[Term]
id: CHEBI:15714
name: sinapic acid
alt_id: CHEBI:279595
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" EXACT [NIST Chemistry WebBook:]
synonym: "Sinapic acid" EXACT [KEGG COMPOUND:]
synonym: "3,5-Dimethoxy-4-hydroxycinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "SINAPINATE" EXACT [MSDchem:]
synonym: "C11H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCMORTLOPMLEFB-VENOTMPWDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:530-59-6 "CAS Registry Number"
xref: Beilstein:2699118 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:530-59-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00482 "KEGG COMPOUND"
xref: KEGG COMPOUND:530-59-6 "CAS Registry Number"
xref: MSDchem:SXX "MSDchem"
is_a: CHEBI:24688
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" EXACT [IUPAC:]
synonym: "1-Sinapoyl-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRKBRPFTFKKHEF-CNMVGKJOBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02919 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15714
is_a: CHEBI:35436

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-XWKXFZRBCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2210883 "Beilstein Registry Number"
is_a: CHEBI:24689

[Term]
id: CHEBI:17395
name: cis-caffeic acid
alt_id: CHEBI:22979
alt_id: CHEBI:3292
alt_id: CHEBI:19880
alt_id: CHEBI:19881
alt_id: CHEBI:13929
def: "A caffeic acid that has formula C9H8O4." []
synonym: "(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxycinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-Caffeic acid" EXACT [KEGG COMPOUND:]
synonym: "Caffeic acid" EXACT [KEGG COMPOUND:]
synonym: "Caffeate" EXACT [KEGG COMPOUND:]
synonym: "cis-caffeic acid" EXACT [UniProt:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-WWRDUNGHDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:331-39-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01481 "KEGG COMPOUND"
is_a: CHEBI:36281


[Term]
id: CHEBI:16433
name: trans-caffeic acid
alt_id: CHEBI:41964
alt_id: CHEBI:1379
alt_id: CHEBI:11691
alt_id: CHEBI:137812
alt_id: CHEBI:11692
alt_id: CHEBI:12870
alt_id: CHEBI:19877
def: "A caffeic acid that has formula C9H8O4." []
synonym: "(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CAFFEIC ACID" EXACT [MSDchem:]
synonym: "3,4-Dihydroxy-trans-cinnamate" EXACT [KEGG COMPOUND:]
synonym: "trans-Caffeate" EXACT [KEGG COMPOUND:]
synonym: "3,4-dihydroxy-trans-cinnamate" EXACT [ChEBI:]
synonym: "trans-caffeate" EXACT [ChEBI:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAIPRVGONGVQAS-HBKQKVCHDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1954563 "Beilstein Registry Number"
xref: MSDchem:DHC "MSDchem"
xref: KEGG COMPOUND:501-16-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01197 "KEGG COMPOUND"
xref: ChemIDplus:501-16-6 "CAS Registry Number"
is_a: CHEBI:36281


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h56H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTHDRBWIVRFQKI-DZJUIHJKDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6952447 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10500 "KEGG COMPOUND"
xref: KEGG COMPOUND:158364-86-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16433
relationship: has_functional_parent CHEBI:17521
is_a: CHEBI:33308

[Term]
id: CHEBI:17226
name: rosmarinic acid
alt_id: CHEBI:8894
alt_id: CHEBI:15055
alt_id: CHEBI:26582
alt_id: CHEBI:203648
def: "A polyphenol that has formula C18H16O8." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOUMFZQKYFQNTF-MCWYWNJBDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:537-15-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01850 "KEGG COMPOUND"
xref: KEGG COMPOUND:537-15-5 "CAS Registry Number"
is_a: CHEBI:26195
relationship: has_functional_parent CHEBI:16433
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:22586
relationship: has_role CHEBI:48353
relationship: has_role CHEBI:49110


[Term]
id: CHEBI:50371
name: (R)-rosmarinic acid
alt_id: CHEBI:291163
def: "A rosmarinic acid that has formula C18H16O8." []
synonym: "(2R)-3-(3,4-dihydroxyphenyl)-2-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16O8" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\\C=C\\c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOUMFZQKYFQNTF-SVDVBDLBDA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOUMFZQKYFQNTF-YSZSVTOEDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4208785 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01850 "KEGG COMPOUND"
is_a: CHEBI:17226

[Term]
id: CHEBI:15518
name: caffeoyl-CoA
alt_id: CHEBI:13930
alt_id: CHEBI:22983
alt_id: CHEBI:3296
def: "A 2-enoyl-CoA that has formula C30H42N7O19P3S." []
synonym: "3,4-dihydroxyacryloyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,45-46,48,50H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHRGJMIMHCLHRG-QWWFGFCUDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00323 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36281
relationship: is_conjugate_acid_of CHEBI:57372
is_a: CHEBI:19573
relationship: has_functional_parent CHEBI:15346

[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" EXACT [ChEBI:]
synonym: "3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoic acid" EXACT [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" EXACT [ChEBI:]
synonym: "C10H10O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C=CC(O)=O)cc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFXWTVLDSKSYLW-XWKXFZRBCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2697317 "Beilstein Registry Number"
xref: ChemIDplus:1782-55-4 "CAS Registry Number"
is_a: CHEBI:24689

[Term]
id: CHEBI:31136
name: 5-hydroxyferuloyl-CoA
def: "Coenzyme A S-acylated with 3-(3,4-dihydroxy-5-methoxyphenyl)propenoic acid." []
synonym: "5-hydroxyferuloyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "5-Hydroxyferuloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-coenzyme A" EXACT [ChEBI:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]-CoA" EXACT [ChEBI:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-CoA" EXACT [ChEBI:]
synonym: "S-[3-(3,4-dihydroxy-5-methoxyphenyl)-2-propenoyl]-coenzyme A" EXACT [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: "3,4-dihydroxy-5-methoxycinnamoyl-CoA" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,46-47,49,51H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILSPFIPSQSFPCN-NDSNPGNJDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12203 "KEGG COMPOUND"
xref: KEGG COMPOUND:59862-14-5 "CAS Registry Number"
xref: ChemIDplus:59862-14-5 "CAS Registry Number"
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:20582

[Term]
id: CHEBI:36087
name: cinnamate ester
synonym: "cinnamate ester" EXACT [ChEBI:]
synonym: "cinnamate esters" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:23252
is_a: CHEBI:51702

[Term]
id: CHEBI:566519
name: 3,4,5-trimethoxycinnamic acid
def: "A cinnamic acid derivative with methoxy substituents at the 3-, 4- and 5-positions." []
synonym: "TMCA" EXACT [ChEBI:]
synonym: "O-Methylsinapic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "3-(3,4,5-Trimethoxyphenyl)-2-propenoic acid" EXACT [ChemIDplus:]
synonym: "C12H14O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1cc(OC)c(OC)c(OC)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTFVRYKNXDADBI-NDKGDYFDCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1587834 "Beilstein Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: ChemIDplus:90-50-6 "CAS Registry Number"
xref: CiteXplore:8911701 "PubMed citation"
is_a: CHEBI:23252
relationship: is_conjugate_acid_of CHEBI:58949

[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" EXACT [ChEBI:]
synonym: "C10H7NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=Cc1ccccc1C#N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQVOPXGNHGTKOD-XWKXFZRBCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2614689 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
is_a: CHEBI:23252
relationship: is_conjugate_acid_of CHEBI:59070

[Term]
id: CHEBI:23468
name: cyclohexadienecarboxylic acid
synonym: "cyclohexadienecarboxylic acids" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "cis-2,3-Dihydroxy-2,3-dihydro-p-cumate" EXACT [KEGG COMPOUND:]
synonym: "C10H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C1=CC=C([C@@H](O)[C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUZNWVREDOAOGD-GXUMHACMDV" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0379 "UM-BBD compID"
xref: KEGG COMPOUND:C06579 "KEGG COMPOUND"
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:11423
alt_id: CHEBI:11420
alt_id: CHEBI:19311
alt_id: CHEBI:877
def: "A cyclohexadienecarboxylic acid that has formula C7H8O4." []
synonym: "5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydro-2,3-dihydroxybenzoate" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dihydroxy-2,3-dihydrobenzoate" EXACT [KEGG COMPOUND:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=CC=C(C1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-KZFATGLACY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04171 "KEGG COMPOUND"
is_a: CHEBI:23468


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-WPVRSARNDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2937647 "Beilstein Registry Number"
is_a: CHEBI:15941
relationship: is_enantiomer_of CHEBI:48969
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INCSWYKICIYAHB-ZPXHESKIDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2937648 "Beilstein Registry Number"
is_a: CHEBI:15941
relationship: is_enantiomer_of CHEBI:48968

[Term]
id: CHEBI:49178
name: 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA
def: "The 2,3-dihydroxy-2,3-dihydrobenzoyl derivative of coenzyme A." []
synonym: "2,3-dihydro-2,3-dihydroxybenzoyl-CoA" EXACT [ChEBI:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,43-44,46,48H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZYRZXMIVBMRTC-SBOLJSPQDD" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15515
relationship: has_functional_parent CHEBI:15941
relationship: is_conjugate_acid_of CHEBI:58785
is_a: CHEBI:17984

[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" EXACT [KEGG COMPOUND:]
synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC=CC(O)C1(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHEBXDITPBTHSR-KZFATGLACC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06731 "KEGG COMPOUND"
xref: ChEBI:c0252 "UM-BBD compID"
is_a: CHEBI:23468


[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" EXACT [UniProt:]
synonym: "1,2-Dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "1,6-Dihydroxy-5-methylcyclohexa-2,4-dienecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "1,2-dihydroxy-3-methylcyclohexa-3,5-dienecarboxylate" EXACT [ChEBI:]
synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC=CC(O)(C1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O4/c1-5-3-2-4-8(12,6(5)9)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXRMZRLNCOVFJZ-KZFATGLACV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06720 "KEGG COMPOUND"
xref: ChEBI:c0244 "UM-BBD compID"
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:12791
alt_id: CHEBI:20443
alt_id: CHEBI:10460
synonym: "1,2t-dihydroxy-4-methylcyclohexa-3,5-diene-1r-carboxylic acid" EXACT [IUPAC:]
synonym: "1,t-2-dihydroxy-4-methylcyclohexa-3,5-diene-r-1-carboxylic acid" EXACT [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" EXACT [ChEBI:]
synonym: "4-Methylcyclohexa-3,5-diene-1,2-cis-diol-1-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-1,2-Dihydroxy-4-methylcyclohexa-3,5-diene-1-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C8H10O4" RELATED FORMULA [KEGG COMPOUND:]
xref: Beilstein:9552064 "Beilstein Registry Number"
xref: UM-BBD:c0203 "UM-BBD compID"
xref: KEGG COMPOUND:C06729 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWQSYZVAOWYCNP-XFKZUCOTDQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17095
relationship: is_enantiomer_of CHEBI:49009
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWQSYZVAOWYCNP-ULQVPMAMDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17095
relationship: is_enantiomer_of CHEBI:49008

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-BGGKNDAXCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:60463-06-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04634 "KEGG COMPOUND"
xref: Beilstein:2832887 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "1,2t-dihydroxycyclohexa-3,5-diene-1r-carboxylic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
xref: UM-BBD:100459-00-5 "CAS Registry Number"
xref: ChEBI:c0280 "UM-BBD compID"
xref: KEGG COMPOUND:C06321 "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" EXACT [ChemIDplus:]
synonym: "(1S,2R)-1,2-dihydroxycyclohexa-3,5-diene-1-carboxylic acid" EXACT [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [ChemIDplus:]
synonym: "O[C@@H]1C=CC=C[C@@]1(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-XBHOSWNVDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32359-20-9 "CAS Registry Number"
xref: Beilstein:7369721 "Beilstein Registry Number"
is_a: CHEBI:18340
relationship: is_enantiomer_of CHEBI:37888

[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" EXACT [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C[C@]1(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/t5-,7+/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUCYIVFXTPWJDD-ZWQKQIMADU" EXACT InChIKey [ChEBI:]
xref: Beilstein:10335631 "Beilstein Registry Number"
is_a: CHEBI:18340
relationship: is_enantiomer_of CHEBI:37889

[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" EXACT [ChEBI:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1=CCCC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c8-7(9)6-4-2-1-3-5-6/h2,4-5H,1,3H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXHJRNVPNQKMLR-FZOZFQFYCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:40002-23-1 "CAS Registry Number"
xref: Beilstein:2431062 "Beilstein Registry Number"
is_a: CHEBI:23468

[Term]
id: CHEBI:15520
name: cyclohexa-1,5-diene-1-carbonyl-CoA
alt_id: CHEBI:23460
alt_id: CHEBI:14048
alt_id: CHEBI:22023
alt_id: CHEBI:8938
alt_id: CHEBI:14049
def: "A 2-enoyl-CoA that has formula C28H42N7O17P3S." []
synonym: "cyclohex-1,5-diene-1-carbonyl-CoA" EXACT [UM-BBD:]
synonym: "cyclohex-1,5-dienecarbonyl-CoA" EXACT [UM-BBD:]
synonym: "Cyclohex-1,5-diene-1-carboxyl-CoA" EXACT [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" EXACT [UM-BBD:]
synonym: "cyclohexa-1,5-diene-1-carbonyl-coenzymeA" EXACT [ChEBI:]
synonym: "S-1,5-Cyclohexadiene-1-carboxylate coenzymeA" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexa-1,5-dienecarbonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexa-1,5-diene-1-carbonyl-CoA" EXACT [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=CCCC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,41-42,44,46H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHXBZDHPKCDGKN-RVXHXRGRDI" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0212 "UM-BBD compID"
xref: KEGG COMPOUND:148471-94-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06322 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:49262
relationship: is_conjugate_acid_of CHEBI:57374
is_a: CHEBI:19573
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:49261
name: 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA
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-carboxyl-CoA" EXACT [ChEBI:]
synonym: "3-hydroxycyclohexa-1,5-diene-1-carbonyl-coenzymeA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDXKTBIXZUTNGC-TUZSGRRODS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15520


[Term]
id: CHEBI:15953
name: 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid
alt_id: CHEBI:2203
alt_id: CHEBI:20734
alt_id: CHEBI:12221
def: "A cyclohexadienecarboxylic acid that has formula C7H5NO3." []
synonym: "6-imino-5-oxocyclohexa-1,3-diene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Imino-5-oxocyclohexa-1,3-dienecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "C7H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=CC=CC(=O)C1=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQEPLNUEGNSUTM-KZFATGLACX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04584 "KEGG COMPOUND"
xref: Beilstein:4740780 "Beilstein Registry Number"
is_a: CHEBI:23468


[Term]
id: CHEBI:23483
name: cyclohexenecarboxylic acid
synonym: "cyclohexenecarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:36999
name: perillic acid
alt_id: CHEBI:29661
alt_id: CHEBI:25936
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" EXACT [ChemIDplus:]
synonym: "Perillic acid" EXACT [KEGG COMPOUND:]
synonym: "4-(1-methylethenyl)-1-cyclohexene-1-carboxylic acid" EXACT [ChEBI:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(=CC1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDSMSBUVCWHORP-WXRBYKJCCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7694-45-3 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102090041 "LIPID MAPS instance"
xref: KEGG COMPOUND:7694-45-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11924 "KEGG COMPOUND"
relationship: has_role CHEBI:35610
is_a: CHEBI:23483

[Term]
id: CHEBI:37002
name: perillyl-CoA
alt_id: CHEBI:29662
alt_id: CHEBI:25937
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXKCUIYSFSJEKA-KWTRRZGSDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11929 "KEGG COMPOUND"
xref: ChEBI:c0677 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:36999

[Term]
id: CHEBI:16119
name: shikimic acid
alt_id: CHEBI:26662
alt_id: CHEBI:9133
alt_id: CHEBI:26664
alt_id: CHEBI:45740
alt_id: CHEBI:146711
def: "A cyclohexenecarboxylic acid that has formula C7H10O5." []
synonym: "3alpha,4alpha,5beta-trihydroxy-1-cyclohexene-1-carboxylic acid" EXACT [ChemIDplus:]
synonym: "(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3R-(3alpha,4alpha,5beta)]-3,4,5-trihydroxy-1-cyclohexene-1-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Shikimic acid" EXACT [KEGG COMPOUND:]
synonym: "Shikimate" EXACT [KEGG COMPOUND:]
synonym: "3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXOHGGNKMLTUBP-UKFXSSDPDI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:138-59-0 "CAS Registry Number"
xref: Beilstein:2210055 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00493 "KEGG COMPOUND"
xref: KEGG COMPOUND:138-59-0 "CAS Registry Number"
xref: ChemIDplus:138-59-0 "CAS Registry Number"
xref: MSDchem:SKM "MSDchem"
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
synonym: "(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-dehydroshikimic acid" EXACT [ChEBI:]
synonym: "3-dehydroshikimic acid" EXACT [ChEBI:]
synonym: "5-Dehydroshikimate" EXACT [KEGG COMPOUND:]
synonym: "3-Dehydroshikimate" EXACT [KEGG COMPOUND:]
synonym: "C7H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLWWJZMPHJJOPH-OCDWSGKWDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2099598 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02637 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16119
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
alt_id: CHEBI:147176
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" EXACT [ChEBI:]
synonym: "4-Coumaroylshikimate" EXACT [KEGG COMPOUND:]
synonym: "trans-5-O-(4-Coumaroyl)shikimate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVECSFFLZYNEBO-DCRWCBMHDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02947 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16119


[Term]
id: CHEBI:17052
name: 3-phosphoshikimic acid
alt_id: CHEBI:9134
alt_id: CHEBI:15084
alt_id: CHEBI:258117
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" EXACT [KEGG COMPOUND:]
synonym: "Shikimate 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYOJSKGCWNAKGW-JBLHSOQDDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03175 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16119
is_a: CHEBI:37412

[Term]
id: CHEBI:37529
name: cyclohexenecarboxylate ester
synonym: "cyclohexenecarboxylate esters" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:23483
is_a: CHEBI:51702

[Term]
id: CHEBI:7798
name: oseltamivir
alt_id: CHEBI:328121
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))-" EXACT [ChemIDplus:]
synonym: "Agucort" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "GS-4104" EXACT [ChemIDplus:]
synonym: "Oseltamivir" EXACT [KEGG COMPOUND:]
synonym: "oseltamivir" RELATED INN [ChemIDplus:]
synonym: "oseltamivir" RELATED INN [ChEBI:]
synonym: "HSDB 7433" EXACT [ChemIDplus:]
synonym: "(-)-oseltamivir" EXACT [ChEBI:]
synonym: "oseltamivir" RELATED INN [ChEBI:]
synonym: "oseltamivirum" EXACT INN [ChEBI:]
synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSZGPKBBMSAYNT-HRPFSUSRDU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00198 "DrugBank"
xref: KEGG COMPOUND:196618-13-0 "CAS Registry Number"
xref: Patent:US5763483 "Patent"
xref: KEGG DRUG:D08306 "KEGG DRUG"
xref: Beilstein:8003908 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08092 "KEGG COMPOUND"
xref: ChemIDplus:196618-13-0 "CAS Registry Number"
is_a: CHEBI:37529
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:52425

[Term]
id: CHEBI:7799
name: oseltamivir phosphate
def: "A phosphate salt that has formula C16H28N2O4.H3O4P." []
synonym: "Tamiflu" EXACT BRAND_NAME [DrugBank:]
synonym: "Oseltamivir phosphate" EXACT [KEGG COMPOUND:]
synonym: "ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" EXACT [ChemIDplus:]
synonym: "(3R-(3alpha,4beta,5alpha))-Ethyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate phosphate (1:1)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H;1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGZUMBJQJWIWGJ-FZNHCTBFDF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00198 "DrugBank"
xref: Beilstein:8101020 "Beilstein Registry Number"
xref: KEGG DRUG:D00900 "KEGG DRUG"
xref: KEGG COMPOUND:C08093 "KEGG COMPOUND"
xref: ChemIDplus:204255-11-8 "CAS Registry Number"
is_a: CHEBI:37853
relationship: has_part CHEBI:7798

[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
alt_id: CHEBI:287598
def: "A naphthoic acid that has formula C11H8O2." []
synonym: "naphthalene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-naphthoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "1-naphthalenecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Naphthoic acid" EXACT [KEGG COMPOUND:]
synonym: "1-Carboxynaphthalene" EXACT [KEGG COMPOUND:]
synonym: "1-Naphthoic acid" EXACT [KEGG COMPOUND:]
synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNETULKMXZVUST-XWKXFZRBCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:28651 "Gmelin Registry Number"
xref: ChemIDplus:86-55-5 "CAS Registry Number"
xref: Beilstein:1908896 "Beilstein Registry Number"
xref: ChEBI:c0723 "UM-BBD compID"
xref: NIST Chemistry WebBook:86-55-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14091 "KEGG COMPOUND"
xref: KEGG COMPOUND:86-55-5 "CAS Registry Number"
is_a: CHEBI:25483
relationship: is_conjugate_acid_of CHEBI:36298

[Term]
id: CHEBI:36106
name: 2-naphthoic acid
alt_id: CHEBI:30900
alt_id: CHEBI:34299
alt_id: CHEBI:19725
alt_id: CHEBI:287597
def: "A naphthoic acid that has formula C11H8O2." []
synonym: "2-naphthalenecarboxylic acid" EXACT [ChemIDplus:]
synonym: "naphthalene-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-naphthoic acid" EXACT [ChemIDplus:]
synonym: "isonaphthoic acid" EXACT [ChemIDplus:]
synonym: "2-Naphthoic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Naphthoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Naphthalenecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C11H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOBYKYZJUGYBDK-XWKXFZRBCE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:93-09-4 "CAS Registry Number"
xref: ChemIDplus:93-09-4 "CAS Registry Number"
xref: Beilstein:972039 "Beilstein Registry Number"
xref: Gmelin:185326 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14101 "KEGG COMPOUND"
xref: KEGG COMPOUND:93-09-4 "CAS Registry Number"
is_a: CHEBI:25483
relationship: is_conjugate_acid_of CHEBI:36107

[Term]
id: CHEBI:36108
name: 1-hydroxy-2-naphthoic acid
alt_id: CHEBI:480325
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-Naphthol-2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C11H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc2ccccc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJJCQDRGABAVBB-NDKGDYFDCU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:86-48-6 "CAS Registry Number"
xref: KEGG COMPOUND:86-48-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03203 "KEGG COMPOUND"
xref: Beilstein:974438 "Beilstein Registry Number"
xref: Gmelin:721746 "Gmelin Registry Number"
relationship: is_conjugate_acid_of CHEBI:15992
relationship: has_functional_parent CHEBI:36106
is_a: CHEBI:35868

[Term]
id: CHEBI:34300
name: 2-naphthoyl-CoA
def: "An acyl-CoA that has formula C32H42N7O17P3S." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,45-46,48,50H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPWZDDZXXDPFNM-ZPFSCIDNDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14120 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36106
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" EXACT [IUPAC:]
synonym: "C13H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2cc(ccc2c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAPBBTYSMWBVPM-YAQRNVERCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2805490 "Beilstein Registry Number"
is_a: CHEBI:38034
relationship: has_functional_parent CHEBI:36106

[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" EXACT [ChemIDplus:]
synonym: "C11H8O4" RELATED FORMULA [ChEBI:]
synonym: "C11H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c2ccccc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOJUXHHACRXLTD-YHMJCDSICE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:31519-22-9 "CAS Registry Number"
xref: Beilstein:2111226 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03657 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36106
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 in which the esterifying acyl group is 1,4-dihydroxy-2-naphthoyl." []
synonym: "1,4-Dihydroxy-2-naphthoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "DHNA-CoA" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,47-48,50,52H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYTINLGPKDJURZ-IBQPWKISDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15547 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:18094


[Term]
id: CHEBI:46831
name: naphthoate ester
synonym: "naphthoate esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:25483

[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:33199
name: propynoic acid
alt_id: CHEBI:8503
alt_id: CHEBI:26303
def: "A monocarboxylic acid that has formula C3H2O2." []
synonym: "prop-2-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-propynoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "HC#CCOOH" EXACT [NIST Chemistry WebBook:]
synonym: "Propiolsaeure" EXACT [ChEBI:]
synonym: "propinic acid" EXACT [ChEBI:]
synonym: "carboxyacetylene" EXACT [NIST Chemistry WebBook:]
synonym: "Propinsaeure" EXACT [ChEBI:]
synonym: "propargylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Propiolic acid" EXACT [KEGG COMPOUND:]
synonym: "Acetylenecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UORVCLMRJXCDCP-JLSKMEETCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:81893 "Gmelin Registry Number"
xref: ChemIDplus:471-25-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:471-25-0 "CAS Registry Number"
xref: Beilstein:878176 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00804 "KEGG COMPOUND"
xref: KEGG COMPOUND:471-25-0 "CAS Registry Number"
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:15364

[Term]
id: CHEBI:26420
name: pyridinemonocarboxylic acid
synonym: "pyridinemonocarboxylic acids" EXACT [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:116656
alt_id: CHEBI:25538
def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." []
synonym: "P.P. factor" EXACT [NIST Chemistry WebBook:]
synonym: "3-carboxypyridine" EXACT [NIST Chemistry WebBook:]
synonym: "nicotinic acid" RELATED INN [WHO MedNet:]
synonym: "beta-pyridinecarboxylic acid" EXACT [ChEBI:]
synonym: "acide nicotinique" EXACT INN [WHO MedNet:]
synonym: "nicotinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "anti-pellagra vitamin" EXACT [NIST Chemistry WebBook:]
synonym: "m-pyridinecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "acido nicotinico" EXACT INN [WHO MedNet:]
synonym: "Nikotinsaeure" EXACT [ChEBI:]
synonym: "pyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridine-beta-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "PP factor" EXACT [NIST Chemistry WebBook:]
synonym: "vitamin B3" EXACT [ChEBI:]
synonym: "acidum nicotinicum" EXACT INN [WHO MedNet:]
synonym: "pellagra preventive factor" EXACT [NIST Chemistry WebBook:]
synonym: "NICOTINIC ACID" EXACT [MSDchem:]
synonym: "Nicotinic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Pyridinecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Niacin" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVNIIMVLHYAWGP-FZOZFQFYCF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00627 "DrugBank"
xref: Beilstein:109591 "Beilstein Registry Number"
xref: ChemIDplus:59-67-6 "CAS Registry Number"
xref: Gmelin:3340 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:59-67-6 "CAS Registry Number"
xref: MSDchem:NIO "MSDchem"
xref: KEGG COMPOUND:C00253 "KEGG COMPOUND"
xref: KEGG COMPOUND:59-67-6 "CAS Registry Number"
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:20731
alt_id: CHEBI:257993
alt_id: CHEBI:2200
alt_id: CHEBI:12219
synonym: "6-hydroxypyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydroxynicotinic acid" EXACT [KEGG COMPOUND:]
synonym: "6-Hydroxynicotinate" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc(O)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLHCMGRVFXRYRN-DEPUQRHOCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:115991 "Beilstein Registry Number"
xref: ChemIDplus:5006-66-6 "CAS Registry Number"
xref: KEGG COMPOUND:5006-66-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01020 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15940


[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" EXACT [ChEBI:]
synonym: "3-Carboxy-4-methoxy-N-methyl-2-pyridone" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccn(C)c(=O)c1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYHGOZKWYMCMKG-WXRBYKJCCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04447 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15940
is_a: CHEBI:25340
is_a: CHEBI:38183


[Term]
id: CHEBI:15821
name: 5-hydroxy-6-methylpyridine-3-carboxylic acid
alt_id: CHEBI:11808
alt_id: CHEBI:1519
alt_id: CHEBI:20038
alt_id: CHEBI:11804
def: "A monohydroxypyridine that has formula C7H7NO3." []
synonym: "5-hydroxy-6-methylnicotinic acid" EXACT [ChEBI:]
synonym: "5-hydroxy-6-methylpyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-2-methylpyridine-5-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(cc1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYEFWJFPBFRRKU-KZFATGLACY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01270 "KEGG COMPOUND"
is_a: CHEBI:38182
relationship: has_functional_parent CHEBI:15940

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-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "5-pyridoxic acid" EXACT [ChemIDplus:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJZTVPVXKYQRJZ-XWKXFZRBCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:524-07-2 "CAS Registry Number"
xref: Beilstein:162958 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04773 "KEGG COMPOUND"
is_a: CHEBI:38182
relationship: is_conjugate_acid_of CHEBI:30960
is_a: CHEBI:38196
is_a: CHEBI:25340
relationship: has_functional_parent CHEBI:15940

[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" EXACT [ChemIDplus:]
synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc2C(=O)OCc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPAXBSPBIWBREI-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06052 "KEGG COMPOUND"
xref: Beilstein:140335 "Beilstein Registry Number"
xref: ChemIDplus:4543-56-0 "CAS Registry Number"
is_a: CHEBI:38197
is_a: CHEBI:25000
relationship: has_functional_parent CHEBI:16409

[Term]
id: CHEBI:49087
name: 2,6-dihydroxynicotinic acid
def: "A pyridine that has formula C6H5NO4." []
synonym: "2,6-Dihydroxynicotinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/f/h8-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGCZQNUHGOYVJI-QJJCGLHRCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15523 "KEGG COMPOUND"
xref: Beilstein:136983 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15940
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
synonym: "6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4,5,6-Tetrahydro-6-oxonicotinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDKCWSUZEUBWLP-AUDIXQRPCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5155-13-5 "CAS Registry Number"
xref: Beilstein:472164 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04226 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15940


[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" EXACT [KEGG COMPOUND:]
synonym: "Inositol niacinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFZCIDXOLLEMOO-GYSGTQPEBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:77649 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13283 "KEGG COMPOUND"
xref: Beilstein:471092 "Beilstein Registry Number"
xref: KEGG COMPOUND:6556-11-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17268
relationship: has_functional_parent CHEBI:15940
is_a: CHEBI:33064

[Term]
id: CHEBI:33064
name: inositol hexanicotinate
def: "An inositol nicotinate that has formula C42H30N6O12." []
synonym: "inositol niacinate" EXACT [ChemIDplus:]
synonym: "hexanicotinoyl inositol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFZCIDXOLLEMOO-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:471091 "Beilstein Registry Number"
xref: ChemIDplus:6556-11-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15940
is_a: CHEBI:50134

[Term]
id: CHEBI:50521
name: N-methylnicotinic acid
synonym: "3-carboxy-1-methylpyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8NO2" RELATED FORMULA [ChEBI:]
synonym: "C[n+]1cccc(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1/fC7H8NO2/h9H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWNNZCOKKKDOPX-KVYCJBMLCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3904771 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15940
relationship: is_conjugate_acid_of CHEBI:18123

[Term]
id: CHEBI:27748
name: D-ribosylnicotinic acid
alt_id: CHEBI:500002
alt_id: CHEBI:25531
alt_id: CHEBI:7560
def: "A nicotinic acid derivative having a beta-D-ribosyl moiety attached to the ring nitrogen." []
synonym: "3-carboxy-1-(D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nicotinate D-ribonucleoside" EXACT [KEGG COMPOUND:]
synonym: "C11H14NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]2cccc(c2)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H14NO6/h16H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUEDDPCUCPRQNY-QCAPGJLUDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:7043166 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05841 "KEGG COMPOUND"
is_a: CHEBI:47896
relationship: has_functional_parent CHEBI:15940
relationship: is_conjugate_acid_of CHEBI:58527

[Term]
id: CHEBI:28747
name: picolinic acid
alt_id: CHEBI:47159
alt_id: CHEBI:8201
alt_id: CHEBI:216107
alt_id: CHEBI:26128
def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." []
synonym: "alpha-pyridinecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "o-pyridinecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxypyridine" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-picolinic acid" EXACT [ChEBI:]
synonym: "PYRIDINE-2-CARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "2-Pyridinecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Picolinic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIOXPEMLGUPBBT-FZOZFQFYCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:3318 "Gmelin Registry Number"
xref: Beilstein:109595 "Beilstein Registry Number"
xref: ChemIDplus:98-98-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:98-98-6 "CAS Registry Number"
xref: MSDchem:6PC "MSDchem"
xref: KEGG COMPOUND:C10164 "KEGG COMPOUND"
xref: KEGG COMPOUND:98-98-6 "CAS Registry Number"
is_a: CHEBI:26420
relationship: is_conjugate_acid_of CHEBI:38184

[Term]
id: CHEBI:6032
name: isonicotinic acid
alt_id: CHEBI:311714
def: "A pyridinemonocarboxylic acid that has formula C6H5NO2." []
synonym: "pyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isonicotinic acid" EXACT [KEGG COMPOUND:]
synonym: "p-pyridinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "gamma-picolinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-pyridinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "isonicotinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxypyridine" EXACT [NIST Chemistry WebBook:]
synonym: "4-pyridinecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWBYWOBDOCUKOW-FZOZFQFYCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:109599 "Beilstein Registry Number"
xref: KEGG COMPOUND:55-22-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07446 "KEGG COMPOUND"
xref: Gmelin:68876 "Gmelin Registry Number"
xref: ChemIDplus:55-22-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:55-22-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "2-methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine" EXACT [ChemIDplus:]
synonym: "4-pyridoxylic acid" EXACT [ChemIDplus:]
synonym: "pyridoxic acid" EXACT [ChemIDplus:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pyridoxinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "4-pyridoxinic acid" EXACT [ChemIDplus:]
synonym: "4-Pyridoxate" EXACT [KEGG COMPOUND:]
synonym: "4-Pyridoxic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(C(O)=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXACOUQIXZGNBF-XWKXFZRBCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:384006 "Beilstein Registry Number"
xref: ChemIDplus:82-82-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00847 "KEGG COMPOUND"
xref: KEGG COMPOUND:82-82-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:6032
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:1929
alt_id: CHEBI:20475
alt_id: CHEBI:12044
def: "A furopyridine that has formula C8H7NO3." []
synonym: "4-pyridoxic acid lactone" EXACT [ChemIDplus:]
synonym: "7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Pyridoxolactone" EXACT [KEGG COMPOUND:]
synonym: "4-pyridoxolactone" EXACT [UniProt:]
synonym: "C8H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc2COC(=O)c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHPDVQLBYQFYFA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4753-19-9 "CAS Registry Number"
xref: Beilstein:140752 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00971 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17405
is_a: CHEBI:38197
is_a: CHEBI:25000

[Term]
id: CHEBI:26447
name: pyrimidinemonocarboxylic acid
synonym: "pyrimidinemonocarboxylic acids" EXACT [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 pyrimidinemonocarboxylic acid that has formula C6H10N2O2." []
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" EXACT [ChemIDplus:]
synonym: "Ectoine" EXACT [KEGG COMPOUND:]
synonym: "C6H10N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=N[C@@H](CCN1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQXNXVUDBPYKBA-VFDKKNNSDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:7288977 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06231 "KEGG COMPOUND"
xref: ChemIDplus:96702-03-3 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:58515
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" EXACT [ChemIDplus:]
synonym: "Isoorotic acid" EXACT [ChemIDplus:]
synonym: "5-Carboxyuracil" EXACT [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" EXACT [ChemIDplus:]
synonym: "uracil 5-carboxylic acid" EXACT [UniProt:]
synonym: "Uracil 5-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Uracil 5-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1c[nH]c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXYAAVBXHKCJJB-BZTMKREHCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:23945-44-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03030 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:26447


[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" EXACT [ChEBI:]
synonym: "2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uracil-6-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Orotic acid" EXACT [KEGG COMPOUND:]
synonym: "OROTIC ACID" EXACT [MSDchem:]
synonym: "C5H4N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(=O)[nH]c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXQPEWDEAKTCGB-BZTMKREHCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:101990 "Gmelin Registry Number"
xref: Beilstein:383901 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:65-86-1 "CAS Registry Number"
xref: ChemIDplus:65-86-1 "CAS Registry Number"
xref: KEGG COMPOUND:65-86-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00295 "KEGG COMPOUND"
xref: MSDchem:ORO "MSDchem"
is_a: CHEBI:26447
relationship: has_functional_parent CHEBI:17568
relationship: is_conjugate_acid_of CHEBI:30839

[Term]
id: CHEBI:30865
name: dihydroorotic acid
alt_id: CHEBI:220129
synonym: "4,5-dihydroorotic acid" EXACT [ChemIDplus:]
synonym: "Hydroorotic acid" EXACT [ChemIDplus:]
synonym: "2,6-dioxohexahydropyrimidine-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CC(=O)NC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-BZTMKREHCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:155-54-4 "CAS Registry Number"
xref: Beilstein:83959 "Beilstein Registry Number"
xref: Beilstein:155267 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16742
relationship: is_conjugate_acid_of CHEBI:30867

[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" EXACT [ChEBI:]
synonym: "4,5-dihydro-D-orotic acid" EXACT [ChEBI:]
synonym: "C5H6N2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)[C@H]1CC(=O)NC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-YSGDPTKADC" EXACT InChIKey [ChEBI:]
xref: Beilstein:83958 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:17025
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" EXACT [ChEBI:]
synonym: "L-Dihydroorotic acid" EXACT [KEGG COMPOUND:]
synonym: "Dihydro-L-orotic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)[C@@H]1CC(=O)NC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFIVEPVSAGBUSI-VJJRETEWDC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1473795 "Gmelin Registry Number"
xref: Beilstein:83957 "Beilstein Registry Number"
xref: KEGG COMPOUND:5988-19-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00337 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:30866
is_a: CHEBI:30865
relationship: is_conjugate_acid_of CHEBI:30864

[Term]
id: CHEBI:42132
name: (4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid
is_a: CHEBI:26447
relationship: has_functional_parent CHEBI:17568

[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:35366
name: fatty acid
alt_id: CHEBI:4984
alt_id: CHEBI:24024
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. Natural fatty acids commonly have a chain of 4 to 28 carbons (usually unbranched and even-numbered), which may be saturated or unsaturated." []
synonym: "fatty acids" RELATED [ChEBI:]
synonym: "acides gras" EXACT [ChemIDplus:]
synonym: "Fettsaeure" EXACT [ChEBI:]
synonym: "Fatty acid" EXACT [KEGG COMPOUND:]
synonym: "fatty acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fettsaeuren" EXACT [ChEBI:]
synonym: "fatty acid" EXACT [UniProt:]
synonym: "CHO2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([*])=O" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C00162 "KEGG COMPOUND"
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 thioester compound where RCO represents a fatty-acyl group attached to the sulfur atom." []
synonym: "Fatty acyl CoA" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:35366

[Term]
id: CHEBI:51341
name: pristanoyl-CoA
def: "An acyl-CoA compound having a pristanoyl group attached to the sulphur atom." []
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: "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)n2cnc3c(N)ncnc23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h42-43,53-54,56,58H,41H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYJPSQPVCBNZHT-FHICWXJRDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37554
relationship: has_functional_parent CHEBI:51340

[Term]
id: CHEBI:51985
name: alpha-linolenoyl-CoA
def: "An acyl-CoA compound having a alpha-linolenoyl group attached to the sulphur atom." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,52-53,55,57H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMKFKBGZHNJNEX-OPQBGZHFDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37554
relationship: has_functional_parent CHEBI:27432

[Term]
id: CHEBI:15508
name: gamma-linolenoyl-CoA
alt_id: CHEBI:24198
alt_id: CHEBI:10574
alt_id: CHEBI:12405
def: "An acyl-CoA compound having a gamma-linolenoyl group attached to the sulphur atom." []
synonym: "S-[(6Z,12Z,15Z)-octadeca-6,12,15-trienoyl]-coenzyme A" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,52-53,55,57H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZQYPTBYQYZGRU-SSCVPRGBDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03035 "KEGG COMPOUND"
is_a: CHEBI:37554
relationship: has_functional_parent CHEBI:28661
relationship: is_conjugate_acid_of CHEBI:57363

[Term]
id: CHEBI:52966
name: hexacosanoyl-CoA
def: "An acyl-CoA compound having a hexacosanoyl group attached to the sulfur atom." []
synonym: "hexacosanoyl-CoA (N-C26:0CoA)" EXACT [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: "hexacosanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49-50,60-61,63,65H,48H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHLYYFPJDVYWQH-KONQBBECDK" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:31009
relationship: has_functional_parent CHEBI:15346
is_a: CHEBI:37554

[Term]
id: CHEBI:15532
name: myristoyl-CoA
alt_id: CHEBI:52969
alt_id: CHEBI:26898
alt_id: CHEBI:9475
alt_id: CHEBI:14637
alt_id: CHEBI:15218
def: "An acyl-CoA compound having a tetradecanoyl group attached to the sulfur atom." []
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: "Tetradecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37-38,48-49,51,53H,36H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUAFKXOFBZQTQE-GLTUGWJXDB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA07050008 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02593 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:28875
is_a: CHEBI:37554
relationship: is_conjugate_acid_of CHEBI:57385

[Term]
id: CHEBI:28726
name: 3-oxotetradecanoyl-CoA
alt_id: CHEBI:20183
alt_id: CHEBI:1654
def: "A 3-oxoacyl-CoA that has formula C35H60N7O18P3S." []
synonym: "3-oxomyristoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37-38,49-50,52,54H,36H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQNFBGHLIVBNOU-ADWPYFMLDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05261 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15532
relationship: has_functional_parent CHEBI:37270
is_a: CHEBI:15489

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37-38,49-50,52,54H,36H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXBHKMHNDGRDCZ-YDQKSAENDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05260 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15532
relationship: has_functional_parent CHEBI:37374
is_a: CHEBI:15455

[Term]
id: CHEBI:52974
name: tetracosanoyl-CoA
def: "An acyl-CoA compound having a tetracosanoyl group attached to the sulfur atom." []
synonym: "tetracosanoyl-coenzyme A" EXACT [ChEBI:]
synonym: "Lignoceroyl-coa" EXACT [ChemIDplus:]
synonym: "Tetracosanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Lignoceroyl-coenzyme A" EXACT [ChemIDplus:]
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: "tetracosanoyl-CoA (N-C24:0CoA)" EXACT [ChEBI:]
synonym: "Lignoceroyl-CoA" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47-48,58-59,61,63H,46H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOYMQYZWIUKGGY-QNBQZGSWDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16529 "KEGG COMPOUND"
xref: ChemIDplus:24305-30-4 "CAS Registry Number"
is_a: CHEBI:37554
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:28866

[Term]
id: CHEBI:52975
name: trans-hexacos-2-enoyl-CoA
def: "An acyl-CoA compound having a trans-hexacos-2-enoyl group attached to the sulfur atom." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49-50,60-61,63,65H,48H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGUUXBBWTGIIGE-OFKOBJJVDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37554
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:52984

[Term]
id: CHEBI:15534
name: oleoyl-CoA
alt_id: CHEBI:7743
alt_id: CHEBI:14685
alt_id: CHEBI:25668
def: "The S-oleoyl derivative of coenzyme A." []
synonym: "Oleoyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "S-Oleoylcoenzyme A" EXACT [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: "Oleoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "oleoyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,52-53,55,57H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDUHQPOXLUAVEE-HMJCPQJIDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00510 "KEGG COMPOUND"
xref: ChemIDplus:1716-06-9 "CAS Registry Number"
is_a: CHEBI:37554
relationship: is_conjugate_acid_of CHEBI:57387
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:53151
name: octadec-9-ynoyl-CoA
def: "An acyl-CoA compound having a octadec-9-ynoyl group attached to the sulfur atom." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,52-53,55,57H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNLVYCRSYQYJOT-BVQVSYNUDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37554
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:28801

[Term]
id: CHEBI:53152
name: palmitoleoyl-CoA
def: "An acyl-CoA compound having a palmitoleoyl group attached to the sulfur atom." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40,50-51,53,55H,38H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBYOCCWNZAOZTL-NZPAYAJZDT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:28716
is_a: CHEBI:37554

[Term]
id: CHEBI:15514
name: arachidonoyl-CoA
alt_id: CHEBI:13854
alt_id: CHEBI:2800
alt_id: CHEBI:13853
alt_id: CHEBI:22613
alt_id: CHEBI:22611
def: "The S-arachidonoyl derivative of coenzyme A." []
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: "Arachidonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-44,54-55,57,59H,42H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDEPVTUUCBFJIW-ZSWRTYELDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:17046-56-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02249 "KEGG COMPOUND"
is_a: CHEBI:37554
relationship: is_conjugate_acid_of CHEBI:57368
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15541
name: stearoyl-CoA
alt_id: CHEBI:15107
alt_id: CHEBI:9256
alt_id: CHEBI:26754
def: "The S-stearoyl derivative of coenzyme A." []
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: "Stearyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Stearoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Stearyl coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,52-53,55,57H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIARJEKBADXQJG-BVQVSYNUDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:362-66-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00412 "KEGG COMPOUND"
is_a: CHEBI:37554
relationship: is_conjugate_acid_of CHEBI:57394
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:35748
name: fatty acid ester
alt_id: CHEBI:35747
alt_id: CHEBI:27315
synonym: "fatty acid esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:35366
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:7742
alt_id: CHEBI:25666
is_a: CHEBI:35748
relationship: has_functional_parent CHEBI:16196

[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:23985
alt_id: CHEBI:4889
def: "A fatty acid ester that has formula C6H12O3." []
synonym: "ethyl (3R)-3-hydroxybutanoate" EXACT [ChEBI:]
synonym: "Ethyl (R)-3-hydroxybutanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMSUIQOIVADKIM-RXMQYKEDBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721368 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03499 "KEGG COMPOUND"
is_a: CHEBI:35748
relationship: has_functional_parent CHEBI:17066

[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" EXACT [KEGG COMPOUND:]
synonym: "benzyl (2R,3S)-2-methyl-3-hydroxybutanoic acid" EXACT [UniProt:]
synonym: "C12H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDARBCCMTDKLBW-ZJUUUORDBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04561 "KEGG COMPOUND"
is_a: CHEBI:22748

[Term]
id: CHEBI:28769
name: benzyl (2S,3S)-2-methyl-3-hydroxybutanoate
alt_id: CHEBI:22740
alt_id: CHEBI:3051
is_a: CHEBI:22748

[Term]
id: CHEBI:18119
name: ethyl 3-oxohexanoate
alt_id: CHEBI:4894
alt_id: CHEBI:14227
alt_id: CHEBI:23988
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" EXACT [KEGG COMPOUND:]
synonym: "ethyl 3-oxohexanoate" EXACT [UniProt:]
synonym: "C8H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)CC(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQWWVLVLVYYYDT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02975 "KEGG COMPOUND"
xref: KEGG COMPOUND:3249-68-1 "CAS Registry Number"
is_a: CHEBI:35748
relationship: has_functional_parent CHEBI:28422

[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: "ethyl (R)-3-hydroxyhexanoate" EXACT [UniProt:]
synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@@H](O)CC(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYRIITRHDCNUHV-SSDOTTSWBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03864 "KEGG COMPOUND"
is_a: CHEBI:23997

[Term]
id: CHEBI:16036
name: ethyl (S)-3-hydroxyhexanoate
alt_id: CHEBI:23987
alt_id: CHEBI:4891
alt_id: CHEBI:14226
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: "ethyl (S)-3-hydroxyhexanoate" EXACT [UniProt:]
synonym: "C8H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H](O)CC(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYRIITRHDCNUHV-ZETCQYMHBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03865 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Phorbol 12-tiglate 13-decanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWYNFKKVBDGBLL-KFWZAFQTBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09157 "KEGG COMPOUND"
xref: KEGG COMPOUND:59086-92-9 "CAS Registry Number"
xref: ChemIDplus:59086-92-9 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "methyl (2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPVQJXZBSGXTGJ-TZDLBHCHBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04867 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36024
is_a: CHEBI:35748

[Term]
id: CHEBI:17598
name: phorbol 12,13-dibutanoate
alt_id: CHEBI:8120
alt_id: CHEBI:134952
alt_id: CHEBI:8117
alt_id: CHEBI:26015
alt_id: CHEBI:14789
def: "A phorbol ester that has formula C28H40O8." []
synonym: "PDBu" EXACT [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" EXACT [ChemIDplus:]
synonym: "Phorbol-12,13-dibutyrate" EXACT [KEGG COMPOUND:]
synonym: "Phorbol 12,13-dibutanoate" EXACT [KEGG COMPOUND:]
synonym: "phorbol 12,13-dibutanoate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQJRUJTZSGYBEZ-YVQNUNKEBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6551234 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03634 "KEGG COMPOUND"
xref: KEGG COMPOUND:37558-16-0 "CAS Registry Number"
xref: ChemIDplus:37558-16-0 "CAS Registry Number"
is_a: CHEBI:35748
is_a: CHEBI:37532

[Term]
id: CHEBI:17727
name: phorbol 13-butanoate
alt_id: CHEBI:14790
alt_id: CHEBI:26017
alt_id: CHEBI:8119
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZXHDWWEDNRATG-JUDMOCROBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03019 "KEGG COMPOUND"
is_a: CHEBI:35748
is_a: CHEBI:37532

[Term]
id: CHEBI:40303
name: lovastatin
alt_id: CHEBI:40299
alt_id: CHEBI:109495
alt_id: CHEBI:6544
def: "A delta-lactone that has formula C24H36O5." []
synonym: "LOVASTATIN" EXACT [MSDchem:]
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" EXACT [ChemIDplus:]
synonym: "Mevinolin" EXACT [ChemIDplus:]
synonym: "Lovastatin" EXACT [KEGG COMPOUND:]
synonym: "Mevacor" EXACT BRAND_NAME [ChemIDplus:]
synonym: "6alpha-methylcompactin" EXACT [ChemIDplus:]
synonym: "ML-530B" EXACT [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" EXACT [ChemIDplus:]
synonym: "MK-803" EXACT [KEGG DRUG:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCZOHLXUXFIOCF-BXMDZJJMBQ" EXACT InChIKey [ChEBI:]
xref: MSDchem:803 "MSDchem"
xref: KEGG DRUG:D00359 "KEGG DRUG"
xref: ChemIDplus:75330-75-5 "CAS Registry Number"
xref: KEGG DRUG:75330-75-5 "CAS Registry Number"
xref: ChemIDplus:3631989 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07074 "KEGG COMPOUND"
relationship: has_role CHEBI:35679
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35664
is_a: CHEBI:18946
is_a: CHEBI:35748
relationship: has_functional_parent CHEBI:10319

[Term]
id: CHEBI:9150
name: simvastatin
alt_id: CHEBI:238562
def: "A delta-lactone that has formula C25H38O5." []
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" EXACT [KEGG DRUG:]
synonym: "Simvastatin" EXACT [KEGG DRUG:]
synonym: "simvastatin" RELATED INN [DrugBank:]
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" EXACT [ChemIDplus:]
synonym: "Zocor" EXACT [ChemIDplus:]
synonym: "C25H38O5" RELATED FORMULA [KEGG DRUG:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYMZZMVNJRMUDD-HGQWONQEBD" EXACT InChIKey [ChEBI:]
xref: Patent:EP33538 "Patent"
xref: Beilstein:4768037 "Beilstein Registry Number"
xref: DrugBank:DB00641 "DrugBank"
xref: Patent:US4444784 "Patent"
xref: KEGG DRUG:79902-63-9 "CAS Registry Number"
xref: KEGG DRUG:D00434 "KEGG DRUG"
xref: ChemIDplus:79902-63-9 "CAS Registry Number"
relationship: has_role CHEBI:35679
relationship: has_role CHEBI:35664
is_a: CHEBI:18946
relationship: has_functional_parent CHEBI:10319
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-4(6)3-5(7)8-2/h3,6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHVOJYDALVUWPZ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1922453 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17217
is_a: CHEBI:35748

[Term]
id: CHEBI:38725
name: mevinpho
def: "A dialkyl phosphate that has formula C7H13O6P." []
synonym: "Methyl 3-hydroxycrotonate dimethyl phosphate ester" EXACT [ChemIDplus:]
synonym: "Methyl 3-((dimethoxyphosphinyl)oxy)-2-butenoate" EXACT [ChemIDplus:]
synonym: "2-Methoxycarbonyl-1-methylvinyl dimethyl phosphate" EXACT [ChemIDplus:]
synonym: "Phosdrin" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl O-(1-methyl-2-carboxyvinyl) phosphate" EXACT [ChemIDplus:]
synonym: "methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methoxycarbonyl-1-propen-2-yl dimethyl phosphate" EXACT [ChemIDplus:]
synonym: "C7H13O6P" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)C=C(C)OP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEPDYQSQVLXLEU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7786-34-7 "CAS Registry Number"
xref: Beilstein:1793349 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7786-34-7 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:16648
is_a: CHEBI:25708
relationship: has_functional_parent CHEBI:38726
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289

[Term]
id: CHEBI:25835
name: palmitate ester
relationship: has_functional_parent CHEBI:15756
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLFFUXFTPFZULM-AQHFZAGCBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02681 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:50211
relationship: has_role CHEBI:22586

[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYGQUTWHTHXGQB-SXFSSFKVBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03455 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16302
is_a: CHEBI:15040

[Term]
id: CHEBI:17616
name: all-trans-retinyl palmitate
alt_id: CHEBI:608441
alt_id: CHEBI:12784
alt_id: CHEBI:8819
alt_id: CHEBI:26542
def: "A retinyl palmitate that has formula C36H60O2." []
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: "all-trans-retinyl palmitate" EXACT [UniProt:]
synonym: "Vitamin A palmitate" EXACT [KEGG COMPOUND:]
synonym: "Retinol palmitate" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Retinyl palmitate" EXACT [KEGG COMPOUND:]
synonym: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYGQUTWHTHXGQB-FFHKNEKCBB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01090013 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02588 "KEGG COMPOUND"
xref: KEGG COMPOUND:79-81-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17336
is_a: CHEBI:15040

[Term]
id: CHEBI:26576
name: ricinoleate ester
relationship: has_functional_parent CHEBI:28592
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:251991
name: (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
alt_id: CHEBI:45970
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" EXACT [ChEBI:]
synonym: "heptanoate ester" EXACT [ChEBI:]
synonym: "enanthate esters" EXACT [ChEBI:]
synonym: "enanthate ester" EXACT [ChEBI:]
is_a: CHEBI:35748
relationship: has_functional_parent CHEBI:45571

[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" EXACT [ChemIDplus:]
synonym: "17beta-hydroxyandrost-4-en-3-one heptanoate" EXACT [NIST Chemistry WebBook:]
synonym: "Testosterone heptanoate" EXACT [ChemIDplus:]
synonym: "17-Hydroxyandrost-4-en-3-one, 17-heptanoate" EXACT [ChemIDplus:]
synonym: "Testosterone 17-enanthate" EXACT [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])OC(=O)CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQBY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00958 "KEGG DRUG"
xref: NIST Chemistry WebBook:315-37-7 "CAS Registry Number"
xref: Beilstein:3170544 "Beilstein Registry Number"
xref: DrugBank:DB00624 "DrugBank"
xref: LIPID MAPS:LMST02020075 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08157 "KEGG COMPOUND"
xref: ChemIDplus:315-37-7 "CAS Registry Number"
xref: KEGG COMPOUND:315-37-7 "CAS Registry Number"
is_a: CHEBI:50898
is_a: CHEBI:35915
relationship: has_functional_parent CHEBI:17347
is_a: CHEBI:50113

[Term]
id: CHEBI:58966
name: 4,8,12-trimethyltridecanoic acid
synonym: "CC(C)CCCC(C)CCCC(C)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUYCAQNCWDAOLQ-HCKMINDGCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:59238
name: cyclic fatty acid
is_a: CHEBI:35366

[Term]
id: CHEBI:35744
name: carbocyclic fatty acid
synonym: "carbocyclic fatty acids" EXACT [ChEBI:]
is_a: CHEBI:59238

[Term]
id: CHEBI:23497
name: cyclopentenyl fatty acid
synonym: "cyclopentenyl fatty acids" EXACT [ChEBI:]
is_a: CHEBI:35744

[Term]
id: CHEBI:27939
name: chaulmoogric acid
alt_id: CHEBI:3582
alt_id: CHEBI:23088
synonym: "OC(=O)CCCCCCCCCCCCC1CCC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMVQWNRDPAAMJB-LILDFLRNCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23497

[Term]
id: CHEBI:26117
name: phytodienoic acid
synonym: "phytodienoic acids" EXACT [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:23497

[Term]
id: CHEBI:23501
name: cyclopropenyl fatty acid
synonym: "cyclopropenyl fatty acids" EXACT [ChEBI:]
is_a: CHEBI:35744
is_a: CHEBI:51455

[Term]
id: CHEBI:26757
name: sterculynic acid
def: "A cyclopropenyl fatty acid that has formula C19H30O2." []
synonym: "7-(2-non-8-yn-1-ylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,9-methyleneoctadec-8-en-17-ynoic acid" EXACT [ChEBI:]
synonym: "C19H30O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCC1=C(CCCCCCCC#C)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUWBJXSLCSBCIA-UYBDAZJACO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5338945 "Beilstein Registry Number"
is_a: CHEBI:23501

[Term]
id: CHEBI:9261
name: sterculic acid
def: "A cyclopropenyl fatty acid that has formula C19H34O2." []
synonym: "2-octyl-1-cyclopropene-1-octanoic acid" EXACT [ChemIDplus:]
synonym: "Sterculic acid" EXACT [KEGG COMPOUND:]
synonym: "9,10-methylene-9-octadecenoic acid" EXACT [LIPID MAPS:]
synonym: "omega-(2-n-octylcycloprop-1-enyl)octanoic acid" EXACT [LIPID MAPS:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQRKPYLNZGDCFH-UYBDAZJACK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08366 "KEGG COMPOUND"
xref: ChemIDplus:738-87-4 "CAS Registry Number"
xref: KEGG COMPOUND:738-87-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030190 "LIPID MAPS instance"
xref: Beilstein:1880442 "Beilstein Registry Number"
is_a: CHEBI:23501
relationship: has_functional_parent CHEBI:36021

[Term]
id: CHEBI:6673
name: malvalic acid
def: "A cyclopropenyl fatty acid that has formula C18H32O2." []
synonym: "7-(2-octylcycloprop-1-en-1-yl)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,9-methylene-8Z-heptadecenoic acid" EXACT [LIPID MAPS:]
synonym: "Malvalic acid" EXACT [KEGG COMPOUND:]
synonym: "2-octyl-1-cyclopropene-1-heptanoic acid" EXACT [ChemIDplus:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC1=C(CCCCCCC(O)=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPSSZFFAYWBIPY-LILDFLRNCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:503-05-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01140002 "LIPID MAPS instance"
xref: ChemIDplus:503-05-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08321 "KEGG COMPOUND"
is_a: CHEBI:23501
is_a: CHEBI:15904

[Term]
id: CHEBI:34811
name: lactobacillic acid
is_a: CHEBI:35744

[Term]
id: CHEBI:32499
name: amineptine
alt_id: CHEBI:276014
def: "A carbocyclic fatty acid that has formula C22H27NO2." []
synonym: "Amineptin" EXACT [ChemIDplus:]
synonym: "amineptinum" EXACT INN [ChemIDplus:]
synonym: "7-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amineptino" EXACT INN [ChemIDplus:]
synonym: "amineptine" RELATED INN [ChemIDplus:]
synonym: "C22H27NO2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONNOFKFOZAJDHT-LQFNOIFHCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2170218 "Beilstein Registry Number"
xref: ChemIDplus:57574-09-1 "CAS Registry Number"
xref: DrugBank:DB04836 "DrugBank"
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" EXACT [KEGG COMPOUND:]
synonym: "12-oxophytodienoic acid" EXACT [ChemIDplus:]
synonym: "12-OPDA" EXACT [KEGG COMPOUND:]
synonym: "8-(2-(cis-2'-Pentenyl)-3-oxo-cis-4-cyclopentenyl)octanoic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "(15Z)-12-Oxophyto-10,15-dienoic acid" EXACT [KEGG COMPOUND:]
synonym: "9(S),13(S)-12-Oxo-PDA" EXACT [KEGG COMPOUND:]
synonym: "12-Oxo-10,15(Z)-phytodienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMTMAFAPLCGXGK-OFJIPWNVDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4354678 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01226 "KEGG COMPOUND"
xref: ChemIDplus:67204-66-4 "CAS Registry Number"
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:48847
name: heterocyclic fatty acid
synonym: "heterocyclic fatty acids" EXACT [ChEBI:]
synonym: "heterocyclic fatty acid" EXACT [ChEBI:]
is_a: CHEBI:59238

[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" EXACT [ChEBI:]
synonym: "8-(5-Hexyl-furan-2-yl)-octanoic acid" EXACT [KEGG COMPOUND:]
synonym: "8-(5-hexylfuran-2-yl)octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCc1ccc(CCCCCCCC(O)=O)o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZNVIDWMWMWUCY-LILDFLRNCG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01150001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C13798 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28837
is_a: CHEBI:24129
is_a: CHEBI:48847

[Term]
id: CHEBI:35819
name: branched-chain fatty acid
alt_id: CHEBI:22919
alt_id: CHEBI:3166
synonym: "branched-chain fatty acids" EXACT [ChEBI:]
synonym: "Branched chain fatty acid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05996 "KEGG COMPOUND"
is_a: CHEBI:35366

[Term]
id: CHEBI:16135
name: isobutyric acid
alt_id: CHEBI:25337
alt_id: CHEBI:40653
alt_id: CHEBI:1212
alt_id: CHEBI:19710
alt_id: CHEBI:43397
alt_id: CHEBI:276437
def: "A branched-chain fatty acid that has formula C4H8O2." []
synonym: "2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-methylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "isopropylformic acid" EXACT [NIST Chemistry WebBook:]
synonym: "isobutanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-methylpropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Isobuttersaeure" EXACT [ChEBI:]
synonym: "iso-C3H7COOH" EXACT [NIST Chemistry WebBook:]
synonym: "2-METHYL-PROPIONIC ACID" EXACT [MSDchem:]
synonym: "Isobutanoate" EXACT [KEGG COMPOUND:]
synonym: "Dimethylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Isobutyrate" EXACT [KEGG COMPOUND:]
synonym: "2-Methylpropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Methylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "Isobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "ISOBUTYRIC ACID" EXACT [MSDchem:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQNPFQTWMSNSAP-JSWHHWTPCI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:79-31-2 "CAS Registry Number"
xref: Gmelin:49630 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01020071 "LIPID MAPS instance"
xref: Beilstein:635770 "Beilstein Registry Number"
xref: MSDchem:ALQ "MSDchem"
xref: KEGG COMPOUND:C02632 "KEGG COMPOUND"
xref: KEGG COMPOUND:79-31-2 "CAS Registry Number"
xref: ChemIDplus:79-31-2 "CAS Registry Number"
xref: ChEBI:c0383 "UM-BBD compID"
xref: MSDchem:ISB "MSDchem"
is_a: CHEBI:35819
relationship: is_conjugate_acid_of CHEBI:48944
is_a: CHEBI:26666

[Term]
id: CHEBI:15479
name: isobutyryl-CoA
alt_id: CHEBI:11629
alt_id: CHEBI:19712
alt_id: CHEBI:1214
alt_id: CHEBI:12754
alt_id: CHEBI:41634
def: "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" EXACT [ChEBI:]
synonym: "Isobutyryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Methylpropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Methylpropionyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,38-39,41,43H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEWHYWSPVRZHCT-GQJYTBCYDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00630 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:16135
relationship: is_conjugate_acid_of CHEBI:57338
is_a: CHEBI:17984

[Term]
id: CHEBI:28259
name: (S)-3-hydroxyisobutyryl-CoA
alt_id: CHEBI:399
alt_id: CHEBI:18753
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWEOGFZEFHPUAM-ZSOQUINVDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06000 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15479
relationship: has_functional_parent CHEBI:37373

[Term]
id: CHEBI:5050
name: fexofenadine
alt_id: CHEBI:181683
def: "A piperidine-based anti-histamine compound." []
synonym: "Fexofenadine" EXACT [KEGG COMPOUND:]
synonym: "Carboxyterfenadine" EXACT [ChemIDplus:]
synonym: "Terfenadine carboxylate" EXACT [ChemIDplus:]
synonym: "Terfenadine acid metabolite" EXACT [ChemIDplus:]
synonym: "Terfenadine-COOH" EXACT [ChemIDplus:]
synonym: "4-(1-Hydroxy-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)butyl)-alpha,alpha-dimethylbenzeneacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C32H39NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C(O)=O)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWTNPBWLLIMQHL-CSKMVECVCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83799-24-0 "CAS Registry Number"
xref: DrugBank:DB00950 "DrugBank"
xref: KEGG COMPOUND:83799-24-0 "CAS Registry Number"
xref: Beilstein:6832242 "Beilstein Registry Number"
xref: Patent:US4254129 "Patent"
xref: Patent:DE3007498 "Patent"
xref: KEGG COMPOUND:C06999 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16135
is_a: CHEBI:26151
relationship: has_role CHEBI:37955
is_a: CHEBI:32876

[Term]
id: CHEBI:27389
name: 3-aminoisobutyric acid
alt_id: CHEBI:18712
alt_id: CHEBI:19959
alt_id: CHEBI:359
synonym: "BAIB" EXACT [ChEBI:]
synonym: "beta-aminoisobutyric acid" EXACT [ChEBI:]
synonym: "2-(aminomethyl)propionic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-BRMMOCHJCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1520758 "Gmelin Registry Number"
xref: ChemIDplus:144-90-1 "CAS Registry Number"
xref: ChemIDplus:10569-72-9 "CAS Registry Number"
xref: Beilstein:1720958 "Beilstein Registry Number"
xref: Beilstein:1745458 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:49096
relationship: has_functional_parent CHEBI:16135

[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" EXACT [ChEBI:]
synonym: "(2R)-3-amino-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-amino-2-methylpropanoate" EXACT [ChEBI:]
synonym: "(2R)-3-amino-2-methylpropanoic acid" RELATED [UniProt:]
synonym: "(R)-3-Amino-2-methylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](CN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-BOGZQWFHDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720957 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01205 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:33094
relationship: is_conjugate_acid_of CHEBI:49097
is_a: CHEBI:27389

[Term]
id: CHEBI:50129
name: 2-hydroxy-2-methylpropanoic acid
def: "A 2-hydroxy monocarboxylic acid that has formula C4H8O3." []
synonym: "2-Hydroxy-2-methylpropionic acid" EXACT [ChemIDplus:]
synonym: "2-Hydroxyisobutyric acid" EXACT [ChemIDplus:]
synonym: "Acetonic acid" EXACT [ChemIDplus:]
synonym: "2-Methyllactic acid" EXACT [ChemIDplus:]
synonym: "Hydroxydimethylacetic acid" EXACT [ChEBI:]
synonym: "alpha-hydroxyisobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H8O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWLBGMIXKSTLSX-JSWHHWTPCF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:594-61-6 "CAS Registry Number"
xref: ChemIDplus:594-61-6 "CAS Registry Number"
xref: Beilstein:1744739 "Beilstein Registry Number"
is_a: CHEBI:49302
relationship: has_functional_parent CHEBI:16135

[Term]
id: CHEBI:34648
name: clofibric acid
alt_id: CHEBI:129390
synonym: "Clofibric acid" EXACT [KEGG COMPOUND:]
synonym: "acidum clofibricum" EXACT INN [ChemIDplus:]
synonym: "Clofibrate free acid" EXACT [ChemIDplus:]
synonym: "acido clofibrico" EXACT INN [ChemIDplus:]
synonym: "2-(4-Chlorophenoxy)-2-methylpropionic acid" EXACT [ChemIDplus:]
synonym: "alpha-(p-chlorophenoxy)isobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-(4-chlorophenoxy)-alpha-methylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "PCIB" EXACT [NIST Chemistry WebBook:]
synonym: "2-(4-chlorophenoxy)-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorofibrinic acid" EXACT [ChemIDplus:]
synonym: "Chlorophibrinic acid" EXACT [ChemIDplus:]
synonym: "Clofibrinsaeure" EXACT [ChemIDplus:]
synonym: "4-CPIB" EXACT [NIST Chemistry WebBook:]
synonym: "acide clofibrique" EXACT INN [ChemIDplus:]
synonym: "2-(p-Chlorophenoxy)isobutyric acid" EXACT [ChemIDplus:]
synonym: "PCPIB" EXACT [NIST Chemistry WebBook:]
synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid" EXACT [ChemIDplus:]
synonym: "Acide (p-chlorophenoxy)-2 methyl-2 propionique" EXACT [ChemIDplus:]
synonym: "Chlorfibrinic acid" EXACT [ChemIDplus:]
synonym: "clofibric acid" RELATED INN [ChemIDplus:]
synonym: "CPIB" EXACT [NIST Chemistry WebBook:]
synonym: "C10H11ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(Oc1ccc(Cl)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXCGAZHTZHNUAI-XWKXFZRBCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13700 "KEGG COMPOUND"
xref: Beilstein:1874067 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:882-09-7 "CAS Registry Number"
xref: ChemIDplus:882-09-7 "CAS Registry Number"
xref: KEGG COMPOUND:882-09-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16135
relationship: has_role CHEBI:35821
relationship: has_role CHEBI:35679

[Term]
id: CHEBI:3750
name: clofibrate
alt_id: CHEBI:116415
def: "A propanoate ester that has formula C12H15ClO3." []
synonym: "clofibrate" RELATED INN [ChemIDplus:]
synonym: "2-(p-Chlorophenoxy)-2-methylpropionic acid ethyl ester" EXACT [ChemIDplus:]
synonym: "Ethyl chlorophenoxyisobutyrate" EXACT [ChemIDplus:]
synonym: "clofibrato" EXACT INN [ChemIDplus:]
synonym: "Atromid-S" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "ELPI" EXACT BRAND_NAME [DrugBank:]
synonym: "Ethyl 2-(p-chlorophenoxy)isobutyrate" EXACT [ChemIDplus:]
synonym: "ethyl 2-(4-chlorophenoxy)-2-methylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "EPIB" EXACT [DrugBank:]
synonym: "Liprin" EXACT [ChemIDplus:]
synonym: "2-(4-Chlorophenoxy)-2-methylpropanoic acid ethyl ester" EXACT [ChemIDplus:]
synonym: "alpha-(p-Chlorophenoxy)isobutyric acid, ethyl ester" EXACT [ChemIDplus:]
synonym: "Clofibrate" EXACT [KEGG COMPOUND:]
synonym: "clofibratum" EXACT INN [ChemIDplus:]
synonym: "Lipofacton" EXACT BRAND_NAME [DrugBank:]
synonym: "Ethyl clofibrate" EXACT [ChemIDplus:]
synonym: "alpha-p-Chlorophenoxyisobutyryl ethyl ester" EXACT [ChemIDplus:]
synonym: "C12H15ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNHUKKLJHYUCFP-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1913459 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06916 "KEGG COMPOUND"
xref: KEGG DRUG:D00279 "KEGG DRUG"
xref: KEGG COMPOUND:637-07-0 "CAS Registry Number"
xref: Patent:GB860303 "Patent"
xref: DrugBank:DB00636 "DrugBank"
xref: Patent:US3262850 "Patent"
xref: ChemIDplus:637-07-0 "CAS Registry Number"
is_a: CHEBI:36243
relationship: has_role CHEBI:35821
relationship: has_role CHEBI:35679
relationship: has_functional_parent CHEBI:34648

[Term]
id: CHEBI:20092
name: 3-isopropylbut-3-enoic acid
relationship: has_functional_parent CHEBI:35897
is_a: CHEBI:35819

[Term]
id: CHEBI:39417
name: branched-chain saturated fatty acid
def: "Saturated fatty acids with a carbon side-chain or isopropyl termination." []
synonym: "branched-chain saturated fatty acids" EXACT [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 that has formula C14H28O2." []
synonym: "12-methyltridecylic acid" EXACT [LIPID MAPS:]
synonym: "12-methyltridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Isomyristic acid" EXACT [LIPID MAPS:]
synonym: "aseanostatin P1" EXACT [ChemIDplus:]
synonym: "12-methyltridecanoic acid" RELATED [MSDchem:]
synonym: "C14H28O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)CCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYVJAABUJYRQJO-YAQRNVERCR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2724-57-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA01020007 "LIPID MAPS instance"
xref: ChemIDplus:2724-57-4 "CAS Registry Number"
xref: MSDchem:LNG "MSDchem"
is_a: CHEBI:15904
is_a: CHEBI:39417

[Term]
id: CHEBI:39250
name: isopentadecanoic acid
alt_id: CHEBI:602272
def: "A branched-chain saturated fatty acid that has formula C15H30O2." []
synonym: "13-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopentadecylic acid" EXACT [LIPID MAPS:]
synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)CCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOCYQVNGROEVLU-WYUMXYHSCB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020009 "LIPID MAPS instance"
xref: ChemIDplus:27836-87-9 "CAS Registry Number"
xref: ChemIDplus:50973-09-6 "CAS Registry Number"
is_a: CHEBI:15904
is_a: CHEBI:39417

[Term]
id: CHEBI:39251
name: anteisopentadecanoic acid
alt_id: CHEBI:602273
def: "A branched-chain saturated fatty acid that has formula C15H30O2." []
synonym: "aseanostatin P5" EXACT [ChemIDplus:]
synonym: "sarcinic acid" EXACT [EuroFIR:]
synonym: "12-methyltetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCC(C)CCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKLJLHAPJBUBNL-WYUMXYHSCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723971 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01020008 "LIPID MAPS instance"
xref: ChemIDplus:5502-94-3 "CAS Registry Number"
is_a: CHEBI:15904
is_a: CHEBI:39417

[Term]
id: CHEBI:37108
name: 7-methyloctanoic acid
def: "A branched-chain saturated fatty acid that has formula C9H18O2." []
synonym: "7-methylcaprylic acid" EXACT [ChEBI:]
synonym: "7-methyloctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-methyl caprylic acid" EXACT [LIPID MAPS:]
synonym: "C9H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZOYHFBNQHPJRQ-KZFATGLACX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020003 "LIPID MAPS instance"
xref: ChemIDplus:693-19-6 "CAS Registry Number"
xref: Beilstein:1752332 "Beilstein Registry Number"
is_a: CHEBI:26666
is_a: CHEBI:39417

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16O3/c1-7(2)4-3-5-8(10)6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMJVYQBHXHOGRX-WXRBYKJCCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4858725 "Beilstein Registry Number"
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:37108

[Term]
id: CHEBI:15506
name: 7-methyl-3-oxooctanoyl-CoA
alt_id: CHEBI:20792
alt_id: CHEBI:2272
alt_id: CHEBI:12258
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,44-45,47,49H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAMSVBPIVXQTFY-NWTFFERCDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03685 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15533
relationship: has_functional_parent CHEBI:37107

[Term]
id: CHEBI:52043
name: 7-methyl-3-oxooct-6-enoyl-CoA
def: "A 3-oxoacyl-CoA that has formula C30H48N7O18P3S." []
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: "7-Methyl-3-oxo-6-octenoyl-CoA" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,44-45,47,49H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPMIXVANMSEERY-NWTFFERCDX" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C16466 "KEGG COMPOUND"
is_a: CHEBI:15489
relationship: has_functional_parent CHEBI:37107

[Term]
id: CHEBI:28484
name: isovaleric acid
alt_id: CHEBI:6069
alt_id: CHEBI:43426
alt_id: CHEBI:24930
def: "A methylbutyric acid that has formula C5H10O2." []
synonym: "3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "isobutylformic acid" EXACT [ChemIDplus:]
synonym: "Isovaleriansaeure" EXACT [ChEBI:]
synonym: "3-Methylbuttersaeure" EXACT [ChEBI:]
synonym: "3-methylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "isopropylacetic acid" EXACT [ChemIDplus:]
synonym: "3-Methylbutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Isovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "ISOVALERIC ACID" EXACT [MSDchem:]
synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWYFCOCPABKNJV-BRMMOCHJCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1098522 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:503-74-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA01020181 "LIPID MAPS instance"
xref: Gmelin:101117 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08262 "KEGG COMPOUND"
xref: KEGG COMPOUND:503-74-2 "CAS Registry Number"
xref: MSDchem:IVA "MSDchem"
xref: ChemIDplus:503-74-2 "CAS Registry Number"
is_a: CHEBI:26666
is_a: CHEBI:38653
is_a: CHEBI:39417
relationship: is_conjugate_acid_of CHEBI:48942

[Term]
id: CHEBI:15487
name: 3-isovaleryl-CoA
alt_id: CHEBI:20126
alt_id: CHEBI:11856
alt_id: CHEBI:14481
alt_id: CHEBI:1598
def: "An acyl-CoA that has formula C26H44N7O17P3S." []
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-Methylbutanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYVZIWWBJMYRCD-ZMMOAUCADV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02939 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28484
relationship: has_functional_parent CHEBI:15517
relationship: is_conjugate_acid_of CHEBI:57345
is_a: CHEBI:17984

[Term]
id: CHEBI:39345
name: 2-(4-chlorophenyl)-3-methylbutyric acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H13ClO2/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTJMSIIXXKNIDJ-NDKGDYFDCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2012-74-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28484

[Term]
id: CHEBI:5014
name: fenvalerate
alt_id: CHEBI:569660
synonym: "Fenvalerate" EXACT [KEGG COMPOUND:]
synonym: "alpha-cyano-(3-phenoxyphenyl)methyl-4-chloro-alpha-(1-methylethyl)benzeneacetate" EXACT [ChemIDplus:]
synonym: "cyano(3-phenoxyphenyl)methyl 2-(4-chlorophenyl)-3-methylbutanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pydrin" EXACT [KEGG COMPOUND:]
synonym: "C25H22ClNO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYPJDWWKZLNGGM-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51630-58-1 "CAS Registry Number"
xref: Beilstein:2025982 "Beilstein Registry Number"
xref: KEGG COMPOUND:51630-58-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10988 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:39345
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259

[Term]
id: CHEBI:39346
name: esfenvalerate
def: "A fenvalerate that has formula C25H22ClNO3." []
synonym: "Fenvalerate (S,S)-isomer" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYPJDWWKZLNGGM-RPWUZVMVBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66230-04-4 "CAS Registry Number"
xref: Beilstein:4275674 "Beilstein Registry Number"
is_a: CHEBI:5014
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:33286

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDBITPXOESTAML-NDKGDYFDCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2096386 "Beilstein Registry Number"
xref: ChemIDplus:70124-98-0 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_functional_parent CHEBI:28484

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBIHOLCMZGAKNG-CGAIIQECBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70124-77-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14524 "KEGG COMPOUND"
xref: KEGG COMPOUND:70124-77-5 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
relationship: has_role CHEBI:33286
is_a: CHEBI:38804
is_a: CHEBI:38806
relationship: has_functional_parent CHEBI:39359

[Term]
id: CHEBI:39402
name: ZXI 8901
def: "An organofluorine acaricide that has formula C26H22BrF2NO4." []
synonym: "flubrocythrinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUHNCQOJJZAOMJ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
relationship: has_functional_parent CHEBI:39359
is_a: CHEBI:38804
is_a: CHEBI:38806
is_a: CHEBI:37141

[Term]
id: CHEBI:51340
name: pristanic acid
def: "A branched-chain saturated fatty acid that has formula C19H38O2." []
synonym: "2,6,10,14-tetramethylpentadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H38O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAHGJZDQXIOYTH-UYBDAZJACV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020250 "LIPID MAPS instance"
xref: ChemIDplus:1189-37-3 "CAS Registry Number"
is_a: CHEBI:39417
is_a: CHEBI:15904

[Term]
id: CHEBI:16285
name: phytanic acid
alt_id: CHEBI:8189
alt_id: CHEBI:26111
def: "A fatty acid derived from the phytol side-chain of chlorophyll, which appears in humans following the ingestion of fat-containing foods." []
synonym: "3,7,11,15-tetramethyl-hexadecanoic acid" EXACT [LIPID MAPS:]
synonym: "3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytanate" EXACT [KEGG COMPOUND:]
synonym: "Phytanic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLCKHJSFHOZMDR-PKSOQXRJCA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020251 "LIPID MAPS instance"
xref: Beilstein:1789963 "Beilstein Registry Number"
xref: CiteXplore:12187408 "PubMed citation"
xref: KEGG COMPOUND:14721-66-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01607 "KEGG COMPOUND"
xref: ChemIDplus:14721-66-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15756
relationship: is_conjugate_acid_of CHEBI:37257
relationship: has_parent_hydride CHEBI:48937
is_a: CHEBI:39417

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-44,54-55,57,59H,42H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRJQGHHZMSOUEN-TYFLOGMRDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02060 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:16285
relationship: is_conjugate_acid_of CHEBI:57391
is_a: CHEBI:18100

[Term]
id: CHEBI:15475
name: 2-hydroxyphytanoyl-CoA
alt_id: CHEBI:11600
alt_id: CHEBI:1170
alt_id: CHEBI:19657
def: "An acyl-CoA having 2-hydroxyphytanoyl as the S-acyl group." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-44,55-56,58,60H,42H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNVFJMYPVBOLKV-KNICWKDCDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07343 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15538
relationship: has_functional_parent CHEBI:37258
relationship: is_conjugate_acid_of CHEBI:57334
is_a: CHEBI:17984

[Term]
id: CHEBI:37258
name: 2-hydroxyphytanic acid
def: "An alpha-hydroxy fatty acid that has formula C20H40O3." []
synonym: "2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Hydroxyphytanic acid" EXACT [ChemIDplus:]
synonym: "C20H40O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGKMKXBKVBXUGK-QWOVJGMICS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14721-68-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16285
is_a: CHEBI:10283

[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" EXACT [KEGG COMPOUND:]
synonym: "C20H38O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQJGVSCAFSXDSB-QWOVJGMICX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02117 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16285
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:58400

[Term]
id: CHEBI:36432
name: 2-methylbut-2-enoic acid
def: "A branched-chain fatty acid that has formula C5H8O2." []
synonym: "2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-2-butenoic acid" EXACT [ChemIDplus:]
synonym: "alpha-methylcrotonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIERETOOQGIECD-BRMMOCHJCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13201-46-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:13201-46-2 "CAS Registry Number"
xref: Beilstein:8541120 "Beilstein Registry Number"
xref: Gmelin:217675 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:17217
is_a: CHEBI:35819

[Term]
id: CHEBI:36431
name: angelic acid
alt_id: CHEBI:181829
def: "A 2-methylbut-2-enoic acid that has formula C5H8O2." []
synonym: "(2Z)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2-methyl-2-butenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-2-methylcrotonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylisocrotonic acid" EXACT [ChemIDplus:]
synonym: "Angelikasaeure" EXACT [ChEBI:]
synonym: "Angelicasaeure" EXACT [ChEBI:]
synonym: "Angelic acid" EXACT [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C(/C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIERETOOQGIECD-HMAZPXREDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020029 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:565-63-9 "CAS Registry Number"
xref: Gmelin:1420216 "Gmelin Registry Number"
xref: ChemIDplus:565-63-9 "CAS Registry Number"
xref: Beilstein:1720302 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36253
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" EXACT [ChemIDplus:]
synonym: "Heliosupine" EXACT [KEGG COMPOUND:]
synonym: "Cynoglossophine" EXACT [ChemIDplus:]
synonym: "Heliosupin" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Cynoglossofin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRSGCYGUWHGOPY-UKLMUADPBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32728-78-2 "CAS Registry Number"
xref: KEGG COMPOUND:32728-78-2 "CAS Registry Number"
xref: KEGG COMPOUND:C10319 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:32728-78-2 "CAS Registry Number"
is_a: CHEBI:38295
is_a: CHEBI:51307
relationship: has_functional_parent CHEBI:36431

[Term]
id: CHEBI:9592
name: tiglic acid
alt_id: CHEBI:181919
def: "A 2-methylbut-2-enoic acid that has formula C5H8O2." []
synonym: "Tiglinsaeure" EXACT [ChEBI:]
synonym: "(E)-2-methylbut-2-enoic acid" EXACT [ChemIDplus:]
synonym: "Tiglic acid" EXACT [KEGG COMPOUND:]
synonym: "(E)-2,3-dimethylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-2-methylcrotonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-alpha,beta-dimethylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-2,3-Dimethylacrylic acid" EXACT [KEGG COMPOUND:]
synonym: "(E)-2-methylcrotonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-2-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-methyl-2-butenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(C)=C(\\C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3+/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIERETOOQGIECD-QYPRIRBSDR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:80-59-1 "CAS Registry Number"
xref: KEGG COMPOUND:80-59-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08279 "KEGG COMPOUND"
xref: ChemIDplus:80-59-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA01020030 "LIPID MAPS instance"
xref: Gmelin:278139 "Gmelin Registry Number"
xref: ChemIDplus:1236500 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:41131
is_a: CHEBI:36432

[Term]
id: CHEBI:15478
name: 2-methylcrotonoyl-CoA
alt_id: CHEBI:1204
alt_id: CHEBI:10949
alt_id: CHEBI:19691
alt_id: CHEBI:19697
alt_id: CHEBI:1199
alt_id: CHEBI:11619
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" EXACT [KEGG COMPOUND:]
synonym: "Methylcrotonoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2-Methylbut-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Tiglyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Tigloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Methylcrotonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(E)-2-Methylcrotonoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-CFXXRELHDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03345 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36926
relationship: has_functional_parent CHEBI:9592
relationship: is_conjugate_acid_of CHEBI:57337
is_a: CHEBI:19573

[Term]
id: CHEBI:11614
name: 2-methylbut-2-enoyl-CoA
def: "An acyl-CoA having 2-methylbut-2-enoyl as the S-acyl group." []
synonym: "2-methylcrotonoyl-CoA" RELATED [ChEBI:]
synonym: "2-methylbut-2-enoyl-CoA" EXACT [UniProt:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMWATMXOQQZNBX-ZPUOUCSUDF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36432
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57260

[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" EXACT [ChEBI:]
is_a: CHEBI:35819

[Term]
id: CHEBI:23398
name: 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h85H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZLRXNDCHXPYTL-VITHZYTKCP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8917504 "PubMed citation"
xref: CiteXplore:10553679 "PubMed citation"
is_a: CHEBI:25438
relationship: has_role CHEBI:53000

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h85H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLOFRDXDXQZKV-VITHZYTKCS" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8917504 "PubMed citation"
xref: CiteXplore:10553679 "PubMed citation"
is_a: CHEBI:25438
relationship: has_role CHEBI:53000

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h82H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBYNMDCXAUWQCG-UOLPUMQVCH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8917504 "PubMed citation"
xref: CiteXplore:10553679 "PubMed citation"
is_a: CHEBI:25438
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:15904
name: long-chain fatty acid
alt_id: CHEBI:14529
alt_id: CHEBI:13655
alt_id: CHEBI:6528
alt_id: CHEBI:25075
def: "An aliphatic monocarboxylic acid with a chain length of C10 or greater." []
synonym: "long-chain fatty acids" EXACT [ChEBI:]
synonym: "long-chain fatty acid" EXACT [UniProt:]
synonym: "Long-chain fatty acid" EXACT [KEGG COMPOUND:]
synonym: "Higher fatty acid" EXACT [KEGG COMPOUND:]
synonym: "OC(=O)CC[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00638 "KEGG COMPOUND"
is_a: CHEBI:35366

[Term]
id: CHEBI:32368
name: undecanoic acid
alt_id: CHEBI:278483
def: "A straight-chain saturated fatty acid that has formula C11H22O2." []
synonym: "n-undecanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Undekansaeure" EXACT [ChEBI:]
synonym: "CH3-[CH2]9-COOH" EXACT [IUPAC:]
synonym: "undecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "undecylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "undecoic acid" EXACT [ChEBI:]
synonym: "n-undecoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "n-undecylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C11H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDPHROOEEOARMN-XWKXFZRBCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1759287 "Beilstein Registry Number"
xref: Gmelin:102992 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01010011 "LIPID MAPS instance"
xref: ChemIDplus:112-37-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:112-37-8 "CAS Registry Number"
is_a: CHEBI:15904
relationship: is_conjugate_acid_of CHEBI:32369
is_a: CHEBI:39418
relationship: has_parent_hydride CHEBI:46342

[Term]
id: CHEBI:10580
name: gamma-undecanolactone
is_a: CHEBI:22950
relationship: has_functional_parent CHEBI:32368

[Term]
id: CHEBI:30805
name: lauric acid
alt_id: CHEBI:278621
alt_id: CHEBI:4680
alt_id: CHEBI:23864
alt_id: CHEBI:41882
def: "A straight-chain saturated fatty acid that has formula C12H24O2." []
synonym: "dodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-dodecanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]10-COOH" EXACT [IUPAC:]
synonym: "Laurinsaeure" EXACT [ChEBI:]
synonym: "dodecoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Lauric acid" EXACT [KEGG COMPOUND:]
synonym: "Dodecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "LAURIC ACID" EXACT [MSDchem:]
synonym: "C12H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=POULHZVOKOAJMA-NDKGDYFDCC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01010012 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:143-07-7 "CAS Registry Number"
xref: ChemIDplus:143-07-7 "CAS Registry Number"
xref: Gmelin:103520 "Gmelin Registry Number"
xref: Beilstein:1099477 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02679 "KEGG COMPOUND"
xref: KEGG COMPOUND:143-07-7 "CAS Registry Number"
xref: UM-BBD:c0566 "UM-BBD compID"
xref: MSDchem:DAO "MSDchem"
is_a: CHEBI:15904
relationship: has_parent_hydride CHEBI:28817
relationship: is_conjugate_acid_of CHEBI:18262
is_a: CHEBI:39418

[Term]
id: CHEBI:39567
name: 12-hydroxylauric acid
alt_id: CHEBI:185713
alt_id: CHEBI:39557
alt_id: CHEBI:10616
def: "An omega-hydroxy fatty acid that has formula C12H24O3." []
synonym: "12-HYDROXYDODECANOIC ACID" EXACT [MSDchem:]
synonym: "omega-Hydroxydodecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroxydodecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-dodecanoic acid" RELATED [LIPID MAPS:]
synonym: "12-hydroxy lauric acid" EXACT [LIPID MAPS:]
synonym: "12-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDHCZVWCTKTBRY-YHMJCDSICJ" EXACT InChIKey [ChEBI:]
xref: MSDchem:12H "MSDchem"
xref: ChemIDplus:505-95-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050039 "LIPID MAPS instance"
xref: Beilstein:1238370 "Beilstein Registry Number"
xref: KEGG COMPOUND:505-95-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:505-95-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08317 "KEGG COMPOUND"
is_a: CHEBI:10615
relationship: has_functional_parent CHEBI:30805
relationship: is_conjugate_acid_of CHEBI:36204

[Term]
id: CHEBI:18037
name: 3-oxolauric acid
alt_id: CHEBI:1635
alt_id: CHEBI:20168
def: "A 3-oxo monocarboxylic acid that has formula C12H22O3." []
synonym: "3-oxododecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Oxododecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "3-oxododecanoic acid" RELATED [ChEBI:]
synonym: "C12H22O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZHSPYMHDVROSM-YHMJCDSICG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060091 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02367 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30805
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:29743

[Term]
id: CHEBI:27868
name: 3-oxolauroyl-CoA
alt_id: CHEBI:1636
alt_id: CHEBI:20169
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" EXACT [ChEBI:]
synonym: "3-Oxododecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,47-48,50,52H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQANBZHVWIDNQZ-QKKNSZDXDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05263 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18037
relationship: has_functional_parent CHEBI:15521

[Term]
id: CHEBI:36206
name: 3-hydroxylauric acid
def: "A 3-hydroxy monocarboxylic acid that has formula C12H24O3." []
synonym: "beta-hydroxylauric acid" EXACT [LIPID MAPS:]
synonym: "3-hydroxy-dodecanoic acid" EXACT [LIPID MAPS:]
synonym: "3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUCMKTPAZLSKTL-YHMJCDSICS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1774915 "Beilstein Registry Number"
xref: ChemIDplus:1883-13-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050037 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:30805
is_a: CHEBI:35969

[Term]
id: CHEBI:43197
name: (R)-3-hydroxylauric acid
alt_id: CHEBI:43191
alt_id: CHEBI:36209
def: "A 3-hydroxylauric acid that has formula C12H24O3." []
synonym: "(3R)-3-HYDROXYDODECANOIC ACID" EXACT [MSDchem:]
synonym: "(3R)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC[C@@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUCMKTPAZLSKTL-JRSOHDAHDN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050251 "LIPID MAPS instance"
xref: MSDchem:HXD "MSDchem"
xref: Beilstein:3603676 "Beilstein Registry Number"
is_a: CHEBI:36206
relationship: is_enantiomer_of CHEBI:36210

[Term]
id: CHEBI:36210
name: (S)-3-hydroxylauric acid
def: "A 3-hydroxylauric acid that has formula C12H24O3." []
synonym: "(3S)-3-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC[C@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUCMKTPAZLSKTL-IOOGYFCEDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5802385 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01050252 "LIPID MAPS instance"
is_a: CHEBI:36206
relationship: is_enantiomer_of CHEBI:43197

[Term]
id: CHEBI:27668
name: (S)-3-hydroxylauroyl-CoA
alt_id: CHEBI:396
alt_id: CHEBI:18751
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" EXACT [ChEBI:]
synonym: "(S)-3-Hydroxydodecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,47-48,50,52H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJFLXRCJWPKGKJ-OWLYTLTKDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05262 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15521
relationship: has_functional_parent CHEBI:36210

[Term]
id: CHEBI:36211
name: 2-hydroxylauric acid
def: "A 2-hydroxy monocarboxylic acid that has formula C12H24O3." []
synonym: "2-hydroxylauric acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-hydroxy lauric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDZIJQXINJLRLL-YHMJCDSICQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1323018 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2984-55-6 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050036 "LIPID MAPS instance"
xref: ChemIDplus:2984-55-6 "CAS Registry Number"
xref: Beilstein:1724284 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30805
is_a: CHEBI:49302

[Term]
id: CHEBI:36212
name: (R)-2-hydroxylauric acid
def: "A 2-hydroxylauric acid that has formula C12H24O3." []
synonym: "(2R)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDZIJQXINJLRLL-JRSOHDAHDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724285 "Beilstein Registry Number"
is_a: CHEBI:36211
relationship: is_enantiomer_of CHEBI:36213

[Term]
id: CHEBI:36213
name: (S)-2-hydroxylauric acid
def: "A 2-hydroxylauric acid that has formula C12H24O3." []
synonym: "(2S)-2-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDZIJQXINJLRLL-IOOGYFCEDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36211
relationship: is_enantiomer_of CHEBI:36212

[Term]
id: CHEBI:36214
name: 4-hydroxylauric acid
def: "A 4-hydroxy monocarboxylic acid that has formula C12H24O3." []
synonym: "4-hydroxy lauric acid" EXACT [LIPID MAPS:]
synonym: "4-hydroxy-dodecanoic acid" EXACT [LIPID MAPS:]
synonym: "4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC(O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O3/c1-2-3-4-5-6-7-8-11(13)9-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZNDHCZORMBARB-YHMJCDSICB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050038 "LIPID MAPS instance"
xref: Beilstein:1774629 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30805
is_a: CHEBI:35970

[Term]
id: CHEBI:36215
name: (S)-4-hydroxylauric acid
def: "A 4-hydroxylauric acid that has formula C12H24O3." []
synonym: "(4S)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@H](O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZNDHCZORMBARB-IOOGYFCEDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:5731726 "Beilstein Registry Number"
is_a: CHEBI:36214
relationship: is_enantiomer_of CHEBI:36216

[Term]
id: CHEBI:36216
name: (R)-4-hydroxylauric acid
def: "A 4-hydroxylauric acid that has formula C12H24O3." []
synonym: "(4R)-4-hydroxydodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H24O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC[C@@H](O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZNDHCZORMBARB-JRSOHDAHDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4970951 "Beilstein Registry Number"
is_a: CHEBI:36214
relationship: is_enantiomer_of CHEBI:36215

[Term]
id: CHEBI:15521
name: lauroyl-CoA
alt_id: CHEBI:14188
alt_id: CHEBI:25014
alt_id: CHEBI:41874
alt_id: CHEBI:14501
alt_id: CHEBI:6392
def: "An acyl-CoA that has formula C33H58N7O17P3S." []
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: "Lauroyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-dodecanoate" EXACT [ChemIDplus:]
synonym: "Lauroyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Lauroyl coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "Dodecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,46-47,49,51H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMCXGHLSVALICC-UCLVZUQDDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6244-92-4 "CAS Registry Number"
xref: ChEBI:c0567 "UM-BBD compID"
xref: KEGG COMPOUND:C01832 "KEGG COMPOUND"
xref: KEGG COMPOUND:6244-92-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30805
relationship: is_conjugate_acid_of CHEBI:57375
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:49519
name: 12-bromododecanoic acid
alt_id: CHEBI:30806
alt_id: CHEBI:49518
def: "A bromocarboxylic acid that has formula C12H23BrO2." []
synonym: "12-bromododecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23BrO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCCCBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYKBWYBUCFHYPR-YHMJCDSICC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01090007 "LIPID MAPS instance"
xref: Beilstein:1771588 "Beilstein Registry Number"
xref: Gmelin:1530040 "Gmelin Registry Number"
xref: ChemIDplus:73367-80-3 "CAS Registry Number"
xref: MSDchem:BRC "MSDchem"
relationship: has_functional_parent CHEBI:30805
is_a: CHEBI:37158

[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 saturated fatty acid containing 14 carbon atoms." []
synonym: "CH3-[CH2]12-COOH" EXACT [IUPAC:]
synonym: "n-Tetradecoic acid" EXACT [ChemIDplus:]
synonym: "myristic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Tetradecan-1-oic acid" EXACT [ChemIDplus:]
synonym: "acide tetradecanoique" EXACT [ChEBI:]
synonym: "Myristinsaeure" EXACT [ChEBI:]
synonym: "tetradecoic acid" EXACT [ChEBI:]
synonym: "n-tetradecanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "14:0" EXACT [ChEBI:]
synonym: "1-tridecanecarboxylic acid" EXACT [ChEBI:]
synonym: "MYRISTIC ACID" EXACT [MSDchem:]
synonym: "Tetradecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Myristic acid" EXACT [KEGG COMPOUND:]
synonym: "C14H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUNFSRHWOTWDNC-YAQRNVERCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:544-63-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:544-63-8 "CAS Registry Number"
xref: Beilstein:508624 "Beilstein Registry Number"
xref: Gmelin:242115 "Gmelin Registry Number"
xref: ChEMBL:15149689 "PubMed citation"
xref: ChEMBL:16554156 "PubMed citation"
xref: ChEMBL:16509590 "PubMed citation"
xref: ChEMBL:6802973 "PubMed citation"
xref: MSDchem:MYR "MSDchem"
xref: KEGG COMPOUND:C06424 "KEGG COMPOUND"
xref: KEGG COMPOUND:544-63-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010014 "LIPID MAPS instance"
relationship: is_conjugate_acid_of CHEBI:30807
is_a: CHEBI:15904
is_a: CHEBI:39418

[Term]
id: CHEBI:37270
name: 3-oxotetradecanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C14H26O3." []
synonym: "3-oxotetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxomyristic acid" EXACT [ChEBI:]
synonym: "C14H26O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLKOZYOVXNPWGT-WYUMXYHSCF" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060099 "LIPID MAPS instance"
xref: Beilstein:1782877 "Beilstein Registry Number"
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:28875

[Term]
id: CHEBI:37374
name: (S)-3-hydroxytetradecanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C14H28O3." []
synonym: "(S)-3-hydroxymyristic acid" EXACT [ChEBI:]
synonym: "(3S)-3-hydroxytetradecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H28O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC[C@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATRNZOYKSNPPBF-UGTGXVSFDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4667647 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01050323 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:28875
is_a: CHEBI:35969

[Term]
id: CHEBI:15756
name: palmitic acid
alt_id: CHEBI:24541
alt_id: CHEBI:44952
alt_id: CHEBI:233028
alt_id: CHEBI:7896
synonym: "CCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPCSVZSSVZVIGE-HCKMINDGCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15904
relationship: is_conjugate_acid_of CHEBI:29889
is_a: CHEBI:39418

[Term]
id: CHEBI:15525
name: palmitoyl-CoA
alt_id: CHEBI:14397
alt_id: CHEBI:7898
alt_id: CHEBI:14732
alt_id: CHEBI:24543
def: "A long-chain acyl-CoA that has formula C37H66N7O17P3S." []
synonym: "S-Palmitoylcoenzyme A" EXACT [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" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-hexadecanoate" EXACT [ChemIDplus:]
synonym: "Palmitoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Hexadecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40,50-51,53,55H,38H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNBKLUUYKPBKDU-MEYRNACJDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:78534 "Beilstein Registry Number"
xref: ChemIDplus:1763-10-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00154 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:15756
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
synonym: "(S)-3-hydroxyhexadecanoyl-coenzyme A" EXACT [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" EXACT [ChEBI:]
synonym: "(S)-3-Hydroxyhexadecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40,51-52,54,56H,38H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEHLMTDDPWDRDR-SBKQXRHFDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05258 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15525
relationship: has_functional_parent CHEBI:37250

[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" EXACT [KEGG COMPOUND:]
synonym: "3-Oxopalmitoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Oxohexadecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40,51-52,54,56H,38H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQMPLXPCRJOSHL-QPDJTDNDDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05259 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15525
relationship: has_functional_parent CHEBI:37251
relationship: is_conjugate_acid_of CHEBI:57349
is_a: CHEBI:15489

[Term]
id: CHEBI:37248
name: 3-hydroxypalmitic acid
synonym: "3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxyhexadecanoic acid" EXACT [ChemIDplus:]
synonym: "beta-hydroxypalmitic acid" EXACT [ChemIDplus:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBWALJHXHCJYTE-GPQMBLKYCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1785129 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01050188 "LIPID MAPS instance"
xref: ChemIDplus:2398-34-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15756

[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" EXACT [ChEBI:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC[C@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBWALJHXHCJYTE-NLVCMJLLDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6478240 "Beilstein Registry Number"
is_a: CHEBI:37248
relationship: is_enantiomer_of CHEBI:38247

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBTWUESFQWFDMR-INIZCTEOBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2049352 "Beilstein Registry Number"
is_a: CHEBI:29479
relationship: is_enantiomer_of CHEBI:38245
relationship: has_functional_parent CHEBI:37250

[Term]
id: CHEBI:29479
name: methyl 3-hydroxypalmitate
synonym: "3-Hydroxy-palmitic acid methyl ester" EXACT [KEGG COMPOUND:]
synonym: "methyl 3-hydroxyhexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC(O)CC(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBTWUESFQWFDMR-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:51883-36-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11849 "KEGG COMPOUND"
xref: ChemIDplus:51883-36-4 "CAS Registry Number"
xref: Beilstein:1873750 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:37248

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBTWUESFQWFDMR-MRXNPFEDBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2049351 "Beilstein Registry Number"
is_a: CHEBI:29479
relationship: is_enantiomer_of CHEBI:38246
relationship: has_functional_parent CHEBI:38247

[Term]
id: CHEBI:38247
name: (R)-3-hydroxypalmitic acid
def: "A 3-hydroxypalmitic acid that has formula C16H32O3." []
synonym: "(R)-beta-hydroxypalmitic acid" EXACT [ChEBI:]
synonym: "(3R)-3-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC[C@@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBWALJHXHCJYTE-JSNFDHQQDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3606044 "Beilstein Registry Number"
is_a: CHEBI:37248
relationship: is_enantiomer_of CHEBI:37250

[Term]
id: CHEBI:37251
name: 3-oxopalmitic acid
def: "A 3-oxo monocarboxylic acid that has formula C16H30O3." []
synonym: "3-keto palmitic acid" EXACT [LIPID MAPS:]
synonym: "3-oxohexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASICPMTWQSESKX-GPQMBLKYCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1787844 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01060051 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:15756
is_a: CHEBI:47881

[Term]
id: CHEBI:34295
name: 2-methoxyhexadecanoic acid
synonym: "2-Methoxyhexadecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Methoxyhexadecanoate" EXACT [KEGG COMPOUND:]
synonym: "2-methoxy-hexadecanoic acid" EXACT [LIPID MAPS:]
synonym: "2-methoxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC(OC)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNBIUHDYZWCBSF-GPQMBLKYCR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01080009 "LIPID MAPS instance"
xref: Beilstein:1786815 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13947 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15756

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNBIUHDYZWCBSF-HIJIHLGBDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:8501819 "Beilstein Registry Number"
is_a: CHEBI:34295

[Term]
id: CHEBI:49175
name: 2-hydroxy-3-methylhexadecanoic acid
synonym: "2-hydroxy-3-methylpalmitic acid" EXACT [ChEBI:]
synonym: "2-hydroxy-3-methylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC(C)C(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNRNFABXNZGOFG-LILDFLRNCW" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15756

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40-41,52-53,55,57H,39H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOYKDOHWNYIPQD-JVAGNCNRDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49173
relationship: has_functional_parent CHEBI:49175
relationship: is_conjugate_acid_of CHEBI:58784

[Term]
id: CHEBI:55328
name: 16-hydroxypalmitic acid
def: "A C16 omega-hydroxy fatty acid" []
synonym: "Juniperic acid" EXACT [ChemIDplus:]
synonym: "omega-Hydroxypalmitic acid" EXACT [ChemIDplus:]
synonym: "16-hydroxyhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-hydroxy-hexadecanoic acid" EXACT [LIPID MAPS:]
synonym: "16-Hydroxyhexadecanoic acid" EXACT [ChemIDplus:]
synonym: "C16H32O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGAGPNKCDRTDHP-GPQMBLKYCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:506-13-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050051 "LIPID MAPS instance"
xref: Beilstein:1783998 "Beilstein Registry Number"
is_a: CHEBI:10615
relationship: has_functional_parent CHEBI:15756
relationship: is_conjugate_acid_of CHEBI:55329

[Term]
id: CHEBI:18164
name: (2S)-2-hydroxyphytanic acid
alt_id: CHEBI:21206
alt_id: CHEBI:13057
alt_id: CHEBI:6164
def: "A (2S)-2-hydroxy monocarboxylic acid that has formula C20H40O3." []
synonym: "(2S)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-hydroxyphytanic acid" EXACT [UniProt:]
synonym: "L-2-Hydroxyphytanate" EXACT [KEGG COMPOUND:]
synonym: "C20H40O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGKMKXBKVBXUGK-FPVZTLQNDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02982 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58398
is_a: CHEBI:17375
relationship: has_functional_parent CHEBI:15756

[Term]
id: CHEBI:32365
name: margaric acid
def: "A straight-chain saturated fatty acid that has formula C17H34O2." []
synonym: "n-heptadecoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "margaric acid" EXACT [ChemIDplus:]
synonym: "Margarinsaeure" EXACT [ChEBI:]
synonym: "n-heptadecanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "heptadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]15-COOH" EXACT [IUPAC:]
synonym: "margarinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "n-heptadecylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "heptadecoic acid" EXACT [ChEBI:]
synonym: "C17H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEMQGTRYUADPNZ-GPQMBLKYCS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:506-12-7 "CAS Registry Number"
xref: Gmelin:253195 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01010017 "LIPID MAPS instance"
xref: ChemIDplus:506-12-7 "CAS Registry Number"
xref: Beilstein:1781004 "Beilstein Registry Number"
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:166234
alt_id: CHEBI:25631
def: "A saturated straight-chain, 18-carbon carboxylic acid." []
synonym: "n-octadecanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]16-COOH" EXACT [IUPAC:]
synonym: "octadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octadecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "acide octadecanoique" EXACT [ChEBI:]
synonym: "Stearinsaeure" EXACT [ChemIDplus:]
synonym: "octadecoic acid" EXACT [ChEBI:]
synonym: "Oktadekansaeure" EXACT [ChEBI:]
synonym: "acide stearique" EXACT [ChEBI:]
synonym: "Stearic acid" EXACT [KEGG COMPOUND:]
synonym: "Octadecansaeure" EXACT [ChemIDplus:]
synonym: "C18:0" EXACT [ChemIDplus:]
synonym: "STEARIC ACID" EXACT [MSDchem:]
synonym: "C18H36O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIQXTHQIDYTFRH-LILDFLRNCC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB03193 "DrugBank"
xref: KEGG COMPOUND:57-11-4 "CAS Registry Number"
xref: CiteXplore:19468063 "PubMed citation"
xref: LIPID MAPS:LMFA01010018 "LIPID MAPS instance"
xref: ChemIDplus:57-11-4 "CAS Registry Number"
xref: Beilstein:608585 "Beilstein Registry Number"
xref: Gmelin:11738 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:57-11-4 "CAS Registry Number"
xref: MSDchem:STE "MSDchem"
xref: ChEBI:C01530 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:25629
is_a: CHEBI:15904
is_a: CHEBI:39418
relationship: has_parent_hydride CHEBI:32926

[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" EXACT [KEGG COMPOUND:]
synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC[C@@H](O)CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAZZVPKITDJCPV-JEBMTRRRDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6720081 "Beilstein Registry Number"
xref: KEGG COMPOUND:638-26-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03195 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28842
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:15683

[Term]
id: CHEBI:19660
name: 2-hydroxystearic acid
relationship: has_functional_parent CHEBI:28842

[Term]
id: CHEBI:15913
name: (R)-2-hydroxystearic acid
alt_id: CHEBI:312
alt_id: CHEBI:10975
alt_id: CHEBI:18653
def: "A 2-hydroxystearic acid that has formula C18H36O3." []
synonym: "(2R)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Hydroxystearate" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-hydroxystearic acid" EXACT [UniProt:]
synonym: "(R)-2-hydroxystearate" EXACT [ChEBI:]
synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIHBGTRZFAVZRV-JEBMTRRRDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:629-22-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03042 "KEGG COMPOUND"
is_a: CHEBI:19660


[Term]
id: CHEBI:18129
name: (S)-2-hydroxystearic acid
alt_id: CHEBI:18741
alt_id: CHEBI:383
alt_id: CHEBI:11037
def: "A 2-hydroxystearic acid that has formula C18H36O3." []
synonym: "(2S)-2-hydroxyoctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-hydroxystearate" EXACT [ChEBI:]
synonym: "(S)-2-Hydroxystearate" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-hydroxystearic acid" EXACT [UniProt:]
synonym: "C18H36O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIHBGTRZFAVZRV-QAOFEZSFDP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050286 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03045 "KEGG COMPOUND"
is_a: CHEBI:19660


[Term]
id: CHEBI:28724
name: 9,10-dihydroxystearic acid
alt_id: CHEBI:20815
alt_id: CHEBI:2329
relationship: has_functional_parent CHEBI:28842
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:20816

[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" EXACT [KEGG COMPOUND:]
synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUCAMRNDACLKGY-UYBDAZJACY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060119 "LIPID MAPS instance"
xref: Beilstein:1789750 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00869 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28842
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: "octadecanoic acid, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester" EXACT [ChemIDplus:]
synonym: "1,2-distearoylphosphatidylethanolamine" EXACT [ChemIDplus:]
synonym: "1,2-dioctadecanoyl-sn-glycero-3-phosphoethanolamine" EXACT [ChemIDplus:]
synonym: "3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoate" EXACT [IUPAC:]
synonym: "DSPE" EXACT [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" EXACT [ChemIDplus:]
synonym: "C41H82NO8P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-QZXCXCNPCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1811185 "Beilstein Registry Number"
xref: LIPID MAPS:LMGP02010025 "LIPID MAPS instance"
xref: Beilstein:1730642 "Beilstein Registry Number"
xref: ChemIDplus:4537-76-2 "CAS Registry Number"
is_a: CHEBI:16038
relationship: has_functional_parent CHEBI:28842

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-SZVBQBPMDT" EXACT InChIKey [ChEBI:]
relationship: is_enantiomer_of CHEBI:47767
relationship: is_tautomer_of CHEBI:39934
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-NUEPWIEVDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47764
relationship: is_enantiomer_of CHEBI:47766
relationship: is_conjugate_base_of CHEBI:44887

[Term]
id: CHEBI:49253
name: (9S,10S)-10-hydroxy-9-(phosphonooxy)octadecanoic acid
def: "A hydroxyalkyl phosphate that has formula C18H37O7P." []
synonym: "(9S,10S)-10-hydroxy-9-(phosphonooxy)stearic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UELBXEKQONEDKM-RFNSKTFYDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15989 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28842
is_a: CHEBI:36952
is_a: CHEBI:36949


[Term]
id: CHEBI:49254
name: (9S,10S)-9,10-dihydroxyoctadecanoic acid
def: "A hydroxy fatty acid that has formula C18H36O4." []
synonym: "(9S,10S)-9,10-dihydroxystearic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VACHUYIREGFMSP-QXLGUTMUDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728018 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15988 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28842
is_a: CHEBI:24654


[Term]
id: CHEBI:50576
name: 3-oxostearic acid
def: "A 3-oxo monocarboxylic acid that has formula C18H34O3." []
synonym: "3-ketostearic acid" EXACT [ChEBI:]
synonym: "3-oxooctadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-keto stearic acid" EXACT [LIPID MAPS:]
synonym: "C18H34O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQGGUZWHNVQJMF-UYBDAZJACT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060060 "LIPID MAPS instance"
xref: Beilstein:1791558 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28842
is_a: CHEBI:47881

[Term]
id: CHEBI:50571
name: 3-oxooctadecanoyl-CoA
def: "A 3-oxoacyl-CoA that has formula C39H68N7O18P3S." []
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" EXACT [KEGG COMPOUND:]
synonym: "3-oxostearoyl-CoA" EXACT [ChEBI:]
synonym: "3-Ketostearoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,53-54,56,58H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGOGWHDPDVAUNY-BRLGLWJZDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16216 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:50576
is_a: CHEBI:20161

[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" EXACT [ChemIDplus:]
synonym: "C18H36O3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCCCCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=POMQYTSPMKEQNB-UYBDAZJACW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17773-30-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050055 "LIPID MAPS instance"
xref: Beilstein:1791497 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28842
is_a: CHEBI:35969

[Term]
id: CHEBI:50579
name: (S)-3-hydroxystearic acid
synonym: "CCCCCCCCCCCCCCC[C@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=POMQYTSPMKEQNB-QAOFEZSFDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50578

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,53-54,56,58H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZMAIEGYXCOYSH-PCKOMNKKDV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:50579
is_a: CHEBI:50583

[Term]
id: CHEBI:50583
name: 3-hydroxyoctadecanoyl-CoA
def: "A 3-hydroxyacyl-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" EXACT [KEGG COMPOUND:]
synonym: "beta-Hydroxystearoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "beta-Hydroxystearyl-coa" EXACT [ChemIDplus:]
synonym: "3-Hydroxyoctadecanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,53-54,56,58H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZMAIEGYXCOYSH-AFWSSWSIDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:42578-91-6 "CAS Registry Number"
xref: KEGG COMPOUND:42578-91-6 "CAS Registry Number"
xref: KEGG COMPOUND:C16217 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:50578
is_a: CHEBI:20060

[Term]
id: CHEBI:27283
name: very long-chain fatty acid
def: "Aliphatic monocarboxylic acids with a chain length greater than C18." []
synonym: "a very long-chain fatty acid" EXACT [ChEBI:]
synonym: "very long-chain fatty acids" EXACT [ChEBI:]
xref: LIPID MAPS:LMFA01010025 "LIPID MAPS instance"
is_a: CHEBI:15904

[Term]
id: CHEBI:28822
name: arachidic acid
alt_id: CHEBI:2798
alt_id: CHEBI:24763
def: "A very long-chain fatty acid that has formula C20H40O2." []
synonym: "eicosoic acid" EXACT [ChEBI:]
synonym: "CH3-[CH2]18-COOH" EXACT [IUPAC:]
synonym: "n-eicosanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "icosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arachinsaeure" EXACT [ChEBI:]
synonym: "Arachidic acid" EXACT [KEGG COMPOUND:]
synonym: "Icosanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Eicosanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H40O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKOBVWXKNCXXDE-PKSOQXRJCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:506-30-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:506-30-9 "CAS Registry Number"
xref: Gmelin:854866 "Gmelin Registry Number"
xref: Beilstein:1788211 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06425 "KEGG COMPOUND"
xref: KEGG COMPOUND:506-30-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010020 "LIPID MAPS instance"
is_a: CHEBI:27283
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:32360

[Term]
id: CHEBI:52347
name: 3-hydroxyicosanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C20H40O3." []
synonym: "3-hydroxyicosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyeicosanoic acid" EXACT [ChEBI:]
synonym: "C20H40O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXKHCFPQYSMGCI-QWOVJGMICC" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMFA01050074 "LIPID MAPS instance"
xref: Beilstein:1794299 "Beilstein Registry Number"
is_a: CHEBI:35969
relationship: has_functional_parent CHEBI:28822

[Term]
id: CHEBI:52324
name: 3-hydroxyicosanoyl-CoA
def: "A 3-hydroxyacyl-CoA that has formula C41H74N7O18P3S." []
synonym: "3-hydroxyeicosanoyl-CoA" EXACT [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" EXACT [ChEBI:]
synonym: "3-hydroxy-C20-CoA" EXACT [ChEBI:]
synonym: "3-hydroxyeicosanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-44,55-56,58,60H,42H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNSVYMFEJLUJST-FAWMUYLLDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:20060
relationship: has_functional_parent CHEBI:52347

[Term]
id: CHEBI:52350
name: 3-oxoicosanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C20H38O3." []
synonym: "3-oxoicosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxoeicosanoic acid" EXACT [ChEBI:]
synonym: "C20H38O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZPZMTFDSVTILM-QWOVJGMICU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1796542 "Beilstein Registry Number"
xref: ChEBI:LMFA01060134 "LIPID MAPS instance"
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:28822

[Term]
id: CHEBI:52327
name: 3-oxoicosanoyl-CoA
def: "A 3-oxoacyl-CoA that has formula C41H72N7O18P3S." []
synonym: "3-oxoicosanoyl-coenzyme A" EXACT [ChEBI:]
synonym: "3-ketoeicosanoyl-CoA" EXACT [ChEBI:]
synonym: "3-oxoeicosanoyl-coenzyme A" EXACT [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" EXACT [ChEBI:]
synonym: "3-oxoeicosanoyl-CoA" EXACT [ChEBI:]
synonym: "3-keto-C20-CoA" EXACT [ChEBI:]
synonym: "3-ketoicosanoyl-CoA" EXACT [ChEBI:]
synonym: "3-ketoeicosanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-44,55-56,58,60H,42H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYBVHNZJDVUVLJ-AUXRXQTPDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15489
relationship: has_functional_parent CHEBI:52350

[Term]
id: CHEBI:28941
name: behenic acid
alt_id: CHEBI:3003
alt_id: CHEBI:25463
def: "A very long-chain fatty acid that has formula C22H44O2." []
synonym: "Dokosansaeure" EXACT [ChEBI:]
synonym: "docosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-docosanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Docosansaeure" EXACT [ChEBI:]
synonym: "Behensaeure" EXACT [ChEBI:]
synonym: "docosoic acid" EXACT [ChEBI:]
synonym: "CH3-[CH2]20-COOH" EXACT [IUPAC:]
synonym: "Docosanoate" RELATED [KEGG COMPOUND:]
synonym: "Docosanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Behenic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H44O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKMSUNONTOPOIO-MPIMZMORCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:232293 "Gmelin Registry Number"
xref: Beilstein:1792887 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:112-85-6 "CAS Registry Number"
xref: KEGG COMPOUND:112-85-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08281 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01010022 "LIPID MAPS instance"
xref: ChemIDplus:112-85-6 "CAS Registry Number"
is_a: CHEBI:27283
relationship: is_conjugate_acid_of CHEBI:23858
is_a: CHEBI:39418

[Term]
id: CHEBI:17314
name: 13-hydroxydocosanoic acid
alt_id: CHEBI:19147
alt_id: CHEBI:750
def: "A hydroxy fatty acid that has formula C22H44O3." []
synonym: "13-hydroxydocosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-Hydroxydocosanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYCZEMFWXYCUSJ-LQFNOIFHCD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050210 "LIPID MAPS instance"
xref: ChemIDplus:13980-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03049 "KEGG COMPOUND"
is_a: CHEBI:24654
relationship: is_conjugate_acid_of CHEBI:11320
relationship: has_functional_parent CHEBI:28941

[Term]
id: CHEBI:36486
name: 13-(beta-D-glucosyloxy)docosanoic acid
alt_id: CHEBI:752
alt_id: CHEBI:17887
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVSYTBQOJXSHFZ-CMKVIXCVDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04103 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28941
relationship: is_conjugate_acid_of CHEBI:36487

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNPWTPYWWUOMDS-LQFNOIFHCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1797971 "Beilstein Registry Number"
xref: ChEBI:LMFA01050078 "LIPID MAPS instance"
is_a: CHEBI:35969
relationship: has_functional_parent CHEBI:28941

[Term]
id: CHEBI:52325
name: 3-hydroxydocosanoyl-CoA
def: "A 3-hydroxyacyl-CoA that has formula C43H78N7O18P3S." []
synonym: "3-hydroxy-C22-CoA" EXACT [ChEBI:]
synonym: "3-hydroxydocosanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45-46,57-58,60,62H,44H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNJQSRVXTRJVAZ-MJBVMLOUDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:20060
relationship: has_functional_parent CHEBI:52348

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLJSCOCOXZOMDN-LQFNOIFHCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1799737 "Beilstein Registry Number"
xref: ChEBI:LMFA01060142 "LIPID MAPS instance"
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:28941

[Term]
id: CHEBI:52328
name: 3-oxodocosanoyl-CoA
def: "A 3-oxoacyl-CoA that has formula C43H76N7O18P3S." []
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-ketodocosanoyl-coenzyme A" EXACT [ChEBI:]
synonym: "3-keto-C22-CoA" EXACT [ChEBI:]
synonym: "3-oxodocosanoyl-coenzyme A" EXACT [ChEBI:]
synonym: "3-ketodocosanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45-46,57-58,60,62H,44H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKCOGGUHKPTOQJ-ZOQLMDEYDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15489
relationship: has_functional_parent CHEBI:52351

[Term]
id: CHEBI:28866
name: lignoceric acid
alt_id: CHEBI:25467
alt_id: CHEBI:6458
def: "A very long-chain fatty acid that has formula C24H48O2." []
synonym: "tetracosoic acid" EXACT [ChEBI:]
synonym: "n-tetracosanoic acid" EXACT [ChEBI:]
synonym: "CH3-[CH2]22-COOH" EXACT [IUPAC:]
synonym: "Lignozerinsaeure" EXACT [ChEBI:]
synonym: "tetracosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetracosanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Lignoceric acid" EXACT [KEGG COMPOUND:]
synonym: "C24H48O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZZGJDVWLFXDLK-LNNLXFCOCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:107095 "Gmelin Registry Number"
xref: Beilstein:1728237 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:557-59-5 "CAS Registry Number"
xref: ChemIDplus:557-59-5 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010024 "LIPID MAPS instance"
xref: KEGG COMPOUND:557-59-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08320 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVDLWGAAEYKXSB-HXTKINSTCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35969
relationship: has_functional_parent CHEBI:28866

[Term]
id: CHEBI:52326
name: 3-hydroxytetracosanoyl-CoA
def: "A 3-hydroxyacyl-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" EXACT [ChEBI:]
synonym: "3-hydroxytetracosanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47-48,59-60,62,64H,46H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIBKBVRVOFIKLN-AQJOVHGDDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:20060
relationship: has_functional_parent CHEBI:52349

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTCWTQLFMAJHBA-HXTKINSTCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1801531 "Beilstein Registry Number"
xref: ChEBI:LMFA01060147 "LIPID MAPS instance"
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:28866

[Term]
id: CHEBI:52329
name: 3-oxotetracosanoyl-CoA
def: "A 3-oxoacyl-CoA that has formula C45H80N7O18P3S." []
synonym: "3-ketotetracosanoyl-coenzyme A" EXACT [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-keto-C24-CoA" EXACT [ChEBI:]
synonym: "3-oxotetracosanoyl-coenzyme A" EXACT [ChEBI:]
synonym: "3-ketotetracosanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47-48,59-60,62,64H,46H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJSJTIWFKNSCHC-JBTFAGJBDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15489
relationship: has_functional_parent CHEBI:52352

[Term]
id: CHEBI:52646
name: leptomycin B
alt_id: CHEBI:616745
def: "An unsaturated branched-chain oxygenated fatty acid having a 3,6-dihydropyran-6-one-2-yl group at its tail end. An antifungal metabolite of Streptomyces spp., which binds directly to CRM1/exportin-1, thus inhibiting the nuclear export of proteins." []
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: "Elactocin" EXACT [ChemIDplus:]
synonym: "Antibiotic CI 940" EXACT [ChemIDplus:]
synonym: "Antibiotic CL 1957A" EXACT [ChemIDplus:]
synonym: "Mantuamycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YACHGFWEQXFSBS-QFTWTHRODO" EXACT InChIKey [ChEBI:]
xref: Beilstein:7958583 "Beilstein Registry Number"
xref: Beilstein:8299374 "Beilstein Registry Number"
xref: ChemIDplus:87081-35-4 "CAS Registry Number"
relationship: has_role CHEBI:24127
relationship: has_functional_parent CHEBI:28866
is_a: CHEBI:52651

[Term]
id: CHEBI:52651
name: leptomycin
def: "An unsaturated branched-chain oxygenated fatty acid having a delta-lactone ring at its tail end." []
synonym: "leptomycins" EXACT [ChEBI:]
is_a: CHEBI:35871
relationship: has_functional_parent CHEBI:28866
is_a: CHEBI:25000

[Term]
id: CHEBI:52650
name: leptomycin A
def: "An unsaturated oxygenated fatty acid having a 3,6-dihydropyran-6-one-2-yl group at its tail end. An antifungal metabolite of Streptomyces spp., which binds directly to CRM1/exportin-1, thus inhibiting the nuclear export of proteins." []
synonym: "Jildamycin" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QECBVZBMGUAZDL-QCUZTQDFDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87081-36-5 "CAS Registry Number"
is_a: CHEBI:52651
relationship: has_role CHEBI:24127
relationship: has_functional_parent CHEBI:28866

[Term]
id: CHEBI:31009
name: cerotic acid
alt_id: CHEBI:603461
def: "A very long-chain fatty acid that has formula C26H52O2." []
synonym: "ceratinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "n-hexacosanoic acid" EXACT [ChEBI:]
synonym: "cerinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "hexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerotic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]24-COOH" EXACT [IUPAC:]
synonym: "hexacosoic acid" EXACT [ChEBI:]
synonym: "C26H52O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMHIUKTWLZUKEX-LELJVTLKCJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:506-46-7 "CAS Registry Number"
xref: Beilstein:1799681 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01010026 "LIPID MAPS instance"
xref: ChemIDplus:506-46-7 "CAS Registry Number"
xref: Gmelin:374172 "Gmelin Registry Number"
is_a: CHEBI:27283
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:31013

[Term]
id: CHEBI:52421
name: 3-oxohexacosanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C26H50O3." []
synonym: "3-oxohexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxocerotic acid" EXACT [ChEBI:]
synonym: "C26H50O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJQXMTFEXFYZCU-LBOYIXSDCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:31009

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49-50,61-62,64,66H,48H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOMUIFOBQMYJPJ-ANCIWFJVDW" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
is_a: CHEBI:15489
relationship: has_functional_parent CHEBI:52421

[Term]
id: CHEBI:52422
name: 3-hydroxyhexacosanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C26H52O3." []
synonym: "3-hydroxycerotic acid" EXACT [ChEBI:]
synonym: "3-hydroxyhexacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H52O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEVRYJMBCDYSHN-LBOYIXSDCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3971502 "Beilstein Registry Number"
is_a: CHEBI:35969
relationship: has_functional_parent CHEBI:31009

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEVRYJMBCDYSHN-IQCIWLIXDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52422

[Term]
id: CHEBI:52976
name: (S)-3-hydroxyhexacosanoyl-CoA
alt_id: CHEBI:52369
alt_id: CHEBI:52956
def: "An acyl-CoA compound having a (S)-3-hydroxyhexacosanoyl group attached to the sulfur atom." []
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" EXACT [ChEBI:]
synonym: "C47H86N7O18P3S" RELATED FORMULA [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49-50,61-62,64,66H,48H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBMJOTOUUWGTIA-GUQWQTMSDX" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:52423

[Term]
id: CHEBI:31001
name: montanic acid
def: "A very long-chain fatty acid that has formula C28H56O2." []
synonym: "octacosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]26-COOH" EXACT [IUPAC:]
synonym: "n-octacosanoic acid" EXACT [ChEBI:]
synonym: "octacosoic acid" EXACT [ChEBI:]
synonym: "C28H56O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTOPWMOLSKOLTQ-PKRZOPRNCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1801616 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01010028 "LIPID MAPS instance"
xref: ChemIDplus:506-48-9 "CAS Registry Number"
is_a: CHEBI:27283
relationship: is_conjugate_acid_of CHEBI:31002

[Term]
id: CHEBI:31003
name: melissic acid
def: "A very long-chain fatty acid that has formula C30H60O2." []
synonym: "n-triacontanoic acid" EXACT [ChemIDplus:]
synonym: "CH3-[CH2]28-COOH" EXACT [IUPAC:]
synonym: "1-triacontanoic acid" EXACT [ChemIDplus:]
synonym: "triacontanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "triacontoic acid" EXACT [ChEBI:]
synonym: "melissic acid" EXACT [ChemIDplus:]
synonym: "C30H60O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHOCUJPBKOZGJD-VJSLDGLSCY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01010030 "LIPID MAPS instance"
xref: ChemIDplus:506-50-3 "CAS Registry Number"
xref: Beilstein:1803689 "Beilstein Registry Number"
xref: Gmelin:1622816 "Gmelin Registry Number"
is_a: CHEBI:27283
relationship: is_conjugate_acid_of CHEBI:31004

[Term]
id: CHEBI:36005
name: docosahexaenoic acid
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: all-cis-docosa-4,7,10,13,16,19-hexaenoic acid
alt_id: CHEBI:43162
alt_id: CHEBI:402932
alt_id: CHEBI:4673
alt_id: CHEBI:23857
def: "A docosahexaenoic acid that has formula C22H32O2." []
synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Doconexent" EXACT [ChemIDplus:]
synonym: "DOCOSA-4,7,10,13,16,19-HEXAENOIC ACID" EXACT [MSDchem:]
synonym: "(4Z,7Z,10Z,13Z,16Z,19Z)-Docosahexaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "4,7,10,13,16,19-Docosahexaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Docosahexaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "4,7,10,13,16,19-docosahexaenoic acid" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBMBGCFOFBJSGT-YALXRAKKDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6217-54-5 "CAS Registry Number"
xref: Beilstein:1715505 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030185 "LIPID MAPS instance"
xref: MSDchem:HXA "MSDchem"
xref: KEGG COMPOUND:C06429 "KEGG COMPOUND"
is_a: CHEBI:36005
is_a: CHEBI:25681

[Term]
id: CHEBI:36006
name: icosapentaenoic acid
synonym: "icosapentaenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H30O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:27283

[Term]
id: CHEBI:28364
name: all-cis-icosa-5,8,11,14,17-pentaenoic acid
alt_id: CHEBI:4764
alt_id: CHEBI:546432
alt_id: CHEBI:602478
alt_id: CHEBI:603651
alt_id: CHEBI:42328
alt_id: CHEBI:607672
alt_id: CHEBI:23901
alt_id: CHEBI:595883
def: "An icosapentaenoic acid that has formula C20H30O2." []
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" EXACT [ChemIDplus:]
synonym: "Timnodonic acid" EXACT [DrugBank:]
synonym: "icosapent" EXACT INN [ChemIDplus:]
synonym: "cis-5,8,11,14,17-eicosapentaenoic acid" EXACT [ChemIDplus:]
synonym: "EPA" EXACT [DrugBank:]
synonym: "icosapento" EXACT INN [ChemIDplus:]
synonym: "5,8,11,14,17-EICOSAPENTAENOIC ACID" EXACT [MSDchem:]
synonym: "(all-Z)-5,8,11,14,17-eicosapentaenoic acid" EXACT [ChemIDplus:]
synonym: "cis-Delta(5,8,11,14,17)-eicosapentaenoic acid" EXACT [ChEBI:]
synonym: "icosapentum" EXACT INN [ChemIDplus:]
synonym: "Eicosapentaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoate" EXACT [KEGG COMPOUND:]
synonym: "5,8,11,14,17-Icosapentaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-Eicosapentaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z,17Z)-Icosapentaenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAZBEHYOTPTENJ-IQFRBLEYDZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030759 "LIPID MAPS instance"
xref: ChemIDplus:10417-94-4 "CAS Registry Number"
xref: Beilstein:1714433 "Beilstein Registry Number"
xref: DrugBank:DB00159 "DrugBank"
xref: KEGG COMPOUND:C06428 "KEGG COMPOUND"
xref: KEGG COMPOUND:10417-94-4 "CAS Registry Number"
xref: MSDchem:EPA "MSDchem"
is_a: CHEBI:36006
relationship: is_conjugate_acid_of CHEBI:58562
is_a: CHEBI:25681

[Term]
id: CHEBI:23902
name: icosenoic acid
synonym: "icosenoic acids" EXACT [ChEBI:]
synonym: "eicosenoic acids" EXACT [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 icosenoic acid that has formula C20H38O2." []
synonym: "(Z)-eicos-9-enoic acid" EXACT [ChEBI:]
synonym: "(9Z)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Delta(9)-eicosenoic acid" EXACT [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-LIKACXGODF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727308 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030084 "LIPID MAPS instance"
is_a: CHEBI:23902
relationship: is_conjugate_acid_of CHEBI:32420

[Term]
id: CHEBI:32422
name: gadelaidic acid
def: "An icosenoic acid that has formula C20H38O2." []
synonym: "(9E)-icos-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-eicos-9-enoic acid" EXACT [ChEBI:]
synonym: "trans-Delta(9)-eicosenoic acid" EXACT [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQJBNNIYVWPHFW-VEVBIGFZDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727309 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030700 "LIPID MAPS instance"
is_a: CHEBI:23902
relationship: is_conjugate_acid_of CHEBI:32423

[Term]
id: CHEBI:32425
name: gondoic acid
def: "An icosenoic acid that has formula C20H38O2." []
synonym: "cis-Delta(11)-eicosenoic acid" EXACT [ChEBI:]
synonym: "(11Z)-icos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-eicos-11-enoic acid" EXACT [ChEBI:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITHHVVYSMSWAG-FATWVBSADE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030085 "LIPID MAPS instance"
xref: Beilstein:1727313 "Beilstein Registry Number"
is_a: CHEBI:23902
relationship: is_conjugate_acid_of CHEBI:32426

[Term]
id: CHEBI:36031
name: docosenoic acid
synonym: "docosenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H42O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:27283

[Term]
id: CHEBI:28792
name: erucic acid
alt_id: CHEBI:4836
alt_id: CHEBI:23275
def: "A docosenoic acid that has formula C22H42O2." []
synonym: "(Z)-docos-13-enoic acid" EXACT [ChemIDplus:]
synonym: "(Z)-13-docosenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Erucasaeure" EXACT [ChEBI:]
synonym: "(13Z)-docos-13-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "13-cis-docosenoic acid" EXACT [ChemIDplus:]
synonym: "(13Z)-13-docosenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-Delta(13)-docosenoic acid" EXACT [ChEBI:]
synonym: "(13Z)-Docosenoic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-13-Docosenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Erucic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H42O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPUOLQHDNGRHBS-QXGAHKPADI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-86-7 "CAS Registry Number"
xref: Beilstein:1728049 "Beilstein Registry Number"
xref: Gmelin:177365 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:112-86-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030089 "LIPID MAPS instance"
xref: KEGG COMPOUND:112-86-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08316 "KEGG COMPOUND"
is_a: CHEBI:36031
relationship: is_conjugate_acid_of CHEBI:32393

[Term]
id: CHEBI:32428
name: cetoleic acid
def: "A docosenoic acid that has formula C22H42O2." []
synonym: "cis-Delta(11)-docosenoic acid" EXACT [ChEBI:]
synonym: "cis-11-docosenoic acid" EXACT [ChEBI:]
synonym: "(Z)-docos-11-enoic acid" EXACT [ChEBI:]
synonym: "(11Z)-docos-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-11-docosenoic acid" EXACT [ChemIDplus:]
synonym: "C22H42O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJDZDTDNIULJBE-JMMOHXMQDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1002-96-6 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030088 "LIPID MAPS instance"
xref: Beilstein:1728046 "Beilstein Registry Number"
is_a: CHEBI:36031
relationship: is_conjugate_acid_of CHEBI:32429

[Term]
id: CHEBI:36032
name: tetracosenoic acid
synonym: "tetracosenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H46O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:27283

[Term]
id: CHEBI:44247
name: nervonic acid
alt_id: CHEBI:44244
alt_id: CHEBI:7526
def: "A tetracosenoic acid that has formula C24H46O2." []
synonym: "Nervonic acid" EXACT [KEGG COMPOUND:]
synonym: "selacholeic acid" EXACT [ChEBI:]
synonym: "(15Z)-Tetracosenoic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-15-tetracosenoic acid" EXACT [CBN:]
synonym: "(15Z)-tetracos-15-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-15-Tetracosenoic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-Delta(15)-tetracosenoic acid" EXACT [ChEBI:]
synonym: "C24H46O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWHCXVQVJPWHRF-ZGAWYSOHDZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030092 "LIPID MAPS instance"
xref: KEGG COMPOUND:506-37-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08323 "KEGG COMPOUND"
xref: Beilstein:1728551 "Beilstein Registry Number"
xref: ChemIDplus:506-37-6 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:32392
is_a: CHEBI:36032

[Term]
id: CHEBI:36033
name: icosatetraenoic acid
synonym: "icosatetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:27283
is_a: CHEBI:26208
is_a: CHEBI:23899

[Term]
id: CHEBI:36035
name: icosa-5,8,11,13-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "eicosa-5,8,11,13-tetraenoic acid" EXACT [ChEBI:]
synonym: "icosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CC([H])=CCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJAXPCZCTKDWBJ-PKSOQXRJCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15558
name: 15(S)-HETE
alt_id: CHEBI:10824
alt_id: CHEBI:18507
alt_id: CHEBI:147
def: "A HETE that has formula C20H32O3." []
synonym: "15S-HETE" EXACT [LIPID MAPS:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15(S)-HETE" EXACT [UniProt:]
synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-icosatetraenoate" EXACT [ChEBI:]
synonym: "(15S)-15-hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" EXACT [ChEBI:]
synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroxyicosa-5,8,11,13-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "15(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-icosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "(15S)-15-Hydroxy-5,8,11-cis-13-trans-eicosatetraenoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSFATNQSLKRBCI-CJQYHZJYDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2470466 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03060001 "LIPID MAPS instance"
xref: KEGG COMPOUND:54845-95-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04742 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36035
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: is_conjugate_acid_of CHEBI:57409

[Term]
id: CHEBI:15559
name: 15-oxo-ETE
alt_id: CHEBI:242147
alt_id: CHEBI:19155
alt_id: CHEBI:11326
alt_id: CHEBI:761
def: "An oxo monocarboxylic acid that has formula C20H30O3." []
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: "15-Kete" EXACT [ChemIDplus:]
synonym: "15-oxo-ETE" EXACT [UniProt:]
synonym: "(5Z,8Z,11Z,13E)-15-Oxoicosa-5,8,11,13-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "15-Oxo-5,8,11-cis-13-trans-eicosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "15-OxoETE" EXACT [KEGG COMPOUND:]
synonym: "15-Oxo-5,8,11-cis-13-trans-icosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(=O)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGJTUEISKATQSM-DCLUQWRYDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81416-72-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA03060051 "LIPID MAPS instance"
xref: KEGG COMPOUND:81416-72-0 "CAS Registry Number"
xref: KEGG COMPOUND:C04577 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36035
is_a: CHEBI:35871
relationship: is_conjugate_acid_of CHEBI:57410

[Term]
id: CHEBI:15628
name: 15(S)-HPETE
alt_id: CHEBI:18595
alt_id: CHEBI:10920
alt_id: CHEBI:36041
alt_id: CHEBI:758
alt_id: CHEBI:19152
alt_id: CHEBI:18594
def: "A HPETE that has formula C20H32O4." []
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15S-HpETE" EXACT [LIPID MAPS:]
synonym: "(5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoic acid" RELATED [UniProt:]
synonym: "15-Hydroperoxyeicosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "15-Hydroperoxyeicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "15-Hydroperoxyicosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,13E)-(15S)-15-Hydroperoxyicosa-5,8,11,13-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "15(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "15-Hydroperoxyicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H](OO)\\C=C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFWYTORDSFIVKP-NVIWDZNNDQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060014 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05966 "KEGG COMPOUND"
is_a: CHEBI:24644

relationship: has_functional_parent CHEBI:36035

[Term]
id: CHEBI:36038
name: icosa-7,9,11,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "icosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosa-7,9,11,14-tetraenoic acid" EXACT [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC=C([H])C=C([H])C=C([H])CCCCCC(O)=O)=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDCGSBZGVNFCSW-PKSOQXRJCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15650
name: leukotriene E4
alt_id: CHEBI:555238
alt_id: CHEBI:18612
alt_id: CHEBI:10936
alt_id: CHEBI:25027
alt_id: CHEBI:261
alt_id: CHEBI:6424
def: "A leukotriene that has formula C23H37NO5S." []
synonym: "5S-hydroxy,6R-(S-cysteinyl),7E,9E,11Z,14Z-eicosatetraenoic acid" EXACT [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" EXACT [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: "leukotriene E4" EXACT [UniProt:]
synonym: "(7E,9E,11Z,14Z)-(5S,6R)-6-(Cystein-S-yl)-5-hydroxyeicosa-7,9,11,14-tetraenoate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "LTE4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTZRAYGBFWZKMX-JSLVIXAQDR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03020002 "LIPID MAPS instance"
xref: ChemIDplus:75715-89-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05952 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36038
is_a: CHEBI:35868
is_a: CHEBI:25029


[Term]
id: CHEBI:16978
name: leukotriene C4
alt_id: CHEBI:555236
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)" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "LTC4" EXACT [LIPID MAPS:]
synonym: "LTC (sub 4)" EXACT [ChemIDplus:]
synonym: "5S-hydroxy,6R-(S-glutathionyl),7E,9E,11Z,14Z-eicosatetraenoic acid" EXACT [LIPID MAPS:]
synonym: "LTC4" EXACT [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: "leukotriene C4" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,36,38,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWNVDXQDILPJIG-PIQZTKNLDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03020003 "LIPID MAPS instance"
xref: ChemIDplus:72025-60-6 "CAS Registry Number"
xref: KEGG COMPOUND:72025-60-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02166 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36038

is_a: CHEBI:25029

[Term]
id: CHEBI:28666
name: leukotriene D4
alt_id: CHEBI:25026
alt_id: CHEBI:6423
alt_id: CHEBI:154759
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" EXACT [ChemIDplus:]
synonym: "5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11E,14Z-eicosatetraenoic acid" EXACT [LIPID MAPS:]
synonym: "Leukotriene D4" EXACT [KEGG COMPOUND:]
synonym: "LTD4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEESKJGWJFYOOK-MBFKQSLNDJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03020006 "LIPID MAPS instance"
xref: ChemIDplus:73836-78-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36038
is_a: CHEBI:25029

[Term]
id: CHEBI:27491
name: leukotriene F4
alt_id: CHEBI:6425
alt_id: CHEBI:25028
def: "A leukotriene that has formula C28H44N2O8S." []
synonym: "5(S)-Hydroxy-6(R)-S-gamma-glutamylcysteine-7,9-trans-11,14-cis-eicosatetraenoic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "Leukotriene F4" EXACT [KEGG COMPOUND:]
synonym: "LTF4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30,33,35,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYSODLWHFWCFLV-BKBZZKLXDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83851-42-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA03020009 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06462 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36038
is_a: CHEBI:25029

[Term]
id: CHEBI:15651
name: leukotriene A4
alt_id: CHEBI:10937
alt_id: CHEBI:14503
alt_id: CHEBI:6420
alt_id: CHEBI:25023
def: "A leukotriene that has formula C20H30O3." []
synonym: "5S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid" EXACT [LIPID MAPS:]
synonym: "Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-" EXACT [ChemIDplus:]
synonym: "(5S,6S,7E,9E,11Z,14Z)-5,6-epoxyicosa-7,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Leukotriene A4" EXACT [KEGG COMPOUND:]
synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "LTA4" EXACT [KEGG COMPOUND:]
synonym: "(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFPQIRYSPUYQHK-WXRMEPPKDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:72059-45-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA03020023 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00909 "KEGG COMPOUND"
xref: KEGG COMPOUND:72059-45-1 "CAS Registry Number"
is_a: CHEBI:25029
relationship: has_functional_parent CHEBI:36038
is_a: CHEBI:23931


[Term]
id: CHEBI:28367
name: 4,5-leukotriene A4
alt_id: CHEBI:1748
alt_id: CHEBI:20275
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANXVUHHMAOYZPG-OAIBULMYDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02645 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15651

[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: "5S,6S-dihydroxy-7E,9E,11Z,14Z-eicosatetraenoic acid" EXACT [LIPID MAPS:]
synonym: "5S,6S-DiHETE" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVZBUUTTYHTDRR-YFKDZSKODF" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060018 "LIPID MAPS instance"
xref: Beilstein:528507 "Beilstein Registry Number"
is_a: CHEBI:35972
relationship: has_functional_parent CHEBI:36038
is_a: CHEBI:25029

[Term]
id: CHEBI:36039
name: icosa-5,8,10,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "icosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosa-5,8,10,14-tetraenoic acid" EXACT [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])CC=C([H])CCCC(O)=O)=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRVOHYJWSYEIDY-PKSOQXRJCN" EXACT 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" EXACT [ChEBI:]
synonym: "12-hydroxy-5,8,10,14-icosatetraenoic acid" EXACT [ChEBI:]
synonym: "C20H32O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CC([H])=CC(O)CC([H])=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNHVWPKMFKADKW-QWOVJGMICY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36039
is_a: CHEBI:35868

[Term]
id: CHEBI:34144
name: 12(R)-HETE
def: "A 12-HETE that has formula C20H32O3." []
synonym: "12R-HETE" EXACT [LIPID MAPS:]
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" EXACT [KEGG COMPOUND:]
synonym: "12(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNHVWPKMFKADKW-LBSPMZPHDP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060008 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14822 "KEGG COMPOUND"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: is_enantiomer_of CHEBI:34146
is_a: CHEBI:19138

[Term]
id: CHEBI:34146
name: 12(S)-HETE
def: "A 12-HETE that has formula C20H32O3." []
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyeicosa-5,8,10,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "12(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "12S-HETE" EXACT [LIPID MAPS:]
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C[C@H](O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNHVWPKMFKADKW-HVKREWNNDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:54397-83-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA03060007 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14777 "KEGG COMPOUND"
xref: Beilstein:2656104 "Beilstein Registry Number"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: is_enantiomer_of CHEBI:34144
is_a: CHEBI:19138

[Term]
id: CHEBI:15626
name: 12(S)-HPETE
alt_id: CHEBI:19137
alt_id: CHEBI:10907
alt_id: CHEBI:250
alt_id: CHEBI:18593
alt_id: CHEBI:740
def: "A HPETE that has formula C20H32O4." []
synonym: "Arachidonic acid omega-9 hydroperoxide" EXACT [ChemIDplus:]
synonym: "12-Hpete" EXACT [ChemIDplus:]
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-Oohete" EXACT [ChemIDplus:]
synonym: "12-HpETE" EXACT [LIPID MAPS:]
synonym: "omega-9 Hpaa" EXACT [ChemIDplus:]
synonym: "omega-9-Hydroperoxyarachidonic acid" EXACT [ChemIDplus:]
synonym: "(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid" RELATED [UniProt:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "12(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroperoxyeicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroperoxyicosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroperoxyeicosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroperoxyicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12S)-12-Hydroperoxyicosa-5,8,10,14-tetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIOZYRSDNLNNNJ-CMWGCWKLDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060013 "LIPID MAPS instance"
xref: LIPID MAPS:LMFA03060042 "LIPID MAPS instance"
xref: ChemIDplus:67675-13-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05965 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36039
relationship: is_enantiomer_of CHEBI:34145

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" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,10E,14Z)-(12R)-12-Hydroperoxyeicosa-5,8,10,14-tetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIOZYRSDNLNNNJ-KRUAZLFIDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14812 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03060070 "LIPID MAPS instance"
is_a: CHEBI:24644
relationship: is_enantiomer_of CHEBI:15626
relationship: has_functional_parent CHEBI:36039

[Term]
id: CHEBI:34151
name: 12-oxo-ETE
def: "An oxo monocarboxylic acid that has formula C20H30O3." []
synonym: "12-OxoETE" EXACT [KEGG COMPOUND:]
synonym: "12-oxo-ETE" EXACT [LIPID MAPS:]
synonym: "(5Z,8Z,10E,14Z)-12-Oxoicosa-5,8,10,14-tetraenoic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "12-KETE" EXACT [KEGG COMPOUND:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/CC(=O)\\C=C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GURBRQGDZZKITB-KOULBNNKDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:108437-64-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14807 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03060019 "LIPID MAPS instance"
is_a: CHEBI:35871
relationship: has_functional_parent CHEBI:36039

[Term]
id: CHEBI:36040
name: icosa-6,8,11,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "eicosa-6,8,11,14-tetraenoic acid" EXACT [ChEBI:]
synonym: "icosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC=C([H])CC=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWPVTYBWOACIHU-PKSOQXRJCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:28209
name: 5(S)-HETE
alt_id: CHEBI:20581
alt_id: CHEBI:2068
alt_id: CHEBI:374972
def: "A HETE that has formula C20H32O3." []
synonym: "6,8,11,14-Eicosatetraenoic acid, 5-hydroxy-, (S-(E,Z,Z,Z))-" EXACT [ChemIDplus:]
synonym: "5-HETE" EXACT [ChemIDplus:]
synonym: "5S-HETE" EXACT [LIPID MAPS:]
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" EXACT [KEGG COMPOUND:]
synonym: "5-HETE" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxyeicosatetraenoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGIJOOYOSFUGPC-DGJPXKOGDZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060002 "LIPID MAPS instance"
xref: ChemIDplus:70608-72-9 "CAS Registry Number"
xref: Beilstein:4691533 "Beilstein Registry Number"
xref: KEGG COMPOUND:70608-72-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04805 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36040
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: is_tautomer_of CHEBI:52449

[Term]
id: CHEBI:15632
name: 5(S)-HPETE
alt_id: CHEBI:2061
alt_id: CHEBI:20573
alt_id: CHEBI:18601
alt_id: CHEBI:10924
def: "A HPETE that has formula C20H32O4." []
synonym: "5S-HpETE" EXACT [LIPID MAPS:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(6E,8Z,11Z,14Z)-(5S)-5-Hydroperoxyeicosa-6,8,11,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "5(S)-HPETE" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroperoxy-6-trans-8,11,14-cis-eicosatetraenoate" EXACT [KEGG COMPOUND:]
synonym: "(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid" RELATED [UniProt:]
synonym: "C20H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/[C@H](CCCC(O)=O)OO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNUUNUQHXIOFDA-KSIXYCBADT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060012 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05356 "KEGG COMPOUND"
is_a: CHEBI:24644
relationship: has_functional_parent CHEBI:36040

[Term]
id: CHEBI:52449
name: 5-oxo-ETE
alt_id: CHEBI:34460
alt_id: CHEBI:120616
alt_id: CHEBI:52287
def: "5-oxo-ETE is a potent stimulator of chemotaxis for eosinophils and neutrophils that mediate its action via a putative G protein coupled receptor (GPCR). The receptor is highly expressed on eosinophils and neutrophils, suggesting a key role in the inflammatory response." []
synonym: "5-OxoETE" EXACT [KEGG COMPOUND:]
synonym: "5-Oxoicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "5-Oxoeicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(6E,8Z,11Z,14Z)-5-Oxoicosa-6,8,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6E,8Z,11Z,14Z)-5-oxononadeca-6,8,11,14-tetraenoic acid" EXACT [IUPAC:]
synonym: "C20H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C=C/C(=O)CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEASLHGILYBXFO-FCLLLGKWDY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060011 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14732 "KEGG COMPOUND"
is_a: CHEBI:25754
relationship: has_functional_parent CHEBI:36040
relationship: is_tautomer_of CHEBI:28209
relationship: has_role CHEBI:50846

[Term]
id: CHEBI:36042
name: icosa-5,9,11,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "eicosa-5,9,11,14-tetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIFURHAYMCAHOM-PKSOQXRJCV" EXACT 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: "A HPETE that has formula C20H32O4." []
synonym: "8R-HpETE" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyperoxyicosa-5,9,11,14-tetraenoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQUFCXFFOZDXLA-AYVLCFHKDA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060037 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04822 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36042
relationship: is_enantiomer_of CHEBI:34487

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" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroperoxyeicosa-5,9,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C=C/[C@H](C\\C=C/CCCC(O)=O)OO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQUFCXFFOZDXLA-GYHALBABDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14823 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03060073 "LIPID MAPS instance"
is_a: CHEBI:24644
relationship: has_functional_parent CHEBI:36042
relationship: is_enantiomer_of CHEBI:15629

[Term]
id: CHEBI:34484
name: 8(R)-HETE
def: "A HETE that has formula C20H32O3." []
synonym: "8R-HETE" EXACT [LIPID MAPS:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8R,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "8(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8R)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLUNAYAEIJYXRB-SMVCWELGDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14824 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03060021 "LIPID MAPS instance"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: has_functional_parent CHEBI:36042
relationship: is_enantiomer_of CHEBI:34486

[Term]
id: CHEBI:34486
name: 8(S)-HETE
def: "A HETE that has formula C20H32O3." []
synonym: "8(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8S,9E,11Z,14Z)-8-hydroxyicosa-5,9,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8S-HETE" EXACT [LIPID MAPS:]
synonym: "(5Z,9E,11Z,14Z)-(8S)-8-Hydroxyeicosa-5,9,11,14-tetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLUNAYAEIJYXRB-CHARPQQFDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14776 "KEGG COMPOUND"
xref: KEGG COMPOUND:98462-03-4 "CAS Registry Number"
xref: Beilstein:4688095 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03060006 "LIPID MAPS instance"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: has_functional_parent CHEBI:36042
relationship: is_enantiomer_of CHEBI:34484

[Term]
id: CHEBI:36045
name: icosa-6,8,10,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "icosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosa-6,8,10,14-tetraenoic acid" EXACT [ChEBI:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])C=C([H])CCCCC(O)=O)=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUDAIQLQFUMSCE-PKSOQXRJCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:15647
name: leukotriene B4
alt_id: CHEBI:200700
alt_id: CHEBI:6421
alt_id: CHEBI:10933
alt_id: CHEBI:25024
def: "A leukotriene that has formula C20H32O4." []
synonym: "(S-(R*,S*-(E,Z,E,Z)))-5,12-Dihydroxy-6,8,10,14-eicosatetraenoic acid" EXACT [ChemIDplus:]
synonym: "LTB4" EXACT [ChemIDplus:]
synonym: "5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid" EXACT [LIPID MAPS:]
synonym: "5,12-Hete" EXACT [ChemIDplus:]
synonym: "5,12-Dihete" EXACT [ChEBI:]
synonym: "(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyicosa-6,8,10,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "Leukotriene B4" EXACT [KEGG COMPOUND:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-Dihydroxyeicosa-6,8,10,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "leukotriene B4" EXACT [UniProt:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate" EXACT [ChEBI:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12-dihydroxyeicosa-6,8,10,14-tetraenoate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNYSSYRCGWBHLG-YGWBTKOBDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71160-24-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA03020001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02165 "KEGG COMPOUND"
xref: KEGG COMPOUND:71160-24-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36045
is_a: CHEBI:35972
is_a: CHEBI:25029


[Term]
id: CHEBI:27814
name: 12-dehydro-leukotriene B4
alt_id: CHEBI:19140
alt_id: CHEBI:742
def: "An oxo monocarboxylic acid that has formula C20H30O4." []
synonym: "(5S,6Z,8E,10E,14Z)-5-hydroxy-12-oxoicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5S-hydroxy-12-keto-6Z,8E,10E,14Z-eicosatetraenoic acid" EXACT [LIPID MAPS:]
synonym: "12-Oxoleukotriene B4" EXACT [ChemIDplus:]
synonym: "12-oxo-LTB4" EXACT [LIPID MAPS:]
synonym: "12-Oxo-ltb4" EXACT [ChemIDplus:]
synonym: "5-Hydroxy-12-oxo-delta5,8,11,14-eicosapolyenoic acid" EXACT [KEGG COMPOUND:]
synonym: "12-Keto-LTB4" EXACT [KEGG COMPOUND:]
synonym: "12-Keto-leukotriene B4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJVWVCVZWMJXOK-AMBUWQSZDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:136696-10-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA03020024 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05949 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36045
is_a: CHEBI:35868
is_a: CHEBI:35871
relationship: has_functional_parent CHEBI:15647

[Term]
id: CHEBI:15646
name: 20-hydroxy-leukotriene B4
alt_id: CHEBI:1293
alt_id: CHEBI:10932
alt_id: CHEBI:19796
def: "A hydroxy monocarboxylic acid that has formula C20H32O5." []
synonym: "20-hydroxy-LTB4" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "20-Hydroxy-leukotriene B4" EXACT [KEGG COMPOUND:]
synonym: "20-OH-LTB4" EXACT [KEGG COMPOUND:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyeicosa-6,8,10,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "(6Z,8E,10E,14Z)-(5S,12R)-5,12,20-Trihydroxyicosa-6,8,10,14-tetraenoate" EXACT [KEGG COMPOUND:]
synonym: "20-hydroxy-leukotriene B4" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTJFJXLGRSTECQ-HXEOTDQZDI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03020018 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04853 "KEGG COMPOUND"
is_a: CHEBI:35868
relationship: has_functional_parent CHEBI:15647


[Term]
id: CHEBI:53027
name: Delta(6)-trans,Delta(8)-cis-leukotriene B4
def: "A leukotriene compound having double bonds in the 6-, 8-, 10- and 14-positions and 5(S)- and 12(R)-hydroxy substituents." []
synonym: "(5S,6E,8Z,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNYSSYRCGWBHLG-IYPYDNHZDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:8442969 "Beilstein Registry Number"
is_a: CHEBI:25029
is_a: CHEBI:35972
relationship: has_functional_parent CHEBI:36045

[Term]
id: CHEBI:36232
name: icosa-5,7,11,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "eicosa-5,7,11,14-tetraenoic acid" EXACT [ChEBI:]
synonym: "icosa-5,7,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRXMSYDYSCKHMI-PKSOQXRJCB" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroperoxyicosa-5,7,11,14-tetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIYCOTUUWOESJK-KFHGQLOKDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14821 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03060072 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:36232
is_a: CHEBI:24644

[Term]
id: CHEBI:34495
name: 9(S)-HETE
def: "A HETE that has formula C20H32O3." []
synonym: "9S-HETE" EXACT [LIPID MAPS:]
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" EXACT [KEGG COMPOUND:]
synonym: "9(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,7E,11Z,14Z)-(9S)-9-Hydroxyicosa-5,7,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](C\\C=C/C\\C=C/CCCCCF)\\C=C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C20H31FO3/c21-18-14-10-5-3-1-2-4-7-11-15-19(22)16-12-8-6-9-13-17-20(23)24/h1-2,6-8,11-12,16,19,22H,3-5,9-10,13-15,17-18H2,(H,23,24)/b2-1-,8-6-,11-7-,16-12+/t19-/m0/s1/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGFQOJPETSCEEB-UATWRUFFDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14779 "KEGG COMPOUND"
xref: KEGG COMPOUND:107656-13-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA03060027 "LIPID MAPS instance"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: has_functional_parent CHEBI:36232

[Term]
id: CHEBI:36302
name: icosa-5,8,12,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "eicosa-5,8,12,14-tetraenoic acid" EXACT [ChEBI:]
synonym: "icosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCCC([H])=CC([H])=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTNWQVQXYXBHKL-PKSOQXRJCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:34126
name: 11(R)-HETE
def: "A HETE that has formula C20H32O3." []
synonym: "11(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyicosa-5,8,12,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11R,12E,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11R-HETE" EXACT [LIPID MAPS:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroxyeicosa-5,8,12,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C=C/[C@H](O)C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCZRCCHPLVMMJE-QIZYVINMDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:73347-43-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14780 "KEGG COMPOUND"
xref: Beilstein:5277419 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03060028 "LIPID MAPS instance"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: has_functional_parent CHEBI:36302

[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,11R,12E,14Z)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyeicosa-5,8,12,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,12E,14Z)-(11R)-Hydroperoxyicosa-5,8,12,14-tetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCGWZQXAGFGRTQ-NEGBRBAODG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14820 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03060071 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:36302
is_a: CHEBI:24644

[Term]
id: CHEBI:36306
name: icosa-5,8,11,14-tetraenoic acid
def: "An icosatetraenoic acid that has formula C20H32O2." []
synonym: "icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=CCC([H])=CCC([H])=CCC([H])=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZXBAPSDXZZRGB-PKSOQXRJCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36033

[Term]
id: CHEBI:34162
name: 16(R)-HETE
def: "A HETE that has formula C20H32O3." []
synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyeicosa-5,8,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "16(R)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-(16R)-16-Hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEKNPVYFNMZRJG-JZSFBIPJDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03060069 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14778 "KEGG COMPOUND"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: has_functional_parent CHEBI:36306

[Term]
id: CHEBI:15843
name: arachidonic acid
alt_id: CHEBI:116437
alt_id: CHEBI:2799
alt_id: CHEBI:40501
alt_id: CHEBI:22608
def: "An icosa-5,8,11,14-tetraenoic acid that has formula C20H32O2." []
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arachidonsaeure" EXACT [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-Delta(5,8,11,14)-eicosatetraenoic acid" EXACT [ChEBI:]
synonym: "all-cis-5,8,11,14-eicosatetraenoic acid" EXACT [ChEBI:]
synonym: "cis-5,8,11,14-Eicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-Icosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Arachidonic acid" EXACT [KEGG COMPOUND:]
synonym: "ARACHIDONIC ACID" EXACT [MSDchem:]
synonym: "C20H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZXBAPSDXZZRGB-FSPJQBAYDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1913991 "Beilstein Registry Number"
xref: ChemIDplus:506-32-1 "CAS Registry Number"
xref: Gmelin:58972 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:506-32-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00219 "KEGG COMPOUND"
xref: KEGG COMPOUND:506-32-1 "CAS Registry Number"
xref: MSDchem:ACD "MSDchem"
xref: LIPID MAPS:LMFA01030001 "LIPID MAPS instance"
is_a: CHEBI:23899
is_a: CHEBI:36306
relationship: has_parent_hydride CHEBI:37834
relationship: is_conjugate_acid_of CHEBI:32395

[Term]
id: CHEBI:2700
name: anandamide
alt_id: CHEBI:116217
def: "A N-(long-chain-acyl)ethanolamine that has formula C22H37NO2." []
synonym: "N-(5Z,8Z,11Z,14Z-icosatetraenoyl)-ethanolamide" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" EXACT [ChemIDplus:]
synonym: "arachidonoyl ethanolamide" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(all-Z)-N-(2-hydroxyethyl)-5,8,11,14-eicosatetraenamide" EXACT [ChemIDplus:]
synonym: "N-arachidonoyl-2-hydroxyethylamide" EXACT [ChemIDplus:]
synonym: "C22H37NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGEQQWMQCRIYKG-YBOJJYLWDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:7079463 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11695 "KEGG COMPOUND"
xref: KEGG COMPOUND:94421-68-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA08040001 "LIPID MAPS instance"
xref: ChemIDplus:94421-68-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15843
is_a: CHEBI:52640
is_a: CHEBI:15897

[Term]
id: CHEBI:34185
name: 19(S)-HETE
def: "A HETE that has formula C20H32O3." []
synonym: "(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "19(S)-HETE" EXACT [KEGG COMPOUND:]
synonym: "(19S)-Hydroxyicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(19S)-Hydroxy arachidonic acid" EXACT [KEGG COMPOUND:]
synonym: "(19S)-Hydroxyeicosatetraenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFUXZHQUWPFWPR-NFZHFMLDDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:79551-85-2 "CAS Registry Number"
xref: Beilstein:3059697 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14749 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03060074 "LIPID MAPS instance"
is_a: CHEBI:35868
is_a: CHEBI:36275
relationship: has_functional_parent CHEBI:36306
relationship: has_functional_parent CHEBI:15843

[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" EXACT [KEGG COMPOUND:]
synonym: "20-Hydroxyeicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "20-Hydroxyicosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "20-Hete" EXACT [ChemIDplus:]
synonym: "20-HETE" EXACT [KEGG COMPOUND:]
synonym: "20-Hydroxy arachidonic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNDIXBJHNLFJJP-PNOIIFGFDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4693091 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14748 "KEGG COMPOUND"
xref: KEGG COMPOUND:79551-86-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA03060009 "LIPID MAPS instance"
xref: ChemIDplus:79551-86-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36306
relationship: has_functional_parent CHEBI:15843
is_a: CHEBI:35868
is_a: CHEBI:36275

[Term]
id: CHEBI:34071
name: 1-arachidonoyl-sn-glycerol
alt_id: CHEBI:302403
def: "A 1-monoglyceride that has formula C23H38O4." []
synonym: "1-Arachidonoylglycerol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCPCOKIYJYGMDN-HUDVFFLJBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:9806383 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13857 "KEGG COMPOUND"
is_a: CHEBI:35759
relationship: has_functional_parent CHEBI:15843

[Term]
id: CHEBI:6497
name: lipoxin
def: "Lipoxygenase interaction products: conjugated tetraenes formed from arachidonic acid by the action of two lipoxygenases." []
synonym: "lipoxins" EXACT [ChEBI:]
synonym: "LX" EXACT [ChEBI:]
xref: LIPID MAPS:LMFA0304 "LIPID MAPS class"
is_a: CHEBI:23899
relationship: has_functional_parent CHEBI:15843

[Term]
id: CHEBI:6498
name: lipoxin A4
alt_id: CHEBI:505368
def: "A lipoxin that has formula C20H32O5." []
synonym: "LXA4" EXACT [KEGG COMPOUND:]
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" EXACT [KEGG COMPOUND:]
synonym: "LXA4" EXACT [ChEBI:]
synonym: "5S,6R-LipoxinA4" EXACT [LIPID MAPS:]
synonym: "5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXAQOQZEOGMIQS-RKIRPOAEDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03040001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06314 "KEGG COMPOUND"
is_a: CHEBI:6497

[Term]
id: CHEBI:6499
name: lipoxin B4
def: "A lipoxin that has formula C20H32O5." []
synonym: "LipoxinB4" EXACT [LIPID MAPS:]
synonym: "LXB4" EXACT [KEGG COMPOUND:]
synonym: "5,14,15-Thet" EXACT [ChemIDplus:]
synonym: "LXB4" EXACT [ChEBI:]
synonym: "(6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Lipoxin B4" EXACT [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" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXVRTOKOJOMENI-WDWLYQJDDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:92950-25-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06315 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03040002 "LIPID MAPS instance"
is_a: CHEBI:6497

[Term]
id: CHEBI:36220
name: lipoxin C4
def: "A lipoxin that has formula C30H47N3O10S." []
synonym: "15-OH-Ltc3" EXACT [ChemIDplus:]
synonym: "5,15-Dihydroxy-6-S-glutathionyl-7,9,13,11-eicosatetraenoic acid" EXACT [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*))-" EXACT [ChemIDplus:]
synonym: "15(S)-hydroxy-Delta(13)-trans-leukotriene C3" EXACT [ChEBI:]
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" EXACT [ChemIDplus:]
synonym: "LXC4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,37,39,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYCIJLWHNZKKBC-DFDRQEEIDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85951-62-8 "CAS Registry Number"
is_a: CHEBI:6497

[Term]
id: CHEBI:36221
name: lipoxin D4
def: "A lipoxin that has formula C25H40N2O7S." []
synonym: "LXD4" EXACT [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*))-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,30,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBZUEDFBRKNTOQ-QBJFAYEJDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85994-54-3 "CAS Registry Number"
is_a: CHEBI:6497

[Term]
id: CHEBI:36222
name: lipoxin E4
def: "A lipoxin that has formula C23H37NO6S." []
synonym: "LXE4" EXACT [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*))-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVXVULITEYDTNN-DNVDGSOWDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85963-48-0 "CAS Registry Number"
is_a: CHEBI:6497

[Term]
id: CHEBI:2341
name: AACOCF3
alt_id: CHEBI:138208
def: "An organofluorine compound that has formula C21H31F3O." []
synonym: "Arachidonyltrifluoromethane" EXACT [ChemIDplus:]
synonym: "AACOCF3" EXACT [KEGG COMPOUND:]
synonym: "Arachidonic acid trifluoromethyl ketone" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLWROONZUDKYKG-DOFZRALJBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:149301-79-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01397 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15843
is_a: CHEBI:37143
relationship: has_role CHEBI:50469

[Term]
id: CHEBI:52392
name: 2-arachidonoylglycerol
alt_id: CHEBI:302518
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-Arachidonoyl-glycerol" EXACT [ChemIDplus:]
synonym: "2-Arachidonyl-glycerol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCRCTBLIHCHWDZ-DOFZRALJBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53847-30-6 "CAS Registry Number"
xref: KEGG COMPOUND:C13856 "KEGG COMPOUND"
is_a: CHEBI:17389
relationship: has_functional_parent CHEBI:15843

[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" EXACT [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCC(=O)NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:36314
relationship: has_functional_parent CHEBI:15843

[Term]
id: CHEBI:39246
name: nonadecanoic acid
def: "A very long-chain fatty acid that has formula C19H38O2." []
synonym: "n-nonadecanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "nonadecylic acid" EXACT [ChEBI:]
synonym: "nonadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H38O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISYWECDDZWTKFF-UYBDAZJACF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:646-30-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:646-30-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010019 "LIPID MAPS instance"
xref: Beilstein:1786261 "Beilstein Registry Number"
is_a: CHEBI:39418
is_a: CHEBI:27283

[Term]
id: CHEBI:39248
name: henicosanoic acid
def: "A very long-chain fatty acid that has formula C21H42O2." []
synonym: "henicosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "heneicosanoic acid" EXACT [ChemIDplus:]
synonym: "n-heneicosanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C21H42O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKDDRHZIAZRDBW-QWOVJGMICE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2363-71-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:2363-71-5 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010021 "LIPID MAPS instance"
xref: Beilstein:1711889 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "tricosanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C23H46O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEZVDURJDFGERA-LQFNOIFHCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1795192 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2433-96-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010023 "LIPID MAPS instance"
xref: ChemIDplus:2433-96-7 "CAS Registry Number"
xref: MSDchem:F23 "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWMPEAHGUXCSMY-HXTKINSTCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:506-38-7 "CAS Registry Number"
xref: Beilstein:1797903 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01010025 "LIPID MAPS instance"
is_a: CHEBI:39418
is_a: CHEBI:27283

[Term]
id: CHEBI:53454
name: 5,8,11-icosatriynoic acid
def: "A C20 polyunsaturated fatty acid having three triple bonds in the 5-, 8- and 11-positions." []
synonym: "icosa-5,8,11-triynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,8,11-ETI" EXACT [SUBMITTER:]
synonym: "5,8,11-eicosatriynoic acid" EXACT [ChEBI:]
synonym: "C20H28O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC#CCC#CCC#CCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWYNLPMPYBYKJP-PKSOQXRJCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13488-22-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030696 "LIPID MAPS instance"
is_a: CHEBI:26208
is_a: CHEBI:23899
is_a: CHEBI:27283
relationship: has_role CHEBI:35856

[Term]
id: CHEBI:53460
name: all-cis-icosa-11,14,17-trienoic acid
alt_id: CHEBI:603633
def: "The all-cis-isomer of a C20 polyunsaturated fatty acid having three double bonds in the 11-, 14- and 17-positions." []
synonym: "(11Z,14Z,17Z)-Icosa-11,14,17-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "eicosatrienoic acid" EXACT [SUBMITTER:]
synonym: "(11Z,14Z,17Z)-icosa-11,14,17-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11,14,17-Icosatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "11,14,17-Eicosatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z,Z,Z)-11,14,17-eicosatrienoic acid" EXACT [SUBMITTER:]
synonym: "ETA" RELATED [KEGG COMPOUND:]
synonym: "(11Z,14Z,17Z)-Eicosa-11,14,17-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHANXAKGNAKFSK-DGSSAIIQDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:17046-59-2 "CAS Registry Number"
xref: KEGG COMPOUND:C16522 "KEGG COMPOUND"
xref: Beilstein:2458494 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030378 "LIPID MAPS instance"
xref: ChemIDplus:17046-59-2 "CAS Registry Number"
is_a: CHEBI:36036
is_a: CHEBI:27283
is_a: CHEBI:26208

[Term]
id: CHEBI:53486
name: all-cis-icosa-8,11,14-trienoic acid
alt_id: CHEBI:603655
alt_id: CHEBI:603632
alt_id: CHEBI:43587
def: "The all-cis-isomer of a C20 polyunsaturated fatty acid having three double bonds in the 8-, 11- and 14-positions." []
synonym: "8,11,14-Icosatrienoate" EXACT [KEGG COMPOUND:]
synonym: "cis-8,11,14-eicosatrienoic acid" EXACT [ChEBI:]
synonym: "gamma-Homolinolenic acid" EXACT [DrugBank:]
synonym: "(8Z,11Z,14Z)-Icosatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z,Z,Z)-8,11,14-Icosatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z,Z,Z)-8,11,14-Eicosatrienoate" EXACT [KEGG COMPOUND:]
synonym: "Homo-gamma-linolenic acid" EXACT [SUBMITTER:]
synonym: "Dihomo-gamma-linolenic acid" EXACT [KEGG COMPOUND:]
synonym: "8,11,14-Eicosatrienoate" EXACT [KEGG COMPOUND:]
synonym: "DGLA" EXACT [DrugBank:]
synonym: "(8Z,11Z,14Z)-icosa-8,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,11,14-Eicosatrienoic Acid" EXACT [DrugBank:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOBAELRKJCKHQD-BOOOZLISDC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00154 "DrugBank"
xref: Beilstein:1913514 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03242 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01030158 "LIPID MAPS instance"
xref: MSDchem:LAX "MSDchem"
is_a: CHEBI:26208
is_a: CHEBI:27283
is_a: CHEBI:36036
relationship: has_role CHEBI:50733

[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: "(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "7Z,10Z,13Z,16Z-docosatetraenoic acid" EXACT [LIPID MAPS:]
synonym: "adrenic acid" EXACT [SUBMITTER:]
synonym: "(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(All-Z)-7,10,13,16-docosatetraenoic acid" EXACT [ChEBI:]
synonym: "7,10,13,16-Docosatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C22H36O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWSWSIQAPQLDBP-YBOJJYLWDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:28874-58-0 "CAS Registry Number"
xref: KEGG COMPOUND:C16527 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01030178 "LIPID MAPS instance"
xref: Beilstein:1914611 "Beilstein Registry Number"
xref: ChemIDplus:28874-58-0 "CAS Registry Number"
is_a: CHEBI:27283
is_a: CHEBI:26208

[Term]
id: CHEBI:53488
name: all-cis-7,10,13,16,19-docosapentaenoic acid
alt_id: CHEBI:602479
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: "(all Z)-7,10,13,16,19-Docosapentaenoic acid" EXACT [ChemIDplus:]
synonym: "(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid" EXACT [KEGG COMPOUND:]
synonym: "DPA" RELATED [SUBMITTER:]
synonym: "cis-7,10,13,16,19-Docosapentaenoic acid" EXACT [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" EXACT [SUBMITTER:]
synonym: "C22H34O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/C\\C=C/C\\C=C/CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUFFSWGQGVEMMI-UNLTXNQGDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16513 "KEGG COMPOUND"
xref: Beilstein:2287314 "Beilstein Registry Number"
xref: KEGG COMPOUND:24880-45-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA04000044 "LIPID MAPS instance"
xref: ChemIDplus:24880-45-3 "CAS Registry Number"
is_a: CHEBI:26208
is_a: CHEBI:27283

[Term]
id: CHEBI:30813
name: decanoic acid
alt_id: CHEBI:23572
alt_id: CHEBI:41906
alt_id: CHEBI:278597
alt_id: CHEBI:4347
def: "A straight-chain saturated fatty acid that has formula C10H20O2." []
synonym: "n-decanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Kaprinsaeure" EXACT [ChEBI:]
synonym: "CH3-[CH2]8-COOH" EXACT [IUPAC:]
synonym: "capric acid" EXACT [NIST Chemistry WebBook:]
synonym: "caprinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Dekansaeure" EXACT [ChEBI:]
synonym: "decanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "decoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "DECANOIC ACID" EXACT [MSDchem:]
synonym: "Decylic acid" EXACT [KEGG COMPOUND:]
synonym: "Decanoic acid" EXACT [KEGG COMPOUND:]
synonym: "n-Capric acid" EXACT [KEGG COMPOUND:]
synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHVNFZFCNZKVNT-WXRBYKJCCC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:334-48-5 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010010 "LIPID MAPS instance"
xref: Beilstein:1754556 "Beilstein Registry Number"
xref: Gmelin:69184 "Gmelin Registry Number"
xref: ChemIDplus:334-48-5 "CAS Registry Number"
xref: MSDchem:DKA "MSDchem"
xref: KEGG COMPOUND:C01571 "KEGG COMPOUND"
xref: KEGG COMPOUND:334-48-5 "CAS Registry Number"
is_a: CHEBI:15904
relationship: is_conjugate_acid_of CHEBI:27689
is_a: CHEBI:39418
relationship: has_parent_hydride CHEBI:41808

[Term]
id: CHEBI:17409
name: 10-hydroxydecanoic acid
alt_id: CHEBI:19113
alt_id: CHEBI:702
def: "An omega-hydroxy fatty acid that has formula C10H20O3." []
synonym: "10-hydroxydecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-Hydroxydecanoic acid" EXACT [KEGG COMPOUND:]
synonym: "10-Hydroxydecanoate" EXACT [KEGG COMPOUND:]
synonym: "C10H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJCJVMMDTBEITC-XWKXFZRBCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1705390 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1679-53-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050033 "LIPID MAPS instance"
xref: ChemIDplus:1679-53-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02774 "KEGG COMPOUND"
xref: KEGG COMPOUND:1679-53-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30813
is_a: CHEBI:10615
relationship: is_conjugate_acid_of CHEBI:11305

[Term]
id: CHEBI:37157
name: 3-oxodecanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C10H18O3." []
synonym: "3-oxodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ketodecanoic acid" EXACT [ChEBI:]
synonym: "C10H18O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXTHWTPUTHTODU-XWKXFZRBCA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060028 "LIPID MAPS instance"
xref: Beilstein:1769971 "Beilstein Registry Number"
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:30813

[Term]
id: CHEBI:28528
name: 3-oxodecanoyl-CoA
alt_id: CHEBI:1633
alt_id: CHEBI:20166
synonym: "3-oxodecanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCVXMAPLHSIKY-KVKSMCBZDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05265 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37157
relationship: has_functional_parent CHEBI:28493

[Term]
id: CHEBI:28493
name: decanoyl-CoA
alt_id: CHEBI:4348
alt_id: CHEBI:23575
synonym: "Coenzyme A, S-decanoate" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNKJPHSEFDPYDB-SMJVOMJGDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1264-57-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05274 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30813
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28325
name: (S)-3-hydroxydecanoyl-CoA
alt_id: CHEBI:18779
alt_id: CHEBI:418
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: "3-Hydroxydecanoyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "(S)-Hydroxydecanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIVSMYZAMUNFKZ-XYZYANJTDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79171-49-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05264 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30813
relationship: has_functional_parent CHEBI:37371

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYSSBMZUBSBFJL-MTKRLYFKDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723418 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01050246 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:30813
is_a: CHEBI:35969

[Term]
id: CHEBI:24548
name: hexadecenoic acid
synonym: "hexadecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:15904

[Term]
id: CHEBI:28716
name: palmitoleic acid
alt_id: CHEBI:7897
alt_id: CHEBI:25836
alt_id: CHEBI:605124
alt_id: CHEBI:44696
alt_id: CHEBI:603603
synonym: "CCCCCC\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SECPZKHBENQXJG-YWNDSYMMDX" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:32372
is_a: CHEBI:25413
is_a: CHEBI:24548

[Term]
id: CHEBI:35464
name: (Z)-hexadec-11-enoic acid
def: "A hexadecenoic acid that has formula C16H30O2." []
synonym: "11-hexadecenoic acid" EXACT [ChemIDplus:]
synonym: "(11Z)-hexadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGMYDQCXGIMHLL-JMMJYVQQDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2271-34-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030262 "LIPID MAPS instance"
xref: Beilstein:1868541 "Beilstein Registry Number"
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." []
synonym: "(Z)-7-hexadecenoic acid" EXACT [ChemIDplus:]
synonym: "(7Z)-hexadec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJHOFUXBXJNUAC-FOAXPJQEDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2416-19-5 "CAS Registry Number"
xref: Beilstein:1909930 "Beilstein Registry Number"
is_a: CHEBI:24548

[Term]
id: CHEBI:37252
name: (E)-hexadec-2-enoic acid
def: "A hexadecenoic acid that has formula C16H30O2." []
synonym: "2-palmitoleic acid" EXACT [LIPID MAPS:]
synonym: "Gaidic acid" EXACT [LIPID MAPS:]
synonym: "(2E)-hexadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVRMGCSSSYZGSM-CNRZDNNGDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25447-95-4 "CAS Registry Number"
xref: Beilstein:1708187 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030054 "LIPID MAPS instance"
is_a: CHEBI:24548

[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 has formula C37H64N7O17P3S." []
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: "(2E)-Hexadecenoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-Hexadec-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2-Hexadecenoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40,50-51,53,55H,38H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUPAQFRKPHPXLD-HKSRFSOMDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05272 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37252
is_a: CHEBI:52381

[Term]
id: CHEBI:25634
name: octadecenoic acid
synonym: "octadecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:26764-26-1 "CAS Registry Number"
is_a: CHEBI:25413
is_a: CHEBI:15904

[Term]
id: CHEBI:36021
name: octadec-9-enoic acid
def: "An octadecenoic acid that has formula C18H34O2." []
synonym: "octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-octadecenoic acid" EXACT [ChemIDplus:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-LILDFLRNCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2027-47-6 "CAS Registry Number"
xref: Beilstein:1726541 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2027-47-6 "CAS Registry Number"
is_a: CHEBI:25634
relationship: has_parent_hydride CHEBI:37605

[Term]
id: CHEBI:27997
name: elaidic acid
alt_id: CHEBI:565443
alt_id: CHEBI:10546
alt_id: CHEBI:23903
alt_id: CHEBI:42209
def: "An octadec-9-enoic acid that has formula C18H34O2." []
synonym: "trans-Delta(9)-octadecenoic acid" EXACT [ChemIDplus:]
synonym: "Elaidinsaeure" EXACT [ChEBI:]
synonym: "Acide elaidique" EXACT [KEGG COMPOUND:]
synonym: "9-trans-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Elaidic acid" EXACT [KEGG COMPOUND:]
synonym: "D9-trans-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "trans-Elaidic acid" EXACT [KEGG COMPOUND:]
synonym: "trans-D9-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(9E)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Octadecenoic acid, (E)-" EXACT [KEGG COMPOUND:]
synonym: "(E)-Oleic acid" EXACT [KEGG COMPOUND:]
synonym: "trans-Oleic acid" EXACT [KEGG COMPOUND:]
synonym: "trans-9-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(9E)-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Elaidinsaure" EXACT [KEGG COMPOUND:]
synonym: "9-OCTADECENOIC ACID" EXACT [MSDchem:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-YWYLINRZDP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:112-79-8 "CAS Registry Number"
xref: ChemIDplus:112-79-8 "CAS Registry Number"
xref: Beilstein:1726543 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030073 "LIPID MAPS instance"
xref: Gmelin:171874 "Gmelin Registry Number"
xref: KEGG COMPOUND:112-79-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01712 "KEGG COMPOUND"
xref: MSDchem:ELA "MSDchem"
is_a: CHEBI:36021
relationship: has_parent_hydride CHEBI:37607
relationship: is_conjugate_acid_of CHEBI:30825

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJECHNNFRHZQKU-WYIFMRBMBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3229821 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27997
is_a: CHEBI:46900

[Term]
id: CHEBI:45478
name: ricinelaidic acid
alt_id: CHEBI:30822
alt_id: CHEBI:45476
def: "A hydroxy fatty acid that has formula C18H34O3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBHHMMIMDMUBKC-XDIYUIRQDM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050304 "LIPID MAPS instance"
xref: Beilstein:1727812 "Beilstein Registry Number"
xref: MSDchem:RCL "MSDchem"
is_a: CHEBI:24654
relationship: has_functional_parent CHEBI:27997

[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" EXACT [ChemIDplus:]
synonym: "Glycerol trielaidate" EXACT [ChemIDplus:]
synonym: "Trielaidoylglycerol" EXACT [ChemIDplus:]
synonym: "(E,E,E)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "propane-1,2,3-triyl (9E,9'E,9''E)tris-octadec-9-enoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHYFQTYBJUILEZ-WUOFIQDXBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1718693 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:537-39-3 "CAS Registry Number"
xref: ChemIDplus:537-39-3 "CAS Registry Number"
is_a: CHEBI:17855
relationship: has_functional_parent CHEBI:27997

[Term]
id: CHEBI:16196
name: oleic acid
alt_id: CHEBI:7741
alt_id: CHEBI:44741
alt_id: CHEBI:104361
alt_id: CHEBI:25664
def: "A carboxylic acid comprising a linear chain of 18 carbon atoms and one double bond; a monounsaturated omega-9 fatty acid found in various animal and vegetable sources." []
synonym: "cis-Delta(9)-octadecenoic acid" EXACT [ChemIDplus:]
synonym: "cis-9-octadecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Oelsaeure" EXACT [ChEBI:]
synonym: "(9Z)-octadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z)-Octadec-9-enoic acid" EXACT [KEGG COMPOUND:]
synonym: "Oleic acid" EXACT [KEGG COMPOUND:]
synonym: "OLEIC ACID" EXACT [MSDchem:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQPPMHVWECSIRJ-LWWBXSLRDG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:112-80-1 "CAS Registry Number"
xref: Beilstein:1726542 "Beilstein Registry Number"
xref: Gmelin:57556 "Gmelin Registry Number"
xref: ChemIDplus:112-80-1 "CAS Registry Number"
xref: Gmelin:109551 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01030002 "LIPID MAPS instance"
xref: CiteXplore:6205897 "PubMed citation"
xref: CiteXplore:11304127 "PubMed citation"
xref: KEGG COMPOUND:112-80-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00712 "KEGG COMPOUND"
xref: MSDchem:OLA "MSDchem"
is_a: CHEBI:36021
relationship: has_parent_hydride CHEBI:37604
relationship: is_conjugate_acid_of CHEBI:30823

[Term]
id: CHEBI:28592
name: ricinoleic acid
alt_id: CHEBI:26575
alt_id: CHEBI:8854
def: "A hydroxy fatty acid that has formula C18H34O3." []
synonym: "ricinolic acid" EXACT [ChemIDplus:]
synonym: "12-hydroxyoleic acid" EXACT [ChemIDplus:]
synonym: "(9Z,12R)-12-hydroxyoctadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-Hydroxy-9-octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroxy-cis-9-octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Ricinoleic acid" EXACT [KEGG COMPOUND:]
synonym: "(9Z)-(12S)-Hydroxyoctadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC[C@@H](O)C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBHHMMIMDMUBKC-BFDJRDCQDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050233 "LIPID MAPS instance"
xref: Beilstein:1727811 "Beilstein Registry Number"
xref: ChemIDplus:141-22-0 "CAS Registry Number"
xref: KEGG COMPOUND:141-22-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08365 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16196
is_a: CHEBI:24654

[Term]
id: CHEBI:46898
name: cholesteryl oleate
alt_id: CHEBI:39859
alt_id: CHEBI:34634
def: "A cholesteryl octadec-9-enoate that has formula C45H78O2." []
synonym: "cholest-5-en-3-yl (9Z)-9-octadecenoate" EXACT [NIST Chemistry WebBook:]
synonym: "(3beta)-cholest-5-en-3-yl (9Z)-octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholesteryl cis-9-octadecenoate" EXACT [ChemIDplus:]
synonym: "oleoylcholesterol" EXACT [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-ol, (Z)-9-octadecenoate" EXACT [NIST Chemistry WebBook:]
synonym: "CHOLESTERYL OLEATE" EXACT [MSDchem:]
synonym: "Cholesteryl cis-9-octadecenoate" EXACT [KEGG COMPOUND:]
synonym: "Cholest-5-en-3-beta-yl oleate" EXACT [KEGG COMPOUND:]
synonym: "Cholesteryl oleate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJECHNNFRHZQKU-RMUVNZEABL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2343071 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01020003 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:303-43-5 "CAS Registry Number"
xref: ChemIDplus:303-43-5 "CAS Registry Number"
xref: MSDchem:2OB "MSDchem"
xref: KEGG COMPOUND:C14641 "KEGG COMPOUND"
xref: KEGG COMPOUND:303-43-5 "CAS Registry Number"
is_a: CHEBI:46900
relationship: has_functional_parent CHEBI:16196

[Term]
id: CHEBI:53721
name: oleylanilide
def: "An amide of oleic acid and aniline." []
synonym: "Oleanilide" EXACT [ChemIDplus:]
synonym: "Oleoylanilide" EXACT [ChemIDplus:]
synonym: "Oleic acid anilide" EXACT [ChemIDplus:]
synonym: "Oleyl anilide" EXACT [ChemIDplus:]
synonym: "(Z)-N-phenyl-9-octadecenamide" EXACT [ChEBI:]
synonym: "(Z)-N-Phenyl-9-octadeceneamide" EXACT [ChemIDplus:]
synonym: "cis-9-Octadecenanilide" EXACT [ChemIDplus:]
synonym: "(9Z)-N-cyclohexyloctadec-9-enamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H45NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C24H45NO/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/h9-10,23H,2-8,11-22H2,1H3,(H,25,26)/b10-9-/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYFXMHOXQRGRLF-ZGAWYSOHDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2660394 "Beilstein Registry Number"
xref: CiteXplore:6205897 "PubMed citation"
xref: ChemIDplus:5429-85-6 "CAS Registry Number"
is_a: CHEBI:13248
relationship: has_functional_parent CHEBI:16196

[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: "N-{1-[(9Z,12Z)-octadeca-9,12-dien-1-yloxy]-2-[(9Z)-octadec-9-en-1-yloxy]ethyl}aniline" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUXGUZSWIDJNES-RQOIEFAZBL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11304127 "PubMed citation"
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:53758
relationship: has_functional_parent CHEBI:16196
relationship: has_functional_parent CHEBI:17351

[Term]
id: CHEBI:53754
name: 1-oleyl-2-linolenyl-PAP
def: "A modified acyl glycerol with oleyl and linolenyl entities at C-1 and C-2, respectively; and an aniline moiety at C-3." []
synonym: "N-{2-[(9Z,12Z,15Z)-octadeca-9,12,15-trien-1-yloxy]-3-[(9Z)-octadec-9-en-1-yloxy]propyl}aniline" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPKBKILETSRLMG-XEKZTXPJBE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11304127 "PubMed citation"
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:16196
relationship: has_functional_parent CHEBI:53758
relationship: has_functional_parent CHEBI:27432

[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" EXACT [ChemIDplus:]
synonym: "Glycerin trioleate" EXACT [ChemIDplus:]
synonym: "Oleyl triglyceride" EXACT [ChemIDplus:]
synonym: "1,2,3-tri-(9Z-octadecenoyl)-glycerol" EXACT [LIPID MAPS:]
synonym: "Glyceryl trioleate" EXACT [ChemIDplus:]
synonym: "Glycerol, tri(cis-9-octadecenoate)" EXACT [ChemIDplus:]
synonym: "Trioleoylglyceride" EXACT [ChemIDplus:]
synonym: "propane-1,2,3-triyl (9Z,9'Z,9''Z)tris-octadec-9-enoate" EXACT [IUPAC:]
synonym: "Glycerol triolein" EXACT [ChemIDplus:]
synonym: "Glyceryl-1,2,3-trioleate" EXACT [ChemIDplus:]
synonym: "Glycerol trioleate" EXACT [ChemIDplus:]
synonym: "Oleic acid triglyceride" EXACT [ChemIDplus:]
synonym: "Trioleoylglycerol" EXACT [ChemIDplus:]
synonym: "(Z)-9-Octadecenoic acid, 1,2,3-propanetriyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "propane-1,2,3-triyl tris[(9Z)-octadec-9-enoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Olein" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHYFQTYBJUILEZ-IUPFWZBJBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1718692 "Beilstein Registry Number"
xref: LIPID MAPS:LMGL03010250 "LIPID MAPS instance"
xref: ChemIDplus:122-32-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:122-32-7 "CAS Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
relationship: has_functional_parent CHEBI:16196
is_a: CHEBI:17855

[Term]
id: CHEBI:38299
name: vernolic acid
def: "An epoxy monocarboxylic acid that has formula C18H32O3." []
synonym: "(9Z)-11-(3-pentyloxiran-2-yl)undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-12,13-epoxyoctadecenoic acid" EXACT [ChEBI:]
synonym: "C18H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC1OC1C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCPPLLJZDQAOHD-SWECAWDMDM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA02000038 "LIPID MAPS instance"
is_a: CHEBI:23931
relationship: has_functional_parent CHEBI:36021

[Term]
id: CHEBI:27706
name: (+)-vernolic acid
alt_id: CHEBI:9964
alt_id: CHEBI:27282
def: "A vernolic acid that has formula C18H32O3." []
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: "cis-12-Epoxyoctadeca-cis-9-enoic acid" EXACT [ChemIDplus:]
synonym: "Vernolic acid (+)-form" EXACT [ChemIDplus:]
synonym: "cis-12,13-Epoxy-cis-9-octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Vernolic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H32O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@H]1O[C@H]1C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCPPLLJZDQAOHD-JBCISVIYDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:503-07-1 "CAS Registry Number"
xref: Beilstein:86880 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08368 "KEGG COMPOUND"
xref: KEGG COMPOUND:503-07-1 "CAS Registry Number"
is_a: CHEBI:38299
relationship: is_enantiomer_of CHEBI:38300

[Term]
id: CHEBI:38300
name: (-)-vernolic acid
def: "A vernolic acid that has formula C18H32O3." []
synonym: "(9Z)-(12S,13R)-12,13-Epoxyoctadecenoic acid" RELATED [ChEBI:]
synonym: "(9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H]1O[C@@H]1C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCPPLLJZDQAOHD-LUILLRNUDQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01070017 "LIPID MAPS instance"
xref: Beilstein:86881 "Beilstein Registry Number"
is_a: CHEBI:38299
relationship: is_enantiomer_of CHEBI:27706

[Term]
id: CHEBI:36022
name: octadec-6-enoic acid
is_a: CHEBI:25634

[Term]
id: CHEBI:28194
name: petroselinic acid
alt_id: CHEBI:25945
alt_id: CHEBI:8032
def: "An octadec-6-enoic acid that has formula C18H34O2." []
synonym: "(6Z)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-6-octadecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-Delta(6)-octadecenoic acid" EXACT [ChEBI:]
synonym: "Petroselinic acid" EXACT [KEGG COMPOUND:]
synonym: "(6Z)-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-6-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCC\\C=C/CCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-XRJQJSGLDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726527 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030066 "LIPID MAPS instance"
xref: ChemIDplus:593-39-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:593-39-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08363 "KEGG COMPOUND"
xref: KEGG COMPOUND:593-39-5 "CAS Registry Number"
is_a: CHEBI:36022
relationship: is_conjugate_acid_of CHEBI:32375

[Term]
id: CHEBI:30829
name: petroselaidic acid
def: "An octadec-6-enoic acid that has formula C18H34O2." []
synonym: "trans-Delta(6)-octadecenoic acid" EXACT [ChEBI:]
synonym: "(6E)-octadec-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C\\CCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNVZJPUDSLNTQU-LSOYRHECDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726528 "Beilstein Registry Number"
xref: ChemIDplus:4712-34-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030067 "LIPID MAPS instance"
is_a: CHEBI:36022
relationship: is_conjugate_acid_of CHEBI:32377

[Term]
id: CHEBI:36023
name: vaccenic acid
def: "An octadecenoic acid that has formula C18H34O2." []
synonym: "octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCC)=C([H])CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-LILDFLRNCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726564 "Beilstein Registry Number"
is_a: CHEBI:25634
relationship: is_conjugate_acid_of CHEBI:50498

[Term]
id: CHEBI:28727
name: trans-vaccenic acid
alt_id: CHEBI:27260
alt_id: CHEBI:9918
def: "A vaccenic acid that has formula C18H34O2." []
synonym: "(E)-11-octadecenoic acid" EXACT [ChemIDplus:]
synonym: "(11E)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vaccenic acid" EXACT [KEGG COMPOUND:]
synonym: "trans-11-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(11E)-Octadecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H34O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC\\C=C\\CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-NQSIIUBLDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030077 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:693-72-1 "CAS Registry Number"
xref: Beilstein:1726566 "Beilstein Registry Number"
xref: ChemIDplus:693-72-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08367 "KEGG COMPOUND"
xref: KEGG COMPOUND:693-72-1 "CAS Registry Number"
is_a: CHEBI:36023
relationship: is_conjugate_acid_of CHEBI:30828

[Term]
id: CHEBI:50464
name: cis-vaccenic acid
alt_id: CHEBI:46425
alt_id: CHEBI:30826
def: "The cis isomer of vaccemic acid." []
synonym: "asclepic acid" EXACT [EuroFIR:]
synonym: "VACCENIC ACID" EXACT [MSDchem:]
synonym: "(11Z)-octadec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-11-octadecenoic acid" EXACT [ChemIDplus:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHZIFQPPBDJPM-IFDSLVJTDB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030076 "LIPID MAPS instance"
xref: MSDchem:VCA "MSDchem"
xref: NIST Chemistry WebBook:506-17-2 "CAS Registry Number"
xref: ChemIDplus:506-17-2 "CAS Registry Number"
xref: Beilstein:1726565 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:30827
is_a: CHEBI:36023

[Term]
id: CHEBI:50573
name: octadec-2-enoic acid
def: "An octadecenoic acid that has formula C18H34O2." []
synonym: "octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-octadecenoic acid" EXACT [ChEBI:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKOVPWSSZFDYPG-LILDFLRNCN" EXACT 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 that has formula C18H34O2." []
synonym: "(2E)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-octadecenoic acid" EXACT [LIPID MAPS:]
synonym: "trans-2-oleic acid" EXACT [LIPID MAPS:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKOVPWSSZFDYPG-QVHUKTIUDW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030062 "LIPID MAPS instance"
is_a: CHEBI:50573

[Term]
id: CHEBI:50570
name: trans-octadec-2-enoyl-CoA
def: "An acyl-CoA that has formula C39H68N7O17P3S." []
synonym: "(2E)-Octadecenoyl-CoA" EXACT [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-2-octadecenoyl-CoA" EXACT [ChEBI:]
synonym: "(E)-octadec-2-enoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,52-53,55,57H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBCCUIHOHUKBMK-OEUSYLFQDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16218 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:50572
is_a: CHEBI:17984

[Term]
id: CHEBI:50575
name: cis-octadec-2-enoic acid
def: "An octadec-2-enoic acid that has formula C18H34O2." []
synonym: "(2Z)-octadec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2-octadecenoic acid" EXACT [LIPID MAPS:]
synonym: "C18H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKOVPWSSZFDYPG-JRPZXZFODS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030061 "LIPID MAPS instance"
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: "2-hydroxy-3-(phosphonooxy)propyl octadec-9-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "LPA" EXACT [SUBMITTER:]
synonym: "C21H41O7P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])CCCCCCCC(=O)OCC(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRGQSWVCFNIUNZ-XBXBPLPCCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22002-87-5 "CAS Registry Number"
relationship: has_role CHEBI:52290
is_a: CHEBI:25634

[Term]
id: CHEBI:36001
name: heptadecenoic acid
synonym: "heptadecenoic acids" EXACT [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:25413

[Term]
id: CHEBI:36003
name: decenoic acid
synonym: "decenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:25413

[Term]
id: CHEBI:32380
name: cis-obtusilic acid
def: "A decenoic acid that has formula C10H18O2." []
synonym: "4-decenoic acid" EXACT [ChemIDplus:]
synonym: "(4Z)-dec-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-4-decenoic acid" EXACT [ChemIDplus:]
synonym: "cis-Delta(4)-decenoic acid" EXACT [ChEBI:]
synonym: "cis-4-decenoic acid" EXACT [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKZKQTCECFWKBN-FTWLYDNLDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722691 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030199 "LIPID MAPS instance"
xref: ChemIDplus:505-90-8 "CAS Registry Number"
is_a: CHEBI:36003
relationship: is_conjugate_acid_of CHEBI:33161

[Term]
id: CHEBI:32381
name: caproleic acid
def: "A decenoic acid that has formula C10H18O2." []
synonym: "Delta(9)-decenoic acid" EXACT [ChEBI:]
synonym: "9-decenoic acid" EXACT [ChemIDplus:]
synonym: "dec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHAVLLBUVKBTBG-WXRBYKJCCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1756396 "Beilstein Registry Number"
xref: ChemIDplus:14436-32-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030033 "LIPID MAPS instance"
is_a: CHEBI:36003
relationship: is_conjugate_acid_of CHEBI:33163

[Term]
id: CHEBI:37809
name: trans-dec-3-enoic acid
def: "A decenoic acid that has formula C10H18O2." []
synonym: "(3E)-dec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-Decenoic acid" EXACT [ChemIDplus:]
synonym: "C10H18O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCC\\C=C\\CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/b8-7+/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPVUNKGURQKKKX-LDAQOKDMDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53678-20-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030030 "LIPID MAPS instance"
xref: Beilstein:1722688 "Beilstein Registry Number"
is_a: CHEBI:36003

[Term]
id: CHEBI:29126
name: trans-dec-3-enoyl-CoA
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-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQGVNMQHZQJNII-BNUXDPTGDU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:37809

[Term]
id: CHEBI:36004
name: tetradecenoic acid
synonym: "tetradecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:15904
is_a: CHEBI:25413

[Term]
id: CHEBI:27781
name: myristoleic acid
alt_id: CHEBI:603602
alt_id: CHEBI:7058
alt_id: CHEBI:25454
def: "A tetradecenoic acid that has formula C14H26O2." []
synonym: "cis-Delta(9)-tetradecenoic acid" EXACT [ChEBI:]
synonym: "(9Z)-tetradec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-Tetradecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Myristoleic acid" EXACT [KEGG COMPOUND:]
synonym: "9-Tetradecenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z)-Tetradec-9-enoic acid" EXACT [KEGG COMPOUND:]
synonym: "C14H26O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWWVWXASSLXJHU-ZADOYLSODN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724311 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030051 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08322 "KEGG COMPOUND"
xref: KEGG COMPOUND:544-64-9 "CAS Registry Number"
xref: ChemIDplus:544-64-9 "CAS Registry Number"
is_a: CHEBI:36004
relationship: is_conjugate_acid_of CHEBI:32370

[Term]
id: CHEBI:37271
name: trans-tetradec-2-enoic acid
def: "A tetradecenoic acid that has formula C14H26O2." []
synonym: "(2E)-tetradec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBYFOBGPNPINBU-LAUCKLPDDW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030047 "LIPID MAPS instance"
xref: Beilstein:1935500 "Beilstein Registry Number"
is_a: CHEBI:36004

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37-38,48-49,51,53H,36H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBCVYCOKMMMWLX-ZDLTWDEWDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05273 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
is_a: CHEBI:26900
relationship: has_functional_parent CHEBI:37271

[Term]
id: CHEBI:38331
name: tetradec-11-enoic acid
def: "A tetradecenoic acid that has formula C14H26O2." []
synonym: "tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC)=C([H])CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWWOMPFHMRPXIH-YAQRNVERCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36004

[Term]
id: CHEBI:37274
name: trans-tetradec-11-enoic acid
def: "A tetradec-11-enoic acid that has formula C14H26O2." []
synonym: "(11E)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWWOMPFHMRPXIH-CTYNWOPFDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8394021 "Beilstein Registry Number"
is_a: CHEBI:38331

[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" EXACT [KEGG COMPOUND:]
synonym: "(11E)-Tetradecenoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37-38,48-49,51,53H,36H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-MGHQVXOCDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06736 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:37274
is_a: CHEBI:52831
relationship: is_conjugate_acid_of CHEBI:57322

[Term]
id: CHEBI:37273
name: cis-tetradec-11-enoic acid
def: "A tetradec-11-enoic acid that has formula C14H26O2." []
synonym: "(11Z)-tetradec-11-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWWOMPFHMRPXIH-OSUNDNNTDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8394020 "Beilstein Registry Number"
is_a: CHEBI:38331

[Term]
id: CHEBI:15461
name: cis-tetradec-11-enoyl-CoA
alt_id: CHEBI:449
alt_id: CHEBI:11078
alt_id: CHEBI:18810
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" EXACT [KEGG COMPOUND:]
synonym: "(Z)-11-Tetradecenoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(Z)-11-tetradecenoyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37-38,48-49,51,53H,36H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFGNMSCJASVFQK-DWJCNLGKDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06737 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:37273
is_a: CHEBI:52831
relationship: is_conjugate_acid_of CHEBI:57323
is_a: CHEBI:26900

[Term]
id: CHEBI:53206
name: (Z)-tetradec-7-enoic acid
def: "A C14 fatty acid having a (Z)-double bond at the 7-position." []
synonym: "(7Z)-tetradec-7-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7Z-tetradecenoic acid" EXACT [LIPID MAPS:]
synonym: "C14H26O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVXDGKJSUPWREP-KLZGPLNADX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030249 "LIPID MAPS instance"
xref: Beilstein:1707608 "Beilstein Registry Number"
is_a: CHEBI:36004

[Term]
id: CHEBI:24545
name: hexadecatrienoic acid
synonym: "hexadecatrienoic acids" EXACT [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904

[Term]
id: CHEBI:22340
name: all-cis-7,1-,13-hexadecatrienoic acid
is_a: CHEBI:24545

[Term]
id: CHEBI:27105
name: tridecadienoic acid
synonym: "tridecadienoic acids" EXACT [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:15580
name: (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid
alt_id: CHEBI:10856
alt_id: CHEBI:180
alt_id: CHEBI:18541
def: "An epoxy monocarboxylic acid that has formula C16H26O3." []
synonym: "(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT [UniProt:]
synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(2E,6E)-10,11-Epoxy-3,7,11-trimethyltridecadienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate" EXACT [KEGG COMPOUND:]
synonym: "(2E,6E)-(10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZRJNVJQSPMQTQ-GJCPDXQQDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04834 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36024
is_a: CHEBI:23931


[Term]
id: CHEBI:25627
name: octadecadienoic acid
synonym: "octadecadienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:26764-25-0 "CAS Registry Number"
is_a: CHEBI:26208
is_a: CHEBI:15904

[Term]
id: CHEBI:17351
name: linoleic acid
alt_id: CHEBI:104398
alt_id: CHEBI:6479
alt_id: CHEBI:42395
alt_id: CHEBI:25047
def: "An unsaturated fatty acid, comprising an 18-carbon straight chain with two cis double bonds." []
synonym: "9Z,12Z-octadecadienoic acid" EXACT [LIPID MAPS:]
synonym: "(9Z,12Z)-octadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis,cis-linoleic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-Delta(9,12)-octadecadienoic acid" EXACT [ChemIDplus:]
synonym: "(9Z,12Z)-Octadecadienoic acid" EXACT [KEGG COMPOUND:]
synonym: "Linoleic acid" EXACT [KEGG COMPOUND:]
synonym: "9-cis,12-cis-Octadecadienoic acid" EXACT [KEGG COMPOUND:]
synonym: "LINOLEIC ACID" EXACT [MSDchem:]
synonym: "(Z,Z)-9,12-octadecadienoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYHQOLUKZRVURQ-BRJHQSCADI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60-33-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030120 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:60-33-3 "CAS Registry Number"
xref: Beilstein:1727101 "Beilstein Registry Number"
xref: CiteXplore:6205897 "PubMed citation"
xref: Gmelin:57557 "Gmelin Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
xref: KEGG COMPOUND:60-33-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01595 "KEGG COMPOUND"
xref: MSDchem:EIC "MSDchem"
is_a: CHEBI:25627
relationship: is_conjugate_acid_of CHEBI:30245

[Term]
id: CHEBI:28932
name: laetisaric acid
alt_id: CHEBI:6361
alt_id: CHEBI:20810
relationship: has_functional_parent CHEBI:17351
is_a: CHEBI:35868

[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: "(9Z,12Z)-(8R)-8-Hydroperoxyoctadeca-9,12-dienoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/[C@@H](CCCCCCC(O)=O)OO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGJSGXNKRWWCOQ-NGAMTPPSDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14831 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01040066 "LIPID MAPS instance"
is_a: CHEBI:36329
relationship: has_functional_parent CHEBI:17351
relationship: is_conjugate_acid_of CHEBI:58659

[Term]
id: CHEBI:15658
name: 7(S),8(S)-DiHODE
alt_id: CHEBI:267
alt_id: CHEBI:10944
def: "An octadecanoid that has formula C18H32O4." []
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" EXACT [KEGG COMPOUND:]
synonym: "(9Z,12Z)-(7S,8S)-Dihydroxyoctadeca-9,12-dienoate" EXACT [KEGG COMPOUND:]
synonym: "(7S,8S)-DiHODE" EXACT [KEGG COMPOUND:]
synonym: "(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid" RELATED [UniProt:]
synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/[C@H](O)[C@@H](O)CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMONGVDUESEHOK-GMPJRNQQDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050344 "LIPID MAPS instance"
xref: KEGG COMPOUND:C07354 "KEGG COMPOUND"
is_a: CHEBI:36326
relationship: has_functional_parent CHEBI:17351


[Term]
id: CHEBI:41509
name: cholesteryl linoleate
def: "A cholesteryl octadeca-9,12-dienoate that has formula C45H76O2." []
synonym: "CHOLESTERYL LINOLEATE" EXACT [MSDchem:]
synonym: "(3beta)-cholest-5-en-3-ol, (Z,Z)-9,12-octadecadienoate" EXACT [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" EXACT [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-ol, (9Z,12Z)-9,12-octadecadienoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAACPBBQTFFYQB-LJAITQKLBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2343143 "Beilstein Registry Number"
xref: ChemIDplus:604-33-1 "CAS Registry Number"
xref: LIPID MAPS:LMST01020008 "LIPID MAPS instance"
xref: MSDchem:CLL "MSDchem"
is_a: CHEBI:46903
relationship: has_functional_parent CHEBI:17351

[Term]
id: CHEBI:50097
name: 13-hydroperoxylinoleic acid
def: "A hydroperoxide that has formula C18H32O4." []
synonym: "13-Hpla" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,17-15u/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITZHGZMZQUJODL-BBHJJCAQDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34444-18-3 "CAS Registry Number"
xref: Beilstein:2278630 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17351
is_a: CHEBI:35923

[Term]
id: CHEBI:15657
name: (11S)-11-hydroperoxylinoleic acid
alt_id: CHEBI:266
alt_id: CHEBI:10943
def: "A HPODE that has formula C18H32O4." []
synonym: "(9Z,11S,12Z)-11-hydroperoxyoctadeca-9,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoate" EXACT [KEGG COMPOUND:]
synonym: "(9Z,12Z)-(11S)-11-Hydroperoxyoctadeca-9,12-dienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLWDMWAXENHPLY-CNBWZNJKDX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01040068 "LIPID MAPS instance"
xref: KEGG COMPOUND:C07338 "KEGG COMPOUND"
is_a: CHEBI:36329
relationship: has_functional_parent CHEBI:17351


[Term]
id: CHEBI:53722
name: linoleylanilide
def: "An amide conjugate of linoleic acid and aniline." []
synonym: "clinolamide" EXACT INN [ChemIDplus:]
synonym: "cis-9,cis-12-octadecadienoic acid anilide" EXACT [ChEBI:]
synonym: "(9Z,12Z)-N-cyclohexyloctadeca-9,12-dienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Linoleic acid cyclohexylamide" EXACT [ChemIDplus:]
synonym: "(9Z,12Z)-N-cyclohexyl-9,12-octadecadiensaeureamid" EXACT [ChemIDplus:]
synonym: "N-phenyllinolamide" EXACT [ChEBI:]
synonym: "Linolexamide" EXACT [ChemIDplus:]
synonym: "N-Cyclohexyllinoleamide" EXACT [ChemIDplus:]
synonym: "linoleic acid anilide" EXACT [ChEBI:]
synonym: "all-cis-9,12-octadecadienoic acid anilide" EXACT [ChEBI:]
synonym: "alpha-linoleic acid anilide" EXACT [ChEBI:]
synonym: "clinolamidum" EXACT INN [ChemIDplus:]
synonym: "(9Z,12Z)-N-phenyl-9,12-octadecadienamide" EXACT [ChEBI:]
synonym: "telfairic acid anilide" EXACT [ChEBI:]
synonym: "cis,cis-9,12-octadecadienoic acid anilide" EXACT [ChEBI:]
synonym: "cis,cis-linoleic acid anilide" EXACT [ChEBI:]
synonym: "linoleic anilide" EXACT [ChEBI:]
synonym: "cis-Delta9,12-octadecadienoic acid anilide" EXACT [ChEBI:]
synonym: "clinolamida" EXACT INN [ChemIDplus:]
synonym: "Clinolamide" EXACT [ChemIDplus:]
synonym: "C24H43NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/C\\C=C/CCCCCCCC(=O)NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFSPDNIHQQKLPZ-XHRLWDNGDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3207-50-9 "CAS Registry Number"
xref: CiteXplore:6205897 "PubMed citation"
xref: Beilstein:2702239 "Beilstein Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
is_a: CHEBI:13248
relationship: has_functional_parent CHEBI:17351

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXBZLJYQLHNONL-LOYOHVQTBN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11304127 "PubMed citation"
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:53758
relationship: has_functional_parent CHEBI:27432
relationship: has_functional_parent CHEBI:17351

[Term]
id: CHEBI:24993
name: laballenic acid
def: "An allenic fatty acid that has formula C18H32O2." []
synonym: "octadeca-5,6-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-octadecadienoic acid" EXACT [LIPID MAPS:]
synonym: "Laballensaeure" EXACT [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC=C=CCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXJXBVWHSBEPDQ-LILDFLRNCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1911935 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030320 "LIPID MAPS instance"
is_a: CHEBI:22355
is_a: CHEBI:25627

[Term]
id: CHEBI:38401
name: (R)-laballenic acid
def: "A laballenic acid that has formula C18H32O2." []
synonym: "(-)-laballenic acid" EXACT [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=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXJXBVWHSBEPDQ-VKDSSWMGDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4135449 "Beilstein Registry Number"
is_a: CHEBI:24993
relationship: is_enantiomer_of CHEBI:38402

[Term]
id: CHEBI:38402
name: (S)-laballenic acid
def: "A laballenic acid that has formula C18H32O2." []
synonym: "(5S)-octadeca-5,6-dienoic acid" EXACT [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCCCCC" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXJXBVWHSBEPDQ-HZFZDWCWDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24993
relationship: is_enantiomer_of CHEBI:38401

[Term]
id: CHEBI:36025
name: octadeca-9,11-dienoic acid
def: "An octadecadienoic acid that has formula C18H32O2." []
synonym: "9,11-octadecadienoic acid" EXACT [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-LILDFLRNCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25627
relationship: is_conjugate_acid_of CHEBI:38393

[Term]
id: CHEBI:32798
name: 9-cis,11-trans-octadecadienoic acid
alt_id: CHEBI:2339
alt_id: CHEBI:20825
def: "An octadeca-9,11-dienoic acid that has formula C18H32O2." []
synonym: "(9Z,11E)-octadeca-9,11-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,11E)-Octadecadienoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC\\C=C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBYXPOFIGCOSSB-DIZLFNLADQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726545 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030118 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04056 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:17539
is_a: CHEBI:36025

[Term]
id: CHEBI:19135
name: (13S)-12,13-epoxyoctadeca-9,11-dienoic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFVKKBAQVWQQHP-RAUYUUNWDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23931
relationship: has_functional_parent CHEBI:36025

[Term]
id: CHEBI:15654
name: (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic acid
alt_id: CHEBI:263
alt_id: CHEBI:18618
alt_id: CHEBI:10940
def: "A (13S)-12,13-epoxyoctadeca-9,11-dienoic acid that has formula C18H30O3." []
synonym: "(9Z)-11-[(3S)-3-pentyloxiran-2-ylidene]undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoate" EXACT [KEGG COMPOUND:]
synonym: "13(S)-EOD" EXACT [KEGG COMPOUND:]
synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(9Z, 13S)-12,13-epoxyoctadeca-9,11-dienoic acid" EXACT [UniProt:]
synonym: "C18H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC[C@@H]1O\\C1=C/C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFVKKBAQVWQQHP-XUYSKHMNDU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA02000023 "LIPID MAPS instance"
xref: LIPID MAPS:LMFA01070015 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04594 "KEGG COMPOUND"
is_a: CHEBI:19135

relationship: is_conjugate_acid_of CHEBI:18617

[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: "A HPODE that has formula C18H32O4." []
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" EXACT [KEGG COMPOUND:]
synonym: "13S-Hydroperoxy-9Z,11E-octadecadienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDSRHVWSAMTSSN-MUXHCHIXDL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01040001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04717 "KEGG COMPOUND"
xref: KEGG COMPOUND:33964-75-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36025
is_a: CHEBI:36329


[Term]
id: CHEBI:36331
name: octadeca-10,12-dienoic acid
def: "An octadecadienoic acid that has formula C18H32O2." []
synonym: "octadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10,12-octadecadienoic acid" EXACT [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCC(O)=O)=CC([H])=CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKJZMAHZJGSBKD-LILDFLRNCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25627

[Term]
id: CHEBI:44526
name: (10E,12Z)-octadeca-10,12-dienoic acid
alt_id: CHEBI:38395
alt_id: CHEBI:44522
def: "An octadeca-10,12-dienoic acid that has formula C18H32O2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKJZMAHZJGSBKD-RJZCTWRVDN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030125 "LIPID MAPS instance"
xref: MSDchem:ODD "MSDchem"
is_a: CHEBI:36331

[Term]
id: CHEBI:34498
name: 9(S)-HPODE
def: "A HPODE that has formula C18H32O4." []
synonym: "9(S)-HPODE" EXACT [KEGG COMPOUND:]
synonym: "(10E,12Z)-(9S)-9-Hydroperoxyoctadeca-10,12-dienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(9S,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9(S)-HPOD" EXACT [KEGG COMPOUND:]
synonym: "C18H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C=C/[C@H](CCCCCCCC(O)=O)OO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGUNZIWGNMQSBM-VNKZIOKTDH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA02000012 "LIPID MAPS instance"
xref: KEGG COMPOUND:29774-12-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14827 "KEGG COMPOUND"
is_a: CHEBI:36329
relationship: has_functional_parent CHEBI:44526

[Term]
id: CHEBI:25635
name: octadecenynoic acid
synonym: "octadecenynoic acids" EXACT [ChEBI:]
is_a: CHEBI:26208
is_a: CHEBI:15904
is_a: CHEBI:25380

[Term]
id: CHEBI:16423
name: crepenynic acid
alt_id: CHEBI:3913
alt_id: CHEBI:3912
alt_id: CHEBI:23407
def: "An octadecenynoic acid that has formula C18H30O2." []
synonym: "(9Z)-octadec-9-en-12-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-9-Octadecen-12-ynoic acid" EXACT [ChemIDplus:]
synonym: "Crepenynic acid" EXACT [KEGG COMPOUND:]
synonym: "(Z)-9-Octadecen-12-ynoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC#CC\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAOSKFBYQJLQOS-LWWBXSLRDV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030742 "LIPID MAPS instance"
xref: ChemIDplus:2277-31-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07289 "KEGG COMPOUND"
xref: KEGG COMPOUND:2277-31-8 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:14030
is_a: CHEBI:25635

[Term]
id: CHEBI:36034
name: octadecynoic acid
synonym: "octadecynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:15904

[Term]
id: CHEBI:28801
name: stearolic acid
alt_id: CHEBI:20840
alt_id: CHEBI:9255
alt_id: CHEBI:584074
def: "An octadecynoic acid that has formula C18H32O2." []
synonym: "9-octadecynoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(9)-octadecynoic acid" EXACT [ChEBI:]
synonym: "octadec-9-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stearolic acid" EXACT [KEGG COMPOUND:]
synonym: "9-Stearolic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H32O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC#CCCCCCCCC(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGTIBVZDHOMOKC-LILDFLRNCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1786634 "Beilstein Registry Number"
xref: ChemIDplus:506-24-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030455 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:506-24-1 "CAS Registry Number"
xref: KEGG COMPOUND:506-24-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08459 "KEGG COMPOUND"
is_a: CHEBI:36034
is_a: CHEBI:25380

[Term]
id: CHEBI:38362
name: tariric acid
alt_id: CHEBI:545183
def: "An octadecynoic acid that has formula C18H32O2." []
synonym: "octadec-6-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-octadecynoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(6)-octadecynoic acid" EXACT [ChEBI:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC#CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVZXZHWIIXHZOB-LILDFLRNCD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030453 "LIPID MAPS instance"
xref: Beilstein:1726530 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:544-74-1 "CAS Registry Number"
is_a: CHEBI:36034

[Term]
id: CHEBI:38394
name: octadec-11-ynoic acid
def: "An octadecynoic acid that has formula C18H32O2." []
synonym: "11-octadecynoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "octadec-11-ynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H32O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC#CCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDRONPBCNLMFBT-LILDFLRNCA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:19220-40-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030569 "LIPID MAPS instance"
is_a: CHEBI:36034

[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:15904

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDTZLVAIDUPJHK-NDKGDYFDCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36971

[Term]
id: CHEBI:36969
name: farnesoic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJHFZYAELPOJIV-WYUMXYHSCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7548-13-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36972

[Term]
id: CHEBI:28562
name: farnesoyl-CoA
alt_id: CHEBI:24015
alt_id: CHEBI:4979
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38-39,49-50,52,54H,37H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJFLTPJLELNRAZ-QVXOFCLQDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02030 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36969
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:42504
name: pentadecanoic acid
alt_id: CHEBI:602465
alt_id: CHEBI:39108
alt_id: CHEBI:546431
alt_id: CHEBI:42502
def: "A straight-chain saturated fatty acid that has formula C15H30O2." []
synonym: "pentadecylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "n-pentadecanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pentadecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PENTADECANOIC ACID" EXACT [MSDchem:]
synonym: "C15H30O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQEPLUUGTLDZJY-WYUMXYHSCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1773831 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01010015 "LIPID MAPS instance"
xref: ChemIDplus:1002-84-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1002-84-2 "CAS Registry Number"
xref: MSDchem:F15 "MSDchem"
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:219
alt_id: CHEBI:10893
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" EXACT [KEGG COMPOUND:]
synonym: "C17H30O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC[C@H](C(O)=O)[C@@](O)(CCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFOFNCNFUGQWTO-KBNUSTNZDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04529 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:42504
is_a: CHEBI:27093


[Term]
id: CHEBI:45919
name: tridecanoic acid
alt_id: CHEBI:45916
alt_id: CHEBI:39247
alt_id: CHEBI:278482
def: "A straight-chain saturated fatty acid that has formula C13H26O2." []
synonym: "N-TRIDECANOIC ACID" EXACT [MSDchem:]
synonym: "tridecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "tridecylic acid" EXACT [ChemIDplus:]
synonym: "n-tridecanoic acid" EXACT [ChemIDplus:]
synonym: "C13H26O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZHOJFHSIKHZHA-YHMJCDSICQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:508317 "Beilstein Registry Number"
xref: MSDchem:TDA "MSDchem"
xref: ChemIDplus:638-53-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010013 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:638-53-9 "CAS Registry Number"
is_a: CHEBI:15904
is_a: CHEBI:39418

[Term]
id: CHEBI:32385
name: mycomycin
def: "A long-chain fatty acid that has formula C13H10O2." []
synonym: "antiblastin" EXACT [ChemIDplus:]
synonym: "(3E,5Z)-trideca-3,5,7,8-tetraene-10,12-diynoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C\\C=C\\C=C/C=C=CC#CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APNPVBXEWGCCLU-NTHZCAHPDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:544-51-4 "CAS Registry Number"
xref: Beilstein:1708048 "Beilstein Registry Number"
is_a: CHEBI:15904

[Term]
id: CHEBI:26607
name: saturated fatty acid
synonym: "saturated fatty acid" EXACT [ChEBI:]
synonym: "saturated fatty acids" EXACT [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:8504
name: prostanoic acid
def: "A saturated fatty acid that has formula C20H38O2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGJJROVFWIXTPA-HKPXVOQADS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5744307 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03010000 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02064 "KEGG COMPOUND"
is_a: CHEBI:26607

[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:]
xref: LIPID MAPS:LMFA0301 "LIPID MAPS class"
xref: ChemIDplus:11000-26-3 "CAS Registry Number"
is_a: CHEBI:26347
relationship: has_functional_parent CHEBI:8504

[Term]
id: CHEBI:26334
name: prostaglandins A
synonym: "PGA" RELATED [ChEBI:]
synonym: "[*][C@@H]1[C@@H]([*])C=CC1=O" EXACT 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" EXACT [ChEBI:]
synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-10,13-dienoic acid" EXACT [UniProt:]
synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-10,13-dienoate" EXACT [KEGG COMPOUND:]
synonym: "Prostaglandin A1" EXACT [KEGG COMPOUND:]
synonym: "PGA1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGKHCLZFGPIKKU-WMTZLNFCDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14152-28-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010005 "LIPID MAPS instance"
xref: KEGG COMPOUND:14152-28-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04685 "KEGG COMPOUND"
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)" EXACT [ChemIDplus:]
synonym: "(15S)-PGA2" EXACT [ChemIDplus:]
synonym: "5,6-cis-PGA2" EXACT [ChemIDplus:]
synonym: "(5Z,13E,15S)-15-hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(15S)-Prostaglandin A2" EXACT [ChemIDplus:]
synonym: "Prostaglandin A2" EXACT [KEGG COMPOUND:]
synonym: "PGA2" EXACT [KEGG COMPOUND:]
synonym: "Medullin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYHXHCUNDDAEOZ-VULITISFDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010035 "LIPID MAPS instance"
xref: ChemIDplus:13345-50-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05953 "KEGG COMPOUND"
is_a: CHEBI:26334

[Term]
id: CHEBI:26335
name: prostaglandins B
synonym: "PGB" EXACT [ChEBI:]
synonym: "[*]C1=C([*])CCC1=O" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBHMPNRDOVPQIN-MGZSWRILDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13345-51-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010131 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00959 "KEGG COMPOUND"
xref: KEGG COMPOUND:13345-51-2 "CAS Registry Number"
is_a: CHEBI:26335

[Term]
id: CHEBI:28099
name: prostaglandin B2
alt_id: CHEBI:26317
alt_id: CHEBI:8507
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRFXRIUZNKLRHM-OEBAXYBJDK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010018 "LIPID MAPS instance"
xref: ChemIDplus:13367-85-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05954 "KEGG COMPOUND"
is_a: CHEBI:26335

[Term]
id: CHEBI:26336
name: prostaglandins C
synonym: "PGC" EXACT [ChEBI:]
synonym: "[*][C@H]1C(=O)CC=C1[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15546
name: prostaglandin C1
alt_id: CHEBI:26318
alt_id: CHEBI:10822
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" EXACT [ChEBI:]
synonym: "(13E)-(15S)-15-hydroxy-9-oxoprosta-11,13-dienoic acid" EXACT [UniProt:]
synonym: "(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUIBPGHAXSCVRF-UXXZAHNSDJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010160 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04686 "KEGG COMPOUND"
xref: KEGG COMPOUND:35687-86-6 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:57399
is_a: CHEBI:26336

[Term]
id: CHEBI:27555
name: prostaglandin C2
alt_id: CHEBI:26319
alt_id: CHEBI:8508
def: "A prostaglandins C that has formula C20H30O4." []
synonym: "Prostaglandin C2" EXACT [KEGG COMPOUND:]
synonym: "PGC2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMBOTAQMTNMTBD-KKVRAGGJDO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010133 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05955 "KEGG COMPOUND"
is_a: CHEBI:26336

[Term]
id: CHEBI:26337
name: prostaglandins D
synonym: "PGD" EXACT [ChEBI:]
synonym: "O[C@H]1CC(=O)[C@H]([*])[C@H]1[*]" EXACT 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" EXACT [ChemIDplus:]
synonym: "PGD1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIMMACURCPXICP-ILERUZEADN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010049 "LIPID MAPS instance"
xref: ChemIDplus:17968-82-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06438 "KEGG COMPOUND"
xref: KEGG COMPOUND:17968-82-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGD2" EXACT [ChEBI:]
synonym: "prostaglandin D2" EXACT [UniProt:]
synonym: "(5Z,13E)-(15S)-9alpha,15-Dihydroxy-11-oxoprosta-5,13-dienoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHMBVRSPMRCCGG-PGEAAQQGDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010004 "LIPID MAPS instance"
xref: ChemIDplus:41598-07-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00696 "KEGG COMPOUND"
xref: KEGG COMPOUND:41598-07-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "9-Deoxy-delta-9-pgd2" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQOQENZZLBSFKO-GCBZVIIJDC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010019 "LIPID MAPS instance"
xref: ChemIDplus:60203-57-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05957 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15555
is_a: CHEBI:26346

[Term]
id: CHEBI:34159
name: 15-deoxy-Delta(12,14)-prostaglandin J2
alt_id: CHEBI:616370
synonym: "15-Deoxy-delta-12,14-prostaglandin J2" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "15-Deoxy-PGJ2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHRUMKCAEVRUBK-KBXVTTGRDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14717 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03010021 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:27485

[Term]
id: CHEBI:28130
name: 13,14-dihydro-Delta(12)-prostaglandin J2
alt_id: CHEBI:23604
alt_id: CHEBI:607728
alt_id: CHEBI:10537
synonym: "9-Deoxy-delta(9), delta(12)-13,14-dihydroprostaglandin D2" EXACT [ChemIDplus:]
synonym: "Dddd-PGD2" EXACT [ChemIDplus:]
synonym: "delta-12-PGJ2" EXACT [LIPID MAPS:]
synonym: "9-Deoxy-9,10-didehydro-12,13-didehydro-13,14-dihydroprostaglandin D2" EXACT [ChemIDplus:]
synonym: "delta(12)-PGJ2" EXACT [ChemIDplus:]
synonym: "9-Deoxy-delta(9,12)-13,14-dihydro PGD2" EXACT [ChemIDplus:]
synonym: "(5Z,12E,15S)-15-hydroxy-11-oxoprosta-5,9,12-trien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-12-PGJ2" EXACT [KEGG COMPOUND:]
synonym: "delta-12-Prostaglandin J2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUXFWOHFPFBNEJ-VVBKFOBYDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87893-54-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010020 "LIPID MAPS instance"
xref: KEGG COMPOUND:87893-54-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05958 "KEGG COMPOUND"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:22587
relationship: has_functional_parent CHEBI:27485

[Term]
id: CHEBI:15557
name: 15-dehydro-prostaglandin D2
alt_id: CHEBI:249
alt_id: CHEBI:10919
alt_id: CHEBI:18592
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" EXACT [ChEBI:]
synonym: "(5Z,13E)-9alpha-Hydroxy-11,15-dioxoprosta-5,13-dienoate" EXACT [KEGG COMPOUND:]
synonym: "15-dehydro-prostaglandin D2" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEQAHADLFLAPQL-JBMUWEKZDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04758 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15555
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANOICLBSJIMQTA-XOBGYGJIDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13802 "KEGG COMPOUND"
xref: ChemIDplus:71902-47-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010142 "LIPID MAPS instance"
is_a: CHEBI:26337

[Term]
id: CHEBI:26338
name: prostaglandins E
synonym: "PGE" EXACT [ChEBI:]
synonym: "O[C@@H]1CC(=O)[C@H]([*])[C@H]1[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15551
name: prostaglandin E2
alt_id: CHEBI:10911
alt_id: CHEBI:114125
alt_id: CHEBI:10910
alt_id: CHEBI:8512
alt_id: CHEBI:26323
def: "A prostaglandins E that has formula C20H32O5." []
synonym: "(15S)-prostaglandin E2" EXACT [ChemIDplus:]
synonym: "(5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dinoprostonum" EXACT INN [ChemIDplus:]
synonym: "Cervidil" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "(E,Z)-(1R,2R,3R)-7-(3-Hydroxy-2-((3S)-(3-hydroxy-1-octenyl))-5-oxocyclopentyl)-5-heptenoic acid" EXACT [ChemIDplus:]
synonym: "Propess" EXACT BRAND_NAME [DrugBank:]
synonym: "dinoprostone" EXACT INN [KEGG DRUG:]
synonym: "PGE2" EXACT [ChemIDplus:]
synonym: "dinoprostona" EXACT INN [ChemIDplus:]
synonym: "(5Z,11alpha,13E,15S)-11,15-dihydroxy-9-oxoprosta-5,13-dien-1-oic acid" EXACT [ChemIDplus:]
synonym: "Dinoproston" EXACT [ChemIDplus:]
synonym: "Prostin E2" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Prepidil" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" EXACT [KEGG COMPOUND:]
synonym: "Prostaglandin E2" EXACT [KEGG COMPOUND:]
synonym: "Dinoprostone" EXACT [KEGG COMPOUND:]
synonym: "(5Z,13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprosta-5,13-dienoate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEYBRNLFEZDVAW-BYBMZJNJDB" EXACT InChIKey [ChEBI:]
xref: Patent:US3598858 "Patent"
xref: DrugBank:DB00917 "DrugBank"
xref: KEGG DRUG:D00079 "KEGG DRUG"
xref: Patent:NL6505799 "Patent"
xref: LIPID MAPS:LMFA03010003 "LIPID MAPS instance"
xref: Patent:GB851827 "Patent"
xref: Patent:DE2011969 "Patent"
xref: ChemIDplus:363-24-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00584 "KEGG COMPOUND"
xref: KEGG COMPOUND:363-24-6 "CAS Registry Number"
xref: Beilstein:2224724 "Beilstein Registry Number"
relationship: has_role CHEBI:36063
is_a: CHEBI:26338

[Term]
id: CHEBI:15547
name: 15-dehydro-prostaglandin E2
alt_id: CHEBI:10908
alt_id: CHEBI:10917
alt_id: CHEBI:247
alt_id: CHEBI:18588
alt_id: CHEBI:243
def: "A prostaglandins E that has formula C20H30O5." []
synonym: "15-Ketoprostaglandin E2" EXACT [ChemIDplus:]
synonym: "15-deoxy-15-oxo-prostaglandin E2" EXACT [ChEBI:]
synonym: "15-Keto-PGE2" EXACT [LIPID MAPS:]
synonym: "15-Oxo-PGE2" EXACT [ChemIDplus:]
synonym: "15-Keto-prostaglandin E2" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprosta-13-enoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRTJDWROBKPZNV-YRSJSCFZDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26441-05-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010030 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04707 "KEGG COMPOUND"
xref: KEGG COMPOUND:C04743 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15551
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:244
alt_id: CHEBI:10909
def: "The 13,14-dihydro derivative of 15-oxo-prostaglandin E2." []
synonym: "13,14-Dihydro-15-keto-PGE2" EXACT [ChemIDplus:]
synonym: "15-Keto-13,14-dihydroprostaglandin E2" EXACT [ChemIDplus:]
synonym: "13,14-Dihydro-15-ketoprostaglandin E2" EXACT [ChemIDplus:]
synonym: "PGEM" EXACT [ChemIDplus:]
synonym: "KH(2)PGE(2)" EXACT [ChemIDplus:]
synonym: "15-Keto-13,14-dihydro-PGE2" EXACT [ChemIDplus:]
synonym: "13,14-dihydro-15-keto-PGE2" EXACT [LIPID MAPS:]
synonym: "(5Z)-11alpha-hydroxy-9,15-dioxoprost-5-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z)-(15S)-11alpha-Hydroxy-9,15-dioxoprostanoate" EXACT [KEGG COMPOUND:]
synonym: "13,14-dihydro-15-oxo-prostaglandin E2" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUJMXIQZWPZMNQ-RZVJWOFSDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:363-23-5 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010031 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04671 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15551
relationship: is_conjugate_acid_of CHEBI:57402
is_a: CHEBI:26338

[Term]
id: CHEBI:28031
name: prostaglandin E3
alt_id: CHEBI:8513
alt_id: CHEBI:26324
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" EXACT [ChemIDplus:]
synonym: "9-oxo-11R,15S-dihydroxy-5Z,13E,17Z-prostatrienoic acid" EXACT [LIPID MAPS:]
synonym: "(5Z,11alpha,13E,15S,17Z)-11,15-dihydroxy-9-oxoprosta-5,13,17-trien-1-oic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBOMORHDRONZRN-GYTCPZBADN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:802-31-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010135 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06439 "KEGG COMPOUND"
xref: Beilstein:2899956 "Beilstein Registry Number"
is_a: CHEBI:26338

[Term]
id: CHEBI:15544
name: prostaglandin E1
alt_id: CHEBI:142
alt_id: CHEBI:10820
alt_id: CHEBI:26322
alt_id: CHEBI:108130
def: "A prostaglandins E that has formula C20H34O5." []
synonym: "Prostin VR" EXACT BRAND_NAME [DrugBank:]
synonym: "11alpha,15alpha-dihydroxy-9-oxo-13-trans-prostenoic acid" EXACT [ChemIDplus:]
synonym: "alprostadil" EXACT INN [WHO MedNet:]
synonym: "PGE-1" EXACT [ChemIDplus:]
synonym: "(11alpha,13E,15S)-11,15-dihydroxy-9-oxoprost-13-en-1-oic acid" EXACT [ChemIDplus:]
synonym: "alprostadil" EXACT INN [KEGG DRUG:]
synonym: "(13E,15S)-11alpha,15-dihydroxy-9-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alprostadilum" EXACT INN [ChemIDplus:]
synonym: "Muse" EXACT BRAND_NAME [DrugBank:]
synonym: "PGE1" EXACT [ChEBI:]
synonym: "Befar" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Edex" EXACT BRAND_NAME [DrugBank:]
synonym: "Caverject" EXACT BRAND_NAME [DrugBank:]
synonym: "(13E)-(15S)-11alpha,15-Dihydroxy-9-oxoprost-13-enoate" EXACT [KEGG COMPOUND:]
synonym: "Prostaglandin E1" EXACT [KEGG COMPOUND:]
synonym: "Alprostadil" EXACT [KEGG COMPOUND:]
synonym: "prostaglandin E1" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMVPRGQOIOIIMI-IJVTXSQGDV" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00770 "DrugBank"
xref: ChemIDplus:745-65-3 "CAS Registry Number"
xref: Beilstein:2061617 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03010134 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04741 "KEGG COMPOUND"
xref: KEGG COMPOUND:745-65-3 "CAS Registry Number"
xref: KEGG DRUG:D00180 "KEGG DRUG"
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
alt_id: CHEBI:331207
synonym: "6-Ketoprostaglandin E1" EXACT [ChemIDplus:]
synonym: "6-Oxoprostaglandin E1" EXACT [ChemIDplus:]
synonym: "6-Oxo-PGE1" EXACT [ChemIDplus:]
synonym: "(13E,15S)-11alpha,15-dihydroxy-6,9-dioxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Keto-prostaglandin E1" EXACT [KEGG COMPOUND:]
synonym: "6-Keto-PGE1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROUDCKODIMKLNO-QZJKVXLTDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67786-53-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010012 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05962 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15544

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXPBDCBTMSKCKZ-JTEXPYKADQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010146 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04654 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15544
relationship: is_conjugate_acid_of CHEBI:57401
is_a: CHEBI:26338

[Term]
id: CHEBI:26340
name: prostaglandins F
synonym: "PGF" EXACT [ChEBI:]
synonym: "OC1C[C@@H](O)[C@H]([*])[C@H]1[*]" EXACT 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[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:26340

[Term]
id: CHEBI:15553
name: prostaglandin F2alpha
alt_id: CHEBI:155033
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" EXACT [ChemIDplus:]
synonym: "l-PGF2-alpha" EXACT [ChemIDplus:]
synonym: "PGF2alpha" EXACT [ChEBI:]
synonym: "9a,11a-PGF2" EXACT [KEGG COMPOUND:]
synonym: "Amoglandin" EXACT [KEGG COMPOUND:]
synonym: "Prostaglandin F2a" EXACT [KEGG COMPOUND:]
synonym: "Prostaglandin F2alpha" EXACT [KEGG COMPOUND:]
synonym: "(5Z,13E)-(15S)-9alpha,11alpha,15-Trihydroxyprosta-5,13-dienoate" EXACT [KEGG COMPOUND:]
synonym: "(+)-Prostaglandin F2a" EXACT [KEGG COMPOUND:]
synonym: "Enzaprost" EXACT [KEGG COMPOUND:]
synonym: "Enzaprost F" EXACT [KEGG COMPOUND:]
synonym: "PGF2a" EXACT [KEGG COMPOUND:]
synonym: "Protamodin" EXACT [KEGG COMPOUND:]
synonym: "Dinoprost" EXACT [KEGG COMPOUND:]
synonym: "Prostin F 2 alpha" EXACT [KEGG COMPOUND:]
synonym: "9,11,15-Trihydroxy-(5Z,9a,11a,13E,15S)-prosta-5,13-dien-1-oic acid" EXACT [KEGG COMPOUND:]
synonym: "Panacelan" EXACT [KEGG COMPOUND:]
synonym: "7-[3,5-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl]-5-heptenoic acid" EXACT [KEGG COMPOUND:]
synonym: "Cyclosin" EXACT [KEGG COMPOUND:]
synonym: "U 14583" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-VNPGCWOVDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2225571 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03010002 "LIPID MAPS instance"
xref: KEGG COMPOUND:551-11-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00639 "KEGG COMPOUND"
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
synonym: "(5Z,13E,15S)-9alpha,11beta,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11beta-PGF2alpha" EXACT [LIPID MAPS:]
synonym: "11-epi-Prostaglandin F2a" EXACT [KEGG COMPOUND:]
synonym: "11-epi-Prostaglandin F2alpha" EXACT [KEGG COMPOUND:]
synonym: "11-epi-PGF2alpha" EXACT [KEGG COMPOUND:]
synonym: "11-epi-PGF2a" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-NUZLDBIKDL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010036 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05959 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15553

[Term]
id: CHEBI:28442
name: 15-oxo-prostaglandin F2alpha
alt_id: CHEBI:19154
alt_id: CHEBI:760
synonym: "(5Z,13E)-9alpha,11alpha-dihydroxy-15-oxoprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-Ketoprostaglandin F2alpha" EXACT [ChemIDplus:]
synonym: "15-Keto-prostaglandin F2alpha" EXACT [KEGG COMPOUND:]
synonym: "15-Keto-PGF2alpha" EXACT [KEGG COMPOUND:]
synonym: "15-Keto-PGF2a" EXACT [KEGG COMPOUND:]
synonym: "15-Keto-prostaglandin F2a" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOLJEILMPWPILA-FJQKWVOCDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010026 "LIPID MAPS instance"
xref: ChemIDplus:35850-13-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05960 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15553

[Term]
id: CHEBI:34505
name: 8-epi-prostaglandin F2alpha
synonym: "8-Epiprostaglandin F2alpha" EXACT [ChemIDplus:]
synonym: "8-epi-PGF2alpha" EXACT [ChemIDplus:]
synonym: "(5Z,13E,15S)-9alpha,11alpha,15-trihydroxy-8beta-prosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,11,15-Trihydroxy-prosta-5,13-dien-1-oic acid" EXACT [KEGG COMPOUND:]
synonym: "8-Isoprostaglandin F2alpha" EXACT [KEGG COMPOUND:]
synonym: "8-Epi-prostaglandin F2alpha" EXACT [ChemIDplus:]
synonym: "8-Isoprostane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-HEBVJMDSDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27415-26-5 "CAS Registry Number"
xref: LIPID MAPS:LMFA03110001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C13809 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15553

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDKLJIUIJUVJNR-DZERQQBDDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03110010 "LIPID MAPS instance"
xref: KEGG COMPOUND:221664-05-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14794 "KEGG COMPOUND"
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" EXACT [LIPID MAPS:]
synonym: "PGF2alpha-EA" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCVCLIRZZCGEMU-YHGQSBAMDC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010075 "LIPID MAPS instance"
xref: CiteXplore:16150817 "PubMed citation"
xref: Beilstein:10126778 "Beilstein Registry Number"
xref: CiteXplore:18006499 "PubMed citation"
is_a: CHEBI:52640
is_a: CHEBI:36066
relationship: has_functional_parent CHEBI:15553

[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: "Carboprost" EXACT [KEGG COMPOUND:]
synonym: "(15S)-15-methyl-PGF2alpha" EXACT [ChemIDplus:]
synonym: "15(S)-15-methyl-PGF2alpha" EXACT [ChemIDplus:]
synonym: "15(S)-15-methylprostaglandin F2alpha" EXACT [ChemIDplus:]
synonym: "carboprostum" EXACT INN [ChemIDplus:]
synonym: "carboprost" RELATED INN [ChemIDplus:]
synonym: "(15S)-15-methylprostaglandin F2alpha" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLJKPYFALUEJCK-AAIPNVMHDP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00429 "DrugBank"
xref: KEGG DRUG:D02343 "KEGG DRUG"
xref: Beilstein:2949991 "Beilstein Registry Number"
xref: ChemIDplus:35700-23-3 "CAS Registry Number"
xref: Patent:US3728382 "Patent"
xref: KEGG COMPOUND:C06872 "KEGG COMPOUND"
xref: Patent:DE2121980 "Patent"
xref: KEGG COMPOUND:35700-23-3 "CAS Registry Number"
is_a: CHEBI:35868
relationship: has_functional_parent CHEBI:15553
relationship: has_role CHEBI:36063
relationship: has_role CHEBI:50691
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAKGBZWJAIABSY-BBPSGZKEDK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010138 "LIPID MAPS instance"
xref: ChemIDplus:745-64-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06476 "KEGG COMPOUND"
is_a: CHEBI:36066

[Term]
id: CHEBI:28852
name: prostaglandin F1alpha
alt_id: CHEBI:26325
alt_id: CHEBI:8515
synonym: "PGF 1-alpha" EXACT [ChemIDplus:]
synonym: "Prostaglandin F1" EXACT [ChemIDplus:]
synonym: "Prostaglandin f1-alpha" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZUXGQBLFALXCR-SCKYMHSTDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:745-62-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010137 "LIPID MAPS instance"
xref: KEGG COMPOUND:745-62-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06475 "KEGG COMPOUND"
is_a: CHEBI:36066

[Term]
id: CHEBI:28158
name: 6-oxo-prostaglandin F1alpha
alt_id: CHEBI:20736
alt_id: CHEBI:2205
synonym: "6-Oxoprostaglandin F1alpha" EXACT [ChemIDplus:]
synonym: "(13E,15S)-9alpha,11alpha,15-trihydroxy-6-oxoprost-13-en-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Ketoprostaglandin F1alpha" EXACT [ChemIDplus:]
synonym: "6-Oxo-PGF1alpha" EXACT [ChemIDplus:]
synonym: "6-Keto-prostaglandin F1a" EXACT [KEGG COMPOUND:]
synonym: "6-Keto-PGF1alpha" EXACT [KEGG COMPOUND:]
synonym: "6-Keto-PGF1a" EXACT [KEGG COMPOUND:]
synonym: "6-Keto-prostaglandin F1alpha" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFGOFTHODYBSGM-JOEXRNGODA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010001 "LIPID MAPS instance"
xref: ChemIDplus:58962-34-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05961 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28852

[Term]
id: CHEBI:34229
name: 2,3-dinor-8-epi-prostaglandin F1alpha
synonym: "2,3-Dinor-8-iso PGF1alpha" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dinor-8-iso prostaglandin F1alpha" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHHYJZGDOMKLEE-DNASCMOXDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010154 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14795 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28852

[Term]
id: CHEBI:36067
name: prostaglandins Fbeta
synonym: "O[C@@H]1C[C@@H](O)[C@H]([*])[C@H]1[*]" EXACT 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" EXACT [ChemIDplus:]
synonym: "(5Z,13E,15S)-9beta,11alpha,15-trihydroxyprosta-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGF2beta" EXACT [LIPID MAPS:]
synonym: "Prostaglandin F2beta" EXACT [KEGG COMPOUND:]
synonym: "5-Heptenoic acid, 7-[3,5-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl]-, stereoisomer" EXACT [KEGG COMPOUND:]
synonym: "Prostaglandin F2b" EXACT [KEGG COMPOUND:]
synonym: "9beta,11alpha-PGF2a" EXACT [KEGG COMPOUND:]
synonym: "Prosta-5,13-dien-1-oic acid, 9,11,15-trihydroxy-,(5Z,9beta,11alpha,13E,15S)-" EXACT [KEGG COMPOUND:]
synonym: "PGF2b" EXACT [KEGG COMPOUND:]
synonym: "PGF2beta" EXACT [KEGG COMPOUND:]
synonym: "9beta,11alpha-PGF2alpha" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXGPLTODNUVGFL-BJGYHLFTDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4510-16-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010025 "LIPID MAPS instance"
xref: KEGG COMPOUND:4510-16-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02314 "KEGG COMPOUND"
is_a: CHEBI:36067

[Term]
id: CHEBI:26343
name: prostaglandins G
synonym: "PGG" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGUKUZOVHSFKPH-YXOZJSHRDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51982-36-6 "CAS Registry Number"
xref: LIPID MAPS:LMFA03010009 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05956 "KEGG COMPOUND"
is_a: CHEBI:26343

[Term]
id: CHEBI:26344
name: prostaglandins H
synonym: "PGH" EXACT [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:14909
alt_id: CHEBI:8520
alt_id: CHEBI:10914
alt_id: CHEBI:26330
def: "A prostaglandins H that has formula C20H32O5." []
synonym: "PGH2" EXACT [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" EXACT [ChemIDplus:]
synonym: "9,11-Epoxymethano-pgh2" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIBNHAJFJUQSRA-IRKHKDSVDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1598632 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03010010 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00427 "KEGG COMPOUND"
xref: KEGG COMPOUND:42935-17-1 "CAS Registry Number"
xref: ChemIDplus:42935-17-1 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:57405
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: "(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOUQZQORWGWEFM-YHGQSBAMDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52640
relationship: has_functional_parent CHEBI:15554
is_a: CHEBI:26344

[Term]
id: CHEBI:26345
name: prostaglandins I
synonym: "PGI" EXACT [ChEBI:]
synonym: "[H][C@]12C[C@@H](O)[C@H]([*])[C@@]1([H])CC([*])O2" EXACT SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:15552
name: prostaglandin I2
alt_id: CHEBI:245
alt_id: CHEBI:10912
alt_id: CHEBI:26331
alt_id: CHEBI:275331
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" EXACT [ChemIDplus:]
synonym: "(5Z,13E,15S)-6,9alpha-epoxy-11alpha,15-dihydroxyprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PGX" EXACT [ChemIDplus:]
synonym: "Vasocyclin" EXACT [ChemIDplus:]
synonym: "PGI2" EXACT [ChEBI:]
synonym: "prostaglandin X" EXACT [ChemIDplus:]
synonym: "Flolan" EXACT [ChemIDplus:]
synonym: "(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate" EXACT [KEGG COMPOUND:]
synonym: "PGI2" EXACT [KEGG COMPOUND:]
synonym: "Prostacyclin" EXACT [KEGG COMPOUND:]
synonym: "Epoprostenol" EXACT [KEGG COMPOUND:]
synonym: "Prostaglandin I2" EXACT [KEGG COMPOUND:]
synonym: "prostaglandin I2" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAQKFAOMNZTLHT-MVMWDFMBDN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03010087 "LIPID MAPS instance"
xref: ChemIDplus:1690090 "Beilstein Registry Number"
xref: KEGG COMPOUND:35121-78-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01312 "KEGG COMPOUND"
xref: ChemIDplus:35121-78-9 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "15-keto PGI2" EXACT [ChEBI:]
synonym: "(5Z,13E)-6,9alpha-epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-Keto-pgi2" EXACT [ChemIDplus:]
synonym: "15-deoxy-15-oxo-prostaglandin I2" EXACT [ChEBI:]
synonym: "(5Z,13E)-6,9alpha-Epoxy-11alpha-hydroxy-15-oxoprosta-5,13-dienoate" EXACT [KEGG COMPOUND:]
synonym: "15-dehydro-prostaglandin I2" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCLHGWBUIYKBPM-ADILYZJJDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100311-07-7 "CAS Registry Number"
xref: KEGG COMPOUND:C04835 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15552
relationship: is_conjugate_acid_of CHEBI:57407
is_a: CHEBI:26345

[Term]
id: CHEBI:26346
name: prostaglandins J
synonym: "PGJ" EXACT [ChEBI:]
synonym: "[*][C@H]1C=CC(=O)[C@@H]1[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:26333

[Term]
id: CHEBI:39418
name: straight-chain saturated fatty acid
def: "Saturated fatty acids without any carbon side-chain." []
synonym: "straight-chain saturated fatty acids" EXACT [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 short-chain fatty acid that has formula C4H8O2." []
synonym: "ethylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "butanoic acid" RELATED [UniProt:]
synonym: "butoic acid" EXACT [ChEBI:]
synonym: "n-butanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Buttersaeure" EXACT [ChEBI:]
synonym: "butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "butyric acid" EXACT [IUPAC:]
synonym: "CH3-[CH2]2-COOH" EXACT [IUPAC:]
synonym: "Butyric acid" EXACT [KEGG COMPOUND:]
synonym: "Butanoic acid" EXACT [KEGG COMPOUND:]
synonym: "BUTANOIC ACID" EXACT [MSDchem:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FERIUCNNQQJTOY-JSWHHWTPCW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01010004 "LIPID MAPS instance"
xref: ChemIDplus:107-92-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-92-6 "CAS Registry Number"
xref: Beilstein:906770 "Beilstein Registry Number"
xref: Gmelin:26242 "Gmelin Registry Number"
xref: KEGG COMPOUND:107-92-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00246 "KEGG COMPOUND"
xref: MSDchem:BUA "MSDchem"
is_a: CHEBI:26666
relationship: is_conjugate_acid_of CHEBI:17968
is_a: CHEBI:39418

[Term]
id: CHEBI:30830
name: 4-hydroxybutyric acid
alt_id: CHEBI:386065
alt_id: CHEBI:20402
alt_id: CHEBI:1860
def: "4-hydroxybutyric acid is a central nervous system depressant that reduces excessive daytime sleepiness and cataplexy in patients with narcolepsy." []
synonym: "Xyrem" EXACT [DrugBank:]
synonym: "4-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-hydroxybutyric acid" EXACT [ChEBI:]
synonym: "4-hydroxy-butyric acid" EXACT [LIPID MAPS:]
synonym: "Gamma Hydroxybutyric Acid" EXACT [DrugBank:]
synonym: "GHB" RELATED [DrugBank:]
synonym: "gamma-Hydroxybutyric acid" EXACT [DrugBank:]
synonym: "4-Hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxybutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJZRECIVHVDYJC-BRMMOCHJCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720582 "Beilstein Registry Number"
xref: ChemIDplus:591-81-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:591-81-1 "CAS Registry Number"
xref: DrugBank:DB01440 "DrugBank"
xref: DrugBank:591-81-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050006 "LIPID MAPS instance"
xref: ChEMBL:3361576 "PubMed citation"
xref: ChEMBL:15927467 "PubMed citation"
xref: KEGG COMPOUND:591-81-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00989 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35970
is_a: CHEBI:10615
relationship: has_role CHEBI:38869
relationship: has_role CHEBI:53353
relationship: has_role CHEBI:35717
is_a: CHEBI:24684
relationship: is_conjugate_base_of CHEBI:16724

[Term]
id: CHEBI:30831
name: 2-oxobutanoic acid
alt_id: CHEBI:19743
alt_id: CHEBI:1250
alt_id: CHEBI:39748
alt_id: CHEBI:385805
def: "A 2-oxo monocarboxylic acid that has formula C4H6O3." []
synonym: "alpha-oxo-n-butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-methyl pyruvic acid" EXACT [ChEBI:]
synonym: "2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketobutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Ketobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Oxobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Oxobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-KETOBUTYRIC ACID" EXACT [MSDchem:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYEYBOSBBBHJIV-BRMMOCHJCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:601216 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01060002 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:600-18-0 "CAS Registry Number"
xref: Beilstein:1700514 "Beilstein Registry Number"
xref: ChemIDplus:600-18-0 "CAS Registry Number"
xref: KEGG COMPOUND:600-18-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00109 "KEGG COMPOUND"
xref: MSDchem:2KT "MSDchem"
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:16763

[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" EXACT [KEGG COMPOUND:]
synonym: "beta-Ketobutyric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDJHALXBUFZDSR-BRMMOCHJCT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060003 "LIPID MAPS instance"
xref: Beilstein:1747690 "Beilstein Registry Number"
xref: ChEBI:c0069 "UM-BBD compID"
xref: KEGG COMPOUND:C00164 "KEGG COMPOUND"
xref: KEGG COMPOUND:541-50-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:13705

[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 having acetoacetyl as the S-oxoacyl group" []
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: "Acetoacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Acetoacetyl coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "3-Acetoacetyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJFDKHTZOUZBOS-OPXWKKDTDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1420-36-6 "CAS Registry Number"
xref: ChEBI:c0229 "UM-BBD compID"
xref: KEGG COMPOUND:1420-36-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00332 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15517
relationship: has_functional_parent CHEBI:15344
relationship: is_conjugate_acid_of CHEBI:57286
is_a: CHEBI:15489

[Term]
id: CHEBI:48051
name: acetoacetyl group
synonym: "acetoacetyl" EXACT [IUPAC:]
synonym: "CH3-CO-CH2-CO-" EXACT [IUPAC:]
synonym: "3-oxobutyryl" EXACT [IUPAC:]
synonym: "3-oxobutanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15344
is_a: CHEBI:24433

[Term]
id: CHEBI:16444
name: 2-acetyllactic acid
alt_id: CHEBI:19433
alt_id: CHEBI:983
alt_id: CHEBI:11495
def: "A 2-hydroxy monocarboxylic acid that has formula C5H8O4." []
synonym: "2-hydroxy-2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Acetolactate" EXACT [KEGG COMPOUND:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(C)(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMDWGEGFJUBKLB-QDQILVOLCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00900 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:47881
is_a: CHEBI:49302


[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" EXACT [UniProt:]
synonym: "(S)-2-Acetolactate" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy-2-methyl-3-oxobutanoate" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-hydroxy-2-methyl-3-oxobutanoate" EXACT [ChEBI:]
synonym: "(S)-2-acetolactate" EXACT [ChEBI:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)[C@](C)(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMDWGEGFJUBKLB-PPVLDBQADT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06010 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35951

[Term]
id: CHEBI:28350
name: 4-(2-amino-5-hydroxyphenyl)-2,4-dioxobutanoic acid
alt_id: CHEBI:20285
alt_id: CHEBI:1763
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35951

[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" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1C(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAOVWYZQMPNAFJ-YHMJCDSICE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01252 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35951


[Term]
id: CHEBI:16530
name: 3-methyl-2-oxobutanoic acid
alt_id: CHEBI:20115
alt_id: CHEBI:1584
alt_id: CHEBI:43714
alt_id: CHEBI:389013
def: "A 2-oxo monocarboxylic acid that has formula C5H8O3." []
synonym: "3-methyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Methyl-2-oxobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-Ketovaline" EXACT [KEGG COMPOUND:]
synonym: "3-Methyl-2-oxobutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Keto-3-methylbutyric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Ketovaline" EXACT [KEGG COMPOUND:]
synonym: "3-METHYL-2-OXOBUTANOIC ACID" EXACT [MSDchem:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHKABHOOEWYVLI-QDQILVOLCQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020274 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00141 "KEGG COMPOUND"
xref: MSDchem:KIV "MSDchem"
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:11851
relationship: has_functional_parent CHEBI:30772

[Term]
id: CHEBI:17413
name: 2-(hydroxymethyl)-4-oxobutanoic acid
alt_id: CHEBI:973
alt_id: CHEBI:11476
alt_id: CHEBI:19419
def: "A 4-oxo monocarboxylic acid that has formula C5H8O4." []
synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Hydroxymethyl)-4-oxobutanoate" EXACT [KEGG COMPOUND:]
synonym: "alpha-Hydroxymethyl succinate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxymethyl succinate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2-(hydroxymethyl)-4-oxobutanoic acid" EXACT [UniProt:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CC=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZXWGGGNYORFOK-FZOZFQFYCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04106 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35950
is_a: CHEBI:35969


[Term]
id: CHEBI:20067
name: 3-hydroxybutyric acid
def: "A hydroxybutyric acid that has formula C4H8O3." []
synonym: "3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxybutyric acid" EXACT [ChemIDplus:]
synonym: "beta-hydroxy-n-butyric acid" EXACT [ChemIDplus:]
synonym: "C4H8O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-BRMMOCHJCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:773861 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01050005 "LIPID MAPS instance"
xref: ChemIDplus:300-85-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:37054
is_a: CHEBI:24684

[Term]
id: CHEBI:17066
name: (R)-3-hydroxybutyric acid
alt_id: CHEBI:18666
alt_id: CHEBI:322
def: "A 3-hydroxybutyric acid that has formula C4H8O3." []
synonym: "(3R)-3-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-Hydroxybutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-3-Hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-BOGZQWFHDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:172058 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01050243 "LIPID MAPS instance"
xref: ChemIDplus:625-72-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01089 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17290
relationship: is_conjugate_acid_of CHEBI:10983
is_a: CHEBI:20067

[Term]
id: CHEBI:15452
name: (R)-3-hydroxybutanoyl-CoA
alt_id: CHEBI:10879
alt_id: CHEBI:10984
alt_id: CHEBI:18667
alt_id: CHEBI:323
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-BLDQZYSHDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03561 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17066
relationship: is_conjugate_acid_of CHEBI:57315
is_a: CHEBI:37050

[Term]
id: CHEBI:17290
name: (S)-3-hydroxybutyric acid
alt_id: CHEBI:18748
alt_id: CHEBI:393
def: "A 3-hydroxybutyric acid that has formula C4H8O3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHBMMWSBFZVSSR-KIBXGKIZDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6168-83-8 "CAS Registry Number"
xref: Beilstein:1720567 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03197 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17066
relationship: is_conjugate_acid_of CHEBI:11047
is_a: CHEBI:20067

[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" EXACT [UM-BBD:]
synonym: "L(+)-beta-hydroxybutyroyl-CoA" EXACT [UM-BBD:]
synonym: "(S)-3-hydroxybutyroyl-CoA" EXACT [UM-BBD:]
synonym: "(3S)-3-hydroxybutanoyl-CoA" EXACT [UM-BBD:]
synonym: "L(+)-3-hydroxybutyroyl-CoA" EXACT [UM-BBD:]
synonym: "(S)-3-hydroxybutanoyl-CoA" EXACT [UniProt:]
synonym: "(S)-3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxybutyryl-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-OSYRLUNDDT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0030 "UM-BBD compID"
xref: KEGG COMPOUND:C01144 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17290
relationship: is_conjugate_acid_of CHEBI:57316
is_a: CHEBI:37050

[Term]
id: CHEBI:37050
name: 3-hydroxybutanoyl-CoA
alt_id: CHEBI:1541
alt_id: CHEBI:20068
def: "An acyl-CoA that has formula C25H42N7O18P3S." []
synonym: "3-Hydroxybutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "beta-Hydroxybutyryl-coenzyme A" EXACT [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" EXACT [ChemIDplus:]
synonym: "3-Hydroxybutyryl-coenzyme A" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-(3-hydroxybutanoate)" EXACT [ChEBI:]
synonym: "3-Hydroxybutyryl-coa" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHHKKMYHDBRONY-UEBPNBBRDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05116 "KEGG COMPOUND"
xref: ChemIDplus:2871-66-1 "CAS Registry Number"
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:15517
relationship: has_functional_parent CHEBI:20067

[Term]
id: CHEBI:17663
name: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid
alt_id: CHEBI:318
alt_id: CHEBI:18659
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RILHUWWTCSDPAN-ZPXHESKIDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:6387163 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04546 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:10979
relationship: has_functional_parent CHEBI:30772

[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" EXACT [KEGG COMPOUND:]
synonym: "alpha-Keto-3-hydroxy-4-phosphobutyrate" EXACT [KEGG COMPOUND:]
synonym: "2-Oxo-3-hydroxy-4-phosphobutanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H7O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZJFVXDTNBHTKZ-APFVGMHHDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06054 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
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

[Term]
id: CHEBI:17645
name: 4-acetamidobutanoic acid
alt_id: CHEBI:1777
alt_id: CHEBI:20303
synonym: "4-acetamidobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-acetamidobutyrate" EXACT [ChEBI:]
synonym: "4-(acetylamino)butyrate" EXACT [ChEBI:]
synonym: "N4-Acetylaminobutanoate" EXACT [KEGG COMPOUND:]
synonym: "4-Acetamidobutanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZTFMUBKZQVKLK-AUDIXQRPCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02946 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:11951

[Term]
id: CHEBI:15728
name: 4-guanidinobutanoic acid
alt_id: CHEBI:125547
alt_id: CHEBI:1834
alt_id: CHEBI:20372
alt_id: CHEBI:11991
synonym: "4-(carbamimidamido)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Guanidinobutyric acid" EXACT [ChemIDplus:]
synonym: "gamma-Guanidinobutyrate" EXACT [ChemIDplus:]
synonym: "4-Guanidinobutanoate" EXACT [KEGG COMPOUND:]
synonym: "4-guanidinobutanoic acid" EXACT [UniProt:]
synonym: "C5H11N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/f/h6,8-9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUHVEAJXIMEOSA-QOCXNPPVCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:463-00-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01035 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772

[Term]
id: CHEBI:15517
name: butyryl-CoA
alt_id: CHEBI:13926
alt_id: CHEBI:3235
alt_id: CHEBI:22953
alt_id: CHEBI:22973
def: "The S-butyryl derivative of coenzyme A." []
synonym: "Butyryl-coa" EXACT [ChemIDplus:]
synonym: "Butyryl-CoA" EXACT [UM-BBD:]
synonym: "Coenzyme A, S-butanoate" EXACT [ChemIDplus:]
synonym: "Butyryl-coenzyme A" EXACT [ChemIDplus:]
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-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,38-39,41,43H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRFNGMNYKDXRTN-INTNGWMXDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-48-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00136 "KEGG COMPOUND"
xref: ChEBI:c0023 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:57371
is_a: CHEBI:17984

[Term]
id: CHEBI:15449
name: (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
alt_id: CHEBI:191
alt_id: CHEBI:18553
alt_id: CHEBI:10871
alt_id: CHEBI:18552
def: "A (S)-3-hydroxyacyl-CoA that has formula C26H44N7O18P3S." []
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)-3-Hydroxy-2-methylbutyryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,40-41,43,45H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEKYNTFSOBAABV-PUHQOVIUDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04405 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37052
relationship: has_functional_parent CHEBI:15517
relationship: is_conjugate_acid_of CHEBI:57312
is_a: CHEBI:15455

[Term]
id: CHEBI:15476
name: 2-methylacetoacetyl-CoA
alt_id: CHEBI:11613
alt_id: CHEBI:1195
alt_id: CHEBI:19687
def: "An acyl-CoA having 2-methylacetoacetyl as the S-acyl group." []
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-methylacetoacetyl-CoA" EXACT [UniProt:]
synonym: "2-Methyl-3-acetoacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Methylacetoacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-methyl-3-acetoacetyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,40-41,43,45H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHNODHRSCRALBF-APPPIIQKDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03344 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15517
relationship: is_conjugate_acid_of CHEBI:57335
is_a: CHEBI:15489

[Term]
id: CHEBI:28317
name: 3-aminobutanoyl-CoA
alt_id: CHEBI:1453
alt_id: CHEBI:19964
def: "An acyl-CoA that has formula C25H43N8O17P3S." []
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-Aminobutanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCSDHAPTHIKZLY-YVQFDZQGDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05117 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15517
relationship: has_functional_parent CHEBI:37081
is_a: CHEBI:17984

[Term]
id: CHEBI:15512
name: L-3-aminobutanoyl-CoA
alt_id: CHEBI:6168
alt_id: CHEBI:13060
alt_id: CHEBI:21209
def: "The S-(L-3-aminobutanoyl) derivative of coenzyme A." []
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-Aminobutyryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "L-3-aminobutyryl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCSDHAPTHIKZLY-SAMFMGAHDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05231 "KEGG COMPOUND"
is_a: CHEBI:28317
relationship: is_conjugate_acid_of CHEBI:57366

[Term]
id: CHEBI:28684
name: 4-acetamidobutanoyl-CoA
alt_id: CHEBI:11952
alt_id: CHEBI:1778
alt_id: CHEBI:20304
def: "An acyl-CoA that has formula C27H45N8O18P3S." []
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-acetamidobutanoyl-CoA" EXACT [ChEBI:]
synonym: "4-Acetamidobutanoyl-CoA" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-31,42-43,45,47H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEKGDRAHBCQADD-KKCAQHFNDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03357 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15517
relationship: is_conjugate_acid_of CHEBI:58583
is_a: CHEBI:17984

[Term]
id: CHEBI:28291
name: 3-hydroxyisovaleryl-CoA
alt_id: CHEBI:20073
alt_id: CHEBI:1545
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" EXACT [ChEBI:]
synonym: "3-hydroxy-3-methylbutyryl-CoA" EXACT [ChEBI:]
synonym: "3-Hydroxyisovaleryl coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxyisovaleryl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C26H46N7O18P3S" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,40-41,43,45H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEVZKILCBDEOBT-OKWBOVOGDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05998 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15517
relationship: has_functional_parent CHEBI:37084

[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" EXACT [ChEBI:]
synonym: "3-hydroxy-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEXDRERIMPLZLU-QDQILVOLCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1747118 "Beilstein Registry Number"
is_a: CHEBI:35969
relationship: has_functional_parent CHEBI:30772

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEXDRERIMPLZLU-VEIKDWDODK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2323118 "Beilstein Registry Number"
is_a: CHEBI:37051

[Term]
id: CHEBI:37079
name: 2-methylacetoacetic acid
synonym: "2-Methyl-3-oxo-butyric acid" EXACT [ChemIDplus:]
synonym: "2-methyl-3-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C(C)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCXJINGJZAOJHR-QDQILVOLCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209561 "Beilstein Registry Number"
xref: ChemIDplus:2382-59-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:19680

[Term]
id: CHEBI:37081
name: 3-aminobutanoic acid
synonym: "3-Aminobutyric acid" EXACT [ChEBI:]
synonym: "beta-Aminobutyric acid" EXACT [ChemIDplus:]
synonym: "3-aminobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(N)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQEBBZSWEGYTPG-BRMMOCHJCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:541-48-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30772

[Term]
id: CHEBI:37084
name: 3-hydroxyisovaleric acid
synonym: "Hmb-d6" EXACT [ChemIDplus:]
synonym: "3-hydroxy-3-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Hydroxyisovaleric acid" EXACT [ChemIDplus:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXFYFNCPONWUHW-BRMMOCHJCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:625-08-1 "CAS Registry Number"
xref: Beilstein:1743952 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30772

[Term]
id: CHEBI:37755
name: 4-(methylamino)butyric acid
synonym: "4-(methylamino)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-methylaminobutyric acid" EXACT [ChEBI:]
synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CNCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOKCDAVWJLOAHG-QDQILVOLCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1119-48-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:20441

[Term]
id: CHEBI:15955
name: discadenine
alt_id: CHEBI:23845
alt_id: CHEBI:14183
alt_id: CHEBI:4655
def: "A 6-isopentenylaminopurine that has formula C14H20N6O2." []
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" EXACT [ChEBI:]
synonym: "alpha-amino-6-((3-methyl-2-butenyl)amino)-3H-purine-3-butanoic acid" EXACT [ChEBI:]
synonym: "Discadenine" EXACT [KEGG COMPOUND:]
synonym: "C14H20N6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGVAAXZLUAKZEO-OBPNUFQKDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:69832-12-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01804 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:38643

[Term]
id: CHEBI:38648
name: dimethylbutyric acid
synonym: "dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:30772

[Term]
id: CHEBI:38647
name: 3,3-dimethylbutyric acid
def: "A dimethylbutyric acid that has formula C6H12O2." []
synonym: "3,3-dimethylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "tert-butylacetic acid" EXACT [ChemIDplus:]
synonym: "t-butylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-dimethyl-n-butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "DES-AMINO T-BUTYL GLYCINE" EXACT [MSDchem:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLMQPDHYNJCQAO-QDQILVOLCJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1070-83-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA01020079 "LIPID MAPS instance"
xref: MSDchem:DTG "MSDchem"
xref: Beilstein:1740427 "Beilstein Registry Number"
xref: ChemIDplus:1070-83-3 "CAS Registry Number"
xref: Gmelin:662934 "Gmelin Registry Number"
is_a: CHEBI:38648

[Term]
id: CHEBI:38640
name: spiromesifen
synonym: "spiromesifen" EXACT [ChemIDplus:]
synonym: "3-mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOLXNESZZPUPJE-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:283594-90-1 "CAS Registry Number"
xref: Beilstein:9659908 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:34833
relationship: has_functional_parent CHEBI:38647
relationship: has_role CHEBI:24852

[Term]
id: CHEBI:38649
name: 2,2-dimethylbutyric acid
alt_id: CHEBI:142757
def: "A dimethylbutyric acid that has formula C6H12O2." []
synonym: "2,2-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha-dimethylbutanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2,2-dimethylbutyric acid" EXACT [ChemIDplus:]
synonym: "alpha,alpha-dimethylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUAXHMVRKOTJKP-QDQILVOLCN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:595-37-9 "CAS Registry Number"
xref: Gmelin:1216794 "Gmelin Registry Number"
xref: ChemIDplus:595-37-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01020078 "LIPID MAPS instance"
xref: Beilstein:1720666 "Beilstein Registry Number"
is_a: CHEBI:38648

[Term]
id: CHEBI:38650
name: 2,3-dimethylbutyric acid
def: "A dimethylbutyric acid that has formula C6H12O2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFOASZQZPWEJAA-QDQILVOLCT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14287-61-7 "CAS Registry Number"
xref: ChemIDplus:14287-61-7 "CAS Registry Number"
xref: Beilstein:1098615 "Beilstein Registry Number"
is_a: CHEBI:38648

[Term]
id: CHEBI:38651
name: (R)-2,3-dimethylbutyric acid
def: "A 2,3-dimethylbutyric acid that has formula C6H12O2." []
synonym: "(2R)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@@H](C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFOASZQZPWEJAA-CMTRKUPJDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720651 "Beilstein Registry Number"
is_a: CHEBI:38650
relationship: is_enantiomer_of CHEBI:38652

[Term]
id: CHEBI:38652
name: (S)-2,3-dimethylbutyric acid
def: "A 2,3-dimethylbutyric acid that has formula C6H12O2." []
synonym: "(2S)-2,3-dimethylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)/t5-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFOASZQZPWEJAA-PPVLDBQADO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2037639 "Beilstein Registry Number"
is_a: CHEBI:38650
relationship: is_enantiomer_of CHEBI:38651

[Term]
id: CHEBI:38653
name: methylbutyric acid
synonym: "methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:30772

[Term]
id: CHEBI:37070
name: 2-methylbutyric acid
def: "A methylbutyric acid that has formula C5H10O2." []
synonym: "alpha-methyl butyric acid" EXACT [LIPID MAPS:]
synonym: "2-methylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "ethylmethylacetic acid" EXACT [ChemIDplus:]
synonym: "methylethylacetic acid" EXACT [ChemIDplus:]
synonym: "alpha-methylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-methybutyric acid" EXACT [ChemIDplus:]
synonym: "2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "butane-2-carboxylic acid" EXACT [ChEBI:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-BRMMOCHJCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116-53-0 "CAS Registry Number"
xref: Beilstein:1098537 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:116-53-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA01020072 "LIPID MAPS instance"
is_a: CHEBI:38653
relationship: is_conjugate_acid_of CHEBI:48946

[Term]
id: CHEBI:15477
name: 2-methylbutanoyl-CoA
alt_id: CHEBI:1201
alt_id: CHEBI:19693
alt_id: CHEBI:11616
def: "An 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-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYNVNYDEQMMNMZ-JXPFLNALDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01033 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:37070
relationship: is_conjugate_acid_of CHEBI:57336
is_a: CHEBI:17984

[Term]
id: CHEBI:45525
name: (R)-2-methylbutyric acid
alt_id: CHEBI:45523
alt_id: CHEBI:38654
def: "A 2-methylbutyric acid that has formula C5H10O2." []
synonym: "2-METHYLBUTANOIC ACID" EXACT [MSDchem:]
synonym: "(2R)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-WHQPGLGMDY" EXACT InChIKey [ChEBI:]
xref: MSDchem:SMB "MSDchem"
xref: Gmelin:1041646 "Gmelin Registry Number"
xref: Beilstein:1720484 "Beilstein Registry Number"
is_a: CHEBI:37070
relationship: is_enantiomer_of CHEBI:38655

[Term]
id: CHEBI:38655
name: (S)-2-methylbutyric acid
def: "A 2-methylbutyric acid that has formula C5H10O2." []
synonym: "(2S)-2-methylbutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-methylbutanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLAMNBDJUVNPJU-DQJLXCGKDX" EXACT InChIKey [ChEBI:]
xref: Gmelin:532948 "Gmelin Registry Number"
xref: Beilstein:1720485 "Beilstein Registry Number"
xref: Beilstein:3648078 "Beilstein Registry Number"
xref: ChemIDplus:1730-91-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1730-91-2 "CAS Registry Number"
is_a: CHEBI:37070
relationship: is_enantiomer_of CHEBI:45525

[Term]
id: CHEBI:39426
name: perfluorobutyric acid
alt_id: CHEBI:390925
def: "An organofluorine compound that has formula C4HF7O2." []
synonym: "Perfluoropropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "heptafluorobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perfluorobutanoic acid" EXACT [ChemIDplus:]
synonym: "C4HF7O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(F)(F)C(F)(F)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPJUNDFVDDCYIH-XWKXFZRBCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1426882 "Beilstein Registry Number"
xref: ChemIDplus:375-22-4 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:30772
relationship: has_role CHEBI:33893

[Term]
id: CHEBI:44860
name: 4-[4-(2,5-dioxopyrrolidin-1-yl)phenylamino]-4-hydroxybutyric acid
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:39424
name: heptafluorobutyric anhydride
def: "An organofluorine compound that has formula C8F14O3." []
synonym: "HFBA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFFSXJKVKBQEHC-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:856036 "Beilstein Registry Number"
xref: ChemIDplus:336-59-4 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_role CHEBI:33893
relationship: has_functional_parent CHEBI:30772

[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: "4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3-nitrophenyl)-1,2,4-oxadiazole-5-butanoic acid" EXACT [ChEBI:]
synonym: "4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID" EXACT [MSDchem:]
synonym: "C12H11N3O5" RELATED FORMULA [MSDchem:]
synonym: "OC(=O)CCCc1nc(no1)-c1cccc(c1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQQYZJRCWBRIMW-WYUMXYHSCP" EXACT InChIKey [ChEBI:]
xref: MSDchem:BTO "MSDchem"
is_a: CHEBI:46809
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:35716

[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
relationship: has_functional_parent CHEBI:30772

[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
relationship: has_functional_parent CHEBI:30772

[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" EXACT [ChemIDplus:]
synonym: "2,3-Dihydroxy-isovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)C(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-QDQILVOLCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1756-18-9 "CAS Registry Number"
xref: Beilstein:1756569 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04039 "KEGG COMPOUND"
is_a: CHEBI:35972
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:11424

[Term]
id: CHEBI:15684
name: (R)-2,3-dihydroxy-3-methylbutanoic acid
alt_id: CHEBI:10966
alt_id: CHEBI:18645
alt_id: CHEBI:305
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-3-methylbutanoic acid" EXACT [UniProt:]
synonym: "(R)-2,3-Dihydroxy-isovaleric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTEYKUFKXGDTEU-GFBCBKCJDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722372 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04272 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@](O)(C(C)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUQLHQFKACOHNZ-YPNLENDSDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06006 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:47881
is_a: CHEBI:35868
relationship: is_conjugate_acid_of CHEBI:49256

[Term]
id: CHEBI:50477
name: butanoate ester
synonym: "butanoate ester" EXACT [ChEBI:]
synonym: "butyrate esters" EXACT [ChEBI:]
synonym: "butyrate ester" EXACT [ChEBI:]
synonym: "butanoate esters" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:30772
is_a: CHEBI:33308

[Term]
id: CHEBI:2617
name: amabiline
def: "A butanoate ester that has formula C15H25NO4." []
synonym: "Amabiline" EXACT [KEGG COMPOUND:]
synonym: "Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolidizin-7-yl)methyl ester" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRVWTOSBCBKXOR-WHOFXGATBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:17958-43-9 "CAS Registry Number"
xref: KEGG COMPOUND:C10263 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9O5P/c1-11(9,10)3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJTNHDYMQPHXFO-AUDIXQRPCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4307693 "Beilstein Registry Number"
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:55527

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPUMCCNFRWDETA-OEGPDAORDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: has_functional_parent CHEBI:30772
relationship: is_conjugate_acid_of CHEBI:55547

[Term]
id: CHEBI:17418
name: valeric acid
alt_id: CHEBI:7980
alt_id: CHEBI:27263
alt_id: CHEBI:113448
alt_id: CHEBI:27264
alt_id: CHEBI:44803
alt_id: CHEBI:43606
def: "A short-chain fatty acid that has formula C5H10O2." []
synonym: "CH3-[CH2]3-COOH" EXACT [IUPAC:]
synonym: "Valeriansaeure" EXACT [ChEBI:]
synonym: "1-butanecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentoic acid" EXACT [ChEBI:]
synonym: "n-Valeric acid" EXACT [KEGG COMPOUND:]
synonym: "n-Pentanoate" EXACT [KEGG COMPOUND:]
synonym: "Valerianic acid" EXACT [KEGG COMPOUND:]
synonym: "Valerate" EXACT [KEGG COMPOUND:]
synonym: "Pentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Pentanoate" EXACT [KEGG COMPOUND:]
synonym: "Valeric acid" EXACT [KEGG COMPOUND:]
synonym: "PENTANOIC ACID" EXACT [MSDchem:]
synonym: "C5H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQPDZGIKBAWPEJ-BRMMOCHJCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:969454 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:109-52-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010005 "LIPID MAPS instance"
xref: Gmelin:26714 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00803 "KEGG COMPOUND"
xref: KEGG COMPOUND:109-52-4 "CAS Registry Number"
xref: ChemIDplus:109-52-4 "CAS Registry Number"
xref: MSDchem:PEI "MSDchem"
is_a: CHEBI:26666
relationship: is_conjugate_acid_of CHEBI:31011
is_a: CHEBI:39418

[Term]
id: CHEBI:25351
name: mevalonic acid
def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." []
synonym: "3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(O)(CCO)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-FZOZFQFYCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:150-97-0 "CAS Registry Number"
xref: Beilstein:1760672 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17418
relationship: is_conjugate_acid_of CHEBI:25350
is_a: CHEBI:35972

[Term]
id: CHEBI:17710
name: (R)-mevalonic acid
alt_id: CHEBI:345
alt_id: CHEBI:18691
def: "A mevalonic acid that has formula C6H12O4." []
synonym: "(3R)-3,5-dihydroxy-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dihydroxy-3-methylvaleric acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-Mevalonate" RELATED [KEGG COMPOUND:]
synonym: "Mevalonic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-mevalonic acid" EXACT [ChEBI:]
synonym: "(R)-3,5-dihydroxy-3-methylvaleric acid" EXACT [ChEBI:]
synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CCO)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-LBIZQRFBDI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050352 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00418 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28880
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" EXACT [KEGG COMPOUND:]
synonym: "C6H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CCO)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJTLQQUUPVSXIM-YPNLENDSDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02104 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17710
is_a: CHEBI:25351
relationship: is_conjugate_acid_of CHEBI:18790

[Term]
id: CHEBI:15899
name: (R)-5-diphosphomevalonic acid
alt_id: CHEBI:10989
alt_id: CHEBI:499294
alt_id: CHEBI:18674
alt_id: CHEBI:332
def: "A carboxyalkyl phosphate that has formula C6H14O10P2." []
synonym: "(3R)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-5-diphosphomevalonic acid" EXACT [UniProt:]
synonym: "(R)-5-diphosphomevalonate" EXACT [ChEBI:]
synonym: "(R)-5-Diphosphomevalonate" EXACT [KEGG COMPOUND:]
synonym: "C6H14O10P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CCOP(O)(=O)OP(O)(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10-11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIGQQUBJQXSAMW-ZPIXOZFCDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01143 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25351
is_a: CHEBI:36952


[Term]
id: CHEBI:17436
name: (R)-5-phosphomevalonic acid
alt_id: CHEBI:10991
alt_id: CHEBI:10990
alt_id: CHEBI:18675
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" EXACT [ChEBI:]
synonym: "(R)-5-Phosphomevaloonic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-5-Phosphomevalonate" EXACT [KEGG COMPOUND:]
synonym: "(R)-Mevalonic acid 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)(CCOP(O)(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKZYCXHTTZZYSK-NONKYPERDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01107 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25351
is_a: CHEBI:36952


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDGXJDXVGMHUIR-SLBKZAMWDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1704353 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06007 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:49258

[Term]
id: CHEBI:17655
name: 4-hydroxy-2-oxopentanoic acid
alt_id: CHEBI:11994
alt_id: CHEBI:20377
alt_id: CHEBI:1840
def: "A 4-hydroxy monocarboxylic acid that has formula C5H8O4." []
synonym: "4-hydroxy-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-2-oxopentanoic acid" EXACT [UniProt:]
synonym: "4-Hydroxy-2-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-2-oxovalerate" EXACT [KEGG COMPOUND:]
synonym: "C5H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFKQINMYQUXOCH-FZOZFQFYCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3318-73-8 "CAS Registry Number"
xref: ChEBI:c0101 "UM-BBD compID"
xref: KEGG COMPOUND:C03589 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35910
is_a: CHEBI:35970


[Term]
id: CHEBI:17415
name: 2,5-dioxopentanoic acid
alt_id: CHEBI:938
alt_id: CHEBI:19385
alt_id: CHEBI:11454
def: "A dioxo monocarboxylic acid that has formula C5H6O4." []
synonym: "2,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxoglutarate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "2,5-Dioxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "2,5-dioxopentanoic acid" EXACT [UniProt:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)CCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHKNBDIQDAXGBL-FZOZFQFYCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00433 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35951


[Term]
id: CHEBI:28710
name: 3-hydroxy-3-methyl-2-oxopentanoic acid
alt_id: CHEBI:20041
alt_id: CHEBI:1523
def: "Valeric acid substituted with hydroxy, methyl and oxo groups at the 3, 3 and 2 positions respectively." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-FZOZFQFYCH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020278 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04237 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35910
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:53338

[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" EXACT [ChEBI:]
synonym: "C6H10O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@](C)(O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-YPNLENDSDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:28710
relationship: is_enantiomer_of CHEBI:34008
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" EXACT [ChEBI:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@](C)(O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJVOWRAWFXRESP-LBIZQRFBDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4961459 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14463 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:49257
is_a: CHEBI:28710
relationship: is_enantiomer_of CHEBI:53335

[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 that has formula C5H6O4." []
synonym: "4,5-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Oxoglutarate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "4,5-Dioxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "4-oxoglutarate semialdehyde" EXACT [ChEBI:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHUFRVYVNKGICT-FZOZFQFYCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02800 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35951


[Term]
id: CHEBI:29024
name: 3-oxo-4-methylpentanoic acid
alt_id: CHEBI:1621
alt_id: CHEBI:18673
synonym: "CC(C)C(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXLSKTZECNUVIS-FZOZFQFYCD" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:47881

[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" EXACT [ChEBI:]
synonym: "Mevaldic acid" EXACT [KEGG COMPOUND:]
synonym: "Mevaldate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)(CC=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWCYSIIDJAVQSK-FZOZFQFYCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:541-07-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00772 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35952
is_a: CHEBI:35969


[Term]
id: CHEBI:35932
name: 3-methyl-2-oxopentanoic acid
def: "A 2-oxo monocarboxylic acid that has formula C6H10O3." []
synonym: "3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-FZOZFQFYCB" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35910

[Term]
id: CHEBI:15614
name: (S)-3-methyl-2-oxopentanoic acid
alt_id: CHEBI:18567
alt_id: CHEBI:213
alt_id: CHEBI:401
def: "A 3-methyl-2-oxopentanoic acid that has formula C6H10O3." []
synonym: "(S)-3-methyl-2-oxovaleric acid" EXACT [ChEBI:]
synonym: "(3S)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-Methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H](C)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-PLBDYLFSDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020275 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00671 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:35146
is_a: CHEBI:35932
relationship: is_enantiomer_of CHEBI:28379

[Term]
id: CHEBI:28379
name: (R)-3-methyl-2-oxopentanoic acid
alt_id: CHEBI:18656
alt_id: CHEBI:316
def: "A 3-methyl-2-oxopentanoic acid that has formula C6H10O3." []
synonym: "(3R)-3-methyl-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-Oxo-3-methylpentanoate" EXACT [KEGG COMPOUND:]
synonym: "(3R)-3-Methyl-2-oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Oxo-3-methylpentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H](C)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVQYSWDUAOAHFM-SGLXVXOJDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722135 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01020280 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06008 "KEGG COMPOUND"
is_a: CHEBI:35932
relationship: is_enantiomer_of CHEBI:15614

[Term]
id: CHEBI:15536
name: pentanoyl-CoA
alt_id: CHEBI:25893
alt_id: CHEBI:7981
alt_id: CHEBI:14752
def: "The S-pentanoyl derivative of coenzyme A." []
synonym: "valeryl-CoA" EXACT [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: "pentanoyl-coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXUATCUKICAIOA-ZMMOAUCADE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00888 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:17418
relationship: is_conjugate_acid_of CHEBI:57389
is_a: CHEBI:17984

[Term]
id: CHEBI:15501
name: 5-hydroxypentanoyl-CoA
alt_id: CHEBI:12134
alt_id: CHEBI:2066
alt_id: CHEBI:20593
def: "The S-(5-hydroxypentanoyl) derivative of coenzyme A." []
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-hydroxypentanoyl-coenzyme A" EXACT [ChEBI:]
synonym: "5-hydroxy-pentanoyl-CoA" EXACT [UniProt:]
synonym: "5-Hydroxy-pentanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,40-41,43,45H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMSWDUXCNHIVFP-ZSHRJNECDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03237 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15536
relationship: has_functional_parent CHEBI:45564
relationship: is_conjugate_acid_of CHEBI:57357
is_a: CHEBI:17984

[Term]
id: CHEBI:45564
name: 5-hydroxypentanoic acid
alt_id: CHEBI:37122
alt_id: CHEBI:45561
def: "A 5-hydroxy monocarboxylic acid that has formula C5H10O3." []
synonym: "5-hydroxyvaleric acid" EXACT [ChemIDplus:]
synonym: "5-hydroxypentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-hydroxyvaleric acid" EXACT [ChEBI:]
synonym: "delta-hydroxypentanoic acid" EXACT [ChemIDplus:]
synonym: "C5H10O3" RELATED FORMULA [ChEBI:]
synonym: "OCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHOJOSOUIAQEDH-QDQILVOLCE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050010 "LIPID MAPS instance"
xref: Beilstein:1700765 "Beilstein Registry Number"
xref: ChemIDplus:13392-69-3 "CAS Registry Number"
xref: MSDchem:SHO "MSDchem"
is_a: CHEBI:10615
relationship: is_conjugate_acid_of CHEBI:16230
is_a: CHEBI:37125
relationship: has_functional_parent CHEBI:17418

[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
relationship: has_functional_parent CHEBI:17418

[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" EXACT [KEGG COMPOUND:]
synonym: "5-((aminoiminomethyl)amino)-2-oxopentanoic acid" EXACT [ChemIDplus:]
synonym: "5-carbamimidamido-2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-keto-delta-guanidinovaleric acid" EXACT [ChemIDplus:]
synonym: "2-Oxo-5-guanidino-pentanoate" EXACT [KEGG COMPOUND:]
synonym: "5-Guanidino-2-oxo-pentanoate" EXACT [KEGG COMPOUND:]
synonym: "2-Oxo-5-guanidinopentanoate" EXACT [KEGG COMPOUND:]
synonym: "2-oxo-5-guanidinovaleric acid" EXACT [ChemIDplus:]
synonym: "C6H11N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h7,9,11H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARBHXJXXVVHMET-MKMUOXLBCJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03771 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03771 "KEGG COMPOUND"
xref: Beilstein:1778170 "Beilstein Registry Number"
xref: ChemIDplus:3715-10-4 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:18253
relationship: has_functional_parent CHEBI:17418
is_a: CHEBI:35910
relationship: is_tautomer_of CHEBI:58489

[Term]
id: CHEBI:151310
name: 5-\{3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenoxy\}pentanoic acid
alt_id: CHEBI:41904
is_a: CHEBI:38338
relationship: has_functional_parent CHEBI:17418

[Term]
id: CHEBI:49259
name: (2S)-2-[(R)-1-carboxyethylamino]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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMDDRMIFTJHJGD-ZOUFZLKKDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06326 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17418
relationship: is_conjugate_acid_of CHEBI:15602


[Term]
id: CHEBI:55534
name: (R)-2-hydroxy-4-methylpentanoic acid
def: "A valeric acid derivative having an (R)-hydroxy substituent at the 2-position and a methyl substituent at the 4-position." []
synonym: "(2R)-2-hydroxy-4-methylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxy-4-methylvaleric acid" EXACT [ChEBI:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVRFTAZAXQPQHI-SCXRMYBXDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721731 "Beilstein Registry Number"
is_a: CHEBI:17893
relationship: has_functional_parent CHEBI:17418
relationship: is_conjugate_acid_of CHEBI:55535

[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." []
synonym: "(2R,3S)-2-hydroxy-3-methylvaleric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RILPIWOPNGRASR-BFTNZYFMDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721800 "Beilstein Registry Number"
is_a: CHEBI:17893
relationship: has_functional_parent CHEBI:17418
relationship: is_conjugate_acid_of CHEBI:55537

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLBWHJKXNZPCGO-YAQRNVERCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:17418
relationship: is_conjugate_acid_of CHEBI:58993

[Term]
id: CHEBI:25799
name: oxopentanoic acid
synonym: "oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O3" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:17418

[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" EXACT [KEGG COMPOUND:]
synonym: "2-Oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-ketovaleric acid" EXACT [ChEBI:]
synonym: "2-ketopentanoic acid" EXACT [ChemIDplus:]
synonym: "2-oxovaleric acid" EXACT [ChemIDplus:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDVFRMMRZOCFLS-QDQILVOLCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:635884 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01060004 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06255 "KEGG COMPOUND"
xref: KEGG COMPOUND:1821-02-9 "CAS Registry Number"
xref: ChemIDplus:1821-02-9 "CAS Registry Number"
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
alt_id: CHEBI:386362
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" EXACT [ChemIDplus:]
synonym: "alpha-ketoisocaproic acid" EXACT [ChemIDplus:]
synonym: "2-OXO-4-METHYLPENTANOIC ACID" EXACT [MSDchem:]
synonym: "4-Methyl-2-oxopentanoate" EXACT [KEGG COMPOUND:]
synonym: "2-Oxoisocaproate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKAJNAXTPSGJCU-FZOZFQFYCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:816-66-0 "CAS Registry Number"
xref: MSDchem:COI "MSDchem"
xref: KEGG COMPOUND:C00233 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:17865
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:33033

[Term]
id: CHEBI:45630
name: 4-oxopentanoic acid
alt_id: CHEBI:45628
alt_id: CHEBI:39149
def: "An oxopentanoic acid that has formula C5H8O3." []
synonym: "LAEVULINIC ACID" EXACT [MSDchem:]
synonym: "4-oxovaleric acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-ketovaleric acid" EXACT [ChemIDplus:]
synonym: "4-oxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-acetylpropionic acid" EXACT [ChemIDplus:]
synonym: "levulinic acid" EXACT [ChemIDplus:]
synonym: "beta-acetylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-ketovaleric acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-ketobutane-1-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Laevulinsaeure" EXACT [ChEBI:]
synonym: "LEVA" EXACT [ChemIDplus:]
synonym: "C5H8O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOOXCMJARBKPKM-QDQILVOLCJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060006 "LIPID MAPS instance"
xref: MSDchem:SHF "MSDchem"
xref: Beilstein:506796 "Beilstein Registry Number"
xref: ChemIDplus:123-76-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-76-2 "CAS Registry Number"
xref: Gmelin:164703 "Gmelin Registry Number"
is_a: CHEBI:25799
relationship: is_conjugate_acid_of CHEBI:39150

[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" EXACT [ChEBI:]
synonym: "3-Oxopentanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHSUFDYFOHSYHI-QDQILVOLCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1748703 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01060005 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02233 "KEGG COMPOUND"
is_a: CHEBI:47881
relationship: is_conjugate_acid_of CHEBI:20177
is_a: CHEBI:25799

[Term]
id: CHEBI:5296
name: gemfibrozil
alt_id: CHEBI:102994
def: "An aromatic ether that has formula C15H22O3." []
synonym: "Gemfibrozilo" EXACT INN [ChemIDplus:]
synonym: "gemfibrozilum" EXACT INN [ChemIDplus:]
synonym: "2,2-Dimethyl-5-(2,5-dimethylphenoxy)valeriansaeure" EXACT [ChemIDplus:]
synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeriansaeure" EXACT [ChemIDplus:]
synonym: "Gemfibrozil" EXACT [KEGG DRUG:]
synonym: "gemfibrozil" RELATED INN [ChemIDplus:]
synonym: "2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid" EXACT [ChemIDplus:]
synonym: "Lopid" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEMJJKBWTPKOJG-WYUMXYHSCS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00334 "KEGG DRUG"
xref: KEGG DRUG:25812-30-0 "CAS Registry Number"
xref: ChemIDplus:25812-30-0 "CAS Registry Number"
xref: Patent:US3674836 "Patent"
xref: Beilstein:1881200 "Beilstein Registry Number"
xref: Patent:DE1925423 "Patent"
xref: DrugBank:DB01241 "DrugBank"
xref: Patent:US4126637 "Patent"
is_a: CHEBI:35618
relationship: has_functional_parent CHEBI:17418
relationship: has_role CHEBI:35679

[Term]
id: CHEBI:39867
name: valproic acid
alt_id: CHEBI:115217
alt_id: CHEBI:39858
alt_id: CHEBI:9926
synonym: "DPA" RELATED [NIST Chemistry WebBook:]
synonym: "Valproinsaeure" EXACT [ChEBI:]
synonym: "acidum valproicum" EXACT INN [ChemIDplus:]
synonym: "acide valproique" EXACT INN [ChemIDplus:]
synonym: "dipropylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "acido valproico" EXACT INN [ChemIDplus:]
synonym: "2-n-propyl-n-valeric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Di-n-propylessigsaeure" EXACT [ChemIDplus:]
synonym: "n-DPA" EXACT [DrugBank:]
synonym: "2-PROPYL-PENTANOIC ACID" EXACT [MSDchem:]
synonym: "di-n-propylacetic acid" EXACT [ChemIDplus:]
synonym: "valproic acid" RELATED INN [ChemIDplus:]
synonym: "2-propylpentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Depakene" RELATED BRAND_NAME [KEGG DRUG:]
synonym: "2-propylvaleric acid" EXACT [ChemIDplus:]
synonym: "4-heptanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "C8H16O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCC(CCC)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIJJYAXOARWZEE-BGGKNDAXCP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:99-66-1 "CAS Registry Number"
xref: DrugBank:DB00313 "DrugBank"
xref: MSDchem:2PP "MSDchem"
xref: ChemIDplus:1750447 "Beilstein Registry Number"
xref: KEGG DRUG:D00399 "KEGG DRUG"
xref: ChemIDplus:99-66-1 "CAS Registry Number"
relationship: has_role CHEBI:35477
relationship: has_functional_parent CHEBI:17418

[Term]
id: CHEBI:30776
name: hexanoic acid
alt_id: CHEBI:5702
alt_id: CHEBI:113449
alt_id: CHEBI:40213
alt_id: CHEBI:24571
def: "A short-chain fatty acid that has formula C6H12O2." []
synonym: "hexoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]4-COOH" EXACT [IUPAC:]
synonym: "n-hexanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "caproic acid" EXACT [ChemIDplus:]
synonym: "hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "capronic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Hexylic acid" EXACT [KEGG COMPOUND:]
synonym: "n-Caproic acid" EXACT [KEGG COMPOUND:]
synonym: "Hexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "HEXANOIC ACID" EXACT [MSDchem:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUZZWVXGSFPDMH-QDQILVOLCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:773837 "Beilstein Registry Number"
xref: Gmelin:185066 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01010006 "LIPID MAPS instance"
xref: ChemIDplus:142-62-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:142-62-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01585 "KEGG COMPOUND"
xref: KEGG COMPOUND:142-62-1 "CAS Registry Number"
xref: MSDchem:6NA "MSDchem"
is_a: CHEBI:26666
is_a: CHEBI:39418
relationship: is_conjugate_acid_of CHEBI:17120

[Term]
id: CHEBI:17869
name: 6-hydroxyhexanoic acid
alt_id: CHEBI:2191
def: "A 6-hydroxy monocarboxylic acid that has formula C6H12O3." []
synonym: "6-hydroxyhexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-hydroxycaproic acid" EXACT [ChemIDplus:]
synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:]
synonym: "6-hydroxycaproic acid" EXACT [NIST Chemistry WebBook:]
synonym: "6-Hydroxyhexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWHLYPDWHHPVAA-FZOZFQFYCY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1191-25-9 "CAS Registry Number"
xref: Beilstein:1236785 "Beilstein Registry Number"
xref: ChemIDplus:1191-25-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050015 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06103 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:32383
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35971
is_a: CHEBI:10615

[Term]
id: CHEBI:17308
name: 2-oxohexanoic acid
alt_id: CHEBI:1256
def: "A 2-oxo monocarboxylic acid that has formula C6H10O3." []
synonym: "2-keto-n-caproic acid" EXACT [LIPID MAPS:]
synonym: "2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNIHZNNZJHYHLC-FZOZFQFYCL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060007 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00902 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:35177
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:30776

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDCLDNALSPBWPQ-FZOZFQFYCZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060008 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02122 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:47881

[Term]
id: CHEBI:27648
name: 3-oxohexanoyl-CoA
alt_id: CHEBI:1641
alt_id: CHEBI:20172
synonym: "3-Ketohexanoyl-coenzyme A" EXACT [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: "Coenzyme A, S-(3-oxohexanoate)" EXACT [ChemIDplus:]
synonym: "3-Oxohexanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Ketohexanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,41-42,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFOYYXQAVVYWKV-LQXCZCGCDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19774-86-8 "CAS Registry Number"
xref: KEGG COMPOUND:19774-86-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05269 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27540
relationship: has_functional_parent CHEBI:28422

[Term]
id: CHEBI:2165
name: 6-acetamido-3-oxohexanoic acid
def: "A 3-oxo monocarboxylic acid that has formula C8H13NO4." []
synonym: "6-Acetamido-3-oxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "6-acetamido-3-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-keto-6-acetamidohexanoate" EXACT [ChemIDplus:]
synonym: "C8H13NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/f/h9,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GICCYAKQXAHHKY-ULJANMDQCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03682 "KEGG COMPOUND"
xref: ChemIDplus:59403-50-8 "CAS Registry Number"
is_a: CHEBI:47881
relationship: has_functional_parent CHEBI:28422
relationship: is_conjugate_acid_of CHEBI:17982

[Term]
id: CHEBI:15623
name: 3-deoxy-D-glycero-hexo-2,5-diulosonic acid
alt_id: CHEBI:229
alt_id: CHEBI:18579
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" EXACT [UniProt:]
synonym: "3-Deoxy-D-glycero-2,5-hexodiulosonate" EXACT [KEGG COMPOUND:]
synonym: "2,5-Diketo-3-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "(4S)-4,6-Dihydroxy-2,5-dioxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)[C@@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBGYNIRCYXIAON-XJLVCLJADX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04349 "KEGG COMPOUND"
is_a: CHEBI:35951
relationship: has_functional_parent CHEBI:30776
relationship: is_conjugate_acid_of CHEBI:29071

[Term]
id: CHEBI:15624
name: (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid
alt_id: CHEBI:18581
alt_id: CHEBI:10902
alt_id: CHEBI:231
def: "A dioxo monocarboxylic acid that has formula C6H8O6." []
synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate" EXACT [ChEBI:]
synonym: "(4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid" EXACT [UniProt:]
synonym: "(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMUGYKFHMJLTOU-APCKPMDBDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04471 "KEGG COMPOUND"
is_a: CHEBI:35951
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35972


[Term]
id: CHEBI:27530
name: 4-hydroxy-2-oxohexanoic acid
alt_id: CHEBI:20376
alt_id: CHEBI:1839
def: "Hexanoic acid substituted at C-2 and C-4 with oxo and hydroxy groups respectively." []
synonym: "4-hydroxy-2-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-2-oxohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALFQPWXBAWHVDP-BGGKNDAXCK" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMFA01050343 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06762 "KEGG COMPOUND"
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35970
relationship: is_conjugate_acid_of CHEBI:53800

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIKUKXLMZJYPTL-BGGKNDAXCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1756645 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05242 "KEGG COMPOUND"
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35971

[Term]
id: CHEBI:15888
name: 5-oxohexanoic acid
alt_id: CHEBI:2114
alt_id: CHEBI:20621
def: "A 5-oxo monocarboxylic acid that has formula C6H10O3." []
synonym: "5-keto-n-caproic acid" EXACT [LIPID MAPS:]
synonym: "5-Ketocaproic acid" EXACT [ChemIDplus:]
synonym: "5-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Ketohexanoic acid" EXACT [ChemIDplus:]
synonym: "delta-Ketocaproic acid" EXACT [ChemIDplus:]
synonym: "gamma-Acetylbutyric acid" EXACT [ChemIDplus:]
synonym: "delta-Oxocaproic acid" EXACT [ChemIDplus:]
synonym: "4-Acetylbutyric acid" EXACT [KEGG COMPOUND:]
synonym: "5-Oxohexanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGTZCLMLSSAXLD-FZOZFQFYCJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060010 "LIPID MAPS instance"
xref: ChemIDplus:3128-06-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02129 "KEGG COMPOUND"
xref: KEGG COMPOUND:3128-06-1 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:12154
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35952

[Term]
id: CHEBI:2490
name: 6-oxohexanoic acid
def: "A 6-oxo monocarboxylic acid that has formula C6H10O3." []
synonym: "6-oxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxy caproic acid" RELATED [LIPID MAPS:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h5H,1-4H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNPPVRALIYXJBW-FZOZFQFYCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1752422 "Beilstein Registry Number"
xref: ChemIDplus:928-81-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06102 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01050015 "LIPID MAPS instance"
relationship: is_conjugate_acid_of CHEBI:18322
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35960

[Term]
id: CHEBI:15707
name: 2,6-dioxo-6-phenylhexanoic acid
alt_id: CHEBI:19405
alt_id: CHEBI:11459
alt_id: CHEBI:958
def: "A dioxo monocarboxylic acid that has formula C12H12O4." []
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" EXACT [KEGG COMPOUND:]
synonym: "C12H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CCCC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHAWELFEJQCZFJ-YAQRNVERCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03750 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
is_a: CHEBI:35951


[Term]
id: CHEBI:28376
name: 6-acetamido-2-oxohexanoic acid
alt_id: CHEBI:2163
alt_id: CHEBI:20690
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:30776

[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" EXACT [ChemIDplus:]
synonym: "C6H10O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)CC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APWDZEIBFNZVND-BGGKNDAXCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:109138-72-9 "CAS Registry Number"
is_a: CHEBI:35952
is_a: CHEBI:35969
relationship: has_functional_parent CHEBI:30776
relationship: is_conjugate_acid_of CHEBI:20051

[Term]
id: CHEBI:20052
name: 3-hydroxy-5-oxohexanoyl-CoA
synonym: "3-Hydroxy-5-oxohexanoyl-CoA" EXACT [UM-BBD:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,42-43,45,47H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTOOEXBCTAXFSU-WUMHPSQUDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0029 "UM-BBD compID"
relationship: has_functional_parent CHEBI:27540
relationship: has_functional_parent CHEBI:37032

[Term]
id: CHEBI:27540
name: hexanoyl-CoA
alt_id: CHEBI:43306
alt_id: CHEBI:5703
alt_id: CHEBI:24575
synonym: "Hexanoyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-hexanoate" EXACT [ChemIDplus:]
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: "Hexanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "hexanoyl-CoA" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,40-41,43,45H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEXFMSFODMQEPE-NIAXVYOBDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:78347 "Beilstein Registry Number"
xref: ChemIDplus:5060-32-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05270 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30776
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:45571
name: heptanoic acid
alt_id: CHEBI:24519
alt_id: CHEBI:278494
alt_id: CHEBI:45568
def: "A short-chain fatty acid that has formula C7H14O2." []
synonym: "heptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "heptylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Oenanthsaeure" EXACT [ChEBI:]
synonym: "enanthic acid" EXACT [NIST Chemistry WebBook:]
synonym: "n-heptanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]5-COOH" EXACT [IUPAC:]
synonym: "Heptansaeure" EXACT [ChEBI:]
synonym: "HEPTANOIC ACID" EXACT [MSDchem:]
synonym: "C7H14O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNWFXJYAOYHMED-FZOZFQFYCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:142428 "Gmelin Registry Number"
xref: ChemIDplus:111-14-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:111-14-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010007 "LIPID MAPS instance"
xref: Beilstein:1744723 "Beilstein Registry Number"
xref: MSDchem:SHV "MSDchem"
is_a: CHEBI:26666
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
relationship: has_functional_parent CHEBI:45571
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OABFYXXSGQYCAM-FROQBHARCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35871
relationship: has_functional_parent CHEBI:45571
is_a: CHEBI:25381


[Term]
id: CHEBI:39548
name: atorvastatin
alt_id: CHEBI:39538
alt_id: CHEBI:2910
alt_id: CHEBI:517180
def: "A dihydroxy monocarboxylic acid that has formula C33H35FN2O5." []
synonym: "Atorlip" EXACT BRAND_NAME [ChEBI:]
synonym: "atorvastatinium" EXACT INN [ChEBI:]
synonym: "atorvastatin" RELATED INN [ChemIDplus:]
synonym: "atorvastatina" EXACT INN [ChEBI:]
synonym: "atorvastatine" EXACT 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" EXACT [MSDchem:]
synonym: "(R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid" EXACT [ChemIDplus:]
synonym: "Atorvastatin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUKUURHRXDUEBC-WPPSOWBEDM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07474 "KEGG DRUG"
xref: Patent:EP409281 "Patent"
xref: Patent:US5273995 "Patent"
xref: DrugBank:DB01076 "DrugBank"
xref: MSDchem:117 "MSDchem"
xref: ChemIDplus:134523-00-5 "CAS Registry Number"
xref: KEGG COMPOUND:134523-00-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06834 "KEGG COMPOUND"
xref: Beilstein:8373630 "Beilstein Registry Number"
relationship: has_role CHEBI:35679
relationship: is_conjugate_acid_of CHEBI:50690
relationship: has_role CHEBI:35664
relationship: has_functional_parent CHEBI:45571
is_a: CHEBI:35972
is_a: CHEBI:26455

[Term]
id: CHEBI:37283
name: heptanoyl-CoA
synonym: "3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(heptanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,41-42,44,46H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHVYGJMBUXUTSX-LWDXSKPNDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:9607758 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:45571

[Term]
id: CHEBI:29004
name: (3R)-3-isopropenyl-6-oxoheptanoyl-CoA
alt_id: CHEBI:18561
alt_id: CHEBI:203
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMTHAXKUEKKCEY-WTKDJRLRDI" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0678 "UM-BBD compID"
xref: KEGG COMPOUND:C11407 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37283
relationship: has_functional_parent CHEBI:37287

[Term]
id: CHEBI:212
name: (3S)-3-isopropenyl-6-oxoheptanoyl-CoA
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMTHAXKUEKKCEY-XYZYANJTDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11421 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37283
relationship: has_functional_parent CHEBI:37291

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-GFOLWQNVDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725660 "Beilstein Registry Number"
is_a: CHEBI:35960
relationship: has_functional_parent CHEBI:45571
relationship: is_conjugate_acid_of CHEBI:29001
relationship: is_enantiomer_of CHEBI:37291

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJOIWWRMLFSDTM-MTKRLYFKDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7805390 "Beilstein Registry Number"
is_a: CHEBI:35960
relationship: has_functional_parent CHEBI:45571
relationship: is_conjugate_acid_of CHEBI:211
relationship: is_enantiomer_of CHEBI:37287

[Term]
id: CHEBI:35547
name: perfluoroheptanoic acid
alt_id: CHEBI:389450
def: "A fluoroalkanoic acid that has formula C7HF13O2." []
synonym: "tridecafluoroheptanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "tridecafluoro-1-heptanoic acid" EXACT [ChemIDplus:]
synonym: "perfluoro-n-heptanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWBAMYVPMDSJGQ-PKSOQXRJCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1808210 "Beilstein Registry Number"
xref: ChemIDplus:375-85-9 "CAS Registry Number"
xref: Gmelin:589811 "Gmelin Registry Number"
is_a: CHEBI:35551
relationship: has_functional_parent CHEBI:38847
relationship: has_functional_parent CHEBI:45571

[Term]
id: CHEBI:28837
name: octanoic acid
alt_id: CHEBI:3373
alt_id: CHEBI:44501
alt_id: CHEBI:25648
alt_id: CHEBI:278620
def: "A short-chain fatty acid that has formula C8H16O2." []
synonym: "octanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]6-COOH" EXACT [IUPAC:]
synonym: "octoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Kaprylsaeure" EXACT [ChEBI:]
synonym: "Octansaeure" EXACT [ChEBI:]
synonym: "Octylic acid" EXACT [KEGG COMPOUND:]
synonym: "Caprylic acid" EXACT [KEGG COMPOUND:]
synonym: "Octanoic acid" EXACT [KEGG COMPOUND:]
synonym: "OCTANOIC ACID (CAPRYLIC ACID)" EXACT [MSDchem:]
synonym: "C8H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWZKQHOCKIZLMA-BGGKNDAXCD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:124-07-2 "CAS Registry Number"
xref: Beilstein:1747180 "Beilstein Registry Number"
xref: Gmelin:142966 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01010008 "LIPID MAPS instance"
xref: ChemIDplus:124-07-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06423 "KEGG COMPOUND"
xref: KEGG COMPOUND:124-07-2 "CAS Registry Number"
xref: MSDchem:OCA "MSDchem"
is_a: CHEBI:26666
relationship: is_conjugate_acid_of CHEBI:25646
is_a: CHEBI:39418

[Term]
id: CHEBI:15533
name: octanoyl-CoA
alt_id: CHEBI:7724
alt_id: CHEBI:41542
alt_id: CHEBI:14681
alt_id: CHEBI:25651
def: "The S-octanoyl derivative of coenzyme A." []
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" EXACT [ChemIDplus:]
synonym: "Octanoyl-coa" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-octanoate" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQMZYOXOBSXMII-WXBBAMDSDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1264-52-4 "CAS Registry Number"
xref: UM-BBD:c0048 "UM-BBD compID"
xref: Beilstein:6562085 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01944 "KEGG COMPOUND"
xref: ChEBI:c0048 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:28837
relationship: is_conjugate_acid_of CHEBI:57386
is_a: CHEBI:17984

[Term]
id: CHEBI:28573
name: (R)-3-hydroxyoctanoyl-CoA
alt_id: CHEBI:324
alt_id: CHEBI:18668
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-Hydroxycapryloyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATVGTMKWKDUCMS-BWKNBXPTDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05278 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15533
relationship: has_functional_parent CHEBI:37099

[Term]
id: CHEBI:28632
name: (S)-3-hydroxyoctanoyl-CoA
alt_id: CHEBI:18781
alt_id: CHEBI:420
alt_id: CHEBI:18750
alt_id: CHEBI:395
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" EXACT [ChEBI:]
synonym: "(S)-Hydroxyoctanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxyoctanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxycapryloyl-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATVGTMKWKDUCMS-VJKOUTEMDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05266 "KEGG COMPOUND"
xref: KEGG COMPOUND:C05277 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37100
relationship: has_functional_parent CHEBI:15533

[Term]
id: CHEBI:28264
name: 3-oxooctanoyl-CoA
alt_id: CHEBI:20175
alt_id: CHEBI:1645
synonym: "3-oxooctanoyl-coenzyme A" EXACT [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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPIVBCGRGVNDDT-LYAJHCIPDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05267 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15533
relationship: has_functional_parent CHEBI:44680

[Term]
id: CHEBI:37098
name: 3-hydroxyoctanoic acid
def: "A 3-hydroxy monocarboxylic acid that has formula C6H16O3." []
synonym: "3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxycaprylic acid" EXACT [ChEBI:]
synonym: "C6H16O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDPLAKGOSZHTPH-KZFATGLACI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050021 "LIPID MAPS instance"
xref: ChemIDplus:14292-27-4 "CAS Registry Number"
xref: Beilstein:1722650 "Beilstein Registry Number"
xref: Beilstein:1760767 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28837
is_a: CHEBI:35969

[Term]
id: CHEBI:37099
name: (R)-3-hydroxyoctanoic acid
def: "A 3-hydroxyoctanoic acid that has formula C6H16O3." []
synonym: "(3R)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-3-hydroxycaprylic acid" EXACT [ChEBI:]
synonym: "C6H16O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDPLAKGOSZHTPH-WHOHDODWDR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050314 "LIPID MAPS instance"
xref: Beilstein:1722648 "Beilstein Registry Number"
is_a: CHEBI:37098
relationship: is_enantiomer_of CHEBI:37100

[Term]
id: CHEBI:37100
name: (S)-3-hydroxyoctanoic acid
def: "A 3-hydroxyoctanoic acid that has formula C6H16O3." []
synonym: "(3S)-3-hydroxyoctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3-hydroxycaprylic acid" EXACT [ChEBI:]
synonym: "C6H16O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H](O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDPLAKGOSZHTPH-OXBADOFXDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722649 "Beilstein Registry Number"
is_a: CHEBI:37098
relationship: is_enantiomer_of CHEBI:37099

[Term]
id: CHEBI:44680
name: 3-oxooctanoic acid
alt_id: CHEBI:37106
alt_id: CHEBI:44675
def: "A 3-oxo monocarboxylic acid that has formula C8H14O3." []
synonym: "3-oxooctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-keto-n-caprylic acid" EXACT [LIPID MAPS:]
synonym: "3-Ketooctanoic acid" EXACT [ChemIDplus:]
synonym: "C8H14O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWNRRWJFOZIGQZ-KZFATGLACV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060017 "LIPID MAPS instance"
xref: Beilstein:1761409 "Beilstein Registry Number"
xref: ChemIDplus:13283-91-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28837
is_a: CHEBI:47881

[Term]
id: CHEBI:35549
name: perfluorooctanoic acid
alt_id: CHEBI:390268
def: "A fluoroalkanoic acid that has formula C8HF15O2." []
synonym: "PFOA" EXACT [ChemIDplus:]
synonym: "perfluoro-n-octanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "pentadecafluorooctanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentadecafluoro-1-octanoic acid" EXACT [ChemIDplus:]
synonym: "perfluoroheptanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "perfluorocaprylic acid" EXACT [ChemIDplus:]
synonym: "perfluorooctanoic acid" EXACT [ChemIDplus:]
synonym: "pentadecafluoro-n-octanoic acid" EXACT [ChemIDplus:]
synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNGREZUHAYWORS-LQFNOIFHCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:335-67-1 "CAS Registry Number"
xref: Gmelin:34320 "Gmelin Registry Number"
xref: ChemIDplus:1809678 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:335-67-1 "CAS Registry Number"
is_a: CHEBI:35551
relationship: has_functional_parent CHEBI:38826
relationship: has_functional_parent CHEBI:28837

[Term]
id: CHEBI:49265
name: 8-[(1R,2R)-3-oxo-2-\{(Z)-pent-2-en-1-yl\}cyclopentyl]octanoic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZXZFDKIRZBJEP-VSUHVYTRDM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA02010006 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:28837
relationship: is_conjugate_acid_of CHEBI:15720

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQBGVZDRJBTLDN-XWKXFZRBCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722781 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28837
is_a: CHEBI:24654

[Term]
id: CHEBI:29019
name: nonanoic acid
alt_id: CHEBI:7616
alt_id: CHEBI:278619
alt_id: CHEBI:25861
def: "A short-chain fatty acid that has formula C9H18O2." []
synonym: "nonoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]7-COOH" EXACT [IUPAC:]
synonym: "n-nonanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Nonansaeure" EXACT [ChEBI:]
synonym: "nonylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Pelargonsaeure" EXACT [ChEBI:]
synonym: "nonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nonanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Pelargonic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBUKVWPVBMHYJY-KZFATGLACF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:112-05-0 "CAS Registry Number"
xref: Beilstein:1752351 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01010009 "LIPID MAPS instance"
xref: ChemIDplus:112-05-0 "CAS Registry Number"
xref: Gmelin:185341 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01601 "KEGG COMPOUND"
xref: KEGG COMPOUND:112-05-0 "CAS Registry Number"
is_a: CHEBI:26666
relationship: has_parent_hydride CHEBI:32892
relationship: is_conjugate_acid_of CHEBI:32361
is_a: CHEBI:39418

[Term]
id: CHEBI:27770
name: nonanoyl-CoA
alt_id: CHEBI:25581
alt_id: CHEBI:7617
synonym: "Coenzyme A, S-nonanoate" EXACT [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" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,43-44,46,48H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLDUTYVSAGSKIV-MHHWRGARDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17331-98-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01942 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29019
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:38397
name: heptadecafluorononanoic acid
alt_id: CHEBI:390267
def: "An organofluorine compound that has formula C9HF17O2." []
synonym: "Heptadecafluornonansaeure" EXACT [ChEBI:]
synonym: "PFNA" EXACT [ChEBI:]
synonym: "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "perfluorononan-1-oic acid" EXACT [ChemIDplus:]
synonym: "perfluoro-n-nonanoic acid" EXACT [ChemIDplus:]
synonym: "heptadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Heptadekafluornonansaeure" EXACT [ChEBI:]
synonym: "Perfluornonansaeure" EXACT [ChEBI:]
synonym: "perfluorononanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZUFPBIDKMEQEQ-LELJVTLKCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:375-95-1 "CAS Registry Number"
xref: Gmelin:317302 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:375-95-1 "CAS Registry Number"
xref: Beilstein:1897287 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:29019
is_a: CHEBI:37143

[Term]
id: CHEBI:38398
name: hexadecafluorononanoic acid
synonym: "Hexadekafluornonansaeure" EXACT [ChEBI:]
synonym: "hexadecafluorononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:29019

[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" EXACT [NIST Chemistry WebBook:]
synonym: "omega-H-Hexadekafluornonansaeure" EXACT [NIST Chemistry WebBook:]
synonym: "hexadecafluoro-nonanoic acid" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C9H2F16O2" RELATED FORMULA [ChEBI:]
synonym: "[H]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(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RARQGXBOCXOJPM-HXTKINSTCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1810228 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:76-21-1 "CAS Registry Number"
xref: ChemIDplus:76-21-1 "CAS Registry Number"
is_a: CHEBI:38398

[Term]
id: CHEBI:10575
name: gamma-nonanolactone
is_a: CHEBI:22950
relationship: has_functional_parent CHEBI:29019

[Term]
id: CHEBI:2247
name: 7,8-diaminononanoic acid
def: "An amino monocarboxylic acid that has formula C9H20N2O2." []
synonym: "7,8-Diaminononanoate" EXACT [KEGG COMPOUND:]
synonym: "7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C(N)CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-XWKXFZRBCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01037 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29019
relationship: is_conjugate_acid_of CHEBI:17830
relationship: is_conjugate_base_of CHEBI:58500
is_a: CHEBI:52448

[Term]
id: CHEBI:42085
name: (7R,8S)-7,8-diaminononanoic acid
def: "A 7,8-diaminononanoic acid that has formula C9H20N2O2." []
synonym: "7,8-DIAMINO-NONANOIC ACID" EXACT [MSDchem:]
synonym: "(7R,8S)-7,8-diaminononanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)[C@H](N)CCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCEGBPIYGIWCDH-YYQRENFRDI" EXACT InChIKey [ChEBI:]
xref: MSDchem:DNN "MSDchem"
is_a: CHEBI:2247

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHDOPXQMNJDYDK-WXRBYKJCCF" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMFA01060022 "LIPID MAPS instance"
xref: Beilstein:636253 "Beilstein Registry Number"
xref: ChEBI:13139-94-1 "CAS Registry Number"
is_a: CHEBI:35910
relationship: has_functional_parent CHEBI:29019
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: "(2R)-2-hydroxynonanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H18O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18O3/c1-2-3-4-5-6-7-8(10)9(11)12/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m1/s1/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTJFTHOOADNOOS-XZZDZRIKDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7198003 "Beilstein Registry Number"
is_a: CHEBI:17893
relationship: has_functional_parent CHEBI:29019
relationship: is_conjugate_acid_of CHEBI:55540

[Term]
id: CHEBI:26666
name: short-chain fatty acid
def: "An aliphatic monocarboxylic acid with a chain length of less than C10." []
synonym: "short-chain fatty acids" EXACT [ChEBI:]
is_a: CHEBI:35366

[Term]
id: CHEBI:22959
name: butenoic acid
synonym: "butenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:25413

[Term]
id: CHEBI:17217
name: but-2-enoic acid
alt_id: CHEBI:19484
alt_id: CHEBI:1027
def: "A butenoic acid that has formula C4H6O2." []
synonym: "but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Crotonic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Butenoate" EXACT [KEGG COMPOUND:]
synonym: "2-Butenoic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-JSWHHWTPCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1098434 "Beilstein Registry Number"
xref: KEGG COMPOUND:3724-65-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01771 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZXLUQGYWMMWCS-WYUMXYHSCW" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0393 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWPYRLHJCKHRRG-WYUMXYHSCG" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0400 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17217
is_a: CHEBI:49302

[Term]
id: CHEBI:36253
name: isocrotonic acid
def: "A but-2-enoic acid that has formula C4H6O2." []
synonym: "(2Z)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-Butenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-Crotonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-2-Butenoic Acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis-Crotonic Acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]\\C(C)=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2-/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-QDJCIWBFDH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030194 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:503-64-0 "CAS Registry Number"
xref: ChemIDplus:503-64-0 "CAS Registry Number"
xref: Beilstein:1719942 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:36254
is_a: CHEBI:17217

[Term]
id: CHEBI:41131
name: crotonic acid
alt_id: CHEBI:41125
alt_id: CHEBI:36250
def: "A but-2-enoic acid that has formula C4H6O2." []
synonym: "trans-Crotonic Acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-but-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-Crotonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-2-Butenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-2-Butenoic acid" EXACT [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]\\C(C)=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDHQCZJRKDOVOX-GSMIJIFMDZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030195 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:107-93-7 "CAS Registry Number"
xref: Beilstein:1719943 "Beilstein Registry Number"
xref: ChemIDplus:107-93-7 "CAS Registry Number"
is_a: CHEBI:17217
relationship: is_conjugate_acid_of CHEBI:35899

[Term]
id: CHEBI:15473
name: crotonoyl-CoA
alt_id: CHEBI:14032
alt_id: CHEBI:23408
alt_id: CHEBI:3928
alt_id: CHEBI:14031
alt_id: CHEBI:41612
def: "The (E)-isomer of but-2-enoyl-CoA." []
synonym: "trans-butyr-2-enoyl-CoA" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Crotonoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Crotonyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,38-39,41,43H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-DGDXKRCYDZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0032 "UM-BBD compID"
xref: KEGG COMPOUND:C00877 "KEGG COMPOUND"
xref: MSDchem:COO "MSDchem"
is_a: CHEBI:36926
relationship: has_functional_parent CHEBI:41131
relationship: is_conjugate_acid_of CHEBI:57332

[Term]
id: CHEBI:36926
name: but-2-enoyl-CoA
alt_id: CHEBI:13921
alt_id: CHEBI:11531
def: "A butenoyl-CoA that has formula C25H40N7O17P3S." []
synonym: "S-But-2-enoylcoenzyme A" EXACT [ChemIDplus:]
synonym: "But-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
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: "2-Butenoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,38-39,41,43H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFWWCMJSYSSPSK-INTNGWMXDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00877 "KEGG COMPOUND"
xref: ChemIDplus:992-67-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17217
relationship: is_conjugate_acid_of CHEBI:58669
is_a: CHEBI:22961
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15486
name: 3-methylbut-2-enoyl-CoA
alt_id: CHEBI:1599
alt_id: CHEBI:4615
alt_id: CHEBI:11853
alt_id: CHEBI:11858
alt_id: CHEBI:23802
alt_id: CHEBI:20128
def: "The S-(3-methylbut-2-enoyl) derivative of coenzyme A." []
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-Methylcrotonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Methylbut-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Methylcrotonoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Dimethylacryloyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXIPALATIYNHJN-ZMMOAUCADM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03069 "KEGG COMPOUND"
xref: KEGG COMPOUND:C02973 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36926
relationship: has_functional_parent CHEBI:37127
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57344

[Term]
id: CHEBI:37127
name: 3-methylbut-2-enoic acid
alt_id: CHEBI:288688
synonym: "3,3-Dimethylacrylic acid" EXACT [ChemIDplus:]
synonym: "beta-Methylcrotonic acid;" EXACT [NIST Chemistry WebBook:]
synonym: "3-Methyl-2-butenoic acid" EXACT [ChemIDplus:]
synonym: "3-Methylcrotonic acid" EXACT [ChemIDplus:]
synonym: "beta,beta-Dimethylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta,beta-Dimethacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Senecioic acid" EXACT [ChemIDplus:]
synonym: "3-methylbut-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "SENECIC ACID" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYPNJNDODFVZLE-BRMMOCHJCJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:541-47-9 "CAS Registry Number"
xref: Beilstein:1720305 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01020097 "LIPID MAPS instance"
xref: ChemIDplus:541-47-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17217

[Term]
id: CHEBI:50654
name: but-2-enoate ester
synonym: "but-2-enoate esters" EXACT [ChEBI:]
synonym: "2-butenoate ester" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:17217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOENJWUGVSLZDQ-NCLHDQKXBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5856068 "Beilstein Registry Number"
xref: KEGG COMPOUND:87340-27-0 "CAS Registry Number"
xref: ChemIDplus:87340-27-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10410 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:87340-27-0 "CAS Registry Number"
is_a: CHEBI:38522
is_a: CHEBI:50654

[Term]
id: CHEBI:35897
name: but-3-enoic acid
def: "A butenoic acid that has formula C4H6O2." []
synonym: "ethenylacetic acid" EXACT [ChemIDplus:]
synonym: "beta-butenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-butenoic acid" EXACT [ChemIDplus:]
synonym: "but-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinylacetic acid" EXACT [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVEOYINWKBTPIZ-JSWHHWTPCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:362641 "Gmelin Registry Number"
xref: ChemIDplus:625-38-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:625-38-7 "CAS Registry Number"
xref: Beilstein:1699159 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030004 "LIPID MAPS instance"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZGJCDWVAPDSDE-UWYAECKZDX" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0759 "UM-BBD compID"
relationship: has_functional_parent CHEBI:35897
is_a: CHEBI:35910

[Term]
id: CHEBI:29011
name: cis-4-(1-hydroxy-2-naphthyl)-2-oxobut-3-enoic acid
alt_id: CHEBI:10477
alt_id: CHEBI:23296
relationship: has_functional_parent CHEBI:35897
is_a: CHEBI:35910

[Term]
id: CHEBI:24580
name: hexenoic acid
synonym: "hexenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26666
is_a: CHEBI:25413

[Term]
id: CHEBI:38355
name: hex-4-enoic acid
def: "A hexenoic acid that has formula C6H10O2." []
synonym: "gamma-hexenoic acid" EXACT [LIPID MAPS:]
synonym: "hex-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hexenoic acid" EXACT [LIPID MAPS:]
synonym: "C6H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIDHFQDUBOVBKZ-QDQILVOLCI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030010 "LIPID MAPS instance"
xref: Beilstein:1720995 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-FZOZFQFYCH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:38351
relationship: has_functional_parent CHEBI:38355

[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" EXACT [KEGG COMPOUND:]
synonym: "2-Oxohex-trans-4-enoate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C=C\\CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-VRVFJHGXDK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060174 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06761 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:19751
is_a: CHEBI:38353
relationship: has_functional_parent CHEBI:38356

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2-/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGNKMQBCAVIQOR-ZHJZXZFFDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2075122 "Beilstein Registry Number"
is_a: CHEBI:38353
relationship: is_conjugate_acid_of CHEBI:38354
relationship: has_functional_parent CHEBI:38357

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2+/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIDHFQDUBOVBKZ-JKTIVZBJDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720997 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030010 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h2-3H,4-5H2,1H3,(H,7,8)/b3-2-/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIDHFQDUBOVBKZ-JPIXSMCPDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720996 "Beilstein Registry Number"
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 and carrying various substituents at the 4-, 5-, 6- and 7-positions" []
synonym: "acidum mycophenolicum" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "Mycophenolsaeure" EXACT [ChemIDplus:]
synonym: "Mycophenolate" EXACT [ChemIDplus:]
synonym: "acide mycophenolique" EXACT INN [ChemIDplus:]
synonym: "mycophenolic acid" RELATED INN [KEGG DRUG:]
synonym: "(E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid" EXACT [ChemIDplus:]
synonym: "Micofenolico acido" EXACT [ChemIDplus:]
synonym: "C17H20O6" RELATED FORMULA [ChEBI:]
synonym: "COc1c(C)c2COC(=O)c2c(O)c1C\\C=C(/C)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPNSFSBZBAHARI-NMYHMHKZDH" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:24280-93-1 "CAS Registry Number"
xref: DrugBank:24280-93-1 "CAS Registry Number"
xref: Patent:US4753935 "Patent"
xref: KEGG DRUG:D05096 "KEGG DRUG"
xref: ChemIDplus:24280-93-1 "CAS Registry Number"
xref: DrugBank:DB01024 "DrugBank"
xref: Beilstein:318158 "Beilstein Registry Number"
xref: MSDchem:MOA "MSDchem"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:22582
relationship: has_role CHEBI:53746
relationship: has_role CHEBI:35705
is_a: CHEBI:38831
relationship: has_functional_parent CHEBI:38355

[Term]
id: CHEBI:49283
name: hex-3-enoic acid
synonym: "[H]C(CC)=CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXHDAWYDNSXJQM-QDQILVOLCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24580

[Term]
id: CHEBI:49284
name: cis-hex-3-enoic acid
def: "A hex-3-enoic acid that has formula C6H10O2." []
synonym: "cis-3-Hexenoic acid" EXACT [ChemIDplus:]
synonym: "(3Z)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3Z)-3-Hexenoic acid" EXACT [ChemIDplus:]
synonym: "(Z)-3-Hexenoic acid" EXACT [ChemIDplus:]
synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC\\C=C/CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXHDAWYDNSXJQM-OKNCDVIEDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1775-43-5 "CAS Registry Number"
xref: Beilstein:1902955 "Beilstein Registry Number"
is_a: CHEBI:49283

[Term]
id: CHEBI:49285
name: trans-hex-3-enoic acid
def: "A hex-3-enoic acid that has formula C6H10O2." []
synonym: "(3E)-hex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-3-Hexenoic acid" EXACT [ChemIDplus:]
synonym: "(3E)-3-Hexenoic acid" EXACT [ChemIDplus:]
synonym: "(E)-3-Hexenoic acid" EXACT [ChEBI:]
synonym: "C6H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC\\C=C\\CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXHDAWYDNSXJQM-YANGYFCFDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1577-18-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030009 "LIPID MAPS instance"
xref: Beilstein:1700862 "Beilstein Registry Number"
is_a: CHEBI:49283

[Term]
id: CHEBI:49293
name: 6-hydroxyhex-3-enoic acid
def: "A hydroxy monocarboxylic acid that has formula C6H10O3." []
synonym: "6-hydroxy-3-hexenoic acid" EXACT [ChEBI:]
synonym: "6-hydroxyhex-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCO)=CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9/h1-2,7H,3-5H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCTFRVNMBORSRQ-FZOZFQFYCW" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:49283
is_a: CHEBI:35868

[Term]
id: CHEBI:49281
name: 6-hydroxyhex-3-enoyl-CoA
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: "6-hydroxy-3-hexenoyl-CoA" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,41-42,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZHMFZAKYSAIGU-LQXCZCGCDA" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:49293

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,41-42,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZHMFZAKYSAIGU-WBYMEDIBDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49281

[Term]
id: CHEBI:25897
name: pentenoic acid
synonym: "pentenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25413
is_a: CHEBI:26666

[Term]
id: CHEBI:35936
name: pent-4-enoic acid
def: "A pentenoic acid that has formula C5H8O2." []
synonym: "allyl acetic acid" EXACT [LIPID MAPS:]
synonym: "allylacetic acid" EXACT [ChemIDplus:]
synonym: "pent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pentenoic acid" EXACT [ChemIDplus:]
synonym: "Delta(4)-pentenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVAMZGADVCBITI-BRMMOCHJCI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030007 "LIPID MAPS instance"
xref: Beilstein:1633696 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:591-80-0 "CAS Registry Number"
xref: ChemIDplus:591-80-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2-keto-4-pentenoic acid" EXACT [ChemIDplus:]
synonym: "2-oxopent-4-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O3" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)C(=O)CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOXRYJAWRSNUJD-QDQILVOLCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20406-62-6 "CAS Registry Number"
xref: Beilstein:1851398 "Beilstein Registry Number"
is_a: CHEBI:35910
relationship: is_conjugate_acid_of CHEBI:11641
relationship: has_functional_parent CHEBI:35936
relationship: is_tautomer_of CHEBI:18355

[Term]
id: CHEBI:35939
name: pent-2-enoic acid
def: "A pentenoic acid that has formula C5H8O2." []
synonym: "2-pentenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta-ethyl acrylic acid" EXACT [LIPID MAPS:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIYBQIKDCADOSF-BRMMOCHJCH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:626-98-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030005 "LIPID MAPS instance"
xref: ChemIDplus:626-98-2 "CAS Registry Number"
is_a: CHEBI:25897

[Term]
id: CHEBI:28993
name: cis-acetylacrylic acid
alt_id: CHEBI:10481
alt_id: CHEBI:23305
relationship: has_functional_parent CHEBI:35939

[Term]
id: CHEBI:38366
name: trans-pent-2-enoic acid
alt_id: CHEBI:288739
def: "A pent-2-enoic acid that has formula C5H8O2." []
synonym: "trans-2-pentenoic acid" EXACT [ChemIDplus:]
synonym: "(E)-2-pentenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-2-pentenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans-alpha,beta-penteneoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-pent-2-en-1-oic acid" EXACT [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIYBQIKDCADOSF-QYPRIRBSDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13991-37-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:13991-37-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030005 "LIPID MAPS instance"
is_a: CHEBI:35939

[Term]
id: CHEBI:38367
name: cis-pent-2-enoic acid
alt_id: CHEBI:288723
def: "A pent-2-enoic acid that has formula C5H8O2." []
synonym: "(Z)-2-pentenoic acid" EXACT [ChEBI:]
synonym: "(2Z)-pent-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-alpha,beta-penteneoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3-/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIYBQIKDCADOSF-HMAZPXREDX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16666-42-5 "CAS Registry Number"
is_a: CHEBI:35939

[Term]
id: CHEBI:38368
name: pent-3-enoic acid
def: "A pentenoic acid that has formula C5H8O2." []
synonym: "pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-pentenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta-penteic acid" EXACT [LIPID MAPS:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(O)=O)=CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIUWNILCHFBLEQ-BRMMOCHJCR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5204-64-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030006 "LIPID MAPS instance"
xref: ChemIDplus:5204-64-8 "CAS Registry Number"
is_a: CHEBI:25897

[Term]
id: CHEBI:38369
name: cis-pent-3-enoic acid
def: "A pent-3-enoic acid that has formula C5H8O2." []
synonym: "(Z)-3-pentenoic acid" EXACT [ChEBI:]
synonym: "cis-beta,gamma-penteneoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(3Z)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2-/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIUWNILCHFBLEQ-HGDJGCHTDV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:33698-87-2 "CAS Registry Number"
xref: ChemIDplus:33698-87-2 "CAS Registry Number"
is_a: CHEBI:38368

[Term]
id: CHEBI:38370
name: trans-pent-3-enoic acid
def: "A pent-3-enoic acid that has formula C5H8O2." []
synonym: "(3E)-pent-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-pent-3-en-1-oic acid" EXACT [ChemIDplus:]
synonym: "(E)-3-pentenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIUWNILCHFBLEQ-QUHBZEQIDH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1617-32-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030006 "LIPID MAPS instance"
xref: ChemIDplus:1617-32-9 "CAS Registry Number"
is_a: CHEBI:38368

[Term]
id: CHEBI:45133
name: pivalic acid
alt_id: CHEBI:276172
alt_id: CHEBI:45132
alt_id: CHEBI:35815
def: "A short-chain fatty acid that has formula C5H10O2." []
synonym: "PIVALIC ACID" EXACT [MSDchem:]
synonym: "alpha,alpha-dimethylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "neopentanoic acid" EXACT [ChemIDplus:]
synonym: "trimethylacetic acid" EXACT [ChemIDplus:]
synonym: "2,2-dimethylpropionic acid" EXACT [ChemIDplus:]
synonym: "tert-pentanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "dimethylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2,2-dimethylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUGYQRQAERSCNH-BRMMOCHJCB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020073 "LIPID MAPS instance"
xref: MSDchem:PIV "MSDchem"
xref: ChemIDplus:75-98-9 "CAS Registry Number"
xref: Gmelin:82375 "Gmelin Registry Number"
xref: Beilstein:969480 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-98-9 "CAS Registry Number"
is_a: CHEBI:26666

[Term]
id: CHEBI:50784
name: pivalate ester
synonym: "pivalate esters" EXACT [ChEBI:]
synonym: "trimethylacetate esters" EXACT [ChEBI:]
synonym: "2,2-dimethylpropionate esters" EXACT [ChEBI:]
synonym: "trimethylacetate ester" EXACT [ChEBI:]
synonym: "pivalate ester" EXACT [ChEBI:]
synonym: "2,2-dimethylpropionate ester" EXACT [ChEBI:]
synonym: "2,2-dimethylpropanoate esters" EXACT [ChEBI:]
synonym: "2,2-dimethylpropanoate ester" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:45133

[Term]
id: CHEBI:50782
name: 11-deoxycorticosterone pivalate
def: "A pivalate ester that has formula C26H38O4." []
synonym: "Deoxycorticosterone trimethylacetate" EXACT [ChemIDplus:]
synonym: "DOCP" EXACT [DrugBank:]
synonym: "DTMA" EXACT [DrugBank:]
synonym: "Deoxycortone Trimethylacetate" EXACT [DrugBank:]
synonym: "Desoxycortone Pivalate" EXACT [DrugBank:]
synonym: "3,20-dioxopregn-4-en-21-yl 2,2-dimethylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxycorticosterone pivalate" EXACT [ChemIDplus:]
synonym: "Desoxycorticosterone Trimethylacetate" EXACT [DrugBank:]
synonym: "Deoxycortone pivalate" EXACT [ChemIDplus:]
synonym: "11-Deoxycorticosterone, pivalate" EXACT [NIST Chemistry WebBook:]
synonym: "Desoxycorticosterone pivalate" EXACT [ChemIDplus:]
synonym: "C26H38O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@]([H])(CC[C@@]24[H])C(=O)COC(=O)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVOIQBFMTVCINR-WWMZEODYBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3174879 "Beilstein Registry Number"
xref: DrugBank:DB01134 "DrugBank"
xref: ChemIDplus:808-48-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:808-48-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16827
is_a: CHEBI:50784
is_a: CHEBI:25354

[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" EXACT [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@@]3(F)[C@@]2([H])C[C@H](F)C4=CC(=O)C=C[C@]34C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWRMHDSINXPDHB-OJAGFMMFBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2002-29-1 "CAS Registry Number"
xref: DrugBank:DB00663 "DrugBank"
xref: KEGG DRUG:D01464 "KEGG DRUG"
is_a: CHEBI:50784
relationship: has_functional_parent CHEBI:34764
relationship: has_role CHEBI:35472
is_a: CHEBI:24261
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:36885

[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:26666

[Term]
id: CHEBI:35962
name: sorbic acid
def: "A hexadienoic acid that has formula C6H8O2." []
synonym: "Sorbinsaeure" EXACT [ChEBI:]
synonym: "hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Hexadiensaeure" EXACT [ChEBI:]
synonym: "2,4-hexadienoic acid" EXACT [ChemIDplus:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CC([H])=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-QDQILVOLCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1741831 "Beilstein Registry Number"
xref: ChemIDplus:22500-92-1 "CAS Registry Number"
is_a: CHEBI:24555
relationship: is_conjugate_acid_of CHEBI:36550

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKVFPMUIZMNOHF-YIXVJFMTDT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:35962
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CULGWEQEASHZHP-FANLRXMVDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07734 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35962
is_a: CHEBI:35960
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:19327

[Term]
id: CHEBI:17820
name: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
alt_id: CHEBI:11458
alt_id: CHEBI:11588
alt_id: CHEBI:1137
alt_id: CHEBI:19619
alt_id: CHEBI:11587
def: "A 6-oxo monocarboxylic acid that has formula C12H10O4." []
synonym: "2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dioxo-6-phenylhexa-3-enoate" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-6-oxo-6-phenylhexa-2,4-dienoate" EXACT [KEGG COMPOUND:]
synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(\\O)=C\\C=C\\C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8-/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDRDHXDYMGUCKE-QTLLXJRGDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01273 "KEGG COMPOUND"
xref: ChEBI:c0374 "UM-BBD compID"
relationship: has_functional_parent CHEBI:35962
is_a: CHEBI:35960
is_a: CHEBI:49302


[Term]
id: CHEBI:36537
name: 2-Hydroxy-6-oxo-(2'-aminophenyl)-hexa-2,4-dienoate
alt_id: CHEBI:19616
alt_id: CHEBI:1133
relationship: has_functional_parent CHEBI:35962
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWGXDZHCLRMDFE-NCMUMGSKDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07731 "KEGG COMPOUND"
is_a: CHEBI:35960
relationship: has_functional_parent CHEBI:35962
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:36538

[Term]
id: CHEBI:38358
name: (2E,4E)-hexa-2,4-dienoic acid
alt_id: CHEBI:515686
def: "A sorbic acid that has formula C6H8O2." []
synonym: "(E,E)-sorbic acid" EXACT [ChemIDplus:]
synonym: "alpha-trans-gamma-trans-sorbic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans,trans-sorbic acid" EXACT [ChemIDplus:]
synonym: "(2E,4E)-2,4-hexadienoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(E,E)-2,4-hexadienoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trans,trans-2,4-hexadienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-XCVGFYGJDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1098547 "Beilstein Registry Number"
xref: Gmelin:3063 "Gmelin Registry Number"
xref: Gmelin:260824 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA01030100 "LIPID MAPS instance"
xref: ChemIDplus:110-44-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-44-1 "CAS Registry Number"
is_a: CHEBI:35962

[Term]
id: CHEBI:38359
name: (2Z,4Z)-hexa-2,4-dienoic acid
def: "A sorbic acid that has formula C6H8O2." []
synonym: "(2Z,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis,cis-sorbic acid" EXACT [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4-/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-FXZZPNMEDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720451 "Beilstein Registry Number"
is_a: CHEBI:35962

[Term]
id: CHEBI:38360
name: (2Z,4E)-hexa-2,4-dienoic acid
def: "A sorbic acid that has formula C6H8O2." []
synonym: "(2Z,4E)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-GHSKFCFADR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720452 "Beilstein Registry Number"
is_a: CHEBI:35962

[Term]
id: CHEBI:38361
name: (2E,4Z)-hexa-2,4-dienoic acid
def: "A sorbic acid that has formula C6H8O2." []
synonym: "(2E,4Z)-hexa-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2-,5-4+/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSWCOQWTEOXDQX-QCNQLVNDDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720453 "Beilstein Registry Number"
is_a: CHEBI:35962

[Term]
id: CHEBI:25638
name: octadienoic acid
is_a: CHEBI:26208
is_a: CHEBI:26666

[Term]
id: CHEBI:25654
name: octatrienoic acid
is_a: CHEBI:26208
is_a: CHEBI:26666

[Term]
id: CHEBI:25876
name: pentadienoic acid
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 that has formula C5H6O2." []
synonym: "penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C=C)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDVVLIIVFBKBMG-BRMMOCHJCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:626-99-3 "CAS Registry Number"
is_a: CHEBI:25876
relationship: is_conjugate_acid_of CHEBI:37322

[Term]
id: CHEBI:18355
name: 2-hydroxypenta-2,4-dienoic acid
alt_id: CHEBI:19594
def: "A 2-hydroxy monocarboxylic acid that has formula C5H6O3." []
synonym: "2-hydroxy-2,4-pentadienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-QDQILVOLCJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:35964
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:37319
relationship: is_tautomer_of CHEBI:37318

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-YANGYFCFDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:10772855 "Beilstein Registry Number"
xref: KEGG COMPOUND:159694-16-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00596 "KEGG COMPOUND"
is_a: CHEBI:18355

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHTQQDXPNUTMNB-OKNCDVIEDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6591291 "Beilstein Registry Number"
is_a: CHEBI:18355

[Term]
id: CHEBI:37331
name: (E)-penta-2,4-dienoic acid
def: "A penta-2,4-dienoic acid that has formula C5H6O2." []
synonym: "(2E)-penta-2,4-dienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDVVLIIVFBKBMG-QYPRIRBSDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720083 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030099 "LIPID MAPS instance"
is_a: CHEBI:35964

[Term]
id: CHEBI:37316
name: (E,E)-piperic acid
alt_id: CHEBI:295642
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" EXACT [ChemIDplus:]
synonym: "trans,trans-piperinic acid" EXACT [ChEBI:]
synonym: "C12H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)\\C=C\\C=C\\c1ccc2OCOc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHBGITBPARBDPH-XLEXYNGRDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:85624 "Beilstein Registry Number"
xref: ChemIDplus:136-72-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:37331
is_a: CHEBI:38298

[Term]
id: CHEBI:15464
name: (E,E)-piperonyl-CoA
alt_id: CHEBI:10958
alt_id: CHEBI:281
alt_id: CHEBI:18632
def: "A dehydroacyl-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" EXACT [UniProt:]
synonym: "(E,E)-Piperoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(E,E)-piperoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,46-47,49,51H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEVZCNXLEOONCV-YQHXFDEBDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02611 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37316
relationship: is_conjugate_acid_of CHEBI:57325
is_a: CHEBI:51006
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:50482
name: heptatrienoic acid
synonym: "heptatrienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26666

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUCUVXOXNOUYJN-FZOZFQFYCP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5+/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUCUVXOXNOUYJN-ZKGULNRJDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1743473 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-2-3-4-5-6-7(8)9/h2-6H,1H2,(H,8,9)/b4-3+,6-5-/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUCUVXOXNOUYJN-JIHODDIGDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:7853871 "Beilstein Registry Number"
is_a: CHEBI:50484

[Term]
id: CHEBI:27208
name: unsaturated fatty acid
def: "Any fatty acid containing at least one C-C unsaturated bond." []
synonym: "unsaturated fatty acids" EXACT [LIPID MAPS:]
synonym: "unsaturated fatty acids" EXACT [ChEBI:]
synonym: "alkene acid" EXACT [ChEBI:]
synonym: "olefinic acid" EXACT [ChEBI:]
xref: LIPID MAPS:LMFA0103 "LIPID MAPS class"
is_a: CHEBI:35366

[Term]
id: CHEBI:25413
name: monounsaturated fatty acid
synonym: "monounsaturated fatty acids" EXACT [ChEBI:]
is_a: CHEBI:27208

[Term]
id: CHEBI:23867
name: dodecenoic acid
synonym: "dodecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1289-45-8 "CAS Registry Number"
is_a: CHEBI:25413

[Term]
id: CHEBI:38371
name: dodec-2-enoic acid
def: "A dodecenoic acid that has formula C12H22O2." []
synonym: "2-dodecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCC)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAWGRNGPMLVJQH-NDKGDYFDCM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:4412-16-2 "CAS Registry Number"
xref: ChemIDplus:4412-16-2 "CAS Registry Number"
is_a: CHEBI:23867

[Term]
id: CHEBI:37162
name: trans-dodec-2-enoic acid
def: "A dodec-2-enoic acid that has formula C12H22O2." []
synonym: "2-lauroleic acid" EXACT [LIPID MAPS:]
synonym: "(2E)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAWGRNGPMLVJQH-DMJSUHDXDZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030037 "LIPID MAPS instance"
xref: Beilstein:1722819 "Beilstein Registry Number"
is_a: CHEBI:38371

[Term]
id: CHEBI:15471
name: trans-dodec-2-enoyl-CoA
alt_id: CHEBI:19790
alt_id: CHEBI:11489
alt_id: CHEBI:1287
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: "trans-dodec-2-enoyl-CoA" EXACT [UniProt:]
synonym: "(2E)-Dodecenoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2E)-Dodec-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-trans-Dodecenoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,46-47,49,51H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRFYVBULXZMEDE-XXNIVUPJDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03221 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:37162
relationship: is_conjugate_acid_of CHEBI:57330
is_a: CHEBI:51006

[Term]
id: CHEBI:38372
name: cis-dodec-2-enoic acid
def: "A dodec-2-enoic acid that has formula C12H22O2." []
synonym: "(2Z)-dodec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-2-dodecenoic acid" EXACT [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAWGRNGPMLVJQH-NFJULDJZDB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030224 "LIPID MAPS instance"
is_a: CHEBI:38371

[Term]
id: CHEBI:38373
name: dodec-3-enoic acid
def: "A dodecenoic acid that has formula C12H22O2." []
synonym: "3-dodecenoic acid" EXACT [ChEBI:]
synonym: "dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC(O)=O)=CCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZJZNZATFHOMSJ-NDKGDYFDCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23867

[Term]
id: CHEBI:37207
name: cis-dodec-3-enoic acid
def: "A dodec-3-enoic acid that has formula C12H22O2." []
synonym: "(Z)-3-dodecenoic acid" EXACT [ChEBI:]
synonym: "(3Z)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZJZNZATFHOMSJ-YOATVZQTDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2325564 "Beilstein Registry Number"
is_a: CHEBI:38373

[Term]
id: CHEBI:27989
name: cis-dodec-3-enoyl-CoA
alt_id: CHEBI:19987
alt_id: CHEBI:1680
alt_id: CHEBI:11752
def: "A dehydroacyl-CoA that has formula C33H56N7O17P3S." []
synonym: "(3Z)-Dodecenoyl-CoA" EXACT [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: "(3Z)-Dodec-3-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-cis-Dodecenoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-cis-Dodecenoyl coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "cis-dodec-3-enoyl coenzyme A" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,46-47,49,51H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEMIVMKTVGRFTD-LAXICWEQDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02944 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:37207
relationship: is_conjugate_acid_of CHEBI:58543
is_a: CHEBI:51006

[Term]
id: CHEBI:38374
name: trans-dodec-3-enoic acid
def: "A dodec-3-enoic acid that has formula C12H22O2." []
synonym: "(E)-3-dodecenoic acid" EXACT [ChEBI:]
synonym: "(3E)-dodec-3-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZJZNZATFHOMSJ-MDUHJTDCDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38373

[Term]
id: CHEBI:38375
name: dodec-9-enoic acid
def: "A dodecenoic acid that has formula C12H22O2." []
synonym: "9-lauroleic acid" EXACT [LIPID MAPS:]
synonym: "9-dodecenoic acid" EXACT [LIPID MAPS:]
synonym: "dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC(O)=O)=CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h3-4H,2,5-11H2,1H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKLSONDBCYHMOQ-NDKGDYFDCC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030041 "LIPID MAPS instance"
is_a: CHEBI:23867

[Term]
id: CHEBI:38376
name: trans-dodec-9-enoic acid
def: "A dodec-9-enoic acid that has formula C12H22O2." []
synonym: "(E)-9-dodecenoic acid" EXACT [ChEBI:]
synonym: "(9E)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKLSONDBCYHMOQ-LCZOQWFPDU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030041 "LIPID MAPS instance"
is_a: CHEBI:38375

[Term]
id: CHEBI:38377
name: cis-dodec-9-enoic acid
def: "A dodec-9-enoic acid that has formula C12H22O2." []
synonym: "(9Z)-dodec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "lauroleic acid" EXACT [EuroFIR:]
synonym: "(Z)-9-dodecenoic acid" EXACT [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKLSONDBCYHMOQ-DKSXGQMSDQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030229 "LIPID MAPS instance"
is_a: CHEBI:38375

[Term]
id: CHEBI:19143
name: 12-oxo-cis-dodec-9-enoic acid
synonym: "(9Z)-12-oxododec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-oxo-9Z-dodecenoic acid" EXACT [ChEBI:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIHXTOVLSZRTHJ-FUQJDYNPDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2964596 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01060167 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:38377

[Term]
id: CHEBI:38379
name: dodec-10-enoic acid
def: "A dodecenoic acid that has formula C12H22O2." []
synonym: "dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-dodecenoic acid" EXACT [LIPID MAPS:]
synonym: "10-lauroleic acid" EXACT [LIPID MAPS:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-3H,4-11H2,1H3,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCVFLMXESYPIR-NDKGDYFDCT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030042 "LIPID MAPS instance"
is_a: CHEBI:23867

[Term]
id: CHEBI:38378
name: trans-dodec-10-enoic acid
def: "A dodec-10-enoic acid that has formula C12H22O2." []
synonym: "(10E)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-10-dodecenoic acid" EXACT [ChEBI:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCVFLMXESYPIR-ZSKIAWDXDM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030042 "LIPID MAPS instance"
is_a: CHEBI:38379

[Term]
id: CHEBI:19144
name: 12-oxo-trans-dodec-10-enoic acid
def: "An oxo monocarboxylic acid that has formula C12H20O3." []
synonym: "Delta(10)-ODA" EXACT [ChemIDplus:]
synonym: "traumatin" EXACT [ChemIDplus:]
synonym: "(10E)-12-oxododec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "12-oxo-10E-dodecenoic acid" EXACT [LIPID MAPS:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)\\C=C\\CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INMKWUNQKOWGEZ-NHIVUDJMDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65410-38-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA01060093 "LIPID MAPS instance"
xref: Beilstein:1707657 "Beilstein Registry Number"
is_a: CHEBI:35871
relationship: has_role CHEBI:26158
relationship: has_functional_parent CHEBI:38378

[Term]
id: CHEBI:38380
name: cis-dodec-10-enoic acid
def: "A dodec-10-enoic acid that has formula C12H22O2." []
synonym: "(Z)-10-dodecenoic acid" EXACT [ChEBI:]
synonym: "(10Z)-dodec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZCVFLMXESYPIR-FKSCCAPADR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030223 "LIPID MAPS instance"
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" EXACT [ChemIDplus:]
synonym: "11-lauroleic acid" EXACT [LIPID MAPS:]
synonym: "C12H22O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCCCCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZZPOFFXKUVNSW-NDKGDYFDCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65423-25-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030043 "LIPID MAPS instance"
is_a: CHEBI:23867

[Term]
id: CHEBI:36151
name: heptenoic acid
synonym: "heptenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25377-46-2 "CAS Registry Number"
is_a: CHEBI:25413

[Term]
id: CHEBI:36152
name: hept-2-enoic acid
def: "A heptenoic acid that has formula C7H12O2." []
synonym: "2-heptenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-heptenoic acid" EXACT [LIPID MAPS:]
synonym: "hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC)=CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YURNCBVQZBJDAJ-FZOZFQFYCL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030012 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:18999-28-5 "CAS Registry Number"
xref: ChemIDplus:18999-28-5 "CAS Registry Number"
is_a: CHEBI:36151

[Term]
id: CHEBI:36153
name: 2,6-dimethyl-5-methylenehept-2-enoic acid
relationship: has_functional_parent CHEBI:36152

[Term]
id: CHEBI:23285
name: cis-2,6-dimethyl-5-methylenehept-2-enoic acid
is_a: CHEBI:36153

[Term]
id: CHEBI:27050
name: trans-2,6-dimethyl-5-methylenehept-2-enoic acid
is_a: CHEBI:36153

[Term]
id: CHEBI:38364
name: trans-hept-2-enoic acid
def: "A hept-2-enoic acid that has formula C7H12O2." []
synonym: "(2E)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-hept-2-enoic acid" EXACT [ChemIDplus:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YURNCBVQZBJDAJ-KSBUXIQHDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030012 "LIPID MAPS instance"
xref: ChemIDplus:10352-88-2 "CAS Registry Number"
is_a: CHEBI:36152

[Term]
id: CHEBI:34329
name: (2Z)-3-bromohept-2-enoic acid
synonym: "3-Bromo-2Z-heptenoic acid" EXACT [KEGG COMPOUND:]
synonym: "(2Z)-3-Bromoheptenoic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Bromo-2Z-heptenoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/b6-5-/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWQSWMXYEPWSRT-PKCOOBKQDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13793 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA01090001 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:38364

[Term]
id: CHEBI:38365
name: cis-hept-2-enoic acid
def: "A hept-2-enoic acid that has formula C7H12O2." []
synonym: "(2Z)-hept-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-hept-2-enoic acid" EXACT [ChEBI:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5-/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YURNCBVQZBJDAJ-KSBYWOQWDK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36152

[Term]
id: CHEBI:38363
name: hept-6-enoic acid
def: "A heptenoic acid that has formula C7H12O2." []
synonym: "6-heptenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "hept-6-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-heptenoic acid" EXACT [LIPID MAPS:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWNJOXUVHRXHSD-FZOZFQFYCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1119-60-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:1119-60-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030016 "LIPID MAPS instance"
is_a: CHEBI:36151

[Term]
id: CHEBI:38545
name: rosuvastatin
alt_id: CHEBI:518845
def: "A pyrimidine that has formula C22H28FN3O6S." []
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" EXACT [IUPAC:]
synonym: "(3R,5S,6E)-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(ethyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid" EXACT [ChemIDplus:]
synonym: "C22H28FN3O6S" RELATED FORMULA [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPRHUIZQVSMCRT-XULVEWFODS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:287714-41-4 "CAS Registry Number"
xref: Beilstein:9670765 "Beilstein Registry Number"
relationship: has_role CHEBI:35664
relationship: has_functional_parent CHEBI:38363
is_a: CHEBI:39447
is_a: CHEBI:35358
is_a: CHEBI:37143

[Term]
id: CHEBI:39448
name: undecenoic acid
synonym: "undecenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1333-28-4 "CAS Registry Number"
is_a: CHEBI:25413

[Term]
id: CHEBI:35045
name: undec-10-enoic acid
def: "An undecenoic acid that has formula C11H20O2." []
synonym: "undec-10-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-undecylenic acid" EXACT [ChemIDplus:]
synonym: "omega-hendecenoic acid" EXACT [ChemIDplus:]
synonym: "10-hendecenoic acid" EXACT [ChemIDplus:]
synonym: "Undecylenic acid" EXACT [KEGG COMPOUND:]
synonym: "10-undecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "10-undecylenic acid" EXACT [NIST Chemistry WebBook:]
synonym: "undecen-10-acid-1" EXACT [NIST Chemistry WebBook:]
synonym: "omega-undecenoic acid" EXACT [ChemIDplus:]
synonym: "C11H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCCCCCCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRPZMMHWLSIFAZ-XWKXFZRBCB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030036 "LIPID MAPS instance"
xref: Gmelin:408390 "Gmelin Registry Number"
xref: KEGG COMPOUND:C13910 "KEGG COMPOUND"
xref: ChemIDplus:1762631 "Beilstein Registry Number"
xref: ChemIDplus:112-38-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:112-38-9 "CAS Registry Number"
xref: KEGG COMPOUND:112-38-9 "CAS Registry Number"
relationship: has_role CHEBI:24127
is_a: CHEBI:39448

[Term]
id: CHEBI:39449
name: undec-2-enoic acid
def: "An undecenoic acid that has formula C11H20O2." []
synonym: "2-undecenoic acid" EXACT [ChemIDplus:]
synonym: "2-hendecenoic acid" EXACT [LIPID MAPS:]
synonym: "undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC)=C([H])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGBBVTAVILYDIO-XWKXFZRBCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4189-02-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030034 "LIPID MAPS instance"
xref: Beilstein:1759751 "Beilstein Registry Number"
is_a: CHEBI:39448

[Term]
id: CHEBI:39450
name: trans-undec-2-enoic acid
def: "An undec-2-enoic acid that has formula C11H20O2." []
synonym: "(2E)-2-undecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-undec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-undecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGBBVTAVILYDIO-PIUDEQPIDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722519 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030034 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:15790-94-0 "CAS Registry Number"
is_a: CHEBI:39449

[Term]
id: CHEBI:39451
name: cis-undec-2-enoic acid
def: "An undec-2-enoic 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9-/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGBBVTAVILYDIO-LHNYSXIRDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722518 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030217 "LIPID MAPS instance"
is_a: CHEBI:39449

[Term]
id: CHEBI:39453
name: undec-9-enoic acid
def: "An undecenoic acid that has formula C11H20O2." []
synonym: "undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-undecenoic acid" EXACT [LIPID MAPS:]
synonym: "9-hendecenoic acid" EXACT [LIPID MAPS:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDRSJFZQMOOSAF-XWKXFZRBCV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030035 "LIPID MAPS instance"
xref: Beilstein:1723194 "Beilstein Registry Number"
is_a: CHEBI:39448

[Term]
id: CHEBI:39452
name: trans-undec-9-enoic acid
def: "An undec-9-enoic acid that has formula C11H20O2." []
synonym: "(E)-9-undecenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(9E)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-9-undecenoic acid" EXACT [ChEBI:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2+/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDRSJFZQMOOSAF-JJCBKSSRDK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:37973-84-5 "CAS Registry Number"
xref: ChemIDplus:37973-84-5 "CAS Registry Number"
xref: Beilstein:1723196 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030035 "LIPID MAPS instance"
is_a: CHEBI:39453

[Term]
id: CHEBI:39454
name: cis-undec-9-enoic acid
def: "An undec-9-enoic acid that has formula C11H20O2." []
synonym: "(9Z)-undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-9-undecenoic acid" EXACT [ChEBI:]
synonym: "C11H20O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-3H,4-10H2,1H3,(H,12,13)/b3-2-/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDRSJFZQMOOSAF-WANQTXSBDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723195 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030221 "LIPID MAPS instance"
is_a: CHEBI:39453

[Term]
id: CHEBI:50465
name: dec-2-enoic acid
def: "A monounsaturated fatty acid that has formula C10H18O2." []
synonym: "dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=CCCCCCCC)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXBXVVIUZANZAU-WXRBYKJCCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3913-85-7 "CAS Registry Number"
xref: Beilstein:1754370 "Beilstein Registry Number"
is_a: CHEBI:25413

[Term]
id: CHEBI:50466
name: cis-dec-2-enoic acid
def: "A dec-2-enoic acid that has formula C10H18O2." []
synonym: "(2Z)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-dec-2-enoic acid" EXACT [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8-/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXBXVVIUZANZAU-MAZWYTRCDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721990 "Beilstein Registry Number"
is_a: CHEBI:50465

[Term]
id: CHEBI:50467
name: trans-dec-2-enoic acid
def: "A dec-2-enoic acid that has formula C10H18O2." []
synonym: "(2E)-dec-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-dec-2-enoic acid" EXACT [ChEBI:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXBXVVIUZANZAU-LJLVIWCIDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721991 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030029 "LIPID MAPS instance"
is_a: CHEBI:50465

[Term]
id: CHEBI:10723
name: trans-dec-2-enoyl-CoA
synonym: "trans-Dec-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2-decenoyl-coenzyme A" EXACT [ChEBI:]
synonym: "(2E)-Decenoyl-CoA" EXACT [KEGG COMPOUND:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGNBGCRQQFMNBM-MOJAGMKRDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05275 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:50467

[Term]
id: CHEBI:52985
name: hexacos-2-enoic acid
def: "A C26 monounsaturated fatty acid with the double bond at the 2-position." []
synonym: "hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacosenoic acid" EXACT [ChemIDplus:]
synonym: "1-Hexacosenoic acid" EXACT [ChemIDplus:]
synonym: "C26H50O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCCCCCCCCCCCC)=C([H])C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFPLNNQWZGXAH-LELJVTLKCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26444-07-5 "CAS Registry Number"
is_a: CHEBI:25413

[Term]
id: CHEBI:52984
name: trans-hexacos-2-enoic acid
def: "The trans-isomer of hexacos-2-enoic acid" []
synonym: "(2E)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H50O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFPLNNQWZGXAH-BHLXSLPVDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1714185 "Beilstein Registry Number"
is_a: CHEBI:52985

[Term]
id: CHEBI:52986
name: cis-hexacos-2-enoic acid
def: "The cis-isomer of hexacos-2-enoic acid" []
synonym: "(2Z)-hexacos-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H50O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC\\C=C/C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFPLNNQWZGXAH-UMXCBNHLDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52985

[Term]
id: CHEBI:59265
name: palmitelaidic acid
def: "A straight-chain, monoenoic, 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." []
synonym: "trans-9-hexadecenoic acid" EXACT [ChEBI:]
synonym: "(9E)-hexadec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-palmitoleic acid" EXACT [ChEBI:]
synonym: "(E)-9-hexadecenoicacid" EXACT [ChEBI:]
synonym: "t-9-hexadecenoic acid" EXACT [ChEBI:]
synonym: "t-16:1D9" EXACT [ChEBI:]
synonym: "(9E)-hexadecenoic acid" EXACT [ChEBI:]
synonym: "trans-Delta(9)-hexadecenoic acid" EXACT [ChEBI:]
synonym: "C16H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SECPZKHBENQXJG-AORREOQQDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10030-73-6 "CAS Registry Number"
xref: CiteXplore:11026624 "PubMed citation"
xref: Beilstein:1725390 "Beilstein Registry Number"
xref: CiteXplore:5947520 "PubMed citation"
is_a: CHEBI:25413

[Term]
id: CHEBI:26208
name: polyunsaturated fatty acid
synonym: "polyunsaturated fatty acids" EXACT [ChEBI:]
is_a: CHEBI:27208

[Term]
id: CHEBI:25633
name: octadecatrienoic acid
synonym: "octadecatrienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26208

[Term]
id: CHEBI:25048
name: linolenic acid
synonym: "linolenic acids" EXACT [ChEBI:]
is_a: CHEBI:25633

[Term]
id: CHEBI:27432
name: alpha-linolenic acid
alt_id: CHEBI:43891
alt_id: CHEBI:22462
alt_id: CHEBI:10298
alt_id: CHEBI:104370
def: "A linolenic acid that has formula C18H30O2." []
synonym: "alpha-linolenic acid" EXACT [NIST Chemistry WebBook:]
synonym: "cis,cis,cis-9,12,15-octadecatrienoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(9,12,15)-linolenic acid" EXACT [CBN:]
synonym: "9-cis,12-cis,15-cis-octadecatrienoic acid" EXACT [ChemIDplus:]
synonym: "ALA" EXACT [ChEBI:]
synonym: "all-cis-9,12,15-octadecatrienoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(Z,Z,Z)-9,12,15-octadecatrienoic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "ALPHA-LINOLENIC ACID" EXACT [MSDchem:]
synonym: "(9Z,12Z,15Z)-Octadecatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-Linolenic acid" EXACT [KEGG COMPOUND:]
synonym: "9,12,15-Octadecatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTOSIQBPPRVQHS-PDMBBZMKDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727693 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030152 "LIPID MAPS instance"
xref: ChemIDplus:463-40-1 "CAS Registry Number"
xref: Gmelin:57558 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:463-40-1 "CAS Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
xref: MSDchem:LNL "MSDchem"
xref: KEGG COMPOUND:463-40-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06427 "KEGG COMPOUND"
is_a: CHEBI:25681
relationship: is_conjugate_acid_of CHEBI:32387
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" EXACT [CBN:]
synonym: "linolenoyl" EXACT [ChEBI:]
synonym: "alphaLnn" EXACT [CBN:]
synonym: "alpha-linolenoyl" EXACT [ChEBI:]
synonym: "C18H29O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27432
is_a: CHEBI:24433

[Term]
id: CHEBI:53751
name: linolenic acid anilide
def: "An amide conjugate of linolenic acid and aniline." []
synonym: "(9Z,12Z,15Z)-N-cyclohexyloctadeca-9,12,15-trienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "linolenic anilide" EXACT [ChEBI:]
synonym: "aniline linolenate" EXACT [ChEBI:]
synonym: "alpha-linolenic acid anilide" EXACT [ChEBI:]
synonym: "all-cis-9,12,15-N-cyclohexyloctadecatrieneamide" EXACT [ChEBI:]
synonym: "alpha-linolenic anilide" EXACT [ChEBI:]
synonym: "C24H41NO" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCCCCCCC(=O)NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C24H41NO/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/h3-4,6-7,9-10,23H,2,5,8,11-22H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYOLUSDJTGIZPG-VMPYFBSVDD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11304127 "PubMed citation"
is_a: CHEBI:13248
relationship: has_functional_parent CHEBI:27432

[Term]
id: CHEBI:28661
name: gamma-linolenic acid
alt_id: CHEBI:24197
alt_id: CHEBI:10573
alt_id: CHEBI:603630
def: "An omega-6 fatty acid that has formula C18H30O2." []
synonym: "all-cis-6,9,12-octadecatrienoic acid" EXACT [ChEBI:]
synonym: "(6,9,12)-linolenic acid" EXACT [CBN:]
synonym: "gamolenic acid" EXACT [ChemIDplus:]
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z,Z,Z)-6,9,12-octadecatrienoic acid" EXACT [ChemIDplus:]
synonym: "cis-Delta(6,9,12)-octadecatrienoic acid" EXACT [ChEBI:]
synonym: "6,9,12-Octadecatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(6Z,9Z,12Z)-Octadecatrienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZCCETWTMQHEPK-CSUAHUNFDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1712253 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030141 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:506-26-3 "CAS Registry Number"
xref: KEGG COMPOUND:506-26-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06426 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6,9,12)-linolenoyl" EXACT [CBN:]
synonym: "gammaLnn" EXACT [CBN:]
synonym: "C18H29O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28661
is_a: CHEBI:24433

[Term]
id: CHEBI:38382
name: octadeca-9,11,13-trienoic acid
def: "An octadecatrienoic acid that has formula C18H30O2." []
synonym: "octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "eleostearic acid" EXACT [ChemIDplus:]
synonym: "9,11,13-octadecatrienoic acid" EXACT [ChemIDplus:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCC(O)=O)=CC([H])=CC([H])=CCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-LILDFLRNCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13296-76-9 "CAS Registry Number"
is_a: CHEBI:25633

[Term]
id: CHEBI:10275
name: alpha-eleostearic acid
def: "An octadeca-9,11,13-trienoic acid that has formula C18H30O2." []
synonym: "alpha-Eleostearic acid" EXACT [KEGG COMPOUND:]
synonym: "(9Z,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,11E,13E)-9,11,13-Octadecatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(9Z,11E,13E)-Octadecatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H30O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC\\C=C\\C=C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-DCCFNSLZDS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030147 "LIPID MAPS instance"
xref: KEGG COMPOUND:506-23-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08315 "KEGG COMPOUND"
is_a: CHEBI:38382

[Term]
id: CHEBI:28771
name: alpha-licanic acid
alt_id: CHEBI:22461
alt_id: CHEBI:10297
def: "A 4-oxo monocarboxylic acid that has formula C18H28O3." []
synonym: "(9Z,11E,13E)-4-oxooctadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Oxo-9,11,13-octadecatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTRGDWOPRCXRET-LIGXHIDLDC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060175 "LIPID MAPS instance"
xref: ChemIDplus:623-99-4 "CAS Registry Number"
xref: KEGG COMPOUND:623-99-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08319 "KEGG COMPOUND"
is_a: CHEBI:35950
relationship: has_functional_parent CHEBI:10275

[Term]
id: CHEBI:8638
name: punicic acid
def: "An octadeca-9,11,13-trienoic acid that has formula C18H30O2." []
synonym: "Punicic acid" EXACT [KEGG COMPOUND:]
synonym: "cis-9,trans-11,cis-13-Octadecatrienoic acid" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-GGFZUBRWDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030146 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08364 "KEGG COMPOUND"
xref: KEGG COMPOUND:544-72-9 "CAS Registry Number"
is_a: CHEBI:38382

[Term]
id: CHEBI:38383
name: (E,Z,E)-octadeca-9,11,13-trienoic acid
def: "An octadeca-9,11,13-trienoic acid that has formula C18H30O2." []
synonym: "(9E,11Z,13E)-9,11,13-octadecatrienoic acid" EXACT [ChemIDplus:]
synonym: "(9E,11Z,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,Z,E)-9,11,13-octadecatrienoic acid" EXACT [ChemIDplus:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C\\C=C/C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-KNXULHGADL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:506-23-0 "CAS Registry Number"
is_a: CHEBI:38382

[Term]
id: CHEBI:38384
name: all-trans-octadeca-9,11,13-trienoic acid
def: "An octadeca-9,11,13-trienoic acid that has formula C18H30O2." []
synonym: "(E,E,E)-octadeca-9,11,13-trienoic acid" EXACT [ChEBI:]
synonym: "(9E,11E,13E)-octadeca-9,11,13-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E,E,E)-9,11,13-octadecatrienoic acid" EXACT [ChemIDplus:]
synonym: "(9E,11E,13E)-9,11,13-octadecatrienoic acid" EXACT [ChemIDplus:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUXYLFPMQMFGPL-AVTOYHHRDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:544-73-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA01030148 "LIPID MAPS instance"
is_a: CHEBI:38382

[Term]
id: CHEBI:38386
name: octadeca-11,13,15-trienoic acid
def: "An octadecatrienoic acid that has formula C18H30O2." []
synonym: "1,13,15-octadecatrienoic acid" EXACT [ChEBI:]
synonym: "octadeca-11,13,15-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCC(O)=O)=CC([H])=CC([H])=CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSXWVPXJLXTOQQ-LILDFLRNCD" EXACT 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: "An octadeca-11,13,15-trienoic 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSXWVPXJLXTOQQ-MVGCPKDEDE" EXACT InChIKey [ChEBI:]
xref: MSDchem:ODT "MSDchem"
is_a: CHEBI:38386

[Term]
id: CHEBI:38387
name: octadeca-9,11,15-trienoic acid
def: "An octadecatrienoic acid that has formula C18H30O2." []
synonym: "9,11,15-octadecatrienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTMLOMJSCCOUNI-LILDFLRNCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25633
relationship: is_conjugate_acid_of CHEBI:38390

[Term]
id: CHEBI:15653
name: (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid
alt_id: CHEBI:18616
alt_id: CHEBI:262
def: "An epoxy monocarboxylic acid that has formula C18H28O3." []
synonym: "12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid" EXACT [ChEBI:]
synonym: "(9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate" RELATED [KEGG COMPOUND:]
synonym: "12,13(S)-EOT" EXACT [KEGG COMPOUND:]
synonym: "(9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H28O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(\\C=C/CCCCCCCC(O)=O)=C1O[C@H]1C\\C=C/CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,17-14u/t16-/m0/s1/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZBZORUZOSCZRN-WADZLDQLDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04672 "KEGG COMPOUND"
is_a: CHEBI:23931
relationship: is_conjugate_acid_of CHEBI:36438
relationship: has_functional_parent CHEBI:38387

[Term]
id: CHEBI:48907
name: (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid
def: "An octadeca-9,11,15-trienoic 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTMLOMJSCCOUNI-HBKAZLSODQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2645145 "Beilstein Registry Number"
is_a: CHEBI:38387

[Term]
id: CHEBI:48905
name: (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid
def: "A peroxol that has formula C18H30O4." []
synonym: "13(S)-HPOT" EXACT [ChEBI:]
synonym: "13(S)-hydroperoxy-9(Z),11(E),15(Z)-octadecatrienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYQGVDXDXBAABN-IEJXYTAQDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4188888 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA02000052 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:48907
relationship: is_conjugate_acid_of CHEBI:58757
is_a: CHEBI:35924

[Term]
id: CHEBI:38388
name: octadeca-9,11,14-trienoic acid
def: "An octadecatrienoic acid that has formula C18H30O2." []
synonym: "octadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,11,14-octadecatrienoic acid" EXACT [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC)=CCC=C([H])C=C([H])CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-LILDFLRNCZ" EXACT 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: "An octadeca-9,11,14-trienoic 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=STPHBDZEVRWTQO-IBVGCQHODE" EXACT 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:18622
alt_id: CHEBI:265
alt_id: CHEBI:19145
synonym: "(9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9Z,11E,14Z)-(13S)-13-Hydroperoxyoctadeca-9,11,14-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "C18H30O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC\\C=C/[C@H](OO)\\C=C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKAYSZOBJMGOTG-NSZSZQHPDH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01040067 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04785 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:36435
relationship: has_functional_parent CHEBI:38389

[Term]
id: CHEBI:38396
name: lamenallenic acid
def: "An allenic fatty acid that has formula C18H30O2." []
synonym: "Lamenallensaeure" EXACT [ChEBI:]
synonym: "octadeca-5,6-trans-16-trienoic acid" EXACT [ChEBI:]
synonym: "(16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C\\CCCCCCCCC=C=CCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHBRXZJPXHXMCN-MBXQBGQKDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4136861 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030340 "LIPID MAPS instance"
is_a: CHEBI:22355
is_a: CHEBI:25633

[Term]
id: CHEBI:38403
name: (R)-lamenallenic acid
def: "A lamenallenic acid that has formula C18H30O2." []
synonym: "(5R,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-octadeca-5,6-trans-16-trienoic acid" EXACT [ChEBI:]
synonym: "(-)-lamenallenic acid" EXACT [ChEBI:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHBRXZJPXHXMCN-WUKDCCSRDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4136862 "Beilstein Registry Number"
is_a: CHEBI:38396
relationship: is_enantiomer_of CHEBI:38413

[Term]
id: CHEBI:38413
name: (S)-lamenallenic acid
def: "A lamenallenic acid that has formula C18H30O2." []
synonym: "(5S,16E)-octadeca-5,6,16-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H30O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCC(O)=O)=C=CCCCCCCCC\\C=C\\C" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHBRXZJPXHXMCN-ZVZBIDBMDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38396
relationship: is_enantiomer_of CHEBI:38403

[Term]
id: CHEBI:35311
name: carotenoic acid
synonym: "carotenoic acid" EXACT [ChEBI:]
synonym: "carotenoic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAFGELQLHMBRHD-DXVINZSRDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35311

[Term]
id: CHEBI:3918
name: crocetin
alt_id: CHEBI:604445
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" EXACT [CBN:]
synonym: "8,8'-diapocarotenedioic acid" EXACT [ChemIDplus:]
synonym: "8,8'-diapocarotene-8,8'-dioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,8'-diapo-psi,psi-carotenedioic acid" EXACT [ChemIDplus:]
synonym: "Crocetin" EXACT [KEGG COMPOUND:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PANKHBYNKQNAHN-REKQYVTJDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1715455 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08588 "KEGG COMPOUND"
xref: ChemIDplus:27876-94-4 "CAS Registry Number"
xref: KEGG COMPOUND:27876-94-4 "CAS Registry Number"
xref: CiteXplore:19358927 "PubMed citation"
is_a: CHEBI:35311
is_a: CHEBI:23849
relationship: has_role CHEBI:52211

[Term]
id: CHEBI:22355
name: allenic fatty acid
synonym: "allenic fatty acids" EXACT [ChEBI:]
synonym: "allenic fatty acid" EXACT [ChEBI:]
is_a: CHEBI:26208

[Term]
id: CHEBI:25681
name: omega-3 fatty acid
def: "A family of unsaturated 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" EXACT [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
synonym: "omega-6 fatty acid" EXACT [ChEBI:]
synonym: "omega-6 fatty acids" EXACT [ChEBI:]
is_a: CHEBI:26208

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHRHXXRXWDTFLI-FJUZBGIPDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1862617 "Beilstein Registry Number"
is_a: CHEBI:37211

[Term]
id: CHEBI:28002
name: cis,cis-dodeca-3,6-dienoyl-CoA
alt_id: CHEBI:10450
alt_id: CHEBI:23257
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-3,6-dodecadienoyl-coenzyme A" EXACT [ChEBI:]
synonym: "cis,cis-3,6-Dodecadienoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,46-47,49,51H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEPSPLQXVPROMK-CMPGPBBLDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05280 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37210
relationship: has_functional_parent CHEBI:15346

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFHKVLKBWQIQDY-DKPDIAAEDS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030231 "LIPID MAPS instance"
xref: ChemIDplus:94088-26-3 "CAS Registry Number"
is_a: CHEBI:37211

[Term]
id: CHEBI:28387
name: (2-trans,6-cis)-dodeca-2,6-dienoyl-CoA
alt_id: CHEBI:10697
alt_id: CHEBI:27030
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: "trans,cis-2,6-laurodienoyl-coenzyme A" EXACT [ChEBI:]
synonym: "trans,cis-Lauro-2,6-dienoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,46-47,49,51H,34H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNPQDIKRZDRREL-WIVZBBCSDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05279 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37212
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:37810
name: octadecatetraenoic acid
synonym: "octadecatetraenoic acids" EXACT [ChEBI:]
synonym: "octadecatetraenoic acid" EXACT [ChEBI:]
is_a: CHEBI:26208

[Term]
id: CHEBI:32408
name: parinaric acid
def: "An octadecatetraenoic acid that has formula C18H28O2." []
synonym: "9,11,13,15-octadecatetraenoic acid" EXACT [ChemIDplus:]
synonym: "octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "parinaric acid" EXACT [ChemIDplus:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CCC=CC=CC=CC=CCCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-LILDFLRNCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18427-44-6 "CAS Registry Number"
is_a: CHEBI:37810

[Term]
id: CHEBI:32409
name: cis-parinaric acid
def: "A parinaric acid that has formula C18H28O2." []
synonym: "(9Z,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-parinaric acid" EXACT [ChEBI:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C/C=C/C=C/C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-FPOVDFBIDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726556 "Beilstein Registry Number"
is_a: CHEBI:32408
relationship: is_conjugate_acid_of CHEBI:32414

[Term]
id: CHEBI:32410
name: trans-parinaric acid
def: "A parinaric acid that has formula C18H28O2." []
synonym: "beta-parinaric acid" EXACT [ChEBI:]
synonym: "all-trans-parinaric acid" EXACT [ChEBI:]
synonym: "(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H28O2" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C\\C=C\\C=C\\C=C\\CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJTNSXPMYKJZPR-HXSAVWPMDF" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030170 "LIPID MAPS instance"
xref: LIPID MAPS:LMFA01030171 "LIPID MAPS instance"
xref: Beilstein:1726557 "Beilstein Registry Number"
is_a: CHEBI:32408
relationship: is_conjugate_acid_of CHEBI:32416

[Term]
id: CHEBI:23899
name: icosanoid
def: "Unsaturated C20 fatty acids and skeletally related compounds." []
synonym: "icosanoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosanoids" EXACT [LIPID MAPS:]
synonym: "icosanoids" RELATED [ChEBI:]
xref: LIPID MAPS:LMFA03 "LIPID MAPS class"
is_a: CHEBI:27208

[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" EXACT [ChEBI:]
synonym: "HPETEs" EXACT [ChEBI:]
is_a: CHEBI:23899

[Term]
id: CHEBI:25029
name: leukotriene
def: "Linear C20 endogenous metabolites of arachidonic acid (icosa-5,8,11,14-tetraenoic acid) containing a terminal carboxy function and four or more double bonds (three or more of which are conjugated) as well as other functional groups." []
synonym: "leucotrienes" EXACT [ChEBI:]
synonym: "leukotriene" EXACT [ChEBI:]
synonym: "leucotriene" EXACT [ChEBI:]
synonym: "leukotrienes" RELATED [ChEBI:]
synonym: "Leukotrien" EXACT [ChEBI:]
synonym: "leukotrienes" EXACT IUPAC_NAME [IUPAC:]
xref: LIPID MAPS:LMFA0302 "LIPID MAPS class"
is_a: CHEBI:23899

[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

[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" EXACT [ChEBI:]
synonym: "thromboxane" EXACT [ChEBI:]
xref: LIPID MAPS:LMFA0303 "LIPID MAPS class"
is_a: CHEBI:26347

[Term]
id: CHEBI:26996
name: thromboxanes B
synonym: "TXB" EXACT [ChEBI:]
synonym: "OC1C[C@H](O)[C@H]([*])[C@@H]([*])O1" EXACT 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" EXACT [ChEBI:]
synonym: "TXB2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNRNNGPBEPRNAR-IKFBQYEXDA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03030002 "LIPID MAPS instance"
xref: ChemIDplus:54397-85-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05963 "KEGG COMPOUND"
is_a: CHEBI:26996

[Term]
id: CHEBI:28667
name: 11-dehydro-thromboxane B2
alt_id: CHEBI:710
alt_id: CHEBI:19122
synonym: "11-dehydro-TXB2" EXACT [ChEBI:]
synonym: "11-dehydro-TXB2" EXACT [LIPID MAPS:]
synonym: "11-Dehydrothromboxane B2" EXACT [ChemIDplus:]
synonym: "(5Z,13E,15S)-9alpha,15-dihydroxy-11-oxothromboxa-5,13-dien-1-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-Dehydro-txb2" EXACT [ChemIDplus:]
synonym: "11-Keto-thromboxane B2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJYIVXDPWBUJBQ-UIWOMMRJDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67910-12-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA03030004 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05964 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28728

[Term]
id: CHEBI:36088
name: thromboxanes A
synonym: "TXA" EXACT [ChEBI:]
synonym: "[*][C@@H]1[C@@H]([*])O[C@H]2C[C@@H]1O2" EXACT SMILES [ChEBI:]
is_a: CHEBI:26995

[Term]
id: CHEBI:15627
name: thromboxane A2
alt_id: CHEBI:26993
alt_id: CHEBI:9575
alt_id: CHEBI:10915
alt_id: CHEBI:18589
def: "A thromboxanes A that has formula C20H32O5." []
synonym: "TXA2" EXACT [ChEBI:]
synonym: "9S,11S-epoxy,15S-hydroxy-thromboxa-5Z,13E-dien-1-oic acid" EXACT [LIPID MAPS:]
synonym: "TXA-2" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "thromboxane A2" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSNBHJFQCNUKMA-TZNIWGLMDB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03030001 "LIPID MAPS instance"
xref: KEGG COMPOUND:57576-52-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02198 "KEGG COMPOUND"
is_a: CHEBI:23931
is_a: CHEBI:36088


[Term]
id: CHEBI:36092
name: clavulone
def: "A class of esterified prostanoids obtained from marine corals." []
synonym: "clavulones" EXACT [ChEBI:]
xref: LIPID MAPS:LMFA0312 "LIPID MAPS class"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-NTJQXXRSBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3658161 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03120001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C13810 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-VZCZYXORBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3658162 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA03120002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C13812 "KEGG COMPOUND"
xref: ChemIDplus:85700-43-2 "CAS Registry Number"
is_a: CHEBI:36092
relationship: has_role CHEBI:35610

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-XJHMFZNOBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13813 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03120003 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXSYLWTUKSQQCP-FKVRNRQVBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13814 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03120004 "LIPID MAPS instance"
is_a: CHEBI:36092

[Term]
id: CHEBI:6384
name: latanoprost
alt_id: CHEBI:232003
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" EXACT [IUPAC:]
synonym: "isopropyl (Z)-7-((1R,2R,3R,5S)-3,5-dihydroxy-2-((3R)-3-hydroxy-5-phenylpentyl)cyclopentyl)-5-heptenoate" EXACT [ChemIDplus:]
synonym: "PhXA 41" EXACT [ChemIDplus:]
synonym: "Xalatan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGXICVAJURFBLW-CEYXHVGTBB" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00356 "KEGG DRUG"
xref: ChemIDplus:130209-82-4 "CAS Registry Number"
xref: Beilstein:5912370 "Beilstein Registry Number"
relationship: has_role CHEBI:39456
is_a: CHEBI:26347

[Term]
id: CHEBI:36036
name: icosatrienoic acid
synonym: "icosatrienoic acids" EXACT [ChEBI:]
is_a: CHEBI:23899

[Term]
id: CHEBI:36037
name: (5Z,9E,14Z)-icosa-5,9,14-trienoic acid
def: "An icosatrienoic acid that has formula C20H34O2." []
synonym: "(5Z,9E,14Z)-eicosa-5,9,14-trienoic acid" EXACT [ChEBI:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCC\\C=C\\CC\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTIGEPZSNQRUPU-LXQLYTMHDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36036

[Term]
id: CHEBI:15631
name: (5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid
alt_id: CHEBI:252
alt_id: CHEBI:10923
alt_id: CHEBI:18597
def: "An epoxy monocarboxylic acid that has formula C20H32O4." []
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-hydroxyicosa-5,9,14-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-Epoxy-8-hydroxyicosa-5,9,14-trienoate" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(8xi,11R,12S)-11,12-epoxy-8-hydroxyicosa-5,9,14-trienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGTUOBURCVMACZ-ZABOPGKBDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04849 "KEGG COMPOUND"
is_a: CHEBI:23931

relationship: has_functional_parent CHEBI:36037

[Term]
id: CHEBI:15630
name: (5Z,9E,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid
alt_id: CHEBI:18598
alt_id: CHEBI:253
alt_id: CHEBI:10922
def: "A hydroxy monocarboxylic acid that has formula C20H34O5." []
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-trienoate" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(8xi,11xi,12S)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPLPEZUSILBTGP-YGQFNXSWDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04843 "KEGG COMPOUND"
is_a: CHEBI:35868

relationship: has_functional_parent CHEBI:36037

[Term]
id: CHEBI:36190
name: hepoxilin A3
alt_id: CHEBI:5670
alt_id: CHEBI:34783
def: "A hepoxilin that has formula C20H32O4." []
synonym: "8-Hydroxy-11,12-epoxyeicosa-5,9,14-trienoic acid" EXACT [ChemIDplus:]
synonym: "Hepoxilin A" EXACT [ChemIDplus:]
synonym: "8-hydroxy-11S,12S-epoxy-5Z,14Z,9E-eicosatrienoic acid" EXACT [LIPID MAPS:]
synonym: "8-EH-2" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Hepoxilin A3" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(11S,12S)-11,12-Epoxy-8-hydroxyeicosa-5,9,14-trienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGTUOBURCVMACZ-GWIGBSAKDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85589-24-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA03090005 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14808 "KEGG COMPOUND"
is_a: CHEBI:36200
relationship: has_functional_parent CHEBI:36037
is_a: CHEBI:23931

[Term]
id: CHEBI:36203
name: trioxilin A3
alt_id: CHEBI:35031
alt_id: CHEBI:9739
def: "A trioxilin that has formula C20H34O5." []
synonym: "8,11,12-Teta" EXACT [ChemIDplus:]
synonym: "(5Z,9E,11R,12S,14Z)-8,11,12-trihydroxyicosa-5,9,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trioxilin A3" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyeicosa-5,9,14-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "(5Z,9E,14Z)-(11R,12S)-8,11,12-Trihydroxyicosa-5,9,14-trienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPLPEZUSILBTGP-DKHUZBTRDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68860-46-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA03090002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14809 "KEGG COMPOUND"
is_a: CHEBI:36201
relationship: has_functional_parent CHEBI:36037
is_a: CHEBI:35868

[Term]
id: CHEBI:36200
name: hepoxilin
def: "Mono-hydroxy epoxy icosatrienoic acids which are generated along the 12-lipoxygenase pathway." []
synonym: "hepoxilins" EXACT [ChEBI:]
is_a: CHEBI:36036

[Term]
id: CHEBI:34784
name: hepoxilin B3
def: "A hepoxilin that has formula C20H32O4." []
synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyicosa-5,8,14-trienoic acid" EXACT [KEGG COMPOUND:]
synonym: "Hepoxilin B3" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,14Z)-(11R,12S)-11,12-Epoxy-10-hydroxyeicosa-5,8,14-trienoic acid" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWNBPRRXEVJMPO-XYIKJIPHDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71799-95-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14810 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03090003 "LIPID MAPS instance"
is_a: CHEBI:36200
relationship: has_functional_parent CHEBI:36202
is_a: CHEBI:23931

[Term]
id: CHEBI:36201
name: trioxilin
def: "Trihydroxy icosatrienoic acids, the hydrolysis products of hepoxilins." []
synonym: "trioxilins" EXACT [ChEBI:]
is_a: CHEBI:36036

[Term]
id: CHEBI:35032
name: trioxilin B3
def: "A trioxilin that has formula C20H34O5." []
synonym: "Trioxilin B3" EXACT [KEGG COMPOUND:]
synonym: "(5Z,8Z,14Z)-(11S,12R)-10,11,12-Trihydroxyeicosa-5,8,14-trienoic acid" EXACT [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" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOHNIXDAQODZKP-FDVSRFJKDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14811 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03090004 "LIPID MAPS instance"
is_a: CHEBI:36201
relationship: has_functional_parent CHEBI:36202
is_a: CHEBI:35868

[Term]
id: CHEBI:36202
name: (5Z,8Z,14Z)-icosa-5,8,14-trienoic acid
def: "An icosatrienoic acid that has formula C20H34O2." []
synonym: "(5Z,8Z,14Z)-icosa-5,8,14-trienoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5Z,8Z,14Z)-eicosa-5,8,14-trienoic acid" EXACT [ChEBI:]
synonym: "C20H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC\\C=C/CCCC\\C=C/C\\C=C/CCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZHLWKPZCXLYSL-AJEGJOEJDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36036

[Term]
id: CHEBI:36142
name: levuglandin
def: "Seco-prostaglandins related formally to the corresponding prostaglandins by aldol condensation." []
synonym: "levuglandins" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "9,10-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLLWPVVMXGUOHD-DPMMBMTGDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13808 "KEGG COMPOUND"
xref: LIPID MAPS:LMFA03100002 "LIPID MAPS instance"
is_a: CHEBI:36142

[Term]
id: CHEBI:34821
name: levuglandin E2
synonym: "LGE2" EXACT [KEGG COMPOUND:]
synonym: "10,11-Seco-9,11-dioxo-15S-hydroxy-5Z,13E-prostadienoate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\[C@@H](C=O)[C@@H](C\\C=C/CCCC(O)=O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJWAORNTZNRHBP-DPMMBMTGDO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA03100001 "LIPID MAPS instance"
xref: ChemIDplus:91712-41-3 "CAS Registry Number"
xref: KEGG COMPOUND:C13807 "KEGG COMPOUND"
is_a: CHEBI:36142

[Term]
id: CHEBI:36275
name: HETE
def: "Monohydroxy (e)icosatetraenoic acids, formed rapidly in mammalian cells by reduction of the corresponding monohydroperoxy compounds (HPETEs)." []
synonym: "HETEs" EXACT [ChEBI:]
is_a: CHEBI:23899

[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
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:36275

[Term]
id: CHEBI:25380
name: acetylenic fatty acid
synonym: "acetylenic fatty acids" EXACT [ChEBI:]
is_a: CHEBI:27208
is_a: CHEBI:22339

[Term]
id: CHEBI:48444
name: hexynoic acid
synonym: "hexynoic acids" EXACT [ChEBI:]
is_a: CHEBI:25380

[Term]
id: CHEBI:179568
name: 6-\{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl\}hex-5-ynoic acid
alt_id: CHEBI:42050
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" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPDSHTNEKLQQIJ-PUGXCXPXDH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050278 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14767 "KEGG COMPOUND"
xref: KEGG COMPOUND:73543-67-6 "CAS Registry Number"
is_a: CHEBI:36328

[Term]
id: CHEBI:34154
name: 13(S)-HODE
alt_id: CHEBI:545256
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" EXACT [KEGG COMPOUND:]
synonym: "(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid" EXACT [KEGG COMPOUND:]
synonym: "CCCCC[C@H](O)\\C=C\\C=C/CCCCCCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNICUWMFWZBIFP-ASWMAHLQDH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050349 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14762 "KEGG COMPOUND"
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" EXACT [ChEBI:]
is_a: CHEBI:36326

[Term]
id: CHEBI:32389
name: all-cis-octadeca-6,9,12,15-tetraenoic acid
alt_id: CHEBI:605122
alt_id: CHEBI:583699
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIWBIWFOSCKQMA-PDOGGETIDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1712973 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01030357 "LIPID MAPS instance"
xref: ChemIDplus:20290-75-9 "CAS Registry Number"
is_a: CHEBI:36326

[Term]
id: CHEBI:53339
name: olefinic fatty acid
is_a: CHEBI:27208

[Term]
id: CHEBI:35688
name: benzimidazolecarboxylic acid
synonym: "benzimidazolecarboxylic acid" EXACT [ChEBI:]
synonym: "benzimidazolecarboxylic acids" EXACT [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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylic acid" EXACT [IUPAC:]
synonym: "2-ethoxy-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4ethyl}-1H-benzimidazole-7-carboxylic acid" EXACT [IUPHAR:]
synonym: "2-ethoxy-1-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-7-benzimidazolecarboxylic acid" EXACT [ChemIDplus:]
synonym: "CV-11974" EXACT [ChemIDplus:]
synonym: "C24H20N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTQMVQVXFRQIKW-NEQLIHFBCV" EXACT InChIKey [ChEBI:]
xref: Patent:US5196444 "Patent"
xref: ChemIDplus:139481-59-7 "CAS Registry Number"
xref: KEGG COMPOUND:139481-59-7 "CAS Registry Number"
xref: KEGG DRUG:D00522 "KEGG DRUG"
xref: Beilstein:6377719 "Beilstein Registry Number"
xref: DrugBank:DB00796 "DrugBank"
xref: Patent:EP459136 "Patent"
xref: KEGG COMPOUND:C07468 "KEGG COMPOUND"
relationship: has_role CHEBI:35674
is_a: CHEBI:35688
is_a: CHEBI:48420

[Term]
id: CHEBI:46117
name: 1H-benzimidazole-2-carboxylic acid
alt_id: CHEBI:36637
alt_id: CHEBI:46113
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHXSYTACTOMVLJ-FLKJISBTCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:131792 "Beilstein Registry Number"
xref: Gmelin:364595 "Gmelin Registry Number"
xref: MSDchem:TRM "MSDchem"
is_a: CHEBI:35688

[Term]
id: CHEBI:30751
name: formic acid
alt_id: CHEBI:24082
alt_id: CHEBI:42460
alt_id: CHEBI:5145
alt_id: CHEBI:290756
def: "A monocarboxylic acid that has formula CH2O2." []
synonym: "Ameisensaeure" EXACT [ChEBI:]
synonym: "formic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H-COOH" EXACT [IUPAC:]
synonym: "methoic acid" EXACT [ChEBI:]
synonym: "HCOOH" EXACT [NIST Chemistry WebBook:]
synonym: "FORMIC ACID" EXACT [MSDchem:]
synonym: "Methanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Formic acid" EXACT [KEGG COMPOUND:]
synonym: "CH2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDAGIHXWWSANSR-QEZKKOIZCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1008 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:64-18-6 "CAS Registry Number"
xref: ChemIDplus:64-18-6 "CAS Registry Number"
xref: Beilstein:1209246 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01010040 "LIPID MAPS instance"
xref: MSDchem:FMT "MSDchem"
xref: KEGG COMPOUND:C00058 "KEGG COMPOUND"
xref: KEGG COMPOUND:64-18-6 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:15740
is_a: CHEBI:25384

[Term]
id: CHEBI:8158
name: phosphonoformic acid
relationship: has_functional_parent CHEBI:44976
relationship: has_functional_parent CHEBI:30751

[Term]
id: CHEBI:38477
name: formamidine
def: "A formamidine that has formula CH4N2." []
synonym: "formamidine" EXACT [ChemIDplus:]
synonym: "formimidamide" EXACT [IUPAC:]
synonym: "HC(=NH)-NH2" EXACT [IUPAC:]
synonym: "imidoformamide" EXACT [ChEBI:]
synonym: "methanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanoic acid amidine" EXACT [ChemIDplus:]
synonym: "CH4N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2/c2-1-3/h1H,(H3,2,3)/f/h2H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNKUSGQVOMIXLU-RKPNURRMCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:217264 "Gmelin Registry Number"
xref: Beilstein:878149 "Beilstein Registry Number"
xref: ChemIDplus:463-52-5 "CAS Registry Number"
is_a: CHEBI:35359
relationship: has_functional_parent CHEBI:30751
is_a: CHEBI:51917

[Term]
id: CHEBI:38490
name: formamidine pesticide
relationship: has_functional_parent CHEBI:38477
is_a: CHEBI:39365

[Term]
id: CHEBI:38488
name: formamidine insecticide
relationship: has_role CHEBI:24852
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" EXACT [NIST Chemistry WebBook:]
synonym: "N'-(4-chloro-2-methylphenyl)-N,N-dimethylmethanimidamide" EXACT [ChemIDplus:]
synonym: "N'-(4-Chloro-2-methylphenyl)-N,N-dimethylformamidine" EXACT [KEGG COMPOUND:]
synonym: "Chlordimeform" EXACT [KEGG COMPOUND:]
synonym: "N(2)-(4-chloro-o-tolyl)-N(1),N(1)-dimethylformamidine" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorphenamidine" EXACT [KEGG COMPOUND:]
synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)\\C=N\\c1ccc(Cl)cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=STUSTWKEFDQFFZ-KPKJPENVBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2088124 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14746 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:6164-98-3 "CAS Registry Number"
xref: ChemIDplus:6164-98-3 "CAS Registry Number"
xref: KEGG COMPOUND:6164-98-3 "CAS Registry Number"
is_a: CHEBI:35359
is_a: CHEBI:38488
is_a: CHEBI:38489
relationship: has_role CHEBI:22583

[Term]
id: CHEBI:2665
name: amitraz
def: "A formamidine insecticide that has formula C19H23N3." []
synonym: "N,N'-(methyliminodimethylidyne)bis-2,4-xylidine" EXACT [ChemIDplus:]
synonym: "Amitraz" EXACT [KEGG COMPOUND:]
synonym: "Mitac" EXACT [KEGG COMPOUND:]
synonym: "1,5-di(2,4-dimethylphenyl)-3-methyl-1,3,5-triazapenta-1,4-diene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXAITBQSYVNQDR-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33089-61-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10995 "KEGG COMPOUND"
xref: KEGG COMPOUND:33089-61-1 "CAS Registry Number"
xref: Beilstein:2946590 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "N(2)-(3-hydroxyphenyl)-N(1),N(1)-dimethylformamidine" EXACT [ChEBI:]
synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylformimidamide" EXACT [IUPAC:]
synonym: "N'-(3-hydroxyphenyl)-N,N-dimethylmethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12N2O" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)C=Nc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12N2O/c1-11(2)7-10-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKXRPBBZGFLVTF-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1935349 "Beilstein Registry Number"
xref: ChemIDplus:25635-97-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38477
is_a: CHEBI:33853
is_a: CHEBI:51917

[Term]
id: CHEBI:48243
name: (aminomethylidene)amino group
synonym: "H2N-CH=N-" EXACT [IUPAC:]
synonym: "(aminomethylidene)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:38477
is_a: CHEBI:24433

[Term]
id: CHEBI:48375
name: methaneimidamido group
synonym: "methaneimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "formimidoylamino" EXACT [IUPAC:]
synonym: "(iminomethyl)amino" EXACT [IUPAC:]
synonym: "HN=CH-NH-" EXACT [IUPAC:]
synonym: "CH3N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:38477
is_a: CHEBI:24433

[Term]
id: CHEBI:48090
name: carbamimidoyl group
synonym: "amino(imino)methyl" EXACT [IUPAC:]
synonym: "C-aminocarbonimidoyl" EXACT [IUPAC:]
synonym: "NH2-C(=NH)-" EXACT [IUPAC:]
synonym: "-C(=NH)-NH2" EXACT [IUPAC:]
synonym: "aminocarbonimidoyl" EXACT [IUPAC:]
synonym: "amidino" EXACT [IUPAC:]
synonym: "carbamimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N-C(=NH)-" EXACT [IUPAC:]
synonym: "CH3N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48376
relationship: is_substituent_group_from CHEBI:38477
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHNUHDYFZUAESO-IBIRENAJCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1918433 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30751
relationship: is_tautomer_of CHEBI:16397
is_a: CHEBI:48378

[Term]
id: CHEBI:24084
name: formimidoyl group
synonym: "methanimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HC(=NH)-" EXACT [IUPAC:]
synonym: "formimidoyl" EXACT [IUPAC:]
synonym: "formimidoyl group" EXACT [ChEBI:]
synonym: "iminomethyl group" EXACT [ChEBI:]
synonym: "CH2N" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48431
is_a: CHEBI:24433

[Term]
id: CHEBI:52343
name: formate ester
def: "An ester of formic acid." []
synonym: "formyl ester" EXACT [ChEBI:]
synonym: "formic ester" EXACT [ChEBI:]
synonym: "formates" EXACT [ChEBI:]
synonym: "formic acid esters" EXACT [ChEBI:]
synonym: "formate esters" EXACT [ChEBI:]
synonym: "formate" RELATED [ChEBI:]
xref: Patent:US2617821 "Patent"
xref: Patent:WO2006088253 "Patent"
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:30751

[Term]
id: CHEBI:52342
name: ethyl formate
alt_id: CHEBI:167674
def: "A formate ester that has formula C3H6O2." []
synonym: "ethyl formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyle (formiate d')" EXACT [ChemIDplus:]
synonym: "Formic ether" EXACT [ChemIDplus:]
synonym: "Areginal" EXACT [ChemIDplus:]
synonym: "Ethylformiaat" EXACT [ChemIDplus:]
synonym: "formiato de etilo" EXACT [ChEBI:]
synonym: "Ethyl formic ester" EXACT [ChemIDplus:]
synonym: "Aethylformiat" EXACT [ChemIDplus:]
synonym: "Carboxylic acid oxaethane" EXACT [ChemIDplus:]
synonym: "Ethyl methanoate" EXACT [ChemIDplus:]
synonym: "Formic acid, ethyl ester" EXACT [ChemIDplus:]
synonym: "C3H6O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBJINCZRORDGAQ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Patent:CN1112546 "Patent"
xref: Beilstein:906769 "Beilstein Registry Number"
xref: ChemIDplus:109-94-4 "CAS Registry Number"
xref: Patent:WO03061384 "Patent"
xref: NIST Chemistry WebBook:109-94-4 "CAS Registry Number"
relationship: has_role CHEBI:39276
is_a: CHEBI:52343

[Term]
id: CHEBI:31726
name: isoamyl formate
def: "A formate ester that has formula C6H12O2." []
synonym: "Isoamyl methanoate" EXACT [ChemIDplus:]
synonym: "Isoamyl formate" EXACT [KEGG COMPOUND:]
synonym: "3-methylbutyl formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopentyl methanoate" EXACT [ChemIDplus:]
synonym: "Isopentyl formate" EXACT [ChemIDplus:]
synonym: "Formic acid, isopentyl ester" EXACT [ChemIDplus:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)OCCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKYICAQFSCFURC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1739893 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:110-45-2 "CAS Registry Number"
xref: KEGG COMPOUND:110-45-2 "CAS Registry Number"
xref: ChemIDplus:110-45-2 "CAS Registry Number"
xref: KEGG COMPOUND:C12293 "KEGG COMPOUND"
is_a: CHEBI:52343

[Term]
id: CHEBI:31648
name: (E)-geranyl formate
def: "A formate ester that has formula C11H18O2." []
synonym: "Geraniol formate" EXACT [ChemIDplus:]
synonym: "Geranyl methanoate" EXACT [ChemIDplus:]
synonym: "Formic acid, geraniol ester" EXACT [ChemIDplus:]
synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl methanoate" EXACT [ChemIDplus:]
synonym: "trans-3,7-Dimethyl-2,6-octadien-1-yl formate" EXACT [ChemIDplus:]
synonym: "Geranyl formate" EXACT [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" EXACT [ChemIDplus:]
synonym: "C11H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)OC\\C=C(/C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQMZVFJYMPNUCT-YRNVUSSQBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724191 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:105-86-2 "CAS Registry Number"
xref: KEGG COMPOUND:C12294 "KEGG COMPOUND"
xref: KEGG COMPOUND:105-86-2 "CAS Registry Number"
xref: ChemIDplus:105-86-2 "CAS Registry Number"
is_a: CHEBI:52343
relationship: has_functional_parent CHEBI:17447

[Term]
id: CHEBI:15366
name: acetic acid
alt_id: CHEBI:113342
alt_id: CHEBI:22169
alt_id: CHEBI:2387
alt_id: CHEBI:40486
def: "A simple carboxylic acid containing two carbons; the active ingredient in vinegar." []
synonym: "ethoic acid" EXACT [ChEBI:]
synonym: "acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Essigsaeure" EXACT [ChEBI:]
synonym: "CH3-COOH" EXACT [IUPAC:]
synonym: "acide acetique" EXACT [ChemIDplus:]
synonym: "Ethylic acid" EXACT [ChemIDplus:]
synonym: "Methanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "Ethanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Acetic acid" EXACT [KEGG COMPOUND:]
synonym: "ACETIC ACID" EXACT [MSDchem:]
synonym: "C2H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTBSBXVTEAMEQO-TULZNQERCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:506007 "Beilstein Registry Number"
xref: ChemIDplus:64-19-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010002 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:64-19-7 "CAS Registry Number"
xref: Gmelin:1380 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00033 "KEGG COMPOUND"
xref: KEGG COMPOUND:64-19-7 "CAS Registry Number"
xref: MSDchem:ACY "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "C4H6As2O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C\\[As]=[As]\\CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6As2O4/c7-3(8)1-5-6-2-4(9)10/h1-2H2,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYEDANBZSYIKMV-AUDIXQRPCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:544-27-4 "CAS Registry Number"
relationship: has_role CHEBI:35703
is_a: CHEBI:33406
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:27869
name: chloroacetic acid
alt_id: CHEBI:113353
alt_id: CHEBI:23125
alt_id: CHEBI:3622
synonym: "monochloroacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "chloroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloracetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "monochloroethanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Chloroacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Chloroethanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H3ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOCAUTSVDIKZOP-JLSKMEETCI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:79-11-8 "CAS Registry Number"
xref: ChemIDplus:79-11-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06755 "KEGG COMPOUND"
xref: KEGG COMPOUND:79-11-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:23123

[Term]
id: CHEBI:36386
name: dichloroacetic acid
alt_id: CHEBI:49918
alt_id: CHEBI:23695
alt_id: CHEBI:113366
alt_id: CHEBI:4502
synonym: "dichloracetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2,2-dichloroacetic acid" EXACT [ChemIDplus:]
synonym: "dichloroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bichloracetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Dichloressigsaeure" EXACT [ChEBI:]
synonym: "DICHLORO-ACETIC ACID" EXACT [MSDchem:]
synonym: "Dichloroacetate" EXACT [KEGG COMPOUND:]
synonym: "C2H2Cl2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXTHNDFMNIQAHM-JSWHHWTPCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1098596 "Beilstein Registry Number"
xref: ChemIDplus:79-43-6 "CAS Registry Number"
xref: Gmelin:2477 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:79-43-6 "CAS Registry Number"
xref: MSDchem:TF4 "MSDchem"
xref: KEGG COMPOUND:79-43-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11149 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:28240
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:30956
name: trichloroacetic acid
alt_id: CHEBI:9684
alt_id: CHEBI:27095
alt_id: CHEBI:113437
synonym: "trichloroethanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trichloroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trichloressigsaeure" EXACT [ChEBI:]
synonym: "TCA" EXACT [NIST Chemistry WebBook:]
synonym: "trichloracetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C2HCl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNJBWRMUSHSURL-BRMMOCHJCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:2842 "Gmelin Registry Number"
xref: ChemIDplus:76-03-9 "CAS Registry Number"
xref: Beilstein:970119 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:76-03-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11150 "KEGG COMPOUND"
xref: KEGG COMPOUND:76-03-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:27455

[Term]
id: CHEBI:30749
name: 4-chlorophenylacetic acid
alt_id: CHEBI:1809
alt_id: CHEBI:20343
synonym: "p-chlorophenylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(4-chlorophenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chlorobenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(p-chlorophenyl)acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-Chlorophenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H7ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDPKJZJVTHSESZ-KZFATGLACC" EXACT InChIKey [ChEBI:]
xref: Gmelin:602466 "Gmelin Registry Number"
xref: ChemIDplus:1878-66-6 "CAS Registry Number"
xref: Beilstein:1072816 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1878-66-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03077 "KEGG COMPOUND"
xref: KEGG COMPOUND:1878-66-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:16237

[Term]
id: CHEBI:23716
name: difluoroacetic acid
alt_id: CHEBI:589701
synonym: "DFA" EXACT [ChEBI:]
synonym: "Difluoressigsaeure" EXACT [ChEBI:]
synonym: "difluoroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2F2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBWZKZYHONABLN-JSWHHWTPCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:101073 "Gmelin Registry Number"
xref: ChemIDplus:381-73-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:381-73-7 "CAS Registry Number"
xref: ChemIDplus:1098588 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:23715
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:30775
name: fluoroacetic acid
alt_id: CHEBI:24065
alt_id: CHEBI:589700
alt_id: CHEBI:5114
synonym: "monofluoroacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "fluoroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "UN 2642" EXACT [KEGG COMPOUND:]
synonym: "Cymonic acid" EXACT [KEGG COMPOUND:]
synonym: "Gifblaar poison" EXACT [KEGG COMPOUND:]
synonym: "Fluoroacetic acid" EXACT [KEGG COMPOUND:]
synonym: "HFA" EXACT [KEGG COMPOUND:]
synonym: "C2H3FO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEWYKACRFQMRMB-JLSKMEETCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:144-49-0 "CAS Registry Number"
xref: Beilstein:1739053 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:144-49-0 "CAS Registry Number"
xref: Gmelin:25730 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06108 "KEGG COMPOUND"
xref: KEGG COMPOUND:144-49-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:18172

[Term]
id: CHEBI:45892
name: trifluoroacetic acid
alt_id: CHEBI:589702
alt_id: CHEBI:27111
synonym: "Trifluoressigsaeure" EXACT [ChEBI:]
synonym: "perfluoroacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "trifluoroacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF3COOH" EXACT [NIST Chemistry WebBook:]
synonym: "acide trifluoroacetique" EXACT [ChEBI:]
synonym: "C2HF3O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTQVDTLACAAQTR-BRMMOCHJCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:742035 "Beilstein Registry Number"
xref: ChemIDplus:76-05-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:76-05-1 "CAS Registry Number"
xref: Gmelin:2729 "Gmelin Registry Number"
relationship: is_conjugate_acid_of CHEBI:27110
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:45888
name: trifluoroacetyl group
synonym: "trifluoroacetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TRIFLUOROACETYL GROUP" EXACT [MSDchem:]
synonym: "C2F3O" RELATED FORMULA [ChEBI:]
xref: MSDchem:TFA "MSDchem"
relationship: is_substituent_group_from CHEBI:45892
is_a: CHEBI:24433

[Term]
id: CHEBI:29138
name: trifluoroacetyl chloride
def: "An acyl chloride that has formula C2ClF3O." []
synonym: "perfluoroacetyl chloride" EXACT [ChemIDplus:]
synonym: "CF3COCl" EXACT [NIST Chemistry WebBook:]
synonym: "trifluoroacetyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,2-trifluoroacetyl chloride" EXACT [ChemIDplus:]
synonym: "C2ClF3O" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "FC(F)(F)C(Cl)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2ClF3O/c3-1(7)2(4,5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNQBEPDZQUOCNY-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:354-32-5 "CAS Registry Number"
xref: Beilstein:1098994 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:354-32-5 "CAS Registry Number"
is_a: CHEBI:36687
relationship: has_functional_parent CHEBI:45892

[Term]
id: CHEBI:9352
name: sulindac
alt_id: CHEBI:116510
def: "A sulfoxide that has formula C20H17FO3S." []
synonym: "cis-5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" EXACT [ChemIDplus:]
synonym: "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfinyl)benzylidene]-1H-inden-3-yl}acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulindacum" EXACT INN [ChemIDplus:]
synonym: "Sulindac" EXACT [KEGG COMPOUND:]
synonym: "cis-5-Fluoro-2-methyl-1-((p-methylsulfinyl)benzylidene)indene-3-acetic acid" EXACT [ChemIDplus:]
synonym: "sulindac" RELATED INN [ChemIDplus:]
synonym: "sulindaco" EXACT INN [ChemIDplus:]
synonym: "(Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid" EXACT [ChemIDplus:]
synonym: "Clinoril" EXACT BRAND_NAME [DrugBank:]
synonym: "C20H17FO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(CC(O)=O)c2cc(F)ccc2\\C1=C/c3ccc(cc3)S(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLKXDPUZXIRXEP-CFZDBRNIDX" EXACT InChIKey [ChEBI:]
xref: Patent:US3654349 "Patent"
xref: KEGG COMPOUND:38194-50-2 "CAS Registry Number"
xref: ChemIDplus:38194-50-2 "CAS Registry Number"
xref: Patent:DE2039426 "Patent"
xref: DrugBank:DB00605 "DrugBank"
xref: KEGG DRUG:D00120 "KEGG DRUG"
xref: Beilstein:2951842 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01531 "KEGG COMPOUND"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35544
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:35813

[Term]
id: CHEBI:30745
name: phenylacetic acid
alt_id: CHEBI:25977
alt_id: CHEBI:44686
alt_id: CHEBI:226462
alt_id: CHEBI:8085
def: "Benzene to which is attached a carboxymethyl functional group." []
synonym: "alpha-toluic acid" EXACT [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: "2-PHENYLACETIC ACID" EXACT [MSDchem:]
synonym: "Phenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Benzylformic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLJVXDMOQOGPHL-BGGKNDAXCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1099647 "Beilstein Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: Gmelin:68976 "Gmelin Registry Number"
xref: CiteXplore:7544181 "PubMed citation"
xref: CiteXplore:2083978 "PubMed citation"
xref: ChemIDplus:103-82-2 "CAS Registry Number"
xref: CiteXplore:7716788 "PubMed citation"
xref: NIST Chemistry WebBook:103-82-2 "CAS Registry Number"
xref: MSDchem:PAC "MSDchem"
xref: KEGG COMPOUND:103-82-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07086 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15366
relationship: has_role CHEBI:37848
is_a: CHEBI:25384
relationship: has_role CHEBI:22676
relationship: is_conjugate_acid_of CHEBI:18401

[Term]
id: CHEBI:47381
name: diclofenac
alt_id: CHEBI:129890
alt_id: CHEBI:47380
alt_id: CHEBI:4507
def: "A non-steroidal anti-inflammatory drug (NSAID), administered primarily as its sodium salt." []
synonym: "diclofenac" RELATED INN [ChemIDplus:]
synonym: "diclofenacum" EXACT INN [ChemIDplus:]
synonym: "diclofenaco" EXACT INN [ChemIDplus:]
synonym: "2-[(2,6-dichlorophenyl)amino]benzeneacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID" EXACT [MSDchem:]
synonym: "[2-(2,6-dichloroanilino)phenyl]acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "diclofenac acid" EXACT [ChemIDplus:]
synonym: "2-((2,6-dichlorophenyl)amino)benzeneacetic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCOPUUMXTXDBNB-GPQMBLKYCR" EXACT InChIKey [ChEBI:]
xref: Patent:NL6604752 "Patent"
xref: Patent:US3558690 "Patent"
xref: Beilstein:2146636 "Beilstein Registry Number"
xref: DrugBank:DB00586 "DrugBank"
xref: CiteXplore:1502708 "PubMed citation"
xref: MSDchem:DIF "MSDchem"
xref: KEGG COMPOUND:C01690 "KEGG COMPOUND"
xref: KEGG COMPOUND:15307-86-5 "CAS Registry Number"
xref: ChemIDplus:15307-86-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:15307-86-5 "CAS Registry Number"
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35493
relationship: is_conjugate_acid_of CHEBI:48311
relationship: has_functional_parent CHEBI:30745
relationship: has_role CHEBI:35475
relationship: has_functional_parent CHEBI:4640
is_a: CHEBI:25384

[Term]
id: CHEBI:15537
name: phenylacetyl-CoA
alt_id: CHEBI:14780
alt_id: CHEBI:8086
alt_id: CHEBI:25980
def: "The S-phenylacetyl derivative of coenzyme A." []
synonym: "Phenylacetyl-coa" EXACT [ChemIDplus:]
synonym: "Phenylacetyl-coenzyme A" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIGIFDRJFZYEEQ-WXBBAMDSDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7532-39-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00582 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30745
relationship: has_functional_parent CHEBI:15351
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPCAQTOAAYEBGJ-LYAJHCIPDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05338 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15537
relationship: has_functional_parent CHEBI:18101
is_a: CHEBI:25981

[Term]
id: CHEBI:44747
name: homogentisic acid
alt_id: CHEBI:5755
alt_id: CHEBI:44744
synonym: "2,5-Dihydroxyphenylacetic acid" EXACT [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" EXACT [MSDchem:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cc(O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGMNYECMUMZDDF-WXRBYKJCCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:451-13-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00544 "KEGG COMPOUND"
xref: ChemIDplus:451-13-8 "CAS Registry Number"
xref: Beilstein:2692860 "Beilstein Registry Number"
xref: MSDchem:OMD "MSDchem"
relationship: has_functional_parent CHEBI:30745
relationship: is_conjugate_acid_of CHEBI:16169

[Term]
id: CHEBI:41941
name: (3,4-dihydroxyphenyl)acetic acid
alt_id: CHEBI:41936
alt_id: CHEBI:1386
alt_id: CHEBI:351292
synonym: "3,4-dihydroxyphenylacetic acid" EXACT [UniProt:]
synonym: "2-(3,4-DIHYDROXYPHENYL)ACETIC ACID" EXACT [MSDchem:]
synonym: "homoprotocatechuic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(3,4-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dopacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-Dihydroxyphenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxyphenyl acetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFFZDZCDUFSOFZ-WXRBYKJCCU" EXACT InChIKey [ChEBI:]
xref: MSDchem:DHY "MSDchem"
xref: Beilstein:2211017 "Beilstein Registry Number"
xref: KEGG COMPOUND:102-32-9 "CAS Registry Number"
xref: ChemIDplus:102-32-9 "CAS Registry Number"
xref: Gmelin:874810 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01161 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:102-32-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30745
relationship: is_conjugate_acid_of CHEBI:17612

[Term]
id: CHEBI:48526
name: hydratropic acid
alt_id: CHEBI:417435
def: "A 2-arylpropionic acid that has formula C9H10O2." []
synonym: "2-phenylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-hydratropic acid" EXACT [ChEBI:]
synonym: "alpha-methylbenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-methylphenylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-phenylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Hydratropasaeure" EXACT [ChEBI:]
synonym: "(+-)-Hydratropasaeure" EXACT [ChEBI:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPGCWEMNNLXISK-KZFATGLACY" EXACT InChIKey [ChEBI:]
xref: Gmelin:506182 "Gmelin Registry Number"
xref: Beilstein:1863558 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:492-37-5 "CAS Registry Number"
xref: ChemIDplus:492-37-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30745
is_a: CHEBI:16333

[Term]
id: CHEBI:43035
name: (R)-hydratropic acid
def: "A hydratropic acid that has formula C9H10O2." []
synonym: "(2R)-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "R-2-PHENYL-PROPRIONIC ACID" EXACT [MSDchem:]
synonym: "(R)-2-phenylpropanoic acid" EXACT [ChEBI:]
synonym: "(-)-hydratropic acid" EXACT [ChEBI:]
synonym: "(-)-Hydratropasaeure" EXACT [ChEBI:]
synonym: "(R)-alpha-methylbenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPGCWEMNNLXISK-WHOHDODWDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3588791 "Beilstein Registry Number"
xref: Gmelin:2404653 "Gmelin Registry Number"
xref: Beilstein:2207688 "Beilstein Registry Number"
xref: ChemIDplus:7782-26-5 "CAS Registry Number"
xref: MSDchem:GRO "MSDchem"
is_a: CHEBI:48526
relationship: is_enantiomer_of CHEBI:48527

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-XZZDZRIKDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2803708 "Beilstein Registry Number"
is_a: CHEBI:30765
relationship: is_enantiomer_of CHEBI:30767
relationship: has_functional_parent CHEBI:43035

[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" EXACT [ChemIDplus:]
synonym: "(-)-atropine" EXACT [ChemIDplus:]
synonym: "[3(S)-endo]-alpha-(hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-hyoscyamine" EXACT [ChemIDplus:]
synonym: "hyoscyamine" EXACT [KEGG DRUG:]
synonym: "tropine, (-)-tropate" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(-)-hyoscyamine" EXACT [ChemIDplus:]
synonym: "L-hyoscyamine" EXACT [UniProt:]
synonym: "Duboisine" EXACT [KEGG COMPOUND:]
synonym: "Daturine" EXACT [KEGG COMPOUND:]
synonym: "L-Hyoscyamine" EXACT [KEGG COMPOUND:]
synonym: "L-Tropine tropate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-FXUDXRNXBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:91259 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:101-31-5 "CAS Registry Number"
xref: KEGG DRUG:D00147 "KEGG DRUG"
xref: ChemIDplus:101-31-5 "CAS Registry Number"
xref: KEGG COMPOUND:101-31-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02046 "KEGG COMPOUND"
is_a: CHEBI:16684
relationship: has_functional_parent CHEBI:30766


[Term]
id: CHEBI:48521
name: ximoprofen
def: "A ring assembly that has formula C15H19NO3." []
synonym: "ximoprofenum" EXACT INN [ChemIDplus:]
synonym: "2-(4-(3-Hydroxyiminocyclohexyl)phenyl)propionsaeure" EXACT [ChemIDplus:]
synonym: "p-(3-oxocyclohexyl)hydratropic acid oxime" EXACT [ChemIDplus:]
synonym: "ximoprofen" RELATED INN [ChemIDplus:]
synonym: "ximoprofene" EXACT INN [ChemIDplus:]
synonym: "4-(3-(hydroxyimino)cyclohexyl)-alpha-methylbenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "4-(3-Hydroxyiminocyclohexyl)hydratropasaeure" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQPPOXSMSDPZKU-HCKMINDGCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56187-89-4 "CAS Registry Number"
xref: Patent:US3935255 "Patent"
xref: Beilstein:2389309 "Beilstein Registry Number"
xref: Patent:DE2442910 "Patent"
is_a: CHEBI:36820
relationship: has_functional_parent CHEBI:48526
relationship: has_role CHEBI:35475

[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" EXACT [ChEBI:]
synonym: "(+)-Hydratropasaeure" EXACT [ChEBI:]
synonym: "(S)-alpha-methylbenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-hydratropic acid" EXACT [ChEBI:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPGCWEMNNLXISK-OXBADOFXDW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7782-24-3 "CAS Registry Number"
xref: Gmelin:1521971 "Gmelin Registry Number"
xref: ChemIDplus:7782-24-3 "CAS Registry Number"
xref: Beilstein:2044507 "Beilstein Registry Number"
xref: Beilstein:4292113 "Beilstein Registry Number"
is_a: CHEBI:48526
relationship: is_enantiomer_of CHEBI:43035

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-KMJKUPBBDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3198309 "Beilstein Registry Number"
is_a: CHEBI:30765
relationship: is_enantiomer_of CHEBI:30766
relationship: has_functional_parent CHEBI:48527

[Term]
id: CHEBI:48882
name: (R)-atropine
def: "An atropine that has formula C17H23NO3." []
synonym: "(+)-hyoscyamine" EXACT [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" EXACT [ChemIDplus:]
synonym: "C17H23NO3" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-JJXSEGSLBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:91258 "Beilstein Registry Number"
xref: ChemIDplus:13269-35-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30767
is_a: CHEBI:16684

[Term]
id: CHEBI:30765
name: tropic acid
alt_id: CHEBI:9756
alt_id: CHEBI:27157
synonym: "3-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(hydroxymethyl)benzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-phenyl-beta-hydroxypropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta-hydroxyhydratropic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenylhydracrylic acid" EXACT [ChemIDplus:]
synonym: "Tropic acid" EXACT [KEGG COMPOUND:]
synonym: "alpha-(Hydroxymethyl)phenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JACRWUWPXAESPB-WXRBYKJCCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2209199 "Beilstein Registry Number"
xref: ChemIDplus:552-63-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:529-64-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01456 "KEGG COMPOUND"
xref: KEGG COMPOUND:552-63-6 "CAS Registry Number"
xref: KEGG COMPOUND:529-64-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30768
relationship: has_functional_parent CHEBI:48526
relationship: is_conjugate_acid_of CHEBI:17000

[Term]
id: CHEBI:16684
name: atropine
alt_id: CHEBI:606698
alt_id: CHEBI:22674
alt_id: CHEBI:2917
alt_id: CHEBI:545395
alt_id: CHEBI:24754
alt_id: CHEBI:13866
def: "A tropane alkaloid obtained from deadly nightshade (Atropa belladonna) and other plants of the family Solanaceae." []
synonym: "(+-)-hyoscyamine" EXACT [NIST Chemistry WebBook:]
synonym: "[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] 3-hydroxy-2-phenyl-propanoate" EXACT [IUPHAR:]
synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl tropate" EXACT [NIST Chemistry WebBook:]
synonym: "Atropin" EXACT [ChemIDplus:]
synonym: "(+,-)-tropyl tropate" EXACT [ChemIDplus:]
synonym: "(+-)-atropine" EXACT [NIST Chemistry WebBook:]
synonym: "atropina" EXACT [ChEBI:]
synonym: "dl-tropyltropate" EXACT [ChemIDplus:]
synonym: "8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate" EXACT [ChEBI:]
synonym: "tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [ChEBI:]
synonym: "tropine tropate" EXACT [ChemIDplus:]
synonym: "Atropine" EXACT [KEGG COMPOUND:]
synonym: "dl-Hyoscyamine" EXACT [KEGG COMPOUND:]
synonym: "atropine" EXACT [UniProt:]
synonym: "C17H23NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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?" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKUNBYITZUJHSG-SPUOUPEWBZ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00113 "KEGG DRUG"
xref: DrugBank:DB00572 "DrugBank"
xref: Beilstein:4236545 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:51-55-8 "CAS Registry Number"
xref: Beilstein:1545928 "Beilstein Registry Number"
xref: ChemIDplus:51-55-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01479 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-55-8 "CAS Registry Number"
relationship: has_role CHEBI:48876
relationship: has_functional_parent CHEBI:30765
relationship: has_functional_parent CHEBI:15884

is_a: CHEBI:37332
is_a: CHEBI:36243

[Term]
id: CHEBI:15645
name: (6S)-6-hydroxyhyoscyamine
alt_id: CHEBI:10929
alt_id: CHEBI:10930
alt_id: CHEBI:258
alt_id: CHEBI:18611
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" EXACT [ChEBI:]
synonym: "(6S)-Hydroxyhyoscyamine" EXACT [KEGG COMPOUND:]
synonym: "(6S)-6-Hydroxyhyoscyamine" EXACT [KEGG COMPOUND:]
synonym: "(6S)-6-hydroxyhyoscyamine" EXACT [ChEBI:]
synonym: "(6S)-hydroxyhyoscyamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTQYWNWRJNXDEG-VXUTWAGNBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03325 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16684


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USNMCXDGQQVYSW-FLKJISBTCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2112847 "Beilstein Registry Number"
xref: CiteXplore:6166604 "PubMed citation"
is_a: CHEBI:25384
is_a: CHEBI:33551
relationship: has_functional_parent CHEBI:30745
relationship: is_conjugate_acid_of CHEBI:59003

[Term]
id: CHEBI:18101
name: 4-hydroxyphenylacetic acid
alt_id: CHEBI:1874
alt_id: CHEBI:12014
alt_id: CHEBI:20419
alt_id: CHEBI:40091
synonym: "(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQXPVVBIMDBYFF-KZFATGLACR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:156-38-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00642 "KEGG COMPOUND"
xref: ChEBI:c0271 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:48999

[Term]
id: CHEBI:28478
name: 2-hydroxyphenylacetic acid
alt_id: CHEBI:1169
alt_id: CHEBI:19655
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:35825
name: mandelic acid
alt_id: CHEBI:558901
alt_id: CHEBI:25149
alt_id: CHEBI:32801
def: "A 2-hydroxy monocarboxylic acid that has formula C8H8O3." []
synonym: "hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxybenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Mandelsaeure" EXACT [ChEBI:]
synonym: "C8H8O3" RELATED FORMULA [ChEBI:]
synonym: "OC(C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-KZFATGLACD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:90-64-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:90-64-2 "CAS Registry Number"
xref: Beilstein:510011 "Beilstein Registry Number"
xref: Gmelin:218213 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:25147
is_a: CHEBI:49302

[Term]
id: CHEBI:27637
name: 3,4-dihydroxymandelic acid
alt_id: CHEBI:19884
alt_id: CHEBI:1383
def: "The 3,4-dihydroxy derivative of mandelic acid, a metabolite of L-dopa." []
synonym: "(3,4-dihydroxyphenyl)(hydroxy)acetic acid" EXACT [IUPAC:]
synonym: "2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxymandelate" EXACT [KEGG COMPOUND:]
synonym: "C8H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(O)=O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGHMISIYKIHAJW-XWKXFZRBCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2104039 "Beilstein Registry Number"
xref: ChemIDplus:775-01-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05580 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35825
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:53326

[Term]
id: CHEBI:38750
name: ethyl mandelate
alt_id: CHEBI:373925
def: "A carboxylic ester that has formula C10H12O3." []
synonym: "Ethyl phenylglycolate" EXACT [ChemIDplus:]
synonym: "ethyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)C(O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAXHIDRUJXPDOD-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:774-40-3 "CAS Registry Number"
xref: Beilstein:975233 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:35825
is_a: CHEBI:33308

[Term]
id: CHEBI:34917
name: phenthoate
def: "An organothiophosphate insecticide that has formula C12H17O4PS2." []
synonym: "Dimephenthioate" EXACT [ChemIDplus:]
synonym: "Phenthoate" EXACT [KEGG COMPOUND:]
synonym: "Fenthoate" EXACT [KEGG COMPOUND:]
synonym: "O,O-Dimethyl S-alpha-Ethoxycarbonylbenzyl phosphorodithioate" EXACT [NIST Chemistry WebBook:]
synonym: "S-[alpha-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate" EXACT [NIST Chemistry WebBook:]
synonym: "Ethyl alpha-((dimethoxyphosphenothioyl)thio)benzeneacetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAMUDJHXFNRLCY-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2597-03-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:2597-03-7 "CAS Registry Number"
xref: Beilstein:2474108 "Beilstein Registry Number"
xref: ChemIDplus:2597-03-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14429 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38750

[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" EXACT [ChemIDplus:]
synonym: "3,5,5-trimethylcyclohexyl amygdalate" EXACT [DrugBank:]
synonym: "cyclandelatum" EXACT INN [ChemIDplus:]
synonym: "3,3,5-trimethylcyclohexyl hydroxy(phenyl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclandelate" RELATED INN [ChemIDplus:]
synonym: "ciclandelato" EXACT INN [ChemIDplus:]
synonym: "C17H24O3" RELATED FORMULA [ChEBI:]
synonym: "CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZHCOOQXZCIUNC-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2216626 "Beilstein Registry Number"
xref: ChemIDplus:456-59-7 "CAS Registry Number"
xref: DrugBank:DB04838 "DrugBank"
xref: KEGG DRUG:D00286 "KEGG DRUG"
is_a: CHEBI:33308
relationship: has_role CHEBI:35620
is_a: CHEBI:35681
relationship: has_functional_parent CHEBI:35825
relationship: has_functional_parent CHEBI:59065

[Term]
id: CHEBI:17656
name: (R)-mandelic acid
alt_id: CHEBI:190248
alt_id: CHEBI:18689
alt_id: CHEBI:45338
alt_id: CHEBI:344
def: "A mandelic acid that has formula C8H8O3." []
synonym: "D(-)-mandelic acid" EXACT [ChemIDplus:]
synonym: "(R)-alpha-hydroxybenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "D-2-phenylglycolic acid" EXACT [ChemIDplus:]
synonym: "(R)-Mandelsaeure" EXACT [ChEBI:]
synonym: "(2R)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mandelic acid" EXACT [ChemIDplus:]
synonym: "(-)-alpha-hydroxyphenylacetic acid" EXACT [ChemIDplus:]
synonym: "(R)-alpha-hydroxyphenylacetic acid" EXACT [ChemIDplus:]
synonym: "(2R)-2-hydroxy-2-phenylacetic acid" EXACT [ChEBI:]
synonym: "(-)-(R)-mandelic acid" EXACT [ChemIDplus:]
synonym: "(-)-mandelic acid" EXACT [ChemIDplus:]
synonym: "(2R)-hydroxy(phenyl)ethanoic acid" EXACT [MSDchem:]
synonym: "(R)-MANDELIC ACID" EXACT [MSDchem:]
synonym: "(R)-2-Hydroxy-2-phenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-Mandelic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-WHOHDODWDM" EXACT InChIKey [ChEBI:]
xref: Gmelin:69018 "Gmelin Registry Number"
xref: ChemIDplus:611-71-2 "CAS Registry Number"
xref: Beilstein:2691094 "Beilstein Registry Number"
xref: MSDchem:RMN "MSDchem"
xref: KEGG COMPOUND:C01983 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:32800
is_a: CHEBI:35825
relationship: is_conjugate_acid_of CHEBI:32382

[Term]
id: CHEBI:32800
name: (S)-mandelic acid
alt_id: CHEBI:190136
alt_id: CHEBI:45767
alt_id: CHEBI:18787
alt_id: CHEBI:424
def: "A mandelic acid that has formula C8H8O3." []
synonym: "L-mandelic acid" EXACT [ChemIDplus:]
synonym: "(S)-Mandelsaeure" EXACT [ChEBI:]
synonym: "(S)-alpha-hydroxybenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "(2S)-hydroxy(phenyl)ethanoic acid" EXACT [MSDchem:]
synonym: "(S)-MANDELIC ACID" EXACT [MSDchem:]
synonym: "(2S)-hydroxy(phenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-Mandelic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy-2-phenylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWYDHOAUDWTVEP-OXBADOFXDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208678 "Beilstein Registry Number"
xref: Gmelin:69017 "Gmelin Registry Number"
xref: ChemIDplus:17199-29-0 "CAS Registry Number"
xref: MSDchem:SMN "MSDchem"
xref: KEGG COMPOUND:90-64-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01984 "KEGG COMPOUND"
xref: KEGG COMPOUND:611-72-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17656
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" EXACT [ChemIDplus:]
synonym: "hydroxy(4-hydroxy-3-methoxyphenyl)acetic acid" EXACT [IUPAC:]
synonym: "3-methoxy-4-hydroxymandelic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGQCWMIAEPEHNQ-XWKXFZRBCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-10-7 "CAS Registry Number"
xref: Beilstein:2213227 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05584 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35825
is_a: CHEBI:35618

[Term]
id: CHEBI:16388
name: 4-hydroxymandelic acid
alt_id: CHEBI:20410
alt_id: CHEBI:1869
synonym: "hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyphenylglycolic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-WXRBYKJCCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1198-84-1 "CAS Registry Number"
xref: Gmelin:486823 "Gmelin Registry Number"
xref: Beilstein:2365374 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11527 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35825
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 formula C8H8O4." []
synonym: "(2R)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](C(O)=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-OVWMGBBEDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:6115539 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05343 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:32802
is_a: CHEBI:16388
relationship: is_conjugate_acid_of CHEBI:27996

[Term]
id: CHEBI:32802
name: (S)-4-hydroxymandelic acid
alt_id: CHEBI:18758
alt_id: CHEBI:405
def: "A 4-hydroxymandelic acid that has formula C8H8O4." []
synonym: "(2S)-hydroxy(4-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-4-Hydroxymandelate" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy-2-(4-hydroxyphenyl)acetate" EXACT [KEGG COMPOUND:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](C(O)=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHXHKYRQLYQUIH-MLMLSQDADD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3199921 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03198 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:32803
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:418779
alt_id: CHEBI:39897
alt_id: CHEBI:11833
alt_id: CHEBI:1550
synonym: "3-hydroxybenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "(m-hydroxyphenyl)acetic acid" EXACT [ChemIDplus:]
synonym: "(3-hydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxyphenylacetic acid" EXACT [ChemIDplus:]
synonym: "3-HYDROXYPHENYLACETATE" EXACT [MSDchem:]
synonym: "3-hydroxyphenylacetic acid" EXACT [UniProt:]
synonym: "3-Hydroxyphenylacetate" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVMDYYGIDFPZAX-KZFATGLACR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:621-37-4 "CAS Registry Number"
xref: Beilstein:2086506 "Beilstein Registry Number"
xref: MSDchem:3HP "MSDchem"
xref: KEGG COMPOUND:621-37-4 "CAS Registry Number"
xref: KEGG COMPOUND:C05593 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15366


[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
synonym: "Otmcpa" EXACT [ChemIDplus:]
synonym: "2-Oxo-delta(3)-4,5,5-trimethylcyclopentenylacetic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C10H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)C(CC(O)=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJJNLVMCZZZXFW-XWKXFZRBCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1130-49-0 "CAS Registry Number"
xref: Beilstein:3263762 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07159 "KEGG COMPOUND"
xref: KEGG COMPOUND:1130-49-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:19733

[Term]
id: CHEBI:27866
name: (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA
alt_id: CHEBI:19734
alt_id: CHEBI:1245
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" EXACT [KEGG COMPOUND:]
synonym: "2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRPFCCJPSQOMPY-FPPZTLDDDK" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0411 "UM-BBD compID"
xref: KEGG COMPOUND:C07160 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28045
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:35859
name: zomepirac
alt_id: CHEBI:123001
def: "A pyrrole that has formula C15H14ClNO3." []
synonym: "Zomepirac" EXACT [ChemIDplus:]
synonym: "5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXVNMYWKKDOREA-GPQMBLKYCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:487946 "Beilstein Registry Number"
xref: ChemIDplus:33369-31-2 "CAS Registry Number"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35554
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:26455

[Term]
id: CHEBI:17497
name: glycolic acid
alt_id: CHEBI:24390
alt_id: CHEBI:519574
alt_id: CHEBI:5475
alt_id: CHEBI:42865
def: "A 2-hydroxy monocarboxylic acid that has formula C2H4O3." []
synonym: "hydroxyacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxyacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Glycolic acid" EXACT [KEGG COMPOUND:]
synonym: "GLYCOLIC ACID" EXACT [MSDchem:]
synonym: "C2H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMRFAOFKBGASW-JLSKMEETCI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050148 "LIPID MAPS instance"
xref: KEGG COMPOUND:79-14-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00160 "KEGG COMPOUND"
xref: MSDchem:GOA "MSDchem"
is_a: CHEBI:49302
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:29805

[Term]
id: CHEBI:17150
name: 2-phosphoglycolic acid
alt_id: CHEBI:11652
alt_id: CHEBI:19764
alt_id: CHEBI:1268
alt_id: CHEBI:44849
alt_id: CHEBI:165883
def: "A carboxyalkyl phosphate that has formula C2H5O6P." []
synonym: "(phosphonooxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phosphoglycolic acid" EXACT [UniProt:]
synonym: "2-phosphoglycolic acid" EXACT [ChEBI:]
synonym: "2-Phosphoglycolate" EXACT [KEGG COMPOUND:]
synonym: "Phosphoglycolic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASCFNMCAHFUBCO-VDBCHIHOCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00988 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17497
is_a: CHEBI:36952

relationship: is_conjugate_acid_of CHEBI:19763

[Term]
id: CHEBI:37938
name: glycolate ester
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:17497

[Term]
id: CHEBI:15351
name: acetyl-CoA
alt_id: CHEBI:40470
alt_id: CHEBI:22192
alt_id: CHEBI:2408
alt_id: CHEBI:13712
def: "The S-acetyl derivative of coenzyme A. Plays key role in metabolism, as in the transfer of both carbon atoms from the acetyl group to the the citric acid cycle for use in oxidative energy production. Important component in the biogenic synthesis of the neurotransmitter acetylcholine." []
synonym: "acetyl-S-CoA" EXACT [ChEBI:]
synonym: "ac-CoA" EXACT [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: "S-acetylcoenzyme A" EXACT [ChEBI:]
synonym: "AcCoA" EXACT [ChEBI:]
synonym: "Acetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Acetyl coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,36-37,39,41H,24H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSLZBFCDCINBPY-XZFIVJFQDF" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0031 "UM-BBD compID"
xref: KEGG COMPOUND:72-89-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00024 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:57288
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:37277
name: cyclohexylacetic acid
synonym: "cyclohexylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexylethanoic acid" EXACT [ChemIDplus:]
synonym: "Cyclohexaneacetic acid" EXACT [ChemIDplus:]
synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJOODBDWMQKMFB-BGGKNDAXCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2041326 "Beilstein Registry Number"
xref: ChemIDplus:5292-21-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:37276
name: (1-hydroxycyclohexyl)acetic acid
alt_id: CHEBI:254268
synonym: "1-hydroxycyclohexaneacetic acid" EXACT [ChEBI:]
synonym: "C8H14O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC1(O)CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O3/c9-7(10)6-8(11)4-2-1-3-5-8/h11H,1-6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AADJJWDBCQRALD-BGGKNDAXCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2207501 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15366

[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" EXACT [KEGG COMPOUND:]
synonym: "(1-hydroxycyclohexan-1-yl)acetyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWNCFVRYBIYOCK-TXSDHFQQDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04316 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37276
relationship: is_conjugate_acid_of CHEBI:57311
is_a: CHEBI:20060
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:37580
name: acetyl chloride
def: "An acyl chloride that has formula C2H3ClO." []
synonym: "acetic chloride" EXACT [ChemIDplus:]
synonym: "acetic acid chloride" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-CO-Cl" EXACT [IUPAC:]
synonym: "acetyl chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanoyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "CH3COCl" EXACT [IUPAC:]
synonym: "C2H3ClO" RELATED FORMULA [ChEBI:]
synonym: "CC(Cl)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3ClO/c1-2(3)4/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WETWJCDKMRHUPV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:75-36-5 "CAS Registry Number"
xref: Beilstein:605303 "Beilstein Registry Number"
xref: Gmelin:1611 "Gmelin Registry Number"
xref: ChemIDplus:75-36-5 "CAS Registry Number"
is_a: CHEBI:36687
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:15732
name: phosphonoacetic acid
alt_id: CHEBI:8156
alt_id: CHEBI:181347
alt_id: CHEBI:26071
alt_id: CHEBI:14824
alt_id: CHEBI:44900
synonym: "phosphonoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphonoacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Phosphonoacetate" EXACT [KEGG COMPOUND:]
synonym: "phosphonoacetic acid" EXACT [UniProt:]
synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/f/h3,5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUYJLQHKOGNDPB-VDBCHIHOCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:4408-78-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05682 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:44976
relationship: has_functional_parent CHEBI:15366


[Term]
id: CHEBI:41402
name: carboxymethyl group
alt_id: CHEBI:41396
alt_id: CHEBI:23029
synonym: "aspartic acid side-chain" EXACT [ChEBI:]
synonym: "CARBOXYMETHYL GROUP" EXACT [MSDchem:]
synonym: "carboxymethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-COOH" EXACT [ChEBI:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
xref: MSDchem:CBM "MSDchem"
is_a: CHEBI:50325
relationship: is_substituent_group_from CHEBI:15366

[Term]
id: CHEBI:35629
name: naphthylacetic acid
synonym: "naphthalenylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:15366
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:25384

[Term]
id: CHEBI:32918
name: 1-naphthylacetic acid
alt_id: CHEBI:25473
alt_id: CHEBI:110544
alt_id: CHEBI:31044
alt_id: CHEBI:44550
def: "A naphthylacetic acid that has formula C12H10O2." []
synonym: "alpha-NAA" EXACT [NIST Chemistry WebBook:]
synonym: "NAA" EXACT [ChemIDplus:]
synonym: "1-naphthaleneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-naphthaleneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "naphthalen-1-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene-1-acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "1-Naphthylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "NAPHTHALEN-1-YL-ACETIC ACID" EXACT [MSDchem:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRPINYUDVPFIRX-NDKGDYFDCS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:86-87-3 "CAS Registry Number"
xref: ChemIDplus:86-87-3 "CAS Registry Number"
xref: Gmelin:2062516 "Gmelin Registry Number"
xref: Beilstein:1308415 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13014 "KEGG COMPOUND"
xref: KEGG COMPOUND:86-87-3 "CAS Registry Number"
xref: MSDchem:NLA "MSDchem"
is_a: CHEBI:35629
relationship: has_role CHEBI:26841

[Term]
id: CHEBI:37837
name: 2-naphthylacetic acid
alt_id: CHEBI:190246
alt_id: CHEBI:37836
alt_id: CHEBI:35630
def: "A naphthylacetic acid that has formula C12H10O2." []
synonym: "2-Naphthaleneacetic acid" EXACT [ChemIDplus:]
synonym: "beta-Naphthylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "naphthalen-2-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Naphthaleneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-(2-Naphthyl)acetic acid" EXACT [ChemIDplus:]
synonym: "C12H10O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)Cc1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIBOGIYPPWLDTI-NDKGDYFDCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:972039 "Beilstein Registry Number"
xref: Gmelin:185326 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:581-96-4 "CAS Registry Number"
xref: ChemIDplus:581-96-4 "CAS Registry Number"
is_a: CHEBI:35629

[Term]
id: CHEBI:35628
name: (6-methoxy-2-naphthyl)acetic acid
alt_id: CHEBI:251421
synonym: "(6-methoxynaphthalen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-MNAA" EXACT [ChEBI:]
synonym: "6-Methoxy-2-naphthylacetic acid" EXACT [ChemIDplus:]
synonym: "C13H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc2cc(CC(O)=O)ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHJFLPMVEFKEPL-YHMJCDSICG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2371586 "Beilstein Registry Number"
xref: ChemIDplus:23981-47-7 "CAS Registry Number"
relationship: has_role CHEBI:26619
relationship: has_role CHEBI:35544
relationship: has_functional_parent CHEBI:37837

[Term]
id: CHEBI:38478
name: acetamidine
def: "A carboxamidine that has formula C2H6N2." []
synonym: "acetimidamide" EXACT [IUPAC:]
synonym: "acetamidine" EXACT [ChemIDplus:]
synonym: "Acetamidin" EXACT [ChEBI:]
synonym: "ethanimidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-C(=NH)-NH2" EXACT [IUPAC:]
synonym: "C2H6N2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)/f/h3H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQLZINXFSUDMHM-ZQIVSYCYCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:323199 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:143-37-3 "CAS Registry Number"
xref: ChemIDplus:143-37-3 "CAS Registry Number"
xref: Beilstein:605302 "Beilstein Registry Number"
is_a: CHEBI:35359
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:48049
name: acetimidamido group
relationship: is_substituent_group_from CHEBI:38478
is_a: CHEBI:33456

[Term]
id: CHEBI:32509
name: pirinixic acid
def: "An aryl sulfide that has formula C14H14ClN3O2S." []
synonym: "WY-14,643" EXACT [ChemIDplus:]
synonym: "((4-Chloro-6-((2,3-dimethylphenyl)amino)-2-pyrimidinyl)thio)acetic acid" EXACT [ChemIDplus:]
synonym: "(4-Chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZRPDCCEHVWOJX-YSFRZULJCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50892-23-4 "CAS Registry Number"
is_a: CHEBI:39447
relationship: has_functional_parent CHEBI:15366
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-dioxo-1-pyrrolidinyl)acetic acid" EXACT [MSDchem:]
synonym: "(3-amino-2,5-dioxopyrrolidin-1-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N2O4" RELATED FORMULA [MSDchem:]
synonym: "NC1CC(=O)N(CC(O)=O)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2O4/c7-3-1-4(9)8(6(3)12)2-5(10)11/h3H,1-2,7H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXYLVSIXCGPUHP-KZFATGLACH" EXACT InChIKey [ChEBI:]
xref: MSDchem:SUI "MSDchem"
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:15366
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" EXACT [MSDchem:]
synonym: "C8H5N3O6S" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CSc1nnc(o1)-c1ccc(o1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITBNJCVIFHSKRL-XWKXFZRBCO" EXACT InChIKey [ChEBI:]
xref: MSDchem:LIT "MSDchem"
xref: Beilstein:4845930 "Beilstein Registry Number"
is_a: CHEBI:46810
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:24129
is_a: CHEBI:35716

[Term]
id: CHEBI:47622
name: acetate ester
alt_id: CHEBI:13244
alt_id: CHEBI:2406
alt_id: CHEBI:13799
alt_id: CHEBI:22189
synonym: "acetates" EXACT [ChEBI:]
synonym: "acetate esters" EXACT [ChEBI:]
synonym: "acetate" RELATED [ChEBI:]
synonym: "Acetic ester" EXACT [KEGG COMPOUND:]
synonym: "Acetyl ester" EXACT [KEGG COMPOUND:]
synonym: "acetyl ester" EXACT [UniProt:]
synonym: "acetyl esters" EXACT [ChEBI:]
synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01883 "KEGG COMPOUND"
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:186481
name: 2-\{(2E)-1-benzyl-3-[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triaz-2-en-1-yl\}ethyl acetate
alt_id: CHEBI:47692
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
alt_id: CHEBI:163331
def: "An acetate ester that has formula C8H8O2." []
synonym: "Phenol acetate" EXACT [ChemIDplus:]
synonym: "Acetylphenol" EXACT [KEGG COMPOUND:]
synonym: "Phenyl acetate" EXACT [KEGG COMPOUND:]
synonym: "Acetic acid,phenyl ester" EXACT [KEGG COMPOUND:]
synonym: "phenyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Oc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPBVNPXQWQGGJP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:122-79-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00548 "KEGG COMPOUND"
xref: KEGG COMPOUND:122-79-2 "CAS Registry Number"
xref: Beilstein:636458 "Beilstein Registry Number"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:15882

[Term]
id: CHEBI:6441
name: levacetylmethadol
alt_id: CHEBI:521070
def: "A tertiary amino compound that has formula C23H31NO2." []
synonym: "Levomethadyl" EXACT [ChemIDplus:]
synonym: "levacetylmethadolum" EXACT INN [DrugBank:]
synonym: "(1S,4S)-4-(dimethylamino)-1-ethyl-2,2-diphenylpentyl acetate" EXACT [IUPAC:]
synonym: "LAAM" EXACT [ChemIDplus:]
synonym: "(3S,6S)-6-(dimethylamino)-4,4-diphenylheptan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-alpha-Acetylmethadol" EXACT [ChemIDplus:]
synonym: "levacetylmethadol" RELATED INN [KEGG DRUG:]
synonym: "1-alpha-Acetylmethadol" EXACT [ChemIDplus:]
synonym: "Levacetylmethadol" EXACT [ChemIDplus:]
synonym: "Orlaam" EXACT BRAND_NAME [DrugBank:]
synonym: "levacetilmetadol" EXACT INN [DrugBank:]
synonym: "Levomethadyl acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1477-40-3 "CAS Registry Number"
xref: KEGG COMPOUND:1477-40-3 "CAS Registry Number"
xref: KEGG DRUG:D04716 "KEGG DRUG"
xref: KEGG COMPOUND:C08012 "KEGG COMPOUND"
xref: DrugBank:DB01227 "DrugBank"
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:50137
is_a: CHEBI:47622
is_a: CHEBI:50996

[Term]
id: CHEBI:470
name: 1'-acetoxyeugenol acetate
alt_id: CHEBI:278926
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: "4-(Acetyloxy)-alpha-ethenyl-3-methoxybenzenemethanol acetate" EXACT [ChemIDplus:]
synonym: "1'-Acetoxyeugenol acetate" EXACT [KEGG COMPOUND:]
synonym: "C14H16O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1OC(C)=O)[C@@H](OC(C)=O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKRBAUXTIWONOV-LBPRGKRZBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53890-24-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:4917
is_a: CHEBI:47622

[Term]
id: CHEBI:469
name: 1'-acetoxychavicol acetate
alt_id: CHEBI:279333
def: "An acetate ester that has formula C13H14O4." []
synonym: "(alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAMQIUWGGBSIKZ-ZDUSSCGKBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10426 "KEGG COMPOUND"
xref: KEGG COMPOUND:52946-22-2 "CAS Registry Number"
xref: ChemIDplus:52946-22-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:50158
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: "cVA" EXACT [ChEBI:]
synonym: "11-cis-vaccenyl acetate" EXACT [ChEBI:]
synonym: "(Z)-OCTADEC-11-ENYL ACETATE" EXACT [MSDchem:]
synonym: "C20H38O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCCOC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSZKEDWVAOAFQY-HJWRWDBZBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1912176 "Beilstein Registry Number"
xref: MSDchem:VA "MSDchem"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:50405

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMPKIAPYMZISRD-PQTWGXLHBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104390006 "LIPID MAPS instance"
xref: KEGG COMPOUND:337515-55-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11898 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APIZAZFFQBVSJA-WCCBULMPBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:214628-37-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11896 "KEGG COMPOUND"
is_a: CHEBI:50367
is_a: CHEBI:47622

[Term]
id: CHEBI:2415
name: acetylcaranine
alt_id: CHEBI:583686
def: "An acetate ester that has formula C18H19NO4." []
synonym: "Acetylcaranine" EXACT [KEGG COMPOUND:]
synonym: "1alpha-acetoxy-9,10-methylenedioxygalanth-3(12)-ene" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEWQEQSXDGJDGG-ZTFGCOKTBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08513 "KEGG COMPOUND"
xref: KEGG COMPOUND:14383-07-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3383
is_a: CHEBI:47622

[Term]
id: CHEBI:50569
name: isobutyl acetate
alt_id: CHEBI:167101
def: "An acetate ester that has formula C6H12O2." []
synonym: "Essigsaeureisobutylester" EXACT [ChEBI:]
synonym: "2-methylpropyl ethanoate" EXACT [NIST Chemistry WebBook:]
synonym: "Isobutylacetat" EXACT [ChEBI:]
synonym: "2-methyl-1-propyl acetate" EXACT [ChemIDplus:]
synonym: "acetic acid, 2-methylpropyl ester" EXACT [ChemIDplus:]
synonym: "beta-methylpropyl ethanoate" EXACT [NIST Chemistry WebBook:]
synonym: "isobutyl ethanoate" EXACT [NIST Chemistry WebBook:]
synonym: "acetate d'isobutyle" EXACT [ChemIDplus:]
synonym: "acetic acid, isobutyl ester" EXACT [ChemIDplus:]
synonym: "2-methylpropyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobutylazetat" EXACT [ChEBI:]
synonym: "i-butyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "isobutyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)COC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJRQTCIYDGXPES-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:110-19-0 "CAS Registry Number"
xref: Gmelin:101394 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:110-19-0 "CAS Registry Number"
xref: Beilstein:1741909 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:46645
is_a: CHEBI:47622

[Term]
id: CHEBI:31328
name: butyl acetate
alt_id: CHEBI:142570
def: "An acetate ester that has formula C6H12O2." []
synonym: "Butyl acetate" EXACT [KEGG COMPOUND:]
synonym: "n-butyl acetate" EXACT [ChemIDplus:]
synonym: "n-butyl ethanoate" EXACT [NIST Chemistry WebBook:]
synonym: "CH3COO(CH2)3CH3" EXACT [NIST Chemistry WebBook:]
synonym: "Essigsaeurebutylester" EXACT [ChEBI:]
synonym: "Butylacetat" EXACT [ChemIDplus:]
synonym: "butyl ester of acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Essigsaeure-n-butylester" EXACT [ChEBI:]
synonym: "butyl ethanoate" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid, butyl ester" EXACT [ChemIDplus:]
synonym: "butyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid n-butyl ester" EXACT [ChemIDplus:]
synonym: "Butylazetat" EXACT [ChEBI:]
synonym: "1-acetoxybutane" EXACT [NIST Chemistry WebBook:]
synonym: "acetate de butyle" EXACT [ChEBI:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKPFZGUDAPQIHT-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-86-4 "CAS Registry Number"
xref: ChemIDplus:1741921 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12304 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:123-86-4 "CAS Registry Number"
xref: KEGG COMPOUND:123-86-4 "CAS Registry Number"
xref: Gmelin:240398 "Gmelin Registry Number"
is_a: CHEBI:47622

[Term]
id: CHEBI:31725
name: isoamyl  acetate
alt_id: CHEBI:164398
def: "An acetate ester that has formula C7H14O2." []
synonym: "isopentyl acetate" EXACT [ChemIDplus:]
synonym: "acetic acid, 3-methylbutyl ester" EXACT [ChemIDplus:]
synonym: "acetate d'isopentyle" EXACT [ChEBI:]
synonym: "acetate de 3-methylbutyle" EXACT [ChEBI:]
synonym: "beta-methyl butyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid, isopentyl ester" EXACT [ChemIDplus:]
synonym: "Isoamylacetat" EXACT [ChEBI:]
synonym: "Isoamyl  acetate" EXACT [KEGG COMPOUND:]
synonym: "CH3C(O)O(CH2)2CH(CH3)2" EXACT [NIST Chemistry WebBook:]
synonym: "3-methyl-but-1-yl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "isopentyl ethanoate" EXACT [ChemIDplus:]
synonym: "3-methylbutyl ethanoate" EXACT [ChemIDplus:]
synonym: "Isoamylazetat" EXACT [ChEBI:]
synonym: "3-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyl-1-butanol acetate" EXACT [NIST Chemistry WebBook:]
synonym: "3-methyl-1-butyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "isoamyl ethanoate" EXACT [ChemIDplus:]
synonym: "acetate d'isoamyle" EXACT [ChEBI:]
synonym: "i-amyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "amylacetic ester" EXACT [ChemIDplus:]
synonym: "C7H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCOC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLFHJEHSLIIPHL-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:101452 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:123-92-2 "CAS Registry Number"
xref: ChemIDplus:123-92-2 "CAS Registry Number"
xref: KEGG COMPOUND:C12296 "KEGG COMPOUND"
xref: KEGG COMPOUND:123-92-2 "CAS Registry Number"
xref: ChemIDplus:1744750 "Beilstein Registry Number"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:15837

[Term]
id: CHEBI:31988
name: phenethyl acetate
def: "An acetate ester that has formula C10H12O2." []
synonym: "phenethyl alcohol, acetate" EXACT [ChemIDplus:]
synonym: "2-phenylethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzylcarbinyl acetate" EXACT [ChemIDplus:]
synonym: "beta-phenethyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenethyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid, 2-phenylethyl ester" EXACT [ChemIDplus:]
synonym: "2-Phenylethyl acetate" EXACT [KEGG COMPOUND:]
synonym: "Phenethyl acetate" EXACT [KEGG COMPOUND:]
synonym: "acetic acid, phenethyl ester" EXACT [ChemIDplus:]
synonym: "beta-phenylethyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid beta-phenylethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDHYEMXUFSJLGV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:638179 "Beilstein Registry Number"
xref: ChemIDplus:103-45-7 "CAS Registry Number"
xref: KEGG COMPOUND:C12303 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:103-45-7 "CAS Registry Number"
xref: KEGG COMPOUND:103-45-7 "CAS Registry Number"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:49000

[Term]
id: CHEBI:50585
name: 2-methylbutyl acetate
def: "An acetate ester that has formula C7H14O2." []
synonym: "2-methyl-1-butanol acetate" EXACT [NIST Chemistry WebBook:]
synonym: "2-methyl-1-butyl acetate" EXACT [ChemIDplus:]
synonym: "2-methylbutanol acetate" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylbutyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid 2-methylbutyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "C7H14O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)COC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHIUFYZDQBSEMF-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720551 "Beilstein Registry Number"
xref: ChemIDplus:624-41-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:624-41-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:48945
is_a: CHEBI:47622

[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" EXACT [ChemIDplus:]
synonym: "C24H31FO6" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(O)C(=O)COC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKUJBENLRBOFTD-QZIXMDIEBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:987-24-6 "CAS Registry Number"
xref: Beilstein:3228669 "Beilstein Registry Number"
xref: KEGG DRUG:D01402 "KEGG DRUG"
xref: DrugBank:DB00443 "DrugBank"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:3077
is_a: CHEBI:47880

[Term]
id: CHEBI:51015
name: fusicoccin
alt_id: CHEBI:42580
alt_id: CHEBI:24132
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 [MSDchem:]
synonym: "C36H56O12" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](COC)C1=C[C@@]3(C)[C@@H](O)CC([C@H](C)COC(C)=O)=C3[C@@H](O[C@H]4O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)[C@H](O)[C@@H]2C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXTYBXCEQOANSX-WYKQKOHHBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20108-30-9 "CAS Registry Number"
xref: MSDchem:FSC "MSDchem"
relationship: has_role CHEBI:27026
is_a: CHEBI:47622

[Term]
id: CHEBI:7856
name: oxybutynin
alt_id: CHEBI:329058
def: "A tertiary alcohol that has formula C22H31NO3." []
synonym: "Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester" EXACT [ChemIDplus:]
synonym: "4-(Diethylamino)-2-butynyl alpha-phenylcyclohexaneglycolic acid ester" EXACT [ChemIDplus:]
synonym: "Oxybutynin" EXACT [KEGG COMPOUND:]
synonym: "oxibutinina" EXACT INN [WHO MedNet:]
synonym: "4-Diethylamino-2-butinyl alpha-cyclohexylmandelat" EXACT [ChemIDplus:]
synonym: "oxybutynine" EXACT INN [WHO MedNet:]
synonym: "4-Diethylamino-2-butynyl alpha-phenylcyclohexaneglycolate" EXACT [ChemIDplus:]
synonym: "oxybutynin" RELATED INN [WHO MedNet:]
synonym: "oxybutyninum" EXACT INN [WHO MedNet:]
synonym: "Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester" EXACT [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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIQVNETUBQGFHX-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Patent:GB940540 "Patent"
xref: KEGG DRUG:D00465 "KEGG DRUG"
xref: Beilstein:2707356 "Beilstein Registry Number"
xref: DrugBank:DB01062 "DrugBank"
xref: ChemIDplus:5633-20-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07360 "KEGG COMPOUND"
is_a: CHEBI:32876
is_a: CHEBI:47622
relationship: has_role CHEBI:48876
is_a: CHEBI:26878

[Term]
id: CHEBI:51329
name: esoxybutynin
alt_id: CHEBI:408571
def: "An oxybutynin that has formula C22H31NO3." []
synonym: "esoxibutinina" EXACT INN [WHO MedNet:]
synonym: "esoxybutynin" RELATED INN [WHO MedNet:]
synonym: "esoxybutyninum" EXACT INN [WHO MedNet:]
synonym: "4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "esoxybutynine" EXACT INN [WHO MedNet:]
synonym: "C22H31NO3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CC#CCOC(=O)[C@@](O)(C1CCCCC1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIQVNETUBQGFHX-QFIPXVFZBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119618-22-3 "CAS Registry Number"
xref: DrugBank:DB01062 "DrugBank"
is_a: CHEBI:7856

[Term]
id: CHEBI:51626
name: 5-chloromethylfluorescein
def: "An acetate ester that has formula C25H17ClO7." []
synonym: "CMFDA" EXACT [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" EXACT [ChemIDplus:]
synonym: "C25H17ClO7" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)Oc1ccc2c(Oc3cc(OC(C)=O)ccc3C24OC(=O)c5cc(CCl)ccc45)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPJDHSYCSQAODE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:136832-63-8 "CAS Registry Number"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:31624
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51888
name: cyanoacetate ester
def: "An ester of cyanoacetic acid." []
synonym: "cyanoacetate esters" EXACT [ChEBI:]
synonym: "cyanoacetate" EXACT [ChEBI:]
synonym: "cyanoacetates" EXACT [ChEBI:]
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:51889

[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" EXACT [ChEBI:]
synonym: "alpha-cyanoacetates" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "2-cyanoacetoacetic acid ethyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9NO3/c1-3-11-7(10)6(4-8)5(2)9/h6H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWOKVFOTWMZMHL-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:634-55-9 "CAS Registry Number"
xref: Beilstein:1770897 "Beilstein Registry Number"
xref: ChemIDplus:634-55-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "ethyl 2-cyanopropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-cyanopropanoic acid ethyl ester" EXACT [ChEBI:]
synonym: "C6H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C(C)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIHRVXYXORIINI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1572-99-2 "CAS Registry Number"
xref: Beilstein:385891 "Beilstein Registry Number"
xref: ChemIDplus:1572-99-2 "CAS Registry Number"
is_a: CHEBI:51890

[Term]
id: CHEBI:51926
name: ethyl phenylcyanoacetate
synonym: "CCOC(=O)C(C#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXIRJEDGTAKGKU-UHFFFAOYAS" EXACT 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" EXACT [ChEBI:]
synonym: "alkyl cyanoacetate esters" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Methyl cyanoethanoate" EXACT [ChemIDplus:]
synonym: "Cyanoacetic acid methyl ester" EXACT [ChemIDplus:]
synonym: "2-cyanoacetic acid, methyl ester" EXACT [ChemIDplus:]
synonym: "C4H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "COC(=O)CC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANGDWNBGPBMQHW-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:105-34-0 "CAS Registry Number"
xref: ChemIDplus:105-34-0 "CAS Registry Number"
xref: Beilstein:773945 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "4-Hydroxyphenyl acetate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylacetate" RELATED [ChemIDplus:]
synonym: "hydroquinone monoacetate" EXACT [ChEBI:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Oc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBMCQTHGYMTCOF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1940871 "Beilstein Registry Number"
xref: ChemIDplus:3233-32-7 "CAS Registry Number"
xref: KEGG COMPOUND:3233-32-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13636 "KEGG COMPOUND"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:17594

[Term]
id: CHEBI:52051
name: benzyl acetate
def: "An acetate ester that has formula C9H10O2." []
synonym: "Benzyl ethanoate" EXACT [ChemIDplus:]
synonym: "phenylmethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetic acid, phenylmethyl ester" EXACT [ChemIDplus:]
synonym: "Acetic acid, benzyl ester" EXACT [ChemIDplus:]
synonym: "Phenylmethyl ethanoate" EXACT [ChemIDplus:]
synonym: "C9H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUKGYYKBILRGFE-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C15513 "KEGG COMPOUND"
xref: SUBMITTER:140-11-4 "CAS Registry Number"
xref: Beilstein:1908121 "Beilstein Registry Number"
xref: ChemIDplus:140-11-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:140-11-4 "CAS Registry Number"
is_a: CHEBI:47622

[Term]
id: CHEBI:32095
name: retinyl acetate
alt_id: CHEBI:545916
def: "An acetate ester that has formula C22H32O2." []
synonym: "Vitamin A alcohol acetate" EXACT [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" EXACT [ChemIDplus:]
synonym: "O(15)-acetylretinol" EXACT [ChEBI:]
synonym: "Retinol acetate" EXACT [KEGG DRUG:]
synonym: "all-trans-Retinol acetate" EXACT [ChemIDplus:]
synonym: "all-trans-Vitamin A acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGNJRVVDBSJHIZ-QHLGVNSIBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01090012 "LIPID MAPS instance"
xref: ChemIDplus:127-47-9 "CAS Registry Number"
xref: KEGG DRUG:D01621 "KEGG DRUG"
xref: Beilstein:1915439 "Beilstein Registry Number"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:17336

[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" EXACT [ChEBI:]
synonym: "Strophanthidin 3-acetate" EXACT [ChemIDplus:]
synonym: "Acetyl-k-strophanthidine" EXACT [ChEBI:]
synonym: "Strophanthidin acetate" EXACT [ChemIDplus:]
synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide 3-acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLZAERUVCODZQO-VWCUIIQSBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:99776 "Beilstein Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: ChemIDplus:60-38-8 "CAS Registry Number"
is_a: CHEBI:47622
relationship: has_functional_parent CHEBI:38178
relationship: has_role CHEBI:38070

[Term]
id: CHEBI:27750
name: ethyl acetate
alt_id: CHEBI:42244
alt_id: CHEBI:23989
alt_id: CHEBI:2389
alt_id: CHEBI:113351
def: "The ethyl ester of acetic acid." []
synonym: "Essigsaeureethylester" EXACT [ChEBI:]
synonym: "Ethylazetat" EXACT [ChEBI:]
synonym: "1-acetoxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "acetic ester" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid, ethyl ester" EXACT [ChemIDplus:]
synonym: "ethyl ethanoate" EXACT [NIST Chemistry WebBook:]
synonym: "vinegar naphtha" EXACT [UM-BBD:]
synonym: "Ethylacetat" EXACT [ChEBI:]
synonym: "acetoxyethane" EXACT [ChemIDplus:]
synonym: "ethyl acetic ester" EXACT [NIST Chemistry WebBook:]
synonym: "Essigester" EXACT [NIST Chemistry WebBook:]
synonym: "acetic acid ethyl ester" EXACT [ChemIDplus:]
synonym: "CH3-CO-O-CH3" EXACT [IUPAC:]
synonym: "ETHYL ACETATE" EXACT [MSDchem:]
synonym: "ethyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl acetate" EXACT [KEGG COMPOUND:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEKOWRVHYACXOJ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Gmelin:26306 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:141-78-6 "CAS Registry Number"
xref: Beilstein:506104 "Beilstein Registry Number"
xref: MSDchem:EEE "MSDchem"
xref: ChemIDplus:141-78-6 "CAS Registry Number"
xref: UM-BBD:c0036 "UM-BBD compID"
xref: KEGG COMPOUND:C00849 "KEGG COMPOUND"
xref: KEGG COMPOUND:141-78-6 "CAS Registry Number"
is_a: CHEBI:47622
relationship: has_role CHEBI:48358

[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: "17-O-acetylajmaline" EXACT [UniProt:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRISWFJLVRCABV-SXUJVROUBW" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:28462
is_a: CHEBI:47622
relationship: is_conjugate_base_of CHEBI:58679

[Term]
id: CHEBI:17384
name: 17-O-acetylnorajmaline
alt_id: CHEBI:11335
alt_id: CHEBI:29465
alt_id: CHEBI:780
def: "An acetate ester that has formula C21H26N2O3." []
synonym: "21alpha-hydroxy-22-norajmalan-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-O-acetylnorajmaline" EXACT [UniProt:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAOXSMUPPRUEKF-WMCMMXSFBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11809 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:7621
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLDVMRAEPFQOSD-PCTANZRLBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11807 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28462
is_a: CHEBI:47622

[Term]
id: CHEBI:16408
name: vomilenine
alt_id: CHEBI:15317
alt_id: CHEBI:27312
alt_id: CHEBI:10021
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BERYBAUEDCRDKM-FKFYEQBHBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6880-50-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01761 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16791

[Term]
id: CHEBI:17372
name: 1,2-dihydrovomilenine
alt_id: CHEBI:503
alt_id: CHEBI:11155
synonym: "21alpha-hydroxy-22-norajmal-19-en-17alpha-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-beta-(R)-1,2-Dihydrovomilenine" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydrovomilenine" EXACT [KEGG COMPOUND:]
synonym: "1,2-dihydrovomilenine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRMGJVPVCAJMDJ-CVJFWUSSBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11808 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16408

[Term]
id: CHEBI:17400
name: raucaffricine
alt_id: CHEBI:15016
alt_id: CHEBI:8780
alt_id: CHEBI:26522
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSJPGOJPRNTSHP-RACSMSOZBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:31282-07-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02074 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16408
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" EXACT [ChemIDplus:]
synonym: "C13H22N4O3S" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKNFWVNSBIXGLL-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112143-82-5 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_parent_hydride CHEBI:35550
relationship: has_role CHEBI:38577
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" EXACT [NIST Chemistry WebBook:]
synonym: "acetoxyethene" EXACT [ChemIDplus:]
synonym: "acetic acid ethenyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Vinylazetat" EXACT [ChEBI:]
synonym: "1-acetoxyethylene" EXACT [ChemIDplus:]
synonym: "vinyl ethanoate" EXACT [ChemIDplus:]
synonym: "Essigsaeurevinylester" EXACT [ChEBI:]
synonym: "vinyl acetate" EXACT [ChemIDplus:]
synonym: "ethenyl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid vinyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Vinylacetat" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTXRWKRVRITETP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-05-4 "CAS Registry Number"
xref: Beilstein:1209327 "Beilstein Registry Number"
xref: Beilstein:4290704 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-05-4 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "C2H2O" RELATED FORMULA [ChEBI:]
xref: MSDchem:MCB "MSDchem"
relationship: is_substituent_group_from CHEBI:15366
is_a: CHEBI:24433

[Term]
id: CHEBI:48076
name: acetyloxy group
synonym: "CH3-CO-O-" EXACT [IUPAC:]
synonym: "AcO-" EXACT [ChEBI:]
synonym: "acetoxy" EXACT [IUPAC:]
synonym: "acetyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15366
is_a: CHEBI:24433

[Term]
id: CHEBI:46371
name: uracil-6-ylacetic acid
relationship: has_functional_parent CHEBI:17568
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:41383
name: [(2S,4S)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:55370

[Term]
id: CHEBI:41608
name: \{(2R)-2-[(1S)-1-aminoethyl]-2-hydroxy-4-methylidene-5-oxoimidazolidin-1-yl\}acetic acid
relationship: has_functional_parent CHEBI:15366
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
relationship: has_functional_parent CHEBI:15366
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
relationship: has_functional_parent CHEBI:15366
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
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:23981
is_a: CHEBI:55370

[Term]
id: CHEBI:509147
name: \{[5-(3-\{[1-(benzylsulfonyl)piperidin-4-yl]amino\}phenyl)-4-bromo-2-(2H-tetrazol-5-yl)thiophen-3-yl]oxy\}acetic acid
alt_id: CHEBI:47182
is_a: CHEBI:48588
is_a: CHEBI:35358
is_a: CHEBI:37141
is_a: CHEBI:35689
is_a: CHEBI:26961
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:468319
name: (2S)-(\{(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}amino)(4-fluorophenyl)acetic acid
alt_id: CHEBI:46520
is_a: CHEBI:38418
is_a: CHEBI:24129
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:107502
name: (4-oxo-3-\{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl\}-3,4-dihydrophthalazin-1-yl)acetic acid
alt_id: CHEBI:46609
is_a: CHEBI:38768
is_a: CHEBI:37947
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:15366

[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" EXACT [IUPAC:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLFVBJFMPXGRIB-ICLDPWEWCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2231425 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_tautomer_of CHEBI:27856
is_a: CHEBI:48378

[Term]
id: CHEBI:49029
name: N-hydroxyacetimidic acid
synonym: "N-hydroxyethanimidic acid" EXACT [IUPAC:]
synonym: "N-hydroxyacetimidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRUDCFGSUDOHDG-JLSKMEETCN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:49028
relationship: is_tautomer_of CHEBI:27777

[Term]
id: CHEBI:48055
name: N-hydroxyacetimidoyl group
synonym: "acetohydroximoyl" EXACT [IUPAC:]
synonym: "CH3C(=N-OH)-" EXACT [IUPAC:]
synonym: "N-hydroxyethanimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4NO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:49029
is_a: CHEBI:24433

[Term]
id: CHEBI:952
name: (2,6-dihydroxyphenyl)acetic acid
synonym: "(2,6-dihydroxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1c(O)cccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CROCAQYJJNCZQH-WXRBYKJCCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06207 "KEGG COMPOUND"
xref: Beilstein:6891610 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:28440

[Term]
id: CHEBI:4876
name: ethacrynic acid
alt_id: CHEBI:102654
def: "An aromatic ether that has formula C13H12Cl2O4." []
synonym: "acidum etacrynicum" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Crinuryl" EXACT BRAND_NAME [DrugBank:]
synonym: "Edecrina" EXACT BRAND_NAME [DrugBank:]
synonym: "Endecril" EXACT BRAND_NAME [DrugBank:]
synonym: "Methylenebutyrylphenoxyacetic acid" EXACT [DrugBank:]
synonym: "Hidromedin" EXACT BRAND_NAME [DrugBank:]
synonym: "(2,3-Dichloro-4-(2-methylene-1-oxobutyl)phenoxy)acetic acid" EXACT [ChemIDplus:]
synonym: "Edecril" EXACT BRAND_NAME [DrugBank:]
synonym: "etacrynic acid" EXACT INN [KEGG DRUG:]
synonym: "Uregit" EXACT BRAND_NAME [DrugBank:]
synonym: "acide etacrynique" EXACT INN [ChemIDplus:]
synonym: "acido etacrinico" EXACT INN [ChemIDplus:]
synonym: "Reomax" EXACT BRAND_NAME [DrugBank:]
synonym: "[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Otacril" EXACT BRAND_NAME [DrugBank:]
synonym: "Taladren" EXACT BRAND_NAME [DrugBank:]
synonym: "Etacrinic acid" EXACT [DrugBank:]
synonym: "Ethacrynate" EXACT [DrugBank:]
synonym: "Hydromedin" EXACT BRAND_NAME [DrugBank:]
synonym: "Mingit" EXACT BRAND_NAME [DrugBank:]
synonym: "C13H12Cl2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVOLMBLBETYQHX-WYUMXYHSCB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00903 "DrugBank"
xref: KEGG DRUG:58-54-8 "CAS Registry Number"
xref: ChemIDplus:58-54-8 "CAS Registry Number"
xref: KEGG DRUG:D00313 "KEGG DRUG"
xref: Beilstein:1915060 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15366
is_a: CHEBI:35618
is_a: CHEBI:36683
relationship: has_role CHEBI:50184
relationship: has_role CHEBI:35498

[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" EXACT [ChEBI:]
synonym: "thiophene-2-acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-(thiophen-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thiopheneacetic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Thienylacetic acid" EXACT [KEGG COMPOUND:]
synonym: "THIOPHENEACETIC ACID" EXACT [MSDchem:]
synonym: "C6H6O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMJRBWINMFUUDS-QDQILVOLCJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12569987 "PubMed citation"
xref: CiteXplore:2083978 "PubMed citation"
xref: KEGG COMPOUND:C02595 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:1918-77-0 "CAS Registry Number"
xref: Gmelin:101935 "Gmelin Registry Number"
xref: KEGG COMPOUND:1918-77-0 "CAS Registry Number"
xref: Beilstein:114551 "Beilstein Registry Number"
xref: ChemIDplus:1918-77-0 "CAS Registry Number"
xref: MSDchem:SPA "MSDchem"
is_a: CHEBI:26961
relationship: has_functional_parent CHEBI:15366
relationship: is_conjugate_acid_of CHEBI:32403

[Term]
id: CHEBI:51889
name: cyanoacetic acid
synonym: "OC(=O)CC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLIREBYILWEBDM-JSWHHWTPCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:15366

[Term]
id: CHEBI:30768
name: propionic acid
alt_id: CHEBI:26304
alt_id: CHEBI:113451
alt_id: CHEBI:45227
alt_id: CHEBI:8476
def: "A monocarboxylic acid that has formula C3H6O2." []
synonym: "propoic acid" EXACT [ChEBI:]
synonym: "propionic acid" EXACT [IUPAC:]
synonym: "CH3-CH2-COOH" EXACT [IUPAC:]
synonym: "acide propanoique" EXACT [ChEBI:]
synonym: "propioic acid" EXACT [LIPID MAPS:]
synonym: "Propionsaeure" EXACT [ChEBI:]
synonym: "acide propionique" EXACT [NIST Chemistry WebBook:]
synonym: "propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PROPANOIC ACID" EXACT [MSDchem:]
synonym: "Propanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Propionic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBDQKXXYIPTUBI-JLSKMEETCG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:79-09-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA01010003 "LIPID MAPS instance"
xref: ChemIDplus:79-09-4 "CAS Registry Number"
xref: Gmelin:1821 "Gmelin Registry Number"
xref: Beilstein:506071 "Beilstein Registry Number"
xref: MSDchem:PPI "MSDchem"
xref: KEGG COMPOUND:C00163 "KEGG COMPOUND"
xref: KEGG COMPOUND:79-09-4 "CAS Registry Number"
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:17272

[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" EXACT [NIST Chemistry WebBook:]
synonym: "2-ketopropionic acid" EXACT [ChemIDplus:]
synonym: "2-Oxopropansaeure" EXACT [ChemIDplus:]
synonym: "BTS" EXACT [ChemIDplus:]
synonym: "alpha-ketopropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Oxopropionsaeure" EXACT [ChemIDplus:]
synonym: "acide pyruvique" EXACT [ChEBI:]
synonym: "alpha-Oxopropionsaeure" EXACT [ChemIDplus:]
synonym: "acetylformic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxopropanoic acid" RELATED [ChEBI:]
synonym: "2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Brenztraubensaeure" EXACT [ChEBI:]
synonym: "pyruvic acid" EXACT [ChEBI:]
synonym: "Pyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Oxopropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Pyroracemic acid" EXACT [KEGG COMPOUND:]
synonym: "PYRUVIC ACID" EXACT [MSDchem:]
synonym: "C3H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCTONWCANYUPML-JSWHHWTPCQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01060077 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:127-17-3 "CAS Registry Number"
xref: Beilstein:506211 "Beilstein Registry Number"
xref: ChemIDplus:127-17-3 "CAS Registry Number"
xref: Gmelin:101087 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00022 "KEGG COMPOUND"
xref: MSDchem:PYR "MSDchem"
relationship: is_conjugate_acid_of CHEBI:15361
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:35910

[Term]
id: CHEBI:19610
name: 2-hydroxy-4-hydroxymethylbenzylidenepyruvic acid
relationship: has_functional_parent CHEBI:32816

[Term]
id: CHEBI:18007
name: 3-[hydroxy(oxido)phosphoranyl]pyruvic acid
alt_id: CHEBI:11735
alt_id: CHEBI:19939
alt_id: CHEBI:19940
alt_id: CHEBI:1436
synonym: "3-[hydroxy(oxido)phosphoranyl]-2-oxopropanoic acid" EXACT [IUPAC:]
synonym: "3-[hydroxy(oxido)-lambda(5)-phosphanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[hydroxy(oxido)phosphino]-2-oxopropanoic acid" EXACT [ChEBI:]
synonym: "(2-carboxy-2-oxoethyl)hydroxyphosphine oxide" EXACT [ChemIDplus:]
synonym: "OHPPA" EXACT [ChemIDplus:]
synonym: "(hydroxyphosphinyl)pyruvic acid" EXACT [ChemIDplus:]
synonym: "3-(Hydrohydroxyphosphoryl)pyruvate" EXACT [KEGG COMPOUND:]
synonym: "(Hydroxyphosphinyl)pyruvate" EXACT [KEGG COMPOUND:]
synonym: "C3H5O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]P(O)(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/f/h5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHAFWRWGHGSZDL-AOTPWWKUCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4965716 "Beilstein Registry Number"
xref: ChemIDplus:144705-32-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06368 "KEGG COMPOUND"
xref: KEGG COMPOUND:144705-32-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:32816
relationship: has_functional_parent CHEBI:29031


[Term]
id: CHEBI:30841
name: 3-hydroxypyruvic acid
alt_id: CHEBI:20083
alt_id: CHEBI:5813
alt_id: CHEBI:39999
synonym: "3-hydroxy-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxypyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "Hydroxypyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "3-HYDROXYPYRUVIC ACID" EXACT [MSDchem:]
synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHDDCCUIIUWNGJ-BRMMOCHJCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1113-60-6 "CAS Registry Number"
xref: Beilstein:1721079 "Beilstein Registry Number"
xref: KEGG COMPOUND:1113-60-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00168 "KEGG COMPOUND"
xref: MSDchem:3PY "MSDchem"
relationship: has_functional_parent CHEBI:32816
relationship: is_conjugate_acid_of CHEBI:17180

[Term]
id: CHEBI:30933
name: 3-phosphonooxypyruvic acid
alt_id: CHEBI:1661
alt_id: CHEBI:20192
def: "A carboxyalkyl phosphate that has formula C3H5O7P." []
synonym: "phosphohydroxypyruvic acid" EXACT [ChemIDplus:]
synonym: "2-oxo-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Phosphohydroxypyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Phosphonooxypyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFLUCDOSQPJJBE-JYGMYEITCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3913-50-6 "CAS Registry Number"
xref: Beilstein:4246841 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03232 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
is_a: CHEBI:36952

[Term]
id: CHEBI:30935
name: 3-phosphonopyruvic acid
alt_id: CHEBI:20194
alt_id: CHEBI:45128
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: "3-phosphonopyruvic acid" EXACT [ChEBI:]
synonym: "PHOSPHONOPYRUVATE" EXACT [MSDchem:]
synonym: "3-Phosphonopyruvate" EXACT [KEGG COMPOUND:]
synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHDDAVCOAOFSLD-JYGMYEITCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3539337 "Beilstein Registry Number"
xref: MSDchem:PPR "MSDchem"
xref: KEGG COMPOUND:C02798 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
relationship: has_functional_parent CHEBI:44976
relationship: is_conjugate_acid_of CHEBI:17271
is_a: CHEBI:35910

[Term]
id: CHEBI:16208
name: 3-mercaptopyruvic acid
alt_id: CHEBI:14583
alt_id: CHEBI:6767
alt_id: CHEBI:11847
alt_id: CHEBI:20103
alt_id: CHEBI:20104
synonym: "3-mercapto-2-oxopropanoic acid" EXACT [ChemIDplus:]
synonym: "2-oxo-3-sulfanylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Mercaptopyruvate" EXACT [KEGG COMPOUND:]
synonym: "Mercaptopyruvate" EXACT [KEGG COMPOUND:]
synonym: "C3H4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJOLFAIGOXZBCI-JSWHHWTPCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1747058 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00957 "KEGG COMPOUND"
xref: ChemIDplus:2464-23-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:32816

[Term]
id: CHEBI:19891
name: 3,4-dihydroxyphenylpyruvic acid
synonym: "3-(3,4-dihydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DHPPA" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxy-alpha-oxobenzenepropanoic acid" EXACT [ChemIDplus:]
synonym: "C9H8O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)Cc1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQQFFJFGLSKYIR-NDKGDYFDCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4228-66-4 "CAS Registry Number"
xref: Beilstein:2695044 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:32816
relationship: is_conjugate_acid_of CHEBI:29055

[Term]
id: CHEBI:15999
name: (4-hydroxyphenyl)pyruvic acid
alt_id: CHEBI:42422
alt_id: CHEBI:20426
alt_id: CHEBI:1431
synonym: "3-(4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyphenylpyruvic acid" EXACT [ChEBI:]
synonym: "3-(4-hydroxyphenyl)pyruvic acid" EXACT [ChEBI:]
synonym: "p-Hydroxyphenylpyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKADPXVIOXHVKN-XWKXFZRBCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01179 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
relationship: is_conjugate_acid_of CHEBI:36242

[Term]
id: CHEBI:28128
name: 3,5-dibromo-4-hydroxyphenylpyruvic acid
alt_id: CHEBI:19899
alt_id: CHEBI:1397
synonym: "3-(3,5-dibromo-4-hydroxyphenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Dibromo-4-hydroxyphenylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cc(Br)c(O)c(Br)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJXFZTOQSMPMRY-YHMJCDSICC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2654920 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04285 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
relationship: has_functional_parent CHEBI:19391

[Term]
id: CHEBI:28025
name: 3,5-dichloro-4-hydroxyphenylpyruvic acid
alt_id: CHEBI:1399
alt_id: CHEBI:19902
relationship: has_functional_parent CHEBI:32816
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
synonym: "3-(4-hydroxy-3,5-diiodophenyl)-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-Diiodo-4-hydroxyphenylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)pyruvate" EXACT [KEGG COMPOUND:]
synonym: "beta-(3,5-diiodo-4-hydroxyphenyl)pyruvate" EXACT [ChEBI:]
synonym: "C9H6I2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cc(I)c(O)c(I)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZPLBTUUWSVGCY-YHMJCDSICT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01244 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7IO4/c10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-3,11H,4H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAHFUWPMGXLON-NDKGDYFDCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2111675 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03987 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
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
relationship: has_functional_parent CHEBI:32816

[Term]
id: CHEBI:18184
name: 3,5,3'-triiodothyropyruvic acid
alt_id: CHEBI:11703
alt_id: CHEBI:19895
alt_id: CHEBI:1392
alt_id: CHEBI:1393
def: "An organoiodine compound that has formula C15H9I3O5." []
synonym: "3,5,3'-Triiodophenylpyruvate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "3,5,3'-Triiodothyropyruvate" EXACT [KEGG COMPOUND:]
synonym: "C15H9I3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZLGNJCPGBOQIB-PKSOQXRJCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11138 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03832 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
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
synonym: "alpha-oxo-benzenepropanoic acid" EXACT [ChemIDplus:]
synonym: "beta-phenylpyruvic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenyl-2-oxopropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Phenylbrenztraubensaeure" EXACT [ChEBI:]
synonym: "3-PHENYLPYRUVIC ACID" EXACT [MSDchem:]
synonym: "Phenylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "alpha-Ketohydrocinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "Phenylpyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "keto-Phenylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "3-Phenyl-2-oxopropanoate" EXACT [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTNMPGBKDVTSJY-WXRBYKJCCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:156-06-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:156-06-9 "CAS Registry Number"
xref: Gmelin:972243 "Gmelin Registry Number"
xref: Beilstein:2207312 "Beilstein Registry Number"
xref: MSDchem:PPY "MSDchem"
xref: KEGG COMPOUND:C00166 "KEGG COMPOUND"
xref: KEGG COMPOUND:156-06-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:32816
relationship: is_conjugate_acid_of CHEBI:18005

[Term]
id: CHEBI:8934
name: (4-bromophenylsulfanyl)pyruvic acid
synonym: "3-[(4-bromophenyl)sulfanyl]-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-(4-bromophenyl)mercaptopyruvic acid" EXACT [ChEBI:]
synonym: "C9H7BrO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CSc1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJDFZNIKGFGPCR-XWKXFZRBCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3286397 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04264 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
relationship: is_conjugate_acid_of CHEBI:17468
relationship: has_functional_parent CHEBI:3179

[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" EXACT [KEGG COMPOUND:]
synonym: "3-(Imidazol-5-yl)pyruvate" EXACT [KEGG COMPOUND:]
synonym: "Imidazole pyruvate" EXACT [KEGG COMPOUND:]
synonym: "Imidazole pyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)Cc1cnc[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEJNWEREQWMOHB-PSPNOWEWCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03277 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32816
is_a: CHEBI:38307


[Term]
id: CHEBI:27501
name: 3-(imidazol-1-yl)pyruvic acid
alt_id: CHEBI:20085
alt_id: CHEBI:1557
is_a: CHEBI:38307
relationship: has_functional_parent CHEBI:32816

[Term]
id: CHEBI:1447
name: 3-acylpyruvic acid
synonym: "3-acylpyruvate" RELATED [UniProt:]
synonym: "C4H3O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=O)CC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:52871
relationship: has_functional_parent CHEBI:32816
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H6IO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAHFUWPMGXLON-SSJWSCTDCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03987 "KEGG COMPOUND"
is_a: CHEBI:37142
relationship: has_functional_parent CHEBI:32816
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" EXACT [ChemIDplus:]
synonym: "Fluoropyruvic acid" EXACT [ChemIDplus:]
synonym: "3-fluoro-2-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Fluoro-2-oxopropanoic acid" EXACT [ChemIDplus:]
synonym: "C3H3FO3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(=O)CF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXABZTLXNODUTD-BRMMOCHJCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1746780 "Beilstein Registry Number"
xref: ChemIDplus:433-48-7 "CAS Registry Number"
is_a: CHEBI:35910
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:32816
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/f/h7,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEJNWEREQWMOHB-BVBTXPNWCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6531 "Beilstein Registry Number"
is_a: CHEBI:35910
is_a: CHEBI:24780
relationship: has_functional_parent CHEBI:32816

[Term]
id: CHEBI:33404
name: 3-hydroxypropionic acid
alt_id: CHEBI:1553
alt_id: CHEBI:40000
alt_id: CHEBI:20071
synonym: "3-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxypropionic acid" EXACT [ChemIDplus:]
synonym: "Hydracrylic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxypropionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxypropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "3-HYDROXY-PROPANOIC ACID" EXACT [MSDchem:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALRHLSYJTWAHJZ-JSWHHWTPCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:26307 "Gmelin Registry Number"
xref: ChemIDplus:503-66-2 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050003 "LIPID MAPS instance"
xref: Beilstein:773806 "Beilstein Registry Number"
xref: KEGG COMPOUND:503-66-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01013 "KEGG COMPOUND"
xref: MSDchem:3OH "MSDchem"
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:16510

[Term]
id: CHEBI:27762
name: 3-hydroxypropanoyl-CoA
alt_id: CHEBI:1554
alt_id: CHEBI:20080
def: "A 3-hydroxyacyl-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" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxypropionyl coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxypropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxypropionyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26-27,38-39,41,43H,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BERBFZCUSMQABM-SOUWGQIADK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05668 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15539
relationship: has_functional_parent CHEBI:33404
relationship: is_conjugate_acid_of CHEBI:58528
is_a: CHEBI:20060

[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" EXACT INN [ChemIDplus:]
synonym: "beta-Propiolakton" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxypropionic acid beta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "beta-lactone hydracrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta-propanoic acid lactone" EXACT [NIST Chemistry WebBook:]
synonym: "hydracrylic acid beta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxetanone" EXACT [ChemIDplus:]
synonym: "3-propanolide" EXACT [ChemIDplus:]
synonym: "1,3-propiolactone" EXACT [ChemIDplus:]
synonym: "propanolide" EXACT [ChemIDplus:]
synonym: "propiolactone" EXACT INN [ChemIDplus:]
synonym: "beta-propionolactone" EXACT [NIST Chemistry WebBook:]
synonym: "propiolactonum" EXACT INN [ChemIDplus:]
synonym: "C3H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O2/c4-3-1-2-5-3/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEZXCJBBBCKRPI-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1360 "Beilstein Registry Number"
xref: Gmelin:141556 "Gmelin Registry Number"
xref: ChemIDplus:57-57-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:57-57-8 "CAS Registry Number"
is_a: CHEBI:49074
relationship: has_parent_hydride CHEBI:30965
relationship: has_functional_parent CHEBI:33404

[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" EXACT [ChEBI:]
synonym: "alpha-hydroxypropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-hydroxypropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Hydroxypropionic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxypropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Lactic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-JSWHHWTPCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209341 "Beilstein Registry Number"
xref: ChemIDplus:50-21-5 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050002 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:50-21-5 "CAS Registry Number"
xref: KEGG COMPOUND:50-21-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01432 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
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
synonym: "2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxy-1H-imidazolepropanoic acid" EXACT [ChemIDplus:]
synonym: "Imidazole lactate" RELATED [KEGG COMPOUND:]
synonym: "Imidazole lactic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-3-[4-imidazolyl]-propanoate" EXACT [KEGG COMPOUND:]
synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1cnc[nH]1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACZFBYCNAVEFLC-PSPNOWEWCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30581-88-5 "CAS Registry Number"
xref: Beilstein:7795 "Beilstein Registry Number"
xref: Gmelin:464711 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05568 "KEGG COMPOUND"
xref: KEGG COMPOUND:C05132 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28358
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-(imidazol-5-yl)lactate" EXACT [ChEBI:]
synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](Cc1cnc[nH]1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACZFBYCNAVEFLC-QLMCEAFFDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6503796 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03817 "KEGG COMPOUND"
is_a: CHEBI:27487


[Term]
id: CHEBI:17807
name: 3-(3,4-dihydroxyphenyl)lactic acid
alt_id: CHEBI:1423
alt_id: CHEBI:11720
alt_id: CHEBI:19925
synonym: "3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(3,4-Dihydroxyphenyl)lactate" EXACT [KEGG COMPOUND:]
synonym: "C9H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1ccc(O)c(O)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAFLSMZLRSPALU-NDKGDYFDCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01207 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28358


[Term]
id: CHEBI:16122
name: 3-(4-hydroxy-3,5-diiodophenyl)lactic acid
alt_id: CHEBI:19927
alt_id: CHEBI:11722
alt_id: CHEBI:1426
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" EXACT [UniProt:]
synonym: "3-(3,5-Diiodo-4-hydroxyphenyl)lactate" EXACT [KEGG COMPOUND:]
synonym: "C9H8I2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1cc(I)c(O)c(I)c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPJHINFPRQWKIH-YHMJCDSICH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04367 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28358
is_a: CHEBI:37142


[Term]
id: CHEBI:17385
name: 3-(4-hydroxyphenyl)lactic acid
alt_id: CHEBI:1430
synonym: "beta-(4-Hydroxyphenyl)lactic acid" EXACT [ChemIDplus:]
synonym: "beta-(p-Hydroxyphenyl)lactic acid" EXACT [ChemIDplus:]
synonym: "2-Hydroxy-3-(p-hydroxyphenyl)propionic acid" EXACT [ChemIDplus:]
synonym: "2-hydroxy-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenyllactic acid" EXACT [ChemIDplus:]
synonym: "p-Hydroxyphenyl lactic acid" EXACT [ChemIDplus:]
synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(Cc1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-XWKXFZRBCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:306-23-0 "CAS Registry Number"
xref: Beilstein:2693719 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03672 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28358
relationship: is_conjugate_acid_of CHEBI:36659

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVGVDSSUAVXRDY-SQFIXDETDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6115695 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03964 "KEGG COMPOUND"
is_a: CHEBI:17385
relationship: is_conjugate_acid_of CHEBI:10980

[Term]
id: CHEBI:25998
name: 3-phenyllactic acid
synonym: "2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-WXRBYKJCCI" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:28358
relationship: is_conjugate_acid_of CHEBI:8100

[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" EXACT [MSDchem:]
synonym: "L-beta-phenyllactic acid" EXACT [ChemIDplus:]
synonym: "L-(-)-3-phenyllactic acid" EXACT [ChemIDplus:]
synonym: "L-3-phenyllactic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-KMJKUPBBDH" EXACT InChIKey [ChEBI:]
xref: MSDchem:HFA "MSDchem"
xref: ChemIDplus:20312-36-1 "CAS Registry Number"
xref: Gmelin:746971 "Gmelin Registry Number"
xref: Beilstein:2209792 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:32978
relationship: is_conjugate_acid_of CHEBI:32979
is_a: CHEBI:25998

[Term]
id: CHEBI:32978
name: (R)-3-phenyllactic acid
def: "A 3-phenyllactic acid that has formula C9H10O3." []
synonym: "(2R)-2-hydroxy-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-3-phenyllactic acid" EXACT [ChEBI:]
synonym: "(R)-Phenyllactate" EXACT [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](Cc1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXXWSYKYCBWHO-XZZDZRIKDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05607 "KEGG COMPOUND"
xref: Beilstein:2209793 "Beilstein Registry Number"
is_a: CHEBI:25998
relationship: is_enantiomer_of CHEBI:43065
relationship: is_conjugate_acid_of CHEBI:11009

[Term]
id: CHEBI:36665
name: 3-(6-hydroxyindol-3-yl)lactic acid
synonym: "3-(6-hydroxyindol-3-yl)lactic acid" EXACT [ChEBI:]
synonym: "6-hydroxyindolelactic acid" EXACT [ChEBI:]
synonym: "6-hydroxyindole-3-lactic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVXYTCLWWRPFPW-YAQRNVERCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05657 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28358
relationship: is_conjugate_acid_of CHEBI:27524

[Term]
id: CHEBI:42111
name: (R)-lactic acid
alt_id: CHEBI:336686
alt_id: CHEBI:43701
alt_id: CHEBI:42105
alt_id: CHEBI:341
def: "A lactic acid that has formula C3H6O3." []
synonym: "LACTIC ACID" EXACT [MSDchem:]
synonym: "D-Milchsaeure" EXACT [ChEBI:]
synonym: "D-lactic acid" EXACT [ChemIDplus:]
synonym: "D-2-Hydroxypropionic acid" EXACT [KEGG COMPOUND:]
synonym: "(R)-(-)-lactic acid" EXACT [ChemIDplus:]
synonym: "(2R)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Lactic acid" EXACT [KEGG COMPOUND:]
synonym: "D-2-Hydroxypropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(-)-lactic acid" EXACT [ChemIDplus:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-FIXCMCSDDF" EXACT InChIKey [ChEBI:]
xref: MSDchem:LAC "MSDchem"
xref: Beilstein:1720252 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00256 "KEGG COMPOUND"
xref: Gmelin:362718 "Gmelin Registry Number"
xref: KEGG COMPOUND:10326-41-7 "CAS Registry Number"
xref: ChemIDplus:10326-41-7 "CAS Registry Number"
is_a: CHEBI:28358
relationship: is_enantiomer_of CHEBI:422
relationship: is_conjugate_acid_of CHEBI:16004

[Term]
id: CHEBI:422
name: (S)-lactic acid
alt_id: CHEBI:251281
def: "A lactic acid that has formula C3H6O3." []
synonym: "L-Lactic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-hydroxypropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-(+)-lactic acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-(+)-alpha-hydroxypropionic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-hydroxypropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-hydroxypropanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "L-Milchsaeure" EXACT [ChEBI:]
synonym: "(S)-(+)-lactic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-lactic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVTAAEKCZFNVCJ-SNQCPAJUDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720251 "Beilstein Registry Number"
xref: ChemIDplus:79-33-4 "CAS Registry Number"
xref: KEGG COMPOUND:79-33-4 "CAS Registry Number"
xref: Gmelin:362717 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00186 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:79-33-4 "CAS Registry Number"
is_a: CHEBI:28358
relationship: is_enantiomer_of CHEBI:42111
relationship: is_conjugate_acid_of CHEBI:16651

[Term]
id: CHEBI:16992
name: 2-hydroxy-3-oxopropanoic acid
alt_id: CHEBI:1123
alt_id: CHEBI:15194
alt_id: CHEBI:11583
alt_id: CHEBI:19605
def: "A 2-hydroxy monocarboxylic acid that has formula C3H4O4." []
synonym: "2-hydroxy-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-3-oxopropanoate" EXACT [KEGG COMPOUND:]
synonym: "Tartronate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "C3H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWBAFPFNGRFSFB-BRMMOCHJCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01146 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:47881
is_a: CHEBI:49302


[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: "A 3-oxo monocarboxylic acid that has formula C4H6O3." []
synonym: "2-methyl-3-oxopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methyl-3-oxopropanoate" EXACT [KEGG COMPOUND:]
synonym: "3-Oxo-2-methylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "Methylmalonate semialdehyde" EXACT [KEGG COMPOUND:]
synonym: "3-oxo-2-methylpropanoate" EXACT [ChEBI:]
synonym: "C4H6O3" RELATED FORMULA [ChEBI:]
synonym: "C4H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOKUMXABRRXHAR-BRMMOCHJCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00349 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:47881


[Term]
id: CHEBI:16939
name: 3-amino-3-(4-hydroxyphenyl)propanoic acid
alt_id: CHEBI:1450
alt_id: CHEBI:11757
alt_id: CHEBI:19961
synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Amino-3-(4-hydroxyphenyl)propanoate" EXACT [KEGG COMPOUND:]
synonym: "beta-Tyrosine" EXACT [KEGG COMPOUND:]
synonym: "3-amino-3-(4-hydroxyphenyl)propanoic acid" EXACT [UniProt:]
synonym: "3-amino-3-(4-hydroxyphenyl)propionic acid" EXACT [ChEBI:]
synonym: "beta-tyrosine" EXACT [ChEBI:]
synonym: "C9H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CC(O)=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYPHNHPXFNEZBR-XWKXFZRBCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04368 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:19960

[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" EXACT [UM-BBD:]
synonym: "C15H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)(c1ccc(O)cc1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWXSOBSAHZIXED-GPQMBLKYCY" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0789 "UM-BBD compID"
xref: Beilstein:2698705 "Beilstein Registry Number"
is_a: CHEBI:22901
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:19600
name: 2-hydroxy-3-(4-hydroxyphenyl)propionic acid
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:28403

[Term]
id: CHEBI:18136
name: 3-(2,3-dihydroxyphenyl)propanoic acid
alt_id: CHEBI:1419
alt_id: CHEBI:19919
alt_id: CHEBI:11718
synonym: "3-(2,3-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dhppa" EXACT [ChemIDplus:]
synonym: "2,3-Dihydroxyphenylpropionic acid" EXACT [ChemIDplus:]
synonym: "3-(2,3-dihydroxyphenyl)propionic acid" EXACT [ChEBI:]
synonym: "C9H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZDSXQJWBGMRLU-WXRBYKJCCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3714-73-6 "CAS Registry Number"
xref: Beilstein:2938830 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04044 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:46951
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:16104
name: 3-(2-hydroxyphenyl)propanoic acid
alt_id: CHEBI:1422
alt_id: CHEBI:19921
alt_id: CHEBI:19922
synonym: "o-Hydroxyphenylpropionic acid" EXACT [ChemIDplus:]
synonym: "melilotic acid" EXACT [ChEBI:]
synonym: "3-(2-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxybenzenepropanoic acid" EXACT [ChemIDplus:]
synonym: "3-(2-Hydroxyphenyl)propionic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJBDUOMQLFKVQC-WXRBYKJCCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1681601 "Beilstein Registry Number"
xref: ChemIDplus:495-78-3 "CAS Registry Number"
xref: KEGG COMPOUND:495-78-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01198 "KEGG COMPOUND"
xref: ChEBI:c0398 "UM-BBD compID"
relationship: is_conjugate_acid_of CHEBI:46957
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:32980
name: phloretic acid
alt_id: CHEBI:8110
alt_id: CHEBI:43113
alt_id: CHEBI:19934
synonym: "4-Hydroxyphenylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(p-hydroxyphenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta-(p-hydroxyphenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Phloretic acid" EXACT [KEGG COMPOUND:]
synonym: "3-(4-Hydroxyphenyl)propionic acid" EXACT [KEGG COMPOUND:]
synonym: "HYDROXYPHENYL PROPIONIC ACID" EXACT [MSDchem:]
synonym: "3-(4-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMHMNPHRMNGLLB-WXRBYKJCCT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:501-97-3 "CAS Registry Number"
xref: ChemIDplus:2209841 "Beilstein Registry Number"
xref: ChemIDplus:501-97-3 "CAS Registry Number"
xref: KEGG COMPOUND:501-97-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01744 "KEGG COMPOUND"
xref: MSDchem:HPP "MSDchem"
relationship: has_functional_parent CHEBI:30768
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 monocarboxylic acid that has formula C9H10O2." []
synonym: "beta-phenylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "benzenepropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-Phenylpropionsaeure" EXACT [ChEBI:]
synonym: "dihydrocinnamic acid" EXACT [NIST Chemistry WebBook:]
synonym: "benzylacetic acid" EXACT [ChemIDplus:]
synonym: "3PP" EXACT [DrugBank:]
synonym: "3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenylpropionic acid" EXACT [ChemIDplus:]
synonym: "Hydrozimtsaeure" EXACT [ChEBI:]
synonym: "benzenepropanoic acid" EXACT [ChemIDplus:]
synonym: "3-Phenyl-propionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Phenylpropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "Phenylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "HYDROCINNAMIC ACID" EXACT [MSDchem:]
synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMIIGOLPHOKFCH-KZFATGLACR" EXACT InChIKey [ChEBI:]
xref: Beilstein:907515 "Beilstein Registry Number"
xref: Gmelin:102198 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:501-52-0 "CAS Registry Number"
xref: DrugBank:DB02024 "DrugBank"
xref: KEGG COMPOUND:C05629 "KEGG COMPOUND"
xref: KEGG COMPOUND:501-52-0 "CAS Registry Number"
xref: MSDchem:HCI "MSDchem"
xref: ChemIDplus:501-52-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:51057

[Term]
id: CHEBI:48400
name: 3-(3,4-dihydroxyphenyl)propanoic acid
alt_id: CHEBI:323903
def: "A monocarboxylic acid that has formula C9H10O4." []
synonym: "dihydrocaffeic acid" EXACT [ChemIDplus:]
synonym: "3-(3,4-dihydroxyphenyl)propionic acid" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxybenzenepropanoic acid" EXACT [ChemIDplus:]
synonym: "3-(3,4-dihydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxyhydrocinnamic acid" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxyphenylpropionic acid" EXACT [ChemIDplus:]
synonym: "hydrocaffeic acid" EXACT [ChemIDplus:]
synonym: "C9H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCc1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZAUWHJDUNRCTF-XWKXFZRBCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1078-61-1 "CAS Registry Number"
xref: Gmelin:482169 "Gmelin Registry Number"
xref: ChemIDplus:2213449 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28631
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:58744

[Term]
id: CHEBI:50791
name: 3-phenylpropionate ester
synonym: "3-phenylpropionate esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:28631

[Term]
id: CHEBI:7468
name: nandrolone phenpropionate
def: "A 3-phenylpropionate ester that has formula C27H34O3." []
synonym: "NPP" EXACT [DrugBank:]
synonym: "19NTPP" EXACT [DrugBank:]
synonym: "NTPP" EXACT [DrugBank:]
synonym: "nandrolone phenylpionate" EXACT [DrugBank:]
synonym: "norandrolone phenyl propionate" EXACT [DrugBank:]
synonym: "Nandrolone phenpropionate" EXACT [KEGG COMPOUND:]
synonym: "3-oxoestr-4-en-17beta-yl 3-phenylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nadrolone phenylpropionate" EXACT [DrugBank:]
synonym: "Durabolin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "nandrolon phenylpropionate" EXACT [DrugBank:]
synonym: "Nandrolone phenylpropionate" EXACT [KEGG COMPOUND:]
synonym: "norandrostenolone phenylpropionate" EXACT [DrugBank:]
synonym: "nortestosterone phenylpropionate" EXACT [DrugBank:]
synonym: "C27H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@]4(C)[C@H](CC[C@@]34[H])OC(=O)CCc5ccccc5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBWXUGDQUBIEIZ-QNTYDACNBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3170861 "Beilstein Registry Number"
xref: KEGG DRUG:D00956 "KEGG DRUG"
xref: KEGG COMPOUND:62-90-8 "CAS Registry Number"
xref: DrugBank:DB00984 "DrugBank"
xref: KEGG COMPOUND:C08155 "KEGG COMPOUND"
is_a: CHEBI:50791
relationship: has_functional_parent CHEBI:7466
relationship: has_role CHEBI:36413

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYOLELPCNDVZKZ-WXRBYKJCCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3197774 "Beilstein Registry Number"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:28631

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYOLELPCNDVZKZ-KMJKUPBBDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3197773 "Beilstein Registry Number"
is_a: CHEBI:19929
relationship: is_enantiomer_of CHEBI:51059

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYOLELPCNDVZKZ-XZZDZRIKDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3197772 "Beilstein Registry Number"
is_a: CHEBI:19929
relationship: is_enantiomer_of CHEBI:51058

[Term]
id: CHEBI:5130
name: flurbiprofen
alt_id: CHEBI:116308
def: "A fluorobiphenyl that has formula C15H13FO2." []
synonym: "3-fluoro-4-phenylhydratropic acid" EXACT [ChemIDplus:]
synonym: "Ansaid" EXACT [ChemIDplus:]
synonym: "2-(2-fluorobiphenyl-4-yl)propanoic acid" EXACT [ChEBI:]
synonym: "Flurbiprofen" EXACT [KEGG DRUG:]
synonym: "(+-)-2-fluoro-alpha-methyl-4-biphenylacetic acid" EXACT [ChemIDplus:]
synonym: "2-fluoro-alpha-methyl-(1,1'-biphenyl)-4-acetic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYTBZMRGLBWNTM-HCKMINDGCQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:5104-49-4 "CAS Registry Number"
xref: KEGG DRUG:D00330 "KEGG DRUG"
xref: Beilstein:2054451 "Beilstein Registry Number"
xref: ChemIDplus:5104-49-4 "CAS Registry Number"
relationship: has_role CHEBI:35475
relationship: has_parent_hydride CHEBI:17097
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:38679
relationship: has_role CHEBI:35481

[Term]
id: CHEBI:42446
name: (S)-flurbiprofen
alt_id: CHEBI:42439
alt_id: CHEBI:38664
alt_id: CHEBI:417541
def: "A flurbiprofen that has formula C15H13FO2." []
synonym: "FLURBIPROFEN" EXACT [MSDchem:]
synonym: "(S)-2-fluoro-alpha-methyl-4-biphenylacetic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-(2-fluorobiphenyl-4-yl)propanoic acid" EXACT [ChEBI:]
synonym: "(2S)-2-(2-fluoro-[1,1'-biphenyl-4-yl])propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "esflurbiprofen" EXACT [ChemIDplus:]
synonym: "(S)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" EXACT [ChemIDplus:]
synonym: "C15H13FO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYTBZMRGLBWNTM-CVHMOXCMDT" EXACT InChIKey [ChEBI:]
xref: MSDchem:FLP "MSDchem"
xref: Beilstein:4686156 "Beilstein Registry Number"
xref: ChemIDplus:51543-39-6 "CAS Registry Number"
is_a: CHEBI:5130
relationship: is_enantiomer_of CHEBI:38666

[Term]
id: CHEBI:38666
name: (R)-flurbiprofen
alt_id: CHEBI:417540
def: "A flurbiprofen that has formula C15H13FO2." []
synonym: "Tarenflurbil" EXACT [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" EXACT [ChemIDplus:]
synonym: "Flurizan" EXACT [ChemIDplus:]
synonym: "(R)-2-fluoro-alpha-methyl(1,1'-biphenyl)-4-acetic acid" EXACT [ChemIDplus:]
synonym: "(2R)-2-(2-fluorobiphenyl-4-yl)propanoic acid" EXACT [ChEBI:]
synonym: "C15H13FO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](C(O)=O)c1ccc(c(F)c1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYTBZMRGLBWNTM-SOYLSIERDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4686157 "Beilstein Registry Number"
xref: ChemIDplus:51543-40-9 "CAS Registry Number"
xref: Beilstein:5745751 "Beilstein Registry Number"
is_a: CHEBI:5130
relationship: is_enantiomer_of CHEBI:42446

[Term]
id: CHEBI:15968
name: 3-guanidinopropanoic acid
alt_id: CHEBI:1507
alt_id: CHEBI:11797
alt_id: CHEBI:20026
synonym: "N-[amino(imino)methyl]-beta-alanine" EXACT [ChEBI:]
synonym: "3-carbamimidamidopropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Guanidinopropanoate" EXACT [KEGG COMPOUND:]
synonym: "3-guanidinopropanoic acid" EXACT [UniProt:]
synonym: "C4H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h5,7-8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMXXSJLYVJEBHI-WXQAPKLBCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03065 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:17919
name: 3-mercapto-2-mercaptomethylpropanoic acid
alt_id: CHEBI:20101
alt_id: CHEBI:11846
alt_id: CHEBI:1571
synonym: "3-sulfanyl-2-(sulfanylmethyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-mercapto-2-mercaptomethylpropanoic acid" EXACT [UniProt:]
synonym: "3-Mercapto-2-mercaptomethylpropanoate" EXACT [KEGG COMPOUND:]
synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(CS)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRHAHEQEKNJCSD-JSWHHWTPCG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04371 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768


[Term]
id: CHEBI:15337
name: beta-alanopine
alt_id: CHEBI:12390
alt_id: CHEBI:22824
alt_id: CHEBI:10345
synonym: "N-(2-carboxyethyl)alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[(2-carboxyethyl)amino]propanoic acid" EXACT [IUPAC:]
synonym: "beta-Alanopine" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "CC(NCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAWHMSFCLIYBHE-PSPNOWEWCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1773072 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02207 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:50531
name: (R)-beta-alanopine
def: "A beta-alanopine that has formula C6H11NO4." []
synonym: "N-(2-carboxyethyl)-D-alanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(D-1-carboxyethyl)-beta-alanine" EXACT [IUBMB:]
synonym: "(2R)-2-[(2-carboxyethyl)amino]propanoic acid" EXACT [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](NCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAWHMSFCLIYBHE-IUHXBNEWDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15337
relationship: is_enantiomer_of CHEBI:50532


[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" EXACT [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](NCCC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAWHMSFCLIYBHE-ZEACDCQADR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6775317 "Beilstein Registry Number"
is_a: CHEBI:15337
relationship: is_enantiomer_of CHEBI:50531

[Term]
id: CHEBI:16348
name: 3-nitropropanoic acid
alt_id: CHEBI:543590
alt_id: CHEBI:614486
alt_id: CHEBI:20145
alt_id: CHEBI:11864
alt_id: CHEBI:606627
alt_id: CHEBI:1611
alt_id: CHEBI:22852
alt_id: CHEBI:39918
alt_id: CHEBI:618175
alt_id: CHEBI:10434
synonym: "3-nitropropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitropropionic acid" EXACT [ChemIDplus:]
synonym: "Bovinocidin" EXACT [ChemIDplus:]
synonym: "3-Nitropropanoate" EXACT [KEGG COMPOUND:]
synonym: "3-Nitropropionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-NITROPROPANOIC ACID" EXACT [MSDchem:]
synonym: "beta-Nitropropionic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Nitropropanoic acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Nitropropanoate" EXACT [KEGG COMPOUND:]
synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:]
xref: Gmelin:533092 "Gmelin Registry Number"
xref: ChemIDplus:1759889 "Beilstein Registry Number"
xref: KEGG COMPOUND:504-88-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02516 "KEGG COMPOUND"
xref: ChemIDplus:504-88-1 "CAS Registry Number"
xref: MSDchem:3NP "MSDchem"
xref: KEGG COMPOUND:C05669 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:16775
name: 3-aci-nitropropanoic acid
alt_id: CHEBI:11751
alt_id: CHEBI:19955
alt_id: CHEBI:1673
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-nitropropanoic acid" EXACT [UniProt:]
synonym: "3-aci-Nitropropanoate" EXACT [KEGG COMPOUND:]
synonym: "3-aci-Nitoropropionic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C=[N+](/O)[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO4/c5-3(6)1-2-4(7)8/h2H,1H2,(H,5,6)(H,7,8)/f/h5,7H/b4-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCSLGQYKPBZRHI-CJYHSPFWDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03071 "KEGG COMPOUND"
is_a: CHEBI:16348


[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-" EXACT [ChemIDplus:]
synonym: "2,3-dihydroxy-2-methylpropionic acid" EXACT [ChEBI:]
synonym: "2,3-dihydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,beta-dihydroxyisobutyric acid" EXACT [ChEBI:]
synonym: "C4H8O4" RELATED FORMULA [ChEBI:]
synonym: "CC(O)(CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGADNPLBVRLJGD-BRMMOCHJCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1702552 "Beilstein Registry Number"
xref: ChemIDplus:21620-60-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:35972
relationship: is_conjugate_acid_of CHEBI:19315

[Term]
id: CHEBI:857
name: 2,2'-iminodipropanoic acid
synonym: "Alanopine" EXACT [KEGG COMPOUND:]
synonym: "2,2'-Iminodipropanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-PSPNOWEWCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03210 "KEGG COMPOUND"
xref: Beilstein:1725221 "Beilstein Registry Number"
xref: Gmelin:406412 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:17560


[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" EXACT [IUPAC:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N[C@H](C)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-QKWCYWLYDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725224 "Beilstein Registry Number"
is_a: CHEBI:857
relationship: is_enantiomer_of CHEBI:37029

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-ZNEITVLBDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725223 "Beilstein Registry Number"
is_a: CHEBI:857
relationship: is_enantiomer_of CHEBI:37027

[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" EXACT [IUPAC:]
synonym: "meso-N-(1-carboxyethyl)-alanine" EXACT [UniProt:]
synonym: "C6H11NO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N[C@@H](C)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIOHTMQGSFVHEZ-CFMALSDHDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725222 "Beilstein Registry Number"
is_a: CHEBI:857
relationship: is_conjugate_acid_of CHEBI:37031

[Term]
id: CHEBI:15539
name: propionyl-CoA
alt_id: CHEBI:14907
alt_id: CHEBI:26295
alt_id: CHEBI:8479
alt_id: CHEBI:14904
def: "The S-propionyl derivative of coenzyme A." []
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" EXACT [ChemIDplus:]
synonym: "S-Propionylcoenzyme A" EXACT [ChemIDplus:]
synonym: "Propanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Propionyl coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26-27,37-38,40,42H,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAQREVBBADEHPA-PZQBFSIPDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:317-66-8 "CAS Registry Number"
xref: ChEBI:c0363 "UM-BBD compID"
xref: KEGG COMPOUND:317-66-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00100 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:30768
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
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)propionyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propionyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,46-47,49,51H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSLKARMQBYYEDQ-ISNHUATMDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07302 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15539

[Term]
id: CHEBI:17068
name: 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA
alt_id: CHEBI:1844
alt_id: CHEBI:20381
alt_id: CHEBI:11996
def: "A 3-hydroxypropionyl-CoA that has formula C31H46N7O20P3S." []
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" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxyphenyl-beta-hydroxypropionyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,46-47,49,51H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDNPOBCYTJKZSD-ZHKDIKDHDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07303 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15539

is_a: CHEBI:20081

[Term]
id: CHEBI:18064
name: 3-hydroxy-2-methylpropanoic acid
alt_id: CHEBI:1516
def: "A 3-hydroxy monocarboxylic acid that has formula C4H8O3." []
synonym: "3-hydroxy-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxyisobutyric acid" EXACT [KEGG COMPOUND:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBXBTMSZEOQQDU-BRMMOCHJCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1745484 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01188 "KEGG COMPOUND"
xref: KEGG COMPOUND:2068-83-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:35969
relationship: is_conjugate_acid_of CHEBI:11805

[Term]
id: CHEBI:37373
name: (S)-3-hydroxy-2-methylpropanoic acid
def: "A 3-hydroxy-2-methylpropanoic acid that has formula C4H8O3." []
synonym: "(S)-3-hydroxy-2-methylpropionic acid" EXACT [ChEBI:]
synonym: "(S)-3-hydroxyisobutyric acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBXBTMSZEOQQDU-KIBXGKIZDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4654447 "Beilstein Registry Number"
xref: Beilstein:4654446 "Beilstein Registry Number"
xref: Beilstein:4654444 "Beilstein Registry Number"
is_a: CHEBI:18064

[Term]
id: CHEBI:134045
name: (S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propionic acid
alt_id: CHEBI:45288
is_a: CHEBI:46808
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:36243
name: propanoate ester
synonym: "propanoate ester" EXACT [ChEBI:]
synonym: "propanoate esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:16794
name: scopolamine
alt_id: CHEBI:26610
alt_id: CHEBI:15066
alt_id: CHEBI:9056
def: "A tropane alkaloid that has formula C17H21NO4." []
synonym: "(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate" EXACT [ChEBI:]
synonym: "6,7-Epoxytropine tropate" EXACT [ChemIDplus:]
synonym: "6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate" EXACT [ChemIDplus:]
synonym: "Hyoscine" EXACT [ChemIDplus:]
synonym: "alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester" EXACT [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: "scopolamine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=STECJAGHUSJQJN-FWXGHANABA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01851 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-34-3 "CAS Registry Number"
is_a: CHEBI:36243
is_a: CHEBI:37332

[Term]
id: CHEBI:5956
name: ipratropium
def: "A tropane alkaloid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEXHQOGQTVQTAT-JRNQLAHRBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:5881723 "Beilstein Registry Number"
xref: KEGG COMPOUND:60205-81-4 "CAS Registry Number"
xref: ChemIDplus:60205-81-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07052 "KEGG COMPOUND"
is_a: CHEBI:36243
is_a: CHEBI:37332

[Term]
id: CHEBI:31441
name: fluticasone propionate
alt_id: CHEBI:501141
def: "A corticosteroid that has formula C25H31F3O5S." []
synonym: "Cutivate" EXACT 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@@]3(F)[C@@]2([H])C[C@H](F)C4=CC(=O)C=C[C@]34C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMWTYOKRWGGJOA-CENSZEJFBT" EXACT InChIKey [ChEBI:]
xref: Patent:NL8100707 "Patent"
xref: Patent:US4335121 "Patent"
xref: KEGG DRUG:D01708 "KEGG DRUG"
xref: DrugBank:DB00588 "DrugBank"
xref: Beilstein:6944704 "Beilstein Registry Number"
xref: ChemIDplus:80474-14-2 "CAS Registry Number"
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_role CHEBI:50857
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35472
relationship: has_parent_hydride CHEBI:35509

[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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLMALTXPSGQGBX-ZZWBGTBQBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2167828 "Beilstein Registry Number"
xref: DrugBank:DB00647 "DrugBank"
xref: Patent:US2728779 "Patent"
is_a: CHEBI:32876
is_a: CHEBI:36243

[Term]
id: CHEBI:51173
name: dextropropoxyphene
def: "A propoxyphene that has formula C22H29NO2." []
synonym: "dextropropoxifeno" EXACT INN [WHO MedNet:]
synonym: "Dextroproxifeno" EXACT [ChemIDplus:]
synonym: "d-Propoxyphene" EXACT [ChemIDplus:]
synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dextropropoxyphen" EXACT [ChemIDplus:]
synonym: "dextropropoxyphene" RELATED INN [WHO MedNet:]
synonym: "(S)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" EXACT [ChemIDplus:]
synonym: "(+)-1,2-Diphenyl-2-propionoxy-3-methyl-4-dimethylaminobutane" EXACT [ChemIDplus:]
synonym: "Destropropossifene" EXACT [ChemIDplus:]
synonym: "alpha-D-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol-propionat" EXACT [ChemIDplus:]
synonym: "dextropropoxyphene" RELATED INN [ChemIDplus:]
synonym: "dextropropoxyphenum" EXACT INN [WHO MedNet:]
synonym: "(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-propionyloxybutane" EXACT [ChemIDplus:]
synonym: "4-Dimethylamino-3-methyl-1,2-diphenyl-2-propoxybutane" EXACT [ChemIDplus:]
synonym: "alpha-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol propionate ester" EXACT [ChemIDplus:]
synonym: "C22H29NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLMALTXPSGQGBX-GCJKJVERBA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07809 "KEGG DRUG"
xref: DrugBank:DB00647 "DrugBank"
xref: ChemIDplus:469-62-5 "CAS Registry Number"
xref: Beilstein:5605276 "Beilstein Registry Number"
xref: Beilstein:3219810 "Beilstein Registry Number"
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:50136
is_a: CHEBI:8497
relationship: is_enantiomer_of CHEBI:51174

[Term]
id: CHEBI:51179
name: dextropropoxyphene napsylate
def: "A hydrate that has formula C32H39NO6S." []
synonym: "Propoxyphene 2-naphthalenesulfonate, d-, monohydrate" EXACT [ChemIDplus:]
synonym: "(1S,2R)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl propanoate naphtalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-Propoxyphene napsylate hydrate" EXACT [ChemIDplus:]
synonym: "d-4-Dimethylamino-3-methyl-1,2-diphenyl-2-propionoxybutanenaphthalene-2-sulphonate hydrate" EXACT [ChemIDplus:]
synonym: "Propoxyphene napsylate, d-, monohydrate" EXACT [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@@](Cc3ccccc3)([C@H](C)CN(C)C)c4ccccc4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29NO2.C10H7O3S.H2O.H/q;-1;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBKONKCASNNUQD-SAXHGFAQDM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05632 "KEGG DRUG"
xref: ChemIDplus:26570-10-5 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:51173

[Term]
id: CHEBI:51174
name: levopropoxyphene
def: "A propoxyphene that has formula C22H29NO2." []
synonym: "(-)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-(propionyloxy)butane" EXACT [ChemIDplus:]
synonym: "(R)-alpha-(2-(Dimethylamino)-1-methylethyl)-alpha-phenylbenzeneethanol propanoate" EXACT [ChemIDplus:]
synonym: "l-Propoxyphene" EXACT [ChemIDplus:]
synonym: "levopropoxyphenum" EXACT INN [WHO MedNet:]
synonym: "(-)-Propoxyphene" EXACT [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" EXACT [ChemIDplus:]
synonym: "levopropoxifeno" EXACT INN [WHO MedNet:]
synonym: "C22H29NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCC(=O)O[C@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLMALTXPSGQGBX-XMSQKQJNBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3219811 "Beilstein Registry Number"
xref: ChemIDplus:2338-37-6 "CAS Registry Number"
is_a: CHEBI:8497
relationship: has_role CHEBI:51177
relationship: is_enantiomer_of CHEBI:51173

[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" EXACT [ChemIDplus:]
synonym: "Levopropoxyphene 2-naphthalenesulfonate hydrate" EXACT [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@](Cc3ccccc3)([C@H](C)CN(C)C)c4ccccc4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29NO2.C10H7O3S.H2O.H/q;-1;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBKONKCASNNUQD-VKFIMGQZDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55557-30-7 "CAS Registry Number"
xref: KEGG DRUG:D04718 "KEGG DRUG"
is_a: CHEBI:35505
relationship: has_part CHEBI:51174

[Term]
id: CHEBI:435404
name: 3-[(5E)-5-\{[5-(4-chlorophenyl)furan-2-yl]methylidene\}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
alt_id: CHEBI:47555
is_a: CHEBI:36683
is_a: CHEBI:24129
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:48891

[Term]
id: CHEBI:5855
name: ibuprofen
alt_id: CHEBI:111674
synonym: "Motrin" EXACT [ChemIDplus:]
synonym: "2-(4-isobutylphenyl)propanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-isobutylhydratropic acid" EXACT [ChemIDplus:]
synonym: "(+-)-ibuprofen" EXACT [ChemIDplus:]
synonym: "Advil" EXACT [ChemIDplus:]
synonym: "2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" EXACT [ChemIDplus:]
synonym: "(4-isobutylphenyl)-alpha-methylacetic acid" EXACT [ChemIDplus:]
synonym: "alpha-(p-isobutylphenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-p-isobutylhydratropic acid" EXACT [ChemIDplus:]
synonym: "(RS)-ibuprofen" EXACT [ChemIDplus:]
synonym: "Ibuprofen" EXACT [KEGG COMPOUND:]
synonym: "(+-)-2-(p-isobutylphenyl)propionic acid" EXACT [ChemIDplus:]
synonym: "alpha-(4-isobutylphenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C13H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Cc1ccc(cc1)C(C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEFNNWSXXWATRW-YHMJCDSICY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00126 "KEGG DRUG"
xref: KEGG COMPOUND:C01588 "KEGG COMPOUND"
xref: ChemIDplus:2049713 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:15687-27-1 "CAS Registry Number"
xref: ChemIDplus:15687-27-1 "CAS Registry Number"
xref: KEGG COMPOUND:15687-27-1 "CAS Registry Number"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:43415
name: dexibuprofen
alt_id: CHEBI:417909
alt_id: CHEBI:35706
alt_id: CHEBI:43412
def: "An ibuprofen that has formula C13H18O2." []
synonym: "(S)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid" EXACT [ChemIDplus:]
synonym: "(2S)-2-(4-isobutylphenyl)propanoic acid" EXACT [ChEBI:]
synonym: "(+)-(S)-p-isobutylhydratropic acid" EXACT [ChemIDplus:]
synonym: "Dexibuprofen" EXACT [ChemIDplus:]
synonym: "d-ibuproten" EXACT [ChemIDplus:]
synonym: "(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "IBUPROFEN" EXACT [MSDchem:]
synonym: "C13H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEFNNWSXXWATRW-RILOQBQWDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3590022 "Beilstein Registry Number"
xref: KEGG DRUG:D03715 "KEGG DRUG"
xref: Beilstein:3590020 "Beilstein Registry Number"
xref: ChemIDplus:51146-56-6 "CAS Registry Number"
xref: MSDchem:IBP "MSDchem"
is_a: CHEBI:5855
relationship: is_enantiomer_of CHEBI:47835
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35475

[Term]
id: CHEBI:47835
name: levibuprofen
alt_id: CHEBI:418076
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" EXACT [ChemIDplus:]
synonym: "(2R)-2-(4-isobutylphenyl)propanoic acid" EXACT [ChEBI:]
synonym: "(-)-ibuprofen" EXACT [ChemIDplus:]
synonym: "C13H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cc1ccc(cc1)[C@@H](C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEFNNWSXXWATRW-PSHKNSREDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3590021 "Beilstein Registry Number"
xref: Beilstein:3590023 "Beilstein Registry Number"
xref: ChemIDplus:51146-57-7 "CAS Registry Number"
is_a: CHEBI:5855
relationship: is_enantiomer_of CHEBI:43415

[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
relationship: has_functional_parent CHEBI:30768

[Term]
id: CHEBI:41995
name: 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoic acid
relationship: has_functional_parent CHEBI:30768
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
relationship: has_functional_parent CHEBI:29031
relationship: has_functional_parent CHEBI:30768
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" EXACT [ChEBI:]
synonym: "2-arylpropionic acids" EXACT [ChEBI:]
synonym: "2-Arylpropionate" EXACT [KEGG COMPOUND:]
synonym: "2-arylpropionic acid" EXACT [UniProt:]
synonym: "C3H5O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06389 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30768
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:57738

[Term]
id: CHEBI:1427
name: 3-(3-hydroxyphenyl)propanoic acid
alt_id: CHEBI:323972
def: "A monocarboxylic acid that has formula C9H10O3." []
synonym: "3-(3-hydroxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(m-hydroxyphenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Dihydro-3-coumaric acid" EXACT [KEGG COMPOUND:]
synonym: "3-(3-hydroxyphenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "beta-(m-hydroxyphenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(3-Hydroxy-phenyl)-propanoic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVWAEZJXDYOKEH-WXRBYKJCCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:621-54-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11457 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:621-54-5 "CAS Registry Number"
xref: KEGG COMPOUND:621-54-5 "CAS Registry Number"
xref: ChemIDplus:1947445 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:57277
is_a: CHEBI:25384

[Term]
id: CHEBI:8478
name: propanoyl phosphate
synonym: "Propionyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "Propanoyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "propanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCC(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMNMEQSRDWIBFO-JYEHRPOACL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02876 "KEGG COMPOUND"
xref: Beilstein:1772821 "Beilstein Registry Number"
is_a: CHEBI:16826
relationship: has_functional_parent CHEBI:30768


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGILAAMKEQUXLS-PSHKNSREDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6634488 "Beilstein Registry Number"
is_a: CHEBI:17893
relationship: has_functional_parent CHEBI:30768
relationship: has_functional_parent CHEBI:16881
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUWWQOPSMGVQAG-GAJRFISSDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17893
relationship: has_functional_parent CHEBI:30768
relationship: has_functional_parent CHEBI:16881
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5FO3/c4-1-2(5)3(6)7/h2,5H,1H2,(H,6,7)/t2-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYIAUFVPRSSBGY-QKGSACKDDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4857799 "Beilstein Registry Number"
is_a: CHEBI:17375
relationship: has_functional_parent CHEBI:30768
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" EXACT [NIST Chemistry WebBook:]
synonym: "3-(3',4',5'-trimethoxyphenyl)propionic acid" EXACT [ChEBI:]
synonym: "beta-(3,4,5-Trimethoxy phenyl)propionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(3,4,5-Trimethoxyphenyl)propanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-(3,4,5-trimethoxyphenyl)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CCC(O)=O)cc(OC)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCYXGVJUZBKJAI-NDKGDYFDCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1471912 "Beilstein Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: ChemIDplus:25173-72-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:25173-72-2 "CAS Registry Number"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:30768
relationship: is_conjugate_acid_of CHEBI:58962

[Term]
id: CHEBI:18308
name: acrylic acid
alt_id: CHEBI:35853
alt_id: CHEBI:19768
alt_id: CHEBI:19766
alt_id: CHEBI:8487
alt_id: CHEBI:40714
def: "A monocarboxylic acid that has formula C3H4O2." []
synonym: "Propenoic acid" EXACT [ChemIDplus:]
synonym: "ethylenecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "acroleic acid" EXACT [ChemIDplus:]
synonym: "Propenoate" RELATED [KEGG COMPOUND:]
synonym: "Acrylate" EXACT [KEGG COMPOUND:]
synonym: "Vinylformic acid" EXACT [KEGG COMPOUND:]
synonym: "Acrylic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Propenoic acid" EXACT [KEGG COMPOUND:]
synonym: "prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ACRYLIC ACID" EXACT [MSDchem:]
synonym: "C3H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIXOWILDQLNWCW-JLSKMEETCA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01030193 "LIPID MAPS instance"
xref: Beilstein:635743 "Beilstein Registry Number"
xref: Gmelin:1817 "Gmelin Registry Number"
xref: ChemIDplus:79-10-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:79-10-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00511 "KEGG COMPOUND"
xref: KEGG COMPOUND:79-10-7 "CAS Registry Number"
xref: MSDchem:AKR "MSDchem"
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:11863
alt_id: CHEBI:1610
synonym: "3-nitroprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Nitroacrylate" EXACT [KEGG COMPOUND:]
synonym: "C3H3NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/b2-1+/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBNRADMGBBUWJK-ZIAYUHQZDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02231 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18308


[Term]
id: CHEBI:25219
name: methacrylic acid
synonym: "2-methylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylacrylic acid" EXACT [ChemIDplus:]
synonym: "2-methyl-2-propenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "methacrylic acid" EXACT [ChemIDplus:]
synonym: "methylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-methacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Methacrylsaeure" EXACT [ChEBI:]
synonym: "2-Methylpropensaeure" EXACT [ChEBI:]
synonym: "Methakrylsaeure" EXACT [ChEBI:]
synonym: "alpha-methylacrylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylenepropionic acid" EXACT [ChemIDplus:]
synonym: "2-methylpropenoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CERQOIWHTDAKMF-JSWHHWTPCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:49631 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:79-41-4 "CAS Registry Number"
xref: ChemIDplus:1719937 "Beilstein Registry Number"
xref: ChemIDplus:79-41-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18308
relationship: is_conjugate_acid_of CHEBI:25218

[Term]
id: CHEBI:27754
name: methacrylyl-CoA
alt_id: CHEBI:19706
alt_id: CHEBI:1208
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: "Coenzyme A, S-(2-methyl-2-propenoate)" EXACT [ChemIDplus:]
synonym: "Methacrylyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "Methylacrylyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Methacrylyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Methylprop-2-enoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,38-39,41,43H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPALUEYCDZWBOV-GQJYTBCYDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6008-91-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03460 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25219
relationship: has_functional_parent CHEBI:15346

[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" EXACT [ChemIDplus:]
synonym: "Acryloyl-coa" EXACT [ChEBI:]
synonym: "Coenzyme A, S-2-propenoate" EXACT [ChemIDplus:]
synonym: "Acrylyl-coa" EXACT [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: "acryloyl-CoA" EXACT [UniProt:]
synonym: "Acryloyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Propenoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Acrylyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26-27,37-38,40,42H,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=POODSGUMUCVRTR-PZQBFSIPDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:78117 "Beilstein Registry Number"
xref: ChemIDplus:5776-58-9 "CAS Registry Number"
xref: ChEBI:c0150 "UM-BBD compID"
xref: KEGG COMPOUND:C00894 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:18308
relationship: is_conjugate_acid_of CHEBI:57367
is_a: CHEBI:19573

[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
relationship: has_functional_parent CHEBI:18308

[Term]
id: CHEBI:48077
name: acryloyl group
synonym: "prop-2-enoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CO-CH=CH2" EXACT [IUPAC:]
synonym: "CH2=CH-CO-" EXACT [IUPAC:]
synonym: "acryloyl" EXACT [IUPAC:]
synonym: "C3H3O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18308
is_a: CHEBI:24433

[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-(phosphonooxy)-2-propenoic acid" EXACT [ChemIDplus:]
synonym: "2-PHOSPHOENOLPYRUVIC ACID" EXACT [MSDchem:]
synonym: "2-(phosphonooxy)prop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHOSPHOENOLPYRUVATE" RELATED [MSDchem:]
synonym: "C3H5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(=C)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTBNBXWJWCWCIK-HPEAKAIJCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:138-08-9 "CAS Registry Number"
xref: ChemIDplus:138-08-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00074 "KEGG COMPOUND"
xref: MSDchem:PEP "MSDchem"
relationship: is_conjugate_acid_of CHEBI:58702
relationship: is_conjugate_acid_of CHEBI:18021
relationship: has_functional_parent CHEBI:18308
is_a: CHEBI:36952

[Term]
id: CHEBI:32815
name: enol-phenylpyruvic acid
alt_id: CHEBI:10548
alt_id: CHEBI:23914
synonym: "2-hydroxy-3-phenylprop-2-enoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-3-phenylacrylic acid" EXACT [ChEBI:]
synonym: "enol-Phenylpyruvic acid" EXACT [KEGG COMPOUND:]
synonym: "enol-alpha-Ketohydrocinnamic acid" EXACT [KEGG COMPOUND:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C(O)=Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEDGUGJNLNLJSR-WXRBYKJCCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2413207 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02763 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:16815
relationship: has_functional_parent CHEBI:18308

[Term]
id: CHEBI:27683
name: 2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid
alt_id: CHEBI:1118
alt_id: CHEBI:19599
synonym: "OC(=O)C(\\O)=C\\c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5-/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQYBCIHRWMPOOF-AJNZTRBZDM" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:18308

[Term]
id: CHEBI:35868
name: hydroxy monocarboxylic acid
synonym: "hydroxy monocarboxylic acids" EXACT [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 monocarboxylic acids" EXACT [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" EXACT [ChemIDplus:]
synonym: "alpha-hydroxy-alpha-methylbenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-methylmandelic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Hydroxy-2-phenylpropionic acid" EXACT [ChemIDplus:]
synonym: "alpha-hydroxy-alpha-phenylpropionic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(O)(C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWCHELUCVWSRRS-KZFATGLACX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:515-30-0 "CAS Registry Number"
xref: Beilstein:2208528 "Beilstein Registry Number"
is_a: CHEBI:49302

[Term]
id: CHEBI:40741
name: (S)-atrolactic acid
alt_id: CHEBI:40733
alt_id: CHEBI:32981
def: "An atrolactic acid that has formula C9H10O3." []
synonym: "(S)-ATROLACTIC ACID" EXACT [MSDchem:]
synonym: "(2S)-2-hydroxy-2-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](O)(C(O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWCHELUCVWSRRS-DXYXSKIKDD" EXACT InChIKey [ChEBI:]
xref: MSDchem:APG "MSDchem"
xref: Beilstein:2208529 "Beilstein Registry Number"
is_a: CHEBI:50392

[Term]
id: CHEBI:1148
name: 2-hydroxybutyric acid
def: "Butyric acid substituted with hydroxy at the 2-position." []
synonym: "2-hydroxybutanoate" EXACT [ChEBI:]
synonym: "2-Hydroxybutyric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxybutanoic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxybutyrate" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFENDNXGAFYKQO-BRMMOCHJCT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01050004 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05984 "KEGG COMPOUND"
xref: ChemIDplus:600-15-7 "CAS Registry Number"
xref: Beilstein:878248 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFENDNXGAFYKQO-BOGZQWFHDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720939 "Beilstein Registry Number"
is_a: CHEBI:1148
relationship: is_enantiomer_of CHEBI:50613

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFENDNXGAFYKQO-KIBXGKIZDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720940 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA01050342 "LIPID MAPS instance"
is_a: CHEBI:1148
relationship: is_enantiomer_of CHEBI:50612

[Term]
id: CHEBI:39414
name: benzilic acid
def: "A 2-hydroxy monocarboxylic acid that has formula C14H12O3." []
synonym: "alpha,alpha-diphenylglycolic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-phenylmandelic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-hydroxy-2,2-diphenylacetic acid" EXACT [ChemIDplus:]
synonym: "hydroxy(diphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha-diphenyl-alpha-hydroxyacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "acide diphenylhydroxyacetique" EXACT [ChemIDplus:]
synonym: "diphenylglycolic acid" EXACT [ChemIDplus:]
synonym: "2-hydroxy-2,2-diphenylacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-hydroxy-alpha-phenylbenzeneacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Benzilsaeure" EXACT [ChEBI:]
synonym: "C14H12O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C(O)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKXSKSHDVLQNKG-YAQRNVERCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:521402 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:76-93-7 "CAS Registry Number"
xref: Gmelin:281752 "Gmelin Registry Number"
xref: ChemIDplus:76-93-7 "CAS Registry Number"
is_a: CHEBI:49302

[Term]
id: CHEBI:17375
name: (2S)-2-hydroxy monocarboxylic acid
alt_id: CHEBI:18737
alt_id: CHEBI:11031
alt_id: CHEBI:378
synonym: "(2S)-2-hydroxy monocarboxylic acids" EXACT [ChEBI:]
synonym: "(S)-2-hydroxy acid" EXACT [UniProt:]
synonym: "(S)-2-Hydroxyalkanoic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxycarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxy acid" EXACT [KEGG COMPOUND:]
synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02613 "KEGG COMPOUND"
is_a: CHEBI:49302
relationship: is_conjugate_acid_of CHEBI:58123

[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" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2-hydroxy monocarboxylic acids" EXACT [ChEBI:]
synonym: "(R)-2-hydroxyacid" EXACT [UniProt:]
synonym: "(R)-2-Hydroxyacid" EXACT [KEGG COMPOUND:]
synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02489 "KEGG COMPOUND"

is_a: CHEBI:49302

[Term]
id: CHEBI:35969
name: 3-hydroxy monocarboxylic acid
synonym: "3-hydroxy monocarboxylic acids" EXACT [ChEBI:]
synonym: "OC([*])CC(O)=O" EXACT 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" EXACT [ChemIDplus:]
synonym: "C6H12O3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC(O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMGFDVTYHWBAG-FZOZFQFYCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10191-24-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA01050012 "LIPID MAPS instance"
xref: Beilstein:1721818 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-2-3-5(7)4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMGFDVTYHWBAG-ZEYBBFMUDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:172180 "Beilstein Registry Number"
is_a: CHEBI:37035

[Term]
id: CHEBI:28276
name: (S)-3-hydroxyhexanoyl-CoA
alt_id: CHEBI:419
alt_id: CHEBI:18780
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: "3-hydroxyhexanoyl-coenzyme A" EXACT [ChEBI:]
synonym: "(S)-Hydroxyhexanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,41-42,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAAHKRMGOFIORX-PUDFCYNVDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05268 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37049
relationship: has_functional_parent CHEBI:15346

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVPCGXUWUBHZBD-BRMMOCHJCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4653987 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNFAKZVVPSSMDA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6122750 "Beilstein Registry Number"
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:17824
relationship: has_functional_parent CHEBI:38871

[Term]
id: CHEBI:38864
name: propetampho
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" EXACT [ChemIDplus:]
synonym: "O-methyl O-{1-[(propan-2-yl)oxycarbonyl]prop-1-en-2-yl} ethylamidothiophosphate" EXACT [ChEBI:]
synonym: "1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate" EXACT [ChemIDplus:]
synonym: "C10H20NO4PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCNP(=S)(OC)O\\C(C)=C\\C(=O)OC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZNDWPRGXNILMS-WFNGWFDYDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1979853 "Beilstein Registry Number"
xref: ChemIDplus:31218-83-4 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:27577
is_a: CHEBI:25708
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38868

[Term]
id: CHEBI:35970
name: 4-hydroxy monocarboxylic acid
synonym: "4-hydroxy monocarboxylic acids" EXACT [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" EXACT [ChEBI:]
synonym: "trans-4-Hydroxycyclohexanecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "C7H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CC[C@@H](CC1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCFRWBBJISAZNK-UHQQLOGODA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04404 "KEGG COMPOUND"
is_a: CHEBI:35970
relationship: has_functional_parent CHEBI:36096


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYPXGAVDTZXOLE-AHTUIHBDDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04670 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36096
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" EXACT [ChEBI:]
is_a: CHEBI:35868

[Term]
id: CHEBI:35972
name: dihydroxy monocarboxylic acid
synonym: "dihydroxy monocarboxylic acids" EXACT [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" EXACT [ChEBI:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanoate" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestanate" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITZYGDKGRKKBSN-TXKJJQEYDO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030066 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04554 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITZYGDKGRKKBSN-LVESNIIKDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5384169 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-51,63-64,66,68H,49H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBYLHTNKEWSLBA-XOZAWLJZDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15494
relationship: has_functional_parent CHEBI:48467
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 that has formula C48H80N7O19P3S." []
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-cholestanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-51,63-64,66,68H,49H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBYLHTNKEWSLBA-ZQYZDMRCDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04644 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16577
relationship: has_role CHEBI:48887
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" EXACT [ChEBI:]
synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:]
synonym: "CC(C)n1c(\\C=C\\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-ODOKVQCSDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8652190 "Beilstein Registry Number"
is_a: CHEBI:24828
is_a: CHEBI:35972
relationship: has_functional_parent CHEBI:5115

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C24H26FNO4" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:93957-54-1 "CAS Registry Number"
xref: Beilstein:9168031 "Beilstein Registry Number"
is_a: CHEBI:38562

[Term]
id: CHEBI:5136
name: (3S,5R)-fluvastatin
alt_id: CHEBI:362775
def: "A rel-(3R,5S)-fluvastatin that has formula C24H26FNO4." []
synonym: "Fluvastatin" EXACT [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" EXACT [ChEBI:]
synonym: "(3S,5R,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-IZGCACMCDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07014 "KEGG COMPOUND"
xref: Beilstein:8169391 "Beilstein Registry Number"
xref: KEGG COMPOUND:93957-54-1 "CAS Registry Number"
relationship: has_role CHEBI:35664
is_a: CHEBI:38561
relationship: is_enantiomer_of CHEBI:38565

[Term]
id: CHEBI:38565
name: (3R,5S)-fluvastatin
alt_id: CHEBI:240116
def: "A rel-(3R,5S)-fluvastatin that has formula C24H26FNO4." []
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" EXACT [ChEBI:]
synonym: "(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropyl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-JJYPFDQXDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:8169392 "Beilstein Registry Number"
is_a: CHEBI:38561
relationship: is_enantiomer_of CHEBI:5136

[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
alt_id: CHEBI:386536
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-XEEOQDPMDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:9666309 "Beilstein Registry Number"
is_a: CHEBI:38566
relationship: is_enantiomer_of CHEBI:38568

[Term]
id: CHEBI:38568
name: (3S,5S)-fluvastatin
alt_id: CHEBI:388445
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJLGEFLZQAZZCD-OKRLAQNLDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9666310 "Beilstein Registry Number"
is_a: CHEBI:38566
relationship: is_enantiomer_of CHEBI:38567

[Term]
id: CHEBI:14737
name: pantoic acid
def: "A dihydroxy monocarboxylic acid that has formula C6H12O4." []
synonym: "Pantoic acid" EXACT [KEGG COMPOUND:]
synonym: "Pantoate" EXACT [KEGG COMPOUND:]
synonym: "pantoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTOIIPJYVQJATP-BGGKNDAXCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:470-29-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00522 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTOIIPJYVQJATP-KTSMJGPSDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722601 "Beilstein Registry Number"
is_a: CHEBI:14737
relationship: is_conjugate_acid_of CHEBI:15980

[Term]
id: CHEBI:16654
name: (R)-4-dehydropantoic acid
alt_id: CHEBI:18670
alt_id: CHEBI:10988
alt_id: CHEBI:329
synonym: "(2R)-2-hydroxy-3,3-dimethyl-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-4-dehydropantoate" EXACT [ChEBI:]
synonym: "(R)-4-dehydropantoic acid" EXACT [UniProt:]
synonym: "(R)-4-Dehydropantoate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C(C)(C)[C@@H](O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/t4-/m0/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVMPYIKTQSOMHA-KTSMJGPSDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01053 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18697


[Term]
id: CHEBI:16719
name: (R)-pantolactone
alt_id: CHEBI:11007
alt_id: CHEBI:18699
alt_id: CHEBI:18698
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" EXACT [ChEBI:]
synonym: "(R)-pantoyl lactone" EXACT [ChEBI:]
synonym: "(R)-pantolactone" EXACT [ChEBI:]
synonym: "(R)-Pantolactone" EXACT [KEGG COMPOUND:]
synonym: "(3R)-Dihydro-3-hydroxy-4,4-dimethyl-2(3H)-Furanone" EXACT [KEGG COMPOUND:]
synonym: "(R)-Pantoyl lactone" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)COC(=O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SERHXTVXHNVDKA-BYPYZUCNBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:599-04-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01012 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18697
is_a: CHEBI:22950

[Term]
id: CHEBI:17094
name: 2-dehydropantoic acid
alt_id: CHEBI:19545
alt_id: CHEBI:1071
synonym: "4-hydroxy-3,3-dimethyl-2-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ketopantoic acid" EXACT [ChEBI:]
synonym: "2-Dehydropantoate" RELATED [KEGG COMPOUND:]
synonym: "C6H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(CO)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKVVTUWHANFMQC-BGGKNDAXCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2242422 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00966 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:14737
relationship: is_conjugate_acid_of CHEBI:11561

[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" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydropantolactone" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydropantoyl lactone" EXACT [KEGG COMPOUND:]
synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)COC(=O)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRTOQFBQOFIFEE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:13031-04-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01125 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:14737
is_a: CHEBI:47022

[Term]
id: CHEBI:36123
name: cyclitol carboxylic acid
synonym: "cyclitol carboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:35868

[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:605674
alt_id: CHEBI:8715
alt_id: CHEBI:603072
def: "A quinic acid that has formula C7H12O6." []
synonym: "D-Quinic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Quinic acid" EXACT [KEGG COMPOUND:]
synonym: "Chinic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAWZDTNXLSGCEK-CIILJELYDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77-95-2 "CAS Registry Number"
xref: Beilstein:2212412 "Beilstein Registry Number"
xref: KEGG COMPOUND:77-95-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00296 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:29751
relationship: is_enantiomer_of CHEBI:36124
is_a: CHEBI:26493

[Term]
id: CHEBI:17947
name: 3-dehydroquinic acid
alt_id: CHEBI:19997
alt_id: CHEBI:1487
synonym: "rel-(1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Dehydroquinic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVMWZWGZRAXUBK-QTXVUVKODO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00944 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:32364
relationship: has_functional_parent CHEBI:17521

[Term]
id: CHEBI:18013
name: O-feruloylquinic acid
alt_id: CHEBI:7685
alt_id: CHEBI:12691
alt_id: CHEBI:21954
relationship: has_functional_parent CHEBI:17521

[Term]
id: CHEBI:16384
name: trans-5-O-caffeoyl-D-quinic acid
alt_id: CHEBI:521402
alt_id: CHEBI:27064
alt_id: CHEBI:10717
alt_id: CHEBI:12867
alt_id: CHEBI:31333
synonym: "(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Caffeoyl quinic acid" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWVRJTMFETXNAD-VOFTTZBZDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12209 "KEGG COMPOUND"
xref: KEGG COMPOUND:202650-88-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17521


[Term]
id: CHEBI:15937
name: trans-5-O-(4-coumaroyl)-D-quinic acid
alt_id: CHEBI:10716
alt_id: CHEBI:32351
alt_id: CHEBI:12866
alt_id: CHEBI:27063
alt_id: CHEBI:147161
synonym: "(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-5-O-(4-Coumaroyl)-D-quinate" EXACT [KEGG COMPOUND:]
synonym: "p-Coumaroyl quinic acid" EXACT [KEGG COMPOUND:]
synonym: "trans-5-O-(4-coumaroyl)-D-quinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMRSEYFENKXDIS-YKRSLBJMDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12208 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17521


[Term]
id: CHEBI:36124
name: (+)-quinic acid
alt_id: CHEBI:584257
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAWZDTNXLSGCEK-NDYINWRDDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2212410 "Beilstein Registry Number"
is_a: CHEBI:26493
relationship: is_enantiomer_of CHEBI:17521

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRZBCHWVBQOTNZ-NTHBSZPCDD" EXACT InChIKey [ChEBI:]
xref: ChEMBL:18029179 "PubMed citation"
xref: Beilstein:7399519 "Beilstein Registry Number"
is_a: CHEBI:36123

[Term]
id: CHEBI:18402
name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
alt_id: CHEBI:20219
alt_id: CHEBI:1698
alt_id: CHEBI:11898
alt_id: CHEBI:11897
alt_id: CHEBI:20220
def: "A 12alpha-hydroxy steroid that has formula C27H46O5." []
synonym: "3,7,12-trihydroxycholestan-26-oic acid" EXACT [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-oic acid" EXACT [ChemIDplus:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate" EXACT [ChEBI:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oate" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanate" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-OBPDIXJBDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:547-98-8 "CAS Registry Number"
xref: Beilstein:5384623 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04030001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04722 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-NSPDLRQYDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3224559 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNWPIIOQKZNXBB-VFWBJVTADF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3224558 "Beilstein Registry Number"
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 that has formula C48H80N7O20P3S." []
synonym: "S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl)-coenzyme A" EXACT [JCBN:]
synonym: "3,7,12-Trihydroxy-5beta-cholestanoyl-CoA" EXACT [ChemIDplus:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-" EXACT [ChemIDplus:]
synonym: "Thca-CoA" EXACT [ChemIDplus:]
synonym: "3,7,12-Trihydroxycholestan-26-oyl-coa" EXACT [ChemIDplus:]
synonym: "S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate" EXACT [ChemIDplus:]
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" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-51,64-65,67,69H,49H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-NOXHJEMLDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:57458-60-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04760 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18402
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 that has formula C48H80N7O20P3S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-51,64-65,67,69H,49H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-IMVSMLLQDM" EXACT 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 that has formula C48H80N7O20P3S." []
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)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-51,64-65,67,69H,49H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNYDLIUNNOCPHG-LZQLABJADA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15613 "KEGG COMPOUND"
xref: Beilstein:8185530 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQFZKTIHSICSPG-UYWWFHTRDL" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNKAANHOVFZAMR-BGGKNDAXCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2573887 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36096
is_a: CHEBI:35868

[Term]
id: CHEBI:28169
name: 2-hydroxycyclohexane-1-carbonyl-CoA
alt_id: CHEBI:19635
alt_id: CHEBI:1153
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-CoA" EXACT [UM-BBD:]
synonym: "2-Hydroxycyclohexane-1-carbonyl-CoA" EXACT [UM-BBD:]
synonym: "2-Hydroxycyclohexanecarbonyl-CoA" EXACT [UM-BBD:]
synonym: "2-Hydroxycyclohexane-1-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIFANTIHESWSAR-SIFOAMKQDW" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0216 "UM-BBD compID"
xref: KEGG COMPOUND:C09812 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28557
relationship: has_functional_parent CHEBI:37377

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYINPIFJBYJQKQ-XWKXFZRBCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2720185 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36096
is_a: CHEBI:35868

[Term]
id: CHEBI:29473
name: 2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-CoA
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" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHSFKYBKMYLOCI-DYQAHWKZDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11934 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28557
relationship: has_functional_parent CHEBI:37379

[Term]
id: CHEBI:24654
name: hydroxy fatty acid
is_a: CHEBI:35868

[Term]
id: CHEBI:24684
name: hydroxybutyric acid
synonym: "hydroxybutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24654

[Term]
id: CHEBI:10615
name: omega-hydroxy fatty acid
is_a: CHEBI:24654

[Term]
id: CHEBI:10283
name: alpha-hydroxy fatty acid
is_a: CHEBI:24654

[Term]
id: CHEBI:50452
name: 6-hydroxy-3-isopropenylheptanoic acid
def: "A hydroxy fatty acid that has formula C10H18O3." []
synonym: "6-hydroxy-3-(1-methylethenyl)heptanoic acid" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQYDFAGFKCSWGI-XWKXFZRBCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24654

[Term]
id: CHEBI:59270
name: 2-hydroxymyristic acid
synonym: "CCCCCCCCCCCCC(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYZJYKOZGGEXSX-WYUMXYHSCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24654

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCVJTZAENNGXTM-IGSRFUDHDA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030062 "LIPID MAPS instance"
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:35868
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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 that has formula C48H80N7O20P3S." []
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-cholestanoyl-CoA" EXACT [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(C)C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C49H82N7O20P3S/c1-26(29-9-10-30-36-31(13-15-48(29,30)6)49(7)16-12-28(57)20-47(49,5)21-33(36)59)8-11-32(58)27(2)45(64)80-19-18-51-35(60)14-17-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-34-39(75-77(65,66)67)38(61)44(74-34)56-25-55-37-41(50)53-24-54-42(37)56/h24-34,36,38-40,44,57-59,61-62H,8-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t26-,27?,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRSSOAIWOXYXBQ-JOLZQOAUDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05448 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:48736
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAYYTQMQTAKHRM-OOMIOMJNDR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030067 "LIPID MAPS instance"
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
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-51,65-66,68,70H,49H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXHZOQNODUPJKC-DGSAZOOVDV" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C15614 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:48742
is_a: CHEBI:27458

[Term]
id: CHEBI:18446
name: (+)-cucurbic acid
def: "A hydroxy monocarboxylic acid that has formula C12H20O3." []
synonym: "(3R,6S,7S)-cucurbic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYSGIJUGUGJIPS-RAHWAYJBDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:5477675 "Beilstein Registry Number"
xref: KEGG COMPOUND:58240-50-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08482 "KEGG COMPOUND"
relationship: has_role CHEBI:24937
is_a: CHEBI:35868
relationship: has_functional_parent CHEBI:18292

[Term]
id: CHEBI:20719
name: 6-epi-7-isocucurbic acid
relationship: has_role CHEBI:24937
is_a: CHEBI:35868

[Term]
id: CHEBI:15566
name: (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid
alt_id: CHEBI:18516
alt_id: CHEBI:164
alt_id: CHEBI:10831
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 [ChEBI:]
synonym: "(1S,3R,4S)-3,4-Dihydroxycyclohexane-1-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "(1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid" EXACT [UniProt:]
synonym: "C7H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTPROPUVXIZJPL-DSOIKSMVDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04687 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36096
relationship: is_conjugate_acid_of CHEBI:57413
is_a: CHEBI:35868

[Term]
id: CHEBI:35871
name: oxo monocarboxylic acid
synonym: "oxo monocarboxylic acids" EXACT [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:19736
alt_id: CHEBI:1238
alt_id: CHEBI:13195
alt_id: CHEBI:11634
alt_id: CHEBI:35909
synonym: "2-oxo monocarboxylic acids" EXACT [ChEBI:]
synonym: "2-oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo acid" EXACT [KEGG COMPOUND:]
synonym: "2-oxo acid" EXACT [UniProt:]
synonym: "C2HO3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00161 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPJMAJLPWRBNBU-FZOZFQFYCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:6855826 "Beilstein Registry Number"
is_a: CHEBI:35910


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNOPJXBPONYBLB-QDQILVOLCI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA01020277 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04181 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "3-Oxo acid" EXACT [KEGG COMPOUND:]
synonym: "3-oxo acid" EXACT [UniProt:]
synonym: "C3H2O3R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01656 "KEGG COMPOUND"
is_a: CHEBI:35871

[Term]
id: CHEBI:52046
name: 7-methyl-3-oxooct-6-enoic acid
def: "A 3-oxo monocarboxylic acid that has formula C9H14O3." []
synonym: "7-methyl-3-oxo-6-octenoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H14O3/c1-7(2)4-3-5-8(10)6-9(11)12/h4H,3,5-6H2,1-2H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWAVSMHUXDEREV-WXRBYKJCCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1768618 "Beilstein Registry Number"
is_a: CHEBI:47881

[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" EXACT [ChemIDplus:]
synonym: "benzoylacetic acid" EXACT [ChEBI:]
synonym: "3-oxo-3-phenylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXUIDZOMTRMIOE-WXRBYKJCCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:614-20-0 "CAS Registry Number"
xref: Gmelin:2058740 "Gmelin Registry Number"
xref: Beilstein:2207336 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07114 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:22731
is_a: CHEBI:47881

[Term]
id: CHEBI:35950
name: 4-oxo monocarboxylic acid
synonym: "4-oxo monocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:31599
name: fenbufen
alt_id: CHEBI:116456
def: "A 4-oxo monocarboxylic acid that has formula C16H14O3." []
synonym: "4-biphenyl-4-yl-4-oxobutanoic acid" EXACT [ChEBI:]
synonym: "4-[1,1'-biphenyl-4-yl]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-biphenylylcarbonyl)propionic acid" EXACT [ChemIDplus:]
synonym: "gamma-oxo(1,1'-biphenyl)-4-butanoic acid" EXACT [ChemIDplus:]
synonym: "4-(4-biphenylyl)-4-oxobutyric acid" EXACT [ChemIDplus:]
synonym: "Fenbufen" EXACT [KEGG DRUG:]
synonym: "3-(4-phenylbenzoyl)propionic acid" EXACT [ChemIDplus:]
synonym: "C16H14O3" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPAKPRAICRBAOD-GPQMBLKYCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2378560 "Beilstein Registry Number"
xref: ChemIDplus:36330-85-5 "CAS Registry Number"
xref: KEGG DRUG:D01344 "KEGG DRUG"
relationship: has_role CHEBI:35475
is_a: CHEBI:22888
is_a: CHEBI:35950

[Term]
id: CHEBI:35951
name: dioxo monocarboxylic acids
is_a: CHEBI:35871

[Term]
id: CHEBI:2424
name: acetylpyruvic acid
alt_id: CHEBI:166051
def: "A dioxo monocarboxylic acid that has formula C5H6O4." []
synonym: "Acetylpyruvate" EXACT [KEGG COMPOUND:]
synonym: "2,4-dioxopentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dioxovaleric acid" EXACT [ChemIDplus:]
synonym: "C5H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNRQTHVKJQUDDF-FZOZFQFYCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1759444 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02132 "KEGG COMPOUND"
xref: ChemIDplus:5699-58-1 "CAS Registry Number"
is_a: CHEBI:35951
relationship: is_conjugate_acid_of CHEBI:15360

[Term]
id: CHEBI:16558
name: triacetic acid
alt_id: CHEBI:15253
alt_id: CHEBI:9659
def: "A dioxo monocarboxylic acid that has formula C6H8O4." []
synonym: "3,5-dioxohexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "triacetic acid" EXACT [UniProt:]
synonym: "Triacetate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CC(=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILJSQTXMGCGYMG-BGGKNDAXCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-49-0 "CAS Registry Number"
xref: Beilstein:1761209 "Beilstein Registry Number"
xref: KEGG COMPOUND:2140-49-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01757 "KEGG COMPOUND"
is_a: CHEBI:35951


[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" EXACT [ChemIDplus:]
synonym: "Trimellic acid 1,2-anhydride" EXACT [ChemIDplus:]
synonym: "1,3-Dioxo-5-phthalancarboxylic acid" EXACT [ChemIDplus:]
synonym: "Anhydrotrimellitic acid" EXACT [ChemIDplus:]
synonym: "Trimellitic acid anhydride" EXACT [ChemIDplus:]
synonym: "1,2,4-Benzenetricarboxylic acid 1,2-anhydride" EXACT [ChemIDplus:]
synonym: "Anhydrotrimellic acid" EXACT [ChemIDplus:]
synonym: "Trimellitic acid 1,2-anhydride" EXACT [ChemIDplus:]
synonym: "1,3-dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4-Benzenetricarboxylic acid anhydride" EXACT [ChemIDplus:]
synonym: "Benzene-1,2,4-tricarboxylic-1,2-anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "Trimellitic anhydride" EXACT [ChemIDplus:]
synonym: "1,2,4-Benzenetricarboxylic acid, cyclic 1,2-anhydride" EXACT [ChemIDplus:]
synonym: "1,3-Dihydro-1,3-dioxo-5-isobenzofurancarboxylic acid" EXACT [ChemIDplus:]
synonym: "4-Carboxyphthalic anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "Trimellitic acid cyclic 1,2-anhydride" EXACT [ChemIDplus:]
synonym: "TMA" RELATED [NIST Chemistry WebBook:]
synonym: "TMAN" EXACT [NIST Chemistry WebBook:]
synonym: "C9H4O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2C(=O)OC(=O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRPWOOOHEPICQU-KZFATGLACL" EXACT InChIKey [ChEBI:]
xref: Gmelin:397507 "Gmelin Registry Number"
xref: CiteXplore:11260158 "PubMed citation"
xref: CiteXplore:18775882 "PubMed citation"
xref: CiteXplore:1447476 "PubMed citation"
xref: CiteXplore:6643876 "PubMed citation"
xref: ChemIDplus:552-30-7 "CAS Registry Number"
xref: Beilstein:9394 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:552-30-7 "CAS Registry Number"
xref: CiteXplore:15588915 "PubMed citation"
xref: CiteXplore:6775023 "PubMed citation"
xref: CiteXplore:6643875 "PubMed citation"
is_a: CHEBI:36609
is_a: CHEBI:35951
relationship: has_role CHEBI:53000
is_a: CHEBI:38831
relationship: has_functional_parent CHEBI:36605

[Term]
id: CHEBI:35952
name: 5-oxo monocarboxylic acid
synonym: "5-oxo monocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:35960
name: 6-oxo monocarboxylic acid
synonym: "6-oxo monocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:35871

[Term]
id: CHEBI:35983
name: 7-oxo monocarboxylic acid
synonym: "7-oxo monocarboxylic acids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKEITMNFEJHFCX-AHJVKDIFDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:114127-17-2 "CAS Registry Number"
xref: Beilstein:2386556 "Beilstein Registry Number"
is_a: CHEBI:35983

[Term]
id: CHEBI:39158
name: (R)-trichostatic acid
def: "A trichostatic acid that has formula C17H21NO3." []
synonym: "(+)-Trichostatsaeure" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKEITMNFEJHFCX-LZDVWINRDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:6893749 "Beilstein Registry Number"
xref: Beilstein:5284073 "Beilstein Registry Number"
is_a: CHEBI:39157
relationship: is_enantiomer_of CHEBI:39159

[Term]
id: CHEBI:39159
name: (S)-trichostatic acid
def: "A trichostatic acid that has formula C17H21NO3." []
synonym: "(-)-trichostatic acid" EXACT [ChEBI:]
synonym: "(-)-Trichostatsaeure" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKEITMNFEJHFCX-XJLDGSLXDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5284074 "Beilstein Registry Number"
is_a: CHEBI:39157
relationship: is_enantiomer_of CHEBI:39158

[Term]
id: CHEBI:36553
name: trioxo monocarboxylic acid
synonym: "trioxo monocarboxylic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAKFRAZWNDUNDE-WXRBYKJCCB" EXACT 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" EXACT [ChEBI:]
synonym: "2-ketocyclohexanecarboxylic acid" EXACT [ChEBI:]
synonym: "2-oxocyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=POROIMOHDIEBBO-BGGKNDAXCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:774819 "Beilstein Registry Number"
is_a: CHEBI:35871
relationship: has_functional_parent CHEBI:36096

[Term]
id: CHEBI:27664
name: 2-oxocyclohexane-1-carbonyl-CoA
alt_id: CHEBI:19670
alt_id: CHEBI:1181
synonym: "2-oxocyclohexanecarboxyl-CoA" EXACT [UM-BBD:]
synonym: "2-ketocyclohexanecarbonyl-CoA" EXACT [UM-BBD:]
synonym: "2-oxocyclohexanecarbonyl-CoA" EXACT [UM-BBD:]
synonym: "2-oxocyclohexane-1-carboxyl-CoA" EXACT [UM-BBD:]
synonym: "2-Ketocyclohexane-1-carbonyl-CoA" EXACT [UM-BBD:]
synonym: "2-ketocyclohexanecarboxyl-CoA" EXACT [UM-BBD:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGLNPJARTQOCKR-YRXPDTFUDO" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0217 "UM-BBD compID"
xref: KEGG COMPOUND:C09813 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28557
relationship: has_functional_parent CHEBI:37375

[Term]
id: CHEBI:18292
name: jasmonic acid
alt_id: CHEBI:18487
alt_id: CHEBI:14486
alt_id: CHEBI:95
alt_id: CHEBI:603291
def: "An oxo monocarboxylic acid that has formula C12H18O3." []
synonym: "2-{(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl}acetate" EXACT [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" EXACT [LIPID MAPS:]
synonym: "(1R,2R)-3-oxo-2-(2Z)-2-penten-ylcyclopentanacetic acid" EXACT [ChEBI:]
synonym: "(-)-jasmonic acid" EXACT [ChEBI:]
synonym: "(-)-Jasmonic acid" EXACT [KEGG COMPOUND:]
synonym: "Jasmonic acid" EXACT [KEGG COMPOUND:]
synonym: "Jasmonate" EXACT [KEGG COMPOUND:]
synonym: "C12H18O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNJFBWYDHIGLCU-JXYCJCKWDR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA02020001 "LIPID MAPS instance"
xref: ChemIDplus:6894-38-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08491 "KEGG COMPOUND"
xref: KEGG COMPOUND:6894-38-8 "CAS Registry Number"
is_a: CHEBI:35871
relationship: is_conjugate_acid_of CHEBI:58431
relationship: has_role CHEBI:24937

[Term]
id: CHEBI:37420
name: 12-hydroxyjasmonic acid
def: "An oxo carboxylic acid that has formula C12H18O4." []
synonym: "(-)-12-hydroxyjasmonic acid" EXACT [ChEBI:]
synonym: "(1R,2R)-12-hydroxyjasmonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZGFUGXQKMEMOO-AURVJVOIDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5002681 "Beilstein Registry Number"
xref: Beilstein:5334635 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18292
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUTMEENBPQXSKZ-RDPRTLAJDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:120399-24-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08558 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37420
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJPORBFEYXKGKA-ILHSKDJRDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:6970652 "Beilstein Registry Number"
is_a: CHEBI:25754
relationship: has_functional_parent CHEBI:18292
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPYZJXJBZOQDGA-CYPMRGAXDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6985377 "Beilstein Registry Number"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:38152

[Term]
id: CHEBI:52464
name: jasmonate ester
alt_id: CHEBI:50757
alt_id: CHEBI:24935
synonym: "jasmonate ester" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:18292

[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" EXACT [ChEBI:]
synonym: "methyl (-)-jasmonate" EXACT [ChEBI:]
synonym: "Methyl jasmonate" EXACT [KEGG COMPOUND:]
synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEWDNTWNSAZUDX-WQMVXFAEBM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA02020010 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11512 "KEGG COMPOUND"
xref: KEGG COMPOUND:1211-29-6 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(3R,7S)-Methyl jasmonate" EXACT [ChEBI:]
synonym: "(+)-7-isojasmonic acid methyl ester" EXACT [ChEBI:]
synonym: "(1R,2S)-Methyl jasmonate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEWDNTWNSAZUDX-KWKBKKAHBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4232547 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "3,5-Dichloro-2,5-dihydro-2-oxofuran-5-acetate" EXACT [KEGG COMPOUND:]
synonym: "2,4-Dichloro-2,5-dihydro-5-oxofuran-2-acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNYNGUYSDYOCLB-BGGKNDAXCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04625 "KEGG COMPOUND"
is_a: CHEBI:36683

is_a: CHEBI:23730

[Term]
id: CHEBI:17337
name: 2-chloro-5-oxo-2,5-dihydro-2-furylacetic 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" EXACT [ChEBI:]
synonym: "2-chloro-5-oxo-2,5-dihydrofuran-2-acetate" EXACT [ChEBI:]
synonym: "2-chloro-5-oxo-2,5-dihydro-2-furylacetic acid" EXACT [UniProt:]
synonym: "5-Chloro-2,5-dihydro-2-oxofuran-5-acetate" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-2,5-dihydro-5-oxofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1(Cl)OC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGZZDRVKIXVYEI-FZOZFQFYCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04522 "KEGG COMPOUND"
is_a: CHEBI:36683

is_a: CHEBI:23730

[Term]
id: CHEBI:18080
name: 5-oxo-2,5-dihydro-2-furylacetic acid
alt_id: CHEBI:934
alt_id: CHEBI:12150
alt_id: CHEBI:11450
alt_id: CHEBI:19379
def: "A 5-oxo-2-furylacetic acid that has formula C6H6O4." []
synonym: "(5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxo-2,5-dihydrofuran-5-acetate" EXACT [KEGG COMPOUND:]
synonym: "2,5-Dihydro-5-oxofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "Muconolactone" EXACT [KEGG COMPOUND:]
synonym: "5-Oxo-2,5-dihydrofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "4-Carboxymethyl-4-hydroxyisocrotonolactone" EXACT [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1OC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-QDQILVOLCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:114448 "Beilstein Registry Number"
xref: Beilstein:81229 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04105 "KEGG COMPOUND"
xref: KEGG COMPOUND:6666-46-2 "CAS Registry Number"
xref: ChemIDplus:6666-46-2 "CAS Registry Number"

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" EXACT [UniProt:]
synonym: "[(2S)-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Muconolactone" EXACT [KEGG COMPOUND:]
synonym: "(S)-5-Oxo-2,5-dihydrofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[C@@H]1OC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-HWFVJUDGDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:81227 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14610 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:48069
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPEKPJGPWNSAAV-XWEZEGGSDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:81228 "Beilstein Registry Number"
is_a: CHEBI:18080
relationship: is_enantiomer_of CHEBI:48068

[Term]
id: CHEBI:16993
name: 2-(carboxymethyl)-5-oxo-2,5-dihydro-2-furoic acid
alt_id: CHEBI:1033
alt_id: CHEBI:19491
alt_id: CHEBI:19493
alt_id: CHEBI:11534
def: "A furoic acid that has formula C7H6O6." []
synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carboxymuconolactone" EXACT [ChemIDplus:]
synonym: "2-carboxy-2,5-dihydro-5-oxo-2-furanacetic acid" EXACT [ChemIDplus:]
synonym: "4-Carboxymuconolactone" EXACT [KEGG COMPOUND:]
synonym: "5-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" EXACT [KEGG COMPOUND:]
synonym: "2-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "gamma-Carboxymuconolactone" EXACT [KEGG COMPOUND:]
synonym: "gamma-carboxymuconolactone" EXACT [ChEBI:]
synonym: "4-carboxymuconolactone" EXACT [ChEBI:]
synonym: "5-carboxy-2,5-dihydro-2-oxofuran-5-acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/f/h8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCUIDTZCMREHG-CLBBIOQLCU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01278 "KEGG COMPOUND"
xref: ChemIDplus:13249-46-2 "CAS Registry Number"
xref: Beilstein:1373472 "Beilstein Registry Number"
is_a: CHEBI:36055

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCUIDTZCMREHG-XMTVGWQGDS" EXACT 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:1464
alt_id: CHEBI:11759
alt_id: CHEBI:19971
def: "A furoic acid that has formula C7H6O6." []
synonym: "2-(carboxymethyl)-5-oxo-2,5-dihydrofuran-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Carboxy-2,5-dihydro-5-oxofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "4-Carboxy-2,5-dihydro-2-oxofuran-5-acetate" EXACT [KEGG COMPOUND:]
synonym: "3-carboxy-2,5-dihydro-5-oxofuran-2-acetic acid" EXACT [UniProt:]
synonym: "4-carboxy-2,5-dihydro-2-oxofuran-5-acetate" EXACT [ChEBI:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1OC(=O)C=C1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/f/h8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPUXSMUBBURPLF-CLBBIOQLCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04553 "KEGG COMPOUND"
is_a: CHEBI:36055

is_a: CHEBI:23730

[Term]
id: CHEBI:18267
name: 5-oxo-4,5-dihydro-2-furylacetic acid
alt_id: CHEBI:11923
alt_id: CHEBI:1239
alt_id: CHEBI:20269
alt_id: CHEBI:11871
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" EXACT [KEGG COMPOUND:]
synonym: "2-Oxo-2,3-dihydrofuran-5-acetate" EXACT [KEGG COMPOUND:]
synonym: "4,5-Dihydro-5-oxofuran-2-acetate" EXACT [KEGG COMPOUND:]
synonym: "3-Oxoadipate enol-lactone" EXACT [KEGG COMPOUND:]
synonym: "5-oxo-4,5-dihydrofuran-2-acetate" EXACT [ChEBI:]
synonym: "3-oxoadipate enol-lactone" EXACT [ChEBI:]
synonym: "C6H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1=CCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPEHSARSWGDCEX-QDQILVOLCT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03586 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRAFSMMGYHQWKC-BVBTXPNWCO" EXACT 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:20448
alt_id: CHEBI:11971
alt_id: CHEBI:1799
alt_id: CHEBI:20329
def: "A 5-oxo-2-furylacetic acid that has formula C7H8O4." []
synonym: "5-carboxymethyl-5-methylfuran-2(5H)-one" EXACT [ChEBI:]
synonym: "(2-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methylmuconolactone" EXACT [ChEBI:]
synonym: "4-carboxymethyl-4-methylbut-2-en-1,4-olide" EXACT [UniProt:]
synonym: "4-Methylmuconolactone" EXACT [KEGG COMPOUND:]
synonym: "4-Carboxymethyl-4-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:]
synonym: "4-methylmuconolactone" EXACT [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(CC(O)=O)OC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIKLRROSHXQNFN-FZOZFQFYCT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0209 "UM-BBD compID"
xref: KEGG COMPOUND:C04559 "KEGG COMPOUND"
is_a: CHEBI:23730


[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 that has formula C7H8O4." []
synonym: "(3-methyl-5-oxo-2,5-dihydrofuran-2-yl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-carboxymethyl-4-methylfuran-2(5H)-one" EXACT [ChEBI:]
synonym: "4-carboxymethyl-3-methylbut-2-en-1,4-olide" EXACT [UniProt:]
synonym: "3-Methylmuconolactone" EXACT [KEGG COMPOUND:]
synonym: "4-Carboxymethyl-3-methylbut-2-en-1,4-olide" EXACT [KEGG COMPOUND:]
synonym: "3-methylmuconolactone" EXACT [ChEBI:]
synonym: "C7H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC(=O)OC1CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXEVIPDDAUJTCF-FZOZFQFYCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04558 "KEGG COMPOUND"
is_a: CHEBI:23730


[Term]
id: CHEBI:39455
name: unoprostone
def: "An oxo monocarboxylic acid that has formula C22H38O5." []
synonym: "(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "Unoprostone" EXACT [ChemIDplus:]
synonym: "13,14-dihydro-15-keto-20-ethyl PGF2alpha" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVHAZVBUYQMHBC-APLIMJGADJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9363775 "Beilstein Registry Number"
xref: ChemIDplus:120373-36-6 "CAS Registry Number"
is_a: CHEBI:35871

[Term]
id: CHEBI:31731
name: isopropyl unoprostone
synonym: "Isopropyl unoprostone" EXACT [ChemIDplus:]
synonym: "Rescula" EXACT [ChemIDplus:]
synonym: "propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoate" EXACT [IUPAC:]
synonym: "isopropyl (5Z,9alpha,11alpha)-9,11-dihydroxy-15-oxo-20a,20b-dihomoprost-5-en-1-oate" EXACT IUPAC_NAME [IUPAC:]
synonym: "UF 021" EXACT [ChemIDplus:]
synonym: "unoprostone isopropyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXUPXHKCPIKWLR-JHUOEJJVBV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01452 "KEGG DRUG"
xref: ChemIDplus:120373-24-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:39455
relationship: has_role CHEBI:39456

[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" EXACT [ChEBI:]
synonym: "C12H20O4" RELATED FORMULA [ChEBI:]
synonym: "OCCCCC[C@@H]1[C@H](CCC1=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXFKEAKOXUOQGN-VIFFNPKKDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6970710 "Beilstein Registry Number"
is_a: CHEBI:23747
is_a: CHEBI:35871

[Term]
id: CHEBI:19208
name: 1R-(1alpha,2alpha(Z))-tuberonic acid
relationship: has_role CHEBI:24937
is_a: CHEBI:35871

[Term]
id: CHEBI:20149
name: 3-oxo-2-(cis-2'pentenyl)-cyclopentane-1-octanoic acid
relationship: has_role CHEBI:24937
is_a: CHEBI:35871

[Term]
id: CHEBI:24936
name: jasmonic acid conjugate
relationship: has_role CHEBI:24937
is_a: CHEBI:35871

[Term]
id: CHEBI:23747
name: dihydrojasmonic acid
relationship: has_role CHEBI:24937
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" EXACT [ChEBI:]
synonym: "C12H20O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@H]1[C@@H](CCC1=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQEYTAGBXNEUQL-JWNRWAAQDL" EXACT 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" EXACT [ChEBI:]
synonym: "2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQEYTAGBXNEUQL-GVZXSPGEDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2726137 "Beilstein Registry Number"
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:52871
name: dioxo monocarboxylic acid
is_a: CHEBI:35871

[Term]
id: CHEBI:23931
name: epoxy monocarboxylic acid
def: "Monocarboxylic acids containing at least one epoxy group." []
synonym: "epoxy monocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:36055
name: furoic acid
synonym: "furoic acids" EXACT [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 that has formula C5H4O3." []
synonym: "alpha-furoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-carboxyfuran" EXACT [NIST Chemistry WebBook:]
synonym: "2-furoic acid" EXACT [IUPAC:]
synonym: "furan-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-furancarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Furancarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Pyromucic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Furoic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccco1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMNDYUVBFMFKNZ-BRMMOCHJCT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:88-14-2 "CAS Registry Number"
xref: ChemIDplus:88-14-2 "CAS Registry Number"
xref: Beilstein:110149 "Beilstein Registry Number"
xref: Gmelin:3056 "Gmelin Registry Number"
xref: KEGG COMPOUND:88-14-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01546 "KEGG COMPOUND"
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIKOXWXMCPEVLL-ZPUOUCSUDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00845 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: has_functional_parent CHEBI:30845
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:22017
alt_id: CHEBI:12736
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" EXACT [KEGG COMPOUND:]
synonym: "S-(5-hydroxy-2-furoyl)-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,40-41,43,45H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDJHMFITFRNMIE-OKWBOVOGDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03724 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15474
relationship: is_conjugate_acid_of CHEBI:57365
is_a: CHEBI:15346

[Term]
id: CHEBI:50856
name: 2-furoate ester
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:30845

[Term]
id: CHEBI:47564
name: mometasone furoate
alt_id: CHEBI:287696
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" EXACT [ChEBI:]
synonym: "MOMETASONE FUROATE" EXACT [MSDchem:]
synonym: "C27H30Cl2O6" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:83919-23-7 "CAS Registry Number"
xref: Beilstein:4340538 "Beilstein Registry Number"
xref: Patent:EP57401 "Patent"
xref: MSDchem:MOF "MSDchem"
xref: DrugBank:DB00764 "DrugBank"
xref: Patent:US4472393 "Patent"
relationship: has_functional_parent CHEBI:6970
is_a: CHEBI:50856
relationship: has_role CHEBI:35472
relationship: has_role CHEBI:50857

[Term]
id: CHEBI:30846
name: 3-furoic acid
def: "A furoic acid that has formula C5H4O3." []
synonym: "3-furancarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "3-furoic acid" EXACT [IUPAC:]
synonym: "furan-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxyfuran" EXACT [ChEBI:]
synonym: "C5H4O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccoc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHCCAYCGZOLTEU-BRMMOCHJCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:488-93-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:488-93-7 "CAS Registry Number"
xref: Beilstein:108638 "Beilstein Registry Number"
xref: Gmelin:675135 "Gmelin Registry Number"
is_a: CHEBI:36055
relationship: is_conjugate_acid_of CHEBI:30847

[Term]
id: CHEBI:433309
name: 5-(2,5-dichlorophenyl)furan-2-carboxylic acid
alt_id: CHEBI:47408
is_a: CHEBI:36055
is_a: CHEBI:36683

[Term]
id: CHEBI:36096
name: cyclohexanecarboxylic acid
alt_id: CHEBI:4012
alt_id: CHEBI:36082
alt_id: CHEBI:23477
def: "A monocarboxylic acid that has formula C7H12O2." []
synonym: "cyclohexanoic acid" EXACT [ChemIDplus:]
synonym: "cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohexylmethanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "carboxycyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "cyclohexylformic acid" EXACT [ChemIDplus:]
synonym: "Cyclohexancarbonsaeure" EXACT [ChEBI:]
synonym: "cyclohexylcarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Cyclohexane-1-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "Hexahydrobenzoic acid" EXACT [KEGG COMPOUND:]
synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZNMSOFKMUBTKW-FZOZFQFYCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:970529 "Beilstein Registry Number"
xref: ChemIDplus:98-89-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:98-89-5 "CAS Registry Number"
xref: Gmelin:50010 "Gmelin Registry Number"
xref: KEGG COMPOUND:98-89-5 "CAS Registry Number"
xref: KEGG COMPOUND:C09822 "KEGG COMPOUND"
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
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" EXACT [ChemIDplus:]
synonym: "Cyclohexanecarboxyl-coa" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-cyclohexanecarboxylate" EXACT [ChemIDplus:]
synonym: "Cyclohexane-1-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,41-42,44,46H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRSKGVRHSLILFG-RVXHXRGRDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5960-12-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09823 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:36096
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28011
name: 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA
alt_id: CHEBI:20746
alt_id: CHEBI:2227
synonym: "6-Oxo-2-hydroxycyclohexanecarboxyl-CoA" EXACT [UM-BBD:]
synonym: "6-Oxo-2-hydroxycyclohexane-1-carbonyl-CoA" EXACT [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: "6-Oxo-2-hydroxycyclohexanecarbonyl-CoA" EXACT [UM-BBD:]
synonym: "6-Oxo-2-hydroxycyclohexane-1-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,43-44,46,48H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJOIUADEGVEIA-DMKKBCTIDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0232 "UM-BBD compID"
xref: KEGG COMPOUND:C09825 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28557

[Term]
id: CHEBI:28576
name: 2,6-dihydroxycyclohexane-1-carbonyl-CoA
alt_id: CHEBI:19399
alt_id: CHEBI:951
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-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,43-44,46,48H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDVOAQDDLQQSLO-ROAOYUFGDY" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0231 "UM-BBD compID"
xref: KEGG COMPOUND:C09824 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28557

[Term]
id: CHEBI:29489
name: 4-isopropenyl-2-oxocyclohexane-1-carbonyl-CoA
synonym: "4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTPWRCREAVUAOI-CWTYACEGDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11935 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28557

[Term]
id: CHEBI:48669
name: tranexamic acid
alt_id: CHEBI:40715
alt_id: CHEBI:48421
alt_id: CHEBI:32252
alt_id: CHEBI:173547
def: "A monocarboxylic acid that has formula C8H15NO2." []
synonym: "trans-Amcha" EXACT [DrugBank:]
synonym: "Cyklokapron" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "trans-Tranexamic acid" EXACT [DrugBank:]
synonym: "acido tranexamico" EXACT INN [ChemIDplus:]
synonym: "Tranexamsaeure" EXACT [ChemIDplus:]
synonym: "tranexmic acid" EXACT [DrugBank:]
synonym: "Tranexamic acid" EXACT [KEGG DRUG:]
synonym: "tranexamic acid" RELATED INN [ChemIDplus:]
synonym: "Trans AMCHA" EXACT [DrugBank:]
synonym: "acidum tranexamicum" EXACT INN [ChemIDplus:]
synonym: "trans-4-(aminomethyl)cyclohexanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide tranexamique" EXACT INN [ChemIDplus:]
synonym: "Tranhexamic acid" EXACT [DrugBank:]
synonym: "TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CARBOXYLIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7-/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYDJEQRTZSCIOI-DWWKIQHVDU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01136 "KEGG DRUG"
xref: Patent:US3499925 "Patent"
xref: Patent:NL6503605 "Patent"
xref: DrugBank:DB00302 "DrugBank"
xref: Beilstein:2207452 "Beilstein Registry Number"
xref: MSDchem:AMH "MSDchem"
xref: ChemIDplus:1197-18-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36096
relationship: has_role CHEBI:48675
relationship: has_role CHEBI:50248
is_a: CHEBI:25384

[Term]
id: CHEBI:50754
name: cyclohexanecarboxylate ester
synonym: "cyclohexanecarboxylate esters" EXACT [ChEBI:]
synonym: "cyclohexanecarboxylate ester" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:36096

[Term]
id: CHEBI:23084
name: cetraxates
relationship: has_role CHEBI:23888
is_a: CHEBI:50754
is_a: CHEBI:26004

[Term]
id: CHEBI:16487
name: benzyl cetraxate
alt_id: CHEBI:23083
alt_id: CHEBI:13958
alt_id: CHEBI:3564
def: "A cetraxate that has formula C24H29NO4." []
synonym: "4-(3-benzyloxy-3-oxopropyl)phenyl (1r,4r)-4-(aminomethyl)cyclohexanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyl cetraxate" EXACT [UniProt:]
synonym: "Cetraxate benzyl ester" EXACT [KEGG COMPOUND:]
synonym: "C24H29NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPWHBGUXJFSETQ-XUTJKUGGBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2789690 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03256 "KEGG COMPOUND"
is_a: CHEBI:33308

is_a: CHEBI:23084

[Term]
id: CHEBI:17340
name: cetraxate
alt_id: CHEBI:23082
alt_id: CHEBI:3563
alt_id: CHEBI:13957
def: "A cetraxate that has formula C17H23NO4." []
synonym: "3-[4-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "p-hydroxyhydrocinnamic acid trans-(4-aminomethyl)cyclohexanecarboxylate" EXACT [ChemIDplus:]
synonym: "Cetraxate" EXACT [KEGG COMPOUND:]
synonym: "cetraxate" EXACT [UniProt:]
synonym: "C17H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHRSHSOEWXUORL-ZPXXOTQDDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2820321 "Beilstein Registry Number"
xref: ChemIDplus:34675-84-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01564 "KEGG COMPOUND"
is_a: CHEBI:23084

[Term]
id: CHEBI:26148
name: piperidinemonocarboxylic acid
synonym: "piperidinemonocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:25384

[Term]
id: CHEBI:30912
name: 1-piperideine-2-carboxylic acid
alt_id: CHEBI:216750
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" EXACT [ChemIDplus:]
synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=NCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEJXSVNGWOSZPC-FZOZFQFYCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:110800 "Beilstein Registry Number"
xref: ChemIDplus:2756-89-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01258 "KEGG COMPOUND"
xref: KEGG COMPOUND:C04092 "KEGG COMPOUND"
is_a: CHEBI:26148
relationship: is_conjugate_acid_of CHEBI:16187

[Term]
id: CHEBI:17964
name: pipecolic acid
alt_id: CHEBI:26142
alt_id: CHEBI:216984
def: "A piperidinemonocarboxylic acid that has formula C6H11NO2." []
synonym: "2-piperidinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "homoproline" EXACT [ChemIDplus:]
synonym: "piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pipecolinic acid" EXACT [ChemIDplus:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CCCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-FZOZFQFYCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:535-75-1 "CAS Registry Number"
xref: Beilstein:81095 "Beilstein Registry Number"
xref: Beilstein:112883 "Beilstein Registry Number"
xref: Gmelin:68953 "Gmelin Registry Number"
xref: ChEBI:C00408 "KEGG COMPOUND"
is_a: CHEBI:26148
relationship: is_conjugate_acid_of CHEBI:36110
relationship: has_role CHEBI:26619

[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" EXACT [ChEBI:]
synonym: "(R)-piperidine-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "6-CARBOXYPIPERIDINE" EXACT [MSDchem:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCN1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-SCXRMYBXDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:81094 "Beilstein Registry Number"
xref: Beilstein:4291592 "Beilstein Registry Number"
xref: ChemIDplus:1723-00-8 "CAS Registry Number"
xref: MSDchem:CPI "MSDchem"
relationship: is_enantiomer_of CHEBI:30913
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" EXACT [ChemIDplus:]
synonym: "(S)-(-)-pipecolic acid" EXACT [ChemIDplus:]
synonym: "(S)-pipecolic acid" EXACT [ChEBI:]
synonym: "(S)-piperidine-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Pipecolic acid" EXACT [KEGG COMPOUND:]
synonym: "(2S)-piperidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pipecolinic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Piperidinecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCCN1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXEACLLIILLPRG-ZEYBBFMUDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3105-95-1 "CAS Registry Number"
xref: KEGG COMPOUND:3105-95-1 "CAS Registry Number"
xref: Beilstein:4291591 "Beilstein Registry Number"
xref: Gmelin:648299 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00408 "KEGG COMPOUND"
xref: Beilstein:81093 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:41582
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" EXACT [ChEBI:]
synonym: "[*]OC(=O)[C@@H]1CCCCN1" EXACT SMILES [ChEBI:]
relationship: has_functional_parent CHEBI:30913
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" EXACT [ChEBI:]
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" EXACT [MSDchem:]
synonym: "(1S)-4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2S)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBYCDVVSYOMFMS-VMPREFPWBT" EXACT InChIKey [ChEBI:]
xref: MSDchem:001 "MSDchem"
relationship: has_functional_parent CHEBI:46876
is_a: CHEBI:37143

[Term]
id: CHEBI:617393
name: 1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione
alt_id: CHEBI:44260
is_a: CHEBI:26148
is_a: CHEBI:38315
relationship: has_functional_parent CHEBI:17568
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:117351
name: piperidine-4-carboxylic acid
alt_id: CHEBI:43952
is_a: CHEBI:26148

[Term]
id: CHEBI:23500
name: cyclopropanecarboxylic acid
def: "A cyclopropane that has formula C4H6O2." []
synonym: "cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopropylcarboxylic acid" EXACT [ChemIDplus:]
synonym: "carboxycyclopropane" EXACT [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMGUBTXCNDTFJI-JSWHHWTPCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1759-53-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:1759-53-1 "CAS Registry Number"
xref: Gmelin:2246 "Gmelin Registry Number"
xref: Beilstein:969839 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CCC1CC1(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-FZOZFQFYCZ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:23500
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-MFNGADPXDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2935649 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-SLBKZAMWDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4230555 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C6H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H]1C[C@@]1(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-LPJAWTOYDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4660426 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLHIWMRQDUCBDO-LCUCECCWDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2935650 "Beilstein Registry Number"
is_a: CHEBI:19023

[Term]
id: CHEBI:3680
name: chrysanthemic acid
def: "A cyclopropane that has formula C10H16O2." []
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" EXACT [ChemIDplus:]
synonym: "Chrysanthemumsaeure" EXACT [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC1C(C(O)=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-WXRBYKJCCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10453-89-1 "CAS Registry Number"
xref: KEGG COMPOUND:C09842 "KEGG COMPOUND"
xref: ChemIDplus:2043418 "Beilstein Registry Number"
xref: KEGG COMPOUND:10453-89-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:23500
is_a: CHEBI:51454

[Term]
id: CHEBI:39101
name: trans-chrysanthemic acid
synonym: "trans-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "trans-Chrysanthemumsaeure" EXACT [ChEBI:]
synonym: "(1R,3R)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "chrysanthemic acid dl-trans-form" EXACT [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:705-16-8 "CAS Registry Number"
xref: Beilstein:3196385 "Beilstein Registry Number"
is_a: CHEBI:3680

[Term]
id: CHEBI:39100
name: (+)-trans-chrysanthemic acid
def: "A trans-chrysanthemic acid that has formula C10H16O2." []
synonym: "(+)-trans-Chrysanthemumsaeure" EXACT [ChEBI:]
synonym: "chrysanthemic acid d-trans-form" EXACT [ChemIDplus:]
synonym: "(+)-trans-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(1R-trans)-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(+)-(1R,3R)-2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(O)=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-DBYRXIBIDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4904351 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102060001 "LIPID MAPS instance"
xref: ChemIDplus:2043419 "Beilstein Registry Number"
xref: ChemIDplus:4638-92-0 "CAS Registry Number"
is_a: CHEBI:39101
relationship: is_enantiomer_of CHEBI:39102

[Term]
id: CHEBI:39098
name: pyrethrin
def: "The active insecticidal constituents of Chrysanthemum cinerariifolium flowers." []
synonym: "pyrethrins" EXACT [ChemIDplus:]
xref: ChemIDplus:8003-34-7 "CAS Registry Number"
relationship: has_role CHEBI:22917
relationship: has_functional_parent CHEBI:39100

[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" EXACT [ChemIDplus:]
synonym: "3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopentanecarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMTFEIJHMMQUJI-DFKXKMKHBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09845 "KEGG COMPOUND"
xref: ChemIDplus:97-12-1 "CAS Registry Number"
xref: KEGG COMPOUND:97-12-1 "CAS Registry Number"
xref: Beilstein:2158745 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHCRDCOTRILILT-WOBDGSLYBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:121-20-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09846 "KEGG COMPOUND"
xref: Beilstein:2178019 "Beilstein Registry Number"
xref: ChemIDplus:121-20-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZKIRHFOLVYKFT-VUMXUWRFBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2162077 "Beilstein Registry Number"
xref: ChemIDplus:4466-14-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKNSDDMJXANVMK-XIGJTORUBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1172-63-0 "CAS Registry Number"
xref: Beilstein:2180906 "Beilstein Registry Number"
is_a: CHEBI:39098

[Term]
id: CHEBI:39118
name: (+)-trans-allethrin
def: "A trans-allethrin that has formula C19H26O3." []
synonym: "d-trans-allethrin" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-AQYZNVCMBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2702992 "Beilstein Registry Number"
xref: ChemIDplus:28057-48-9 "CAS Registry Number"
is_a: CHEBI:39117
relationship: has_functional_parent CHEBI:39100

[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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "trans-(+)-allethrin" EXACT [ChemIDplus:]
synonym: "bioallethrin S-cyclopentenyl isomer" EXACT [ChEBI:]
synonym: "S-bioallethrin" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-PVAVHDDUBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28434-00-6 "CAS Registry Number"
xref: ChemIDplus:2059862 "Beilstein Registry Number"
is_a: CHEBI:39118
relationship: is_enantiomer_of CHEBI:39121

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-OIISXLGYBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214668 "Beilstein Registry Number"
is_a: CHEBI:39118
relationship: is_enantiomer_of CHEBI:39122

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPRAQYXPZIFIOH-OCCSQVGLBY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:39100
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPRAQYXPZIFIOH-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01889 "KEGG DRUG"
xref: ChemIDplus:72963-72-5 "CAS Registry Number"
is_a: CHEBI:51454
is_a: CHEBI:55370
relationship: has_role CHEBI:39116
relationship: has_part CHEBI:39372
relationship: has_part CHEBI:39373
relationship: has_functional_parent CHEBI:3680

[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]" EXACT [ChEBI:]
synonym: "C23H26O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBNFWQZLDJGRLK-RTWAWAEBBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2337978 "Beilstein Registry Number"
is_a: CHEBI:34916
relationship: has_functional_parent CHEBI:39100

[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" EXACT [ChemIDplus:]
synonym: "(1S-trans)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "l-trans-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-trans-Chrysanthemumsaeure" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-ATTKCSSXDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1862973 "Beilstein Registry Number"
xref: Beilstein:4904352 "Beilstein Registry Number"
xref: ChemIDplus:2259-14-5 "CAS Registry Number"
is_a: CHEBI:39101
relationship: is_enantiomer_of CHEBI:39100

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-DRXWIORDBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:7113139 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:39102
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-USXIJHARBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214672 "Beilstein Registry Number"
is_a: CHEBI:39120
relationship: is_enantiomer_of CHEBI:39115

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-BHYGNILZBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214673 "Beilstein Registry Number"
is_a: CHEBI:39120
relationship: is_enantiomer_of CHEBI:39119

[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" EXACT [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
relationship: has_functional_parent CHEBI:39101

[Term]
id: CHEBI:39103
name: cis-chrysanthemic acid
synonym: "chrysanthemic acid dl-cis-form" EXACT [ChemIDplus:]
synonym: "cis-(1)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "(1R,3S)-rel-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "rel-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-Chrysanthemumsaeure" EXACT [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:2935-23-1 "CAS Registry Number"
xref: Beilstein:3196386 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "cis-(+)-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-cis-chrysanthemumic acid" EXACT [ChemIDplus:]
synonym: "(+)-cis-Chrysanthemumsaeure" EXACT [ChEBI:]
synonym: "(1R)-cis-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(1R,3S)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "(1R,3S)-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1[C@@H](C(O)=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-QKYKFHKNDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4662487 "Beilstein Registry Number"
xref: ChemIDplus:26771-11-9 "CAS Registry Number"
xref: ChemIDplus:2043420 "Beilstein Registry Number"
is_a: CHEBI:39103
relationship: is_enantiomer_of CHEBI:39105

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-NZEUDUFCBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:7113138 "Beilstein Registry Number"
is_a: CHEBI:39134
relationship: has_functional_parent CHEBI:39104

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-XIRDDKMYBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2059863 "Beilstein Registry Number"
is_a: CHEBI:39135
relationship: is_enantiomer_of CHEBI:39140

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-UAGQMJEPBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214669 "Beilstein Registry Number"
is_a: CHEBI:39135
relationship: is_enantiomer_of CHEBI:39139

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPRAQYXPZIFIOH-JSGCOSHPBT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:39104
is_a: CHEBI:50351

[Term]
id: CHEBI:39105
name: (-)-cis-chrysanthemic acid
def: "A cis-chrysanthemic acid that has formula C10H16O2." []
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" EXACT [ChemIDplus:]
synonym: "(-)-cis-Chrysanthemumsaeure" EXACT [ChEBI:]
synonym: "(-)-cis-chrysanthemic acid" EXACT [ChemIDplus:]
synonym: "(1S-cis)-2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "(1S,3R)-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid" EXACT [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@@H]1[C@H](C(O)=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOPRKKSAJMMEW-UMRFOTOCDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2326292 "Beilstein Registry Number"
xref: ChemIDplus:26771-06-2 "CAS Registry Number"
is_a: CHEBI:39103
relationship: is_enantiomer_of CHEBI:39104

[Term]
id: CHEBI:39138
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 (1S,3R)-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,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-NZIKIWFDBF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39134
relationship: has_functional_parent CHEBI:39105

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-HYVNUMGLBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214671 "Beilstein Registry Number"
is_a: CHEBI:39138
relationship: is_enantiomer_of CHEBI:39137

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-DJIMGWMZBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214670 "Beilstein Registry Number"
is_a: CHEBI:39138
relationship: is_enantiomer_of CHEBI:39136

[Term]
id: CHEBI:39392
name: kadethrin
def: "A thiolane that has formula C23H24O4S." []
synonym: "1R,cis-RU 15525" EXACT [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" EXACT [ChemIDplus:]
synonym: "C23H24O4S" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)[C@@H]([C@@H]1C(=O)OCc1coc(Cc2ccccc2)c1)\\C=C1/CCSC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGWALRUNBSBTGI-QJLCOAGJBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1605066 "Beilstein Registry Number"
xref: ChemIDplus:58769-20-3 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:39105
is_a: CHEBI:24129
is_a: CHEBI:48224

[Term]
id: CHEBI:3093
name: bifenthrin
synonym: "Cc1c(COC(=O)[C@@H]2[C@H](\\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMFRMAHOUUJSGP-IRHGGOMRBK" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:39103
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259

[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" EXACT [ChemIDplus:]
synonym: "Allethrin" EXACT [KEGG COMPOUND:]
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-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate" EXACT [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" EXACT [IUPAC:]
synonym: "Bioallethrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCVAOQKBXKSDMS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14337 "KEGG COMPOUND"
xref: ChemIDplus:584-79-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:584-79-2 "CAS Registry Number"
xref: KEGG COMPOUND:584-79-2 "CAS Registry Number"
xref: Beilstein:2294836 "Beilstein Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:3680
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" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "5-Benzyl-3-furylmethyl (+-)-cis,trans-chrysanthemate" EXACT [ChemIDplus:]
synonym: "C22H26O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEMKTZHHVJILDY-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1351757 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10991 "KEGG COMPOUND"
xref: KEGG COMPOUND:10453-86-8 "CAS Registry Number"
xref: ChemIDplus:10453-86-8 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:3680
relationship: has_role CHEBI:33286
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" EXACT [ChemIDplus:]
synonym: "5-Benzyl-3-furylmethyl (1R)-trans-chrysanthemate" EXACT [ChemIDplus:]
synonym: "1R-trans-Resemethrin" EXACT [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" EXACT [ChemIDplus:]
synonym: "Biobenzyfuroline" EXACT [ChemIDplus:]
synonym: "C22H26O3" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEMKTZHHVJILDY-UXHICEINBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28434-01-7 "CAS Registry Number"
is_a: CHEBI:8811
relationship: has_role CHEBI:39116
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2904235 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12962 "KEGG COMPOUND"
xref: ChemIDplus:39515-40-7 "CAS Registry Number"
xref: KEGG DRUG:D01511 "KEGG DRUG"
xref: KEGG COMPOUND:39515-40-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3680
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:33286
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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-QFMSAKRMBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2709106 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-FSSWDIPSBS" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJDPATXIBIBRIM-VSKRKVRLBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3039535 "Beilstein Registry Number"
is_a: CHEBI:39341

[Term]
id: CHEBI:39391
name: prallethrin
def: "A cyclopropane that has formula C19H24O3." []
synonym: "d,d-T80-Prallethrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMKRKQBMYOFFMU-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23031-36-9 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:3680
relationship: has_role CHEBI:33286
is_a: CHEBI:51454

[Term]
id: CHEBI:39397
name: tetramethrin
def: "A phthalimide insecticide that has formula C19H25NO4." []
synonym: "Neopinamin" EXACT [ChemIDplus:]
synonym: "(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-inden-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXBMCYHAMVGWJQ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7696-12-0 "CAS Registry Number"
xref: Beilstein:1547171 "Beilstein Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:3680
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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXBMCYHAMVGWJQ-LOACHALJBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1547172 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUGWDVYLFSETPE-GPANFISMBJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:3680
relationship: has_role CHEBI:39116
is_a: CHEBI:51454

[Term]
id: CHEBI:34916
name: phenothrin
def: "A cyclopropane that has formula C23H26O3." []
synonym: "Sumithrin" EXACT [KEGG COMPOUND:]
synonym: "2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (3-phenoxyphenyl)methyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBNFWQZLDJGRLK-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14387 "KEGG COMPOUND"
xref: KEGG COMPOUND:26002-80-2 "CAS Registry Number"
xref: ChemIDplus:26002-80-2 "CAS Registry Number"
xref: Beilstein:2160930 "Beilstein Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:3680
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8Cl2O2/c11-10(12)6-9(10,8(13)14)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCXKWZHLCOEWAG-NDKGDYFDCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2265747 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:23500
is_a: CHEBI:36683

[Term]
id: CHEBI:39283
name: cycloprothrin
synonym: "(RS)-alpha-Cyano-3-phenoxybenzyl (RS)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropanecarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSFUGNKKPMBOMG-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63935-38-6 "CAS Registry Number"
xref: Beilstein:8356932 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:39286
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:33286

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLMLSUSAKZVFOA-WXRBYKJCCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55701-05-8 "CAS Registry Number"
xref: Beilstein:2046523 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:23500
is_a: CHEBI:36683

[Term]
id: CHEBI:4034
name: cyfluthrin
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2788149 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10982 "KEGG COMPOUND"
xref: KEGG COMPOUND:68359-37-5 "CAS Registry Number"
xref: ChemIDplus:68359-37-5 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:39308

[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
relationship: has_part CHEBI:39309
relationship: has_part CHEBI:39310
relationship: has_part CHEBI:39312
relationship: has_part CHEBI:39313

[Term]
id: CHEBI:4042
name: cypermethrin
alt_id: CHEBI:430545
synonym: "alpha-Cyano(3-phenoxyphenyl)methyl (+-)cis,trans-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52315-07-8 "CAS Registry Number"
xref: KEGG COMPOUND:52315-07-8 "CAS Registry Number"
xref: KEGG COMPOUND:C10984 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:39308
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:39331
name: alpha-cypermethrin
def: "Racemate comprising CHEBI:39335 and CHEBI:39336." []
synonym: "alpha-Cypermethrin" EXACT [ChemIDplus:]
synonym: "Alphacypermethrin" EXACT [ChemIDplus:]
synonym: "(+-)-Alphamethrin" EXACT [ChemIDplus:]
synonym: "C22H19Cl2NO3" RELATED FORMULA [ChemIDplus:]
xref: ChemIDplus:67375-30-8 "CAS Registry Number"
is_a: CHEBI:4042
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
relationship: has_part CHEBI:39335
relationship: has_part CHEBI:39336
relationship: has_role CHEBI:33286

[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:]
xref: ChemIDplus:65731-84-2 "CAS Registry Number"
is_a: CHEBI:4042
relationship: has_role CHEBI:39116
relationship: has_part CHEBI:39335
relationship: has_part CHEBI:39336
relationship: has_part CHEBI:39337
relationship: has_part CHEBI:39338

[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:]
xref: ChemIDplus:71697-59-1 "CAS Registry Number"
is_a: CHEBI:4042
relationship: has_role CHEBI:39116
relationship: has_part CHEBI:39337
relationship: has_part CHEBI:39338

[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
relationship: has_role CHEBI:39116
relationship: has_part CHEBI:39336
relationship: has_part CHEBI:39338
relationship: has_part CHEBI:39339
relationship: has_part CHEBI:39340

[Term]
id: CHEBI:34911
name: permethrin
alt_id: CHEBI:521902
synonym: "(3-Phenoxyphenyl)methyl (+-)-cis,trans-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT [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" EXACT [ChemIDplus:]
synonym: "C21H20Cl2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14388 "KEGG COMPOUND"
xref: KEGG COMPOUND:52645-53-1 "CAS Registry Number"
xref: ChemIDplus:52645-53-1 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
relationship: has_functional_parent CHEBI:39308
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:38956

[Term]
id: CHEBI:32253
name: transfluthrin
synonym: "(2,3,5,6-Tetrafluorophenyl)methyl(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDVNRFNDOPPVQJ-HQJQHLMTBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:118712-89-3 "CAS Registry Number"
xref: Beilstein:8349003 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13410 "KEGG COMPOUND"
xref: ChemIDplus:118712-89-3 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:39308

[Term]
id: CHEBI:39319
name: 3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylic acid
synonym: "CC1(C)C(C=C(Cl)C(F)(F)F)C1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPVZAYWHHVLPBN-YHMJCDSICW" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:23500

[Term]
id: CHEBI:4035
name: cyhalothrin
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXQYGBMAQZUVMI-UNOMPAQXBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10983 "KEGG COMPOUND"
xref: ChemIDplus:68085-85-8 "CAS Registry Number"
xref: KEGG COMPOUND:68085-85-8 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
relationship: has_functional_parent CHEBI:39319
relationship: has_role CHEBI:33286

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXQYGBMAQZUVMI-GCMPRSNUBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:9809008 "Beilstein Registry Number"
is_a: CHEBI:4035
relationship: has_role CHEBI:39116

[Term]
id: CHEBI:39325
name: lambda-cyhalothrin
def: "Reaction product comprising equal quantities of CHEBI:39323 and CHEBI:39327." []
synonym: "C23H19ClF3NO3" RELATED FORMULA [ChEBI:]
xref: Beilstein:8397728 "Beilstein Registry Number"
is_a: CHEBI:4035
relationship: has_role CHEBI:39116
relationship: has_part CHEBI:39323
relationship: has_part CHEBI:39327

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/t8u,10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFHGXWPMULPQSE-ZDTNWXSHBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79538-32-2 "CAS Registry Number"
xref: KEGG COMPOUND:79538-32-2 "CAS Registry Number"
xref: KEGG COMPOUND:C10992 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:39319
relationship: has_role CHEBI:39116
relationship: has_part CHEBI:39395
relationship: has_part CHEBI:39396
relationship: has_role CHEBI:33286
is_a: CHEBI:38804
is_a: CHEBI:25705

[Term]
id: CHEBI:39344
name: cis-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid
synonym: "cis-3-(2,2-Dibromoethenyl)-2,2-dimethylcyclopropanecarboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDIQXIJPQWLFSD-VBSOEMRRDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63597-73-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:23500

[Term]
id: CHEBI:4388
name: deltamethrin
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWZREIFADZCYQD-NSHGMRRFBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:52918-63-5 "CAS Registry Number"
xref: ChemIDplus:52918-63-5 "CAS Registry Number"
xref: KEGG COMPOUND:C10985 "KEGG COMPOUND"
xref: Beilstein:6746312 "Beilstein Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:39344
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:39355
name: 2,2,3,3-tetramethylcyclopropanecarboxylic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFHVXKNMCGSLAR-BGGKNDAXCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15641-58-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:23500

[Term]
id: CHEBI:39353
name: fenpropathrin
alt_id: CHEBI:569661
synonym: "2,2,3,3-Tetramethylcyclopropanecarboxylic acid cyano(3-phenoxyphenyl)methyl ester" EXACT [ChemIDplus:]
synonym: "cyano(3-phenoxyphenyl)methyl 2,2,3,3-tetramethylcyclopropanecarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Meothrin" EXACT [ChemIDplus:]
synonym: "(+-)-fenpropathrin" EXACT [ChemIDplus:]
synonym: "C22H23NO3" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQUXKZZNEFRCAW-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2673776 "Beilstein Registry Number"
xref: ChemIDplus:39515-41-8 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:39355

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSBCUTLTLUSECJ-YQMKROGNDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6314309 "Beilstein Registry Number"
is_a: CHEBI:37141
relationship: has_functional_parent CHEBI:23500

[Term]
id: CHEBI:39400
name: tralomethrin
synonym: "(S)-alpha-Cyano-3-phenoxybenzyl (1R)-cis-2,2-dimethyl-3-((RS)-1,2,2,2-tetrabromoethyl)-cyclopropanecarboxylate" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWSCPYYRJXKUDB-AKHDSKFABP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66841-25-6 "CAS Registry Number"
relationship: has_role CHEBI:39116
relationship: has_functional_parent CHEBI:39401

[Term]
id: CHEBI:50351
name: cyclopropanecarboxylate ester
synonym: "cyclopropanecarboxylate ester" EXACT [ChEBI:]
synonym: "cyclopropanecarboxylate esters" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:23500

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-CVAIRZPRBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8351885 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39313
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-ZAAXVRCTBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:8351888 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39312
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-ZTNFWEORBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:10109483 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39310
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXQYGBMAQZUVMI-RDDWSQKMBK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQODLKZGRKWIFG-MOXGXCLJBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:10109485 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39309
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-WSTZPKSXBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:8161284 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39336
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-NSHGMRRFBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8515821 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39335
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-CMKODMSKBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8347984 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39338
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-GGPKGHCWBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2228067 "Beilstein Registry Number"
xref: Beilstein:8515823 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:39337
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-QWFCFKBJBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:8347982 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAATUXNTWXVJKI-NLWGTHIKBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:10104901 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFHGXWPMULPQSE-UKSCLKOJBZ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFHGXWPMULPQSE-OVGMLNDJBU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLFSVIMMRPNPFK-WEQBUNFVBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:101007-06-1 "CAS Registry Number"
xref: Beilstein:9301805 "Beilstein Registry Number"
relationship: has_role CHEBI:39116
relationship: has_role CHEBI:39259
is_a: CHEBI:50351
relationship: has_functional_parent CHEBI:39258
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNNGEAWILNVFFD-BCQLFEPBDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22255-40-9 "CAS Registry Number"
xref: Beilstein:4887090 "Beilstein Registry Number"
xref: KEGG COMPOUND:22255-40-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01512 "KEGG COMPOUND"
is_a: CHEBI:25384
is_a: CHEBI:38606
is_a: CHEBI:24278
relationship: is_conjugate_acid_of CHEBI:18052

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOJQWDNWUNSRTA-XOEMMMIMDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01593 "KEGG COMPOUND"
is_a: CHEBI:25384
is_a: CHEBI:39434


[Term]
id: CHEBI:19098
name: 1-pyrrolinecarboxylic acid
synonym: "1-pyrrolinecarboxylic acids" EXACT [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 that has formula C5H7NO3." []
synonym: "3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Pyrroline-4-hydroxy-2-carboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOMLMYXPXUTBQH-FZOZFQFYCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:471742 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04282 "KEGG COMPOUND"

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" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCC=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-QDQILVOLCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:111941 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04322 "KEGG COMPOUND"
xref: ChemIDplus:2906-39-0 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-Pyrroline-5-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "L-1-Pyrroline-5-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC=N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-XWEZEGGSDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:9254517 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03912 "KEGG COMPOUND"
is_a: CHEBI:1372
relationship: is_conjugate_acid_of CHEBI:17388
relationship: is_enantiomer_of CHEBI:36750

[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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[C@@H](O)C=N1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-FJFIVYRMDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04281 "KEGG COMPOUND"
xref: Beilstein:3947 "Beilstein Registry Number"
is_a: CHEBI:27391
relationship: is_enantiomer_of CHEBI:37005
relationship: has_functional_parent CHEBI:371

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAKNKKXGALPNW-HWFVJUDGDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:8760341 "Beilstein Registry Number"
is_a: CHEBI:1372
relationship: is_enantiomer_of CHEBI:371
relationship: is_conjugate_acid_of CHEBI:58667

[Term]
id: CHEBI:36761
name: 1-pyrroline-2-carboxylic acid
alt_id: CHEBI:10540
alt_id: CHEBI:216985
alt_id: CHEBI:683
def: "A 1-pyrrolinecarboxylic acid that has formula C5H7NO2." []
synonym: "delta1-Pyrroline 2-carboxylate" EXACT [KEGG COMPOUND:]
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" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1=NCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHTAIKJZSXNELN-QDQILVOLCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:108538 "Beilstein Registry Number"
xref: ChemIDplus:2139-03-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04027 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03564 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-FZOZFQFYCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:121071 "Beilstein Registry Number"
xref: ChEBI:C04281 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/t3-,4+/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFOFKRKDDKGRIK-NZPUMSKBDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27391
relationship: is_enantiomer_of CHEBI:6151

[Term]
id: CHEBI:26454
name: pyrrolecarboxylic acid
synonym: "pyrrolecarboxylic acids" EXACT [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
alt_id: CHEBI:586266
def: "A pyrrolecarboxylic acid that has formula C5H5NO2." []
synonym: "2-pyrrolecarboxylic acid" EXACT [ChemIDplus:]
synonym: "pyrrole-2-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "PCA" EXACT [NIST Chemistry WebBook:]
synonym: "1H-pyrrole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrrole-2-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRHZVMBBRYBTKZ-QDQILVOLCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:634-97-9 "CAS Registry Number"
xref: Beilstein:80825 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:634-97-9 "CAS Registry Number"
xref: Gmelin:101562 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05942 "KEGG COMPOUND"
is_a: CHEBI:26454
relationship: is_conjugate_acid_of CHEBI:27660

[Term]
id: CHEBI:28987
name: abietic acid
alt_id: CHEBI:213013
alt_id: CHEBI:2363
alt_id: CHEBI:22143
def: "An abietane diterpenoid that has formula C20H30O2." []
synonym: "7,13-abietadien-18-oic acid" EXACT [ChemIDplus:]
synonym: "sylvic acid" EXACT [ChemIDplus:]
synonym: "13-isopropylpodocarpa-7,13-dien-15-oic acid" EXACT [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" EXACT [ChEBI:]
synonym: "abieta-7,13-dien-18-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Abietic acid" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSWGJHLUYNHPMX-QWCWKQLWDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:514-10-3 "CAS Registry Number"
xref: Gmelin:114879 "Gmelin Registry Number"
xref: Beilstein:2221451 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104050001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06087 "KEGG COMPOUND"
xref: KEGG COMPOUND:514-10-3 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:35680
is_a: CHEBI:36762
is_a: CHEBI:25384
relationship: has_role CHEBI:26619

[Term]
id: CHEBI:29571
name: dehydroabietic acid
alt_id: CHEBI:111026
def: "An abietane diterpenoid that has formula C20H28O2." []
synonym: "Dehydroabietic acid" EXACT [KEGG COMPOUND:]
synonym: "13-Isopropylpodocarpa-8,11,13-trien-15-oic acid" EXACT [KEGG COMPOUND:]
synonym: "Dehydroabietate" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Abieta-8,11,13-trien-18-oic acid" EXACT [KEGG COMPOUND:]
synonym: "abieta-8,11,13-trien-18-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Dehydroabietic acid" EXACT [KEGG COMPOUND:]
synonym: "C20H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCc3cc(ccc3[C@@]1(C)CCC[C@@]2(C)C(O)=O)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFWKVWVWBFBAOV-CFCQFPKRDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12078 "KEGG COMPOUND"
xref: KEGG COMPOUND:1740-19-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:1740-19-8 "CAS Registry Number"
xref: Beilstein:2059290 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104050005 "LIPID MAPS instance"
xref: ChemIDplus:1740-19-8 "CAS Registry Number"
is_a: CHEBI:36762
is_a: CHEBI:25384
is_a: CHEBI:38032
relationship: has_functional_parent CHEBI:28987
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: abscisic acid
alt_id: CHEBI:449233
def: "An apo carotenoid sesquiterpenoid that has formula C15H20O4." []
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" EXACT [ChEBI:]
synonym: "Abscisinsaeure" EXACT [ChEBI:]
synonym: "Abszisinsaeure" EXACT [ChEBI:]
synonym: "acide abscissique" EXACT [ChEBI:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-RGWLVKBGDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2698956 "Beilstein Registry Number"
is_a: CHEBI:36758
is_a: CHEBI:25384

[Term]
id: CHEBI:18657
name: (R)-2-trans-abscisic acid
def: "An abscisic acid that has formula C15H20O4." []
synonym: "(7E,9E)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-OQURAYAXDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3034277 "Beilstein Registry Number"
is_a: CHEBI:22152
relationship: is_enantiomer_of CHEBI:18743

[Term]
id: CHEBI:18743
name: (S)-2-trans-abscisic acid
def: "An abscisic acid that has formula C15H20O4." []
synonym: "(S)-2-trans-abscisic acid" EXACT [ChEBI:]
synonym: "(7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" EXACT [JCBN:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-AEDRLKHSDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3034278 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103050001 "LIPID MAPS instance"
is_a: CHEBI:22152
relationship: is_enantiomer_of CHEBI:18657

[Term]
id: CHEBI:28937
name: (-)-abscisic acid
alt_id: CHEBI:18679
alt_id: CHEBI:72
alt_id: CHEBI:18769
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" EXACT [ChEBI:]
synonym: "(R)-abscisic acid" EXACT [ChEBI:]
synonym: "(-)-Abscisic acid" EXACT [KEGG COMPOUND:]
synonym: "(-)-ABA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-DYPOPXJXDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11060 "KEGG COMPOUND"
xref: Beilstein:2698958 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:2365
is_a: CHEBI:22152
relationship: has_role CHEBI:26158

[Term]
id: CHEBI:18844
name: 1'-deoxyabscisic acid
relationship: has_functional_parent 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: "(+)-Abscisic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-(+)-abscisic acid" EXACT [ChemIDplus:]
synonym: "Abscisic acid" EXACT [KEGG COMPOUND:]
synonym: "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid" EXACT [JCBN:]
synonym: "abscisin II" EXACT [ChemIDplus:]
synonym: "2-cis,4-trans-abscisic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-MPLKMVHTDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21293-29-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06082 "KEGG COMPOUND"
xref: CiteXplore:19898420 "PubMed citation"
xref: CiteXplore:17741533 "PubMed citation"
xref: Beilstein:2130328 "Beilstein Registry Number"
xref: CiteXplore:19956245 "PubMed citation"
xref: KEGG COMPOUND:21293-29-8 "CAS Registry Number"
xref: Beilstein:4190247 "Beilstein Registry Number"
xref: ChEMBL:17582774 "PubMed citation"
xref: ChEMBL:16169217 "PubMed citation"
xref: ChEMBL:10915053 "PubMed citation"
is_a: CHEBI:22152
relationship: is_enantiomer_of CHEBI:28937
relationship: has_role CHEBI:26158
relationship: is_conjugate_acid_of CHEBI:37569

[Term]
id: CHEBI:20764
name: 7'-hydroxyabscisic acid
relationship: has_functional_parent CHEBI:22152

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVFORCKFTWHFAR-GUECTPOGDI" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:22152
is_a: CHEBI:36758
relationship: is_conjugate_acid_of CHEBI:58490

[Term]
id: CHEBI:20803
name: 8'-(3-hydroxy-3-methylglutaryloxy)abscisic acid
relationship: has_functional_parent CHEBI:22152

[Term]
id: CHEBI:22151
name: abscisic acid 1'-O-beta-glucoside
relationship: has_functional_parent CHEBI:22152
is_a: CHEBI:24278

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZGYIFFQBZWOLJ-WDNZJSTGDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:24394-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:C09707 "KEGG COMPOUND"
is_a: CHEBI:36758
is_a: CHEBI:25384

[Term]
id: CHEBI:23757
name: dihydrophaseic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIVFQYWMMJWUCD-PKBHBQAADR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6770423 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28205

[Term]
id: CHEBI:23926
name: epi-dihydrophaseic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIVFQYWMMJWUCD-SRFHTBTRDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6770422 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28205

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHHVHDDICOEBTQ-MXVJMRAFDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6896853 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28205
is_a: CHEBI:22798

[Term]
id: CHEBI:29013
name: fusidic acid
alt_id: CHEBI:5201
alt_id: CHEBI:472428
alt_id: CHEBI:24133
synonym: "Ramycin" EXACT [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" EXACT [ChemIDplus:]
synonym: "Fusidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IECPWNUMDGFDKC-YLSUCPHCDU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0106040001 "LIPID MAPS instance"
xref: Beilstein:2197692 "Beilstein Registry Number"
xref: KEGG DRUG:D04281 "KEGG DRUG"
xref: ChemIDplus:6990-06-3 "CAS Registry Number"
xref: Beilstein:5672885 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06694 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:25384
is_a: CHEBI:36835
is_a: CHEBI:19129
is_a: CHEBI:35915
relationship: has_role CHEBI:48001
is_a: CHEBI:26761

[Term]
id: CHEBI:31597
name: biphenyl-4-ylacetic acid
alt_id: CHEBI:251923
def: "A biphenyl that has formula C14H12O2." []
synonym: "4-biphenylacetic acid" EXACT [ChemIDplus:]
synonym: "Felbinac" EXACT [ChemIDplus:]
synonym: "Dolinac" EXACT [ChemIDplus:]
synonym: "[1,1'-biphenyl]-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-carboxymethylbiphenyl" EXACT [ChemIDplus:]
synonym: "4-biphenylylacetic acid" EXACT [ChemIDplus:]
synonym: "p-biphenylylacetic acid" EXACT [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)Cc1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRZAKQDHEVVFRX-YAQRNVERCA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5728-52-9 "CAS Registry Number"
xref: KEGG DRUG:D01675 "KEGG DRUG"
xref: ChemIDplus:1211592 "Beilstein Registry Number"
is_a: CHEBI:22888
is_a: CHEBI:25384

[Term]
id: CHEBI:38305
name: gibberellin monocarboxylic acid
synonym: "gibberellin monocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384
relationship: is_conjugate_base_of CHEBI:59139

[Term]
id: CHEBI:38307
name: imidazolyl carboxylic acid
synonym: "imidazolyl carboxylic acids" EXACT [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" EXACT [UniProt:]
synonym: "1-(5-Phosphoribosyl)imidazole-4-acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDQUQBHPMYFYMX-CJESROCLDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04437 "KEGG COMPOUND"
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:38307


[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" EXACT [ChemIDplus:]
synonym: "3-imidazol-4-ylacrylic acid" EXACT [ChemIDplus:]
synonym: "C6H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1c[nH]cn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-AUDIXQRPCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:104-98-3 "CAS Registry Number"
xref: Beilstein:8128219 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1-/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-LLZHMHTKDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:81404 "Beilstein Registry Number"
xref: ChemIDplus:7699-35-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "trans-urocanic acid" EXACT [ChemIDplus:]
synonym: "Urocanic acid" EXACT [KEGG COMPOUND:]
synonym: "(2E)-3-(1H-imidazol-4-yl)acrylic acid" EXACT [MSDchem:]
synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C\\c1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOIYMIARKYCTBW-MPWCUDEVDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:81403 "Beilstein Registry Number"
xref: Beilstein:81405 "Beilstein Registry Number"
xref: ChemIDplus:3465-72-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00785 "KEGG COMPOUND"
xref: KEGG COMPOUND:104-98-3 "CAS Registry Number"
xref: MSDchem:URO "MSDchem"
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-4-imidazole carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C4H5N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1[nH]cnc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWCLNQLPYQVWAB-ZKXRSSAFCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:775713 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05516 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-5-amino-4-imidazolecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-imidazolecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "1-(5-Phospho-D-ribosyl)-5-amino-4-imidazolecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-4-carboxy-5-aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-amino-4-carboxyimidazole" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFVULMDJZXYMSG-RYJYMSKXDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04751 "KEGG COMPOUND"
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:236
alt_id: CHEBI:12131
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" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxy-4-imidazoleacetate" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1nc[nH]c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHUKSLQXRSAEOH-ZKXRSSAFCS" EXACT 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:147003
alt_id: CHEBI:12017
alt_id: CHEBI:5875
alt_id: CHEBI:14435
alt_id: CHEBI:24776
def: "An imidazole-4-carboxylic acid that has formula C5H6N2O2." []
synonym: "1H-Imidazole-4-acetic acid" EXACT [ChemIDplus:]
synonym: "1H-imidazol-4-ylacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4(5)-Imidazoleacetate" EXACT [ChemIDplus:]
synonym: "4-Imidazoleacetate" EXACT [KEGG COMPOUND:]
synonym: "Imidazoleacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Imidazole-4-acetate" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)Cc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRJKNHOMHKJCEJ-HJYFZBQUCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02835 "KEGG COMPOUND"
xref: KEGG COMPOUND:645-65-8 "CAS Registry Number"
is_a: CHEBI:38306


[Term]
id: CHEBI:38328
name: oxazolinecarboxylic acid
synonym: "oxazolinecarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38327

[Term]
id: CHEBI:38336
name: dithiolanecarboxylic acid
synonym: "dithiolanecarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:39192

[Term]
id: CHEBI:38610
name: indolecarboxylic acid
synonym: "indolecarboxylic acids" EXACT [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:1032
alt_id: CHEBI:19490
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" EXACT [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:30881
name: xanthine-8-carboxylic acid
alt_id: CHEBI:10060
alt_id: CHEBI:27319
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,9-10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRZJGNXBSRQZGM-XGMCSBCRCT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03314 "KEGG COMPOUND"
is_a: CHEBI:38667
relationship: has_functional_parent CHEBI:15318
relationship: is_conjugate_acid_of CHEBI:16806

[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" EXACT [ChemIDplus:]
synonym: "CH4N2O2" RELATED FORMULA [ChEBI:]
synonym: "NNC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2O2/c2-3-1(4)5/h3H,2H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWIUPIRUAQMTTK-JLSKMEETCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:130427 "Gmelin Registry Number"
xref: ChemIDplus:471-31-8 "CAS Registry Number"
xref: Beilstein:1699883 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:15571
is_a: CHEBI:25384

[Term]
id: CHEBI:38660
name: bifenazate
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" EXACT [ChemIDplus:]
synonym: "isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylate" EXACT [IUPAC:]
synonym: "C17H20N2O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1NNC(=O)OC(C)C)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHLKTXFWDRXILV-LILDFLRNCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:9632665 "Beilstein Registry Number"
xref: ChemIDplus:149877-41-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:17097
relationship: has_role CHEBI:22153
relationship: has_functional_parent CHEBI:38662

[Term]
id: CHEBI:26512
name: quinolinemonocarboxylic acid
synonym: "quinolinemonocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:25384

[Term]
id: CHEBI:18386
name: quinaldic acid
alt_id: CHEBI:14999
alt_id: CHEBI:45416
alt_id: CHEBI:19776
alt_id: CHEBI:26488
alt_id: CHEBI:1276
def: "A quinolinemonocarboxylic acid that has formula C10H7NO2." []
synonym: "2-Chinolincarbonsaeure" EXACT [ChEBI:]
synonym: "2-carboxyquinoline" EXACT [ChemIDplus:]
synonym: "Chinaldinsaeure" EXACT [ChEBI:]
synonym: "quinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "QUINALDIC ACID" EXACT [MSDchem:]
synonym: "quinoline-2-carboxylic acid" RELATED [ChEBI:]
synonym: "2-Quinolinecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Quinolinecarboxylate" EXACT [KEGG COMPOUND:]
synonym: "Quinaldinic acid" EXACT [KEGG COMPOUND:]
synonym: "Quinaldic acid" EXACT [KEGG COMPOUND:]
synonym: "Quinaldate" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccc2ccccc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOAUVZALPPNFOQ-XWKXFZRBCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:143145 "Gmelin Registry Number"
xref: ChemIDplus:93-10-7 "CAS Registry Number"
xref: Beilstein:126322 "Beilstein Registry Number"
xref: MSDchem:QND "MSDchem"
xref: NIST Chemistry WebBook:93-10-7 "CAS Registry Number"
xref: KEGG COMPOUND:93-10-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06325 "KEGG COMPOUND"
is_a: CHEBI:26512
relationship: is_conjugate_acid_of CHEBI:19775

[Term]
id: CHEBI:18344
name: kynurenic acid
alt_id: CHEBI:178306
alt_id: CHEBI:20378
alt_id: CHEBI:1841
alt_id: CHEBI:14495
def: "A hydroxyquinoline that has formula C10H7NO3." []
synonym: "4-hydroxyquinaldic acid" EXACT [ChemIDplus:]
synonym: "4-hydroxyquinaldinic acid" EXACT [ChemIDplus:]
synonym: "Kynurensaeure" EXACT [ChEBI:]
synonym: "4-Hydroxy-2-chinolincarbonsaeure" EXACT [ChEBI:]
synonym: "4-hydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-2-quinolinecarboxylic acid" EXACT [ChEBI:]
synonym: "Kynurenate" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-2-quinolinecarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Kynurenic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c2ccccc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCZHHEIFKROPDY-BAINRFMOCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:147451 "Beilstein Registry Number"
xref: ChemIDplus:492-27-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01717 "KEGG COMPOUND"
xref: KEGG COMPOUND:492-27-3 "CAS Registry Number"
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
synonym: "4,7,8-trihydroxy-7,8-dihydroquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-Dihydro-7,8-dihydroxykynurenate" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=Cc2c(O)cc(nc2C1O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLAWHKBFIBTIBH-YENFCIRVCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01249 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18344


[Term]
id: CHEBI:17508
name: 7,8-dihydroxykynurenic acid
alt_id: CHEBI:2253
alt_id: CHEBI:20771
alt_id: CHEBI:12247
def: "A quinolinemonocarboxylic acid that has formula C10H7NO5." []
synonym: "4,7,8-trihydroxyquinoline-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-Dihydroxykynurenate" EXACT [KEGG COMPOUND:]
synonym: "C10H7NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)c2ccc(O)c(O)c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYPRWJJYCBNAQC-YENFCIRVCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:407716 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01111 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18344
is_a: CHEBI:26512


[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" EXACT [KEGG COMPOUND:]
synonym: "Quinoline-4-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "Cinchonic acid" EXACT [KEGG COMPOUND:]
synonym: "quinoline-4-carboxylic acid" EXACT [ChEBI:]
synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1ccnc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQMSRUREDGBWKT-XWKXFZRBCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:5224 "Beilstein Registry Number"
xref: Gmelin:408550 "Gmelin Registry Number"
xref: KEGG COMPOUND:486-74-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06414 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58440
is_a: CHEBI:26512

[Term]
id: CHEBI:35720
name: enrofloxacin
alt_id: CHEBI:115521
def: "A quinolinemonocarboxylic acid that has formula C19H22FN3O3." []
synonym: "Baytril" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPFYMRJSYKOXGV-LNNLXFCOCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:93106-60-6 "CAS Registry Number"
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:35610
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
alt_id: CHEBI:165351
def: "A quinolinemonocarboxylic acid that has formula C19H22F2N4O3." []
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" EXACT [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: "C19H22F2N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CN(C[C@@H](C)N1)c1c(F)c(N)c2c(c1F)n(cc(C(O)=O)c2=O)C1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZZWHBIBMUVIIW-JLDXHAFDDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07662 "KEGG COMPOUND"
xref: ChemIDplus:3658018 "Beilstein Registry Number"
xref: ChemIDplus:110871-86-8 "CAS Registry Number"
xref: KEGG COMPOUND:110871-86-8 "CAS Registry Number"
is_a: CHEBI:23765
is_a: CHEBI:26512
is_a: CHEBI:37143
is_a: CHEBI:46848

[Term]
id: CHEBI:100241
name: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,4-dihydroquinoline-3-carboxylic acid
alt_id: CHEBI:41638
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFSHNFBQNVGXJX-KZZMUEETCA" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C16715 "KEGG COMPOUND"
xref: Beilstein:154678 "Beilstein Registry Number"
is_a: CHEBI:26512


[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-cyclopropyl-6-fluoro- 8-methoxy-7-(3-methylpiperazin-1-yl)- 4-oxo-quinoline-3-carboxylic acid" EXACT [ChEMBL:]
synonym: "C19H22FN3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(N2CCNC(C)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUBOMFCQGDBHNK-LNNLXFCOCM" EXACT InChIKey [ChEBI:]
xref: Patent:US4980470 "Patent"
xref: KEGG COMPOUND:C07661 "KEGG COMPOUND"
xref: Beilstein:7445861 "Beilstein Registry Number"
xref: ChemIDplus:112811-59-3 "CAS Registry Number"
xref: KEGG DRUG:D08011 "KEGG DRUG"
xref: DrugBank:DB01044 "DrugBank"
xref: DrugBank:112811-59-3 "CAS Registry Number"
xref: Patent:EP230295 "Patent"
xref: Gmelin:2281206 "Gmelin Registry Number"
xref: KEGG COMPOUND:112811-59-3 "CAS Registry Number"
xref: ChEMBL:18304818 "PubMed citation"
xref: ChEMBL:12620077 "PubMed citation"
xref: ChEMBL:17296740 "PubMed citation"
xref: ChEMBL:17325221 "PubMed citation"
xref: ChEMBL:12190308 "PubMed citation"
xref: ChEMBL:12873512 "PubMed citation"
xref: ChEMBL:7473575 "PubMed citation"
xref: ChEMBL:17116666 "PubMed citation"
xref: ChEMBL:17933535 "PubMed citation"
xref: ChEMBL:17043111 "PubMed citation"
xref: ChEMBL:10737746 "PubMed citation"
xref: ChEMBL:17387152 "PubMed citation"
xref: ChEMBL:16337791 "PubMed citation"
xref: ChEMBL:16759086 "PubMed citation"
xref: ChEMBL:17804222 "PubMed citation"
xref: ChEMBL:17220425 "PubMed citation"
xref: ChEMBL:17261623 "PubMed citation"
xref: ChEMBL:17276057 "PubMed citation"
xref: ChEMBL:18078756 "PubMed citation"
xref: ChEMBL:16078842 "PubMed citation"
xref: ChEMBL:15125930 "PubMed citation"
xref: ChEMBL:17043131 "PubMed citation"
xref: ChEMBL:17157008 "PubMed citation"
xref: ChEMBL:17116668 "PubMed citation"
xref: ChEMBL:15911273 "PubMed citation"
xref: ChEMBL:12904069 "PubMed citation"
xref: ChEMBL:16554151 "PubMed citation"
xref: ChEMBL:17064062 "PubMed citation"
xref: ChEMBL:17960928 "PubMed citation"
xref: ChEMBL:15745831 "PubMed citation"
is_a: CHEBI:26512
is_a: CHEBI:46848
is_a: CHEBI:37143
relationship: has_role CHEBI:35441
relationship: has_role CHEBI:50750

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUBOMFCQGDBHNK-YSUSXCDHDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:9090393 "Beilstein Registry Number"
xref: DrugBank:DB01044 "DrugBank"
is_a: CHEBI:5280
relationship: is_enantiomer_of CHEBI:53560

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUBOMFCQGDBHNK-BEENKPFDDC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01044 "DrugBank"
is_a: CHEBI:5280
relationship: is_enantiomer_of CHEBI:53562

[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" EXACT [KEGG DRUG:]
synonym: "oxolinic acid" RELATED INN [KEGG DRUG:]
synonym: "acide oxolinique" EXACT INN [ChemIDplus:]
synonym: "acidum oxolinicum" EXACT INN [ChemIDplus:]
synonym: "1-Ethyl-1,4-dihydro-6,7-methylenedioxy-4-oxo-3-quinolinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "1-Ethyl-6,7-methylenedioxy-4-quinolone-3-carboxylic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "acido oxolinico" EXACT INN [ChemIDplus:]
synonym: "C13H11NO5" RELATED FORMULA [ChEBI:]
synonym: "CCn1cc(C(O)=O)c(=O)c2cc3OCOc3cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYGZCKSPAKDVKC-WYUMXYHSCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:620635 "Beilstein Registry Number"
xref: Patent:US3287458 "Patent"
xref: CiteXplore:1650428 "PubMed citation"
xref: Gmelin:2609419 "Gmelin Registry Number"
xref: KEGG DRUG:D02301 "KEGG DRUG"
xref: ChemIDplus:14698-29-4 "CAS Registry Number"
is_a: CHEBI:26512
relationship: has_role CHEBI:35441
relationship: has_role CHEBI:36047
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:23924
relationship: is_conjugate_acid_of CHEBI:59066

[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" EXACT [ChEBI:]
synonym: "Pteroic acid" EXACT [ChemIDplus:]
synonym: "C14H12N6O3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:119-24-4 "CAS Registry Number"
is_a: CHEBI:38795
relationship: is_conjugate_acid_of CHEBI:38793

[Term]
id: CHEBI:4581
name: 7,8-dihydropteroic acid
synonym: "Dihydropteroate" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dihydropteroate" EXACT [KEGG COMPOUND:]
synonym: "4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoic acid" EXACT [ChemIDplus:]
synonym: "C14H14N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(CNc3ccc(cc3)C(O)=O)=Nc2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,20,22H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBFYVDCHGVNRBH-BQFCJWLECX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2134-76-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00921 "KEGG COMPOUND"
xref: Beilstein:1226443 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:17839
relationship: has_functional_parent CHEBI:38794

[Term]
id: CHEBI:27623
name: 4-\{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino\}benzoic acid
alt_id: CHEBI:8628
alt_id: CHEBI:45142
alt_id: CHEBI:334584
def: "A pteroic acid that has formula C14H12N6O3." []
synonym: "p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "Pteroic acid" RELATED [KEGG COMPOUND:]
synonym: "PTEROIC ACID" EXACT [MSDchem:]
synonym: "C14H12N6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21-22H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-HMBCAMDGCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:568723 "Beilstein Registry Number"
xref: ChemIDplus:119-24-4 "CAS Registry Number"
xref: KEGG COMPOUND:119-24-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07582 "KEGG COMPOUND"
xref: MSDchem:PT1 "MSDchem"
relationship: is_conjugate_base_of CHEBI:40856
relationship: is_conjugate_acid_of CHEBI:26376
is_a: CHEBI:38794
relationship: is_tautomer_of CHEBI:37055
relationship: is_tautomer_of CHEBI:37066
relationship: has_functional_parent CHEBI:18265

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20,22H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-UNJAEYECCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:325845 "Beilstein Registry Number"
is_a: CHEBI:38794
relationship: is_tautomer_of CHEBI:27623
relationship: is_tautomer_of CHEBI:37066
relationship: has_functional_parent CHEBI:44992
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,22H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-MTYWULPUCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:9723949 "Beilstein Registry Number"
is_a: CHEBI:38794
relationship: is_tautomer_of CHEBI:27623
relationship: is_tautomer_of CHEBI:37055

[Term]
id: CHEBI:23152
name: chlorophenoxyacetic acid
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:8075

[Term]
id: CHEBI:28854
name: (2,4-dichlorophenoxy)acetic acid
alt_id: CHEBI:910
alt_id: CHEBI:391099
alt_id: CHEBI:48791
def: "A chlorophenoxyacetic acid that has formula C8H6Cl2O3." []
synonym: "Hedonal" EXACT [NIST Chemistry WebBook:]
synonym: "Trinoxol" EXACT [NIST Chemistry WebBook:]
synonym: "(2,4-Dichlorphenoxy)essigsaeure" EXACT [ChEBI:]
synonym: "(2,4-dichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dichlorphenoxyessigsaeure" EXACT [ChEBI:]
synonym: "2,4-D" RELATED [KEGG COMPOUND:]
synonym: "2,4-Dichlorophenoxyacetate" EXACT [KEGG COMPOUND:]
synonym: "2,4-Dichlorophenoxyacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H6Cl2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1ccc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVSKIKFHRZPJSS-WXRBYKJCCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1214242 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:94-75-7 "CAS Registry Number"
xref: ChemIDplus:94-75-7 "CAS Registry Number"
xref: Gmelin:51306 "Gmelin Registry Number"
xref: KEGG COMPOUND:94-75-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03664 "KEGG COMPOUND"
xref: MSDchem:CFA "MSDchem"
is_a: CHEBI:23152
relationship: has_role CHEBI:26841
relationship: is_conjugate_acid_of CHEBI:19351
relationship: has_role CHEBI:23582

[Term]
id: CHEBI:27903
name: (2,4,5-trichlorophenoxy)acetic acid
alt_id: CHEBI:897
alt_id: CHEBI:428210
def: "A chlorophenoxyacetic acid that has formula C8H5Cl3O3." []
synonym: "Esteron 245" EXACT [NIST Chemistry WebBook:]
synonym: "(2,4,5-Trichlorphenoxy)essigsaeure" EXACT [ChEBI:]
synonym: "Trioxone" EXACT [NIST Chemistry WebBook:]
synonym: "(2,4,5-trichlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4,5-T" EXACT [ChemIDplus:]
synonym: "2,4,5-Trichlorphenoxyessigsaeure" EXACT [ChEBI:]
synonym: "2,4,5-Trichlorophenoxyacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H5Cl3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1cc(Cl)c(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMYMJHWAQXWPDB-XWKXFZRBCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2055620 "Beilstein Registry Number"
xref: Gmelin:434052 "Gmelin Registry Number"
xref: ChemIDplus:93-76-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:93-76-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07100 "KEGG COMPOUND"
xref: KEGG COMPOUND:93-76-5 "CAS Registry Number"
is_a: CHEBI:23152
relationship: has_role CHEBI:23582
relationship: is_conjugate_acid_of CHEBI:19331
relationship: has_role CHEBI:26841

[Term]
id: CHEBI:1808
name: (4-chlorophenoxy)acetic acid
alt_id: CHEBI:395656
def: "A chlorophenoxyacetic acid that has formula C8H7ClO3." []
synonym: "(p-chlorophenoxy)acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-Chlorphenoxyessigsaeure" EXACT [ChEBI:]
synonym: "4-Chlorophenoxyacetate" EXACT [KEGG COMPOUND:]
synonym: "4-chlorophenoxyacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(4-chlorophenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-chlorophenoxyacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-CPA" EXACT [KEGG COMPOUND:]
synonym: "4-CPA" EXACT [ChemIDplus:]
synonym: "C8H7ClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SODPIMGUZLOIPE-KZFATGLACE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:122-88-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:122-88-3 "CAS Registry Number"
xref: Gmelin:397082 "Gmelin Registry Number"
xref: KEGG COMPOUND:122-88-3 "CAS Registry Number"
xref: ChemIDplus:1211804 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07088 "KEGG COMPOUND"
is_a: CHEBI:23152
relationship: is_conjugate_acid_of CHEBI:28739

[Term]
id: CHEBI:50099
name: (4-chloro-2-methylphenoxy)acetic acid
alt_id: CHEBI:512511
def: "A chlorophenoxyacetic acid that has formula C9H9ClO3." []
synonym: "2,4-MCPA" EXACT [ChemIDplus:]
synonym: "((4-chloro-o-tolyl)oxy)acetic acid," EXACT [ChemIDplus:]
synonym: "2-Methyl-4-chlorophenoxyacetic acid" EXACT [ChemIDplus:]
synonym: "MCPA" EXACT [ChemIDplus:]
synonym: "[(4-Chloro-o-tolyl)oxy]acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Methyl-4-chlorphenoxyessigsaeure" EXACT [ChemIDplus:]
synonym: "MCP" EXACT [ChemIDplus:]
synonym: "(4-chloro-2-methylphenoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agroxone" EXACT BRAND_NAME [ChemIDplus:]
synonym: "C9H9ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(Cl)ccc1OCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHKUVVPPKQRRBV-WXRBYKJCCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:94-74-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:94-74-6 "CAS Registry Number"
xref: Beilstein:2051752 "Beilstein Registry Number"
is_a: CHEBI:23152
relationship: has_role CHEBI:24527

[Term]
id: CHEBI:8075
name: phenoxyacetic acid
alt_id: CHEBI:391546
def: "A monocarboxylic acid used in the manufacture of pharmaceuticals, pesticides, fungicides and dyes." []
synonym: "phenoxacetic acid" EXACT [ChEBI:]
synonym: "POA" EXACT [ChemIDplus:]
synonym: "Phenoxyacetate" EXACT [KEGG COMPOUND:]
synonym: "Phenoxyessigsaeure" EXACT [ChEBI:]
synonym: "phenoxyacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenoxyethanoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Phenoxyacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C8H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCPDWSOZIOUXRV-BGGKNDAXCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:122-59-8 "CAS Registry Number"
xref: Beilstein:907949 "Beilstein Registry Number"
xref: Gmelin:142730 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:122-59-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02181 "KEGG COMPOUND"
xref: KEGG COMPOUND:122-59-8 "CAS Registry Number"
xref: CiteXplore:14687482 "PubMed citation"
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:38846

[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:44723
alt_id: CHEBI:30862
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" EXACT [ChemIDplus:]
synonym: "hexahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "C4H5N3O4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1NC(=O)NC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/f/h5-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRFZLMWJJPULRF-BJFVQBFXCG" EXACT InChIKey [ChEBI:]
xref: MSDchem:OXC "MSDchem"
xref: Beilstein:167335 "Beilstein Registry Number"
xref: ChemIDplus:499-09-2 "CAS Registry Number"
is_a: CHEBI:38779
is_a: CHEBI:25384

[Term]
id: CHEBI:15425
name: proclavaminic acid
alt_id: CHEBI:14888
alt_id: CHEBI:8437
alt_id: CHEBI:12883
alt_id: CHEBI:44967
def: "An azetidine that has formula C8H14N2O4." []
synonym: "5-amino-2,4,5-trideoxy-2-(2-oxo-1-azetidinyl)-D-threo-pentonic acid" EXACT [ChemIDplus:]
synonym: "(2S,3R)-5-amino-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "proclavaminic acid" EXACT [UniProt:]
synonym: "Proclavaminate" EXACT [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: "5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID" EXACT [MSDchem:]
synonym: "C8H14N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMCINKPVAOXDJH-UWIJTVLJDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3651348 "Beilstein Registry Number"
xref: ChemIDplus:112240-59-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06658 "KEGG COMPOUND"
xref: MSDchem:PCV "MSDchem"
is_a: CHEBI:38777
is_a: CHEBI:25384
relationship: is_tautomer_of CHEBI:57302

[Term]
id: CHEBI:32963
name: amidinoproclavaminic acid
alt_id: CHEBI:5562
alt_id: CHEBI:13765
def: "A guanidine that has formula C9H16N4O4." []
synonym: "Guanidinoproclavaminic acid" EXACT [KEGG COMPOUND:]
synonym: "Amidinoproclavaminate" EXACT [KEGG COMPOUND:]
synonym: "(2S,3R)-5-carbamimidamido-3-hydroxy-2-(2-oxoazetidin-1-yl)pentanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "amidinoproclavaminic acid" EXACT [UniProt:]
synonym: "C9H16N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12,16H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPNWPLYZGCKKFY-UASHLYDDDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06657 "KEGG COMPOUND"
xref: Beilstein:6148541 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15425
is_a: CHEBI:24436
relationship: is_tautomer_of CHEBI:58647

[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" EXACT [KEGG COMPOUND:]
synonym: "Deoxyguanidinoproclavaminic acid" EXACT [KEGG COMPOUND:]
synonym: "DEOXYGUANIDINOPROCLAVAMINIC ACID" EXACT [MSDchem:]
synonym: "C9H16N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,12,15H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYADDEKIZFRINK-LXGRIINFDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6145950 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06656 "KEGG COMPOUND"
xref: MSDchem:PCX "MSDchem"
relationship: has_functional_parent CHEBI:15425
is_a: CHEBI:24436
relationship: is_tautomer_of CHEBI:57303

[Term]
id: CHEBI:29091
name: nocardicin E
alt_id: CHEBI:25571
alt_id: CHEBI:14663
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMMOYDKOFASOBV-YCNXTOOTDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3598528 "Beilstein Registry Number"
xref: ChemIDplus:63555-59-9 "CAS Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "SQ 27860" EXACT [ChemIDplus:]
synonym: "1-Carbapen-2-em-3-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid" EXACT [IUPAC:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC=C(N1C(=O)C2)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSIMZHVOQZIAOY-DPHROQHVDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06669 "KEGG COMPOUND"
xref: Beilstein:8832318 "Beilstein Registry Number"
xref: ChemIDplus:82768-37-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "MM22383" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRPNUZWHFGSGRV-XHWMOMESDN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3338858 "PubMed citation"
xref: Beilstein:497581 "Beilstein Registry Number"
relationship: has_role CHEBI:36047
is_a: CHEBI:46634

[Term]
id: CHEBI:46701
name: pyrrolidinemonocarboxylic acid
synonym: "pyrrolidinemonocarboxylic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-PKSOQXRJCZ" EXACT 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
alt_id: CHEBI:102208
def: "A retinoic acid that has formula C20H28O2." []
synonym: "tretinoin" EXACT [ChemIDplus:]
synonym: "Stieva-A" EXACT BRAND_NAME [DrugBank:]
synonym: "Retisol-A" EXACT BRAND_NAME [DrugBank:]
synonym: "Vesanoid" EXACT BRAND_NAME [DrugBank:]
synonym: "Retin-A" EXACT BRAND_NAME [DrugBank:]
synonym: "Renova" EXACT 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)" EXACT [KEGG COMPOUND:]
synonym: "AGN 100335" EXACT [KEGG COMPOUND:]
synonym: "Ro 1-5488" EXACT [KEGG COMPOUND:]
synonym: "(all-E)-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Retinoic acid" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Vitamin A1 acid" EXACT [KEGG COMPOUND:]
synonym: "beta-Retinoic acid" EXACT [KEGG COMPOUND:]
synonym: "Vitamin A acid" EXACT [KEGG COMPOUND:]
synonym: "3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexene-1-yl)-2,4,6,8-nonatetraenoic acid (ECL)" EXACT [KEGG COMPOUND:]
synonym: "all-trans-beta-Retinoic acid" EXACT [KEGG COMPOUND:]
synonym: "Tretin M" EXACT [KEGG COMPOUND:]
synonym: "Acide retinoique (French) (DSL)" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Vitamin A acid" EXACT [KEGG COMPOUND:]
synonym: "Retinoic acid" EXACT [KEGG COMPOUND:]
synonym: "all-(E)-Retinoic acid" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Tretinoin" EXACT [KEGG COMPOUND:]
synonym: "trans-Retinoic acid" EXACT [KEGG COMPOUND:]
synonym: "RETINOIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-FWNNKZREDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:302-79-4 "CAS Registry Number"
xref: DrugBank:DB00755 "DrugBank"
xref: Beilstein:2057223 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01090019 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00777 "KEGG COMPOUND"
xref: KEGG COMPOUND:302-79-4 "CAS Registry Number"
xref: MSDchem:REA "MSDchem"
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" EXACT [JCBN:]
synonym: "(11Z)-retinoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-PFYLNFICDP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01090024 "LIPID MAPS instance"
xref: Beilstein:2622578 "Beilstein Registry Number"
is_a: CHEBI:26536

[Term]
id: CHEBI:6067
name: isotretinoin
alt_id: CHEBI:113928
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" EXACT [ChemIDplus:]
synonym: "isotretinoine" EXACT INN [ChemIDplus:]
synonym: "isotretinoino" EXACT [ChemIDplus:]
synonym: "13-cis-retinoic acid" EXACT [JCBN:]
synonym: "Neovitamin A acid" EXACT [ChemIDplus:]
synonym: "Accutane" EXACT BRAND_NAME [DrugBank:]
synonym: "Amnesteem" EXACT BRAND_NAME [DrugBank:]
synonym: "(7E,9E,11E,13Z)-retinoic acid" EXACT [JCBN:]
synonym: "Claravis" EXACT BRAND_NAME [DrugBank:]
synonym: "isotretinoinum" EXACT INN [ChemIDplus:]
synonym: "13-RA" EXACT [ChemIDplus:]
synonym: "isotretinoin" RELATED INN [ChemIDplus:]
synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC1=C(\\C=C\\C(C)=C\\C=C\\C(C)=C/C(O)=O)C(C)(C)CCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-WWZGNHTLDJ" EXACT InChIKey [ChEBI:]
xref: Patent:US4556518 "Patent"
xref: LIPID MAPS:LMPR01090021 "LIPID MAPS instance"
xref: KEGG DRUG:D00348 "KEGG DRUG"
xref: ChemIDplus:4759-48-2 "CAS Registry Number"
xref: Beilstein:1885770 "Beilstein Registry Number"
xref: Patent:EP111325 "Patent"
xref: DrugBank:DB00982 "DrugBank"
is_a: CHEBI:26536
relationship: has_role CHEBI:50176

[Term]
id: CHEBI:46891
name: azetidinecarboxylic acid
synonym: "azetidinecarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:38777

[Term]
id: CHEBI:38108
name: azetidine-2-carboxylic acid
alt_id: CHEBI:147299
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IADUEWIQBXOCDZ-BRMMOCHJCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:108467 "Beilstein Registry Number"
xref: Beilstein:80680 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "L-Azetidine 2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "(2S)-azetidine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azetidyl-2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-(-)-Azetidine-2-carboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCN1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IADUEWIQBXOCDZ-KIBXGKIZDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2133-34-8 "CAS Registry Number"
xref: Beilstein:80678 "Beilstein Registry Number"
xref: Beilstein:3648544 "Beilstein Registry Number"
xref: KEGG COMPOUND:2133-34-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08267 "KEGG COMPOUND"
is_a: CHEBI:38108
relationship: is_enantiomer_of CHEBI:38109

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-JXDPWPHVDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:6611716 "Beilstein Registry Number"
is_a: CHEBI:25520
relationship: is_enantiomer_of CHEBI:38114
relationship: has_functional_parent CHEBI:6198

[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" EXACT [KEGG COMPOUND:]
synonym: "nicotianamine" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-ZMELEOKDDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:8163098 "Beilstein Registry Number"
xref: ChemIDplus:34441-14-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05324 "KEGG COMPOUND"
xref: KEGG COMPOUND:34441-14-0 "CAS Registry Number"
is_a: CHEBI:25520
relationship: is_enantiomer_of CHEBI:38113
relationship: has_functional_parent CHEBI:6198

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IADUEWIQBXOCDZ-BOGZQWFHDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:80679 "Beilstein Registry Number"
is_a: CHEBI:38108
relationship: is_enantiomer_of CHEBI:6198

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-KMOZRSQEDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:6575168 "Beilstein Registry Number"
is_a: CHEBI:25520
relationship: is_enantiomer_of CHEBI:17721
relationship: has_functional_parent CHEBI:38109

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-CHIFUWKCDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:6281405 "Beilstein Registry Number"
is_a: CHEBI:25520
relationship: is_enantiomer_of CHEBI:38115
relationship: has_functional_parent CHEBI:38109

[Term]
id: CHEBI:25427
name: mugineic acids
synonym: "mugineic acid family phytosiderophores" EXACT [UniProt:]
synonym: "MAs" EXACT [ChEBI:]
relationship: has_role CHEBI:38155
is_a: CHEBI:27093
is_a: CHEBI:46891

[Term]
id: CHEBI:25426
name: mugineic acid
def: "A mugineic acid that has formula C12H20N2O8." []
synonym: "4-[(2S)-2-carboxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJRGEVKCJPPZIT-QKCMVPICDC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:69199-37-7 "CAS Registry Number"
xref: Beilstein:5884020 "Beilstein Registry Number"
is_a: CHEBI:25427
relationship: is_conjugate_acid_of CHEBI:58505

[Term]
id: CHEBI:38158
name: 3-hydroxymugineic acid
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPIOQLJXMZWNFJ-LEONGQAZDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:74235-23-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:25426

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPIOQLJXMZWNFJ-YZLCIIFZDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:5886036 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:25426
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUZKLRTTYZOCSD-ZMELEOKDDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5301911 "Beilstein Registry Number"
xref: ChemIDplus:74235-24-8 "CAS Registry Number"
xref: Beilstein:5301912 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:25426
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQYFTKWTXJZWBK-QKCMVPICDD" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:25426
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSBHIGYNXQIUQY-CJRRTVQHDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:7825879 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C12H21N3O6" RELATED FORMULA [ChEBI:]
synonym: "NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRGPXXHMOXVMMM-HHCUJAEKCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34441-14-0 "CAS Registry Number"
is_a: CHEBI:25427

[Term]
id: CHEBI:352108
name: (2S,3R)-3-ethyl-1-[(4-methylphenyl)sulfonyl]-4-oxoazetidine-2-carboxylic acid
alt_id: CHEBI:39788
is_a: CHEBI:46891
is_a: CHEBI:46959
is_a: CHEBI:35358

[Term]
id: CHEBI:46927
name: dioxanecarboxylic acid
synonym: "dioxanecarboxylic acids" EXACT [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" EXACT [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-" EXACT [ChemIDplus:]
synonym: "C21H12O7" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc4cc(O)ccc34)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZTDTCNHAFUJOG-LQFNOIFHCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3301-79-9 "CAS Registry Number"
xref: Beilstein:54341 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:31624
is_a: CHEBI:25384

[Term]
id: CHEBI:48155
name: tetrahydrofurancarboxylic acid
synonym: "tetrahydrofurancarboxylic acids" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:26961

[Term]
id: CHEBI:48512
name: pyranmonocarboxylic acid
synonym: "pyranmonocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:26407

[Term]
id: CHEBI:48652
name: 1,3-thiazolemonocarboxylic acid
synonym: "1,3-thiazolemonocarboxylic acids" EXACT [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:117485
alt_id: CHEBI:12731
def: "A 1,3-thiazolemonocarboxylic acid that has formula C11H8N2O3S2." []
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" EXACT [ChemIDplus:]
synonym: "(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid" EXACT [ChemIDplus:]
synonym: "(S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid" EXACT [ChemIDplus:]
synonym: "Photinus luciferin" EXACT [KEGG COMPOUND:]
synonym: "Photinus luciferin" EXACT [UniProt:]
synonym: "C11H8N2O3S2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJGNCJDXODQBOB-FCEAYJIEDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2591-17-5 "CAS Registry Number"
xref: Gmelin:30484 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02740 "KEGG COMPOUND"
is_a: CHEBI:37947
is_a: CHEBI:48652

relationship: has_role CHEBI:25078

[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 [UniProt:]
synonym: "Oxidized Photinus luciferin" EXACT [KEGG COMPOUND:]
synonym: "C10H6N2O2S2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc(sc2c1)C1=NC(=O)CS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJVOROULKOMTKG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:919274 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03797 "KEGG COMPOUND"
relationship: has_role CHEBI:25747
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
relationship: has_functional_parent CHEBI:16761

[Term]
id: CHEBI:48683
name: piperazinecarboxylic acid
synonym: "piperazinecarboxylic acids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-SGLXVXOJDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6384611 "Beilstein Registry Number"
is_a: CHEBI:48683
relationship: is_conjugate_acid_of CHEBI:55358
relationship: is_enantiomer_of CHEBI:55392

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSSXHAMIXJGYCS-PLBDYLFSDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:7019323 "Beilstein Registry Number"
is_a: CHEBI:48683
relationship: is_enantiomer_of CHEBI:55357
relationship: is_conjugate_acid_of CHEBI:55393

[Term]
id: CHEBI:48691
name: 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid
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: "C9H12O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25384

[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" EXACT [KEGG COMPOUND:]
synonym: "cis-3-(2-carboxyethyl)-3,5-cyclohexadiene-1,2-diol" EXACT [UniProt:]
synonym: "cis-3-(2-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKDFGWAXBBGKMR-MWXBQNGFDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11588 "KEGG COMPOUND"
is_a: CHEBI:48691
relationship: is_enantiomer_of CHEBI:48690

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKDFGWAXBBGKMR-LUPCCAALDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48691
relationship: is_enantiomer_of CHEBI:10472

[Term]
id: CHEBI:48866
name: thiadiazolecarboxylic acid
synonym: "thiadiazolecarboxylic acids" EXACT [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" EXACT [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:568785
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
alt_id: CHEBI:42629
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:48895
name: thiazepinemonocarboxylic acid
synonym: "thiazepinemonocarboxylic acids" EXACT [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:12884
alt_id: CHEBI:4558
alt_id: CHEBI:14146
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" EXACT [KEGG COMPOUND:]
synonym: "C8H12N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC(=O)N1[C@@H]([C@@H](CCN)O2)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BONQGFBLZGPXMG-IISQYJFEDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6143854 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06659 "KEGG COMPOUND"
is_a: CHEBI:25384
relationship: is_tautomer_of CHEBI:57301

[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" EXACT [KEGG COMPOUND:]
synonym: "C8H10N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC(=O)N1[C@H](C(O)=O)\\C(O2)=C\\CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQHALSXZONOXGJ-BTSSSDDLDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3610424 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06660 "KEGG COMPOUND"
is_a: CHEBI:25384
relationship: is_tautomer_of CHEBI:57300

[Term]
id: CHEBI:50730
name: montelukast
alt_id: CHEBI:6992
alt_id: CHEBI:49756
alt_id: CHEBI:147447
def: "An alkyl sulfide that has formula C35H36ClNO3S." []
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" EXACT [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" EXACT [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: "MONTELUKAST" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCHDWCPVSPXUMX-WCQBWMPADJ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1886997 "Patent"
xref: KEGG COMPOUND:158966-92-8 "CAS Registry Number"
xref: ChemIDplus:158966-92-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07482 "KEGG COMPOUND"
xref: Beilstein:7896575 "Beilstein Registry Number"
xref: DrugBank:DB00471 "DrugBank"
xref: MSDchem:MTK "MSDchem"
is_a: CHEBI:26513
relationship: has_role CHEBI:49159
is_a: CHEBI:25384
is_a: CHEBI:22327
relationship: is_conjugate_acid_of CHEBI:49165
relationship: has_role CHEBI:49167

[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" EXACT [Patent:]
synonym: "C35H35ClN2OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC1)CC#N)c1cccc(\\C=C\\c2ccc3ccc(Cl)cc3n2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFNFSZSLPYLMBG-LDXVMNHOBP" EXACT InChIKey [ChEBI:]
xref: Patent:EP1886997 "Patent"
relationship: has_functional_parent CHEBI:50730
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMMOYDKOFASOBV-XAUGWRBMDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63598-46-9 "CAS Registry Number"
xref: Beilstein:3598527 "Beilstein Registry Number"
is_a: CHEBI:25572
is_a: CHEBI:25384

[Term]
id: CHEBI:30863
name: 5-azaorotic acid
alt_id: CHEBI:400973
def: "A 1,3,5-triazine that has formula C4H3N3O4." []
synonym: "oxonic acid" EXACT [ChemIDplus:]
synonym: "1,4,5,6-tetrahydro-4,6-dioxo-1,3,5-triazine-2-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)/f/h5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYYCJUAHISIHTL-JYGMYEITCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:383990 "Beilstein Registry Number"
xref: ChemIDplus:937-13-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(1-naphthalenyloxy)acetic acid" EXACT [ChemIDplus:]
synonym: "(naphthalen-1-yloxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-naphthoxyacetic acid" EXACT [ChemIDplus:]
synonym: "1-naphthyloxyacetic acid" EXACT [ChemIDplus:]
synonym: "NAPHTHYLOXYACETIC ACID" EXACT [MSDchem:]
synonym: "C12H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)COc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O3/c13-12(14)8-15-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHRYSOFWKRRLMI-NDKGDYFDCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1912165 "Beilstein Registry Number"
xref: ChemIDplus:2976-75-2 "CAS Registry Number"
xref: Gmelin:2157801 "Gmelin Registry Number"
xref: MSDchem:NOA "MSDchem"
relationship: has_functional_parent CHEBI:10319
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" EXACT [ChemIDplus:]
synonym: "beta-naphthoxyacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-naphthoxyacetic acid" EXACT [ChemIDplus:]
synonym: "O-(2-naphthyl)glycolic acid" EXACT [ChemIDplus:]
synonym: "beta-naphthyloxyacetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-NOXA" EXACT [NIST Chemistry WebBook:]
synonym: "(beta-naphthalenyloxy)acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(2-naphthyloxy)acetic acid" EXACT [ChemIDplus:]
synonym: "NOXA" EXACT [ChemIDplus:]
synonym: "C12H10O3" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)COc1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZCJYMOBWVJQGV-NDKGDYFDCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1074148 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:120-23-0 "CAS Registry Number"
xref: ChemIDplus:120-23-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "N-hydroxy-N-succinylputrescine" EXACT [ChEBI:]
synonym: "C8H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "NCCCCN(O)C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJMSTRBGVUJGAI-XWKXFZRBCE" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMTPETIUERTJQL-VIPGNQIUCV" EXACT 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 monocarboxylic acid that has formula C8H6O5." []
synonym: "3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Stipitatate" EXACT [KEGG COMPOUND:]
synonym: "stipitatic acid" EXACT [UniProt:]
synonym: "C8H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc(O)cc(=O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANEBWDNUQVPSJT-QIQUEDJNCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2723909 "Beilstein Registry Number"
xref: ChemIDplus:4440-39-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01853 "KEGG COMPOUND"
xref: KEGG COMPOUND:4440-39-5 "CAS Registry Number"
is_a: CHEBI:25384
relationship: has_parent_hydride CHEBI:37519


[Term]
id: CHEBI:31174
name: adapalene
alt_id: CHEBI:344450
def: "A polycyclic alkane that has formula C28H28O3." []
synonym: "adapalene" RELATED INN [ChemIDplus:]
synonym: "adapaleno" EXACT INN [ChemIDplus:]
synonym: "6-(3-(1-Adamantyl)-4-methoxyphenyl)-2-naphthoic acid" EXACT [ChemIDplus:]
synonym: "Adaferin" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "adapalenum" EXACT INN [ChemIDplus:]
synonym: "C28H28O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1C23CC4CC(CC(C4)C2)C3)-c5ccc6cc(ccc6c5)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZCDAPDGXCYOEH-PKRZOPRNCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:106685-40-9 "CAS Registry Number"
xref: DrugBank:DB00210 "DrugBank"
xref: KEGG DRUG:D01112 "KEGG DRUG"
xref: Patent:US4717720 "Patent"
xref: Patent:EP199636 "Patent"
is_a: CHEBI:35713
is_a: CHEBI:25384
relationship: has_role CHEBI:50177
relationship: has_role CHEBI:35475

[Term]
id: CHEBI:50648
name: alitretinoin
alt_id: CHEBI:133216
def: "A retinoid that has formula C20H28O2." []
synonym: "alitretinoine" EXACT INN [ChEBI:]
synonym: "9-cis-Tretinoin" EXACT [ChemIDplus:]
synonym: "alitretinoinum" EXACT INN [ChEBI:]
synonym: "alitretinoina" EXACT 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" EXACT [IUPAC:]
synonym: "9(Z)-Retinoic acid" EXACT [ChemIDplus:]
synonym: "Panretin" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHGAZHPCJJPHSC-HMSKTFJBDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5300-03-8 "CAS Registry Number"
xref: LIPID MAPS:LMPR01090022 "LIPID MAPS instance"
xref: KEGG DRUG:D02815 "KEGG DRUG"
xref: DrugBank:DB00523 "DrugBank"
is_a: CHEBI:26537
relationship: has_role CHEBI:35610
is_a: CHEBI:25384

[Term]
id: CHEBI:50173
name: all-trans-acitretin
alt_id: CHEBI:269652
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" EXACT INN [ChemIDplus:]
synonym: "(all-E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid" EXACT [ChemIDplus:]
synonym: "Acitretina" EXACT [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" EXACT [ChemIDplus:]
synonym: "Acitretinum" EXACT [ChemIDplus:]
synonym: "Etretin" EXACT [ChemIDplus:]
synonym: "Neotigason" EXACT BRAND_NAME [ChEBI:]
synonym: "Soriatane" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-CDPNKHFKDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2458933 "Beilstein Registry Number"
xref: Patent:DE2414619 "Patent"
xref: ChemIDplus:55079-83-9 "CAS Registry Number"
xref: DrugBank:DB00459 "DrugBank"
xref: KEGG DRUG:D02754 "KEGG DRUG"
xref: Patent:US4105681 "Patent"
relationship: has_role CHEBI:50176
is_a: CHEBI:50172
is_a: CHEBI:26537
is_a: CHEBI:25384

[Term]
id: CHEBI:50899
name: 3-cyclopentylpropionic acid
def: "A monocarboxylic acid that has formula C8H14O2." []
synonym: "Cyclopentanepropionic acid" EXACT [ChemIDplus:]
synonym: "3-cyclopentylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclopentanepropanoic acid" EXACT [ChemIDplus:]
synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)CCC1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2/c9-8(10)6-5-7-3-1-2-4-7/h7H,1-6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRPLANDPDWYOMZ-BGGKNDAXCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1929215 "Beilstein Registry Number"
xref: ChemIDplus:140-77-2 "CAS Registry Number"
is_a: CHEBI:25384

[Term]
id: CHEBI:9463
name: testosterone cypionate
def: "A sterol ester that has formula C27H40O3." []
synonym: "testosterone 17beta-cyclopentylpropionate" EXACT [NIST Chemistry WebBook:]
synonym: "Testosterone cypionate" EXACT [KEGG COMPOUND:]
synonym: "testosterone 17beta-cyclopentanepropionate" EXACT [NIST Chemistry WebBook:]
synonym: "testosterone 17beta-cypionate" EXACT [NIST Chemistry WebBook:]
synonym: "3-oxoandrost-4-en-17beta-yl 3-cyclopentylpropanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Testosterone cyclopentylpropionate" EXACT [ChemIDplus:]
synonym: "Testosterone cyclopentanepropionate" EXACT [ChemIDplus:]
synonym: "C27H40O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]24[H])OC(=O)CCC5CCCC5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPFVBGJFAYZEBE-ZLQWOROUBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08156 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-20-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:58-20-8 "CAS Registry Number"
xref: KEGG DRUG:D00957 "KEGG DRUG"
xref: Beilstein:3174363 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020074 "LIPID MAPS instance"
xref: DrugBank:DB00624 "DrugBank"
relationship: has_functional_parent CHEBI:50899
relationship: has_functional_parent CHEBI:17347
is_a: CHEBI:35915

[Term]
id: CHEBI:2972
name: baclofen
alt_id: CHEBI:132869
def: "A primary amine that has formula C10H12ClNO2." []
synonym: "4-Amino-3-(4-chlorophenyl)butyric acid" EXACT [ChemIDplus:]
synonym: "beta-(Aminomethyl)-4-chlorobenzenepropanoic acid" EXACT [ChemIDplus:]
synonym: "baclofeno" EXACT INN [WHO MedNet:]
synonym: "beta-(Aminomethyl)-p-chlorohydrocinnamic acid" EXACT [ChemIDplus:]
synonym: "beta-(p-Chlorophenyl)-gamma-aminobutyric acid" EXACT [ChemIDplus:]
synonym: "baclofene" EXACT INN [WHO MedNet:]
synonym: "gamma-Amino-beta-(p-chlorophenyl)butyric acid" EXACT [ChemIDplus:]
synonym: "DL-Baclofen" EXACT [ChemIDplus:]
synonym: "baclofen" RELATED INN [WHO MedNet:]
synonym: "beta-(4-Chlorophenyl)gaba" EXACT [ChemIDplus:]
synonym: "baclofenum" EXACT INN [WHO MedNet:]
synonym: "(+-)-Baclofen" EXACT [ChemIDplus:]
synonym: "4-amino-3-(4-chlorophenyl)butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-4-Amino-3-p-chlorophenylbutanoic acid" EXACT [ChemIDplus:]
synonym: "C10H12ClNO2" RELATED FORMULA [KEGG DRUG:]
synonym: "NCC(CC(O)=O)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPYSYYIEGFHWSV-NDKGDYFDCG" EXACT InChIKey [ChEBI:]
xref: Patent:NL6407755 "Patent"
xref: KEGG DRUG:D00241 "KEGG DRUG"
xref: Beilstein:2104494 "Beilstein Registry Number"
xref: DrugBank:DB00181 "DrugBank"
xref: ChemIDplus:1134-47-0 "CAS Registry Number"
xref: Patent:US3471548 "Patent"
is_a: CHEBI:25384
is_a: CHEBI:32877
relationship: has_role CHEBI:51371
relationship: has_role CHEBI:35488
relationship: has_role CHEBI:51373

[Term]
id: CHEBI:51617
name: 5-carboxyfluorescein
def: "A monocarboxylic acid that has formula C21H12O7." []
synonym: "4-Carboxyfluorescein" EXACT [ChemIDplus:]
synonym: "3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-FAM" EXACT [ChEBI:]
synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthene)-5-carboxylic acid, 3',6-dihydroxy-3-oxo-" EXACT [ChemIDplus:]
synonym: "4(5)-Carboxyfluorescein" EXACT [ChemIDplus:]
synonym: "C21H12O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2c(c1)C(=O)OC23c4ccc(O)cc4Oc5cc(O)ccc35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJYVEMPWNAYQQN-LQFNOIFHCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:57037 "Beilstein Registry Number"
xref: ChemIDplus:76823-03-5 "CAS Registry Number"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:31624
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51619
name: 5(6)-carboxy-2',7'-dichlorofluorescein
def: "A monocarboxylic acid 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: "2',7'-dichloro-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDCF" EXACT [ChemIDplus:]
synonym: "C21H10Cl2O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2c(c1)C(=O)OC23c4cc(Cl)c(O)cc4Oc5cc(O)c(Cl)cc35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGZVUTYDEVUNMK-HXTKINSTCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111843-78-8 "CAS Registry Number"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:31624
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C12H10O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2C(CC(O)=O)=CC(=O)Oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEKAXIFHLIITGV-NDKGDYFDCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:221128 "Beilstein Registry Number"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:28794
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51783
name: ATTO 425-2
def: "A 7-aminocoumarin that has formula C22H27NO6." []
synonym: "ATTO 425 free acid" EXACT [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)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(O)=O)c3cc2OC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNDDWSAHNYBXKY-LQFNOIFHCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25384
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51784
name: ATTO 425-3
def: "A pyrrolidinone that has formula C26H30N2O8." []
synonym: "ATTO 425 succinimidyl ester" EXACT [ChEBI:]
synonym: "ATTO 425 NHS-ester" EXACT [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)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(=O)ON4C(=O)CCC4=O)c3cc2OC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUEQEMDTFPYCDY-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:51783

[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" EXACT [ChEBI:]
synonym: "C28H33N3O7" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCN4C(=O)C=CC4=O)c3cc2OC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUWXBTJMNRLPKT-PKRZOPRNCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:51783

[Term]
id: CHEBI:51786
name: ATTO 425-7
def: "A thiabicycloalkane that has formula C37H53N5O7S." []
synonym: "ATTO 425 biotin derivative" EXACT [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)C1=Cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2OC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h38-41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPVYZZMUDCZDQO-IZLYUUADCM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38297
relationship: has_functional_parent CHEBI:51783

[Term]
id: CHEBI:34847
name: metrizoic acid
def: "A monocarboxylic acid that has formula C12H11I3N2O4." []
synonym: "3-(acetylamino)-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid" EXACT [ChemIDplus:]
synonym: "acidum metrizoicum" EXACT [ChemIDplus:]
synonym: "Metrizoic acid" EXACT [KEGG COMPOUND:]
synonym: "3-acetamido-2,4,6-triiodo-5-N-methylacetamidobenzoic acid" EXACT [ChemIDplus:]
synonym: "3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid" EXACT [ChemIDplus:]
synonym: "acide metrizoique" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGGDNPWHMNJRFN-YDDJAZEHCT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1949-45-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14165 "KEGG COMPOUND"
xref: Patent:GB973881 "Patent"
xref: ChemIDplus:1949-45-7 "CAS Registry Number"
xref: ChemIDplus:2822724 "Beilstein Registry Number"
is_a: CHEBI:25384
relationship: has_role CHEBI:37338

[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" EXACT [ChEBI:]
synonym: "C14H15BF2N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)n2c1C=C3C=CC(CCC(O)=O)=[N+]3[B-]2(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJDJEJIINKBPHY-UYBDAZJACE" EXACT InChIKey [ChEBI:]
xref: Beilstein:9347491 "Beilstein Registry Number"
relationship: has_role CHEBI:51217
is_a: CHEBI:51123
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:51107

[Term]
id: CHEBI:52125
name: (6,8-difluoro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
alt_id: CHEBI:273084
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOOHJLFUKMXKKO-YAQRNVERCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:8070561 "Beilstein Registry Number"
is_a: CHEBI:25384
relationship: has_functional_parent CHEBI:51660

[Term]
id: CHEBI:3561
name: cetirizine
alt_id: CHEBI:211185
def: "A monocarboxylic acid that has formula C21H25ClN2O3." []
synonym: "Cetirizin" EXACT [ChEBI:]
synonym: "cetirizine" RELATED INN [KEGG DRUG:]
synonym: "cetirizine" RELATED INN [ChEBI:]
synonym: "(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetirizina" EXACT INN [ChemIDplus:]
synonym: "cetirizinum" EXACT INN [ChemIDplus:]
synonym: "C21H25ClN2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKLPARSLTMPFCP-LNNLXFCOCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83881-51-0 "CAS Registry Number"
xref: KEGG DRUG:D07662 "KEGG DRUG"
xref: KEGG COMPOUND:C07778 "KEGG COMPOUND"
xref: KEGG COMPOUND:83881-51-0 "CAS Registry Number"
xref: DrugBank:DB00341 "DrugBank"
is_a: CHEBI:25384
relationship: has_role CHEBI:50857

[Term]
id: CHEBI:52448
name: amino monocarboxylic acid
synonym: "amino monocarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:25384

[Term]
id: CHEBI:6039
name: isopimaric acid
alt_id: CHEBI:542460
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXYATHGRPJZBNA-APUCWPSHDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2293612 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09118 "KEGG COMPOUND"
xref: KEGG COMPOUND:5835-26-7 "CAS Registry Number"
xref: ChemIDplus:5835-26-7 "CAS Registry Number"
is_a: CHEBI:23849
is_a: CHEBI:38032
relationship: has_parent_hydride CHEBI:52280
is_a: CHEBI:25384


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFLLOBSXBJAGST-LQFNOIFHCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:25384
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:51107

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC22H27N2O3/h24-25H/q+1/b" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUXJFVSSOFFDHC-PVAWQTDQDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
is_a: CHEBI:25384
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:545959
name: homovanillic acid
alt_id: CHEBI:5758
synonym: "COc1cc(CC(O)=O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRMZSPFSDQBLIX-WXRBYKJCCZ" EXACT 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: "C18H20FN5O4" RELATED FORMULA [ChEBI:]
synonym: "CO\\N=C1/CN(CC1CN)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRCVYEYHRGVLOC-ZVBJBVFPDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D08012 "KEGG DRUG"
xref: Patent:EP688772 "Patent"
xref: ChemIDplus:175463-14-6 "CAS Registry Number"
xref: Patent:US5633262 "Patent"
xref: DrugBank:DB01155 "DrugBank"
xref: Beilstein:8361408 "Beilstein Registry Number"
xref: DrugBank:175463-14-6 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_role CHEBI:53559
relationship: has_role CHEBI:22582
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;/f/h26H;2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIYMVSQRGZEYAX-VEYXVOREDL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:210353-53-0 "CAS Registry Number"
xref: ChemIDplus:210353-53-0 "CAS Registry Number"
xref: DrugBank:DB01155 "DrugBank"
xref: KEGG DRUG:D02471 "KEGG DRUG"
xref: Beilstein:9176911 "Beilstein Registry Number"
is_a: CHEBI:38037
relationship: has_part CHEBI:101853
relationship: has_role CHEBI:22582
relationship: has_role CHEBI:53559

[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" EXACT [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" EXACT INN [DrugBank:]
synonym: "amlexanoxo" EXACT INN [DrugBank:]
synonym: "C16H14N2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)c1ccc2oc3nc(N)c(cc3c(=O)c2c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGRYPYWGNKJSDL-XFDRBGHPCI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01828 "KEGG DRUG"
xref: DrugBank:68302-57-8 "CAS Registry Number"
xref: DrugBank:DB01025 "DrugBank"
xref: ChemIDplus:68302-57-8 "CAS Registry Number"
xref: KEGG DRUG:68302-57-8 "CAS Registry Number"
xref: Beilstein:556384 "Beilstein Registry Number"
xref: ChEMBL:3989816 "PubMed citation"
xref: ChEMBL:12873507 "PubMed citation"
is_a: CHEBI:53792
is_a: CHEBI:25384
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:35475

[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" EXACT [ChEMBL:]
synonym: "2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID" EXACT [MSDchem:]
synonym: "C8H7NO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBHBHOSRLDPIHG-WXRBYKJCCE" EXACT InChIKey [ChEBI:]
xref: MSDchem:NPA "MSDchem"
is_a: CHEBI:25384
relationship: is_conjugate_acid_of CHEBI:53794

[Term]
id: CHEBI:53793
name: (4-hydroxy-3-nitrophenyl)acetyl group
def: "An acetyl group carrying a 4-hydroxy-3-nitrophenyl substituent at C-2." []
synonym: "(4-hydroxy-3-nitrophenyl)acetyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "NP" RELATED [ChEBI:]
synonym: "C8H6NO4" RELATED FORMULA [ChEBI:]
xref: CiteXplore:10932079 "PubMed citation"
xref: CiteXplore:6972973 "PubMed citation"
xref: CiteXplore:6969772 "PubMed citation"
xref: CiteXplore:6183362 "PubMed citation"
xref: CiteXplore:109567 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:546274

[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" EXACT [ChEBI:]
synonym: "NP-O-Su" EXACT [ChEBI:]
synonym: "C12H10N2O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(CC(=O)ON2C(=O)CCC2=O)cc1[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXEZCVSZMLAVNV-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6972973 "PubMed citation"
xref: ChemIDplus:75679-31-1 "CAS Registry Number"
xref: CiteXplore:6969772 "PubMed citation"
xref: CiteXplore:6967910 "PubMed citation"
xref: CiteXplore:6183362 "PubMed citation"
is_a: CHEBI:53165
relationship: has_part CHEBI:53793
relationship: has_functional_parent CHEBI:546274

[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" EXACT [ChEBI:]
synonym: "4-hydroxy-3-iodo-5-nitro-benzeneacetic acid" EXACT [ChemIDplus:]
synonym: "Nip-hapten" EXACT [ChemIDplus:]
synonym: "C8H6INO5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)Cc1cc(I)c(O)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6INO5/c9-5-1-4(3-7(11)12)2-6(8(5)13)10(14)15/h1-2,13H,3H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPWFDZXSCIFGNO-WXRBYKJCCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2646-51-7 "CAS Registry Number"
xref: CiteXplore:7673712 "PubMed citation"
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:]
xref: CiteXplore:7673712 "PubMed citation"
xref: CiteXplore:10932079 "PubMed citation"
xref: CiteXplore:6972973 "PubMed citation"
xref: CiteXplore:6969772 "PubMed citation"
xref: CiteXplore:6183362 "PubMed citation"
xref: CiteXplore:109567 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:53798

[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" EXACT [ChEBI:]
synonym: "NIP-O-Su" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGRJDGSLCNYUDZ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6972973 "PubMed citation"
xref: CiteXplore:6969772 "PubMed citation"
xref: CiteXplore:6967910 "PubMed citation"
xref: CiteXplore:6183362 "PubMed citation"
is_a: CHEBI:53165
relationship: has_part CHEBI:53797
relationship: has_functional_parent CHEBI:53798

[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" EXACT [ChEBI:]
synonym: "trimethylthiazolidin-4-carboxilic acid" EXACT [ChEBI:]
synonym: "thyazolidine" EXACT [ChEBI:]
synonym: "THYAZ" EXACT [ChEBI:]
synonym: "trimethylthiazolidin-4-carboxylic acid" EXACT [ChEBI:]
synonym: "C7H13NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC1NC(C(O)=O)C(C)(C)S1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO2S/c1-4-8-5(6(9)10)7(2,3)11-4/h4-5,8H,1-3H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQQSPQRNCBFBSG-BGGKNDAXCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18455-58-8 "CAS Registry Number"
xref: CiteXplore:7589115 "PubMed citation"
xref: CiteXplore:9130572 "PubMed citation"
xref: CiteXplore:7544181 "PubMed citation"
xref: Beilstein:124512 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "7-ACA" RELATED [KEGG COMPOUND:]
synonym: "7-Aminocephalosporanic acid" EXACT [KEGG COMPOUND:]
synonym: "3-acetoxymethyl-7beta-amino-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSHGZXNAXBPPDL-CRMGDZLBDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:957-68-6 "CAS Registry Number"
xref: ChemIDplus:957-68-6 "CAS Registry Number"
xref: Beilstein:8919572 "Beilstein Registry Number"
xref: CiteXplore:1384868 "PubMed citation"
xref: KEGG COMPOUND:C07756 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:23064
is_a: CHEBI:25384
relationship: is_tautomer_of CHEBI:58501

[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:11730
alt_id: CHEBI:20430
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "4-Imidazolone-5-propanoate" EXACT [KEGG COMPOUND:]
synonym: "4,5-Dihydro-4-oxo-5-imidazolepropanoate" EXACT [KEGG COMPOUND:]
synonym: "4-Imidazolone-5-propionic acid" EXACT [KEGG COMPOUND:]
synonym: "3-(5-oxo-4,5-dihydro-3H-imidazol-4-yl)propanoic acid" EXACT [UniProt:]
synonym: "C6H8N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC1NC=NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEXMLHKQVUFYME-AUDIXQRPCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17340-16-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03680 "KEGG COMPOUND"
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
is_a: CHEBI:25384

[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" EXACT [NIST Chemistry WebBook:]
synonym: "benzeneacetic acid" RELATED [ChEBI:]
synonym: "2-(p-Anisyl)acetic acid" EXACT [ChemIDplus:]
synonym: "(4-Methoxyphenyl)acetic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-Methoxyphenylacetic acid" EXACT [ChemIDplus:]
synonym: "Homoanisic acid" EXACT [ChemIDplus:]
synonym: "p-methoxy-alpha-toluic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(4-methoxyphenyl)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methoxybenzeneacetic acid" EXACT [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CC(O)=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRPFNQUDKRYCNX-KZFATGLACK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3377143 "PubMed citation"
xref: Beilstein:1101737 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:104-01-8 "CAS Registry Number"
xref: ChemIDplus:104-01-8 "CAS Registry Number"
xref: CiteXplore:8911701 "PubMed citation"
xref: Gmelin:2758047 "Gmelin Registry Number"
is_a: CHEBI:25384
relationship: has_role CHEBI:33287
relationship: has_role CHEBI:24527
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" EXACT [ChemIDplus:]
synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid hydrate" EXACT [ChEBI:]
synonym: "(alphaS)-alpha-hydrazino-3,4-dihydroxy-alpha-methylbenzenepropanoic acid monohydrate" EXACT [ChEBI:]
synonym: "(S)-(-)-carbidopa hydrate" EXACT [ChEBI:]
synonym: "carbidopa monohydrate" EXACT [DrugBank:]
synonym: "L-alpha-(3,4-dihydroxybenzyl)-alpha-hydrazinopropionic acid monohydrate" EXACT [ChEBI:]
synonym: "carbidopa" RELATED INN [ChemIDplus:]
synonym: "carbidopum monohydricum" EXACT [ChEBI:]
synonym: "(S)-carbidopa hydrate" EXACT [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" EXACT [ChEBI:]
synonym: "carbidopa hydrate" EXACT [ChEBI:]
synonym: "C10H16N2O5" RELATED FORMULA [ChEBI:]
synonym: "O.C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTAOMKOIBXZKND-NQNDPJCNDK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00190 "DrugBank"
xref: Patent:GB940596 "Patent"
xref: ChemIDplus:38821-49-7 "CAS Registry Number"
xref: KEGG DRUG:D00558 "KEGG DRUG"
xref: Patent:US3462536 "Patent"
xref: Patent:DE2062285 "Patent"
xref: Patent:DE2062332 "Patent"
xref: ChEMBL:10841799 "PubMed citation"
is_a: CHEBI:24631
is_a: CHEBI:35505
is_a: CHEBI:25384
is_a: CHEBI:33566
relationship: has_role CHEBI:59321
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:48560
relationship: has_part CHEBI:39585

[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" EXACT [ChEBI:]
synonym: "(-)-L-alpha-hydrazino-3,4-dihydroxy-alpha-methylhydrocinnamic acid" EXACT [ChemIDplus:]
synonym: "L-3-(3,4-dihydroxyphenyl)-2-methyl-2-hydrazinopropionic acid" EXACT [ChemIDplus:]
synonym: "(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(-)-carbidopa" EXACT [ChEBI:]
synonym: "(S)-carbidopa" EXACT [ChEBI:]
synonym: "carbidopum" EXACT INN [ChemIDplus:]
synonym: "L-alpha-methyldopahydrazine" EXACT [ChemIDplus:]
synonym: "C10H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZFNLOMSOLWIDK-GEPYNMGZDS" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00190 "DrugBank"
xref: ChemIDplus:28860-95-9 "CAS Registry Number"
xref: Beilstein:4189448 "Beilstein Registry Number"
xref: MSDchem:142 "MSDchem"
is_a: CHEBI:24631
is_a: CHEBI:25384
is_a: CHEBI:33566
relationship: has_role CHEBI:59321
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:48560

[Term]
id: CHEBI:27093
name: tricarboxylic acid
def: "An oxoacid containing three carboxy groups." []
synonym: "tricarboxylic acids" EXACT [ChEBI:]
synonym: "Trikarbonsaeure" EXACT [ChEBI:]
synonym: "Tricarbonsaeure" EXACT [ChEBI:]
synonym: "C3H3O6R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33575

[Term]
id: CHEBI:15939
name: glycyrrhizinic acid
alt_id: CHEBI:449663
alt_id: CHEBI:24418
alt_id: CHEBI:5508
def: "A diarsanetriide that has formula C42H62O16." []
synonym: "(3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid" EXACT [ChemIDplus:]
synonym: "glycyrrhizic acid" EXACT [UniProt:]
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: "Glycyrrhizic acid" EXACT [KEGG COMPOUND:]
synonym: "Glycyrrhizin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49,51,53H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPLVUJXQOOQHMX-IPPQKJMLDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:77922 "Beilstein Registry Number"
xref: ChemIDplus:1405-86-3 "CAS Registry Number"
xref: KEGG COMPOUND:1405-86-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02284 "KEGG COMPOUND"
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:20324
alt_id: CHEBI:11967
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" EXACT [KEGG COMPOUND:]
synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(\\C=C(/O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-BIPSREGODR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04451 "KEGG COMPOUND"
is_a: CHEBI:27093


[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" EXACT [KEGG COMPOUND:]
synonym: "4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate" EXACT [KEGG COMPOUND:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "4-carboxy-2-hydroxy-cis,cis-muconate" EXACT [ChEBI:]
synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(/C=C(/O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWLUKZXOQAQUFQ-WAUYPWEKDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04324 "KEGG COMPOUND"
is_a: CHEBI:16321


[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:20147
alt_id: CHEBI:1618
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YILAUJBAPQXZGM-KPFGWCCYCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1797015 "Beilstein Registry Number"
xref: ChemIDplus:3687-15-8 "CAS Registry Number"
xref: KEGG COMPOUND:89304-26-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01990 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-propene-1,2,3-tricarboxylic acid" EXACT [ChemIDplus:]
synonym: "achilleic acid" EXACT [ChemIDplus:]
synonym: "equisetic acid" EXACT [ChemIDplus:]
synonym: "citridic acid" EXACT [ChemIDplus:]
synonym: "C6H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC(=CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-CUNNJMNPCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:185280 "Gmelin Registry Number"
xref: ChemIDplus:499-12-7 "CAS Registry Number"
xref: Beilstein:1725828 "Beilstein Registry Number"
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:22210

[Term]
id: CHEBI:32806
name: trans-aconitic acid
alt_id: CHEBI:10719
alt_id: CHEBI:351088
alt_id: CHEBI:27070
def: "An aconitic acid that has formula C6H6O6." []
synonym: "(E)-1-propene-1,2,3-tricarboxylic acid" EXACT [ChemIDplus:]
synonym: "(1E)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E)-1-propene-1,2,3-tricarboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-MKDSTABLDG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1606182 "Gmelin Registry Number"
xref: Beilstein:1725830 "Beilstein Registry Number"
xref: ChemIDplus:4023-65-8 "CAS Registry Number"
xref: KEGG COMPOUND:4023-65-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02341 "KEGG COMPOUND"
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
alt_id: CHEBI:351084
def: "An aconitic acid that has formula C6H6O6." []
synonym: "(Z)-1-propene-1,2,3-tricarboxylic acid" EXACT [ChemIDplus:]
synonym: "(1Z)-prop-1-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1-propene-1,2,3-tricarboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTZCVFVGUGFEME-QECJGSJFDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725829 "Beilstein Registry Number"
xref: ChemIDplus:585-84-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00417 "KEGG COMPOUND"
xref: KEGG COMPOUND:585-84-2 "CAS Registry Number"
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:22935
alt_id: CHEBI:3226
alt_id: CHEBI:13920
def: "A tricarboxylic acid that has formula C7H8O6." []
synonym: "(1Z)-but-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Homo-cis-aconitate" EXACT [KEGG COMPOUND:]
synonym: "But-1-ene-1,2,4-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "cis-homoaconitic acid" EXACT [UniProt:]
synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC\\C(=C\\C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJYPZFUWWJSAKC-ANUQIFAMDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04002 "KEGG COMPOUND"
is_a: CHEBI:27093


[Term]
id: CHEBI:15668
name: (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
alt_id: CHEBI:10954
alt_id: CHEBI:279
alt_id: CHEBI:18629
synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid" EXACT [UniProt:]
synonym: "(E)-4-Oxobut-1-ene-1,2,4-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "(E)-4-oxobut-1-ene-1,2,4-tricarboxylate" EXACT [ChEBI:]
synonym: "C7H6O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C(\\CC(=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODTDYYZJDQGKQT-WYXCAQTFDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04434 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17516


[Term]
id: CHEBI:30769
name: citric acid
alt_id: CHEBI:41523
alt_id: CHEBI:340769
alt_id: CHEBI:23322
alt_id: CHEBI:3727
def: "A tricarboxylic acid that has formula C6H8O7." []
synonym: "H3cit" EXACT [IUPAC:]
synonym: "2-hydroxypropane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "citric acid" EXACT [UniProt:]
synonym: "Citronensaeure" EXACT [ChEBI:]
synonym: "CITRIC ACID" EXACT [MSDchem:]
synonym: "2-Hydroxytricarballylic acid" EXACT [KEGG COMPOUND:]
synonym: "Citric acid" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-1,2,3-propanetricarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRKNYBCHXYNGOX-CUNNJMNPCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:782061 "Beilstein Registry Number"
xref: Gmelin:4240 "Gmelin Registry Number"
xref: ChemIDplus:77-92-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:77-92-9 "CAS Registry Number"
xref: MSDchem:CIT "MSDchem"
xref: KEGG COMPOUND:C00158 "KEGG COMPOUND"
xref: KEGG COMPOUND:77-92-9 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:35804
is_a: CHEBI:27093

[Term]
id: CHEBI:30835
name: 2-methylcitric acid
alt_id: CHEBI:1203
alt_id: CHEBI:19696
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-SOMQBULBCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6061-96-7 "CAS Registry Number"
xref: Beilstein:1794854 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:30769
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-OGMIENMIDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2332362 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02225 "KEGG COMPOUND"
is_a: CHEBI:30835
relationship: is_conjugate_acid_of CHEBI:10860

[Term]
id: CHEBI:50948
name: (2S,3S)-2-methylcitric acid
def: "A 2-methylcitric acid that has formula C7H10O7." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNOXCRMFGMSKIJ-RPOULERVDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2332363 "Beilstein Registry Number"
is_a: CHEBI:30835


[Term]
id: CHEBI:15459
name: (3S)-citryl-CoA
alt_id: CHEBI:216
alt_id: CHEBI:10891
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,36,42,45-46,48,50H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHVFHZGGMJDGGZ-MUIOXNRFDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00566 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30769
relationship: is_conjugate_acid_of CHEBI:57321
is_a: CHEBI:15455
relationship: has_functional_parent CHEBI:15346

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKJVEVRQMLKSMO-SOMQBULBCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3562-74-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01251 "KEGG COMPOUND"
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
synonym: "2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxy-4-oxobutane-1,2,4-tricarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQMCNDRMPZBEOD-KPFGWCCYCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04551 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17852


[Term]
id: CHEBI:52222
name: (2R)-homocitric acid
def: "A homocitric acid that has formula C7H10O7." []
synonym: "(R)-homocitric acid" EXACT [SUBMITTER:]
synonym: "(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-2-hydroxybutane-1,2,4-tricarboxylic acid" EXACT [SUBMITTER:]
synonym: "C7H10O7" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKJVEVRQMLKSMO-PKXNSFCRDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17852


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-BEGVSOPACX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1794431 "Beilstein Registry Number"
is_a: CHEBI:27093
relationship: is_conjugate_acid_of CHEBI:36456

[Term]
id: CHEBI:30903
name: (-)-homoisocitric acid
alt_id: CHEBI:5756
alt_id: CHEBI:478545
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEJZZCGRGVFWHK-LENHSHTRDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:5812906 "Beilstein Registry Number"
xref: Beilstein:7478627 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05662 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "Isocitric acid" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxypropane-1,2,3-tricarboxylic acid" EXACT [KEGG COMPOUND:]
synonym: "Isocitrate" EXACT [KEGG COMPOUND:]
synonym: "C6H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C(CC(O)=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-IYIPOIQJCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:320-77-4 "CAS Registry Number"
xref: Beilstein:1727945 "Beilstein Registry Number"
xref: KEGG COMPOUND:320-77-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00311 "KEGG COMPOUND"
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
alt_id: CHEBI:478549
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-AORVBZGWDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727947 "Beilstein Registry Number"
xref: MSDchem:ICT "MSDchem"
xref: KEGG COMPOUND:C00451 "KEGG COMPOUND"
xref: Gmelin:1220309 "Gmelin Registry Number"
xref: KEGG COMPOUND:6061-97-8 "CAS Registry Number"
is_a: CHEBI:30887
relationship: is_enantiomer_of CHEBI:30889
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-HMWSBWMHDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:30810-51-6 "CAS Registry Number"
xref: KEGG COMPOUND:C04617 "KEGG COMPOUND"
xref: Beilstein:1727946 "Beilstein Registry Number"
is_a: CHEBI:30887
relationship: is_enantiomer_of CHEBI:43291
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-JVDQWWKHDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727948 "Beilstein Registry Number"
is_a: CHEBI:30887
relationship: is_enantiomer_of CHEBI:151
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBLHEXUDAPZAU-OOWSLLAIDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727949 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:30897
is_a: CHEBI:30887
relationship: is_enantiomer_of CHEBI:160

[Term]
id: CHEBI:16166
name: 2-caffeoylisocitric acid
alt_id: CHEBI:11533
alt_id: CHEBI:1031
alt_id: CHEBI:19489
synonym: "1-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Caffeoylisocitrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h18,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYSQDMNDMYECNZ-QXGPSWFWDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02927 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30887


[Term]
id: CHEBI:25311
name: methylisocitric acid
relationship: has_functional_parent CHEBI:30887

[Term]
id: CHEBI:15607
name: (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid
alt_id: CHEBI:189
alt_id: CHEBI:10869
alt_id: CHEBI:18550
def: "A methylisocitric acid that has formula C7H10O7." []
synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "Methylisocitric acid" EXACT [KEGG COMPOUND:]
synonym: "Methylisocitrate" EXACT [KEGG COMPOUND:]
synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid" EXACT [UniProt:]
synonym: "(2S,3R)-3-hydroxybutane-1,2,3-tricarboxylate" EXACT [ChEBI:]
synonym: "C7H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHKPKXCSHMJWCF-OGMIENMIDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04593 "KEGG COMPOUND"
is_a: CHEBI:25311

[Term]
id: CHEBI:16717
name: (2Z)-but-2-ene-1,2,3-tricarboxylic acid
alt_id: CHEBI:11084
alt_id: CHEBI:18819
alt_id: CHEBI:456
def: "A tricarboxylic acid that has formula C7H8O6." []
synonym: "(2Z)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Methylaconitate" EXACT [ChemIDplus:]
synonym: "cis-2-Butene-1,2,3-tricarboxylic acid" EXACT [ChemIDplus:]
synonym: "alpha-Methyl-cis-aconitate" EXACT [ChemIDplus:]
synonym: "(Z)-but-2-ene-1,2,3-tricarboxylate" EXACT [ChEBI:]
synonym: "cis-2-Methylaconitate" EXACT [KEGG COMPOUND:]
synonym: "(Z)-But-2-ene-1,2,3-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "C7H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(C(O)=O)=C(/CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUZLRKBHOBPTQV-ANUQIFAMDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6061-93-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04225 "KEGG COMPOUND"
is_a: CHEBI:27093


[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:19920
alt_id: CHEBI:11717
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" EXACT [KEGG COMPOUND:]
synonym: "3-(2-carboxyvinyl)-cis,cis-muconate" EXACT [ChEBI:]
synonym: "3-(2-carboxyethenyl)-cis,cis-muconate" EXACT [ChEBI:]
synonym: "3-(2-carboxyethenyl)-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "C9H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(=CC(O)=O)/C=C\\C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKDXBDTUVVLFQV-QNAKMDEYDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04366 "KEGG COMPOUND"
is_a: CHEBI:27093


[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" EXACT [KEGG COMPOUND:]
synonym: "2-carboxy-cis,cis-muconate" EXACT [ChEBI:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C=C(C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLUDRBHRUDRZJZ-FWIFJISJDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03666 "KEGG COMPOUND"
is_a: CHEBI:27093


[Term]
id: CHEBI:15749
name: 3-carboxy-cis,cis-muconic acid
alt_id: CHEBI:12801
alt_id: CHEBI:11767
alt_id: CHEBI:19976
alt_id: CHEBI:11766
alt_id: CHEBI:1468
def: "A tricarboxylic acid that has formula C7H6O6." []
synonym: "(1E,3Z)-buta-1,3-diene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carboxy-cis,cis-muconic acid" EXACT [UniProt:]
synonym: "beta-carboxy-cis,cis-muconate" EXACT [ChEBI:]
synonym: "3-carboxy-cis,cis-muconate" EXACT [ChEBI:]
synonym: "cis,cis-butadiene-1,2,4-tricarboxylate" EXACT [ChEBI:]
synonym: "3-Carboxy-cis,cis-muconate" EXACT [KEGG COMPOUND:]
synonym: "cis,cis-Butadiene-1,2,4-tricarboxylate" EXACT [KEGG COMPOUND:]
synonym: "beta-Carboxy-cis,cis-muconate" EXACT [KEGG COMPOUND:]
synonym: "C7H6O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C/C(=C\\C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJOVGYUGXHIVAY-HCQGOYLFDY" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0191 "UM-BBD compID"
xref: KEGG COMPOUND:C01163 "KEGG COMPOUND"
xref: KEGG COMPOUND:1116-26-3 "CAS Registry Number"
is_a: CHEBI:27093


[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" EXACT [KEGG COMPOUND:]
synonym: "5-Carboxy-2-oxohept-3-enedioate" EXACT [KEGG COMPOUND:]
synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC(\\C=C\\C(=O)C(O)=O)C(O)=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h10,12,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHGVLEMQINVDLH-AIFHGLELDW" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04052 "KEGG COMPOUND"
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=1/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+/f/h10,12,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=WHGVLEMQINVDLH-AIFHGLELDW" RELATED InChIKey [ChEBI:]
xref: Beilstein:6141070 "Beilstein Registry Number"
is_a: CHEBI:15924

[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: "A tricarboxylic acid that has formula C16H28O7." []
synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate" EXACT [ChEBI:]
synonym: "(2S,3S)-2-Hydroxytridecane-1,2,3-tricarboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQIHPEKINXOMBM-KHPHNKAXDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04655 "KEGG COMPOUND"
is_a: CHEBI:27093


[Term]
id: CHEBI:37387
name: H3HP-DO3A
synonym: "CC(O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQUHNCOJRJBMSU-WMQLBYIKCL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQUHNCOJRJBMSU-GBIYVTIHDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37387

[Term]
id: CHEBI:22678
name: avenic acid A
def: "A tricarboxylic acid that has formula C12H22N2O8." []
synonym: "AVA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUKMQOBHQMWLLR-KVDFDCKECC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4539525 "Beilstein Registry Number"
is_a: CHEBI:27093
relationship: has_role CHEBI:24028

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUKMQOBHQMWLLR-FDVMLGMFDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5298479 "Beilstein Registry Number"
xref: Beilstein:5298480 "Beilstein Registry Number"
is_a: CHEBI:22678
relationship: has_role CHEBI:38155
relationship: is_enantiomer_of CHEBI:38153

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUKMQOBHQMWLLR-RCQYWBITDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5298478 "Beilstein Registry Number"
is_a: CHEBI:22678
relationship: is_enantiomer_of CHEBI:38154

[Term]
id: CHEBI:44557
name: nitrilotriacetic acid
alt_id: CHEBI:44555
alt_id: CHEBI:34889
def: "A NTA that has formula C6H9NO6." []
synonym: "2,2',2''-nitrilotriacetic acid" EXACT [MSDchem:]
synonym: "NITRILOTRIACETIC ACID" EXACT [MSDchem:]
synonym: "Nitrilotriacetic acid" EXACT [KEGG COMPOUND:]
synonym: "Nitrilotriessigsaeure" EXACT [ChEBI:]
synonym: "triglycine" EXACT [ChemIDplus:]
synonym: "tri(carboxymethyl)amine" EXACT [ChemIDplus:]
synonym: "alpha,alpha',alpha''-trimethylaminetricarboxylic acid" EXACT [ChemIDplus:]
synonym: "N,N-bis(carboxymethyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrilo-2,2',2''-triacetic acid" EXACT [ChemIDplus:]
synonym: "Triglycollamic acid" EXACT [KEGG COMPOUND:]
synonym: "H3nta" EXACT [IUPAC:]
synonym: "Komplexon I" EXACT [ChEBI:]
synonym: "NTA" RELATED [ChemIDplus:]
synonym: "Complexon I" EXACT [ChEBI:]
synonym: "Trilon A" EXACT [ChemIDplus:]
synonym: "N(CH2-COOH)3" EXACT [IUPAC:]
synonym: "C6H9NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CN(CC(O)=O)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-SOMQBULBCI" EXACT InChIKey [ChEBI:]
xref: MSDchem:NTA "MSDchem"
xref: KEGG COMPOUND:C14695 "KEGG COMPOUND"
xref: ChemIDplus:139-13-9 "CAS Registry Number"
xref: ChemIDplus:1710776 "Beilstein Registry Number"
xref: Gmelin:3726 "Gmelin Registry Number"
xref: KEGG COMPOUND:139-13-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:139-13-9 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "N-(2-amino-2-oxoethyl)-N-(carboxymethyl)glycine" EXACT [ChemIDplus:]
synonym: "N-(2-acetamido)iminodiacetic acid" EXACT [ChemIDplus:]
synonym: "carbamoylmethylaminodiacetic acid" EXACT [ChemIDplus:]
synonym: "N-carbamoylmethyliminodi(acetic acid)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZTKDVCDBIDYMD-IZGNCOTHCP" EXACT InChIKey [ChEBI:]
xref: MSDchem:MHA "MSDchem"
xref: ChemIDplus:26239-55-4 "CAS Registry Number"
xref: Beilstein:1787181 "Beilstein Registry Number"
xref: Gmelin:1527234 "Gmelin Registry Number"
is_a: CHEBI:39048
relationship: is_conjugate_acid_of CHEBI:39049
relationship: has_functional_parent CHEBI:44557

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-TUSFSZEUCH" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "C8H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C\\C(=C\\C=C(\\O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-HNHPKCPODY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04186 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJIBROWPWNLWHX-ZAVVTICQDN" EXACT 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" EXACT [ChEBI:]
synonym: "SEPHCHC" EXACT [ChEBI:]
synonym: "5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYCATPIYKOARSZ-BFFWUIEUDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:11278469 "Beilstein Registry Number"
is_a: CHEBI:27093


[Term]
id: CHEBI:46032
name: benzene-1,3,5-tricarboxylic acid
alt_id: CHEBI:33058
alt_id: CHEBI:46030
alt_id: CHEBI:226914
def: "A tricarboxylic acid that has formula C9H6O6." []
synonym: "trimesinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-carboxyisophthalic acid" EXACT [ChemIDplus:]
synonym: "benzene-1,3,5-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimesic acid" EXACT [ChemIDplus:]
synonym: "trimesitinic acid" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-tricarboxybenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-BENZENETRICARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "C9H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMKYBPDZANOJGF-TUSFSZEUCZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:554-95-0 "CAS Registry Number"
xref: ChemIDplus:554-95-0 "CAS Registry Number"
xref: Beilstein:2053080 "Beilstein Registry Number"
xref: Gmelin:51147 "Gmelin Registry Number"
xref: MSDchem:TMM "MSDchem"
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" EXACT [KEGG COMPOUND:]
synonym: "C7H8O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CCC(C(O)=O)C(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYOHERBGXSPHQI-BEGVSOPACX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05533 "KEGG COMPOUND"
is_a: CHEBI:27093

[Term]
id: CHEBI:18356
name: pyrroloquinoline quinol
alt_id: CHEBI:26526
alt_id: CHEBI:7882
alt_id: CHEBI:15030
def: "A pyrroloquinoline having hydroxy groups at the 4- and 5-positions and carboxy groups at the 2-, 7- and 9-positions." []
synonym: "PQQH2" EXACT [UniProt:]
synonym: "4,5-dihydroxy-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrrolo-quinoline quinol" EXACT [ChemIDplus:]
synonym: "2,7,9-tricarboxy-1H-pyrrolo(2,3-f)quinoline-4,5-diol" EXACT [ChemIDplus:]
synonym: "Reduced pyrroloquinoline-quinone" EXACT [KEGG COMPOUND:]
synonym: "PQQH2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZMUBZJJJKIXKV-GYZVNBTLCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3569830 "Beilstein Registry Number"
xref: Gmelin:108440 "Gmelin Registry Number"
xref: ChemIDplus:79127-57-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01359 "KEGG COMPOUND"
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" EXACT [SUBMITTER:]
synonym: "(2E)-but-2-ene-1,2,3-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-trans-aconitic acid" EXACT [SUBMITTER:]
synonym: "C7H8O6" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C(O)=O)=C(\\CC(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUZLRKBHOBPTQV-ULBIPVDUDX" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:14702315 "PubMed citation"
xref: Beilstein:2416239 "Beilstein Registry Number"
is_a: CHEBI:27093


[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" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,4-Tricarboxybenzene" EXACT [ChemIDplus:]
synonym: "1,3,4-Benzenetricarboxylic acid" EXACT [ChemIDplus:]
synonym: "benzene-1,2,4-tricarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Carboxyphthalic acid" EXACT [ChemIDplus:]
synonym: "1,4,5-Benzenetricarboxylic acid" EXACT [ChemIDplus:]
synonym: "TMA" RELATED [NIST Chemistry WebBook:]
synonym: "Benzene-1,2,4-tricarboxylic acid" EXACT [ChEMBL:]
synonym: "C9H6O6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc(C(O)=O)c(c1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARCGXLSVLAOJQL-TUSFSZEUCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:528-44-9 "CAS Registry Number"
xref: Beilstein:2214815 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:528-44-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C9H5O5" RELATED FORMULA [ChEBI:]
xref: CiteXplore:3805548 "PubMed citation"
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:166055

[Term]
id: CHEBI:24669
name: hydroxy carboxylic acid
synonym: "hydroxy carboxylic acids" EXACT [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" EXACT [ChEBI:]
synonym: "2-Hydroxy carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C2H3O3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([*])C(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02929 "KEGG COMPOUND"
is_a: CHEBI:24669
relationship: is_conjugate_acid_of CHEBI:58896

[Term]
id: CHEBI:25754
name: oxo carboxylic acid
def: "Any compound that has a carboxy group as well as an aldehydic or ketonic group in the same molecule." []
synonym: "oxo acids" EXACT [IUPAC:]
synonym: "oxo carboxylic acids" RELATED [ChEBI:]
synonym: "oxo carboxylic acids" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33575

[Term]
id: CHEBI:18435
name: (+)-7-isojasmonic acid
def: "An oxo carboxylic acid 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNJFBWYDHIGLCU-MHPATTFRDE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA02020003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C16317 "KEGG COMPOUND"
relationship: has_role CHEBI:24937
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" EXACT [ChEBI:]
is_a: CHEBI:36585

[Term]
id: CHEBI:7307
name: N-methylpyrrolidin-2-one
alt_id: CHEBI:110276
def: "A N-alkylpyrrolidine that has formula C5H9NO." []
synonym: "N-methyl-alpha-pyrrolidinone" EXACT [NIST Chemistry WebBook:]
synonym: "N-methyl-gamma-butyrolactam" EXACT [NIST Chemistry WebBook:]
synonym: "1-Methyl-2-pyrrolidinone" EXACT [KEGG COMPOUND:]
synonym: "N-methyl-alpha-pyrrolidone" EXACT [NIST Chemistry WebBook:]
synonym: "N-Methyl-2-pyrrolidinone" EXACT [KEGG COMPOUND:]
synonym: "1-methylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "NMP" RELATED [NIST Chemistry WebBook:]
synonym: "1-methylazacyclopentan-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "C5H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SECXISVLQFMRJM-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11118 "KEGG COMPOUND"
xref: ChemIDplus:872-50-4 "CAS Registry Number"
xref: Beilstein:106420 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:872-50-4 "CAS Registry Number"
xref: KEGG COMPOUND:872-50-4 "CAS Registry Number"
xref: Gmelin:2693 "Gmelin Registry Number"
is_a: CHEBI:36588
is_a: CHEBI:38275
is_a: CHEBI:46775

[Term]
id: CHEBI:36592
name: pyrrolidin-2-one
alt_id: CHEBI:110290
def: "A cyclic pseudoketone that has formula C4H7NO." []
synonym: "gamma-butyrolactam" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-aminobutyric acid lactam" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-pyrrolidinone" EXACT [NIST Chemistry WebBook:]
synonym: "pyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyrrolidone" EXACT [ChemIDplus:]
synonym: "4-aminobutyric acid lactam" EXACT [ChemIDplus:]
synonym: "alpha-pyrrolidone" EXACT [NIST Chemistry WebBook:]
synonym: "2-ketopyrrolidine" EXACT [ChemIDplus:]
synonym: "2-oxopyrrolidine" EXACT [ChemIDplus:]
synonym: "2-pyrrolidinone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-aminobutyric lactam" EXACT [NIST Chemistry WebBook:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNJBEVLQSNELDL-JSWHHWTPCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:616-45-5 "CAS Registry Number"
xref: Gmelin:49671 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:616-45-5 "CAS Registry Number"
xref: Beilstein:105241 "Beilstein Registry Number"
is_a: CHEBI:36588
is_a: CHEBI:38275

[Term]
id: CHEBI:5435
name: piperidine-2,6-dione
def: "A piperidone that has formula C5H7NO2." []
synonym: "2,6-piperidinedione" EXACT [ChemIDplus:]
synonym: "2,6-Diketopiperidine" EXACT [KEGG COMPOUND:]
synonym: "piperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutarimide" EXACT [KEGG COMPOUND:]
synonym: "Piperidine-2,6-dione" EXACT [KEGG COMPOUND:]
synonym: "C5H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNCYXPMJDCCGSJ-BRMMOCHJCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1121-89-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:1121-89-7 "CAS Registry Number"
xref: ChemIDplus:1121-89-7 "CAS Registry Number"
xref: Beilstein:110052 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07275 "KEGG COMPOUND"
xref: Gmelin:971891 "Gmelin Registry Number"
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:298677
alt_id: CHEBI:23484
def: "A piperidine antibiotic that has formula C15H23NO4." []
synonym: "Zykloheximid" EXACT [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" EXACT [ChemIDplus:]
synonym: "cicloheximida" EXACT INN [ChemIDplus:]
synonym: "cicloheximidum" EXACT INN [ChemIDplus:]
synonym: "Cycloheximid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPHMISFOHDHNIV-RFQUBMFVDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:88868 "Beilstein Registry Number"
xref: KEGG DRUG:D03625 "KEGG DRUG"
xref: KEGG COMPOUND:66-81-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06685 "KEGG COMPOUND"
xref: ChemIDplus:66-81-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:5435
is_a: CHEBI:48589
is_a: CHEBI:49318

[Term]
id: CHEBI:2654
name: aminoglutethimide
alt_id: CHEBI:106317
def: "A six-membered cyclic dicarboximide compound having ethyl and 4-aminophenyl substituents at the 3-position." []
synonym: "aminoglutethimide" RELATED INN [KEGG DRUG:]
synonym: "3-Ethyl-3-(p-aminophenyl)-2,6-dioxopiperidine" EXACT [ChemIDplus:]
synonym: "aminoglutethimidum" EXACT INN [ChemIDplus:]
synonym: "aminoglutetimida" EXACT INN [ChemIDplus:]
synonym: "p-Aminoglutethimide" EXACT [ChemIDplus:]
synonym: "3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(p-Aminophenyl)-2-ethylglutarimide" EXACT [ChemIDplus:]
synonym: "P-Aminoglutethimide" EXACT [DrugBank:]
synonym: "alpha-(p-Aminophenyl)-alpha-ethylglutarimide" EXACT [NIST Chemistry WebBook:]
synonym: "DL-Aminoglutethimide" EXACT [DrugBank:]
synonym: "C13H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(CCC(=O)NC1=O)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROBVIMPUHSLWNV-YAQRNVERCR" EXACT InChIKey [ChEBI:]
xref: Patent:US2848455 "Patent"
xref: KEGG COMPOUND:125-84-8 "CAS Registry Number"
xref: KEGG DRUG:D00574 "KEGG DRUG"
xref: KEGG COMPOUND:C07617 "KEGG COMPOUND"
xref: DrugBank:125-84-8 "CAS Registry Number"
xref: KEGG DRUG:125-84-8 "CAS Registry Number"
xref: ChemIDplus:125-84-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:125-84-8 "CAS Registry Number"
xref: DrugBank:DB00357 "DrugBank"
xref: Beilstein:210656 "Beilstein Registry Number"
is_a: CHEBI:35356
is_a: CHEBI:48589
is_a: CHEBI:36588
relationship: has_functional_parent CHEBI:5435
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:37962
relationship: has_role CHEBI:50790
relationship: has_role CHEBI:35623

[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" EXACT [ChemIDplus:]
synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@]1(CCC(=O)NC1=O)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROBVIMPUHSLWNV-XGNRSVHBDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55511-44-9 "CAS Registry Number"
xref: Beilstein:481673 "Beilstein Registry Number"
xref: DrugBank:DB00357 "DrugBank"
is_a: CHEBI:2654
relationship: is_enantiomer_of CHEBI:53790

[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" EXACT [ChEBI:]
synonym: "C13H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC[C@]1(CCC(=O)NC1=O)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROBVIMPUHSLWNV-GOTULZKPDK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00357 "DrugBank"
xref: Beilstein:5480359 "Beilstein Registry Number"
is_a: CHEBI:2654
relationship: is_enantiomer_of CHEBI:53788

[Term]
id: CHEBI:9307
name: succinimide
alt_id: CHEBI:121436
def: "A dicarboximide that has formula C4H5NO2." []
synonym: "3,4-dihydropyrrole-2,5-dione" EXACT [NIST Chemistry WebBook:]
synonym: "Butanimide" EXACT [KEGG COMPOUND:]
synonym: "2,5-Diketopyrrolidine" EXACT [KEGG COMPOUND:]
synonym: "Succinimide" EXACT [KEGG COMPOUND:]
synonym: "pyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-Pyrrolidinedione" EXACT [KEGG COMPOUND:]
synonym: "dihydro-3-pyrroline-2,5-dione" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-dioxopyrrolidine" EXACT [NIST Chemistry WebBook:]
synonym: "succinic acid imide" EXACT [NIST Chemistry WebBook:]
synonym: "C4H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZNICNPSHKQLFF-JSWHHWTPCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07273 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:123-56-8 "CAS Registry Number"
xref: Beilstein:108440 "Beilstein Registry Number"
xref: KEGG COMPOUND:123-56-8 "CAS Registry Number"
xref: ChemIDplus:123-56-8 "CAS Registry Number"
xref: Gmelin:2679 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1-Bromo-2,5-pyrrolidine-dione" EXACT [NIST Chemistry WebBook:]
synonym: "N-Bromosuccinimide" EXACT [ChemIDplus:]
synonym: "NBS" EXACT [ChemIDplus:]
synonym: "Succinibromimide" EXACT [ChemIDplus:]
synonym: "N-Bromosuccimide" EXACT [ChemIDplus:]
synonym: "Succinbromide" EXACT [ChemIDplus:]
synonym: "1-bromopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4BrNO2" RELATED FORMULA [ChEBI:]
synonym: "BrN1C(=O)CCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCLIMKBDDGJMGD-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:128-08-5 "CAS Registry Number"
xref: ChemIDplus:128-08-5 "CAS Registry Number"
xref: Gmelin:26634 "Gmelin Registry Number"
xref: Beilstein:113916 "Beilstein Registry Number"
xref: CiteXplore:15589368 "PubMed citation"
is_a: CHEBI:35356
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:9307

[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" EXACT [ChemIDplus:]
synonym: "N-Chlorosuccinimide" EXACT [ChemIDplus:]
synonym: "1-chloropyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Succinochlorimide" EXACT [NIST Chemistry WebBook:]
synonym: "1-Chloro-2,5-pyrrolidine-dione" EXACT [NIST Chemistry WebBook:]
synonym: "Succinchlorimide" EXACT [ChemIDplus:]
synonym: "Chlorosuccinimide" EXACT [ChemIDplus:]
synonym: "NCS" EXACT [ChemIDplus:]
synonym: "Succinic N-chloroimide" EXACT [ChemIDplus:]
synonym: "C4H4ClNO2" RELATED FORMULA [ChEBI:]
synonym: "ClN1C(=O)CCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRNVZBWKYDBUCA-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:128-09-6 "CAS Registry Number"
xref: Beilstein:113915 "Beilstein Registry Number"
xref: ChemIDplus:128-09-6 "CAS Registry Number"
xref: Gmelin:122816 "Gmelin Registry Number"
is_a: CHEBI:38275
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:9307

[Term]
id: CHEBI:53204
name: N-iodosuccinimide
def: "A five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom." []
synonym: "NIS" EXACT [ChEBI:]
synonym: "1-iodopyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Succiniodimide" EXACT [ChemIDplus:]
synonym: "N-Iodosuccinimide" EXACT [ChemIDplus:]
synonym: "1-Iodopyrrolidine-2,5-dione" EXACT [ChemIDplus:]
synonym: "C4H4INO2" RELATED FORMULA [ChEBI:]
synonym: "IN1C(=O)CCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQZMLBORDGWNPD-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:122896 "Gmelin Registry Number"
xref: Beilstein:113917 "Beilstein Registry Number"
xref: ChemIDplus:516-12-1 "CAS Registry Number"
is_a: CHEBI:35356
is_a: CHEBI:38275
relationship: has_functional_parent CHEBI:9307

[Term]
id: CHEBI:34023
name: phthalazin-1(2H)-one
def: "A phthalazine that has formula C8H6N2O." []
synonym: "Phthalazin-1-one" EXACT [KEGG COMPOUND:]
synonym: "phthalazin-1(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1(2H)-Phthalazinone" EXACT [KEGG COMPOUND:]
synonym: "phthalazinone" EXACT [ChemIDplus:]
synonym: "phthalazone" EXACT [ChemIDplus:]
synonym: "C8H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]ncc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJAPPYDYQCXOEF-KZFATGLACP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14473 "KEGG COMPOUND"
xref: Beilstein:3654 "Beilstein Registry Number"
xref: KEGG COMPOUND:119-39-1 "CAS Registry Number"
xref: ChemIDplus:119-39-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Laktame" EXACT [ChEBI:]
is_a: CHEBI:23443
is_a: CHEBI:36588
is_a: CHEBI:38101

[Term]
id: CHEBI:35627
name: beta-lactam
alt_id: CHEBI:10426
alt_id: CHEBI:22845
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" EXACT [ChEBI:]
synonym: "beta-Lactam" EXACT [KEGG COMPOUND:]
synonym: "beta-lactam" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01866 "KEGG COMPOUND"
is_a: CHEBI:24995

[Term]
id: CHEBI:27933
name: beta-lactam antibiotic
alt_id: CHEBI:22844
alt_id: CHEBI:10427
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" EXACT [IUPAC:]
synonym: "penam" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7NOS" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1CCS2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSHJJCPTKWSMRR-RXMQYKEDBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4374479 "Beilstein Registry Number"
is_a: CHEBI:35507
is_a: CHEBI:35992

[Term]
id: CHEBI:35994
name: penem
def: "A penem that has formula C5H5NOS." []
synonym: "(5R)-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one" EXACT [IUPAC:]
synonym: "2,3-didehydropenam" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5NOS" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1C=CS2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHXMXAQDOUCLDN-RXMQYKEDBT" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:35991
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: "A cepham that has formula C6H9NOS." []
synonym: "cepham" EXACT IUPAC_NAME [IUPAC:]
synonym: "(6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one" EXACT [IUPAC:]
synonym: "C6H9NOS" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC(=O)N1CCCS2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHTOIDKCEPKVCM-ZCFIWIBFBB" EXACT 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" EXACT [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)C2=C(N3C(=O)C(C(C)O)[C@@]3([H])S2)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-ZFYBNDAPDA" EXACT 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: "6alpha-[(1R)-1-hydroxyethyl]-2-[(2R)-tetrahydrofuran-2-yl]-2,3-didehydropenam-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "fropenem" EXACT INN [ChemIDplus:]
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" EXACT [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" EXACT [IUPAC:]
synonym: "C12H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)[C@]([H])([C@@H](C)O)[C@@]3([H])S2)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-YWAGGUJQDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:106560-14-9 "CAS Registry Number"
xref: Beilstein:7305146 "Beilstein Registry Number"
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
alt_id: CHEBI:205251
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" EXACT [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)C2=C(N3C(=O)[C@@]([H])([C@H](C)O)[C@@]3([H])S2)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-SPDBTKEGDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7881905 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)C(C(C)O)[C@@]3([H])S2)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H14NO5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-PIXIQZOKDV" EXACT 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" EXACT [IUPAC:]
synonym: "C12H14NO5S" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCO1)C2=C(N3C(=O)[C@@]([H])([C@H](C)O)[C@@]3([H])S2)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H14NO5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-MCIOUOBEDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7798077 "Beilstein Registry Number"
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" EXACT [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)C2=C(N3C(=O)[C@]([H])([C@@H](C)O)[C@@]3([H])S2)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H14NO5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-XFSUIAODDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4299226 "Beilstein Registry Number"
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" EXACT [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)C2=C(N3C(=O)[C@]([H])([C@H](C)O)[C@@]3([H])S2)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H14NO5S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGGAKXAHAYOLDJ-UHQKRICFDP" EXACT InChIKey [ChEBI:]
xref: MSDchem:FRO "MSDchem"
is_a: CHEBI:51791

[Term]
id: CHEBI:38311
name: cephem
synonym: "cephems" EXACT [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" EXACT [ChEBI:]
synonym: "Cephalosporin" EXACT [KEGG COMPOUND:]
synonym: "C9H11NO3S" RELATED FORMULA [ChEBI:]
synonym: "C8H8N2O3SR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2C)C(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:12833570 "PubMed citation"
xref: CiteXplore:6762896 "PubMed citation"
xref: KEGG COMPOUND:C00875 "KEGG COMPOUND"
is_a: CHEBI:38311

[Term]
id: CHEBI:28084
name: 3-(carbamoyloxymethyl)cephalosporin
alt_id: CHEBI:1462
alt_id: CHEBI:19970
synonym: "3-(carbamoyloxymethyl)cephalosporins" EXACT [ChEBI:]
synonym: "3-Carbamoyloxymethylcephem" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03674 "KEGG COMPOUND"
is_a: CHEBI:23066

[Term]
id: CHEBI:3515
name: cefuroxime
alt_id: CHEBI:471655
def: "A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain." []
synonym: "Cefuroxime" EXACT [KEGG COMPOUND:]
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" EXACT [IUPAC:]
synonym: "(7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-3,4-didehydrocepham-4-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,23H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFPVXVDWJQMJEE-FLSWJVNSDK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12833570 "PubMed citation"
xref: KEGG COMPOUND:C06894 "KEGG COMPOUND"
xref: KEGG COMPOUND:55268-75-2 "CAS Registry Number"
xref: KEGG DRUG:D00262 "KEGG DRUG"
is_a: CHEBI:28084

[Term]
id: CHEBI:47879
name: 3-hydroxymethylcephalosporin
alt_id: CHEBI:1548
alt_id: CHEBI:13599
alt_id: CHEBI:20075
synonym: "3-hydroxymethylcephalosporins" EXACT [ChEBI:]
synonym: "3-Hydroxymethyl ceph-3-em-4-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxymethylceph-3-em-4-carboxylate" EXACT [UniProt:]
synonym: "C9H8N2O5SR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04448 "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 that has formula C14H19N3O7S." []
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 [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWCFYHBHOFBVIV-FSRXTGOTDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03112 "KEGG COMPOUND"
xref: KEGG COMPOUND:1476-46-6 "CAS Registry Number"
is_a: CHEBI:47879


[Term]
id: CHEBI:15838
name: (7R)-7-(5-carboxy-5-oxopentanamido)deacetylcephalosporanic acid
alt_id: CHEBI:20773
alt_id: CHEBI:12248
alt_id: CHEBI:2254
def: "A 3-hydroxymethylcephalosporin that has formula C16H18N2O9S." []
synonym: "(6R,7R)-7-(5-carboxy-5-oxopentanamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinate" EXACT [KEGG COMPOUND:]
synonym: "C16H18N2O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CO)=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H16N2O8S/c17-4-6-5-25-12-9(11(20)16(12)10(6)14(23)24)15-8(19)3-1-2-7(18)13(21)22/h9,12,17H,1-5H2,(H,15,19)(H,21,22)(H,23,24)/t9-,12-/m1/s1/f/h15,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVIKCSXFXGSKIU-LPDINLPVDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04712 "KEGG COMPOUND"
is_a: CHEBI:47879


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGBFLZPYDUKSPT-TUGYLMDIDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23066

[Term]
id: CHEBI:15776
name: cephalosporin C
alt_id: CHEBI:23065
alt_id: CHEBI:13953
alt_id: CHEBI:599982
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: "7-aminocephalosporanic acid" EXACT [ChEBI:]
synonym: "7-(5-Amino-5-carboxyvaleramido)cephalosporanic acid" EXACT [ChemIDplus:]
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-ACA" RELATED [ChEBI:]
synonym: "Cephalosporin C" EXACT [KEGG COMPOUND:]
synonym: "C16H21N3O8S" RELATED FORMULA [ChEBI:]
synonym: "C16H21N3O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOKIDJSKDBPKTQ-CQCOFSLCDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:65348 "Beilstein Registry Number"
xref: CiteXplore:9131470 "PubMed citation"
xref: CiteXplore:2083978 "PubMed citation"
xref: KEGG COMPOUND:C00916 "KEGG COMPOUND"
xref: KEGG COMPOUND:61-24-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:23064
is_a: CHEBI:23066


[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" EXACT [ChemIDplus:]
synonym: "De(acetyloxy)cephalosporin C" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNQIJOYQWYKBOW-RPIFATOEDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26924-74-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06565 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15776
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" EXACT [KEGG COMPOUND:]
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" EXACT [MSDchem:]
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" EXACT [MSDchem:]
synonym: "(7R)-7-(4-Carboxybutanamido)cephalosporanate" EXACT [KEGG COMPOUND:]
synonym: "Gl-7-Aca" EXACT [ChemIDplus:]
synonym: "Glutaryl-7-aca" EXACT [ChemIDplus:]
synonym: "Glutaryl-7-aminocephalosporanic acid" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,20,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXUSDMGLUJZNFO-PFXFGYEEDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:CEN "MSDchem"
xref: Beilstein:1183847 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15666 "KEGG COMPOUND"
xref: ChemIDplus:27920-90-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:23064
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: cefoseli
is_a: CHEBI:38418
is_a: CHEBI:26410
is_a: CHEBI:23066

[Term]
id: CHEBI:29007
name: ceftriaxone
alt_id: CHEBI:3513
alt_id: CHEBI:183724
alt_id: CHEBI:446214
alt_id: CHEBI:23059
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" EXACT 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}-2,3-didehydrocepham-2-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" EXACT [IUPAC:]
synonym: "ceftriaxona" EXACT INN [ChemIDplus:]
synonym: "ceftriaxone" RELATED INN [KEGG DRUG:]
synonym: "C18H18N8O7S3" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23,31H,19H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAAUVRVFOQPIGI-MPSLXNHQDN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12833570 "PubMed citation"
xref: CiteXplore:11431418 "PubMed citation"
xref: KEGG COMPOUND:73384-59-5 "CAS Registry Number"
xref: ChemIDplus:73384-59-5 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: KEGG DRUG:D07659 "KEGG DRUG"
xref: CiteXplore:1384868 "PubMed citation"
xref: Patent:GB2022090 "Patent"
xref: KEGG DRUG:73384-59-5 "CAS Registry Number"
xref: Beilstein:6495519 "Beilstein Registry Number"
xref: Patent:US4327210 "Patent"
xref: KEGG COMPOUND:C06683 "KEGG COMPOUND"
xref: ChEMBL:16640341 "PubMed citation"
is_a: CHEBI:23066
is_a: CHEBI:39410
relationship: has_role CHEBI:36047
relationship: is_conjugate_acid_of CHEBI:53658

[Term]
id: CHEBI:3547
name: cephradine
alt_id: CHEBI:554576
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" EXACT [KEGG DRUG:]
synonym: "7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid" EXACT [ChemIDplus:]
synonym: "(6R,7R)-7-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephradin" EXACT [ChemIDplus:]
synonym: "Velosef" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Cefradine" EXACT [KEGG COMPOUND:]
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" EXACT [ChemIDplus:]
synonym: "Sefril" EXACT [ChemIDplus:]
synonym: "Cephradine" EXACT [KEGG COMPOUND:]
synonym: "Eskacef" EXACT [ChemIDplus:]
synonym: "cefradine" EXACT INN [ChEBI:]
synonym: "cefradina" EXACT INN [ChemIDplus:]
synonym: "cefradinum" EXACT 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" EXACT [IUPAC:]
synonym: "Anspor" EXACT [KEGG DRUG:]
synonym: "C16H19N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDLPVSKMFDYCOR-KPHHXKKPDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4211105 "Beilstein Registry Number"
xref: KEGG COMPOUND:38821-53-3 "CAS Registry Number"
xref: DrugBank:DB01333 "DrugBank"
xref: KEGG DRUG:D00264 "KEGG DRUG"
xref: CiteXplore:9131470 "PubMed citation"
xref: ChemIDplus:38821-53-3 "CAS Registry Number"
xref: CiteXplore:2083978 "PubMed citation"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:3489
name: cefmetazole
def: "A cephalosporin antibiotic." []
synonym: "cefmetazolo" EXACT 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" EXACT [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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNBUBQHDYVFSQF-AMZBGSNHDE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00274 "DrugBank"
xref: ChemIDplus:56796-20-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08103 "KEGG COMPOUND"
xref: KEGG COMPOUND:56796-20-4 "CAS Registry Number"
xref: Beilstein:5406306 "Beilstein Registry Number"
xref: CiteXplore:2416589 "PubMed citation"
xref: KEGG DRUG:D00910 "KEGG DRUG"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
relationship: is_conjugate_acid_of CHEBI:52439

[Term]
id: CHEBI:3491
name: cefonicid
alt_id: CHEBI:554514
def: "A cephalosporin that has formula C18H18N6O8S3." []
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" EXACT [IUPAC:]
synonym: "cefonicid" RELATED INN [KEGG DRUG:]
synonym: "cefonicidum" EXACT INN [DrugBank:]
synonym: "Cefonicid" EXACT [KEGG COMPOUND:]
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: "cefonicido" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYAIAHUQIPBDIP-VFAPHZIUDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8175049 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06882 "KEGG COMPOUND"
xref: KEGG DRUG:D07644 "KEGG DRUG"
xref: ChemIDplus:61270-58-4 "CAS Registry Number"
is_a: CHEBI:23066
relationship: is_conjugate_acid_of CHEBI:52441

[Term]
id: CHEBI:3534
name: cephalexin
alt_id: CHEBI:164595
alt_id: CHEBI:107679
alt_id: CHEBI:551905
alt_id: CHEBI:100875
def: "A cephalosporin compound having 7beta-[(2R)-2-amino-2-phenylacetyl]amino and 3-methyl side groups." []
synonym: "cefalexine" EXACT INN [ChemIDplus:]
synonym: "Cepexin" EXACT [ChemIDplus:]
synonym: "Celexin" EXACT [ChemIDplus:]
synonym: "Cepastar" EXACT [ChemIDplus:]
synonym: "cefalexina" EXACT INN [ChemIDplus:]
synonym: "Cephacillin" EXACT [ChemIDplus:]
synonym: "CEX" EXACT [KEGG DRUG:]
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" EXACT [IUPAC:]
synonym: "Ceporexin" EXACT [ChemIDplus:]
synonym: "7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Cefalexin" EXACT [KEGG COMPOUND:]
synonym: "cefalexinum" EXACT INN [ChemIDplus:]
synonym: "7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid" EXACT [ChemIDplus:]
synonym: "C16H17N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAIPMKNFIOOWCQ-KPHHXKKPDB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00567 "DrugBank"
xref: CiteXplore:12833570 "PubMed citation"
xref: KEGG DRUG:D00263 "KEGG DRUG"
xref: Beilstein:965503 "Beilstein Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: KEGG COMPOUND:C06895 "KEGG COMPOUND"
xref: Patent:US3275626 "Patent"
xref: KEGG COMPOUND:15686-71-2 "CAS Registry Number"
xref: CiteXplore:1384868 "PubMed citation"
xref: ChemIDplus:15686-71-2 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: CiteXplore:2083978 "PubMed citation"
xref: Patent:US3507861 "Patent"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:3480
name: cefamandole
alt_id: CHEBI:280228
def: "A cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side groups." []
synonym: "Cephadole" EXACT [ChemIDplus:]
synonym: "cefamandol" EXACT INN [ChemIDplus:]
synonym: "cefamandolum" EXACT INN [ChemIDplus:]
synonym: "Cefadole" EXACT [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" EXACT [IUPAC:]
synonym: "cefamandole" RELATED INN [KEGG DRUG:]
synonym: "Cephamandole" EXACT [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" EXACT [ChemIDplus:]
synonym: "L-Cefamandole" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLVCFLKTBJRLHI-YKYLJYCNDB" EXACT InChIKey [ChEBI:]
xref: Patent:DE2018600 "Patent"
xref: CiteXplore:12833570 "PubMed citation"
xref: Patent:US3840531 "Patent"
xref: KEGG COMPOUND:34444-01-4 "CAS Registry Number"
xref: KEGG DRUG:D02344 "KEGG DRUG"
xref: KEGG DRUG:34444-01-4 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: ChemIDplus:34444-01-4 "CAS Registry Number"
xref: Patent:US3641021 "Patent"
xref: Patent:DE2312997 "Patent"
xref: DrugBank:DB01326 "DrugBank"
xref: DrugBank:34444-01-4 "CAS Registry Number"
xref: Beilstein:5406309 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06879 "KEGG COMPOUND"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRJHESVQVSRQEX-NJNRYFNCDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:57268-80-1 "CAS Registry Number"
xref: Beilstein:5406414 "Beilstein Registry Number"
is_a: CHEBI:23066

[Term]
id: CHEBI:3537
name: cefaloridine
alt_id: CHEBI:235235
alt_id: CHEBI:234695
def: "A cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side groups." []
synonym: "cefaloridina" EXACT INN [ChemIDplus:]
synonym: "Cephaloridine" EXACT [KEGG COMPOUND:]
synonym: "N-(7-((2-Thienyl)acetamido)ceph-3-em-3-ylmethyl)pyridinium-4-carboxylate" EXACT [ChemIDplus:]
synonym: "cefaloridine" RELATED INN [KEGG DRUG:]
synonym: "Cephaloridin" EXACT [ChemIDplus:]
synonym: "Ceflorin" EXACT [ChemIDplus:]
synonym: "cefaloridinum" EXACT INN [ChemIDplus:]
synonym: "Cepalorin" EXACT [ChemIDplus:]
synonym: "Cephaloridinum" EXACT [ChemIDplus:]
synonym: "N-(7-(2'-Thienylacetamidoceph-3-ylmethyl))-pyridinium-2-carboxylate" EXACT [ChemIDplus:]
synonym: "Cepaloridin" EXACT [ChemIDplus:]
synonym: "7-((2-Thienyl)acetamido)-3-(1-pyridylmethyl)cephalosporanic acid" EXACT [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" EXACT [IUPAC:]
synonym: "Cefaloridin" EXACT [ChemIDplus:]
synonym: "Cefalorizin" EXACT [ChemIDplus:]
synonym: "3-(pyridinium-1-ylmethyl)-7beta-[(2-thienylacetyl)amino]-2,3-didehydrocepham-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H18N3O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)Cc1cccs1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZTQZXZIADLWOZ-ZUKAWQGZDG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12569987 "PubMed citation"
xref: Beilstein:4166301 "Beilstein Registry Number"
xref: KEGG COMPOUND:50-59-9 "CAS Registry Number"
xref: ChemIDplus:50-59-9 "CAS Registry Number"
xref: KEGG DRUG:D01075 "KEGG DRUG"
xref: CiteXplore:2083978 "PubMed citation"
xref: KEGG DRUG:50-59-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11754 "KEGG COMPOUND"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:474053
name: cefazolin
alt_id: CHEBI:471631
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" EXACT [ChemIDplus:]
synonym: "CEZ" EXACT [ChEBI:]
synonym: "cefazolina" EXACT INN [ChemIDplus:]
synonym: "cefazoline" EXACT INN [ChemIDplus:]
synonym: "Cephazoline" EXACT [ChemIDplus:]
synonym: "Cefamezin" EXACT [ChemIDplus:]
synonym: "cefazolin" RELATED INN [ChemIDplus:]
synonym: "cefazolinum" EXACT INN [ChemIDplus:]
synonym: "Cephazolin" EXACT [ChemIDplus:]
synonym: "Cephazolidin" EXACT [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" EXACT [IUPAC:]
synonym: "3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-7beta-[(1H-tetrazol-1-ylacetyl)amino]-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H14N8O4S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(CSc3nnc(C)s3)=C(N1C(=O)[C@H]2NC(=O)Cn1cnnn1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLYYVTUWGNIJIB-JIWNMBEODB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01327 "DrugBank"
xref: CiteXplore:6176550 "PubMed citation"
xref: CiteXplore:12569987 "PubMed citation"
xref: DrugBank:25953-19-9 "CAS Registry Number"
xref: ChemIDplus:25953-19-9 "CAS Registry Number"
xref: KEGG DRUG:25953-19-9 "CAS Registry Number"
xref: Beilstein:4169371 "Beilstein Registry Number"
xref: CiteXplore:2083978 "PubMed citation"
xref: Patent:US3516997 "Patent"
xref: KEGG DRUG:D02299 "KEGG DRUG"
xref: KEGG COMPOUND:25953-19-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06880 "KEGG COMPOUND"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
relationship: is_conjugate_acid_of CHEBI:53657

[Term]
id: CHEBI:3479
name: cefadroxil
alt_id: CHEBI:585902
def: "A cephalosporin compound having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side chain." []
synonym: "Cefadroxil anhydrous" EXACT [ChemIDplus:]
synonym: "CDX" EXACT [KEGG DRUG:]
synonym: "cefadroxilum" EXACT INN [ChemIDplus:]
synonym: "Cephadroxil" EXACT [ChemIDplus:]
synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefadroxil" EXACT [KEGG DRUG:]
synonym: "cefadroxilo" EXACT INN [ChemIDplus:]
synonym: "D-Cefadroxil" EXACT [ChemIDplus:]
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" EXACT [IUPAC:]
synonym: "C16H17N3O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOEGTKLJZSQCCD-GTUSEHSGDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:50370-12-2 "CAS Registry Number"
xref: ChemIDplus:50370-12-2 "CAS Registry Number"
xref: Patent:US3489752 "Patent"
xref: CiteXplore:12833570 "PubMed citation"
xref: KEGG DRUG:D00257 "KEGG DRUG"
xref: CiteXplore:9131470 "PubMed citation"
xref: KEGG DRUG:50370-12-2 "CAS Registry Number"
xref: Beilstein:5933893 "Beilstein Registry Number"
xref: DrugBank:DB01140 "DrugBank"
xref: Patent:DE2216113 "Patent"
xref: Patent:US3816253 "Patent"
xref: Patent:NL6812382 "Patent"
xref: KEGG COMPOUND:C06878 "KEGG COMPOUND"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
relationship: is_conjugate_acid_of CHEBI:53669

[Term]
id: CHEBI:53667
name: cefadroxil monohydrate
def: "The monohydrate of cefadroxil." []
synonym: "Cefadroxil 1-wasser" EXACT [ChemIDplus:]
synonym: "7beta-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2,3-didehydrocepham-2-carboxylic acid--water (1/1)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefadroxil" RELATED [KEGG DRUG:]
synonym: "cefadroxil" RELATED INN [ChemIDplus:]
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,23H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBFNMSULHIODTC-WAGOCBSGDP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02353 "KEGG DRUG"
xref: KEGG DRUG:66592-87-8 "CAS Registry Number"
xref: DrugBank:66592-87-8 "CAS Registry Number"
xref: ChemIDplus:66592-87-8 "CAS Registry Number"
xref: DrugBank:DB01140 "DrugBank"
xref: Beilstein:5694571 "Beilstein Registry Number"
xref: Patent:US4504657 "Patent"
is_a: CHEBI:35505
relationship: has_part CHEBI:3479

[Term]
id: CHEBI:204928
name: cefotaxime
alt_id: CHEBI:112504
alt_id: CHEBI:472553
alt_id: CHEBI:41475
alt_id: CHEBI:471724
alt_id: CHEBI:3497
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" EXACT [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" EXACT [ChEMBL:]
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" EXACT [IUPAC:]
synonym: "cefotaximum" EXACT INN [ChemIDplus:]
synonym: "3-(acetoxymethyl)-7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefotaxima" EXACT INN [ChemIDplus:]
synonym: "cefotaxime" RELATED INN [KEGG DRUG:]
synonym: "Cephotaxime" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,25H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPRBEKHLDVQUJE-IGPBGJDODM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1384868 "PubMed citation"
xref: ChEMBL:11677129 "PubMed citation"
xref: ChEMBL:10866367 "PubMed citation"
xref: ChEMBL:1635063 "PubMed citation"
xref: KEGG DRUG:63527-52-6 "CAS Registry Number"
xref: ChemIDplus:63527-52-6 "CAS Registry Number"
xref: CiteXplore:12833570 "PubMed citation"
xref: Patent:DE2556736 "Patent"
xref: Patent:DE2702501 "Patent"
xref: CiteXplore:1502708 "PubMed citation"
xref: KEGG COMPOUND:C06885 "KEGG COMPOUND"
xref: KEGG DRUG:D07647 "KEGG DRUG"
xref: DrugBank:DB00493 "DrugBank"
xref: Beilstein:1096643 "Beilstein Registry Number"
xref: Patent:US4098888 "Patent"
xref: Patent:US4152432 "Patent"
xref: KEGG COMPOUND:63527-52-6 "CAS Registry Number"
xref: DrugBank:63527-52-6 "CAS Registry Number"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
relationship: is_conjugate_acid_of CHEBI:53670

[Term]
id: CHEBI:3508
name: ceftazidime
alt_id: CHEBI:406111
alt_id: CHEBI:566804
alt_id: CHEBI:280760
alt_id: CHEBI:597061
alt_id: CHEBI:161682
alt_id: CHEBI:608827
alt_id: CHEBI:597012
alt_id: CHEBI:425316
alt_id: CHEBI:599984
alt_id: CHEBI:473952
alt_id: CHEBI:607820
alt_id: CHEBI:560307
alt_id: CHEBI:606921
alt_id: CHEBI:600746
alt_id: CHEBI:558675
alt_id: CHEBI:606483
alt_id: CHEBI:530249
alt_id: CHEBI:600308
alt_id: CHEBI:596438
alt_id: CHEBI:599821
alt_id: CHEBI:550814
alt_id: CHEBI:608461
alt_id: CHEBI:566893
alt_id: CHEBI:183679
alt_id: CHEBI:528511
alt_id: CHEBI:142091
alt_id: CHEBI:608332
alt_id: CHEBI:475128
alt_id: CHEBI:567279
alt_id: CHEBI:600517
alt_id: CHEBI:204054
alt_id: CHEBI:596900
alt_id: CHEBI:567365
alt_id: CHEBI:597059
alt_id: CHEBI:600167
alt_id: CHEBI:566784
alt_id: CHEBI:554577
alt_id: CHEBI:423623
alt_id: CHEBI:123481
alt_id: CHEBI:566766
alt_id: CHEBI:597289
alt_id: CHEBI:608825
alt_id: CHEBI:608328
alt_id: CHEBI:252286
alt_id: CHEBI:472537
alt_id: CHEBI:600101
alt_id: CHEBI:558167
def: "A cephalosporin compound 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: "ceftazidime" RELATED INN [KEGG DRUG:]
synonym: "CAZ" RELATED [KEGG DRUG:]
synonym: "ceftazidimum" EXACT INN [DrugBank:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-2,3-didehydrocepham-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ceftazidime anhydrous" EXACT [ChemIDplus:]
synonym: "ceftazidima" EXACT 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" EXACT [IUPAC:]
synonym: "C22H22N6O7S2" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,33H,23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORFOPKXBNMVMKC-OFCFLKAKDM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:72558-82-8 "CAS Registry Number"
xref: Beilstein:5475149 "Beilstein Registry Number"
xref: CiteXplore:12833570 "PubMed citation"
xref: KEGG COMPOUND:C06889 "KEGG COMPOUND"
xref: DrugBank:DB00438 "DrugBank"
xref: Patent:DE2921316 "Patent"
xref: KEGG COMPOUND:72558-82-8 "CAS Registry Number"
xref: ChemIDplus:72558-82-8 "CAS Registry Number"
xref: Patent:US4258041 "Patent"
xref: KEGG DRUG:D07654 "KEGG DRUG"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
relationship: is_conjugate_acid_of CHEBI:53676

[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: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-(pyridinium-1-ylmethyl)-2,3-didehydrocepham-2-carboxylate--water (1/5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CAZ" RELATED [ChemIDplus:]
synonym: "Ceftazidime" EXACT [KEGG DRUG:]
synonym: "Ceftazidime hydrate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,33H,23H2;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMVPEQXCMGEDNH-ZMECVTLFDC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00921 "KEGG DRUG"
xref: DrugBank:DB00438 "DrugBank"
xref: ChemIDplus:78439-06-2 "CAS Registry Number"
xref: Patent:US4329453 "Patent"
xref: Beilstein:6561390 "Beilstein Registry Number"
xref: Patent:DE3037102 "Patent"
xref: DrugBank:78439-06-2 "CAS Registry Number"
xref: KEGG DRUG:78439-06-2 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:3508

[Term]
id: CHEBI:3478
name: cefaclor
alt_id: CHEBI:472656
alt_id: CHEBI:121733
alt_id: CHEBI:164560
alt_id: CHEBI:104499
def: "A cephalosporin compound having 7beta-(2R)-2-amino-2-phenylacetyl]amino- and 3-chloro side groups" []
synonym: "CCL" EXACT [KEGG DRUG:]
synonym: "(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-chloro-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cefaclor anhydrous" EXACT [ChemIDplus:]
synonym: "Cefaclor" EXACT [KEGG COMPOUND:]
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:]
synonym: "cefaclorum" EXACT INN [DrugBank:]
synonym: "3-Chloro-7-D-(2-phenylglycinamido)-3-cephem-4-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Cephaclor" EXACT [ChemIDplus:]
synonym: "cefaclor" EXACT [ChEMBL:]
synonym: "C15H14ClN3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(Cl)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYIYFLOTGYLRGG-UZCNBTKTDQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00256 "KEGG DRUG"
xref: KEGG DRUG:53994-73-3 "CAS Registry Number"
xref: Patent:DE2408698 "Patent"
xref: ChemIDplus:53994-73-3 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: KEGG COMPOUND:53994-73-3 "CAS Registry Number"
xref: Patent:US3925372 "Patent"
xref: CiteXplore:10930630 "PubMed citation"
xref: KEGG COMPOUND:C06877 "KEGG COMPOUND"
xref: DrugBank:DB00833 "DrugBank"
xref: DrugBank:53994-73-3 "CAS Registry Number"
xref: Beilstein:3632473 "Beilstein Registry Number"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:554446
name: cephapirin
alt_id: CHEBI:602846
alt_id: CHEBI:582793
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" EXACT [KEGG DRUG:]
synonym: "(6R,7R)-3-acetoxymethyl-7-[(pyridin-4-ylsulfanyl)acetamido]-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefapirine" EXACT INN [DrugBank:]
synonym: "cefapirina" EXACT INN [DrugBank:]
synonym: "cefapirinum" EXACT INN [DrugBank:]
synonym: "Cefaprin" EXACT [DrugBank:]
synonym: "Cephapirine" EXACT [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" EXACT [ChEBI:]
synonym: "cefapirin" EXACT INN [ChemIDplus:]
synonym: "C17H17N3O6S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSc1ccncc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQLLWWBDSUHNEB-ULQZQHJVDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4031996 "Beilstein Registry Number"
xref: KEGG DRUG:D07636 "KEGG DRUG"
xref: KEGG COMPOUND:C06896 "KEGG COMPOUND"
xref: ChemIDplus:21593-23-7 "CAS Registry Number"
xref: KEGG COMPOUND:21593-23-7 "CAS Registry Number"
xref: DrugBank:DB01139 "DrugBank"
xref: CiteXplore:2083978 "PubMed citation"
relationship: is_conjugate_acid_of CHEBI:59217
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[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: "Cefaloglicina" EXACT INN [ChemIDplus:]
synonym: "Cephaloglycine" EXACT [ChemIDplus:]
synonym: "Cefaloglycinum" EXACT INN [ChemIDplus:]
synonym: "CEG" EXACT [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: "7-(D-alpha-Aminophenyl-acetamido)cephalosporanic acid" EXACT [ChemIDplus:]
synonym: "D-(-)-Cephaloglycin" EXACT [ChemIDplus:]
synonym: "7-(D-2-Amino-2-phenylacetamido)-3-acetoxymethyl-delta(sup3)-cephem-4-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Cephaoglycin acid" EXACT [ChemIDplus:]
synonym: "D-Cephaloglycine" EXACT [ChemIDplus:]
synonym: "3-acetoxymethyl-7beta-[(2R)-2-amino-2-phenylacetamido]-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(2-D-alpha-Aminophenylacetamido)cephalosporanic acid" EXACT [ChemIDplus:]
synonym: "Cefaloglycine" EXACT INN [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUBBGQLTSCSAON-UTNIVKLSDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13440 "KEGG COMPOUND"
xref: KEGG DRUG:D01949 "KEGG DRUG"
xref: DrugBank:DB00689 "DrugBank"
xref: CiteXplore:2083978 "PubMed citation"
xref: ChemIDplus:3577-01-3 "CAS Registry Number"
xref: Beilstein:5405868 "Beilstein Registry Number"
xref: KEGG COMPOUND:3577-01-3 "CAS Registry Number"
xref: ChEMBL:6631918 "PubMed citation"
is_a: CHEBI:23066
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:55488
name: cefuzonam
def: "A second generation cephalosporin antibiotic." []
synonym: "cefuzoname" EXACT [ChemIDplus:]
synonym: "cefuzonam" RELATED INN [ChemIDplus:]
synonym: "cefuzonamum" EXACT INN [ChemIDplus:]
synonym: "7beta-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1,2,3-thiadiazol-5-ylsulfanyl)methyl]-2,3-didehydrocepham-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-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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,26H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXHKZHZLDMQGFF-RAYXOWBRDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6030288 "Beilstein Registry Number"
xref: KEGG DRUG:D03432 "KEGG DRUG"
xref: CiteXplore:1384868 "PubMed citation"
xref: KEGG DRUG:82219-78-1 "CAS Registry Number"
xref: ChemIDplus:82219-78-1 "CAS Registry Number"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
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" EXACT INN [ChemIDplus:]
synonym: "syn-7-(2-(2-Amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid" EXACT [ChemIDplus:]
synonym: "ceftizoximum" EXACT 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: "Ceftizoxime" EXACT [ChEMBL:]
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,21H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNULBSISHYWZJU-BHJHJVPYDK" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07658 "KEGG DRUG"
xref: DrugBank:DB01332 "DrugBank"
xref: Beilstein:5777502 "Beilstein Registry Number"
xref: ChemIDplus:68401-81-0 "CAS Registry Number"
xref: CiteXplore:1384868 "PubMed citation"
xref: KEGG COMPOUND:C06890 "KEGG COMPOUND"
xref: KEGG COMPOUND:68401-81-0 "CAS Registry Number"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
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: "(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: "cefmenoxime" RELATED INN [ChemIDplus:]
synonym: "cefmenoxima" EXACT INN [ChemIDplus:]
synonym: "cefmenoximum" EXACT 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" EXACT [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)" EXACT [DrugBank:]
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-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,28H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJJDBAOLQAWBMH-LBKJQUFLDN" EXACT InChIKey [ChEBI:]
xref: DrugBank:65085-01-0 "CAS Registry Number"
xref: DrugBank:DB00267 "DrugBank"
xref: CiteXplore:1384868 "PubMed citation"
xref: KEGG DRUG:D01739 "KEGG DRUG"
xref: Beilstein:5787828 "Beilstein Registry Number"
xref: ChemIDplus:65085-01-0 "CAS Registry Number"
xref: KEGG COMPOUND:C13206 "KEGG COMPOUND"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047
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: "7beta-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-3-(4-carbamoylpyridinium-1-yl)methyl-2,3-didehydrocepham-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "cefsulodino" EXACT 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: "cefsulodinum" EXACT INN [ChemIDplus:]
synonym: "cefsulodine" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,32H,23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYLKGLMBLAAGSC-JGXDCMIFDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11253 "KEGG COMPOUND"
xref: KEGG COMPOUND:62587-73-9 "CAS Registry Number"
xref: KEGG DRUG:D07653 "KEGG DRUG"
xref: CiteXplore:1384868 "PubMed citation"
xref: ChemIDplus:62587-73-9 "CAS Registry Number"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:3493
name: cefoperazone
alt_id: CHEBI:258120
alt_id: CHEBI:600563
def: "A semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance." []
synonym: "cefoperazono" EXACT INN [ChemIDplus:]
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: "Cefoperazone" EXACT [KEGG COMPOUND:]
synonym: "cefoperazonum" EXACT INN [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "CPZ" RELATED [KEGG DRUG:]
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" EXACT [DrugBank:]
synonym: "cefoperazone" RELATED INN [ChemIDplus:]
synonym: "7beta-{[{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}(4-hydroxyphenyl)acetyl]amino}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H27N9O8S2" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26-27,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCFBRXLSHGKWDP-RODLJQKADC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01329 "DrugBank"
xref: KEGG DRUG:D07645 "KEGG DRUG"
xref: KEGG COMPOUND:62893-19-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06883 "KEGG COMPOUND"
xref: CiteXplore:1384868 "PubMed citation"
xref: ChemIDplus:62893-19-0 "CAS Registry Number"
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:3495
name: ceforanide
synonym: "[H][C@]12SCC(CSc3nnnn3CC(O)=O)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1CN)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,29,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLAYUXIURFNXPG-FTHPKKNZDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:355510
name: cefotiam
synonym: "[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,30H,19H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYQDKDWGWDOFFU-WDAPPIQIDK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:59211
name: cefotiam hexetil ester
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVFDMWZLBPUKTD-QIAGSSJGDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:355510
relationship: has_role CHEBI:50266

[Term]
id: CHEBI:3506
name: cefprozil
synonym: "[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDLWHQDACQUCJR-UTNIVKLSDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23066
relationship: has_role CHEBI:36047

[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" EXACT [ChEBI:]
synonym: "C10H13NO4SR2" RELATED FORMULA [ChEBI:]
synonym: "CO[C@]12SCC(C)=C(N1C(=O)[C@H]2C)C(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:1107228 "PubMed citation"
is_a: CHEBI:38311

[Term]
id: CHEBI:3543
name: cephamycin C
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,22,24H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXWBXEWUSAABOA-OTHQWERVDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55429

[Term]
id: CHEBI:209807
name: cefoxitin
alt_id: CHEBI:530455
alt_id: CHEBI:558618
alt_id: CHEBI:533817
alt_id: CHEBI:607995
alt_id: CHEBI:3500
alt_id: CHEBI:423450
alt_id: CHEBI:607696
alt_id: CHEBI:471714
alt_id: CHEBI:417709
alt_id: CHEBI:41436
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]-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CFX" EXACT [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" EXACT [IUPAC:]
synonym: "cefoxitina" EXACT INN [ChemIDplus:]
synonym: "cefoxitinum" EXACT INN [ChemIDplus:]
synonym: "cefoxitine" EXACT INN [ChemIDplus:]
synonym: "Cephoxitin" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "Cefoxitin" EXACT [ChemIDplus:]
synonym: "Rephoxitin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,21H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZOZEZRFJCJXNZ-BPLXXLJGDR" EXACT InChIKey [ChEBI:]
xref: ChEMBL:17387156 "PubMed citation"
xref: ChEMBL:17220412 "PubMed citation"
xref: ChEMBL:17353248 "PubMed citation"
xref: ChEMBL:17043131 "PubMed citation"
xref: ChEMBL:17178800 "PubMed citation"
xref: ChEMBL:8360877 "PubMed citation"
xref: Patent:DE2203653 "Patent"
xref: Beilstein:4216947 "Beilstein Registry Number"
xref: Patent:DE2129675 "Patent"
xref: KEGG DRUG:D02345 "KEGG DRUG"
xref: CiteXplore:12569987 "PubMed citation"
xref: Patent:US4297488 "Patent"
xref: DrugBank:DB01331 "DrugBank"
xref: ChemIDplus:35607-66-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06887 "KEGG COMPOUND"
xref: KEGG COMPOUND:35607-66-0 "CAS Registry Number"
xref: CiteXplore:2083978 "PubMed citation"
xref: MSDchem:CFX "MSDchem"
relationship: is_conjugate_acid_of CHEBI:53655
relationship: has_role CHEBI:36047
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9NO/c1-5-2-3-8-6(5)4-7(8)9/h2-3,5-6H,4H2,1H3/t5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKMONJZIUAOVEM-WDSKDSINBP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46633
relationship: has_functional_parent CHEBI:46765

[Term]
id: CHEBI:46765
name: carbapenem
def: "A carbapenem that has formula C6H7NO." []
synonym: "(5R)-1-azabicyclo[3.2.0]hept-2-en-7-one" EXACT [IUPAC:]
synonym: "2,3-didehydro-1-carbapenam" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC=CN1C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZBQHRLRFGPBSL-RXMQYKEDBP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46633

[Term]
id: CHEBI:3089
name: biapenem
alt_id: CHEBI:143449
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRMBZHPJVKCOMA-YJFSRANCBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:120410-24-4 "CAS Registry Number"
xref: Beilstein:5835582 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11268 "KEGG COMPOUND"
xref: Beilstein:7394875 "Beilstein Registry Number"
xref: KEGG COMPOUND:120410-24-4 "CAS Registry Number"
relationship: has_role CHEBI:36047
is_a: CHEBI:46633
is_a: CHEBI:50752
is_a: CHEBI:16385

[Term]
id: CHEBI:471744
name: imipenem
alt_id: CHEBI:472477
alt_id: CHEBI:208898
alt_id: CHEBI:337441
alt_id: CHEBI:205253
alt_id: CHEBI:5879
alt_id: CHEBI:300168
alt_id: CHEBI:473974
alt_id: CHEBI:478212
alt_id: CHEBI:113934
alt_id: CHEBI:472248
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" EXACT [ChemIDplus:]
synonym: "(5R,6S)-6-((R)-1-Hydroxyethyl)-3-(2-(iminomethylamino)ethylthio)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carbonsaeure" EXACT [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" EXACT [ChEMBL:]
synonym: "N-formimidoylthienamycin" EXACT [ChemIDplus:]
synonym: "Imipenem anhydrous" EXACT [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" EXACT [ChemIDplus:]
synonym: "Imipenem" EXACT [KEGG COMPOUND:]
synonym: "N-formimidoyl thienamycin" EXACT [Patent:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSKVGTPCRGIANV-DAFYAXEJDV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9131470 "PubMed citation"
xref: CiteXplore:1384868 "PubMed citation"
xref: ChemIDplus:64221-86-9 "CAS Registry Number"
xref: KEGG COMPOUND:64221-86-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06665 "KEGG COMPOUND"
xref: Beilstein:434624 "Beilstein Registry Number"
xref: KEGG DRUG:D04515 "KEGG DRUG"
xref: Patent:US4194047 "Patent"
xref: Patent:BE848545 "Patent"
relationship: has_role CHEBI:36047
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,18H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSOSVVULSKVSLQ-MVGGHZCQDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8174596 "Beilstein Registry Number"
xref: Patent:JP55009090 "Patent"
xref: ChemIDplus:74431-23-5 "CAS Registry Number"
xref: Patent:IE48356 "Patent"
xref: Patent:EP6639 "Patent"
is_a: CHEBI:46633
relationship: has_part CHEBI:471744

[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" EXACT [ChEBI:]
is_a: CHEBI:27933

[Term]
id: CHEBI:161680
name: aztreonam
alt_id: CHEBI:530457
alt_id: CHEBI:41008
alt_id: CHEBI:125444
alt_id: CHEBI:478182
alt_id: CHEBI:2960
def: "A synthetic monocyclic beta-lactam antibiotic (monobactam)." []
synonym: "Azactam" EXACT BRAND_NAME [DrugBank:]
synonym: "aztreonam" RELATED INN [ChEBI:]
synonym: "Primbactam" EXACT 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" EXACT [ChemIDplus:]
synonym: "aztreonamum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,21H,14H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZPBZJONDBGPKJ-TYUBYBSWDD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1384868 "PubMed citation"
xref: MSDchem:AZR "MSDchem"
xref: ChemIDplus:78110-38-0 "CAS Registry Number"
xref: KEGG DRUG:D00240 "KEGG DRUG"
xref: Patent:NL8100571 "Patent"
xref: DrugBank:DB00355 "DrugBank"
xref: KEGG COMPOUND:C06840 "KEGG COMPOUND"
xref: Beilstein:3577211 "Beilstein Registry Number"
is_a: CHEBI:50695
relationship: has_role CHEBI:50696
relationship: has_role CHEBI:36047

[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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,19,24H,13-14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIMOJFJSJSIGLV-NGILJTRWDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:5786139 "Beilstein Registry Number"
xref: KEGG DRUG:D01560 "KEGG DRUG"
xref: Patent:EP93376 "Patent"
xref: ChemIDplus:87638-04-8 "CAS Registry Number"
xref: CiteXplore:1384868 "PubMed citation"
xref: Patent:US4572801 "Patent"
is_a: CHEBI:50695
relationship: has_role CHEBI:36047
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" EXACT [ChEBI:]
synonym: "carbacephems" EXACT [ChEBI:]
synonym: "carbacephalosporins" EXACT [ChEBI:]
synonym: "C11H14N2O4R2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C(N1C(=O)[C@@]2([H])NC(C)=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:9257735 "PubMed citation"
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-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAPHQRWPEGVNBT-MDBWNGDIDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55504
relationship: is_tautomer_of CHEBI:47544
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-2,3-didehydrocepham-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "loracarbef" RELATED INN [ChemIDplus:]
synonym: "loracarbefum" EXACT INN [ChemIDplus:]
synonym: "LORACABEF" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAPHQRWPEGVNBT-ZEWRBRHGDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3631282 "Beilstein Registry Number"
xref: MSDchem:LOR "MSDchem"
xref: CiteXplore:9131470 "PubMed citation"
xref: KEGG DRUG:76470-66-1 "CAS Registry Number"
xref: KEGG DRUG:D08143 "KEGG DRUG"
xref: Patent:US4708956 "Patent"
xref: ChemIDplus:76470-66-1 "CAS Registry Number"
xref: DrugBank:DB00447 "DrugBank"
xref: Patent:EP14476 "Patent"
relationship: has_role CHEBI:36047
relationship: is_tautomer_of CHEBI:214480
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-2,3-didehydrocepham-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H15ClN3O4/h19H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAPHQRWPEGVNBT-OTHQJLCODT" EXACT 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" EXACT [ChEBI:]
synonym: "oxacephems" EXACT [ChEBI:]
synonym: "oxacephalosporin" EXACT [ChEBI:]
synonym: "C10H13NO4R3" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(N2C(OC1)C([*])([*])C2=O)C(O)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:27933
is_a: CHEBI:38101

[Term]
id: CHEBI:599928
name: moxalactam
alt_id: CHEBI:7006
alt_id: CHEBI:280759
alt_id: CHEBI:214506
alt_id: CHEBI:44113
def: "An oxacephem antibiotic." []
synonym: "latamoxefum" EXACT INN [ChemIDplus:]
synonym: "LMOX" EXACT [KEGG DRUG:]
synonym: "Lamoxactam" EXACT [ChemIDplus:]
synonym: "latamoxef" EXACT 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" EXACT [ChemIDplus:]
synonym: "Latamoxef" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWCSIUVGFCSJCK-CLCJSHKYDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4222777 "Beilstein Registry Number"
xref: Patent:DE2713370 "Patent"
xref: Patent:US413486 "Patent"
xref: CiteXplore:9131470 "PubMed citation"
xref: KEGG DRUG:D08109 "KEGG DRUG"
xref: DrugBank:DB04570 "DrugBank"
xref: ChemIDplus:64952-97-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07231 "KEGG COMPOUND"
xref: MSDchem:MXL "MSDchem"
is_a: CHEBI:55506
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:25572
name: nocardicin
synonym: "nocardicins" EXACT [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" EXACT [ChemIDplus:]
synonym: "azetidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Azetidinone" EXACT [ChemIDplus:]
synonym: "beta-Propiolactam" EXACT [ChemIDplus:]
synonym: "C3H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C1CCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNFORVFSTILPAW-JLSKMEETCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:930-21-2 "CAS Registry Number"
xref: Gmelin:719474 "Gmelin Registry Number"
xref: ChEMBL:11063627 "PubMed citation"
xref: CiteXplore:12569987 "PubMed citation"
xref: Beilstein:104563 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:930-21-2 "CAS Registry Number"
is_a: CHEBI:35627

[Term]
id: CHEBI:48947
name: clavulanic acid
alt_id: CHEBI:43442
alt_id: CHEBI:3736
alt_id: CHEBI:144876
def: "Antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes." []
synonym: "MM 14151" EXACT [ChemIDplus:]
synonym: "antibiotic MM 14151" EXACT [ChemIDplus:]
synonym: "(2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID" EXACT [MSDchem:]
synonym: "Clavulanic acid" EXACT [KEGG COMPOUND:]
synonym: "clavulanic acid" RELATED INN [ChemIDplus:]
synonym: "acido clavulanico" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "acide clavulanique" EXACT INN [ChemIDplus:]
synonym: "acidum clavulanicum" EXACT [ChemIDplus:]
synonym: "(Z)-(2R,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Clavulansaeure" EXACT [ChemIDplus:]
synonym: "C8H9NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(=O)N1[C@@H](C(O)=O)\\C(O2)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZZVJAQRINQKSD-UFPVBIFCDT" EXACT InChIKey [ChEBI:]
xref: Patent:DE2517316 "Patent"
xref: DrugBank:DB00766 "DrugBank"
xref: CiteXplore:9131470 "PubMed citation"
xref: DrugBank:58001-44-8 "CAS Registry Number"
xref: MSDchem:J01 "MSDchem"
xref: ChemIDplus:58001-44-8 "CAS Registry Number"
xref: Beilstein:787059 "Beilstein Registry Number"
xref: KEGG COMPOUND:58001-44-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06662 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:487869
relationship: has_role CHEBI:35625
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
alt_id: CHEBI:109969
def: "A caprolactam that has formula C6H11NO." []
synonym: "6-caprolactam" EXACT [NIST Chemistry WebBook:]
synonym: "Kaprolaktam" EXACT [ChEBI:]
synonym: "epsilon-caprolactam" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxohexamethylenimine" EXACT [NIST Chemistry WebBook:]
synonym: "aminocaproic lactam" EXACT [NIST Chemistry WebBook:]
synonym: "caprolactam" RELATED [NIST Chemistry WebBook:]
synonym: "2-ketohexamethyleneimine" EXACT [NIST Chemistry WebBook:]
synonym: "hexahydro-2H-azepin-2-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBKVHLHDHHXQEQ-QDQILVOLCX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:105-60-2 "CAS Registry Number"
xref: ChemIDplus:105-60-2 "CAS Registry Number"
xref: Gmelin:101802 "Gmelin Registry Number"
xref: Beilstein:106934 "Beilstein Registry Number"
xref: KEGG COMPOUND:105-60-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06593 "KEGG COMPOUND"
xref: ChEBI:c0432 "UM-BBD compID"
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" EXACT [UniProt:]
synonym: "3-aminohexahydro-2H-azepin-2-one" EXACT [ChemIDplus:]
synonym: "C6H12N2O" RELATED FORMULA [ChEBI:]
synonym: "NC1CCCCNC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-FZOZFQFYCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:671-42-1 "CAS Registry Number"
xref: Beilstein:80945 "Beilstein Registry Number"
is_a: CHEBI:23000
relationship: has_functional_parent CHEBI:28579

[Term]
id: CHEBI:29090
name: D-2-aminohexano-6-lactam
alt_id: CHEBI:154227
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" EXACT [ChEBI:]
synonym: "(3R)-3-aminoazepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-2-Amino-hexano-6-lactam" EXACT [KEGG COMPOUND:]
synonym: "D-2-aminohexano-6-lactam" EXACT [UniProt:]
synonym: "C6H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H]1CCCCNC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOWUOGIPSRVRSJ-SCXRMYBXDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05328 "KEGG COMPOUND"
xref: Beilstein:471536 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:17342
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: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" EXACT [ChEBI:]
synonym: "cyclic carboxylic acid anhydrides" EXACT [ChEBI:]
synonym: "cyclic dicarboxylic anhydrides" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-isobenzofurandione" EXACT [NIST Chemistry WebBook:]
synonym: "o-phthalic acid anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "ortho-phthalic acid anhydride" EXACT [ChEBI:]
synonym: "2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "phthalic anhydride" EXACT [ChemIDplus:]
synonym: "1,3-dioxophthalan" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-phthalandione" EXACT [ChemIDplus:]
synonym: "Phthalsaeureanhydrid" EXACT [ChEBI:]
synonym: "C8H4O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGRFSURHDFAFJT-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:85-44-9 "CAS Registry Number"
xref: CiteXplore:1447476 "PubMed citation"
xref: Beilstein:118515 "Beilstein Registry Number"
xref: CiteXplore:12269934 "PubMed citation"
xref: ChemIDplus:85-44-9 "CAS Registry Number"
xref: Gmelin:27200 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuran" EXACT [ChemIDplus:]
synonym: "4,5,6,7-Tetrachloro-1,3-isobenzofurandione" EXACT [ChemIDplus:]
synonym: "Tetrathal" EXACT [ChemIDplus:]
synonym: "C8Cl4O3" RELATED FORMULA [ChEBI:]
synonym: "Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUHHYELHRWCWEZ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:211560 "Beilstein Registry Number"
xref: ChemIDplus:117-08-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:117-08-8 "CAS Registry Number"
xref: CiteXplore:3711550 "PubMed citation"
is_a: CHEBI:36609
relationship: has_functional_parent CHEBI:36605
relationship: has_role CHEBI:50684

[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" EXACT [ChEBI:]
synonym: "3,6-dihydroxy-5-oxo-1,3,6-cycloheptatriene-1,2-dicarboxylic anhydride" EXACT [ChemIDplus:]
synonym: "stipitatonic acid" EXACT [ChemIDplus:]
synonym: "Stipitatonate" EXACT [KEGG COMPOUND:]
synonym: "stipitatonic acid" EXACT [UniProt:]
synonym: "C9H4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IECSWTFJOUGQFO-KZFATGLACX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:606-39-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02080 "KEGG COMPOUND"
xref: KEGG COMPOUND:606-39-3 "CAS Registry Number"
is_a: CHEBI:39435
is_a: CHEBI:36609


[Term]
id: CHEBI:55461
name: methylhexahydrophthalic anhydride
def: "The cyclic anhydride of methylhexahydrophthalic acid." []
synonym: "MHHPA" EXACT [ChEBI:]
synonym: "3a-methylhexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl-1,2-cyclohexanedicarboxylic anhydride" EXACT [ChemIDplus:]
synonym: "hexahydromethyl-1,3-isobenzofurandione" EXACT [ChemIDplus:]
synonym: "C9H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC12CCCCC1C(=O)OC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h6H,2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYKXQOYUCMREIS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1789402 "PubMed citation"
xref: ChemIDplus:25550-51-0 "CAS Registry Number"
xref: CiteXplore:9348723 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "Hexahydrophthalic acid anhydride" EXACT [ChemIDplus:]
synonym: "Cyclohexane-1,2-dicarboxylic acid anhydride" EXACT [ChEBI:]
synonym: "1,2-Cyclohexanedicarboxylic anhydride" EXACT [ChemIDplus:]
synonym: "HHPA" EXACT [ChemIDplus:]
synonym: "1,2-Cyclohexane dicarboxylic anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "hexahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Cyclohexanedicarboxylic acid anhydride" EXACT [ChemIDplus:]
synonym: "hexahydro-1,3-isobenzofurandione" EXACT [ChemIDplus:]
synonym: "C8H10O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC(=O)C2CCCCC12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUTGBJKUEZFXGO-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85-42-7 "CAS Registry Number"
xref: CiteXplore:1789402 "PubMed citation"
xref: Beilstein:83213 "Beilstein Registry Number"
xref: CiteXplore:4008795 "PubMed citation"
xref: NIST Chemistry WebBook:85-42-7 "CAS Registry Number"
xref: CiteXplore:9348723 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "1,2,3,6-Tetrahydromethylphthalic anhydride" EXACT [ChemIDplus:]
synonym: "3a-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "MTHPA" EXACT [ChEBI:]
synonym: "3a,4,7,7a-tetrahydromethyl-1,3-isobenzofurandione" EXACT [ChemIDplus:]
synonym: "C9H10O3" RELATED FORMULA [ChEBI:]
synonym: "CC12CC=CCC1C(=O)OC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOOZEQGBHHIHEF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1789402 "PubMed citation"
xref: Beilstein:82583 "Beilstein Registry Number"
xref: CiteXplore:9348723 "PubMed citation"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Maleic acid anhydride" EXACT [ChemIDplus:]
synonym: "Toxilic anhydride" EXACT [ChemIDplus:]
synonym: "2,5-Furandione" EXACT [ChemIDplus:]
synonym: "Dihydro-2,5-dioxofuran" EXACT [ChemIDplus:]
synonym: "MA" EXACT [ChEBI:]
synonym: "furan-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H2O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPYJFEHAWHCUMM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1789402 "PubMed citation"
xref: ChemIDplus:108-31-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-31-6 "CAS Registry Number"
xref: Gmelin:2728 "Gmelin Registry Number"
xref: Beilstein:106909 "Beilstein Registry Number"
xref: CiteXplore:3711550 "PubMed citation"
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" EXACT [NIST Chemistry WebBook:]
synonym: "isocyanuric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Isozyanursaeure" EXACT [ChEBI:]
synonym: "1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isocyanursaeure" EXACT [ChEBI:]
synonym: "1,3,5-triazine-2,4,6(1H,3H,5H)-trione" EXACT [NIST Chemistry WebBook:]
synonym: "C3H3N3O3" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]c(=O)[nH]c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h4-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFSLODLOARCGLH-BCPQCFKBCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:101413 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:108-80-5 "CAS Registry Number"
xref: Beilstein:126982 "Beilstein Registry Number"
xref: ChemIDplus:108-80-5 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:38028
is_a: CHEBI:36588
is_a: CHEBI:38779
relationship: has_role CHEBI:35703

[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)" EXACT [ChEBI:]
synonym: "HDI-IC" EXACT [ChEBI:]
synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione" EXACT [ChemIDplus:]
synonym: "(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate" EXACT [ChemIDplus:]
synonym: "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H36N6O6" RELATED FORMULA [ChEBI:]
synonym: "O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCZQSKKNAGZQSZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5367504 "Beilstein Registry Number"
xref: CiteXplore:11836021 "PubMed citation"
xref: ChemIDplus:3779-63-3 "CAS Registry Number"
xref: Patent:US4910332 "Patent"
is_a: CHEBI:59160
relationship: has_functional_parent CHEBI:17696

[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" EXACT [ChemIDplus:]
synonym: "GS-12956" EXACT [ChemIDplus:]
synonym: "2-methoxy-5-oxo-Delta(2)-1,3,4-thiadiazoline" EXACT [ChemIDplus:]
synonym: "C3H4N2O2S" RELATED FORMULA [ChEBI:]
synonym: "COc1n[nH]c(=O)s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2O2S/c1-7-3-5-4-2(6)8-3/h1H3,(H,4,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRENRSMVTOWJKZ-JLSKMEETCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17605-27-5 "CAS Registry Number"
xref: Beilstein:509707 "Beilstein Registry Number"
is_a: CHEBI:36588
is_a: CHEBI:38099
relationship: has_parent_hydride CHEBI:39472

[Term]
id: CHEBI:34837
name: methidathion
alt_id: CHEBI:481699
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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "S-[(5-methoxy-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl] O,O-dimethyl dithiophosphate" EXACT [IUPAC:]
synonym: "Supracide" EXACT [ChemIDplus:]
synonym: "C6H11N2O4PS3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1nn(CSP(=S)(OC)OC)c(=O)s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEBQXILRKZHVCX-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14431 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:950-37-8 "CAS Registry Number"
xref: ChemIDplus:950-37-8 "CAS Registry Number"
xref: Beilstein:619915 "Beilstein Registry Number"
xref: KEGG COMPOUND:950-37-8 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38723

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8N2O2/c13-9-6-7-10(14)12(11-9)8-4-2-1-3-5-8/h1-7H,(H,11,13)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJEBAQNNTMWJJI-NDKGDYFDCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:744349 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "O,O-diethyl O-(6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl) thiophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXJSOEPQXUCJSA-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:119-12-0 "CAS Registry Number"
xref: Beilstein:302741 "Beilstein Registry Number"
xref: ChemIDplus:119-12-0 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38885
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCDMYEHBRNFUQG-KZFATGLACV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4231-68-9 "CAS Registry Number"
xref: Beilstein:130911 "Beilstein Registry Number"
is_a: CHEBI:36588
relationship: is_tautomer_of CHEBI:38966
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" EXACT [ChEBI:]
is_a: CHEBI:38337
is_a: CHEBI:36588
relationship: has_role CHEBI:50268

[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: "barbiturate" EXACT [UniProt:]
synonym: "C4H3N2O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC(=O)[N-]C(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1/fC4H3N2O3/h5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNYOPLTXPVRDBG-UBLKHXNECV" EXACT InChIKey [ChEBI:]
xref: Gmelin:601777 "Gmelin Registry Number"
xref: ChEBI:C00813 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:16294
is_a: CHEBI:22691

[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" EXACT [ChEBI:]
synonym: "2,4,6(1H,3H,5H)-pyrimidinetrione" RELATED [NIST Chemistry WebBook:]
synonym: "pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Barbitursaeure" EXACT [ChEBI:]
synonym: "Barbituric acid" EXACT [KEGG COMPOUND:]
synonym: "Malonylurea" EXACT [KEGG COMPOUND:]
synonym: "C4H4N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CC(=O)NC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNYOPLTXPVRDBG-JYEHRPOACG" EXACT InChIKey [ChEBI:]
xref: Beilstein:120502 "Beilstein Registry Number"
xref: CiteXplore:3654008 "PubMed citation"
xref: ChemIDplus:67-52-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:67-52-7 "CAS Registry Number"
xref: Gmelin:101571 "Gmelin Registry Number"
xref: KEGG COMPOUND:67-52-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00813 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:29745

is_a: CHEBI:22693
relationship: has_role CHEBI:35703

[Term]
id: CHEBI:41150
name: 5,6-dihydro-6-oxouridine 5'-(dihydrogen phosphate)
relationship: has_functional_parent CHEBI:16695
relationship: has_functional_parent CHEBI:16294

[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" EXACT [NIST Chemistry WebBook:]
synonym: "DEBA" EXACT [ChemIDplus:]
synonym: "Barbital" EXACT [KEGG COMPOUND:]
synonym: "5,5-diethylbarbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Barbitone" EXACT [ChemIDplus:]
synonym: "5,5-Diethyl-pyrimidine-2,4,6-trione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTOAOBMCPZCFFF-XMBMESGPCA" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: Beilstein:163999 "Beilstein Registry Number"
xref: Gmelin:4113 "Gmelin Registry Number"
xref: ChemIDplus:57-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:C13207 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-44-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:57-44-3 "CAS Registry Number"
xref: ChEMBL:6864729 "PubMed citation"
xref: ChEMBL:10866370 "PubMed citation"
xref: ChEMBL:15857133 "PubMed citation"
xref: ChEMBL:17827020 "PubMed citation"
is_a: CHEBI:22693

[Term]
id: CHEBI:45030
name: 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid
alt_id: CHEBI:33201
alt_id: CHEBI:45025
alt_id: CHEBI:468685
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRSYNYGEEYTXJV-PDJAEHLQCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:9950446 "Beilstein Registry Number"
xref: MSDchem:PFD "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "Bucolome" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVEQCIBLXRSYPH-YAQRNVERCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13122 "KEGG COMPOUND"
xref: KEGG COMPOUND:841-73-6 "CAS Registry Number"
xref: ChemIDplus:841-73-6 "CAS Registry Number"
is_a: CHEBI:22693

[Term]
id: CHEBI:43179
name: 5-methyl-5-(4-phenoxyphenyl)barbituric acid
alt_id: CHEBI:33200
alt_id: CHEBI:43175
alt_id: CHEBI:391904
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" EXACT [MSDchem:]
synonym: "C17H14N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC1(C(=O)NC(=O)NC1=O)c1ccc(Oc2ccccc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTBMLCLTYAPKIF-VEWCPZSHCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:8924544 "Beilstein Registry Number"
xref: MSDchem:HQQ "MSDchem"
is_a: CHEBI:22693

[Term]
id: CHEBI:2673
name: amobarbital
alt_id: CHEBI:102366
def: "A barbiturate that has formula C11H18N2O3." []
synonym: "amytal" EXACT [ChemIDplus:]
synonym: "5-ethyl-5-(3-methylbutyl)barbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-isopentylbarbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-isoamylbarbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "barbamyl" EXACT [NIST Chemistry WebBook:]
synonym: "Amobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "barbamil" EXACT [ChemIDplus:]
synonym: "amylobarbitone" EXACT [ChemIDplus:]
synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(CCC(C)C)C(=O)NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIROVYVQCGLCII-BAINRFMOCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:57-43-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:57-43-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07536 "KEGG COMPOUND"
xref: ChemIDplus:57-43-2 "CAS Registry Number"
xref: Beilstein:211172 "Beilstein Registry Number"
xref: Gmelin:281708 "Gmelin Registry Number"
is_a: CHEBI:22693

[Term]
id: CHEBI:2791
name: aprobarbital
alt_id: CHEBI:102407
def: "A barbiturate that has formula C10H14N2O3." []
synonym: "5-(1-methylethyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [NIST Chemistry WebBook:]
synonym: "5-allyl-5-isopropylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT [IUPAC:]
synonym: "Alurate" EXACT [ChEBI:]
synonym: "5-isopropyl-5-allylbarbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-allyl-5-isopropylbarbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Allypropymal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UORJNBVJVRLXMQ-WYCIUFAECI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07826 "KEGG COMPOUND"
xref: Beilstein:180858 "Beilstein Registry Number"
xref: KEGG COMPOUND:77-02-1 "CAS Registry Number"
xref: ChemIDplus:77-02-1 "CAS Registry Number"
xref: Gmelin:281329 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:77-02-1 "CAS Registry Number"
is_a: CHEBI:22693

[Term]
id: CHEBI:3228
name: butabarbital
alt_id: CHEBI:102393
def: "A barbiturate that has formula C10H16N2O3." []
synonym: "secbutabarbital" EXACT [NIST Chemistry WebBook:]
synonym: "5-sec-butyl-5-ethylbarbituric acid" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [NIST Chemistry WebBook:]
synonym: "Butisol" EXACT [ChemIDplus:]
synonym: "5-ethyl-5-(1-methylpropyl)barbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT [IUPAC:]
synonym: "C10H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)C1(CC)C(=O)NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRIHAIZYIMGOAB-WYCIUFAECJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07827 "KEGG COMPOUND"
xref: Gmelin:281370 "Gmelin Registry Number"
xref: ChemIDplus:125-40-6 "CAS Registry Number"
xref: Beilstein:199127 "Beilstein Registry Number"
xref: KEGG COMPOUND:125-40-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:125-40-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "methexenyl" EXACT [ChemIDplus:]
synonym: "Hexobarbitone" EXACT [KEGG COMPOUND:]
synonym: "Hexobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [NIST Chemistry WebBook:]
synonym: "5-(1-cyclohexen-1-yl)-1,5-dimethylbarbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "methylhexabital" EXACT [ChemIDplus:]
synonym: "5-Cyclohex-1-enyl-1,5-dimethyl-pyrimidine-2,4,6-trione" EXACT [ChEMBL:]
synonym: "C12H16N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYXAWHWODHRRMR-NDKGDYFDCD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: KEGG COMPOUND:C11723 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:56-29-1 "CAS Registry Number"
xref: Gmelin:282233 "Gmelin Registry Number"
xref: ChemIDplus:56-29-1 "CAS Registry Number"
xref: KEGG COMPOUND:56-29-1 "CAS Registry Number"
xref: Beilstein:253102 "Beilstein Registry Number"
xref: ChEMBL:10891117 "PubMed citation"
xref: ChEMBL:6864729 "PubMed citation"
xref: ChEMBL:15857133 "PubMed citation"
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" EXACT [KEGG COMPOUND:]
synonym: "5-ethyl-5-(sec-pentyl)barbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-ethyl-5-(1-methylbutyl)barbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Nembutal" EXACT [NIST Chemistry WebBook:]
synonym: "Pentobarbitone" EXACT [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" EXACT [ChEMBL:]
synonym: "C11H18N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)C1(CC)C(=O)NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEXRUCMBJFQVBZ-BAINRFMOCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:76-74-4 "CAS Registry Number"
xref: Beilstein:87067 "Beilstein Registry Number"
xref: CiteXplore:3654008 "PubMed citation"
xref: CiteXplore:2215478 "PubMed citation"
xref: KEGG COMPOUND:C07422 "KEGG COMPOUND"
xref: Gmelin:281792 "Gmelin Registry Number"
xref: KEGG COMPOUND:76-74-4 "CAS Registry Number"
xref: ChemIDplus:76-74-4 "CAS Registry Number"
xref: ChEMBL:2579237 "PubMed citation"
xref: ChEMBL:7154009 "PubMed citation"
xref: ChEMBL:9016329 "PubMed citation"
xref: ChEMBL:6864729 "PubMed citation"
xref: ChEMBL:1977910 "PubMed citation"
xref: ChEMBL:15324906 "PubMed citation"
xref: ChEMBL:9599235 "PubMed citation"
xref: ChEMBL:3599019 "PubMed citation"
xref: ChEMBL:15857133 "PubMed citation"
xref: ChEMBL:15801854 "PubMed citation"
is_a: CHEBI:22693

[Term]
id: CHEBI:9073
name: secobarbital
alt_id: CHEBI:102326
def: "A barbiturate that has formula C12H18N2O3." []
synonym: "5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [NIST Chemistry WebBook:]
synonym: "Seconal" EXACT [ChemIDplus:]
synonym: "5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [ChemIDplus:]
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" EXACT [NIST Chemistry WebBook:]
synonym: "5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione" EXACT [IUPAC:]
synonym: "C12H18N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQPKPCNLIDLUMF-KGCNKATMCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07244 "KEGG COMPOUND"
xref: Gmelin:283703 "Gmelin Registry Number"
xref: ChemIDplus:76-73-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:76-73-3 "CAS Registry Number"
xref: Beilstein:225330 "Beilstein Registry Number"
is_a: CHEBI:22693

[Term]
id: CHEBI:9536
name: thiamylal
alt_id: CHEBI:102132
def: "A barbiturate that has formula C12H18N2O2S." []
synonym: "Thiamylal" EXACT [KEGG COMPOUND:]
synonym: "5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid" EXACT [KEGG COMPOUND:]
synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "thioseconal" EXACT [ChemIDplus:]
synonym: "5-allyl-5-(1-methylbutyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C12H18N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOMZPUITCYLMJ-KGCNKATMCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07846 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:77-27-0 "CAS Registry Number"
xref: Beilstein:225331 "Beilstein Registry Number"
xref: ChemIDplus:77-27-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2-thioxodihydropyrimidine-4,6(1H,5H)-dione" EXACT [IUPAC:]
synonym: "dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione" EXACT [ChemIDplus:]
synonym: "C4H4N2O2S" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC(=O)NC(=S)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVBUGGBMJDPOST-JYEHRPOACZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: Gmelin:101333 "Gmelin Registry Number"
xref: ChemIDplus:504-17-6 "CAS Registry Number"
xref: Beilstein:120663 "Beilstein Registry Number"
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" EXACT [ChEMBL:]
synonym: "2-Thio-5-ethyl-5-sec-pentylbarbituric acid" EXACT [ChemIDplus:]
synonym: "Thiopentobarbital" EXACT [ChemIDplus:]
synonym: "5-ethyl-5-(pentan-2-yl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-thiopental" EXACT [ChemIDplus:]
synonym: "Penthiobarbital" EXACT [ChemIDplus:]
synonym: "Thiopentobarbitone" EXACT [ChemIDplus:]
synonym: "Thiopentobarbituric acid" EXACT [ChemIDplus:]
synonym: "Pentothiobarbital" EXACT [ChemIDplus:]
synonym: "Thiopentone" EXACT [ChemIDplus:]
synonym: "Thiopental" EXACT [KEGG COMPOUND:]
synonym: "C11H18N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(C)C1(CC)C(=O)NC(=S)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUJDSEJGGMCXSG-BAINRFMOCL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: ChEMBL:10841799 "PubMed citation"
xref: CiteXplore:2215478 "PubMed citation"
xref: ChEMBL:9171876 "PubMed citation"
xref: ChEMBL:6864729 "PubMed citation"
xref: ChEMBL:15857133 "PubMed citation"
xref: KEGG COMPOUND:C07521 "KEGG COMPOUND"
xref: ChemIDplus:76-75-5 "CAS Registry Number"
xref: Beilstein:209361 "Beilstein Registry Number"
xref: KEGG COMPOUND:76-75-5 "CAS Registry Number"
relationship: has_role CHEBI:35623
is_a: CHEBI:22693
relationship: has_functional_parent CHEBI:33202
relationship: has_role CHEBI:38877

[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" EXACT [NIST Chemistry WebBook:]
synonym: "1-methylphenobarbital" EXACT [NIST Chemistry WebBook:]
synonym: "5-ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [NIST Chemistry WebBook:]
synonym: "5-ethyl-1-methyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mephobarbital" EXACT [KEGG COMPOUND:]
synonym: "N-methylphenobarbital" EXACT [NIST Chemistry WebBook:]
synonym: "Mebaral" EXACT [ChemIDplus:]
synonym: "Mephobarbitone" EXACT [ChemIDplus:]
synonym: "5-Ethyl-1-methyl-5-phenyl-pyrimidine-2,4,6-trione" EXACT [ChEMBL:]
synonym: "C13H14N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(C(=O)NC(=O)N(C)C1=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALARQZQTBTVLJV-YHMJCDSICC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:115-38-8 "CAS Registry Number"
xref: ChemIDplus:115-38-8 "CAS Registry Number"
xref: Beilstein:256144 "Beilstein Registry Number"
xref: CiteXplore:3654008 "PubMed citation"
xref: Gmelin:282754 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:115-38-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07829 "KEGG COMPOUND"
xref: ChEMBL:6094812 "PubMed citation"
xref: ChEMBL:12873507 "PubMed citation"
is_a: CHEBI:22693

[Term]
id: CHEBI:28492
name: 5-methylbarbituric acid
alt_id: CHEBI:2093
alt_id: CHEBI:20606
def: "A barbiturate that has formula C5H6N2O3." []
synonym: "5-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [ChemIDplus:]
synonym: "5-methylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methylbarbituric acid" EXACT [ChemIDplus:]
synonym: "5-Methylbarbiturate" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC1C(=O)NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOMAEJQBTWAPAN-ZDKSUBDRCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2417-22-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05281 "KEGG COMPOUND"
xref: Beilstein:127336 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQIGOIONTHSZEA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03068 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRBUUDMCIOVDKY-UHFFFAOYAY" EXACT 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" EXACT [DrugBank:]
synonym: "Phenobarbituric Acid" EXACT [DrugBank:]
synonym: "phenobarbital" RELATED INN [ChemIDplus:]
synonym: "5-Phenyl-5-ethylbarbituric acid" EXACT [ChemIDplus:]
synonym: "Phenylethylbarbitursaeure" EXACT [ChEBI:]
synonym: "Phenobarbitone" EXACT [ChemIDplus:]
synonym: "Phenylaethylbarbitursaeure" EXACT [ChEBI:]
synonym: "Phenylethylbarbituric Acid" EXACT [DrugBank:]
synonym: "Luminal" EXACT BRAND_NAME [DrugBank:]
synonym: "5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [NIST Chemistry WebBook:]
synonym: "5-Ethyl-5-phenylbarbituric acid" EXACT [ChemIDplus:]
synonym: "Phenobarbital" EXACT [KEGG COMPOUND:]
synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylethylbarbiturate" EXACT [DrugBank:]
synonym: "5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione" RELATED [ChEMBL:]
synonym: "PHENYLETHYLMALONYLUREA" EXACT [ChEMBL:]
synonym: "5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione" EXACT [ChEMBL:]
synonym: "C12H12N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC1(C(=O)NC(=O)NC1=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDBREPKUVSBGFI-KGCNKATMCV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: Patent:US1025872 "Patent"
xref: NIST Chemistry WebBook:50-06-6 "CAS Registry Number"
xref: DrugBank:DB01174 "DrugBank"
xref: KEGG COMPOUND:50-06-6 "CAS Registry Number"
xref: Gmelin:336231 "Gmelin Registry Number"
xref: KEGG COMPOUND:C07434 "KEGG COMPOUND"
xref: Beilstein:233363 "Beilstein Registry Number"
xref: KEGG DRUG:D00506 "KEGG DRUG"
xref: ChemIDplus:50-06-6 "CAS Registry Number"
xref: ChEMBL:3735320 "PubMed citation"
xref: ChEMBL:2170646 "PubMed citation"
xref: ChEMBL:6737420 "PubMed citation"
xref: ChEMBL:1681105 "PubMed citation"
xref: ChEMBL:3783590 "PubMed citation"
xref: ChEMBL:3950919 "PubMed citation"
xref: ChEMBL:16139502 "PubMed citation"
xref: ChEMBL:1495012 "PubMed citation"
xref: ChEMBL:2724304 "PubMed citation"
xref: ChEMBL:2579237 "PubMed citation"
xref: ChEMBL:16793262 "PubMed citation"
xref: ChEMBL:9016327 "PubMed citation"
xref: ChEMBL:12873507 "PubMed citation"
xref: ChEMBL:1992141 "PubMed citation"
xref: ChEMBL:7799408 "PubMed citation"
xref: ChEMBL:16789751 "PubMed citation"
xref: ChEMBL:17870541 "PubMed citation"
xref: ChEMBL:8627613 "PubMed citation"
xref: ChEMBL:3820228 "PubMed citation"
xref: ChEMBL:3016269 "PubMed citation"
xref: ChEMBL:3783589 "PubMed citation"
xref: ChEMBL:3950916 "PubMed citation"
xref: ChEMBL:3336019 "PubMed citation"
xref: ChEMBL:12361404 "PubMed citation"
xref: ChEMBL:17300161 "PubMed citation"
xref: ChEMBL:2061925 "PubMed citation"
xref: ChEMBL:7205879 "PubMed citation"
xref: ChEMBL:10891117 "PubMed citation"
xref: ChEMBL:8035421 "PubMed citation"
xref: ChEMBL:7381857 "PubMed citation"
xref: ChEMBL:6864729 "PubMed citation"
xref: ChEMBL:3572984 "PubMed citation"
xref: ChEMBL:11311072 "PubMed citation"
xref: ChEMBL:10866370 "PubMed citation"
xref: ChEMBL:9544213 "PubMed citation"
xref: ChEMBL:17481896 "PubMed citation"
xref: ChEMBL:2296016 "PubMed citation"
xref: ChEMBL:7562939 "PubMed citation"
xref: ChEMBL:2308141 "PubMed citation"
xref: ChEMBL:2308142 "PubMed citation"
xref: ChEMBL:6716399 "PubMed citation"
xref: ChEMBL:17827020 "PubMed citation"
xref: ChEMBL:4032429 "PubMed citation"
xref: ChEMBL:8230125 "PubMed citation"
xref: ChEMBL:3599019 "PubMed citation"
xref: ChEMBL:15857133 "PubMed citation"
xref: ChEMBL:15324906 "PubMed citation"
xref: ChEMBL:8691481 "PubMed citation"
xref: ChEMBL:16190747 "PubMed citation"
xref: ChEMBL:8246220 "PubMed citation"
xref: ChEMBL:1875341 "PubMed citation"
relationship: has_role CHEBI:35623
relationship: has_role CHEBI:35717
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" EXACT INN [ChemIDplus:]
synonym: "Metohexital" EXACT INN [ChemIDplus:]
synonym: "(+-)-5-allyl-1-methyl-5-(1-methyl-2-pentynyl)barbituric acid" EXACT [ChemIDplus:]
synonym: "5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid" EXACT [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: "Methohexitone" EXACT [ChemIDplus:]
synonym: "Methohexital" RELATED INN [ChEBI:]
synonym: "5-Allyl-1-methyl-5-(1-methyl-pent-2-ynyl)-pyrimidine-2,4,6-trione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZXKDOXHBHYTKP-YAQRNVERCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:151-83-7 "CAS Registry Number"
xref: CiteXplore:3654008 "PubMed citation"
xref: ChEMBL:6864729 "PubMed citation"
xref: Beilstein:89964 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07844 "KEGG COMPOUND"
xref: KEGG COMPOUND:151-83-7 "CAS Registry Number"
is_a: CHEBI:22693
relationship: has_role CHEBI:38877

[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" EXACT [ChemIDplus:]
synonym: "5-allyl-5-isobutyl-2,4,6(1H,3H,5H)-pyrimidinetrione" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "butalbitalum" EXACT INN [ChemIDplus:]
synonym: "allylbarbituric acid" EXACT [ChemIDplus:]
synonym: "itobarbital" EXACT [ChemIDplus:]
synonym: "5-isobutyl-5-allylbarbituric acid" EXACT [ChEBI:]
synonym: "allylbarbital" EXACT [ChemIDplus:]
synonym: "butalbarbital" EXACT [ChemIDplus:]
synonym: "5-allyl-5-(2-methylpropyl)barbituric acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione" EXACT [ChEBI:]
synonym: "butalbital" RELATED INN [ChemIDplus:]
synonym: "tetrallobarbital" EXACT [ChemIDplus:]
synonym: "5-Allyl-5-isobutyl-pyrimidine-2,4,6-trione" EXACT [ChEMBL:]
synonym: "5-allyl-5-(2'-methyl-n-propyl) barbituric acid" EXACT [ChemIDplus:]
synonym: "5-allyl-5-isobutylbarbituric acid" EXACT [ChemIDplus:]
synonym: "C11H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZVHFVZFNXBMQJ-BAINRFMOCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77-26-9 "CAS Registry Number"
xref: Beilstein:202119 "Beilstein Registry Number"
xref: KEGG DRUG:D03182 "KEGG DRUG"
xref: ChEMBL:6864729 "PubMed citation"
xref: NIST Chemistry WebBook:77-26-9 "CAS Registry Number"
xref: DrugBank:DB00241 "DrugBank"
is_a: CHEBI:22693
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:35480

[Term]
id: CHEBI:16535
name: piperazine-2,5-dione
alt_id: CHEBI:305710
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: "piperazine-2,5-dione" EXACT [UniProt:]
synonym: "Glycine anhydride" EXACT [KEGG COMPOUND:]
synonym: "2,5-Piperazinedione" EXACT [KEGG COMPOUND:]
synonym: "2,5-Dioxopiperazine" EXACT [KEGG COMPOUND:]
synonym: "2,5-Diazacyclohexane-1,4-dione" EXACT [KEGG COMPOUND:]
synonym: "Diketopiperazine" EXACT [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CNC(=O)CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXRNXXXXHLBUKK-JYEHRPOACU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-57-0 "CAS Registry Number"
xref: Beilstein:112112 "Beilstein Registry Number"
xref: Gmelin:217756 "Gmelin Registry Number"
xref: ChemIDplus:106-57-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02777 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-57-0 "CAS Registry Number"
is_a: CHEBI:46846
is_a: CHEBI:36588

[Term]
id: CHEBI:8212
name: pimozide
alt_id: CHEBI:464141
def: "A heteroarylpiperidine that has formula C28H29F2N3O." []
synonym: "pimozida" EXACT INN [ChemIDplus:]
synonym: "Orap" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "pimozide" RELATED INN [ChemIDplus:]
synonym: "pimozide" EXACT [IUPHAR:]
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" EXACT BRAND_NAME [DrugBank:]
synonym: "pimozidum" EXACT INN [ChemIDplus:]
synonym: "Neoperidole" EXACT BRAND_NAME [DrugBank:]
synonym: "Pimozide" EXACT [KEGG COMPOUND:]
synonym: "Opiran" EXACT BRAND_NAME [DrugBank:]
synonym: "C28H29F2N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccc(cc1)C(CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVUQSNJEYSNKRX-VJSLDGLSCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2062-78-4 "CAS Registry Number"
xref: DrugBank:DB01100 "DrugBank"
xref: KEGG COMPOUND:C07566 "KEGG COMPOUND"
xref: KEGG DRUG:D00560 "KEGG DRUG"
xref: Beilstein:729089 "Beilstein Registry Number"
xref: ChemIDplus:2062-78-4 "CAS Registry Number"
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:35476
is_a: CHEBI:22715
is_a: CHEBI:36588
is_a: CHEBI:37143
is_a: CHEBI:48585

[Term]
id: CHEBI:8871
name: risperidone
alt_id: CHEBI:107714
def: "A 1,2-benzoxazole that has formula C23H27FN4O2." []
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" EXACT BRAND_NAME [DrugBank:]
synonym: "Rispolin" EXACT BRAND_NAME [DrugBank:]
synonym: "Sequinan" EXACT BRAND_NAME [DrugBank:]
synonym: "risperidone" EXACT [IUPHAR:]
synonym: "Risperdal" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "risperidonum" EXACT INN [ChemIDplus:]
synonym: "risperidona" EXACT INN [ChemIDplus:]
synonym: "Risperin" EXACT BRAND_NAME [DrugBank:]
synonym: "risperidone" RELATED INN [KEGG DRUG:]
synonym: "C23H27FN4O2" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAPZEAPATHNIPO-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Patent:US4804663 "Patent"
xref: KEGG DRUG:D00426 "KEGG DRUG"
xref: KEGG DRUG:106266-06-2 "CAS Registry Number"
xref: ChemIDplus:106266-06-2 "CAS Registry Number"
xref: Patent:EP196132 "Patent"
xref: Beilstein:4891881 "Beilstein Registry Number"
xref: DrugBank:DB00734 "DrugBank"
is_a: CHEBI:38932
is_a: CHEBI:37143
is_a: CHEBI:36588
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:37955
is_a: CHEBI:48585
is_a: CHEBI:51545

[Term]
id: CHEBI:9122
name: sertindole
alt_id: CHEBI:110813
def: "A phenylindole that has formula C24H26ClFN4O." []
synonym: "sertindole" RELATED INN [KEGG DRUG:]
synonym: "sertindolum" EXACT INN [ChemIDplus:]
synonym: "Sertindole" EXACT [KEGG COMPOUND:]
synonym: "Serlect" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "sertindol" EXACT INN [ChemIDplus:]
synonym: "SerLect" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "C24H26ClFN4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccc(cc1)-n1cc(C2CCN(CC2)CCN2CCNC2=O)c2cc(Cl)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZKLJWGUPQBVJQ-LELJVTLKCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5364890 "Beilstein Registry Number"
xref: ChemIDplus:106516-24-9 "CAS Registry Number"
xref: KEGG COMPOUND:106516-24-9 "CAS Registry Number"
xref: DrugBank:DB06144 "DrugBank"
xref: KEGG DRUG:D00561 "KEGG DRUG"
xref: KEGG COMPOUND:C07567 "KEGG COMPOUND"
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:37955
is_a: CHEBI:48559
is_a: CHEBI:37143
is_a: CHEBI:36683
is_a: CHEBI:36588
relationship: has_role CHEBI:35476
is_a: CHEBI:48585
is_a: CHEBI:55370

[Term]
id: CHEBI:44605
name: 8-oxoguanine
alt_id: CHEBI:44603
alt_id: CHEBI:29116
def: "A cyclic pseudoketone that has formula C5H3N5O2." []
synonym: "8-OXOGUANINE" EXACT [MSDchem:]
synonym: "2-amino-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H3N5O2" RELATED FORMULA [MSDchem:]
synonym: "Nc1nc2=NC(=O)N=c2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)/f/h10H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBKVUFQGVWHZIR-DBKROKPBCL" EXACT InChIKey [ChEBI:]
xref: MSDchem:OXG "MSDchem"
xref: ChemIDplus:82014-86-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16235
is_a: CHEBI:36588

[Term]
id: CHEBI:49040
name: ezetimibe
alt_id: CHEBI:275106
def: "An azetidine that has formula C24H21F2NO3." []
synonym: "Zetia" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "Ezetrol" EXACT BRAND_NAME [DrugBank:]
synonym: "C24H21F2NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]1([C@@H](CC[C@H](O)c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLNTVTPDXPETLC-XPWALMASBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:163222-33-1 "CAS Registry Number"
xref: KEGG DRUG:D01966 "KEGG DRUG"
xref: Beilstein:7981967 "Beilstein Registry Number"
xref: DrugBank:DB00973 "DrugBank"
is_a: CHEBI:38777
is_a: CHEBI:36588
is_a: CHEBI:37143
relationship: has_role CHEBI:35821
relationship: has_role CHEBI:35679
relationship: has_role CHEBI:35221

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSJALGZAHYXCKU-XWKXFZRBCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09907 "KEGG COMPOUND"
xref: KEGG COMPOUND:76193-60-7 "CAS Registry Number"
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-[(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDIPTJUHEOGXQC-SNVBAGLBBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09326 "KEGG COMPOUND"
xref: KEGG COMPOUND:77156-18-4 "CAS Registry Number"
is_a: CHEBI:49316
is_a: CHEBI:36588
is_a: CHEBI:49317

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWOCTFIJQXTYOK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:4552958 "Beilstein Registry Number"
xref: KEGG COMPOUND:77156-16-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09329 "KEGG COMPOUND"
is_a: CHEBI:49316
is_a: CHEBI:36588
is_a: CHEBI:49317

[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" EXACT [ChEBI:]
synonym: "C14H9Cl2N2O5P" RELATED FORMULA [ChemIDplus:]
synonym: "OP(O)(=O)Oc1ccc(Cl)cc1-c1nc(=O)c2cc(Cl)ccc2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXZONVAEGFOVSF-FJQWHNKCCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:147394-94-3 "CAS Registry Number"
is_a: CHEBI:36943
relationship: has_role CHEBI:51217
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" EXACT [UniProt:]
synonym: "2-amino-7,9-dihydro-1H-purine-6,8-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Hydroxyguanine" EXACT [ChEBI:]
synonym: "C5H5N5O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/f/h7,9-10H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLGFIVUFZRGQRP-ASSJIHEUCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5614-64-2 "CAS Registry Number"
is_a: CHEBI:36588
relationship: has_functional_parent CHEBI:16235

[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" EXACT [NIST Chemistry WebBook:]
synonym: "2-Mercapto-pyrimidin-4-ol" EXACT [ChEMBL:]
synonym: "2-Thio-2,4-(1H,3H)-pyrimidinedione" EXACT [ChemIDplus:]
synonym: "2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thioxo-2,3-dihydro-1H-pyrimidin-4-one" EXACT [ChEMBL:]
synonym: "C4H4N2OS" RELATED FORMULA [ChEBI:]
synonym: "O=c1cc[nH]c(=S)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEMGGZBWXRYJHK-JYEHRPOACM" EXACT InChIKey [ChEBI:]
xref: ChEMBL:7120285 "PubMed citation"
xref: CiteXplore:3654008 "PubMed citation"
xref: NIST Chemistry WebBook:141-90-2 "CAS Registry Number"
xref: Beilstein:112227 "Beilstein Registry Number"
xref: ChemIDplus:141-90-2 "CAS Registry Number"
xref: ChEMBL:8978847 "PubMed citation"
is_a: CHEBI:36588
is_a: CHEBI:50492
relationship: has_functional_parent CHEBI:17568

[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" EXACT [ChemIDplus:]
synonym: "MIT" RELATED [ChEBI:]
synonym: "2-Methyl-3(2H)-isothiazolone" EXACT [ChemIDplus:]
synonym: "2-methyl-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5NOS" RELATED FORMULA [ChEBI:]
synonym: "Cn1sccc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEGLCMHJXHIJLR-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2682-20-4 "CAS Registry Number"
xref: Beilstein:606203 "Beilstein Registry Number"
is_a: CHEBI:48902
is_a: CHEBI:36588
relationship: has_role CHEBI:51076
relationship: has_role CHEBI:33281

[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-1,2-thiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Chloro-2-methyl-4-isothiazolin-3-one" EXACT [ChemIDplus:]
synonym: "CMIT" EXACT [ChEBI:]
synonym: "C4H4ClNOS" RELATED FORMULA [ChEBI:]
synonym: "Cn1sc(Cl)cc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHNRXBZYEKSXIM-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1210149 "Beilstein Registry Number"
xref: ChemIDplus:26172-55-4 "CAS Registry Number"
is_a: CHEBI:36588
is_a: CHEBI:48902
relationship: has_role CHEBI:33281

[Term]
id: CHEBI:55370
name: imidazolidinone
def: "An imidazolidine containing one or more oxo groups." []
synonym: "imidazolidinones" EXACT [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:304451
alt_id: CHEBI:5773
alt_id: CHEBI:24625
def: "An imidazolidine-2,4-dione that has formula C3H4N2O2." []
synonym: "2,4-imidazolidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidazole-2,4(3H,5H)-dione" EXACT [ChemIDplus:]
synonym: "2,4(3H,5H)-imidazoledione" EXACT [NIST Chemistry WebBook:]
synonym: "Hydantoin" EXACT [KEGG COMPOUND:]
synonym: "Glycolylurea" EXACT [KEGG COMPOUND:]
synonym: "C3H4N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CNC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJRBRSLFGCUECM-NUMVZRSTCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:461-72-3 "CAS Registry Number"
xref: Beilstein:110598 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:461-72-3 "CAS Registry Number"
xref: Gmelin:101266 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05146 "KEGG COMPOUND"
xref: KEGG COMPOUND:461-72-3 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Dioxy-creatinine" EXACT [ChemIDplus:]
synonym: "N-Methylhydantoin" EXACT [KEGG COMPOUND:]
synonym: "N-Methylimidazolidine-2,4-dione" EXACT [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHYBFKMFHLPQPH-JSWHHWTPCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:616-04-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02565 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27612
is_a: CHEBI:24628

[Term]
id: CHEBI:24627
name: hydantoin-5-propionate
is_a: CHEBI:24628
relationship: has_functional_parent CHEBI:27612
relationship: is_conjugate_base_of CHEBI:28297

[Term]
id: CHEBI:28297
name: hydantoin-5-propionic acid
alt_id: CHEBI:24626
alt_id: CHEBI:5774
relationship: has_functional_parent CHEBI:27612
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 that has formula C5H6N2O4." []
synonym: "[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-5-Carboxymethylhydantoin" EXACT [KEGG COMPOUND:]
synonym: "L-5-carboxymethylhydantoin" EXACT [UniProt:]
synonym: "C5H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[C@@H]1NC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h6-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQQLZADYSWBCOX-KMQBRNHPDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03703 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27612

is_a: CHEBI:24628

[Term]
id: CHEBI:28909
name: rovrol
alt_id: CHEBI:24871
alt_id: CHEBI:8902
synonym: "3-(3,5-dichlorophenyl)-N-isopropyl-2,4-dioxoimidazolidine-1-carboxamide" EXACT [ChemIDplus:]
synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" EXACT [UM-BBD:]
synonym: "3-(3,5-dichlorophenyl)hydantoin-1-carboxylic acid isopropylamide" EXACT [ChemIDplus:]
synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxoimidazolidine-1-carboxamide" EXACT [IUPAC:]
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" EXACT [NIST Chemistry WebBook:]
synonym: "3-(3,5-dichlorophenyl)-N-(1-methylethyl)-2,4-dioxo-1-imidazolidinecarboxamide" EXACT [ChemIDplus:]
synonym: "Iprodione" EXACT [KEGG COMPOUND:]
synonym: "Rovrol" EXACT [KEGG COMPOUND:]
synonym: "CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONUFESLQCSAYKA-WYUMXYHSCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:895003 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:36734-19-7 "CAS Registry Number"
xref: ChemIDplus:36734-19-7 "CAS Registry Number"
xref: UM-BBD:c0635 "UM-BBD compID"
xref: KEGG COMPOUND:C11208 "KEGG COMPOUND"
xref: KEGG COMPOUND:36734-19-7 "CAS Registry Number"
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" EXACT [ChEMBL:]
synonym: "5,5-diphenylimidazolidine-2,4-dione" RELATED [ChEMBL:]
synonym: "5,5-Diphenyl-imidazolidine-2,4-dione" EXACT [ChEMBL:]
synonym: "DILANTIN" EXACT [ChEMBL:]
synonym: "PHENTYTOIN" EXACT [ChEMBL:]
synonym: "C15H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1NC(=O)C(N1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXOFVDLJLONNDW-XQMQJMAZCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:57-41-0 "CAS Registry Number"
xref: KEGG DRUG:D00512 "KEGG DRUG"
xref: KEGG COMPOUND:C07443 "KEGG COMPOUND"
xref: DrugBank:DB00252 "DrugBank"
xref: Beilstein:384532 "Beilstein Registry Number"
xref: CiteXplore:7602118 "PubMed citation"
xref: ChemIDplus:57-41-0 "CAS Registry Number"
is_a: CHEBI:24628

[Term]
id: CHEBI:7573
name: nilutamide
alt_id: CHEBI:349414
def: "An imidazolidinone that has formula C12H10F3N3O4." []
synonym: "nilutamidum" EXACT INN [ChemIDplus:]
synonym: "5,5-Dimethyl-3-(alpha,alpha,alpha-trifluoro-4-nitro-m-tolyl)hydantoin" EXACT [ChemIDplus:]
synonym: "Nilandron" EXACT BRAND_NAME [DrugBank:]
synonym: "Nilutamide" EXACT [KEGG COMPOUND:]
synonym: "5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "nilutamida" EXACT INN [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWXYUMMDTVBTOU-WYUMXYHSCQ" EXACT InChIKey [ChEBI:]
xref: Patent:US4097578 "Patent"
xref: Patent:DE2649925 "Patent"
xref: DrugBank:DB00665 "DrugBank"
xref: KEGG COMPOUND:C08164 "KEGG COMPOUND"
xref: Beilstein:841906 "Beilstein Registry Number"
xref: ChemIDplus:63612-50-0 "CAS Registry Number"
xref: KEGG COMPOUND:63612-50-0 "CAS Registry Number"
xref: KEGG DRUG:D00965 "KEGG DRUG"
is_a: CHEBI:37143
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35497
is_a: CHEBI:55370

[Term]
id: CHEBI:48574
name: phenylbutazone
alt_id: CHEBI:8091
alt_id: CHEBI:112417
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" EXACT [ChemIDplus:]
synonym: "phenylbutazone" RELATED INN [ChemIDplus:]
synonym: "phenylbutazonum" EXACT INN [ChemIDplus:]
synonym: "4-butyl-1,2-diphenylpyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylbutazon" EXACT [ChemIDplus:]
synonym: "fenilbutazona" EXACT INN [ChemIDplus:]
synonym: "3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine" EXACT [ChemIDplus:]
synonym: "Phenbutazone" EXACT [KEGG COMPOUND:]
synonym: "Phenylbutazone" EXACT [KEGG COMPOUND:]
synonym: "4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE" EXACT [MSDchem:]
synonym: "C19H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYMDGNCVAMGZFE-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
xref: KEGG DRUG:D00510 "KEGG DRUG"
xref: Beilstein:290080 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07440 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-33-9 "CAS Registry Number"
xref: MSDchem:P1Z "MSDchem"
is_a: CHEBI:36588
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35842
relationship: has_role CHEBI:49110
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "suxibuzonum" EXACT INN [ChemIDplus:]
synonym: "suxibuzone" RELATED INN [KEGG DRUG:]
synonym: "suxibuzona" EXACT INN [ChemIDplus:]
synonym: "C24H26N2O6" RELATED FORMULA [ChEBI:]
synonym: "CCCCC1(COC(=O)CCC(O)=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONWXNHPOAGOMTG-LELJVTLKCR" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01289 "KEGG DRUG"
xref: CiteXplore:3425858 "PubMed citation"
xref: KEGG DRUG:27470-51-5 "CAS Registry Number"
xref: Beilstein:904563 "Beilstein Registry Number"
xref: ChemIDplus:27470-51-5 "CAS Registry Number"
is_a: CHEBI:38312
is_a: CHEBI:36588
relationship: has_role CHEBI:50266

[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" EXACT [ChemIDplus:]
synonym: "dimethyl carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic acid, dimethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-5-3(4)6-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEJIGPNLZYLLBP-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:164288 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:616-38-6 "CAS Registry Number"
xref: ChemIDplus:616-38-6 "CAS Registry Number"
xref: Beilstein:635821 "Beilstein Registry Number"
is_a: CHEBI:36589
is_a: CHEBI:46722

[Term]
id: CHEBI:9233
name: spiperone
alt_id: CHEBI:104634
def: "A pseudoketone that has formula C23H26FN3O2." []
synonym: "espiperona" EXACT INN [ChemIDplus:]
synonym: "Spiropitan" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "spiperone" RELATED INN [ChemIDplus:]
synonym: "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-indol-3-yl]-1-piperidyl]ethyl]imidazolidin-2-one" RELATED [IUPHAR:]
synonym: "spiperonum" EXACT INN [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKGZKTPJOSAWFA-LNNLXFCOCR" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01051 "KEGG DRUG"
xref: KEGG DRUG:749-02-0 "CAS Registry Number"
xref: Beilstein:632204 "Beilstein Registry Number"
xref: ChemIDplus:749-02-0 "CAS Registry Number"
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:35476
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]" EXACT [IUPAC:]
synonym: "tetracarbonylnickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel carbonyl" EXACT [ChemIDplus:]
synonym: "Nickel tetracarbonyl" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CO.Ni/c4*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWDHUGLHGCVIEG-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:101586 "Gmelin Registry Number"
xref: ChemIDplus:13463-39-3 "CAS Registry Number"
xref: Beilstein:6122797 "Beilstein Registry Number"
xref: Gmelin:3135 "Gmelin Registry Number"
xref: MolBase:138 "MolBase"
xref: Beilstein:6711606 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:13463-39-3 "CAS Registry Number"
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]" EXACT [IUPAC:]
synonym: "pentacarbonyliron" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron pentacarbonyl" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5CO.Fe/c5*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYOFOKCECDGJBF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13463-40-6 "CAS Registry Number"
xref: ChemIDplus:13463-40-6 "CAS Registry Number"
xref: MolBase:49 "MolBase"
xref: Gmelin:3567 "Gmelin Registry Number"
xref: Gmelin:3568 "Gmelin Registry Number"
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]" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CO.Fe.2NO/c2*1-2;;2*1-2/q;;+2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQJKXWPSVXRALZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: MolBase:231 "MolBase"
xref: Gmelin:26982 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13682-74-1 "CAS Registry Number"
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)]" EXACT [ChEBI:]
synonym: "bis[tricarbonyl(eta(5)-cyclopentadienyl)molybdenum](Mo--Mo)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo(Mo(CO)3Cp)(CO)3Cp]" EXACT [MolBase:]
synonym: "[Mo(CO)3(Cp)]2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.6CO.2Mo/c2*1-2-4-5-3-1;6*1-2;;/h2*1-5H;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCUPBPUEWLTPMQ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1051867 "Gmelin Registry Number"
xref: MolBase:964 "MolBase"
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)](+)" EXACT [IUPAC:]
synonym: "[MoBr(CO)3Diars](+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H18As2.3CO.Br.Mo/h;;;;1h;/qm;;;;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTRLRFFPRVGCJC-GTGACGIGCJ" EXACT InChIKey [ChEBI:]
xref: MolBase:318 "MolBase"
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)]" EXACT [IUPAC:]
synonym: "[Mo(CO)Cp2]" EXACT [MolBase:]
synonym: "C11H10MoO" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Mo]123456789C%10C1C2C3C4%10.C5%11C6C7C8C9%11" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.CO.Mo/c2*1-2-4-5-3-1;1-2;/h2*1-5H;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLYDGJNFFWZAIS-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:51025 "Gmelin Registry Number"
xref: MolBase:938 "MolBase"
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]" EXACT [MolBase:]
synonym: "[Mo(CO)3(dien)]" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H13N3.3CO.Mo/c5-1-3-7-4-2-6;3*1-2;/h7H,1-6H2;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZQIVTVPYSGKIF-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MolBase:279 "MolBase"
xref: Gmelin:281041 "Gmelin Registry Number"
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]" EXACT [MolBase:]
synonym: "molybdenum hexacarbonyl" EXACT [NIST Chemistry WebBook:]
synonym: "C6MoO6" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CO.Mo/c6*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMKBZNSIJQWHJA-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13939-06-5 "CAS Registry Number"
xref: MolBase:2 "MolBase"
xref: Gmelin:562210 "Gmelin Registry Number"
xref: Gmelin:3798 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "hexacarbonylchromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cr(CO)6]" EXACT [MolBase:]
synonym: "chromium hexacarbonyl" EXACT [NIST Chemistry WebBook:]
synonym: "C6CrO6" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Cr](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CO.Cr/c6*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOTQLLUQLXWWDK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: MolBase:56 "MolBase"
xref: Gmelin:3976 "Gmelin Registry Number"
xref: ChemIDplus:13007-92-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:13007-92-6 "CAS Registry Number"
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-)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5CO.Cr/c5*1-2;/q;;;;;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYZBDLQHDRJCIB-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:328124 "Gmelin Registry Number"
xref: MolBase:365 "MolBase"
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-)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CO.Cr/c4*1-2;/q;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRYJBICFSWTMQV-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MolBase:364 "MolBase"
xref: Gmelin:1242881 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "tetracarbonylchromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr(CO)4" EXACT [IUPAC:]
synonym: "tetracarbonylchromium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4CrO4" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Cr](C#[O])(C#[O])C#[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CO.Cr/c4*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDRFORYLNWLITI-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:3160 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:56110-59-9 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "C4FeO4" RELATED FORMULA [ChEBI:]
synonym: "N#C[Fe--](C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CN.Fe/c4*1-2;/q;;;;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVDMRGAXKUNNSI-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:82666 "Gmelin Registry Number"
xref: MolBase:264 "MolBase"
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](-)" EXACT [MolBase:]
synonym: "C6O6V" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[V-](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CO.V/c6*1-2;/q;;;;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJSYZIBSVYVNAP-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:27710 "Gmelin Registry Number"
xref: ChemIDplus:20644-87-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:20644-87-5 "CAS Registry Number"
xref: MolBase:407 "MolBase"
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]" EXACT [MolBase:]
synonym: "vanadium carbonyl" EXACT [ChemIDplus:]
synonym: "hexacarbonylvanadium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium hexacarbonyl" EXACT [ChEBI:]
synonym: "C6O6V" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[V](C#[O])(C#[O])(C#[O])(C#[O])C#[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CO.V/c6*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVSRFQDQORQURQ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:3893 "Gmelin Registry Number"
xref: MolBase:274 "MolBase"
xref: ChemIDplus:20644-87-5 "CAS Registry Number"
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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Essigsaeureanhydrid" EXACT [ChEBI:]
synonym: "anhydride acetique" EXACT [ChEBI:]
synonym: "acetyl oxide" EXACT [ChemIDplus:]
synonym: "acetanhydride" EXACT [NIST Chemistry WebBook:]
synonym: "acetic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanoic anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "ethanoic anhydrate" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O3/c1-3(5)7-4(2)6/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFDIJRYMOXRFFG-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-24-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-24-7 "CAS Registry Number"
xref: Gmelin:26415 "Gmelin Registry Number"
xref: Beilstein:385737 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O3/c1-7(10)12-9(11)8-5-3-2-4-6-8/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXBNMPMLFONTPO-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2357699 "Beilstein Registry Number"
is_a: CHEBI:36631

[Term]
id: CHEBI:36657
name: formic anhydride
def: "An acyclic carboxylic anhydride that has formula C2H2O3." []
synonym: "formic acid anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "formic anhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OC([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O3/c3-1-5-2-4/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGGRCVDNFAQIKO-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1558-67-4 "CAS Registry Number"
xref: Gmelin:1041427 "Gmelin Registry Number"
xref: Beilstein:1901016 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "di-tert-butyl dicarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boc2O" EXACT [ChEBI:]
synonym: "bis(tert-butoxycarbonyl)oxide" EXACT [ChEBI:]
synonym: "BOC-anhydride" EXACT [ChemIDplus:]
synonym: "C10H18O5" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O5/c1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h1-6H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYHSDKLCOJIUFX-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1911173 "Beilstein Registry Number"
xref: ChemIDplus:24424-99-5 "CAS Registry Number"
is_a: CHEBI:36631
relationship: has_functional_parent CHEBI:48501

[Term]
id: CHEBI:48502
name: tert-butoxycarbonyl group
synonym: "Bu(t)OCO-" EXACT [JCBN:]
synonym: "t-Boc group" EXACT [ChEBI:]
synonym: "Me3C-OCO-" EXACT [JCBN:]
synonym: "Boc group" EXACT [ChEBI:]
synonym: "Boc" EXACT [JCBN:]
synonym: "t-butoxycarbonyl" EXACT [JCBN:]
synonym: "t-BuOCO-" EXACT [JCBN:]
synonym: "tert-butoxycarbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48500
is_a: CHEBI:33249
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:48501
name: dicarbonic acid
def: "A chalcocarbonic acid that has formula C2H2O5." []
synonym: "Pyrocarbonic acid" EXACT [ChemIDplus:]
synonym: "dicarbonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)OC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)/f/h3,5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFTFAPZRGNKQPU-URFANOEDCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:503-81-1 "CAS Registry Number"
xref: Beilstein:4957088 "Beilstein Registry Number"
is_a: CHEBI:36631
is_a: CHEBI:36961

[Term]
id: CHEBI:59051
name: diethyl pyrocarbonate
alt_id: CHEBI:4525
alt_id: CHEBI:184419
def: "The diethyl ester of dicarbonic acid." []
synonym: "Diethyl oxydiformate" EXACT [NIST Chemistry WebBook:]
synonym: "diethyl dicarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diethyl pyrocarbonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Pyrocarbonate d'ethyle" EXACT [NIST Chemistry WebBook:]
synonym: "Dicarbonic acid diethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Pyrocarbonic acid diethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Pyrokohlensaeure diaethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Ethyl pyrocarbonate" EXACT [NIST Chemistry WebBook:]
synonym: "Oxydiformic acid diethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Diethyl pyrocarbonate" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)OC(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFYPMLJYZAEMQB-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:602268 "Gmelin Registry Number"
xref: Beilstein:637031 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1609-47-8 "CAS Registry Number"
xref: KEGG COMPOUND:1609-47-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11592 "KEGG COMPOUND"
is_a: CHEBI:36631
relationship: has_functional_parent CHEBI:48501

[Term]
id: CHEBI:48002
name: ketene
def: "Carbonyl compounds where the C=O bond is conjugated to an alkylidene group." []
synonym: "ketenes" EXACT [ChEBI:]
synonym: "[*]C([*])=C=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:36586

[Term]
id: CHEBI:48003
name: ethenone
def: "A ketene that has formula C2H2O." []
synonym: "Keto-ethylene" EXACT [ChemIDplus:]
synonym: "Ketene" EXACT [ChemIDplus:]
synonym: "Ethylenone" EXACT [NIST Chemistry WebBook:]
synonym: "ethenone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbomethene" EXACT [ChemIDplus:]
synonym: "C2H2O" RELATED FORMULA [ChemIDplus:]
synonym: "C=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O/c1-2-3/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCGKOQOJPYTBIH-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:463-51-4 "CAS Registry Number"
xref: Beilstein:1098282 "Beilstein Registry Number"
xref: Gmelin:24996 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:463-51-4 "CAS Registry Number"
is_a: CHEBI:48002

[Term]
id: CHEBI:33308
name: carboxylic ester
alt_id: CHEBI:3408
alt_id: CHEBI:13204
alt_id: CHEBI:23028
def: "An ester of a carboxylic acid." []
synonym: "carboxylic acid esters" EXACT [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:]
xref: KEGG COMPOUND:C02391 "KEGG COMPOUND"
is_a: CHEBI:36586
is_a: CHEBI:35701

[Term]
id: CHEBI:25000
name: lactone
def: "A cyclic ester of a hydroxy carboxylic acid, 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" EXACT [IUPAC:]
synonym: "Laktone" EXACT [ChEBI:]
synonym: "lactones" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lacton" EXACT [ChEBI:]
synonym: "lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lakton" EXACT [ChEBI:]
synonym: "lactonas" EXACT [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: "A 2-chloro-4-carboxymethylenebut-2-en-1,4-olide that has formula C6H3ClO4." []
synonym: "cis-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [UniProt:]
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" EXACT [KEGG COMPOUND:]
synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C\\1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2+/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-VRVFJHGXDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1366698 "Beilstein Registry Number"
xref: KEGG COMPOUND:115793-61-8 "CAS Registry Number"
xref: KEGG COMPOUND:C04706 "KEGG COMPOUND"
xref: UM-BBD:c0293 "UM-BBD compID"
relationship: has_functional_parent CHEBI:18371
is_a: CHEBI:38122

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: "A 2-chloro-4-carboxymethylenebut-2-en-1,4-olide that has formula C6H3ClO4." []
synonym: "trans-2-chloro-4-carboxymethylenebut-2-en-1,4-olide" EXACT [UniProt:]
synonym: "(2Z)-(4-chloro-5-oxofuran-2(5H)-ylidene)acetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2-Chlorodienelactone" EXACT [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" EXACT [ChEBI:]
synonym: "C6H3ClO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C1OC(=O)C(Cl)=C/1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/b3-2-/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-ZHJZXZFFDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:22752-93-8 "CAS Registry Number"
xref: KEGG COMPOUND:C04729 "KEGG COMPOUND"
xref: ChEBI:c0291 "UM-BBD compID"
relationship: has_functional_parent CHEBI:38107
is_a: CHEBI:38122

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: "1,5-lactone" EXACT [ChEBI:]
synonym: "delta-lactona" EXACT [ChEBI:]
synonym: "delta-lactonas" EXACT [ChEBI:]
synonym: "delta-lactones" EXACT [ChEBI:]
synonym: "delta-lactone" EXACT [ChEBI:]
synonym: "1,5-lactones" EXACT [ChEBI:]
is_a: CHEBI:25000

[Term]
id: CHEBI:16545
name: 5-valerolactone
alt_id: CHEBI:2127
alt_id: CHEBI:589849
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" EXACT [KEGG COMPOUND:]
synonym: "5-Valerolactone" EXACT [KEGG COMPOUND:]
synonym: "5-valerolactone" EXACT [UniProt:]
synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZJPLYNZGCXSJM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:542-28-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02240 "KEGG COMPOUND"
xref: KEGG COMPOUND:542-28-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXRMSBLBSHJLGO-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:120056 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02108 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXRMSBLBSHJLGO-GMSGAONNBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3824 "Beilstein Registry Number"
is_a: CHEBI:488

[Term]
id: CHEBI:37581
name: gamma-lactone
alt_id: CHEBI:13194
alt_id: CHEBI:541
alt_id: CHEBI:18937
alt_id: CHEBI:22971
synonym: "gamma-lactona" EXACT [ChEBI:]
synonym: "gamma-lactones" EXACT [ChEBI:]
synonym: "gamma-Laktone" EXACT [ChEBI:]
synonym: "gamma-lactonas" EXACT [ChEBI:]
synonym: "a 1,4-lactone" EXACT [UniProt:]
synonym: "1,4-Lactone" EXACT [KEGG COMPOUND:]
synonym: "1,4-lactones" EXACT [ChEBI:]
synonym: "butyrolactones" EXACT [ChEBI:]
is_a: CHEBI:25000

[Term]
id: CHEBI:36437
name: angelica lactone
synonym: "angelica lactone" EXACT [ChemIDplus:]
synonym: "5-methylfuran-2-one" EXACT [ChemIDplus:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1333-38-6 "CAS Registry Number"
is_a: CHEBI:37581

[Term]
id: CHEBI:36433
name: alpha-angelica lactone
alt_id: CHEBI:589848
def: "An angelica lactone that has formula C5H6O2." []
synonym: "4-hydroxypent-3-enoic acid lactone" EXACT [ChemIDplus:]
synonym: "alpha-angelicalactone" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-pentenoic acid gamma-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-angelica lactone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-methyl-beta,gamma-crotonolactone" EXACT [NIST Chemistry WebBook:]
synonym: "5-methyl-2(3H)-furanone" EXACT [NIST Chemistry WebBook:]
synonym: "5-methylfuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(2)-angelica lactone" EXACT [NIST Chemistry WebBook:]
synonym: "beta,gamma-angelica lactone" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Angelicalacton" EXACT [ChEBI:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOTQFLOTGBBMEX-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:591-12-8 "CAS Registry Number"
xref: ChemIDplus:591-12-8 "CAS Registry Number"
xref: Beilstein:108394 "Beilstein Registry Number"
xref: Gmelin:719829 "Gmelin Registry Number"
is_a: CHEBI:36437
relationship: is_tautomer_of CHEBI:36436
relationship: has_functional_parent CHEBI:38120
is_a: CHEBI:50523

[Term]
id: CHEBI:36436
name: beta-angelica lactone
alt_id: CHEBI:172059
def: "An angelica lactone that has formula C5H6O2." []
synonym: "2-penten-4-olide" EXACT [ChemIDplus:]
synonym: "Delta(1)-angelica lactone" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Angelicalacton" EXACT [ChEBI:]
synonym: "beta-angelicalactone" EXACT [ChEBI:]
synonym: "alpha,beta-angelica lactone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-methyl-alpha,beta-crotonolactone" EXACT [NIST Chemistry WebBook:]
synonym: "5-methyl-2(5H)-furanone" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxy-2-pentenoic acid gamma-lactone" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "CC1OC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGLUXFNVVSVEET-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:591-11-7 "CAS Registry Number"
xref: Gmelin:1217804 "Gmelin Registry Number"
xref: Beilstein:108058 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:591-11-7 "CAS Registry Number"
is_a: CHEBI:36437
relationship: is_tautomer_of CHEBI:36433
relationship: has_functional_parent CHEBI:38118
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGLUXFNVVSVEET-SCSAIBSYBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4657447 "Beilstein Registry Number"
xref: Beilstein:4291217 "Beilstein Registry Number"
is_a: CHEBI:36436
relationship: is_enantiomer_of CHEBI:36444

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGLUXFNVVSVEET-BYPYZUCNBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4291218 "Beilstein Registry Number"
xref: Beilstein:4291219 "Beilstein Registry Number"
is_a: CHEBI:36436
relationship: is_enantiomer_of CHEBI:36443

[Term]
id: CHEBI:38085
name: phthalide
is_a: CHEBI:37581
is_a: CHEBI:38831

[Term]
id: CHEBI:1458
name: (Z)-3-butylidene-7-hydroxyphthalide
synonym: "(3Z)-3-butylidene-7-hydroxy-2-benzofuran-1(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one" EXACT [ChEBI:]
synonym: "3-Butylidene-7-hydroxyphthalide" EXACT [KEGG COMPOUND:]
synonym: "C12H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC\\C=C1/OC(=O)c2c(O)cccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLFDJKJEYMKLJX-YFHOEESVBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3544588 "Beilstein Registry Number"
xref: KEGG COMPOUND:93236-67-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09921 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:38085

[Term]
id: CHEBI:34914
name: phenolphthalein
is_a: CHEBI:33853
relationship: has_functional_parent CHEBI:38085

[Term]
id: CHEBI:47617
name: 4,5,6,7-tetrachlorophthalide
relationship: has_functional_parent CHEBI:38085
is_a: CHEBI:36683

[Term]
id: CHEBI:36439
name: alpha'-angelica lactone
alt_id: CHEBI:250998
def: "A gamma-lactone that has formula C5H6O2." []
synonym: "dihydro-5-methylenefuran-2(3H)-one" EXACT [ChemIDplus:]
synonym: "gamma-methylene-gamma-butyrolactone" EXACT [NIST Chemistry WebBook:]
synonym: "5-methylenedihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "C=C1CCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-4-2-3-5(6)7-4/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIFBVNDLLGPEKT-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10008-73-8 "CAS Registry Number"
xref: Beilstein:1560870 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:10008-73-8 "CAS Registry Number"
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: "dehydro-D-arabinono-1,4-lactone" EXACT [UniProt:]
synonym: "C5H6O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(=O)C(O)=C1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZZCUOFIHGPKAK-UWTATZPHBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:82335 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06316 "KEGG COMPOUND"
is_a: CHEBI:37581


[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" EXACT [ChEBI:]
synonym: "2-phenyl-4-ethoxymethylene-5-oxazolone" EXACT [ChEBI:]
synonym: "phOx" EXACT [ChEBI:]
synonym: "phenyl Ox" EXACT [ChEBI:]
synonym: "oxazolone" EXACT [ChEBI:]
synonym: "4-(ethoxymethylene)-2-phenyl-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenyl-oxazolone" EXACT [ChEBI:]
synonym: "4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one" EXACT [ChemIDplus:]
synonym: "C12H11NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJHPCNCNNSSLPL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12176098 "PubMed citation"
xref: CiteXplore:19647056 "PubMed citation"
xref: CiteXplore:1447476 "PubMed citation"
xref: CiteXplore:17163956 "PubMed citation"
xref: CiteXplore:15328335 "PubMed citation"
xref: ChemIDplus:15646-46-5 "CAS Registry Number"
xref: Beilstein:163055 "Beilstein Registry Number"
xref: CiteXplore:6689303 "PubMed citation"
xref: CiteXplore:90089 "PubMed citation"
xref: CiteXplore:6454743 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "C10H9NO4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OCC)=C1N=C(OC1=O)c1ccco1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO4/c1-2-13-6-7-10(12)15-9(11-7)8-4-3-5-14-8/h3-6H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBUXYCJTSXXWBJ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:80589-23-7 "CAS Registry Number"
xref: CiteXplore:6689303 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMARVJHNAZOGEK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:90089 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "4-(ethoxymethylene)-2-[(E)-2-phenylvinyl]-1,3-oxazol-5(4H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "styryloxazolone" EXACT [ChEBI:]
synonym: "C14H13NO3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(OCC)=C1N=C(OC1=O)\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,12-10u" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHMVMWDNUHCKQY-BQQSJPJRBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:94271-08-6 "CAS Registry Number"
xref: Beilstein:21087 "Beilstein Registry Number"
xref: CiteXplore:6689303 "PubMed citation"
is_a: CHEBI:46812
is_a: CHEBI:37581

[Term]
id: CHEBI:22950
name: butan-4-olide
synonym: "butan-4-olides" EXACT [ChEBI:]
is_a: CHEBI:37581
is_a: CHEBI:47016

[Term]
id: CHEBI:42639
name: gamma-butyrolactone
alt_id: CHEBI:18871
alt_id: CHEBI:42636
alt_id: CHEBI:257846
def: "A butan-4-olide that has formula C4H6O2." []
synonym: "Butyrolactone" EXACT [UM-BBD:]
synonym: "4-Butyrolactone" EXACT [UM-BBD:]
synonym: "dihydro-2(3H)-furanone" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Butanolide" EXACT [UM-BBD:]
synonym: "4-Hydroxybutyric acid lactone" EXACT [UM-BBD:]
synonym: "4-Deoxytetronic acid" EXACT [UM-BBD:]
synonym: "gamma-hydroxybutyrolactone" EXACT [NIST Chemistry WebBook:]
synonym: "dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-butanolide" EXACT [UM-BBD:]
synonym: "gamma-hydroxybutyric acid lactone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-butanolactone" EXACT [NIST Chemistry WebBook:]
synonym: "GAMMA-BUTYROLACTONE" EXACT [MSDchem:]
synonym: "C4H6O2" RELATED FORMULA [UM-BBD:]
synonym: "O=C1CCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEJRWHAVMIAJKC-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01770 "KEGG COMPOUND"
xref: ChEBI:c0033 "UM-BBD compID"
xref: ChemIDplus:96-48-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:96-48-0 "CAS Registry Number"
xref: MSDchem:GBL "MSDchem"
is_a: CHEBI:22950

[Term]
id: CHEBI:37394
name: podorhizol
alt_id: CHEBI:582726
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNWCWBJEKCTIML-PNHOKKKMBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59366-91-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:42639
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IETDTZKBVWFSKR-XYEVPOBGBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10876 "KEGG COMPOUND"
xref: KEGG COMPOUND:17187-73-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:37394
is_a: CHEBI:22798

[Term]
id: CHEBI:17289
name: homoserine lactone
alt_id: CHEBI:19468
alt_id: CHEBI:1017
alt_id: CHEBI:30656
alt_id: CHEBI:11522
def: "A butan-4-olide that has formula C4H7NO2." []
synonym: "alpha-amino-gamma-butyrolactone" EXACT [ChEBI:]
synonym: "3-amino-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminobutan-4-olide" EXACT [KEGG COMPOUND:]
synonym: "Hsl" EXACT [IUPAC:]
synonym: "homoserine lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC1CCOC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02926 "KEGG COMPOUND"
xref: ChemIDplus:1192-20-7 "CAS Registry Number"
xref: Beilstein:80584 "Beilstein Registry Number"

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-VKHMYHEABI" EXACT InChIKey [ChEBI:]
xref: Beilstein:80585 "Beilstein Registry Number"
is_a: CHEBI:17289
relationship: is_enantiomer_of CHEBI:30655

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJPWUUJVYOJNMH-GSVOUGTGBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:80586 "Beilstein Registry Number"
is_a: CHEBI:17289
relationship: is_enantiomer_of CHEBI:30657
relationship: is_conjugate_base_of CHEBI:58633

[Term]
id: CHEBI:55474
name: N-acyl-L-homoserine lactone
def: "A homoserine lactone having L-configuration and an unspecified N-acyl substituent." []
synonym: "(3R)-3-alkanmido-4,5-dihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acyl-L-homoserine lactones" EXACT [ChEBI:]
synonym: "C5H6NO3R" RELATED FORMULA [ChEBI:]
synonym: "[*]C(=O)N[C@@H]1CCOC1=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C18049 "KEGG COMPOUND"
is_a: CHEBI:17289

[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-Butyrylhomoserine lactone" EXACT [LIPID MAPS:]
synonym: "N-Butyryl-L-homoserine lactone" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/t6-/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFFNZZXXTGXBOG-QMSJHPLEDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:8833344 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA08030002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11837 "KEGG COMPOUND"
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-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H29NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WILLZMOKUUPJSL-SXJRISRVDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55474

[Term]
id: CHEBI:56080
name: N-(3-oxododecanoyl)-L-homoserine lactone
def: "An N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent." []
synonym: "3-oxo-N-[(3R)-2-oxotetrahydrofuran-3-yl]dodecanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H27NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHSRRHGYXQCRPU-SXJRISRVDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:10372104 "Beilstein Registry Number"
is_a: CHEBI:55474

[Term]
id: CHEBI:27908
name: 4,5-dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one
alt_id: CHEBI:20268
alt_id: CHEBI:1745
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:86186 "Beilstein Registry Number"
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:]
xref: Beilstein:86192 "Beilstein Registry Number"
is_a: CHEBI:39460

[Term]
id: CHEBI:39458
name: (+)-isopilocarpine
alt_id: CHEBI:246559
def: "An isopilocarpine that has formula C11H16N2O2." []
synonym: "beta-pilocarpine" EXACT [ChemIDplus:]
synonym: "3-isopilocarpine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-WCBMZHEXBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:531-35-1 "CAS Registry Number"
xref: Beilstein:86188 "Beilstein Registry Number"
is_a: CHEBI:39459
relationship: is_enantiomer_of CHEBI:39461

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-SCZZXKLOBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:86189 "Beilstein Registry Number"
is_a: CHEBI:39459
relationship: is_enantiomer_of CHEBI:39458

[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:]
xref: Beilstein:86191 "Beilstein Registry Number"
is_a: CHEBI:39460

[Term]
id: CHEBI:8207
name: (+)-pilocarpine
alt_id: CHEBI:114406
def: "A pilocarpine that has formula C11H16N2O2." []
synonym: "(3S,4R)-3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Pilocarpine" EXACT [KEGG COMPOUND:]
synonym: "C11H16N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1[C@H](COC1=O)Cc1cncn1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-WPRPVWTQBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:86187 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07474 "KEGG COMPOUND"
xref: KEGG COMPOUND:92-13-7 "CAS Registry Number"
xref: ChemIDplus:92-13-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:92-13-7 "CAS Registry Number"
relationship: has_role CHEBI:39456
is_a: CHEBI:39462
relationship: is_enantiomer_of CHEBI:39464

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHFTSOMWOSFHM-PSASIEDQBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:86190 "Beilstein Registry Number"
is_a: CHEBI:39462
relationship: is_enantiomer_of CHEBI:8207

[Term]
id: CHEBI:48569
name: gamma-valerolactone
alt_id: CHEBI:422422
def: "A butan-4-olide that has formula C5H8O2." []
synonym: "dihydro-5-methyl-2(3H)-furanone," EXACT [NIST Chemistry WebBook:]
synonym: "gamma-Pentalactone" EXACT [ChemIDplus:]
synonym: "4-Hydroxypentanoic acid lactone" EXACT [ChemIDplus:]
synonym: "gamma-Pentanolactone" EXACT [NIST Chemistry WebBook:]
synonym: "5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methyl-gamma-butyrolactone" EXACT [NIST Chemistry WebBook:]
synonym: "4-Pentanolide" EXACT [ChemIDplus:]
synonym: "4-Methyl-4-hydroxybutanoic acid lactone" EXACT [ChemIDplus:]
synonym: "4-Valerolactone" EXACT [ChemIDplus:]
synonym: "4-Hydroxyvaleric acid lactone" EXACT [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1CCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAEKPEKOJKCEMS-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-29-2 "CAS Registry Number"
xref: Beilstein:80420 "Beilstein Registry Number"
is_a: CHEBI:22950
relationship: has_role CHEBI:35617

[Term]
id: CHEBI:48570
name: (R)-gamma-valerolactone
def: "A gamma-valerolactone that has formula C5H8O2." []
synonym: "(+)-(R)-gamma-valerolactone" EXACT [ChEBI:]
synonym: "(+)-(R)-5-methyl-2-oxotetrahydrofuran" EXACT [ChEBI:]
synonym: "(+)-gamma-valerolactone" EXACT [ChEBI:]
synonym: "(R)-(+)-gamma-valerolactone" EXACT [ChEBI:]
synonym: "(5R)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAEKPEKOJKCEMS-SCSAIBSYBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3648300 "Beilstein Registry Number"
xref: Beilstein:4655990 "Beilstein Registry Number"
is_a: CHEBI:48569
relationship: is_enantiomer_of CHEBI:48571

[Term]
id: CHEBI:48571
name: (S)-gamma-valerolactone
def: "A gamma-valerolactone that has formula C5H8O2." []
synonym: "(-)-(S)-gamma-valerolactone" EXACT [ChEBI:]
synonym: "(-)-gamma-valerolactone" EXACT [ChEBI:]
synonym: "(S)-(-)-gamma-valerolactone" EXACT [ChEBI:]
synonym: "(-)-(S)-5-methyl-2-oxotetrahydrofuran" EXACT [ChEBI:]
synonym: "(5S)-5-methyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAEKPEKOJKCEMS-BYPYZUCNBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:80421 "Beilstein Registry Number"
xref: Beilstein:3536337 "Beilstein Registry Number"
is_a: CHEBI:48569
relationship: is_enantiomer_of CHEBI:48570

[Term]
id: CHEBI:58985
name: bihapten 1
alt_id: CHEBI:167771
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKCQGHHJJUEPFL-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:5585807 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKFJRRMYWGERCT-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5597801 "Beilstein Registry Number"
xref: ChEMBL:3806592 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "alpha-Methylene butyrolactone" EXACT [ChemIDplus:]
synonym: "Tulipalin A" EXACT [NIST Chemistry WebBook:]
synonym: "3-Methylenedihydro-2(3H)-furanone" EXACT [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "C=C1CCOC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSLDEZOOOSBFGP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:547-65-9 "CAS Registry Number"
xref: Gmelin:746139 "Gmelin Registry Number"
xref: Beilstein:107939 "Beilstein Registry Number"
xref: CiteXplore:6476889 "PubMed citation"
xref: NIST Chemistry WebBook:547-65-9 "CAS Registry Number"
is_a: CHEBI:22950
relationship: has_role CHEBI:55324
relationship: has_role CHEBI:49201

[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: "C7H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(=C)C(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O2/c1-5-4-7(2,3)9-6(5)8/h1,4H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYSDNLZCJQMZCZ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChEBI:29043-97-8 "CAS Registry Number"
xref: CiteXplore:8075361 "PubMed citation"
xref: Beilstein:107523 "Beilstein Registry Number"
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: "C7H11ClO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CCl)C(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11ClO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLVKYJOAQOPROP-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
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)-5,5-dimethyldihydrofuran-2(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11BrO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CBr)C(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11BrO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUROMRVYVGXTOD-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
is_a: CHEBI:22950
is_a: CHEBI:37141

[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-2-oxotetrahydrofuran-3-yl)methyl thiocyanate" EXACT [ChEBI:]
synonym: "C8H11NO2S" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CSC#N)C(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO2S/c1-8(2)3-6(4-12-5-9)7(10)11-8/h6H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRZWOCZJEJQMDT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8075361 "PubMed citation"
is_a: CHEBI:22950
is_a: CHEBI:26955

[Term]
id: CHEBI:50523
name: butenolide
alt_id: CHEBI:38121
alt_id: CHEBI:22960
synonym: "butenolides" EXACT [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:8585
alt_id: CHEBI:20447
def: "A butenolide that has formula C5H4O2." []
synonym: "5-methylenefuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methylene-2(5H)-furanone" EXACT [NIST Chemistry WebBook:]
synonym: "Protoanemonin" EXACT [KEGG COMPOUND:]
synonym: "cis-4-Methylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:]
synonym: "4-Methylenebut-2-en-4-olide" EXACT [KEGG COMPOUND:]
synonym: "C5H4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=C1OC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNYZJZKPGHQTJR-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:105670 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-28-1 "CAS Registry Number"
xref: ChemIDplus:108-28-1 "CAS Registry Number"
xref: KEGG COMPOUND:108-28-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07090 "KEGG COMPOUND"
xref: UM-BBD:c0298 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-QDQILVOLCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3111 "Beilstein Registry Number"
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C6H4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)\\C=C1OC(=O)C=C\\1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3+/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-YANGYFCFDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3649017 "Beilstein Registry Number"
xref: UM-BBD:c0299 "UM-BBD compID"
xref: ChemIDplus:3374-46-7 "CAS Registry Number"
xref: KEGG COMPOUND:3374-46-7 "CAS Registry Number"
xref: KEGG COMPOUND:C04431 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFXPGXAZMFWNH-OKNCDVIEDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1364582 "Beilstein Registry Number"
xref: UM-BBD:c0146 "UM-BBD compID"
xref: KEGG COMPOUND:C12838 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADSGHWJRPOXXTD-FZOZFQFYCB" EXACT 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
alt_id: CHEBI:384661
def: "A butenolide that has formula C4H4O2." []
synonym: "2-butenolide" EXACT [ChemIDplus:]
synonym: "2-oxo-2,5-dihydrofuran" EXACT [NIST Chemistry WebBook:]
synonym: "butenolide" RELATED [ChemIDplus:]
synonym: "2-buten-4-olide" EXACT [ChemIDplus:]
synonym: "4-hydroxy-2-butenoic acid lactone" EXACT [NIST Chemistry WebBook:]
synonym: "furan-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(5H)-furanone" EXACT [NIST Chemistry WebBook:]
synonym: "alpha,beta-crotonolactone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-hydroxycrotonic acid lactone" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-crotonolactone" EXACT [NIST Chemistry WebBook:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1OCC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIHAEDVKXSOUAT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:497-23-4 "CAS Registry Number"
xref: ChemIDplus:497-23-4 "CAS Registry Number"
xref: Beilstein:383585 "Beilstein Registry Number"
xref: Gmelin:773828 "Gmelin Registry Number"
relationship: is_tautomer_of CHEBI:38120
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" EXACT [NIST Chemistry WebBook:]
synonym: "2-oxo-2,3-dihydrofuran" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-furanone" EXACT [NIST Chemistry WebBook:]
synonym: "2-furanone" RELATED [NIST Chemistry WebBook:]
synonym: "alpha-crotonolactone" EXACT [NIST Chemistry WebBook:]
synonym: "beta,gamma-crotonolactone" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxy-3-butenoic acid gamma-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "C4H4O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1CC=CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHDGNLCLDBVESU-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20825-71-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:20825-71-2 "CAS Registry Number"
xref: Beilstein:1362 "Beilstein Registry Number"
relationship: is_tautomer_of CHEBI:38118
is_a: CHEBI:50523

[Term]
id: CHEBI:22669
name: aspulvinone
synonym: "aspulvinones" EXACT [ChEBI:]
relationship: has_role CHEBI:26130
is_a: CHEBI:50523

[Term]
id: CHEBI:17704
name: aspulvinone E
alt_id: CHEBI:13863
alt_id: CHEBI:22666
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNNVVTQUWNGKPH-ZROIWOOFBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02006 "KEGG COMPOUND"
xref: KEGG COMPOUND:49637-60-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFDYHAWYVIBCDT-OYKKKHCWBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:57744-69-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02008 "KEGG COMPOUND"
is_a: CHEBI:22669

[Term]
id: CHEBI:8887
name: rofecoxib
alt_id: CHEBI:121697
def: "A butenolide that has formula C17H14O4S." []
synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenylfuran-2(5H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ceoxx" EXACT [ChemIDplus:]
synonym: "3-phenyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone" EXACT [ChemIDplus:]
synonym: "4-[4-(methylsulfonyl)phenyl]-3-phenyl-2(5H)-furanone" EXACT [ChemIDplus:]
synonym: "Rofecoxib" EXACT [KEGG COMPOUND:]
synonym: "Vioxx" EXACT [ChemIDplus:]
synonym: "C17H14O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZJQGNCSTQAWON-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:8269007 "Beilstein Registry Number"
xref: ChemIDplus:162011-90-7 "CAS Registry Number"
xref: KEGG COMPOUND:162011-90-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07590 "KEGG COMPOUND"
is_a: CHEBI:35850
is_a: CHEBI:50523

[Term]
id: CHEBI:608629
name: (5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one
alt_id: CHEBI:43473
is_a: CHEBI:50523

[Term]
id: CHEBI:434571
name: (5Z)-3-(4-chlorophenyl)-4-hydroxy-5-(naphthalen-1-ylmethylidene)furan-2(5H)-one
alt_id: CHEBI:47186
is_a: CHEBI:50523
is_a: CHEBI:36683
is_a: CHEBI:25477

[Term]
id: CHEBI:26766
name: steroid lactone
synonym: "steroid lactones" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXOHOSHERMSUCD-YQMMVUDVBN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXOHOSHERMSUCD-XBRYSSHXBP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22934

[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" EXACT [ChemIDplus:]
synonym: "Bufotalidin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVKPTWJPKVSGJB-IPTZTYHUBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:56259 "Beilstein Registry Number"
xref: ChemIDplus:465-90-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:20661
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCSLTSSPIJWEJN-UVOXVOIDBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13289-18-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08868 "KEGG COMPOUND"
xref: KEGG COMPOUND:13289-18-4 "CAS Registry Number"
is_a: CHEBI:35319
relationship: has_functional_parent CHEBI:38344
is_a: CHEBI:26547

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXOHOSHERMSUCD-SIEHIEJTBD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22934

[Term]
id: CHEBI:37417
name: scillirosidin
synonym: "6beta-acetoxy-3beta,8alpha,14-trihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H34O7" RELATED FORMULA [ChemIDplus:]
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@@]21C)OC(C)=O)c1ccc(=O)oc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C27H36O6/c1-16(28)33-21-14-26(4)22(24(2)10-7-18(29)13-20(21)24)9-11-25(3)19(8-12-27(25,26)31)17-5-6-23(30)32-15-17/h5-6,13,15,18-19,21-22,29,31H,7-12,14H2,1-4H3/t18-,19+,21+,22+,24-,25+,26+,27+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZQJHFOODDAZNV-RKIKRYHGBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:507-59-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:22934

[Term]
id: CHEBI:28332
name: scilliroside
alt_id: CHEBI:9052
alt_id: CHEBI:26609
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAXLKOUOBYJMHS-QNBHOGDNBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:507-60-8 "CAS Registry Number"
xref: KEGG COMPOUND:507-60-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08880 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37417
relationship: has_role CHEBI:33288
is_a: CHEBI:22798

[Term]
id: CHEBI:38248
name: scillarenin
def: "A 14beta-hydroxy steroid that has formula C24H32O4." []
synonym: "beta-Scillarenin" EXACT [ChemIDplus:]
synonym: "Cardiogenin" EXACT [ChemIDplus:]
synonym: "3beta,14-dihydroxybufa-4,20,22-trienolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Scillarenin A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVUOVMIMOCJILI-KFZANIOBBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:465-22-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:22934
is_a: CHEBI:36836
is_a: CHEBI:36862

[Term]
id: CHEBI:27831
name: scillaren A
alt_id: CHEBI:9051
alt_id: CHEBI:26608
def: "A O-glycosylglycoside that has formula C36H52O13." []
synonym: "Glucoproscillaridin A" EXACT [ChEBI:]
synonym: "3beta-(6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyloxy)-14-hydroxybufa-4,20,22-trienolide" EXACT [ChEBI:]
synonym: "Transvaalin" EXACT [ChemIDplus:]
synonym: "Scillaren A" EXACT [KEGG COMPOUND:]
synonym: "Scillarenin 3-O-glucosylrhamnoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXJOCELNFPGKIV-ARHXXGKOBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:124-99-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08879 "KEGG COMPOUND"
is_a: CHEBI:35319
relationship: has_functional_parent CHEBI:38248

[Term]
id: CHEBI:517248
name: bufalin
def: "A bufan-20,22-dienolide having hydroxy substituents at the 5beta- and 14beta-positions." []
synonym: "3beta,14beta-dihydroxy-5beta-bufa-20,22-dienolide" EXACT [LIPID MAPS:]
synonym: "3-beta,14-Dihydroxy-5-beta-bufa-20,22-dienolide" EXACT [ChemIDplus:]
synonym: "3,14-Dihydroxy-bufa-20,22-dienolide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEEBRPGZBVVINN-BMPKRDENBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:465-21-4 "CAS Registry Number"
xref: ChEBI:LMST01130001 "LIPID MAPS instance"
xref: Beilstein:96550 "Beilstein Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: ChemIDplus:465-21-4 "CAS Registry Number"
xref: KEGG COMPOUND:C16922 "KEGG COMPOUND"
is_a: CHEBI:36836
is_a: CHEBI:36862
relationship: has_functional_parent CHEBI:22934
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:38147

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQARKTASOBROAE-OCYOQFCJBU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQARKTASOBROAE-FEUTXHOWBY" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQARKTASOBROAE-KPSWSRIPBB" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTQXLIFPKAKNFP-SBWCPZHBBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:96477 "Beilstein Registry Number"
xref: ChemIDplus:76-28-8 "CAS Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "Sarmentogenin 3-O-alpha-L-rhamnoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSPSSDCJLOQASC-FXRXPBCOBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:545-49-3 "CAS Registry Number"
xref: KEGG COMPOUND:545-49-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08877 "KEGG COMPOUND"
is_a: CHEBI:27848
relationship: has_functional_parent CHEBI:37665

[Term]
id: CHEBI:42098
name: digoxigenin
alt_id: CHEBI:42096
alt_id: CHEBI:282558
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHIBSTMRCDJXLN-KCZCNTNEBN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10438974 "PubMed citation"
xref: ChemIDplus:1672-46-4 "CAS Registry Number"
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:562627
alt_id: CHEBI:482846
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" EXACT [ChemIDplus:]
synonym: "Cerberigenin" EXACT [ChemIDplus:]
synonym: "Echujetin" EXACT [ChemIDplus:]
synonym: "Evonogenin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZTUSOXSLKTKJQ-CESUGQOBBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:95448 "Beilstein Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: LIPID MAPS:LMST01120001 "LIPID MAPS instance"
xref: MSDchem:DTX "MSDchem"
xref: ChemIDplus:143-62-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:36862

[Term]
id: CHEBI:521226
name: digitoxigenin 3-O-beta-D-glucopyrananosyl-(1->4)-alpha-L-acofriopyranoside]
is_a: CHEBI:38092
relationship: has_functional_parent CHEBI:42219

[Term]
id: CHEBI:28544
name: digitoxin
alt_id: CHEBI:562626
alt_id: CHEBI:282100
alt_id: CHEBI:4549
alt_id: CHEBI:519508
alt_id: CHEBI:23728
def: "A cardenolide glycoside that has formula C41H64O13." []
synonym: "Crystodigin (TN)" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDJUZGPOPHTGOT-XUDUSOBPBI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00297 "KEGG DRUG"
xref: ChemIDplus:71-63-6 "CAS Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: Beilstein:76678 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06955 "KEGG COMPOUND"
xref: KEGG COMPOUND:71-63-6 "CAS Registry Number"
is_a: CHEBI:38092
relationship: has_functional_parent CHEBI:42219

[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" EXACT INN [KEGG DRUG:]
synonym: "Acetylgitoxin" EXACT [KEGG GLYCAN:]
synonym: "Acetyldiginatin" EXACT [KEGG GLYCAN:]
synonym: "Digitoxin 3'''-acetate" EXACT [ChemIDplus:]
synonym: "acetyldigitoxinum" EXACT INN [ChemIDplus:]
synonym: "alpha-Monoacetyldigitoxin" EXACT [ChemIDplus:]
synonym: "acetildigitoxina" EXACT INN [ChemIDplus:]
synonym: "Acetylgitaloxin" EXACT [KEGG GLYCAN:]
synonym: "Desglucolanatoside A" EXACT [ChemIDplus:]
synonym: "Acetyl-digitoxin-alpha" EXACT [ChemIDplus:]
synonym: "alpha-Acetyldigitoxin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMZBILYSWLILX-UMDUKNJSBP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D06881 "KEGG DRUG"
xref: DrugBank:DB00511 "DrugBank"
xref: Patent:US2776963 "Patent"
xref: KEGG DRUG:1111-39-3 "CAS Registry Number"
xref: Beilstein:77291 "Beilstein Registry Number"
xref: KEGG GLYCAN:G02557 "KEGG GLYCAN"
xref: ChemIDplus:1111-39-3 "CAS Registry Number"
is_a: CHEBI:38092
relationship: has_functional_parent CHEBI:28544
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:38147

[Term]
id: CHEBI:7522
name: neriifolin
alt_id: CHEBI:605366
def: "A cardenolide glycoside that has formula C30H46O8." []
synonym: "Digitoxigenin 3-(alpha-L-thevetoside)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPUNMTHWNSJUOG-BAOINKAIBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:100752 "Beilstein Registry Number"
xref: KEGG COMPOUND:466-07-9 "CAS Registry Number"
xref: ChemIDplus:466-07-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08876 "KEGG COMPOUND"
is_a: CHEBI:38092
relationship: has_functional_parent CHEBI:42219
relationship: has_role CHEBI:38147

[Term]
id: CHEBI:27511
name: thevetin B
alt_id: CHEBI:23076
alt_id: CHEBI:3554
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZVMBXDQUQRICT-RCGIHWJFBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27127-79-3 "CAS Registry Number"
xref: KEGG COMPOUND:27127-79-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08856 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:42219
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" EXACT [ChEBI:]
synonym: "5alpha-cardenolide glycoside" EXACT [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:605367
alt_id: CHEBI:585951
alt_id: CHEBI:595825
alt_id: CHEBI:171987
alt_id: CHEBI:521015
alt_id: CHEBI:138332
alt_id: CHEBI:221775
alt_id: CHEBI:616935
alt_id: CHEBI:124653
alt_id: CHEBI:588851
alt_id: CHEBI:41856
alt_id: CHEBI:562628
def: "A cardiac glycoside extracted from the foxglove plant, Digitalis lanata. Digitoxin beta-hydroxylated at C-12." []
synonym: "digoxin" RELATED INN [ChemIDplus:]
synonym: "12beta-hydroxydigitoxin" EXACT [ChemIDplus:]
synonym: "C41H64O14" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTMHDMANZUZIPE-PUGKRICDBP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00298 "KEGG DRUG"
xref: KEGG COMPOUND:20830-75-5 "CAS Registry Number"
xref: Beilstein:77011 "Beilstein Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: ChemIDplus:20830-75-5 "CAS Registry Number"
xref: DrugBank:DB00390 "DrugBank"
xref: KEGG COMPOUND:C06956 "KEGG COMPOUND"
xref: MSDchem:DGX "MSDchem"
is_a: CHEBI:38092

[Term]
id: CHEBI:472805
name: ouabain
alt_id: CHEBI:282530
alt_id: CHEBI:124669
alt_id: CHEBI:584212
alt_id: CHEBI:583877
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" EXACT [ChemIDplus:]
synonym: "G-Strophanthin" EXACT [KEGG COMPOUND:]
synonym: "Strodival" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Ouabagenin L-Rhamnoside" EXACT [DrugBank:]
synonym: "Oubain" EXACT [ChemIDplus:]
synonym: "Ouabaine" EXACT [ChemIDplus:]
synonym: "Ouabain anhydrous" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPMXVESGRSUGHW-HBYQJFLCBJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10438974 "PubMed citation"
xref: ChemIDplus:630-60-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01443 "KEGG COMPOUND"
xref: KEGG COMPOUND:630-60-4 "CAS Registry Number"
xref: DrugBank:DB01092 "DrugBank"
xref: KEGG DRUG:D00112 "KEGG DRUG"
xref: Beilstein:101712 "Beilstein Registry Number"
is_a: CHEBI:38092
relationship: has_role CHEBI:38147
relationship: has_role CHEBI:50184
relationship: has_role CHEBI:38070
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" EXACT [IUPAC:]
synonym: "Folinerin" EXACT [ChemIDplus:]
synonym: "Neriolin" EXACT [ChemIDplus:]
synonym: "Neriostene" EXACT [ChemIDplus:]
synonym: "Foliandrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBZZSZQZDODUAA-APJQWBIYBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:465-16-7 "CAS Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
is_a: CHEBI:38092
is_a: CHEBI:35343

[Term]
id: CHEBI:28503
name: gitoxin
alt_id: CHEBI:24251
alt_id: CHEBI:5365
alt_id: CHEBI:282419
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKRDZKPBAOKJBT-CNPIRKNPBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08866 "KEGG COMPOUND"
xref: KEGG COMPOUND:4562-36-1 "CAS Registry Number"
is_a: CHEBI:38092
relationship: has_functional_parent CHEBI:38105

[Term]
id: CHEBI:28143
name: digitalin
alt_id: CHEBI:565357
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" EXACT [ChemIDplus:]
synonym: "Digitalin" EXACT [KEGG COMPOUND:]
synonym: "Gitoxigenin 3-O-glucosyldigitaloside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKNOLMVLQUPVMU-YMMLYESFBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:752-61-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08862 "KEGG COMPOUND"
xref: KEGG COMPOUND:752-61-4 "CAS Registry Number"
is_a: CHEBI:38092
relationship: has_functional_parent CHEBI:38105

[Term]
id: CHEBI:27614
name: diginatin
alt_id: CHEBI:23724
alt_id: CHEBI:4545
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AASCKLXRKILUGL-KDVLELMDBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52589-12-5 "CAS Registry Number"
xref: KEGG COMPOUND:52589-12-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08861 "KEGG COMPOUND"
is_a: CHEBI:38092
relationship: has_functional_parent CHEBI:38095

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DICIZKAHXOVVHI-BOYBCVSIBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1666888 "Beilstein Registry Number"
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
alt_id: CHEBI:565358
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVAMXWLZJKTXFW-VQMOFDJEBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:545-26-6 "CAS Registry Number"
xref: Beilstein:96483 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35542
is_a: CHEBI:36836
is_a: CHEBI:36862
is_a: CHEBI:17354

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNTNUSUPTSNMNJ-NNNAONFXBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1299269 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPNLWBRKPZXVGD-QMFRUYISBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:37933-66-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08882 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:38148
is_a: CHEBI:24216

[Term]
id: CHEBI:38178
name: strophanthidin
alt_id: CHEBI:282909
def: "A 19-oxo steroid that has formula C23H32O6." []
synonym: "Corchorin" EXACT [ChemIDplus:]
synonym: "3beta,5,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Corchoside A aglycon" EXACT [ChemIDplus:]
synonym: "Strophanthidine" EXACT [ChemIDplus:]
synonym: "5beta-Hydroxy-19-oxodigitoxigenin" EXACT [ChemIDplus:]
synonym: "Corchsularin" EXACT [ChemIDplus:]
synonym: "Corchorgenin" EXACT [ChemIDplus:]
synonym: "Erysimupicrone" EXACT [ChemIDplus:]
synonym: "Convallatoxigenin" EXACT [ChemIDplus:]
synonym: "Strophanthidin K" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODJLBQGVINUMMR-HZXDTFASBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66-28-4 "CAS Registry Number"
xref: Beilstein:97859 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:35542
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
alt_id: CHEBI:521386
def: "An alpha-L-rhamnoside that has formula C29H42O10." []
synonym: "Corglycone" EXACT [ChemIDplus:]
synonym: "Strophanthidin, 3-(6-deoxy-alpha-L-mannopyranoside)" EXACT [ChemIDplus:]
synonym: "3beta-(6-deoxy-alpha-L-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Convallotoxin" EXACT [ChemIDplus:]
synonym: "Convallatoxin" EXACT [KEGG COMPOUND:]
synonym: "Strophanthidin 3-O-alpha-L-rhamnoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HULMNSIAKWANQO-JQKSAQOKBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:508-75-8 "CAS Registry Number"
xref: Beilstein:101532 "Beilstein Registry Number"
xref: KEGG COMPOUND:508-75-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08858 "KEGG COMPOUND"
is_a: CHEBI:27848
relationship: has_functional_parent CHEBI:38178
relationship: has_role CHEBI:35620

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHMGMLUGGZMHCB-YOZMPFPMBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:56536 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Locundioside" EXACT [ChemIDplus:]
synonym: "Bipindogenin 3-O-alpha-L-rhamnoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRORFDCUNLGVJF-WGLBOFLQBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6869-51-8 "CAS Registry Number"
xref: Beilstein:101282 "Beilstein Registry Number"
xref: KEGG COMPOUND:6869-51-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08874 "KEGG COMPOUND"
is_a: CHEBI:27848
relationship: has_functional_parent CHEBI:38243

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULRMPWVHLRZNOY-CFVFHYIWBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1692913 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRDSLDHRGHMDAC-KDCJLTIJBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:71168 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08848 "KEGG COMPOUND"
xref: KEGG COMPOUND:3981-16-6 "CAS Registry Number"
is_a: CHEBI:27848
relationship: has_functional_parent CHEBI:38405

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMQSXGFUSQSPIM-IMLMFIFQBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:56480 "Beilstein Registry Number"
xref: ChemIDplus:468-17-7 "CAS Registry Number"
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:2491
alt_id: CHEBI:22269
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARANEVHRNOGYRH-BBNLJEPRBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17651-61-5 "CAS Registry Number"
xref: KEGG COMPOUND:17651-61-5 "CAS Registry Number"
is_a: CHEBI:27848
relationship: has_functional_parent CHEBI:46615

[Term]
id: CHEBI:59029
name: cardanolide glycoside
def: "Any 3beta-glycosylated cardanolide." []
synonym: "cardanolide glycosides" EXACT [ChEBI:]
is_a: CHEBI:35543
is_a: CHEBI:24400
relationship: has_functional_parent CHEBI:35542

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWCGMGNIMDOEGK-XWQQVMAMBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3786-76-3 "CAS Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
is_a: CHEBI:59029
is_a: CHEBI:36862
is_a: CHEBI:36836

[Term]
id: CHEBI:18084
name: testololactone
alt_id: CHEBI:1620
alt_id: CHEBI:15213
alt_id: CHEBI:20148
alt_id: CHEBI:26882
alt_id: CHEBI:11866
def: "A seco-androstane that has formula C19H26O3." []
synonym: "D-homo-17a-oxaandrost-4-ene-3,17-dione" EXACT [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" EXACT [ChemIDplus:]
synonym: "hydrotestolactone" EXACT [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" EXACT [IUPAC:]
synonym: "Testololactone" EXACT [KEGG COMPOUND:]
synonym: "3-Oxo-13,17-secoandrost-4-ene-17,13alpha-lactone" EXACT [KEGG COMPOUND:]
synonym: "3-oxo-13,17-secoandrost-4-eno-17,13-alpha-lactone" 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)OC(=O)CC[C@@]21[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNIXJDVUMXTEKX-DZBHQSCQBI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020061 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04676 "KEGG COMPOUND"
xref: KEGG COMPOUND:4416-57-3 "CAS Registry Number"
xref: Beilstein:34272 "Beilstein Registry Number"
xref: ChemIDplus:4416-57-3 "CAS Registry Number"
is_a: CHEBI:26766
is_a: CHEBI:47788
is_a: CHEBI:26616

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLPOMLNTBDOEOC-LYUHEGIFBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:42975-12-2 "CAS Registry Number"
xref: Beilstein:7400413 "Beilstein Registry Number"
xref: KEGG COMPOUND:42975-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08810 "KEGG COMPOUND"
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:562098
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEFYSBQJYCICOG-YSEUJXISBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17086-76-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08816 "KEGG COMPOUND"
xref: KEGG COMPOUND:17086-76-9 "CAS Registry Number"
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:47837
name: calcitriol 26,23-lactone
def: "A steroid lactone that has formula C27H40O5." []
synonym: "1alpha,25-dihydroxyvitamin D3 26,23-lactone" EXACT [ChEBI:]
synonym: "(1S,3R,5Z,7E)-1,3,25-trihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10-trien-26-one" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMYIVSWWSRCZFA-DKRDSXHXBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26766
relationship: has_functional_parent CHEBI:17823

[Term]
id: CHEBI:2364
name: abrusoside A
alt_id: CHEBI:584106
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJHYXUPCGHKJOO-HPLYTDMWDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08920 "KEGG COMPOUND"
xref: KEGG COMPOUND:124962-06-7 "CAS Registry Number"
is_a: CHEBI:26766

[Term]
id: CHEBI:50838
name: drospirenone
alt_id: CHEBI:521032
def: "A steroid lactone that has formula C24H30O3." []
synonym: "drospirenone" RELATED INN [ChEBI:]
synonym: "1,2-Dihydrospirorenone" EXACT [ChemIDplus:]
synonym: "drospirenona" EXACT INN [ChEBI:]
synonym: "drospirenonum" EXACT INN [ChEBI:]
synonym: "Dehydrospirorenone" EXACT [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" EXACT [ChemIDplus:]
synonym: "C24H30O3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]35CCC(=O)O5)[C@]1([H])[C@H]6C[C@H]6C7=CC(=O)CC[C@]27C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=METQSPRSQINEEU-HXCATZOEBK" EXACT InChIKey [ChEBI:]
xref: Patent:DE2652761 "Patent"
xref: ChemIDplus:67392-87-4 "CAS Registry Number"
xref: Patent:US4129564 "Patent"
xref: DrugBank:DB01395 "DrugBank"
xref: Beilstein:4765500 "Beilstein Registry Number"
xref: KEGG DRUG:D03917 "KEGG DRUG"
relationship: has_role CHEBI:49323
relationship: has_role CHEBI:50745
is_a: CHEBI:26766
is_a: CHEBI:47788
relationship: has_role CHEBI:50844

[Term]
id: CHEBI:9241
name: spironolactone
def: "A steroid lactone that has formula C24H32O4S." []
synonym: "spironolactonum" EXACT 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" EXACT INN [ChEBI:]
synonym: "spironolattone" EXACT [ChEBI:]
synonym: "C24H32O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]34CCC(=O)O4)[C@]1([H])[C@@H](CC5=CC(=O)CC[C@]25C)SC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXMSZDCAJNLERA-ZHYRCANABW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00443 "KEGG DRUG"
xref: DrugBank:DB00421 "DrugBank"
xref: ChemIDplus:52-01-7 "CAS Registry Number"
xref: Beilstein:57767 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07310 "KEGG COMPOUND"
xref: Patent:US3013012 "Patent"
relationship: has_role CHEBI:35498
relationship: has_role CHEBI:50844
is_a: CHEBI:26766
is_a: CHEBI:47788
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:17075
name: 6-hydroxyhexano-6-lactone
alt_id: CHEBI:20726
alt_id: CHEBI:12216
alt_id: CHEBI:2190
def: "A lactone that has formula C6H10O3." []
synonym: "7-hydroxyoxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxyhexan-6-olide" EXACT [UniProt:]
synonym: "6-Hydroxyhexan-6-olide" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCC(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXIBGWAZMBWMLW-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03241 "KEGG COMPOUND"
is_a: CHEBI:25000
relationship: has_parent_hydride CHEBI:49106

[Term]
id: CHEBI:37421
name: carbohydrate lactone
synonym: "carbohydrate lactones" EXACT [ChEBI:]
is_a: CHEBI:23008
is_a: CHEBI:25000

[Term]
id: CHEBI:22302
name: aldonolactone
synonym: "aldonolactones" EXACT [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:22598
name: arabinonolactone
synonym: "arabinonolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:37422
name: arabinono-1,4-lactone
is_a: CHEBI:22598

[Term]
id: CHEBI:17863
name: cellobiono-1,5-lactone
alt_id: CHEBI:23060
alt_id: CHEBI:3521
alt_id: CHEBI:13951
def: "An aldonolactone that has formula C12H20O11." []
synonym: "beta-D-glucopyranosyl-(1->4)-D-glucono-1,5-lactone" EXACT [ChEBI:]
synonym: "Cellobiono-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "Cellobiose-1,5-lactone" EXACT [KEGG COMPOUND:]
synonym: "C12H20O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(O)C(=O)OC([H])(CO)[C@@]([H])(O[C@]2([H])OC([H])(CO)[C@@]([H])(O)C([H])(O)[C@]2([H])O)C1([H])O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSICMNGKCHFHGP-QYBAOIPEBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01093 "KEGG COMPOUND"
is_a: CHEBI:22302

[Term]
id: CHEBI:24117
name: fuconolactone
synonym: "fuconolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:24150
name: galactonolactone
synonym: "galactonolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:24267
name: gluconolactone
synonym: "gluconolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:26545
name: rhamnonolactone
synonym: "rhamnonolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:27347
name: xylonolactone
synonym: "xylonolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:37432
name: mannonolactone
synonym: "mannonolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:25167
name: mannosaminolactone
synonym: "mannosaminolactones" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:25167

[Term]
id: CHEBI:37433
name: gulonolactone
synonym: "gulonolactones" EXACT [ChEBI:]
is_a: CHEBI:22302

[Term]
id: CHEBI:37434
name: ribonolactone
synonym: "ribonolactones" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBXNZGWNBVNDSO-KODRXGBYBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8051565 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3-,4+,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVAHHEYPLKVJSO-SQOUGZDYBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:7200602 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVAHHEYPLKVJSO-MGCNEYSABJ" EXACT 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" EXACT [IUPAC:]
synonym: "C5H8O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(=O)C[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIXDEYPPAGPYDP-DMTCNVIQBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:81258 "Beilstein Registry Number"
is_a: CHEBI:22302

[Term]
id: CHEBI:37426
name: aldarolactone
synonym: "aldarolactones" EXACT [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:37427
name: ketoaldonolactone
synonym: "ketoaldonolactones" EXACT [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:28745
name: L-xylo-hex-3-ulonolactone
alt_id: CHEBI:21419
alt_id: CHEBI:13068
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-hex-3-ulonolactone" EXACT [UniProt:]
synonym: "L-xylo-Hexulonolactone" EXACT [KEGG COMPOUND:]
synonym: "L-xylo-Hex-3-ulono-1,4-lactone" EXACT [KEGG COMPOUND:]
synonym: "C6H8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(OC(=O)[C@@H](O)C1=O)[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJBQWWHYTVYMLO-MDZRLIFHBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03289 "KEGG COMPOUND"
is_a: CHEBI:37427

[Term]
id: CHEBI:37431
name: uronolactone
synonym: "uronolactones" EXACT [ChEBI:]
is_a: CHEBI:37421

[Term]
id: CHEBI:24301
name: glucuronolactone
synonym: "glucuronolactones" EXACT [ChEBI:]
is_a: CHEBI:37431

[Term]
id: CHEBI:37423
name: galacturonolactone
synonym: "galacturonolactones" EXACT [ChEBI:]
is_a: CHEBI:37431

[Term]
id: CHEBI:37668
name: terpene lactone
synonym: "terpene lactones" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFRUYYQMUJRBAN-LKUPFZQBBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09288 "KEGG COMPOUND"
xref: KEGG COMPOUND:41787-75-1 "CAS Registry Number"
xref: ChemIDplus:41787-75-1 "CAS Registry Number"
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(C)OC(=O)[C@@H]2C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H20O3/c1-8-5-6-11-10(3)15(18)19-16(11,4)14-9(2)7-12(17)13(8)14/h7,10-11,14H,5-6H2,1-4H3/t10-,11+,14+,16+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQGNZFDJNFKITL-AZLWOZFGBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:5956-04-7 "CAS Registry Number"
xref: KEGG COMPOUND:C09287 "KEGG COMPOUND"
is_a: CHEBI:39433
is_a: CHEBI:37667

[Term]
id: CHEBI:2540
name: alantolactone
alt_id: CHEBI:325907
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXOYOCNNSUAQNS-AGNJHWRGBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:546-43-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09289 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPNBRTWIMIGGMT-MIPSWGQUBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6831-10-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09291 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Artemisinine" EXACT [ChemIDplus:]
synonym: "Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one" EXACT [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" EXACT [ChEMBL:]
synonym: "Artemisinin" EXACT INN [ChemIDplus:]
synonym: "Arteannuin" EXACT [ChemIDplus:]
synonym: "Artemisinina" EXACT [ChemIDplus:]
synonym: "Qing Hau Sau" EXACT [KEGG DRUG:]
synonym: "Qinghaosu" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLUAFEHZUWYNDE-NNWCWBAJBD" EXACT InChIKey [ChEBI:]
xref: ChEMBL:7877142 "PubMed citation"
xref: KEGG DRUG:63968-64-9 "CAS Registry Number"
xref: KEGG DRUG:D02481 "KEGG DRUG"
xref: KEGG COMPOUND:C09538 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0103190003 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:63968-64-9 "CAS Registry Number"
xref: ChEMBL:8544181 "PubMed citation"
xref: Gmelin:1755493 "Gmelin Registry Number"
xref: KEGG COMPOUND:63968-64-9 "CAS Registry Number"
xref: Beilstein:4194670 "Beilstein Registry Number"
xref: ChemIDplus:63968-64-9 "CAS Registry Number"
is_a: CHEBI:37667
relationship: has_role CHEBI:38068

[Term]
id: CHEBI:7939
name: parthenolide
def: "A sesquiterpene lactone and active principle of feverfew." []
synonym: "(-)-Parthenolide" EXACT [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: "Parthenolide" EXACT [KEGG COMPOUND:]
synonym: "4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTEXNACQROZXEV-PVLRGYAZBM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17986299 "PubMed citation"
xref: Beilstein:3550011 "Beilstein Registry Number"
xref: ChemIDplus:20554-84-1 "CAS Registry Number"
xref: KEGG COMPOUND:20554-84-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07609 "KEGG COMPOUND"
is_a: CHEBI:37667
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:49110

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPNVKIZABMRHNR-DUUXJKDPBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1626295 "Beilstein Registry Number"
xref: CiteXplore:6476889 "PubMed citation"
xref: KEGG COMPOUND:C09564 "KEGG COMPOUND"
xref: KEGG COMPOUND:24164-12-3 "CAS Registry Number"
is_a: CHEBI:37667

[Term]
id: CHEBI:3900
name: costunolide
alt_id: CHEBI:443326
alt_id: CHEBI:545296
alt_id: CHEBI:244362
def: "A sesquiterpene lactone whose 10-membered carbocyclic skeleton places it in the germacranolide group." []
synonym: "Costunolid" EXACT [ChemIDplus:]
synonym: "Costus lactone" EXACT [ChemIDplus:]
synonym: "(E,E)-germacra-1(10),4,11(13)-trien-12-oic acid, 6-alpha-hydroxy-gamma-lactone" EXACT [ChemIDplus:]
synonym: "(+)-Costunolide" EXACT [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: "Costunlide" EXACT [ChemIDplus:]
synonym: "(3aS,6E,10E)-3-Methylene-6,10-dimethyl-2,3,3abeta,4,5,8,9,11aalpha-octahydrocyclodeca[b]furan-2-one" EXACT [ChEBI:]
synonym: "Costunolide" EXACT [KEGG COMPOUND:]
synonym: "(E,E)-6-alpha-Hydroxygermacra-1(10),4,11(13)-trien-12-oic acid gamma-lactone" EXACT [ChemIDplus:]
synonym: "C15H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C/CC\\C(C)=C\\[C@H]2OC(=O)C(=C)[C@@H]2CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRYLQFBHBWLLLL-AHNJNIBGBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:553-21-9 "CAS Registry Number"
xref: KEGG COMPOUND:C09382 "KEGG COMPOUND"
xref: Beilstein:14451 "Beilstein Registry Number"
xref: CiteXplore:6476889 "PubMed citation"
xref: CiteXplore:11912066 "PubMed citation"
xref: KEGG COMPOUND:553-21-9 "CAS Registry Number"
xref: ChEMBL:14510592 "PubMed citation"
is_a: CHEBI:37667
relationship: has_role CHEBI:35443
relationship: has_role CHEBI:35441
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35442
relationship: has_role CHEBI:36044

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORJVLIMAQARNOU-LXNAOKSIBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:7000904 "Beilstein Registry Number"
xref: CiteXplore:6476889 "PubMed citation"
xref: KEGG COMPOUND:C09492 "KEGG COMPOUND"
xref: KEGG COMPOUND:35001-25-3 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRDLPOYYWWRSPZ-MCHJIZRYBG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6476889 "PubMed citation"
xref: Beilstein:6999911 "Beilstein Registry Number"
is_a: CHEBI:37667
relationship: has_functional_parent CHEBI:6390

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNHKVMWTQCZYHK-CVZWCJCVBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1623173 "Beilstein Registry Number"
xref: CiteXplore:6476889 "PubMed citation"
xref: KEGG COMPOUND:64845-92-7 "CAS Registry Number"
xref: KEGG COMPOUND:C09345 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C15H20O4" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@@H](CC1)OO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXRHWRRLTANMPL-CVZWCJCVBO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6476889 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "santamarine" EXACT [ChEBI:]
synonym: "Balchanin" EXACT [ChemIDplus:]
synonym: "(+)-santamarine" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLSSEPIRACGCBO-PFFFPCNUBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09544 "KEGG COMPOUND"
xref: Beilstein:1287299 "Beilstein Registry Number"
xref: CiteXplore:6476889 "PubMed citation"
xref: KEGG COMPOUND:4290-13-5 "CAS Registry Number"
xref: ChemIDplus:4290-13-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(+)-reynosin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKBUODICGDOIGB-JYKNGBAOBE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6476889 "PubMed citation"
xref: ChemIDplus:28254-53-7 "CAS Registry Number"
is_a: CHEBI:37667

[Term]
id: CHEBI:244418
name: dehydrocostuslactone
def: "A guaianolide sesquiterpene lactone." []
synonym: "Dehydrocostus lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NETSQGRTUNRXEO-XUXIUFHCBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:477-43-0 "CAS Registry Number"
xref: Beilstein:4733740 "Beilstein Registry Number"
xref: CiteXplore:6476889 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVUANYCQTOGILD-QVHKTLOIBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09484 "KEGG COMPOUND"
xref: ChemIDplus:470-17-7 "CAS Registry Number"
xref: CiteXplore:1444579 "PubMed citation"
xref: KEGG COMPOUND:470-17-7 "CAS Registry Number"
is_a: CHEBI:37667

[Term]
id: CHEBI:3103
name: bilobalide
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOLPUWBMSBJXER-YDGSQGCIBQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37667

[Term]
id: CHEBI:49193
name: diterpene lactone
synonym: "diterpene lactones" EXACT [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" EXACT [IUPAC:]
synonym: "Momilacton A" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPHXYQVSOFGNEN-JGHPTVLTBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1689564 "Beilstein Registry Number"
xref: ChemIDplus:51415-07-7 "CAS Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPZLJXUKZRAIQP-KSYFULEYBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1261198 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C10H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=Cc1cncc2C(=O)OCCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFNZYFAJQPLJFI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:439-89-4 "CAS Registry Number"
xref: Beilstein:137011 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06525 "KEGG COMPOUND"
xref: KEGG COMPOUND:439-89-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C6H4N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1[nH]c2ncccc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O2/c9-6-8-5-4(10-6)2-1-3-7-5/h1-3H,(H,7,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVLXOTUWFLHWQT-FZOZFQFYCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:125648 "Beilstein Registry Number"
xref: ChemIDplus:60832-72-6 "CAS Registry Number"
is_a: CHEBI:25000
relationship: has_parent_hydride CHEBI:38581

[Term]
id: CHEBI:38578
name: azamethipho
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "S-((6-Chloro-2,3-dihydro-2-oxo-1,3-oxazolo-(4,5-b)pyridin-3-yl)methyl) O,O-dimethyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "6-chloro-3-dimethoxyphosphinoylthiomethyl-1,3-oxazolo(4,5-b)pyridin-2(3H)-one" EXACT [ChemIDplus:]
synonym: "S-6-chloro-2,3-dihydro-2-oxo-1,3-oxazolo(4,5-b)pyridin-3-ylmethyl O,O-dimethyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "C9H10ClN2O5PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=O)(OC)SCn1c2ncc(Cl)cc2oc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNKBTWQZTQIWDV-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35575-96-3 "CAS Registry Number"
xref: Beilstein:1086470 "Beilstein Registry Number"
is_a: CHEBI:37512
relationship: has_functional_parent CHEBI:38580
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
is_a: CHEBI:25705
is_a: CHEBI:38657
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:39434
name: limonoid
synonym: "limonoids" EXACT [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" EXACT [ChEBI:]
relationship: has_role CHEBI:38456
relationship: has_role CHEBI:22917
is_a: CHEBI:39434

[Term]
id: CHEBI:2942
name: azadirachtin A
alt_id: CHEBI:582707
alt_id: CHEBI:543740
alt_id: CHEBI:603201
def: "An azadirachtin that has formula C35H44O16." []
synonym: "Azadirachtin A" EXACT [KEGG COMPOUND:]
synonym: "Azadirachtin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTNJWQUOZFUQQJ-NDAWSKJSBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:11141-17-6 "CAS Registry Number"
xref: LIPID MAPS:LMPR0106100001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08748 "KEGG COMPOUND"
xref: KEGG COMPOUND:11141-17-6 "CAS Registry Number"
xref: Beilstein:4650697 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTNJWQUOZFUQQJ-UZTPERQEBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95507-03-2 "CAS Registry Number"
xref: Beilstein:8182268 "Beilstein Registry Number"
is_a: CHEBI:38473

[Term]
id: CHEBI:38510
name: azadirachtin H
alt_id: CHEBI:543738
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILMJTWSQVCYIKY-YAYGENDCBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:7508573 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTVGLMFEPSBEIA-GSWRAVRCBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:134788-16-2 "CAS Registry Number"
xref: Beilstein:9604745 "Beilstein Registry Number"
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
alt_id: CHEBI:563229
def: "A limonoid that has formula C26H30O8." []
synonym: "Obaculactone" EXACT [ChemIDplus:]
synonym: "Limonoic acid, di-delta-lactone" EXACT [ChemIDplus:]
synonym: "Evodia fruit" EXACT 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: "limonoic acid 3,19:16,17-dilactone" EXACT [ChEBI:]
synonym: "Citrolimonin" EXACT [ChemIDplus:]
synonym: "Dictamnolactone" EXACT [ChemIDplus:]
synonym: "7,16-Dioxo-7,16-dideoxylimondiol" EXACT [ChemIDplus:]
synonym: "Limonoate D-ring-lactone" EXACT [KEGG COMPOUND:]
synonym: "Limonin" EXACT [KEGG COMPOUND:]
synonym: "Evodin" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBDSLGBFQAGHBE-MSGMIQHVBF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00173 "KEGG DRUG"
xref: ChemIDplus:1180-71-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03514 "KEGG COMPOUND"
xref: KEGG COMPOUND:1180-71-8 "CAS Registry Number"
is_a: CHEBI:39434
relationship: has_role CHEBI:27311

[Term]
id: CHEBI:17133
name: deoxylimonoic acid
alt_id: CHEBI:23632
alt_id: CHEBI:4415
alt_id: CHEBI:14117
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" EXACT [KEGG COMPOUND:]
synonym: "Deoxylimonate" EXACT [KEGG COMPOUND:]
synonym: "C26H32O8" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC(=O)OC[C@@]1([C@@]3([H])CC[C@]4(C)C(CC(=O)O[C@@]4([H])c5ccoc5)=C3C)[C@@]([H])(CC(O)=O)C(C)(C)O2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLNLACOJSWLNHE-OVZRXXIFDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35606-75-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02027 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16226


[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "glucosyl-limonin" EXACT [UniProt:]
synonym: "Glucosyl-limonin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYIKIBQJAJRKQM-AMLVFKBCDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123564-61-4 "CAS Registry Number"
xref: Beilstein:4899426 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06740 "KEGG COMPOUND"
is_a: CHEBI:22798

relationship: has_functional_parent CHEBI:16226

[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'-[3-[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" EXACT [KEGG COMPOUND:]
synonym: "deoxylimononic acid D-ring-lactone" EXACT [UniProt:]
synonym: "C26H34O9" RELATED FORMULA [ChEBI:]
synonym: "CC1=C2CC(=O)OC(c3ccoc3)C2(C)CCC1C1(CO)C(CC(O)=O)OC(C)(C)C1CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQKCYOXFBVKBDA-XYULLFFJCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04251 "KEGG COMPOUND"
is_a: CHEBI:39434


[Term]
id: CHEBI:7609
name: nomilin
is_a: CHEBI:39434

[Term]
id: CHEBI:49043
name: beta-lactone
synonym: "beta-lactones" EXACT [ChEBI:]
synonym: "1,3-lactone" EXACT [ChEBI:]
synonym: "1,3-lactones" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "7-methyl-4-(1-methylethenyl)oxepan-2-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNWZWUWUDAGNJB-UHFFFAOYAM" EXACT 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" EXACT [IUPAC:]
synonym: "(4S,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" EXACT [ChEBI:]
synonym: "(4S,7R)-4-Isopropenyl-7-methyl-2-oxo-oxepanone" EXACT [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](CC(=O)O1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNWZWUWUDAGNJB-BDAKNGLRBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11414 "KEGG COMPOUND"
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(4R,7R)-7-methyl-4-(1-methylethenyl)oxepan-2-one" EXACT [ChEBI:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H](CC(=O)O1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNWZWUWUDAGNJB-RKDXNWHRBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11402 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "6-hydroxy-3,7-dimethylcaprylic acid epsilon-lactone" EXACT [ChemIDplus:]
synonym: "4-methyl-7-(1-methylethyl)-2-oxepanone" EXACT [ChemIDplus:]
synonym: "4-methyl-7-(propan-2-yl)oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-methyl-7-(1-methylethyl)oxepan-2-one" EXACT [IUPAC:]
synonym: "6-hydroxy-3,7-dimethyloctanoic acid lactone" EXACT [ChemIDplus:]
synonym: "C10H18O2" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(OC(=O)C1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGAXPLCKKANQED-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:499-54-7 "CAS Registry Number"
xref: Beilstein:81481 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(4R-trans)-4-methyl-7-(1-methylethyl)-2-oxepanone" EXACT [ChemIDplus:]
synonym: "(4R-trans)-7-isopropyl-4-methyloxepan-2-one" EXACT [ChemIDplus:]
synonym: "(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one" EXACT [IUPAC:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1CC[C@H](OC(=O)C1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGAXPLCKKANQED-BDAKNGLRBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4840659 "Beilstein Registry Number"
xref: ChemIDplus:68330-67-6 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGAXPLCKKANQED-RKDXNWHRBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5477031 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c11-10-8-2-6-1-7(3-8)5-9(4-6)12-10/h6-9H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSCDRSWJZRRPGN-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1239973 "Beilstein Registry Number"
xref: UM-BBD:21898-84-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O3/c11-9-7-1-6-2-8(13-9)5-10(12,3-6)4-7/h6-8,12H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYOCRSOAYQUGEF-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0606 "UM-BBD compID"
xref: Beilstein:11287210 "Beilstein Registry Number"
is_a: CHEBI:50239
relationship: has_functional_parent CHEBI:20462

[Term]
id: CHEBI:17915
name: hexano-6-lactone
alt_id: CHEBI:12214
alt_id: CHEBI:2186
alt_id: CHEBI:422423
alt_id: CHEBI:20720
def: "An epsilon-lactone that has formula C6H10O2." []
synonym: "1,6-hexanolide" EXACT [ChemIDplus:]
synonym: "2-oxacycloheptanone" EXACT [NIST Chemistry WebBook:]
synonym: "6-hydroxyhexanoic acid, epsilon-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "oxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "epsilon-caprolactone monomer" EXACT [NIST Chemistry WebBook:]
synonym: "hexanoic acid, epsilon-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "hexano-6-lactone" EXACT [IUBMB:]
synonym: "2-oxohexamethylene oxide" EXACT [ChemIDplus:]
synonym: "hexan-6-olide" EXACT [ChemIDplus:]
synonym: "6-hexanolactone" EXACT [NIST Chemistry WebBook:]
synonym: "caprolactone" EXACT [ChemIDplus:]
synonym: "6-hydroxyhexanoic acid lactone" EXACT [ChemIDplus:]
synonym: "2-Oxepanone" EXACT [KEGG COMPOUND:]
synonym: "6-Hexanolide" EXACT [KEGG COMPOUND:]
synonym: "hexano-6-lactone" EXACT [KEGG COMPOUND:]
synonym: "epsilon-Caprolactone" EXACT [KEGG COMPOUND:]
synonym: "1-Oxa-2-oxocycloheptane" EXACT [KEGG COMPOUND:]
synonym: "C6H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCCCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAPBSGBWRJIAAV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:106919 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:502-44-3 "CAS Registry Number"
xref: Gmelin:675457 "Gmelin Registry Number"
xref: KEGG COMPOUND:502-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01880 "KEGG COMPOUND"
xref: ChemIDplus:502-44-3 "CAS Registry Number"
xref: UM-BBD:c0059 "UM-BBD compID"
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" EXACT [KEGG COMPOUND:]
synonym: "3-methyloxepan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CCCCOC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYBOGQYZTIIPNI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2549-61-3 "CAS Registry Number"
xref: Beilstein:4175411 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10976 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCOC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUFRMAUWIZDZIJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12314 "KEGG COMPOUND"
xref: KEGG COMPOUND:80816-54-2 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:49106
is_a: CHEBI:50239

[Term]
id: CHEBI:22689
name: bafilomycin A1
alt_id: CHEBI:157636
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDHNQDDQEHDUTM-JQWOJBOSBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88899-55-2 "CAS Registry Number"
xref: Beilstein:3640011 "Beilstein Registry Number"
xref: Beilstein:4730700 "Beilstein Registry Number"
xref: Beilstein:4730699 "Beilstein Registry Number"
relationship: has_role CHEBI:27026
is_a: CHEBI:25000
relationship: has_role CHEBI:23924
relationship: has_role CHEBI:24127
is_a: CHEBI:46942

[Term]
id: CHEBI:23417
name: cutin
is_a: CHEBI:26178
is_a: CHEBI:33308

[Term]
id: CHEBI:16179
name: retinyl ester
alt_id: CHEBI:26540
alt_id: CHEBI:15039
alt_id: CHEBI:8818
synonym: "retinyl esters" EXACT [ChEBI:]
synonym: "retinyl ester" EXACT [UniProt:]
synonym: "Retinyl ester" EXACT [KEGG COMPOUND:]
synonym: "C21H29O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=C(C=CC(C)=CC=CC(C)=CCOC([*])=O)C(C)(C)CCC1" EXACT 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" EXACT [ChEBI:]
is_a: CHEBI:33308

[Term]
id: CHEBI:3011
name: benazepril
alt_id: CHEBI:161706
def: "A dicarboxylic acid monoester that has formula C24H28N2O5." []
synonym: "1H-1-Benzazepine-1-acetic acid, 3-((1-(ethoxycarbonyl)-3-phenylpropyl)amino)-2,3,4,5-tetrahydro-2-oxo-, (S-(R*,R*))-" EXACT [ChemIDplus:]
synonym: "Benazepril" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPCFTKFZXHTYIP-CSVALHDMDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06843 "KEGG COMPOUND"
xref: KEGG COMPOUND:86541-75-5 "CAS Registry Number"
relationship: has_role CHEBI:35457
is_a: CHEBI:35676
is_a: CHEBI:36244

[Term]
id: CHEBI:8774
name: ramipril
def: "A cyclopentapyrrole that has formula C23H32N2O5." []
synonym: "Tritace" EXACT [ChemIDplus:]
synonym: "Altace (TN)" EXACT [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." EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDACQVRGBOVJII-ZUWNEQGUDP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:87333-19-5 "CAS Registry Number"
xref: ChemIDplus:87333-19-5 "CAS Registry Number"
xref: Beilstein:4214464 "Beilstein Registry Number"
xref: KEGG DRUG:D00421 "KEGG DRUG"
relationship: has_role CHEBI:35457
is_a: CHEBI:36244
is_a: CHEBI:38295
is_a: CHEBI:38296

[Term]
id: CHEBI:249982
name: FPL64176
alt_id: CHEBI:34753
synonym: "COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDMWHKZANMNXTF-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26455
is_a: CHEBI:33308

[Term]
id: CHEBI:18002
name: (-)-secologanin
alt_id: CHEBI:45549
alt_id: CHEBI:15070
alt_id: CHEBI:9076
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" EXACT [IUBMB:]
synonym: "METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-(2-OXOETHYL)-3-VINYL-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE" EXACT [MSDchem:]
synonym: "secologanin" EXACT [UniProt:]
synonym: "(-)-Secologanin" EXACT [KEGG COMPOUND:]
synonym: "Secologanin" EXACT [KEGG COMPOUND:]
synonym: "3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSKKDSFETGLMSB-NRZPKYKEBF" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102070002 "LIPID MAPS instance"
xref: MSDchem:SCG "MSDchem"
xref: KEGG COMPOUND:C01852 "KEGG COMPOUND"
xref: ChemIDplus:19351-63-4 "CAS Registry Number"
xref: KEGG COMPOUND:19351-63-4 "CAS Registry Number"
xref: Beilstein:1441446 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:33308
is_a: CHEBI:22315

[Term]
id: CHEBI:28487
name: reserpine
alt_id: CHEBI:8808
alt_id: CHEBI:143952
alt_id: CHEBI:26531
def: "An alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria." []
synonym: "Apoplon" EXACT [ChemIDplus:]
synonym: "(-)-reserpine" EXACT [ChemIDplus:]
synonym: "Serpalan" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "3,4,5-trimethoxybenzoyl methyl reserpate" EXACT [ChemIDplus:]
synonym: "Reserpin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEVHRUUCFGRFIF-MDEJGZGSBW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:50-55-5 "CAS Registry Number"
xref: ChemIDplus:50-55-5 "CAS Registry Number"
xref: Beilstein:102014 "Beilstein Registry Number"
xref: Beilstein:5326088 "Beilstein Registry Number"
xref: KEGG COMPOUND:50-55-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06539 "KEGG COMPOUND"
xref: KEGG DRUG:D00197 "KEGG DRUG"
is_a: CHEBI:38481
relationship: has_role CHEBI:35674
relationship: has_functional_parent CHEBI:46690
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" EXACT [ChemIDplus:]
synonym: "Harmonyl" EXACT [ChemIDplus:]
synonym: "11-demethoxyreserpine" EXACT [ChemIDplus:]
synonym: "11-desmethoxyreserpine" EXACT [ChemIDplus:]
synonym: "(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "canescine" EXACT [ChemIDplus:]
synonym: "Raunormine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVBMAZKKCSYWQR-WCGOZPBSBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:101820 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:131-01-1 "CAS Registry Number"
xref: ChemIDplus:131-01-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06541 "KEGG COMPOUND"
xref: KEGG COMPOUND:131-01-1 "CAS Registry Number"
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: "strictosidine aglycone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXLWDALZXJIPSY-LPIRWUFSBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03309 "KEGG COMPOUND"
xref: KEGG COMPOUND:85925-13-9 "CAS Registry Number"
is_a: CHEBI:38958
is_a: CHEBI:38481


[Term]
id: CHEBI:17559
name: 3alpha(S)-strictosidine
alt_id: CHEBI:19957
alt_id: CHEBI:526963
alt_id: CHEBI:26794
alt_id: CHEBI:15122
alt_id: CHEBI:11741
alt_id: CHEBI:1674
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" EXACT [KEGG COMPOUND:]
synonym: "3-alpha(S)-Strictosidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBAMJZTXGWPTRM-NTXHKPOFBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03470 "KEGG COMPOUND"
xref: KEGG COMPOUND:20824-29-7 "CAS Registry Number"
is_a: CHEBI:38958
is_a: CHEBI:38481
is_a: CHEBI:22798

[Term]
id: CHEBI:9985
name: vincamine
def: "A vinca alkaloid that has formula C21H26N2O3." []
synonym: "Methyl vincaminate" EXACT [ChemIDplus:]
synonym: "methyl 14beta-hydroxy-14,15-dihydro-3alpha,16alpha-eburnamenine-14alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pervincamine" EXACT [ChemIDplus:]
synonym: "Vincamidol" EXACT [ChemIDplus:]
synonym: "(+)-Vincamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXPRRQLKFXBCSJ-GIVPXCGWBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09251 "KEGG COMPOUND"
xref: ChemIDplus:1617-90-9 "CAS Registry Number"
xref: KEGG COMPOUND:1617-90-9 "CAS Registry Number"
xref: Beilstein:52767 "Beilstein Registry Number"
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35620
is_a: CHEBI:27288
relationship: has_functional_parent CHEBI:35644
is_a: CHEBI:38481

[Term]
id: CHEBI:10016
name: vobtusine
def: "A vinca alkaloid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIMPGJMHQMBXKL-OPDPKHDKBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09254 "KEGG COMPOUND"
xref: ChemIDplus:19772-79-3 "CAS Registry Number"
xref: KEGG COMPOUND:19772-79-3 "CAS Registry Number"
xref: Beilstein:77486 "Beilstein Registry Number"
xref: Beilstein:4641215 "Beilstein Registry Number"
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:27290
alt_id: CHEBI:15309
def: "A vinca alkaloid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXBGOBGJHGGWIE-IYJDUVQVBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2182-14-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01626 "KEGG COMPOUND"
is_a: CHEBI:27288
is_a: CHEBI:38481


[Term]
id: CHEBI:16957
name: deacetoxyvindoline
alt_id: CHEBI:23563
alt_id: CHEBI:14128
alt_id: CHEBI:4442
alt_id: CHEBI:14098
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" EXACT [KEGG COMPOUND:]
synonym: "Deacetoxyvindoline" EXACT [KEGG COMPOUND:]
synonym: "Desacetoxyvindoline" EXACT [KEGG COMPOUND:]
synonym: "deacetoxyvindoline" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNKDGPXNFMMOEJ-UCBRCEGIBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02673 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16380


[Term]
id: CHEBI:16147
name: 11-O-demethyl-17-O-deacetylvindoline
alt_id: CHEBI:718
alt_id: CHEBI:11309
alt_id: CHEBI:19117
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 [UniProt:]
synonym: "11-O-demethyl-17-O-deacetylvindoline" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNCVVTFLNVITRD-WQMAJOMYBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04318 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16380


[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" EXACT [KEGG COMPOUND:]
synonym: "Deacetylvindoline" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDKMPOJNYNVYLA-FCAYFTLSBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01091 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16380
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" EXACT [ChEBI:]
synonym: "(5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester" EXACT [ChemIDplus:]
synonym: "Tabersonin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNGGIPWAZSFKCN-ACRUOGEOBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4429-63-4 "CAS Registry Number"
xref: Beilstein:50163 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09244 "KEGG COMPOUND"
xref: KEGG COMPOUND:4429-63-4 "CAS Registry Number"
is_a: CHEBI:38958
is_a: CHEBI:38481


[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" EXACT [ChEBI:]
synonym: "16-Methoxy-2,3-dihydro-3-hydroxytabersonine" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLIQIRKAHMVCDD-MMGCJVFTBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04578 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16776
relationship: is_conjugate_base_of CHEBI:58485
is_a: CHEBI:38958

[Term]
id: CHEBI:769
name: 16-methoxytabersonine
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEXBRBWRPNGGEZ-FKBYEOEOBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11675 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16776


[Term]
id: CHEBI:17699
name: 16-hydroxytabersonine
alt_id: CHEBI:11330
alt_id: CHEBI:767
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXUFRJQCBVSCRZ-ACRUOGEOBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11643 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16776


[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 [UniProt:]
synonym: "Polyneuridine aldehyde" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRJNQOSDCDNITN-OYCSSBMJBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11632 "KEGG COMPOUND"
is_a: CHEBI:38481
relationship: has_functional_parent CHEBI:9036

[Term]
id: CHEBI:22899
name: bisdechlorogeodin
alt_id: CHEBI:545632
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" EXACT [ChemIDplus:]
synonym: "bis-dechlorogeodin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCMPRFCVZKOFIT-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1299115 "Beilstein Registry Number"
xref: ChemIDplus:3209-31-2 "CAS Registry Number"
relationship: has_role CHEBI:22582
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCMPRFCVZKOFIT-KRWDZBQOBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03036 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15391
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCMPRFCVZKOFIT-QGZVFWFLBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03040 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15390
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROORDVPLFPIABK-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46722

[Term]
id: CHEBI:46838
name: cyclic carbonate ester
synonym: "cyclic carbonate esters" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGIVSGPRGVABAB-WYUMXYHSCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9769076 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "FMOC" EXACT [ChEBI:]
synonym: "Fmoc group" EXACT [ChEBI:]
synonym: "C15H11O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48606
relationship: has_role CHEBI:51087
is_a: CHEBI:33249

[Term]
id: CHEBI:50849
name: monoethyl carbonate
def: "A carbonate ester that has formula C3H6O3." []
synonym: "carbonic acid monoethyl ester" EXACT [ChEBI:]
synonym: "ethyl carbonate" EXACT [ChEBI:]
synonym: "ethyl hydrogen carbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "etabonic acid" EXACT [ChEBI:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "CCOC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-2-6-3(4)5/h2H2,1H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQDGTJPVBWZJAZ-JLSKMEETCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1740513 "Beilstein Registry Number"
is_a: CHEBI:46722

[Term]
id: CHEBI:50850
name: etabonate ester
synonym: "etabonate esters" EXACT [ChEBI:]
synonym: "etabonate ester" EXACT [ChEBI:]
is_a: CHEBI:46722

[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@@]4(C)[C@@]2([H])CC[C@]4(OC(=O)OCC)C(=O)OCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMKSVUSAATWOCU-HROMYWEYBV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01689 "KEGG DRUG"
xref: DrugBank:DB00873 "DrugBank"
xref: KEGG DRUG:82034-46-6 "CAS Registry Number"
xref: Beilstein:5461012 "Beilstein Registry Number"
xref: ChemIDplus:82034-46-6 "CAS Registry Number"
is_a: CHEBI:50850
relationship: has_functional_parent CHEBI:50848
relationship: has_role CHEBI:35472
is_a: CHEBI:47788
is_a: CHEBI:35346

[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" EXACT [ChEBI:]
is_a: CHEBI:26144
is_a: CHEBI:33308

[Term]
id: CHEBI:46939
name: indolyl carboxylate ester
synonym: "indolyl carboxylate esters" EXACT [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:47778
name: glyceride
alt_id: CHEBI:13730
alt_id: CHEBI:22230
def: "Esters of glycerol (propane-1,2,3-triol) with fatty acids, widely distributed in nature. They are by long-established custom subdivided into triglycerides, 1,2- or 1,3-diglycerides, and 1- or 2-monoglycerides, according to the number and position of acyl groups (not, as one might suppose, the number of glycerol residues). The recommended method for naming individual glycerides is mono-, di- or tri-O-acylglycerol, as appropriate." []
synonym: "glycerides" RELATED [ChEBI:]
synonym: "acylglycerol" EXACT [UniProt:]
synonym: "acylglycerols" EXACT [ChEBI:]
synonym: "glyceride" EXACT [ChEBI:]
synonym: "glycerides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35741
is_a: CHEBI:33308

[Term]
id: CHEBI:18035
name: diglyceride
alt_id: CHEBI:14135
alt_id: CHEBI:23653
alt_id: CHEBI:4481
synonym: "diacylglycerols" EXACT [LIPID MAPS:]
synonym: "diglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "diglycerides" RELATED [ChEBI:]
synonym: "diacylglycerol" EXACT [UniProt:]
synonym: "di-O-acylglycerols" EXACT [ChEBI:]
synonym: "Diglyceride" EXACT [KEGG COMPOUND:]
synonym: "Diacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:]
xref: LIPID MAPS:LMGL0201 "LIPID MAPS class"
xref: KEGG COMPOUND:C00165 "KEGG COMPOUND"
is_a: CHEBI:47778

[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" EXACT [ChEBI:]
synonym: "1,2-diacylglycerol" EXACT [UniProt:]
synonym: "C5H6O5R2" RELATED FORMULA [ChEBI:]
synonym: "OCC(COC([*])=O)OC([*])=O" EXACT 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" EXACT [ChemIDplus:]
synonym: "C23H44O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNSDEDOVXZDMKM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1805171 "Beilstein Registry Number"
xref: ChemIDplus:17863-69-3 "CAS Registry Number"
is_a: CHEBI:49172

[Term]
id: CHEBI:18155
name: (S)-1,2-didecanoylglycerol
alt_id: CHEBI:499
alt_id: CHEBI:49559
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" EXACT [ChemIDplus:]
synonym: "1,2-didecanoyl-sn-glycerol" EXACT [UniProt:]
synonym: "1,2-di-O-decanoylglycerol" EXACT [JCBN:]
synonym: "1,2-Didecanoyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Didecanoylglycerol" EXACT [KEGG COMPOUND:]
synonym: "C23H44O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNSDEDOVXZDMKM-NRFANRHFBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1715874 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03199 "KEGG COMPOUND"
xref: ChemIDplus:60514-49-0 "CAS Registry Number"
is_a: CHEBI:11152
relationship: is_enantiomer_of CHEBI:49181
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNSDEDOVXZDMKM-OAQYLSRUBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8362656 "Beilstein Registry Number"
is_a: CHEBI:11152
relationship: is_enantiomer_of CHEBI:18155

[Term]
id: CHEBI:52323
name: 1,2-dioleoylglycerol
def: "A 1,2-diglyceride that has formula C39H72O5." []
synonym: "1,2-Diolein" EXACT [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" EXACT [ChemIDplus:]
synonym: "C39H72O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\\C=C/CCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFSHUZFNMVJNKX-CLFAGFIQBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2442-61-7 "CAS Registry Number"
xref: Beilstein:1730458 "Beilstein Registry Number"
is_a: CHEBI:49172

[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" EXACT [ChEBI:]
synonym: "1,2-Diacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "D-1,2-Diacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "1,2-diacyl-sn-glycerol" EXACT [UniProt:]
synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMGL02010000 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00641 "KEGG COMPOUND"
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
synonym: "Digalactosyl-diacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "DGDG" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06037 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17815

[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" EXACT [KEGG COMPOUND:]
synonym: "D-Galactosyldiacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "Monogalactosyl-diacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "Monogalactosyldiglyceride" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-3-beta-D-galactosyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "MGDG" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03692 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17815

[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:492
alt_id: CHEBI:11147
synonym: "1,2-Diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "1,2-diacyl-3-[3-(alpha-D-N-acetylneuraminyl)-beta-D-galactosyl]-sn-glycerol" EXACT [UniProt:]
synonym: "C22H33NO18R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C[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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04872 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17615
relationship: is_conjugate_acid_of CHEBI:57832
is_a: CHEBI:24168

[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" EXACT [ChemIDplus:]
synonym: "sn-1,2-dioleoylglycerol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFSHUZFNMVJNKX-LLWMBOQKBS" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMGL02010049 "LIPID MAPS instance"
xref: ChemIDplus:24529-88-2 "CAS Registry Number"
xref: Beilstein:1730457 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "1,3-diglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-diacylglycerols" EXACT [ChEBI:]
synonym: "C5H6O5R2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COC([*])=O)COC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06437 "KEGG COMPOUND"
is_a: CHEBI:18035

[Term]
id: CHEBI:17408
name: monoglyceride
alt_id: CHEBI:2465
alt_id: CHEBI:25377
alt_id: CHEBI:14613
alt_id: CHEBI:18994
synonym: "monoglycerides" EXACT [ChEBI:]
synonym: "monoacylglycerols" EXACT [LIPID MAPS:]
synonym: "Acylglycerol" EXACT [KEGG COMPOUND:]
synonym: "Glyceride" EXACT [KEGG COMPOUND:]
synonym: "Monoglyceride" EXACT [KEGG COMPOUND:]
synonym: "Monoacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "mono-O-acylglycerols" EXACT [ChEBI:]
synonym: "monoacylglycerol" EXACT [UniProt:]
synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01885 "KEGG COMPOUND"
xref: LIPID MAPS:LMGL0101 "LIPID MAPS class"
is_a: CHEBI:47778

[Term]
id: CHEBI:35759
name: 1-monoglyceride
synonym: "1-monoacylglycerols" EXACT [ChEBI:]
synonym: "1-Monoacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "1-monoglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Acylglycerol" EXACT [KEGG COMPOUND:]
synonym: "1-monoglycerides" RELATED [ChEBI:]
synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)COC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01885 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "1-Alkyl-2-acylglycerol" EXACT [SUBMITTER:]
synonym: "2-Acyl-1-alkyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "1-alkyl-2-acyl-sn-glycerols" EXACT [ChEBI:]
synonym: "OC[C@@H](CO[*])OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03201 "KEGG COMPOUND"
is_a: CHEBI:35741
relationship: has_functional_parent CHEBI:17754
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNBCXYSJYXIKQJ-PMERELPUBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1892282 "Beilstein Registry Number"
is_a: CHEBI:52595
relationship: has_functional_parent CHEBI:17754

[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" EXACT [KEGG COMPOUND:]
synonym: "2-Glyceride" EXACT [KEGG COMPOUND:]
synonym: "2-Acylglycerol" EXACT [KEGG COMPOUND:]
synonym: "2-acylglycerol" EXACT [UniProt:]
synonym: "C4H7O4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CO)OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02112 "KEGG COMPOUND"
is_a: CHEBI:17408

[Term]
id: CHEBI:18063
name: 1-O-acyl-3-O-beta-D-galactosyl-sn-glycerol
alt_id: CHEBI:26693
alt_id: CHEBI:10643
alt_id: CHEBI:12840
def: "An 2-monoglyceride having a beta-glactosyl residue at the 3-position." []
synonym: "Gal-beta1->3acyl1Gro" EXACT [KEGG COMPOUND:]
synonym: "Galbeta1->3acyl1Gro" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2-acyloxy-3-hydroxypropyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monogalactosyl-monoacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "sn-3-D-Galactosyl-sn-2-acylglycerol" EXACT [KEGG COMPOUND:]
synonym: "sn-3-D-galactosyl-sn-2-acylglycerol" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04315 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "triacylglycerols" EXACT [LIPID MAPS:]
synonym: "triglycerides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triglycerid" EXACT [ChEBI:]
synonym: "triglycerides" RELATED [ChEBI:]
synonym: "Triacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "Triglyceride" EXACT [KEGG COMPOUND:]
synonym: "triacylglycerol" EXACT [UniProt:]
synonym: "C6H5O6R3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00422 "KEGG COMPOUND"
xref: LIPID MAPS:LMGL0301 "LIPID MAPS class"
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" EXACT [ChEBI:]
synonym: "very-low-density lipoprotein triglycerides" EXACT [ChEBI:]
synonym: "VLDL triglyceride" EXACT [ChEBI:]
is_a: CHEBI:17855

[Term]
id: CHEBI:38064
name: heteroarenecarboxylate ester
synonym: "heteroarenecarboxylate esters" EXACT [ChEBI:]
synonym: "heteroarenecarboxylate ester" EXACT [ChEBI:]
is_a: CHEBI:33308

[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
relationship: has_functional_parent CHEBI:4682

[Term]
id: CHEBI:46874
name: alpha-amino acid ester
alt_id: CHEBI:10209
alt_id: CHEBI:13239
alt_id: CHEBI:22441
synonym: "alpha-amino acid esters" EXACT [ChEBI:]
synonym: "alpha-Amino acid ester" EXACT [KEGG COMPOUND:]
synonym: "An alpha-amino acid ester" EXACT [UniProt:]
xref: KEGG COMPOUND:C03317 "KEGG COMPOUND"
is_a: CHEBI:33308

[Term]
id: CHEBI:50852
name: glycinyl ester
synonym: "glycinyl esters" EXACT [ChEBI:]
synonym: "glycinate esters" EXACT [ChEBI:]
synonym: "glycinate ester" EXACT [ChEBI:]
synonym: "glycinyl ester" EXACT [ChEBI:]
is_a: CHEBI:46874

[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" EXACT [ChemIDplus:]
synonym: "hydrocortamate" RELATED INN [ChemIDplus:]
synonym: "hydrocortamatum" EXACT INN [ChemIDplus:]
synonym: "hidrocortamato" EXACT 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@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(=O)CN(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWFVLWGEFDIZMJ-FOMYWIRZBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76-47-1 "CAS Registry Number"
xref: DrugBank:DB00769 "DrugBank"
xref: NIST Chemistry WebBook:76-47-1 "CAS Registry Number"
xref: Beilstein:2316706 "Beilstein Registry Number"
is_a: CHEBI:50852
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
relationship: has_functional_parent CHEBI:16962
is_a: CHEBI:24261

[Term]
id: CHEBI:27621
name: L-Arginine ester
alt_id: CHEBI:21237
alt_id: CHEBI:6186
is_a: CHEBI:46874

[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:13183
alt_id: CHEBI:21414
alt_id: CHEBI:6315
def: "A L-tyrosyl ester that has formula C10H13NO6S." []
synonym: "methyl O-sulfo-L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tyrosine methyl ester 4-sulfate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBDFIILFQPTRLI-IIRYSFAPDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04201 "KEGG COMPOUND"
is_a: CHEBI:37862

is_a: CHEBI:21415

[Term]
id: CHEBI:17215
name: methyl L-tyrosinate
alt_id: CHEBI:13182
alt_id: CHEBI:21413
alt_id: CHEBI:6314
def: "A L-tyrosyl ester that has formula C10H13NO3." []
synonym: "methyl L-tyrosinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tyr-OMe" EXACT [JCBN:]
synonym: "Tyrosine methyl ester" EXACT [ChemIDplus:]
synonym: "L-tyrosine methyl ester" EXACT [UniProt:]
synonym: "L-Tyrosine methyl ester" EXACT [KEGG COMPOUND:]
synonym: "C10H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)[C@@H](N)Cc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWZPENIJLUWBSY-VIFPVBQEBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1080-06-4 "CAS Registry Number"
xref: KEGG COMPOUND:1080-06-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03404 "KEGG COMPOUND"
is_a: CHEBI:21415

[Term]
id: CHEBI:35855
name: L-valinyl ester
synonym: "L-valinyl ester" EXACT [ChEBI:]
synonym: "L-valinyl esters" EXACT [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" EXACT [ChemIDplus:]
synonym: "L-Valine ester with 9-((2-hydroxyethoxy)methyl)guanine" EXACT [ChemIDplus:]
synonym: "C13H20N6O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDOVUKNUBWVHOX-ALYQVPJWDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8160931 "Beilstein Registry Number"
xref: ChemIDplus:124832-26-4 "CAS Registry Number"
is_a: CHEBI:35855
relationship: has_functional_parent CHEBI:16235
relationship: has_role CHEBI:36044

[Term]
id: CHEBI:35953
name: L-lysyl ester
is_a: CHEBI:46874

[Term]
id: CHEBI:48147
name: tetracenecarboxylate ester
synonym: "tetracenecarboxylate esters" EXACT [ChEBI:]
synonym: "tetracenecarboxylate ester" EXACT [ChEBI:]
is_a: CHEBI:33308
relationship: has_parent_hydride CHEBI:32600

[Term]
id: CHEBI:48451
name: pyrimidinecarboxylate ester
synonym: "pyrimidinecarboxylate esters" EXACT [ChEBI:]
is_a: CHEBI:39447
is_a: CHEBI:33308

[Term]
id: CHEBI:39721
name: ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate
is_a: CHEBI:48451
is_a: CHEBI:38338
is_a: CHEBI:38340

[Term]
id: CHEBI:518807
name: ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
alt_id: CHEBI:44298
is_a: CHEBI:48451

[Term]
id: CHEBI:48627
name: bipiperidinecarboxylate ester
synonym: "bipiperidinecarboxylate esters" EXACT [ChEBI:]
is_a: CHEBI:48576
is_a: CHEBI:33308

[Term]
id: CHEBI:105985
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
alt_id: CHEBI:41623
is_a: CHEBI:48626
is_a: CHEBI:48627

[Term]
id: CHEBI:48630
name: piperidinecarboxylate ester
synonym: "piperidinecarboxylate esters" EXACT [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:48663
name: biphenylyl carboxylate ester
synonym: "biphenylyl carboxylic esters" EXACT [ChEBI:]
synonym: "biphenyl carboxylic esters" EXACT [ChEBI:]
synonym: "biphenylyl carboxylic ester" EXACT [ChEBI:]
synonym: "biphenylyl carboxylate esters" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXQYJDWWXUUYCC-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849762 "Patent"
is_a: CHEBI:48663
relationship: has_part CHEBI:48508

[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" EXACT [Patent:]
synonym: "C27H27F3O3" RELATED FORMULA [ChEBI:]
synonym: "CCCC(C(=O)OCC)c1cc(OCc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPNCIWGMSIVXLX-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849762 "Patent"
relationship: has_part CHEBI:48508
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGINQAZHBVGROK-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849762 "Patent"
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
alt_id: CHEBI:545758
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFVVQRJOGUKCEG-XTWPYSKKBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:480-82-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:480-82-0 "CAS Registry Number"
xref: ChemIDplus:480-82-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10326 "KEGG COMPOUND"
xref: ChemIDplus:4324630 "Beilstein Registry Number"
xref: Beilstein:4704139 "Beilstein Registry Number"
is_a: CHEBI:38522
is_a: CHEBI:33308

[Term]
id: CHEBI:23396
name: cortisol ester
synonym: "cortisol esters" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:17650
is_a: CHEBI:33308

[Term]
id: CHEBI:16473
name: cortisol 21-sulfate
alt_id: CHEBI:3895
alt_id: CHEBI:23395
alt_id: CHEBI:14025
def: "A cortisol ester that has formula C21H30O8S." []
synonym: "(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione" EXACT [ChemIDplus:]
synonym: "11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate" EXACT [ChemIDplus:]
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cortisol-21-sulfate" EXACT [ChemIDplus:]
synonym: "Cortisol 21-sulfate" EXACT [KEGG COMPOUND:]
synonym: "cortisol 21-sulfate" EXACT [UniProt:]
synonym: "C21H30O8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOVLCJDINAUYJW-WBHPXGTNDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02822 "KEGG COMPOUND"
xref: ChemIDplus:1253-43-6 "CAS Registry Number"
is_a: CHEBI:16158

is_a: CHEBI:23396

[Term]
id: CHEBI:17609
name: cortisol 21-acetate
alt_id: CHEBI:14024
alt_id: CHEBI:250313
alt_id: CHEBI:23394
alt_id: CHEBI:3894
def: "A cortisol ester that has formula C23H32O6." []
synonym: "hydrocortisone 21-acetate" EXACT [ChEBI:]
synonym: "cortisol acetate" EXACT [ChEBI:]
synonym: "21-O-acetylcortisol" EXACT [JCBN:]
synonym: "11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrocortisone acetate" EXACT [KEGG COMPOUND:]
synonym: "Cortell" EXACT [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@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALEXXDVDDISNDU-JZYPGELDBC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02030093 "LIPID MAPS instance"
xref: DrugBank:DB00741 "DrugBank"
xref: KEGG DRUG:D00165 "KEGG DRUG"
xref: Beilstein:2066841 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02821 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-03-3 "CAS Registry Number"
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" EXACT [KEGG DRUG:]
synonym: "Hydrocortisone disodium phosphate" EXACT [ChemIDplus:]
synonym: "Sodium hydrocortisone 21-phosphate" EXACT [ChemIDplus:]
synonym: "disodium 11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cortisol 21-phosphate" EXACT [ChemIDplus:]
synonym: "Hydrocortisone 21-sodium phosphate" EXACT [ChemIDplus:]
synonym: "Cortisol 21-(disodium phosphate)" EXACT [ChemIDplus:]
synonym: "Hydrocortone Phosphate" EXACT [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@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H29O8P.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYJIRNNXCHOUTQ-QAPATHRADY" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00741 "DrugBank"
xref: KEGG DRUG:D00977 "KEGG DRUG"
xref: KEGG DRUG:6000-74-4 "CAS Registry Number"
is_a: CHEBI:23396
is_a: CHEBI:36944

[Term]
id: CHEBI:31674
name: cortisol 17-butyrate
alt_id: CHEBI:615027
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" EXACT [KEGG DRUG:]
synonym: "Hydrocortisone 17-butyrate" EXACT [ChemIDplus:]
synonym: "17-O-butyrylcortisol" EXACT [ChEBI:]
synonym: "Hydrocortisone-17alpha-butyrate" EXACT [ChemIDplus:]
synonym: "H-17-B" EXACT [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@@]4(C)[C@@]2([H])CC[C@]4(OC(=O)CCC)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMCQMVFGOVHVNG-TUFAYURCBW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01619 "KEGG DRUG"
xref: DrugBank:DB00741 "DrugBank"
xref: ChemIDplus:13609-67-1 "CAS Registry Number"
xref: Beilstein:3634702 "Beilstein Registry Number"
xref: CiteXplore:2265088 "PubMed citation"
xref: KEGG DRUG:13609-67-1 "CAS Registry Number"
is_a: CHEBI:23396
relationship: has_role CHEBI:50177

[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" EXACT [ChemIDplus:]
synonym: "Hydrocortisone valerate" EXACT [ChemIDplus:]
synonym: "C26H38O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@@]4(C)[C@@]2([H])CC[C@]4(OC(=O)CCCC)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZCHYNWYXKICIO-FZNHGJLXBW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00741 "DrugBank"
xref: Beilstein:5165087 "Beilstein Registry Number"
xref: ChemIDplus:57524-89-7 "CAS Registry Number"
is_a: CHEBI:24261
is_a: CHEBI:23396
is_a: CHEBI:50871

[Term]
id: CHEBI:31676
name: hydrocortisone caproate
alt_id: CHEBI:519577
def: "The 21-O-hexanoyl derivative of hydrocortisone." []
synonym: "11beta,17,21-Trihydroxypregn-4-ene-3,20-dione 21-hexanoate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZSVYVIYKBHVMV-FOMYWIRZBT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02030129 "LIPID MAPS instance"
xref: ChemIDplus:3593-96-2 "CAS Registry Number"
xref: KEGG COMPOUND:C13422 "KEGG COMPOUND"
xref: KEGG COMPOUND:3593-96-2 "CAS Registry Number"
xref: Beilstein:3020664 "Beilstein Registry Number"
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
relationship: has_functional_parent CHEBI:17650

[Term]
id: CHEBI:50871
name: valerate ester
synonym: "pentanoate esters" EXACT [ChEBI:]
synonym: "pentanoate ester" EXACT [ChEBI:]
synonym: "valerate ester" EXACT [ChEBI:]
synonym: "valerate esters" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "enoate esters" EXACT [ChEBI:]
synonym: "enoate" EXACT [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])C(=O)O[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:51737

[Term]
id: CHEBI:50424
name: acrylate ester
synonym: "prop-2-enoate ester" EXACT [ChEBI:]
synonym: "2-propenoate esters" EXACT [ChEBI:]
synonym: "2-propenoate ester" EXACT [ChEBI:]
synonym: "acrylate esters" EXACT [ChEBI:]
synonym: "prop-2-enoate esters" EXACT [ChEBI:]
is_a: CHEBI:51702

[Term]
id: CHEBI:3245
name: butyl acrylate
def: "An acrylate ester that has formula C7H12O2." []
synonym: "n-Butyl acrylate" EXACT [ChemIDplus:]
synonym: "n-Butyl propenoate" EXACT [ChemIDplus:]
synonym: "Butyl acrylate" EXACT [KEGG COMPOUND:]
synonym: "butyl acrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "butyl prop-2-enoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOC(=O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQEYYJKEWSMYFG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10921 "KEGG COMPOUND"
xref: KEGG COMPOUND:141-32-2 "CAS Registry Number"
is_a: CHEBI:50424

[Term]
id: CHEBI:4913
name: etretinate
alt_id: CHEBI:104193
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" EXACT [ChemIDplus:]
synonym: "etretinatum" EXACT INN [ChemIDplus:]
synonym: "3,7-Dimethyl-9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonanetetraenoic acid ethyl ester" EXACT [ChemIDplus:]
synonym: "Ethyl (all-E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate" EXACT [ChemIDplus:]
synonym: "etretinato" EXACT INN [ChemIDplus:]
synonym: "etretinate" RELATED INN [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQMNCQVAMBCHCO-DJRRULDNBE" EXACT InChIKey [ChEBI:]
xref: Patent:US4215215 "Patent"
xref: KEGG DRUG:D00316 "KEGG DRUG"
xref: DrugBank:DB00926 "DrugBank"
xref: Patent:DE2414619 "Patent"
xref: ChemIDplus:54350-48-0 "CAS Registry Number"
xref: Beilstein:2225606 "Beilstein Registry Number"
xref: Patent:US4105681 "Patent"
xref: LIPID MAPS:LMPR01090046 "LIPID MAPS instance"
is_a: CHEBI:26537
relationship: has_role CHEBI:50176
is_a: CHEBI:51702

[Term]
id: CHEBI:488388
name: methyl (2E)-2-(2-\{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy\}phenyl)-3-methoxyprop-2-enoate
alt_id: CHEBI:40909
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMBQHHVBBHTQBF-UOUCRYGSBL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102070001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01433 "KEGG COMPOUND"
xref: KEGG COMPOUND:18524-94-2 "CAS Registry Number"
is_a: CHEBI:38606
is_a: CHEBI:22798
is_a: CHEBI:51702

[Term]
id: CHEBI:18370
name: 7-deoxyloganin
alt_id: CHEBI:12255
alt_id: CHEBI:4418
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMQDRMAGRMXYSX-SCHFUKFYBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:26660-57-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06071 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15771
is_a: CHEBI:51737

[Term]
id: CHEBI:53436
name: ethylene glycol dimethacrylate
def: "The 1,2-bis(methacryloyl) derivative of ethylene glycol." []
synonym: "Ethanediol dimethacrylate" EXACT [ChemIDplus:]
synonym: "Ethyldiol methacrylate" EXACT [ChemIDplus:]
synonym: "Methacrylic acid ethylene ester" EXACT [ChemIDplus:]
synonym: "Ethylene methacrylate" EXACT [ChemIDplus:]
synonym: "Ethylene glycol dimethacrylate" EXACT [ChemIDplus:]
synonym: "Ethylene glycol bis(methacrylate)" EXACT [ChemIDplus:]
synonym: "1,2-Bis(Methacryloyloxy)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "2-(Methacryloyloxy)ethyl 2-methylacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Ethanediol dimethacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "ethane-1,2-diyl bis(2-methylacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyldiol metacrylate" EXACT [ChemIDplus:]
synonym: "1,2-Bis(methacryloyloxy)ethane" EXACT [ChemIDplus:]
synonym: "Ethylenedimethyacrylate" EXACT [ChemIDplus:]
synonym: "Glycol dimethacrylate" EXACT [ChemIDplus:]
synonym: "Diglycol dimethacrylate" EXACT [ChemIDplus:]
synonym: "Ethylene dimethacrylate" EXACT [ChemIDplus:]
synonym: "1,2-Ethanediyl 2-methyl-2-propenoate" EXACT [ChemIDplus:]
synonym: "2-methyl-2-propenoic acid 1,2-ethanediyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "EGDMA" EXACT [ChEBI:]
synonym: "C10H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C(=O)OCCOC(=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-UHFFFAOYAH" RELATED InChIKey [ChEBI:]
xref: Gmelin:637376 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:97-90-5 "CAS Registry Number"
xref: CiteXplore:11714252 "PubMed citation"
xref: Beilstein:1776663 "Beilstein Registry Number"
xref: CiteXplore:10444249 "PubMed citation"
xref: ChemIDplus:97-90-5 "CAS Registry Number"
is_a: CHEBI:51702
relationship: has_role CHEBI:50684
relationship: has_functional_parent CHEBI:30742

[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" EXACT [ChemIDplus:]
synonym: "2-hydroxypropyl methacrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxypropylmethacrylate" EXACT [ChemIDplus:]
synonym: "beta-Hydroxypropyl methacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "HPMA" EXACT [ChEBI:]
synonym: "2-Hydroxypropyl 2-methylacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Hydroxypropyl methacrylate" EXACT [ChemIDplus:]
synonym: "C7H12O3" RELATED FORMULA [ChEBI:]
synonym: "CC(O)COC(=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHSHLMUCYSAUQU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:2061103 "Gmelin Registry Number"
xref: CiteXplore:11714252 "PubMed citation"
xref: Beilstein:1752228 "Beilstein Registry Number"
xref: CiteXplore:10444249 "PubMed citation"
xref: ChemIDplus:923-26-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:923-26-2 "CAS Registry Number"
is_a: CHEBI:51702
relationship: has_functional_parent CHEBI:16997

[Term]
id: CHEBI:34288
name: 2-hydroxyethyl methacrylate
def: "The monomethacryloyl derivative of ethylene glycol." []
synonym: "2-Hydroxyethyl 2-methylacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "Ethylene glycol monomethacrylate" EXACT [ChemIDplus:]
synonym: "Glycol methacrylate" EXACT [ChemIDplus:]
synonym: "2-Hydroxyethyl methacrylate" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyethylmethacrylate" EXACT [ChemIDplus:]
synonym: "beta-Hydroxyethyl methacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Ethanediol mono(2-methyl)-2-propenoate" EXACT [NIST Chemistry WebBook:]
synonym: "HEMA" EXACT [KEGG COMPOUND:]
synonym: "Ethylene glycol methacrylate" EXACT [ChemIDplus:]
synonym: "2-hydroxyethyl methacrylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxyethyl methacrylate" EXACT [ChemIDplus:]
synonym: "2-(Methacryloyloxy)ethanol" EXACT [ChemIDplus:]
synonym: "Glycol monomethacrylate" EXACT [ChemIDplus:]
synonym: "C6H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C(=O)OCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOBHKFSMXKNTIM-UHFFFAOYAH" RELATED InChIKey [ChEBI:]
xref: Gmelin:936557 "Gmelin Registry Number"
xref: Beilstein:1071583 "Beilstein Registry Number"
xref: CiteXplore:11714252 "PubMed citation"
xref: CiteXplore:10444249 "PubMed citation"
xref: ChemIDplus:868-77-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:868-77-9 "CAS Registry Number"
xref: KEGG COMPOUND:868-77-9 "CAS Registry Number"
is_a: CHEBI:51702
relationship: has_functional_parent CHEBI:30742

[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" EXACT [ChemIDplus:]
synonym: "Methacrylate de methyle" EXACT [ChemIDplus:]
synonym: "Methacrylsaeuremethyl ester" EXACT [ChemIDplus:]
synonym: "Methyl 2-methyl-2-propenoate" EXACT [ChemIDplus:]
synonym: "Methyl alpha-methylacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "MMA" EXACT [KEGG COMPOUND:]
synonym: "Methyl 2-methylacrylate" EXACT [NIST Chemistry WebBook:]
synonym: "2-(Methoxycarbonyl)-1-propene" EXACT [ChemIDplus:]
synonym: "2-Methylacrylic acid methyl ester" EXACT [ChemIDplus:]
synonym: "Methyl-methacrylat" EXACT [ChemIDplus:]
synonym: "Methyl methacrylate" EXACT [KEGG COMPOUND:]
synonym: "Methyl methylacrylate" EXACT [ChemIDplus:]
synonym: "Methyl 2-methylpropenoate" EXACT [KEGG COMPOUND:]
synonym: "2-Methyl-2-propenoic acid methyl ester" EXACT [ChemIDplus:]
synonym: "Methacrylic acid methyl ester" EXACT [ChemIDplus:]
synonym: "C5H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVQNEPGJFQJSBK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:80-62-6 "CAS Registry Number"
xref: KEGG COMPOUND:80-62-6 "CAS Registry Number"
xref: CiteXplore:11714252 "PubMed citation"
xref: CiteXplore:10444249 "PubMed citation"
xref: NIST Chemistry WebBook:80-62-6 "CAS Registry Number"
xref: Gmelin:2691 "Gmelin Registry Number"
xref: Beilstein:605459 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14527 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "ynoate" EXACT [ChEBI:]
synonym: "ynoates" EXACT [ChEBI:]
synonym: "[*]C#CC(=O)O[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:51737

[Term]
id: CHEBI:51740
name: ethyl propiolate
alt_id: CHEBI:181399
def: "A ynoate ester that has formula C5H6O2." []
synonym: "ethyl prop-2-ynoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Ethoxycarbonyl)acetylene" EXACT [NIST Chemistry WebBook:]
synonym: "Ethyl acetylenecarboxylate" EXACT [NIST Chemistry WebBook:]
synonym: "Ethyl propynoate" EXACT [ChEBI:]
synonym: "Propiolic acid ethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "2-Propynoic acid, ethyl ester" EXACT [ChemIDplus:]
synonym: "C5H6O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMVJYQGSRWVMQV-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:623-47-2 "CAS Registry Number"
xref: ChemIDplus:623-47-2 "CAS Registry Number"
xref: Beilstein:878250 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Methyloctyne carboxylate" EXACT [ChemIDplus:]
synonym: "2-Nonynoic acid methyl ester" EXACT [ChemIDplus:]
synonym: "1-Octynecarboxylic acid, methyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "methyl non-2-ynoate" EXACT [ChemIDplus:]
synonym: "Methyl octyne carbonate" EXACT [ChemIDplus:]
synonym: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC#CC(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTLJTUMJJWVCTL-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111-80-8 "CAS Registry Number"
xref: Beilstein:1759870 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:111-80-8 "CAS Registry Number"
is_a: CHEBI:51743

[Term]
id: CHEBI:6887
name: methylphenidate
alt_id: CHEBI:149842
def: "A carboxylic ester that has formula C14H19NO2." []
synonym: "metilfenidato" EXACT INN [ChemIDplus:]
synonym: "methyl alpha-phenyl-alpha-(2-piperidyl)acetate" EXACT [NIST Chemistry WebBook:]
synonym: "methylphenidan" EXACT [ChemIDplus:]
synonym: "Methylphenidate" EXACT [KEGG COMPOUND:]
synonym: "alpha-phenyl-2-piperidineacetic acid methyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Daytrana" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "methyl alpha-phenyl-alpha-2-piperidinylacetate" EXACT [NIST Chemistry WebBook:]
synonym: "methylphenidate" RELATED INN [KEGG DRUG:]
synonym: "methyl phenidylacetate" EXACT [ChemIDplus:]
synonym: "methylphenidatum" EXACT INN [ChemIDplus:]
synonym: "methyl phenyl(piperidin-2-yl)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H19NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C(C1CCCCN1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:113-45-1 "CAS Registry Number"
xref: DrugBank:DB00422 "DrugBank"
xref: KEGG DRUG:D04999 "KEGG DRUG"
xref: Beilstein:200061 "Beilstein Registry Number"
xref: ChemIDplus:113-45-1 "CAS Registry Number"
xref: KEGG COMPOUND:113-45-1 "CAS Registry Number"
xref: Patent:US2957880 "Patent"
xref: KEGG COMPOUND:C07196 "KEGG COMPOUND"
xref: Patent:US2507631 "Patent"
is_a: CHEBI:33308
relationship: is_conjugate_base_of CHEBI:51856

[Term]
id: CHEBI:51857
name: methyl (S)-phenyl[(S)-piperidin-2-yl]acetate
alt_id: CHEBI:156617
def: "A methylphenidate that has formula C14H19NO2." []
synonym: "methyl (2S)-phenyl[(2S)-piperidin-2-yl]acetate" EXACT [ChEBI:]
synonym: "C14H19NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCN1)[C@@]([H])(C(=O)OC)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-STQMWFEEBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6116308 "Beilstein Registry Number"
is_a: CHEBI:6887
relationship: is_enantiomer_of CHEBI:51860

[Term]
id: CHEBI:51860
name: methyl (R)-phenyl[(R)-piperidin-2-yl]acetate
alt_id: CHEBI:157397
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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-CHWSQXEVBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6116309 "Beilstein Registry Number"
is_a: CHEBI:6887
relationship: is_enantiomer_of CHEBI:51857

[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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-OLZOCXBDBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6208211 "Beilstein Registry Number"
is_a: CHEBI:6887
relationship: is_enantiomer_of CHEBI:51862

[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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-QWHCGFSZBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:7974782 "Beilstein Registry Number"
is_a: CHEBI:6887
relationship: is_enantiomer_of CHEBI:51861

[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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20NO2/h15H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUGOZIWVEXMGBE-HPKJQZRUCH" EXACT 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" EXACT [ChEBI:]
synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:15884

[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" EXACT [KEGG COMPOUND:]
synonym: "3-Acetyltropine" EXACT [KEGG COMPOUND:]
synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol acetate (ester)" EXACT [NIST Chemistry WebBook:]
synonym: "C10H17NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDIDMOWWLBGYPG-MYJAWHEDBS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3423-27-6 "CAS Registry Number"
xref: KEGG COMPOUND:3423-27-6 "CAS Registry Number"
xref: ChemIDplus:3423-27-6 "CAS Registry Number"
is_a: CHEBI:52656

[Term]
id: CHEBI:52657
name: O-acylpseudotropine
def: "Pseudotropine substituted at oxygen by an acyl group." []
synonym: "O-acylpseudotropines" EXACT [ChEBI:]
synonym: "C9H14NO2R" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:33308
relationship: has_functional_parent CHEBI:15742

[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" EXACT INN [ChEBI:]
synonym: "9-(+)-Trachelanthylretronecine" EXACT [KEGG COMPOUND:]
synonym: "Intermedina" EXACT 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: "Intermedine" EXACT [KEGG COMPOUND:]
synonym: "beta-MSH" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFVVQRJOGUKCEG-OPQSFPLABF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3594490 "Beilstein Registry Number"
xref: KEGG COMPOUND:10285-06-0 "CAS Registry Number"
xref: ChemIDplus:10285-06-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10330 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "1-alkanoyloxy-1H-pyrrole-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxysuccinates" EXACT [ChEBI:]
synonym: "N-hydroxysuccinate ester" EXACT [ChEBI:]
synonym: "N-hydroxysuccinimide esters" EXACT [ChEBI:]
synonym: "N-hydroxysuccinate" EXACT [ChEBI:]
synonym: "C5H4NO4R" RELATED FORMULA [ChEBI:]
synonym: "[*]C(=O)ON1C(=O)CCC1=O" EXACT 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" EXACT [ChemIDplus:]
synonym: "carbimazol" EXACT [ChemIDplus:]
synonym: "Carbimazol" EXACT [ChemIDplus:]
synonym: "Carbimazolum" EXACT [ChemIDplus:]
synonym: "Athyromazole" EXACT [ChemIDplus:]
synonym: "Carbinazole" EXACT [DrugBank:]
synonym: "ethyl 3-methyl-2-thioxo-2,3-dihydro-1H-imidazole-1-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbethoxymethimazole" EXACT [ChemIDplus:]
synonym: "Ethyl 3-methyl-2-thioimidazoline-1-carboxylate" EXACT [ChemIDplus:]
synonym: "C7H10N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)n1ccn(C)c1=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFOYWRHIYXMDOT-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22232-54-8 "CAS Registry Number"
xref: KEGG DRUG:D07616 "KEGG DRUG"
xref: CiteXplore:1502708 "PubMed citation"
xref: NIST Chemistry WebBook:22232-54-8 "CAS Registry Number"
xref: Beilstein:0144339 "Beilstein Registry Number"
xref: Patent:US2815349 "Patent"
xref: DrugBank:DB00389 "DrugBank"
xref: Patent:US2671088 "Patent"
xref: ChEMBL:18954039 "PubMed citation"
xref: KEGG COMPOUND:C07615 "KEGG COMPOUND"
xref: KEGG COMPOUND:22232-54-8 "CAS Registry Number"
is_a: CHEBI:24780
is_a: CHEBI:33308
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:50671

[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" EXACT [ChEBI:]
synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate" EXACT [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" EXACT [ChEBI:]
synonym: "C28H31NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)CNC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZGVEKPRDOIXJY-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07534 "KEGG DRUG"
xref: Patent:US4138581 "Patent"
xref: KEGG COMPOUND:30392-40-6 "CAS Registry Number"
xref: ChemIDplus:30392-40-6 "CAS Registry Number"
xref: Beilstein:2229527 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06853 "KEGG COMPOUND"
xref: DrugBank:DB00901 "DrugBank"
xref: Patent:DE2015573 "Patent"
is_a: CHEBI:23981
is_a: CHEBI:33308
is_a: CHEBI:51307
is_a: CHEBI:50995
is_a: CHEBI:35681
relationship: has_role CHEBI:35523
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35522
relationship: has_role CHEBI:50266

[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: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium methanesulfonate" EXACT [IUPAC:]
synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate methanesulfonate" EXACT [ChemIDplus:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate mesylate" EXACT [ChEBI:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" EXACT [ChEBI:]
synonym: "N-(2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl)-2-methylpropan-2-aminium mesylate" EXACT [ChEBI:]
synonym: "bitolterol methanesulfonate salt" EXACT [ChEBI:]
synonym: "4-(2-(tert-butylamino)-1-hydroxyethyl)-o-phenylene di-p-toluate mesylate" EXACT [ChEBI:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "bitolterol mesilate" EXACT [KEGG DRUG:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate methanesulfonate" EXACT [ChEBI:]
synonym: "bitolterol mesilat" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC28H32NO5.CH3O3S/h29H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HODFCFXCOMKRCG-OCZALCDSCQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00684 "KEGG DRUG"
xref: Beilstein:4103660 "Beilstein Registry Number"
xref: DrugBank:DB00901 "DrugBank"
xref: ChemIDplus:30392-41-7 "CAS Registry Number"
is_a: CHEBI:38037
relationship: has_part CHEBI:3133
is_a: CHEBI:33308
is_a: CHEBI:51307
is_a: CHEBI:35681
relationship: has_role CHEBI:35523
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35522

[Term]
id: CHEBI:59190
name: (R)-bitolterol mesylate
def: "The methanesulfonate salt of (R)-bitolterol." []
synonym: "(R)-bitolterol methanesulfonate salt" EXACT [ChEBI:]
synonym: "(R)-bitolterol mesilate" EXACT [ChEBI:]
synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" EXACT [ChEBI:]
synonym: "N-[(2R)-2-{3,4-bis[(4-methylbenzoyl)oxy]phenyl}-2-hydroxyethyl]-2-methylpropan-2-aminium methanesulfonate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H32NO5.CH3O3S/h29H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HODFCFXCOMKRCG-FKIHFURYDK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00901 "DrugBank"
is_a: CHEBI:3134
relationship: is_enantiomer_of CHEBI:59191

[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" EXACT [IUPAC:]
synonym: "(S)-bitolterol mesilate" EXACT [ChEBI:]
synonym: "(S)-bitolterol methanesulfonate salt" EXACT [ChEBI:]
synonym: "(S)-bitolterol mesilat" EXACT [ChEBI:]
synonym: "4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate) mesylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC28H32NO5.CH3O3S/h29H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HODFCFXCOMKRCG-ZOTULAIFDC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00901 "DrugBank"
is_a: CHEBI:3134
relationship: is_enantiomer_of CHEBI:59190

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZGVEKPRDOIXJY-QHCPKHFHBD" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00901 "DrugBank"
is_a: CHEBI:3133
relationship: is_enantiomer_of CHEBI:59189

[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)" EXACT [ChEBI:]
synonym: "C28H31NO5" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@H](O)CNC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZGVEKPRDOIXJY-HSZRJFAPBC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00901 "DrugBank"
is_a: CHEBI:3133
relationship: is_enantiomer_of CHEBI:59188

[Term]
id: CHEBI:51277
name: thioester
def: "A compound of general formula RC(=O)SR'." []
synonym: "thioesters" EXACT [ChEBI:]
synonym: "thiol ester" EXACT [ChEBI:]
synonym: "[*]C(=O)S[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:36586
is_a: CHEBI:26959

[Term]
id: CHEBI:51280
name: S-methyl thioacetate
alt_id: CHEBI:51279
alt_id: CHEBI:38533
def: "A thioester that has formula C3H6OS." []
synonym: "CH3C(O)SCH3" EXACT [NIST Chemistry WebBook:]
synonym: "methyl ethanethioate" EXACT [NIST Chemistry WebBook:]
synonym: "S-methyl ethanethioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanethiol acetate" EXACT [ChemIDplus:]
synonym: "methyl thioacetate" EXACT [ChemIDplus:]
synonym: "thioacetic acid S-methyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "methylthioacetate" EXACT [ChemIDplus:]
synonym: "ethanethioic acid, S-methyl ester" EXACT [ChemIDplus:]
synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CSC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6OS/c1-3(4)5-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OATSQCXMYKYFQO-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1534-08-3 "CAS Registry Number"
xref: Beilstein:1736664 "Beilstein Registry Number"
xref: Gmelin:1316927 "Gmelin Registry Number"
xref: ChemIDplus:1534-08-3 "CAS Registry Number"
is_a: CHEBI:51277
relationship: has_functional_parent CHEBI:16555

[Term]
id: CHEBI:38534
name: 1-(methylsulfanyl)acetaldoxime
def: "An aldoxime that has formula C3H7NOS." []
synonym: "Methyl N-hydroxyacetimidothioate" EXACT [ChemIDplus:]
synonym: "methyl N-hydroxyethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methomyl oxime" EXACT [ChemIDplus:]
synonym: "1-(Methylthio)acetaldoxime" EXACT [ChemIDplus:]
synonym: "1-(Methylthio)acetaldehyde oxime" EXACT [ChemIDplus:]
synonym: "Methyl thioacetohydroxamate" EXACT [ChemIDplus:]
synonym: "Methyl N-hydroxyethanimidothioate" EXACT [ChemIDplus:]
synonym: "C3H7NOS" RELATED FORMULA [ChemIDplus:]
synonym: "CSC(C)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NOS/c1-3(4-5)6-2/h5H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYEVWCPZVQACAE-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13749-94-5 "CAS Registry Number"
xref: Beilstein:1901214 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:51280
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: "Generic name for any derivative of coenzyme A in which the thiol group is in thioester linkage with an acyl group." []
synonym: "Acyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Acyl coenzyme A" EXACT [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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:9029-97-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00040 "KEGG COMPOUND"
is_a: CHEBI:51277
relationship: is_conjugate_acid_of CHEBI:58342
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:49173
name: 2-hydroxy-3-methylacyl-CoA
synonym: "2-hydroxy-3-methylacyl-CoA" EXACT [ChEBI:]
synonym: "2-hydroxy-3-methylacyl-CoAs" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58783

[Term]
id: CHEBI:29140
name: cis-dec-4-enoyl-CoA
def: "An acyl-CoA that has formula C31H52N7O17P3S." []
synonym: "4-cis-decenoyl-CoA" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTOYQSMKQWCWOX-PCDVVWHHDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:15489
name: 3-oxoacyl-CoA
alt_id: CHEBI:11868
alt_id: CHEBI:1629
alt_id: CHEBI:13606
def: "An acyl CoA thioester in which the S-acyl group has a 3-oxo substituent." []
synonym: "3-oxoacyl-CoA" EXACT [UniProt:]
synonym: "3-Oxoacyl-CoA" EXACT [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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00264 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57347

[Term]
id: CHEBI:15371
name: 3-oxopristanoyl-CoA
alt_id: CHEBI:10739
alt_id: CHEBI:20179
alt_id: CHEBI:1650
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 [ChEBI:]
synonym: "3-Oxopristanoyl-CoA" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h42-43,54-55,57,59H,41H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQFYRDGBRBDQQG-FNRHPHMTDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07297 "KEGG COMPOUND"
is_a: CHEBI:15489
relationship: is_conjugate_acid_of CHEBI:57291
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:52135
name: steroidal acyl-CoA
def: "An acyl-CoA derivative in which the acyl group involved in the thioester linkage is part of a steroid C-17 side-chain." []
synonym: "steroidal acyl-CoAs" EXACT [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:23197
name: cholestanoyl-CoA
def: "A steroidal acyl-CoA formed by thioester formation between CoA and any derivative of cholestan-26-oic acid." []
synonym: "cholestanoyl-CoAs" EXACT [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
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" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA" EXACT [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(C)C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C49H82N7O21P3S/c1-25(28-9-10-29-36-30(18-34(60)49(28,29)7)48(6)14-12-27(57)19-47(48,5)20-32(36)59)8-11-31(58)26(2)45(65)81-17-16-51-35(61)13-15-52-43(64)40(63)46(3,4)22-74-80(71,72)77-79(69,70)73-21-33-39(76-78(66,67)68)38(62)44(75-33)56-24-55-37-41(50)53-23-54-42(37)56/h23-34,36,38-40,44,57-60,62-63H,8-22H2,1-7H3,(H,51,61)(H,52,64)(H,69,70)(H,71,72)(H2,50,53,54)(H2,66,67,68)/t25-,26?,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,66-67,69,71H,50H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=URAABRPYPJOERR-PTDVTBSQDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05450 "KEGG COMPOUND"
relationship: has_role CHEBI:48887
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 that has formula C48H78N7O21P3S." []
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-5beta-24-oxocholestanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50-51,65-66,68,70H,49H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWLXQJGPNLCTLM-PAUFFGQEDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05467 "KEGG COMPOUND"
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 that has formula C48H78N7O20P3S." []
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" EXACT [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(C)C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C49H80N7O20P3S/c1-26(29-9-10-30-36-31(13-15-48(29,30)6)49(7)16-12-28(57)20-47(49,5)21-33(36)59)8-11-32(58)27(2)45(64)80-19-18-51-35(60)14-17-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-34-39(75-77(65,66)67)38(61)44(74-34)56-25-55-37-41(50)53-24-54-42(37)56/h24-31,33-34,36,38-40,44,57,59,61-62H,8-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t26-,27?,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQRXFNVEAIMCQZ-NLYRCXPSDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05449 "KEGG COMPOUND"
is_a: CHEBI:23197

[Term]
id: CHEBI:23203
name: cholestenoyl-CoA
synonym: "cholestenoyl-CoAs" EXACT [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" EXACT [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(C)C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C49H80N7O20P3S/c1-26(29-11-12-30-36-31(19-34(59)49(29,30)7)48(6)15-13-28(57)20-47(48,5)21-32(36)58)9-8-10-27(2)45(64)80-18-17-51-35(60)14-16-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-33-39(75-77(65,66)67)38(61)44(74-33)56-25-55-37-41(50)53-24-54-42(37)56/h10,24-26,28-34,36,38-40,44,57-59,61-62H,8-9,11-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/t26-,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWARPGFSGFYXRE-QTRYGELTDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05460 "KEGG COMPOUND"
relationship: has_role CHEBI:48887
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 C49H80N7O20P3S." []
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: "C49H80N7O20P3S" 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(C)C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C49H80N7O20P3S/c1-26(29-11-12-30-36-31(19-34(59)49(29,30)7)48(6)15-13-28(57)20-47(48,5)21-32(36)58)9-8-10-27(2)45(64)80-18-17-51-35(60)14-16-52-43(63)40(62)46(3,4)23-73-79(70,71)76-78(68,69)72-22-33-39(75-77(65,66)67)38(61)44(74-33)56-25-55-37-41(50)53-24-54-42(37)56/h10,24-26,28-34,36,38-40,44,57-59,61-62H,8-9,11-23H2,1-7H3,(H,51,60)(H,52,63)(H,68,69)(H,70,71)(H2,50,53,54)(H2,65,66,67)/b27-10+/t26-,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,65-66,68,70H,50H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWARPGFSGFYXRE-AXGFJHEUDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27505
relationship: has_role CHEBI:48887

[Term]
id: CHEBI:27393
name: 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA
alt_id: CHEBI:20230
alt_id: CHEBI:1705
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(C)C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C49H80N7O19P3S/c1-27(30-11-12-31-36-32(14-16-48(30,31)6)49(7)17-13-29(57)21-47(49,5)22-33(36)58)9-8-10-28(2)45(63)79-20-19-51-35(59)15-18-52-43(62)40(61)46(3,4)24-72-78(69,70)75-77(67,68)71-23-34-39(74-76(64,65)66)38(60)44(73-34)56-26-55-37-41(50)53-25-54-42(37)56/h10,25-27,29-34,36,38-40,44,57-58,60-61H,8-9,11-24H2,1-7H3,(H,51,59)(H,52,62)(H,67,68)(H,69,70)(H2,50,53,54)(H2,64,65,66)/t27-,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-,49-/m1/s1/f/h51-52,64-65,67,69H,50H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNJHPKOETVTXQK-ODEGDYOHDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05447 "KEGG COMPOUND"
is_a: CHEBI:23203

[Term]
id: CHEBI:24549
name: hexadecenoyl-CoA
synonym: "hexadecenoyl-CoAs" EXACT [ChEBI:]
synonym: "C37H64N7O17P3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:52381
name: hexadec-2-enoyl-CoA
def: "A hexadecenoyl-CoA that has formula C37H64N7O17P3S." []
synonym: "n-C16:1CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40,50-51,53,55H,38H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUPAQFRKPHPXLD-MEYRNACJDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24549

[Term]
id: CHEBI:27969
name: mesaconyl-CoA
alt_id: CHEBI:6774
alt_id: CHEBI:25201
def: "An acyl-CoA that has formula C26H40N7O19P3S." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,35,41-42,44,46H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVBVWNJPMXCQJE-MWOBTNSUDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06028 "KEGG COMPOUND"
is_a: CHEBI:17984

[Term]
id: CHEBI:52831
name: Delta(11)-acyl-CoA
alt_id: CHEBI:50974
alt_id: CHEBI:52777
def: "An acyl-CoA thioester with a double bond between C-11 and C-12 of the acyl chain." []
synonym: "11,12-didehydroacyl-CoA" EXACT [ChEBI:]
synonym: "Delta(11)-acyl-CoA" EXACT [ChEBI:]
synonym: "Delta(11)-acyl-CoA" EXACT [UniProt:]
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[*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58903
is_a: CHEBI:17984

[Term]
id: CHEBI:52832
name: Delta(12)-acyl-CoA
alt_id: CHEBI:52779
alt_id: CHEBI:50975
def: "An acyl-CoA thioester with a double bond between C-12 and C-13 of the acyl chain." []
synonym: "12,13-didehydroacyl-CoA" EXACT [ChEBI:]
synonym: "Delta(12)-acyl-CoA" EXACT [UniProt:]
synonym: "Delta(12)-acyl-CoA" EXACT [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[*]" EXACT SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58904
is_a: CHEBI:17984

[Term]
id: CHEBI:53024
name: alk-2-enoyl-CoA
def: "An acyl-CoA compound having an unspecified 2-alkenoyl group as the S-acyl substituent." []
synonym: "alk-2-enoyl-CoAs" EXACT [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: "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[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:22961
name: butenoyl-CoA
synonym: "butenoyl-CoAs" EXACT [ChEBI:]
is_a: CHEBI:53024

[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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Vinylacetyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "vinylacetyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,38-39,41,43H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UATIGEHITDTAGF-INTNGWMXDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02331 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
is_a: CHEBI:22961

[Term]
id: CHEBI:27962
name: pent-2-enoyl-CoA
alt_id: CHEBI:7970
alt_id: CHEBI:25870
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJSFKOVNQYGUGN-ZMMOAUCADG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02451 "KEGG COMPOUND"
is_a: CHEBI:53024
relationship: has_functional_parent CHEBI:15346

[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 has formula C28H43N8O18P3S." []
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-oxocyclohex-1-enecarbonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-5-oxo-cyclohex-1-enecarboxy-CoA" EXACT [KEGG COMPOUND:]
synonym: "2-amino-5-oxocyclohex-1-enecarbonyl-CoA" EXACT [ChEBI:]
synonym: "2-amino-5-oxo-cyclohex-1-enecarboxy-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,43-44,46,48H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNGNJOBQFRZLRY-TZVSHZNCDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05165 "KEGG COMPOUND"
xref: ChEBI:c0549 "UM-BBD compID"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58410
relationship: has_functional_parent CHEBI:15346

[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 has formula C32H44N7O19P3S." []
synonym: "(E)-2-benzylidenesuccinyl-CoA" EXACT [UniProt:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,41,47-48,50,52H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIZCKPNGZPENDV-SYCIMZHJDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09818 "KEGG COMPOUND"
xref: ChEBI:c0342 "UM-BBD compID"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58519
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28522
name: 4-hydroxybutyryl-CoA
alt_id: CHEBI:1861
alt_id: CHEBI:20403
def: "An acyl-CoA that has formula C25H42N7O18P3S." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAMBWCGEVIAQBF-OPXWKKDTDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11062 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:58574
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15463
name: cinnamoyl-CoA
alt_id: CHEBI:3712
alt_id: CHEBI:13995
def: "The S-cinnamoyl derivative of coenzyme A." []
synonym: "3-phenylprop-2-enoyl-coenzyme A" EXACT [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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,43-44,46,48H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-MHHWRGARDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00540 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
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" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-(3-phenyl-2-propenoate), (E)-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,43-44,46,48H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVNVHNHITFVWIX-SCXVRQLXDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76109-04-1 "CAS Registry Number"
is_a: CHEBI:15463
relationship: is_conjugate_acid_of CHEBI:57252

[Term]
id: CHEBI:22746
name: 2-benzylsuccinyl-CoA
def: "An acyl-CoA that has formula C32H46N7O19P3S." []
synonym: "Benzylsuccinyl-CoA" EXACT [KEGG COMPOUND:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,41,47-48,50,52H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIRGTNPWUTXDFF-HAZSJVEQDV" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0341 "UM-BBD compID"
xref: ChEBI:C09817 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
is_a: CHEBI:17984

[Term]
id: CHEBI:10970
name: (R)-2-benzylsuccinyl-CoA
def: "The (R)-enantiomer of 2-benzylsuccinyl-CoA." []
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,41,47-48,50,52H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIRGTNPWUTXDFF-DCXMKUPJDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09817 "KEGG COMPOUND"
is_a: CHEBI:22746
relationship: is_conjugate_acid_of CHEBI:57253

[Term]
id: CHEBI:11010
name: (R)-phenyllactoyl-CoA
def: "An acyl-CoA having (R)-phenyllactoyl as the S-acyl group." []
synonym: "(R)-3-phenyllactyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,44-45,47,49H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKMUDVUPQINOSF-JPANNNQFDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16257 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: is_conjugate_acid_of CHEBI:57254
is_a: CHEBI:17984

[Term]
id: CHEBI:15380
name: succinyl-CoA
alt_id: CHEBI:15127
alt_id: CHEBI:26811
alt_id: CHEBI:10746
alt_id: CHEBI:45541
alt_id: CHEBI:9310
def: "The S-succinoyl derivative of coenzyme A." []
synonym: "Succinyl-coenzyme A" EXACT [ChemIDplus:]
synonym: "S-(Hydrogen succinyl)coenzyme A" EXACT [ChemIDplus:]
synonym: "Coenzyme A, S-(hydrogen butanedioate)" EXACT [ChemIDplus:]
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: "succinyl-CoA" EXACT [JCBN:]
synonym: "SUCCINYL-COENZYME A" EXACT [MSDchem:]
synonym: "Succinyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Succinyl coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,34,40-41,43,45H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNOYUJKHFWYWIR-RIHFVUIRDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:604-98-8 "CAS Registry Number"
xref: ChEBI:c0344 "UM-BBD compID"
xref: MSDchem:SCA "MSDchem"
xref: KEGG COMPOUND:604-98-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00091 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57292
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15495
name: 4,8,12-trimethyltridecanoyl-CoA
alt_id: CHEBI:20281
alt_id: CHEBI:11928
alt_id: CHEBI:1757
def: "The S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A." []
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40,50-51,53,55H,38H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYUOZFCHODHLHG-VKOQUDPHDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07296 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57351
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15502
name: 5-hydroxythiophene-2-carbonyl-CoA
alt_id: CHEBI:12141
alt_id: CHEBI:2130
alt_id: CHEBI:20594
def: "The S-(5-hydroxythiophene-2-carbonyl) derivative of coenzyme A." []
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,40-41,43,45H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVBINDTXSDBAEW-LBQCFUJIDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07348 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57358
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15507
name: beta-alanyl-CoA
alt_id: CHEBI:12391
alt_id: CHEBI:10346
alt_id: CHEBI:22825
def: "The S-(beta-alanyl) derivative of coenzyme A." []
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: "beta-alanyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,38-39,41,43H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUWSXZUPLIXLGD-HWPFTYTHDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02335 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57362
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15515
name: benzoyl-CoA
alt_id: CHEBI:13882
alt_id: CHEBI:8952
alt_id: CHEBI:13883
alt_id: CHEBI:22735
def: "The S-benzoyl derivative of coenzyme A." []
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-Benzoate coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,41-42,44,46H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEVJTUNLALKRNO-RVXHXRGRDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6756-74-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00512 "KEGG COMPOUND"
xref: ChEBI:c0119 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346
relationship: is_conjugate_acid_of CHEBI:57369
is_a: CHEBI:17984

[Term]
id: CHEBI:15516
name: biotinyl-CoA
alt_id: CHEBI:22886
alt_id: CHEBI:13908
alt_id: CHEBI:3111
def: "The S-biotinyl derivative of coenzyme A." []
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-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,38-39,47-48,50,52H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNMONPKUDXWVKE-SOPJIMSWDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01894 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57370
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15522
name: formyl-CoA
alt_id: CHEBI:5150
alt_id: CHEBI:49609
alt_id: CHEBI:14282
alt_id: CHEBI:24092
def: "The S-formyl derivative of coenzyme A." []
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: "formyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25,35-36,38,40H,23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXMOKYXNAPLNCW-JNTJMMMADC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00798 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57376
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15529
name: lactoyl-CoA
alt_id: CHEBI:14499
alt_id: CHEBI:25008
alt_id: CHEBI:6356
def: "The S-lactyl derivative of coenzyme A." []
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26-27,38-39,41,43H,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIWKEBOLLIEAIL-SSRULFHYDH" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0151 "UM-BBD compID"
xref: KEGG COMPOUND:C00827 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:57382
is_a: CHEBI:17984
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15535
name: oxalyl-CoA
alt_id: CHEBI:7817
alt_id: CHEBI:49814
alt_id: CHEBI:14707
alt_id: CHEBI:25738
def: "The S-oxalyl derivative of coenzyme A." []
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: "oxalyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,35,38-39,41,43H,24H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVXMZFTWJVBUHP-AJUPBUNUDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00313 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57388
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15542
name: thiophene-2-carbonyl-CoA
alt_id: CHEBI:15238
alt_id: CHEBI:9562
alt_id: CHEBI:26972
def: "The S-thiophene-2-carbonyl derivative of coenzyme A." []
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=APTYNAZODMUFPO-FBNLXPOHDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07347 "KEGG COMPOUND"
is_a: CHEBI:17984
relationship: is_conjugate_acid_of CHEBI:57395
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:20060
name: 3-hydroxyacyl-CoA
def: "An acyl-CoA having a 3-hydroxy substituent on the S-acyl group." []
synonym: "3-hydroxyacyl-CoAs" EXACT [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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:17984

[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" EXACT [KEGG COMPOUND:]
synonym: "(R)-3-hydroxyacyl-CoA" EXACT [UniProt:]
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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C01086 "KEGG COMPOUND"
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:11046
alt_id: CHEBI:10887
alt_id: CHEBI:18566
synonym: "(3S)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-Hydroxyacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3-hydroxyacyl-CoAs" EXACT [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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*]" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C00640 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:57318
is_a: CHEBI:20060

[Term]
id: CHEBI:15457
name: citramalyl-CoA
alt_id: CHEBI:23320
alt_id: CHEBI:13998
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39,42-43,45,47H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-ILRZGJLIDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00904 "KEGG COMPOUND"
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:57320
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:36882
name: (3S)-citramalyl-CoA
alt_id: CHEBI:10890
alt_id: CHEBI:215
alt_id: CHEBI:18571
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" 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[C@](C)(O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39,42-43,45,47H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYGOWHUIVNMEIA-LERVHOFPDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01011 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "6-Hydroxycyclohex-1-ene-1-carboxyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "6-hydroxycyclohex-1-enecarbonyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBCJUEJWJADAGR-TUZSGRRODE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06749 "KEGG COMPOUND"
xref: ChEBI:c0230 "UM-BBD compID"
is_a: CHEBI:20060
relationship: is_conjugate_acid_of CHEBI:57361
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:20161
name: 3-oxoacyl-CoAs
is_a: CHEBI:17984

[Term]
id: CHEBI:51006
name: dehydroacyl-CoA
alt_id: CHEBI:23917
alt_id: CHEBI:23589
is_a: CHEBI:17984

[Term]
id: CHEBI:15530
name: linoleoyl-CoA
alt_id: CHEBI:6480
alt_id: CHEBI:14516
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,52-53,55,57H,40H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YECLLIMZHNYFCK-LXGXYQREDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02050 "KEGG COMPOUND"
is_a: CHEBI:51006
relationship: is_conjugate_acid_of CHEBI:57383
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:19308
name: 2,3-didehydroacyl-CoA
is_a: CHEBI:51006

[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:12862
alt_id: CHEBI:27046
alt_id: CHEBI:27042
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" EXACT [ChEBI:]
synonym: "trans-2,3-Dehydroacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-Didehydroacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2,3-Didehydroacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2-Enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "trans-2,3-didehydroacyl-CoA" EXACT [UniProt:]
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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\\C=C\\[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00658 "KEGG COMPOUND"
is_a: CHEBI:19308
relationship: is_conjugate_acid_of CHEBI:58856

[Term]
id: CHEBI:23277
name: cis-2,3-dehydroacyl-CoA
is_a: CHEBI:51006

[Term]
id: CHEBI:17157
name: trans,trans-2,3,4,5-tetradehydroacyl-CoA
alt_id: CHEBI:27034
alt_id: CHEBI:10699
alt_id: CHEBI:12853
synonym: "trans,trans-2,3,4,5-tetradehydroacyl-CoAs" EXACT [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=CC=C[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04512 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58036
is_a: CHEBI:51006

[Term]
id: CHEBI:19573
name: 2-enoyl-CoA
is_a: CHEBI:51006

[Term]
id: CHEBI:27803
name: cis-2-enoyl-CoA
alt_id: CHEBI:23283
alt_id: CHEBI:10468
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWLPCGPDGSQPGT-SLCBZJKADZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01920 "KEGG COMPOUND"
is_a: CHEBI:27803
relationship: is_conjugate_acid_of CHEBI:57377
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15480
name: 3-(4-methylpent-3-en-1-yl)pent-2-enedioyl-CoA
alt_id: CHEBI:19935
alt_id: CHEBI:11729
alt_id: CHEBI:1432
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,41,47-48,50,52H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVEJAKPMABGOEE-DGQFDITGDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01291 "KEGG COMPOUND"
is_a: CHEBI:19573
relationship: is_conjugate_acid_of CHEBI:57339
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15540
name: sinapoyl-CoA
alt_id: CHEBI:26686
alt_id: CHEBI:9155
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,46-47,49,51H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBFUWESMWRUGFY-QLLBRUCADR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00411 "KEGG COMPOUND"
is_a: CHEBI:19573
relationship: is_conjugate_acid_of CHEBI:57393
relationship: has_functional_parent CHEBI:15346

[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" EXACT [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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C/[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05057 "KEGG COMPOUND"
is_a: CHEBI:20012

[Term]
id: CHEBI:27700
name: trans-3-enoyl-CoA
alt_id: CHEBI:27054
alt_id: CHEBI:10712
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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\\C=C\\[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05067 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58521
is_a: CHEBI:20012

[Term]
id: CHEBI:15528
name: itaconyl-CoA
alt_id: CHEBI:14485
alt_id: CHEBI:24934
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39,41-42,44,46H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFVGYLGSSJPRKW-DJXCYJDRDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00531 "KEGG COMPOUND"
is_a: CHEBI:20012
relationship: is_conjugate_acid_of CHEBI:57381
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:33184
name: long-chain acyl-CoA
alt_id: CHEBI:6523
alt_id: CHEBI:14530
alt_id: CHEBI:13649
alt_id: CHEBI:25073
synonym: "long-chain acyl-CoAs" EXACT [ChEBI:]
synonym: "Long-chain acyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C23H38N7O17P3S(CH2)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02843 "KEGG COMPOUND"
is_a: CHEBI:17984

[Term]
id: CHEBI:15527
name: icosanoyl-CoA
alt_id: CHEBI:23900
alt_id: CHEBI:4763
alt_id: CHEBI:14432
def: "The S-icosanoyl 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-44,54-55,57,59H,42H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYLSVNBJLYCSSW-ITQKFDIXDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02041 "KEGG COMPOUND"
is_a: CHEBI:33184
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:25271
name: methylacyl-CoA
def: "An acyl-CoA thioester in which the acyl group bears a methyl substituent at any position." []
synonym: "methyl-substituted-acyl-CoA" EXACT [ChEBI:]
synonym: "methylacyl-CoAs" EXACT [ChEBI:]
is_a: CHEBI:17984

[Term]
id: CHEBI:15450
name: (2R)-2-methylacyl-CoA
alt_id: CHEBI:182
alt_id: CHEBI:18542
alt_id: CHEBI:10858
synonym: "(2R)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2-methylacyl-CoAs" EXACT [ChEBI:]
synonym: "(2R)-2-methylacyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05329 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:57313
is_a: CHEBI:25271

[Term]
id: CHEBI:15451
name: (2S)-2-methylacyl-CoA
alt_id: CHEBI:185
alt_id: CHEBI:18544
alt_id: CHEBI:10864
synonym: "(2S)-2-Methylacyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2S)-2-methylacyl-CoAs" EXACT [ChEBI:]
synonym: "(2S)-2-methylacyl-CoA" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05232 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:57314
is_a: CHEBI:25271

[Term]
id: CHEBI:18100
name: multi-methyl-branched acyl-CoA
alt_id: CHEBI:7019
alt_id: CHEBI:25428
alt_id: CHEBI:14625
is_a: CHEBI:17984

[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" EXACT [KEGG COMPOUND:]
synonym: "C4H9NOS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)SCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBWLIIDAKFNRBL-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1743121 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03537 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17141
is_a: CHEBI:51277


[Term]
id: CHEBI:27743
name: (+)-2,3-dienoyl fatty acyl thioester
alt_id: CHEBI:6
alt_id: CHEBI:18434
synonym: "(+)-2,3-dienoyl fatty acyl thioesters" EXACT [ChEBI:]
synonym: "(+)-2,3-Dienoyl fatty acyl thioesters" EXACT [KEGG COMPOUND:]
synonym: "C4H3OSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]SC(=O)C=C=C" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04347 "KEGG COMPOUND"
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 [MSDchem:]
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#Cc3ccccc3)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNGWUVBXUIDQTK-UYBDAZJACY" EXACT InChIKey [ChEBI:]
xref: Beilstein:10582922 "Beilstein Registry Number"
xref: MSDchem:F3F "MSDchem"
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" EXACT [ChEBI:]
synonym: "C2H3OSR" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)S[*]" RELATED SMILES [ChEBI:]
is_a: CHEBI:51277

[Term]
id: CHEBI:52501
name: 2-hydroxycarbonyl compound
alt_id: CHEBI:1149
alt_id: CHEBI:13593
synonym: "alpha-hydroxycarbonyl compound" EXACT [ChEBI:]
synonym: "2-hydroxycarbonyl compounds" EXACT [ChEBI:]
synonym: "2-Hydroxycarbonyl compound" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxycarbonyl" EXACT [UniProt:]
synonym: "C2H3O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03667 "KEGG COMPOUND"
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: "heterones" EXACT IUPAC_NAME [IUPAC:]
synonym: "heterone" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36587

[Term]
id: CHEBI:36599
name: acyclic heterone
is_a: CHEBI:36598

[Term]
id: CHEBI:36601
name: triphenylphosphane oxide
alt_id: CHEBI:568523
def: "An acyclic heterone that has formula C18H15OP." []
synonym: "triphenyl phosphine oxide" EXACT [ChemIDplus:]
synonym: "triphenylphosphanoxide" EXACT [NIST Chemistry WebBook:]
synonym: "triphenyl-lambda(5)-phosphanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triphenylphosphanoxid" EXACT [NIST Chemistry WebBook:]
synonym: "triphenylphosphane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenyl phosphorus oxide" EXACT [ChemIDplus:]
synonym: "triphenylphosphine oxide" EXACT [ChemIDplus:]
synonym: "C18H15OP" RELATED FORMULA [ChEBI:]
synonym: "O=P(c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIQMHBFVRAXMOP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:791-28-6 "CAS Registry Number"
xref: Gmelin:6758 "Gmelin Registry Number"
xref: Beilstein:745854 "Beilstein Registry Number"
xref: ChemIDplus:791-28-6 "CAS Registry Number"
is_a: CHEBI:36599

[Term]
id: CHEBI:37195
name: triphenylbismuthane oxide
def: "An organobismuth compound that has formula C18H15BiO." []
synonym: "[BiOPh3]" EXACT [IUPAC:]
synonym: "triphenyl-lambda(5)-bismuthanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenylbismuthane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C6H5)3Bi=O" EXACT [IUPAC:]
synonym: "oxo(triphenyl)bismuth" EXACT [NIST Chemistry WebBook:]
synonym: "C18H15BiO" RELATED FORMULA [ChEBI:]
synonym: "O=[Bi](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5.Bi.O/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKIJRLXKJQEQGG-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:108240 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:37198
is_a: CHEBI:37200
is_a: CHEBI:36599

[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" EXACT [IUPAC:]
synonym: "thiophene oxide" EXACT [IUPAC:]
synonym: "lambda(4)-thiophen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4OS" RELATED FORMULA [ChEBI:]
synonym: "O=s1cccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4OS/c5-6-3-1-2-4-6/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWRYDHOHXNQTSK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1236530 "Beilstein Registry Number"
is_a: CHEBI:36600
relationship: has_functional_parent CHEBI:30856

[Term]
id: CHEBI:35505
name: hydrate
def: "An addition compound that contains water in weak chemical combination with another compound." []
synonym: "Hydrat" EXACT [ChEBI:]
synonym: "hydrates" EXACT [ChEBI:]
synonym: "hidratos" EXACT [ChEBI:]
synonym: "hidrato" EXACT [ChEBI:]
is_a: CHEBI:35504
relationship: has_part CHEBI:15377

[Term]
id: CHEBI:30115
name: aluminium trichloride hexahydrate
def: "A hydrate that has formula AlCl3H12O6." []
synonym: "aluminium chloride hexahydrate" EXACT [ChEBI:]
synonym: "aluminium(III) chloride hexahydrate" EXACT [IUPAC:]
synonym: "aluminum chloride hexahydrate" EXACT [ChemIDplus:]
synonym: "aluminum trichloride hexahydrate" EXACT [ChemIDplus:]
synonym: "aluminium chloride--water (1/6)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl3.6H2O" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.3ClH.6H2O/h;3*1H;6*1H2/q+3;;;;;;;;;/p-3/fAl.3Cl.6H2O/h;3*1h;;;;;;/qm;3*-1;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGDITNMASUZKPW-ZZPMDFLPCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7784-13-6 "CAS Registry Number"
xref: Gmelin:8243 "Gmelin Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:30114

[Term]
id: CHEBI:30176
name: disodium perborate hexahydrate
def: "A hydrate that has formula H16B2Na2O14." []
synonym: "Na2[B2(O2)2(OH)4].6H2O" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4O8.2Na.6H2O/c3-1(4)7-9-2(5,6)10-8-1;;;;;;;;/h3-6H;;;6*1H2/q-2;2*+1;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCYPYXIRGFEFGL-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10486-00-7 "CAS Registry Number"
xref: Gmelin:293722 "Gmelin Registry Number"
is_a: CHEBI:35505

[Term]
id: CHEBI:32150
name: sodium thiosulfate pentahydrate
def: "A hydrate that has formula O3S2.2Na.5H2O." []
synonym: "Na2S2O3.5H2O" EXACT [IUPAC:]
synonym: "thiosulfuric acid, disodium salt, pentahydrate" EXACT [ChemIDplus:]
synonym: "disodium thiosulfate pentahydrate" EXACT [ChemIDplus:]
synonym: "sodium thiosulfate pentahydrate" EXACT [ChemIDplus:]
synonym: "Sodium thiosulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Na.H2O3S2.5H2O/c;;1-5(2,3)4;;;;;/h;;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2/f2Na.O3S2.5H2O/q2m;-2;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PODWXQQNRWNDGD-ODKXVGAKCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:10102-17-7 "CAS Registry Number"
xref: KEGG COMPOUND:C12488 "KEGG COMPOUND"
xref: ChemIDplus:10102-17-7 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "zinc sulfate (1:1) heptahydrate" EXACT [ChemIDplus:]
synonym: "ZnSO4.7H2O" EXACT [IUPAC:]
synonym: "zinc sulfate heptahydrate (1:1:7)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S.7H2O.Zn/c1-5(2,3)4;;;;;;;;/h(H2,1,2,3,4);7*1H2;/q;;;;;;;;+2/p-2/fO4S.7H2O.Zn/q-2;;;;;;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZLVQBNCHSJZPX-LRJLLCKSCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7446-20-0 "CAS Registry Number"
xref: Gmelin:47216 "Gmelin Registry Number"
xref: KEGG DRUG:D01081 "KEGG DRUG"
relationship: has_part CHEBI:35176
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" EXACT [ChemIDplus:]
synonym: "Hydrazine hydroxide" EXACT [ChemIDplus:]
synonym: "Hydrazinium hydroxide" EXACT [ChemIDplus:]
synonym: "H6N2O" RELATED FORMULA [ChEBI:]
synonym: "H4N2.H2O" RELATED FORMULA [ChemIDplus:]
synonym: "NN.[H]O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4N2.H2O/c1-2;/h1-2H2;1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKDUDTNKRLTJSI-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7803-57-8 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:15571

[Term]
id: CHEBI:2761
name: dipotassium bis[mu-tartrato(4-)]diantimonate(2-) trihydrate
def: "An antimony coordination entity that has formula C8H10K2O15Sb2." []
synonym: "Tartox" EXACT [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" EXACT [ChemIDplus:]
synonym: "tartar emetic" EXACT [ChemIDplus:]
synonym: "Antimony potassium tartrate" EXACT [KEGG COMPOUND:]
synonym: "dipotassium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-) trihydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C4H4O6.2K.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/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBTCZEPSIIFINA-KDLZERHZCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:28300-74-5 "CAS Registry Number"
xref: Gmelin:1332600 "Gmelin Registry Number"
xref: ChemIDplus:28300-74-5 "CAS Registry Number"
xref: KEGG DRUG:D02959 "KEGG DRUG"
xref: KEGG COMPOUND:C11340 "KEGG COMPOUND"
relationship: has_role CHEBI:38941
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" EXACT [ChemIDplus:]
synonym: "1,7-dihydro-6H-purine-6-thione monohydrate" EXACT [ChEBI:]
synonym: "6-Mercaptopurine monohydrate" EXACT [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" EXACT [ChEBI:]
synonym: "mercaptopurine monohydrate" EXACT [ChEBI:]
synonym: "C5H4N4S.H2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H6N4OS" RELATED FORMULA [ChEBI:]
synonym: "O.S=C1NC=Nc2nc[nH]c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4S.H2O/c10-5-3-4(7-1-6-3)8-2-9-5;/h1-2H,(H2,6,7,8,9,10);1H2/f/h6,9H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFFQYWAAEWLHJC-SGIGHKGACR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01033 "DrugBank"
xref: KEGG DRUG:D00161 "KEGG DRUG"
xref: KEGG COMPOUND:C13245 "KEGG COMPOUND"
xref: KEGG COMPOUND:6112-76-1 "CAS Registry Number"
xref: ChemIDplus:6112-76-1 "CAS Registry Number"
xref: Beilstein:10466538 "Beilstein Registry Number"
xref: Patent:US2721866 "Patent"
is_a: CHEBI:35505
relationship: has_part CHEBI:50667

[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" EXACT [ChemIDplus:]
synonym: "C8H10N4O2.H2O" RELATED FORMULA [KEGG DRUG:]
synonym: "C8H12N4O3" RELATED FORMULA [ChEBI:]
synonym: "O.CN1C(=O)N(C)c2ncn(C)c2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCHGOKZNRDAXEK-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01453 "KEGG DRUG"
xref: DrugBank:DB00201 "DrugBank"
xref: ChemIDplus:5743-12-4 "CAS Registry Number"
xref: Beilstein:4033904 "Beilstein Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:27732

[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.COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)-c4ncccn4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXTRWVVIEPWAKM-HVQGOWDCCI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01227 "KEGG DRUG"
xref: DrugBank:DB00559 "DrugBank"
xref: ChemIDplus:157212-55-0 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:51450

[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" EXACT [ChemIDplus:]
synonym: "Qualaquin" EXACT [ChemIDplus:]
synonym: "6'-Methoxycinchonan-9-ol sulfate dihydrate, (8alpha,9R)-,(2:1) (salt)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C20H24N2O2.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/f2C20H24N2O2.O4S.2H2O.2H/q;;-2;;;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHNFLHYOFXQIOW-WGBCPLITDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6119-70-6 "CAS Registry Number"
xref: KEGG DRUG:D02262 "KEGG DRUG"
xref: Beilstein:6113937 "Beilstein Registry Number"
xref: DrugBank:DB00468 "DrugBank"
is_a: CHEBI:35505
relationship: has_part CHEBI:52250

[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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Cr.6H2O/h3*1H;;6*1H2/q;;;+3;;;;;;/p-3/f3Cl.Cr.6H2O/h3*1h;;;;;;;/q3*-1;m;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJAOOBNHPFKCDR-YKMZYTNUCR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7615984 "PubMed citation"
xref: Gmelin:11804 "Gmelin Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:53351

[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" EXACT [ChemIDplus:]
synonym: "Nickel chloride hexahydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nickel chloride hexahydrate" EXACT [ChemIDplus:]
synonym: "Nickel dichloride hexahydrate" EXACT [ChemIDplus:]
synonym: "Cl2H12NiO6" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.O.O.O.[Cl-].[Cl-].[Ni++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Ni.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2/f2Cl.Ni.6H2O/h2*1h;;;;;;;/q2*-1;m;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=LAIZPRYFQUWUBN-GPHKFXFTCI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11739495 "PubMed citation"
xref: ChemIDplus:7791-20-0 "CAS Registry Number"
xref: CiteXplore:14734778 "PubMed citation"
xref: Gmelin:10512 "Gmelin Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:34887

[Term]
id: CHEBI:53757
name: ziprasidone mesylate trihydrate
def: "The methanesulfonate trihydrate salt of ziprasidone." []
synonym: "Ziprasidone mesylate hydrate" EXACT [KEGG DRUG:]
synonym: "Ziprasidone mesylate" EXACT [KEGG DRUG:]
synonym: "C22H31ClN4O7S2" RELATED FORMULA [ChEBI:]
synonym: "O.O.O.CS(O)(=O)=O.Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H;2H;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLQZEFFFIUHSJB-FRHFFGGMCU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:199191-69-0 "CAS Registry Number"
xref: ChemIDplus:199191-69-0 "CAS Registry Number"
xref: KEGG DRUG:D02100 "KEGG DRUG"
xref: DrugBank:DB00246 "DrugBank"
is_a: CHEBI:35505
is_a: CHEBI:38037
relationship: has_part CHEBI:10119

[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" EXACT [ChemIDplus:]
synonym: "(Bis(chloro-2-ethyl)amino)-2-tetrahydro-3,4,5,6-oxazaphosphorine-1,3,2-oxide-2 monohydrate" EXACT [ChemIDplus:]
synonym: "1-Bis(2-chloroethyl)amino-1-oxo-2-aza-5-oxaphosphoridine monohydrate" EXACT [ChemIDplus:]
synonym: "N,N-Bis(2-chloroethyl)tetrahydro-2H-1,3,2-oxaphosphorin-2-amine, 2-oxide monohydrate" EXACT [ChemIDplus:]
synonym: "cyclophosphamide" RELATED INN [ChemIDplus:]
synonym: "2-(Bis(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphocyclohexane 2-oxide monohydrate" EXACT [ChemIDplus:]
synonym: "2-(Di(2-chloroethyl)amino)-1-oxa-3-aza-2-phosphacyclohexane-2-oxide monohydrate" EXACT [ChemIDplus:]
synonym: "Cyclophosphamide" EXACT [KEGG DRUG:]
synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester monohydrate" EXACT [ChemIDplus:]
synonym: "N,N-Bis(beta-chloroethyl)-N',O-trimethylenephosphoric acid ester diamide monohydrate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2/f/h10H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWOQRKCAHTVFLB-MJDAXUNECX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8167897 "Beilstein Registry Number"
xref: KEGG DRUG:6055-19-2 "CAS Registry Number"
xref: DrugBank:DB00531 "DrugBank"
xref: ChemIDplus:6055-19-2 "CAS Registry Number"
xref: DrugBank:6055-19-2 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:4027
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:22333
relationship: has_role CHEBI:50903

[Term]
id: CHEBI:58994
name: (+)-catechin monohydrate
def: "The monohydrate of (+)-catechin." []
synonym: "Catechin hydrate" EXACT [ChEBI:]
synonym: "(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol monohydrate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFUMQWOJBVNKLR-NQQJLSKUBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88191-48-4 "CAS Registry Number"
is_a: CHEBI:35505
relationship: has_part CHEBI:15600

[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)" EXACT [IUPAC:]
synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate hydrate" EXACT [IUPAC:]
synonym: "Omniscan" EXACT BRAND_NAME [KEGG DRUG:]
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" EXACT INN [ChemIDplus:]
synonym: "Gadodiamide" EXACT [KEGG COMPOUND:]
synonym: "gadodiamida" EXACT INN [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H26N5O8.Gd.H2O/h17-18H;;/q-3;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPCLDSMKWNNKOM-SMCNVAHHCT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01645 "KEGG DRUG"
xref: DrugBank:DB00225 "DrugBank"
xref: ChemIDplus:122795-43-1 "CAS Registry Number"
xref: Gmelin:898533 "Gmelin Registry Number"
xref: KEGG COMPOUND:C13106 "KEGG COMPOUND"
xref: KEGG COMPOUND:122795-43-1 "CAS Registry Number"
is_a: CHEBI:35730
relationship: has_part CHEBI:37333
is_a: CHEBI:35505

[Term]
id: CHEBI:29412
name: oxonium
def: "An oxygen hydride that has formula H3O." []
synonym: "oxonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O(+)" EXACT [IUPAC:]
synonym: "[OH3](+)" EXACT [MolBase:]
synonym: "Hydronium cation" EXACT [NIST Chemistry WebBook:]
synonym: "trihydridooxygen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydronium ion" EXACT [ChemIDplus:]
synonym: "aquahydrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O" RELATED FORMULA [ChEBI:]
synonym: "[H][O+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O/h1H2/p+1/fH3O/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLYOFNOQVPJJNP-QJFNTNGTCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13968-08-6 "CAS Registry Number"
xref: MolBase:1646 "MolBase"
xref: NIST Chemistry WebBook:13968-08-6 "CAS Registry Number"
xref: Gmelin:141 "Gmelin Registry Number"
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(+)" EXACT [NIST Chemistry WebBook:]
synonym: "[H(OH2)2](+)" EXACT [IUPAC:]
synonym: "H5O2" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[H+][O]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5O2/c1-3-2/h1-2H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBSGOCLVQAVBDW-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:941 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:22206-74-2 "CAS Registry Number"
is_a: CHEBI:33693

[Term]
id: CHEBI:29192
name: hydrogenperoxide(1-)
def: "An oxygen hydride that has formula HO2." []
synonym: "HOO anion" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen(peroxide)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxidanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2(-)" EXACT [IUPAC:]
synonym: "[HO2](-)" EXACT [ChEBI:]
synonym: "HOO(-)" EXACT [ChEBI:]
synonym: "hydrogendioxide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogenperoxide(1-)" EXACT [IUPAC:]
synonym: "HO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2/c1-2/h1-2H/p-1/fHO2/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHAJPDPJQMAIIY-GRAYTTQRCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:507 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14691-59-9 "CAS Registry Number"
xref: ChemIDplus:14691-59-9 "CAS Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "dioxidenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2(+)" EXACT [IUPAC:]
synonym: "HOO(+)" EXACT [ChEBI:]
synonym: "HO2" RELATED FORMULA [ChEBI:]
synonym: "[H][O+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2/c1-2/p+1/fHO2/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UOHQXBPWCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:508 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "[OH4](2+)" EXACT [ChEBI:]
synonym: "tetrahydridooxygen(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O" RELATED FORMULA [ChEBI:]
synonym: "[H][O++]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O/h1H4/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZZABXNMZJTEGG-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:146 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H7O3/c1-4-3-5-2/h3H,1-2H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCRQMEINLDAQHI-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:23108-28-3 "CAS Registry Number"
xref: Gmelin:1838 "Gmelin Registry Number"
is_a: CHEBI:33693

[Term]
id: CHEBI:33535
name: sulfur hydride
synonym: "sulfur hydrides" EXACT [ChEBI:]
synonym: "sulphur hydrides" EXACT [ChEBI:]
synonym: "sulfur hydride" EXACT [ChEBI:]
synonym: "hydrides of sulfur" EXACT [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:36902

[Term]
id: CHEBI:16136
name: hydrogen sulfide
alt_id: CHEBI:45489
alt_id: CHEBI:24639
alt_id: CHEBI:43058
alt_id: CHEBI:13356
alt_id: CHEBI:5787
alt_id: CHEBI:14414
def: "A hydracid that has formula H2S." []
synonym: "hydrogen sulphide" EXACT [ChemIDplus:]
synonym: "acide sulfhydrique" EXACT [ChemIDplus:]
synonym: "hydrogen monosulfide" RELATED [NIST Chemistry WebBook:]
synonym: "dihydrogen monosulfide" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogene sulfure" EXACT [ChemIDplus:]
synonym: "dihydrogen sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "sulfure d'hydrogene" EXACT [ChEBI:]
synonym: "dihydrogen(sulfide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Schwefelwasserstoff" EXACT [ChemIDplus:]
synonym: "[SH2]" EXACT [MolBase:]
synonym: "H2S" EXACT [IUPAC:]
synonym: "HYDROSULFURIC ACID" EXACT [MSDchem:]
synonym: "Hydrogen sulfide" EXACT [KEGG COMPOUND:]
synonym: "H2S" EXACT [KEGG COMPOUND:]
synonym: "Hydrogen-sulfide" EXACT [KEGG COMPOUND:]
synonym: "H2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]S[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWSOTUBLDIXVET-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-06-4 "CAS Registry Number"
xref: Gmelin:303 "Gmelin Registry Number"
xref: MolBase:1709 "MolBase"
xref: NIST Chemistry WebBook:7783-06-4 "CAS Registry Number"
xref: Beilstein:3535004 "Beilstein Registry Number"
xref: ChEBI:c0239 "UM-BBD compID"
xref: MSDchem:H2S "MSDchem"
xref: KEGG COMPOUND:C00283 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "thio" EXACT [ChEBI:]
synonym: "sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-S-" EXACT [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16136
is_a: CHEBI:33246

[Term]
id: CHEBI:29833
name: thioxo group
synonym: "sulfanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioxo" EXACT [IUPAC:]
synonym: "=S" EXACT [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16136
is_a: CHEBI:24433

[Term]
id: CHEBI:29917
name: thiol group
alt_id: CHEBI:26821
alt_id: CHEBI:29916
synonym: "sulphydryl group" EXACT [ChEBI:]
synonym: "Merkaptogruppe" EXACT [ChEBI:]
synonym: "HS-" EXACT [IUPAC:]
synonym: "Mercaptogruppe" EXACT [ChEBI:]
synonym: "Sulfhydrylgruppe" EXACT [ChEBI:]
synonym: "mercapto group" EXACT [ChEBI:]
synonym: "Thiolgruppe" EXACT [ChEBI:]
synonym: "sulfhydryl group" EXACT [ChEBI:]
synonym: "sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SH" EXACT [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:16136

[Term]
id: CHEBI:29256
name: thiol
alt_id: CHEBI:13696
alt_id: CHEBI:26969
alt_id: CHEBI:9556
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" EXACT [IUPAC:]
synonym: "thiols" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercaptans" EXACT [ChEBI:]
synonym: "Merkaptan" EXACT [ChEBI:]
synonym: "thiol" EXACT [UniProt:]
synonym: "thiols" RELATED [ChEBI:]
synonym: "Thiol" EXACT [KEGG COMPOUND:]
synonym: "Mercaptan" EXACT [KEGG COMPOUND:]
synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]S[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00145 "KEGG COMPOUND"
relationship: has_part CHEBI:29917
is_a: CHEBI:50860

[Term]
id: CHEBI:38933
name: 3-aminopropane-1-thiol
def: "A thiol that has formula C3H9NS." []
synonym: "3-amino-1-propanethiol" EXACT [ChemIDplus:]
synonym: "3-aminopropanethiol" EXACT [ChemIDplus:]
synonym: "3-aminopropane-1-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-mercaptopropylamine" EXACT [ChemIDplus:]
synonym: "homocysteamine" EXACT [ChemIDplus:]
synonym: "C3H9NS" RELATED FORMULA [ChEBI:]
synonym: "NCCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9NS/c4-2-1-3-5/h5H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYGAMTQMILRCCI-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:323420 "Gmelin Registry Number"
xref: ChemIDplus:1731100 "Beilstein Registry Number"
xref: ChemIDplus:462-47-5 "CAS Registry Number"
is_a: CHEBI:29256

[Term]
id: CHEBI:16696
name: 3-methylthiopropylamine
alt_id: CHEBI:1609
alt_id: CHEBI:11862
alt_id: CHEBI:20142
synonym: "3-(methylthio)-1-propanamine" EXACT [ChemIDplus:]
synonym: "3-(methylsulfanyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylthiopropylamine" EXACT [ChemIDplus:]
synonym: "3-Methylthiopropanamine" EXACT [KEGG COMPOUND:]
synonym: "3-methylthiopropanamine" EXACT [UniProt:]
synonym: "C4H11NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKYSBGWCYXYOHA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1731211 "Beilstein Registry Number"
xref: Gmelin:486042 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03354 "KEGG COMPOUND"
xref: ChemIDplus:4104-45-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38933
relationship: has_functional_parent CHEBI:39870


[Term]
id: CHEBI:15625
name: S-adenosylmethioninamine
alt_id: CHEBI:8947
alt_id: CHEBI:10906
alt_id: CHEBI:12762
alt_id: CHEBI:22035
alt_id: CHEBI:353683
alt_id: CHEBI:12743
def: "A sulfonium compound that has formula C14H23N6O3S." []
synonym: "[1-(adenin-9-yl)-1,5-dideoxy-beta-D-ribofuranos-5-yl](3-aminopropyl)(methyl)sulfonium" EXACT [IUPAC:]
synonym: "(3-aminopropyl)(5'-deoxyadenosin-5'-yl)(methyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "S-adenosylmethioninamine" EXACT [JCBN:]
synonym: "S-Adenosyl-3-methylthiopropylamine" EXACT [ChemIDplus:]
synonym: "S-Adenosylmethioninamine" EXACT [KEGG COMPOUND:]
synonym: "(5-Deoxy-5-adenosyl)(3-aminopropyl)methylsulfonium salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZUNBITIXDCPNSD-ADFWOOIUDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4161053 "Beilstein Registry Number"
xref: ChemIDplus:22365-13-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01137 "KEGG COMPOUND"
is_a: CHEBI:26830
relationship: has_functional_parent CHEBI:16696
is_a: CHEBI:22260


[Term]
id: CHEBI:48498
name: thiophenol
alt_id: CHEBI:291204
def: "A thiol that has formula C6H6S." []
synonym: "phenyl mercaptan" EXACT [ChemIDplus:]
synonym: "Phenylthiol" EXACT [ChemIDplus:]
synonym: "mercaptobenzene" EXACT [ChemIDplus:]
synonym: "benzenethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6S" RELATED FORMULA [ChEBI:]
synonym: "Sc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMVRSNDYEFQCLF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:506523 "Beilstein Registry Number"
xref: ChemIDplus:108-98-5 "CAS Registry Number"
is_a: CHEBI:29256

[Term]
id: CHEBI:48499
name: phenylsulfanyl group
synonym: "phenylthio" EXACT [IUPAC:]
synonym: "C6H5-S-" EXACT [IUPAC:]
synonym: "C6H5S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48498
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" EXACT [ChemIDplus:]
synonym: "3H-Purine-6-thiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLVAUDGFNGKCSF-KGKFSAQZCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:50-44-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02380 "KEGG COMPOUND"
xref: ChemIDplus:50-44-2 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:17258
is_a: CHEBI:29256
relationship: is_tautomer_of CHEBI:50667

[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" EXACT [KEGG COMPOUND:]
synonym: "MBT" RELATED [ChEBI:]
synonym: "1,3-benzothiazole-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Benzothiazol-2-yl hydrosulfide" EXACT [NIST Chemistry WebBook:]
synonym: "2-Benzothiazolethiol" EXACT [ChemIDplus:]
synonym: "2-Mercaptobenzothiazole" EXACT [KEGG COMPOUND:]
synonym: "Mercaptobenzothiazole" EXACT [ChemIDplus:]
synonym: "Benzothiazole-2-thiol" EXACT [ChEMBL:]
synonym: "C7H5NS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Sc1nc2ccccc2s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXIWHUQXZSMYRE-BGGKNDAXCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:508810 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14437 "KEGG COMPOUND"
xref: KEGG COMPOUND:149-30-4 "CAS Registry Number"
xref: CiteXplore:18568896 "PubMed citation"
xref: NIST Chemistry WebBook:149-30-4 "CAS Registry Number"
xref: CiteXplore:18844695 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "2-Pyrimidinethiol" EXACT [NIST Chemistry WebBook:]
synonym: "pyrimidine-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Thiopyrimidine" EXACT [ChemIDplus:]
synonym: "C4H4N2S" RELATED FORMULA [ChEBI:]
synonym: "Sc1ncccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBCQSNAFLVXVAY-QDQILVOLCR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: CiteXplore:2215478 "PubMed citation"
xref: NIST Chemistry WebBook:1450-85-7 "CAS Registry Number"
xref: ChemIDplus:1450-85-7 "CAS Registry Number"
xref: Beilstein:742007 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "pyridine-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Pyridinethiol" EXACT [ChemIDplus:]
synonym: "2-PYRIDINETHIOL" EXACT [MSDchem:]
synonym: "C5H5NS" RELATED FORMULA [ChEBI:]
synonym: "Sc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHMDPDGBKYUEMW-QDQILVOLCW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: CiteXplore:2215478 "PubMed citation"
xref: ChemIDplus:73018-10-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:73018-10-7 "CAS Registry Number"
xref: MSDchem:PYS "MSDchem"
xref: Beilstein:105787 "Beilstein Registry Number"
is_a: CHEBI:26421
is_a: CHEBI:29256

[Term]
id: CHEBI:17141
name: cysteamine
alt_id: CHEBI:15235
alt_id: CHEBI:23506
alt_id: CHEBI:41923
alt_id: CHEBI:14060
alt_id: CHEBI:4049
alt_id: CHEBI:121036
def: "A thiol that has formula C2H7NS." []
synonym: "2-amino-1-ethanethiol" EXACT [NIST Chemistry WebBook:]
synonym: "MEA" RELATED [ChemIDplus:]
synonym: "beta-aminoethylthiol" EXACT [NIST Chemistry WebBook:]
synonym: "mercaptamine" EXACT INN [ChEBI:]
synonym: "2-aminoethanethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-MEA" EXACT [NIST Chemistry WebBook:]
synonym: "mercaptaminum" EXACT INN [ChEBI:]
synonym: "mercaptamina" EXACT INN [ChEBI:]
synonym: "beta-mercaptoethylamine" EXACT [ChEBI:]
synonym: "2-aminoethanethiol" RELATED [ChEBI:]
synonym: "beta-aminoethanethiol" EXACT [ChEBI:]
synonym: "2-AMINO-ETHANETHIOL" EXACT [MSDchem:]
synonym: "beta-Mercaptoethylamine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoethanethiol" EXACT [KEGG COMPOUND:]
synonym: "Cysteamine" EXACT [KEGG COMPOUND:]
synonym: "beta-Aminoethanethiol" EXACT [KEGG COMPOUND:]
synonym: "Thioethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C2H7NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NS/c3-1-2-4/h4H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFULAYFCSOUIOV-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60-23-1 "CAS Registry Number"
xref: Beilstein:635649 "Beilstein Registry Number"
xref: KEGG DRUG:D03634 "KEGG DRUG"
xref: DrugBank:DB00847 "DrugBank"
xref: Gmelin:25385 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:60-23-1 "CAS Registry Number"
xref: MSDchem:DHL "MSDchem"
xref: KEGG COMPOUND:60-23-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01678 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15862

is_a: CHEBI:29256

[Term]
id: CHEBI:47908
name: alkanethiol
alt_id: CHEBI:2585
alt_id: CHEBI:22328
alt_id: CHEBI:13812
def: "An alkanethiol is a compound in which a sulfanyl group, -SH, is attached to an alkyl group." []
synonym: "alkanethiols" EXACT [ChEBI:]
synonym: "Alkyl thiol" EXACT [KEGG COMPOUND:]
synonym: "alkyl thiols" EXACT [ChEBI:]
synonym: "alkyl thiol" EXACT [UniProt:]
synonym: "HSR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00812 "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:524815
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" EXACT [ChEBI:]
synonym: "Mercaptoethanol" EXACT [KEGG COMPOUND:]
synonym: "2-Mercaptoethanol" EXACT [KEGG COMPOUND:]
synonym: "Thioglycol" EXACT [KEGG COMPOUND:]
synonym: "BETA-MERCAPTOETHANOL" EXACT [MSDchem:]
synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6OS/c3-1-2-4/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGVVWUTYPXICAM-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00928 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-24-2 "CAS Registry Number"
xref: Gmelin:1368 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:60-24-2 "CAS Registry Number"
xref: ChemIDplus:60-24-2 "CAS Registry Number"
xref: Beilstein:773648 "Beilstein Registry Number"
xref: MSDchem:BME "MSDchem"
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" EXACT [KEGG COMPOUND:]
synonym: "Methanethiol" EXACT [KEGG COMPOUND:]
synonym: "CH4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4S/c1-2/h2H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSDPWZHWYPCBBB-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00409 "KEGG COMPOUND"
xref: KEGG COMPOUND:74-93-1 "CAS Registry Number"
xref: ChEBI:c0238 "UM-BBD compID"
is_a: CHEBI:47908

[Term]
id: CHEBI:48563
name: methylsulfanyl group
synonym: "methylthio group" EXACT [ChEBI:]
synonym: "methylsulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylthio" EXACT [IUPAC:]
synonym: "CH3-S-" EXACT [IUPAC:]
synonym: "CH3S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16007
is_a: CHEBI:33456

[Term]
id: CHEBI:9566
name: thioridazine
alt_id: CHEBI:105970
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" EXACT BRAND_NAME [IUPHAR:]
synonym: "Thioridazin" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine" EXACT [IUPHAR:]
synonym: "Mellaril-S" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Mellaril" RELATED BRAND_NAME [DrugBank:]
synonym: "tioridazina" EXACT INN [ChemIDplus:]
synonym: "Meleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Mellerets" EXACT BRAND_NAME [IUPHAR:]
synonym: "Melleril" RELATED BRAND_NAME [DrugBank:]
synonym: "Sonapax" EXACT BRAND_NAME [DrugBank:]
synonym: "2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "C21H26N2S2" RELATED FORMULA [KEGG DRUG:]
synonym: "CSc1ccc2Sc3ccccc3N(CCC3CCCCN3C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLBQZWRITKRQQV-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:94457 "Beilstein Registry Number"
xref: KEGG DRUG:D00373 "KEGG DRUG"
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:50-52-2 "CAS Registry Number"
xref: DrugBank:DB00679 "DrugBank"
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:35476
is_a: CHEBI:38093
is_a: CHEBI:26151
relationship: has_part CHEBI:48563

[Term]
id: CHEBI:8473
name: propane-1-thiol
def: "An alkanethiol that has formula C3H8S." []
synonym: "Thiopropyl alcohol" EXACT [ChemIDplus:]
synonym: "n-Thiopropyl alcohol" EXACT [ChemIDplus:]
synonym: "Propanethiol" EXACT [KEGG COMPOUND:]
synonym: "1-Mercaptopropane" EXACT [ChemIDplus:]
synonym: "1-Propyl mercaptan" EXACT [ChemIDplus:]
synonym: "1-Propylmercaptan" EXACT [ChemIDplus:]
synonym: "Propane-1-thiol" EXACT [KEGG COMPOUND:]
synonym: "Propylthiol" EXACT [ChemIDplus:]
synonym: "n-Propyl mercaptan" EXACT [ChemIDplus:]
synonym: "propane-1-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Propylthiol" EXACT [ChemIDplus:]
synonym: "Propyl mercaptan" EXACT [KEGG COMPOUND:]
synonym: "n-Propylmercaptan" EXACT [ChemIDplus:]
synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUVIGLJNEAMWEG-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:107-03-9 "CAS Registry Number"
xref: ChemIDplus:107-03-9 "CAS Registry Number"
xref: Beilstein:1696860 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08390 "KEGG COMPOUND"
is_a: CHEBI:47908

[Term]
id: CHEBI:8474
name: propane-2-thiol
def: "An alkanethiol that has formula C3H8S." []
synonym: "Isopropyl mercaptan" EXACT [KEGG COMPOUND:]
synonym: "2-Propanethiol" EXACT [KEGG COMPOUND:]
synonym: "1-Methylethanethiol" EXACT [ChemIDplus:]
synonym: "2-Propanethiol" EXACT [ChemIDplus:]
synonym: "Isopropylmercaptan" EXACT [ChemIDplus:]
synonym: "Isopropylthiol" EXACT [ChemIDplus:]
synonym: "2-Mercaptopropane" EXACT [ChemIDplus:]
synonym: "propane-2-thiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propylmercaptan" EXACT [ChemIDplus:]
synonym: "Isopropanethiol" EXACT [ChemIDplus:]
synonym: "Isopropyl mercaptan" EXACT [ChemIDplus:]
synonym: "Propane-2-thiol" EXACT [KEGG COMPOUND:]
synonym: "C3H8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8S/c1-3(2)4/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJRCEJOSASVSRA-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75-33-2 "CAS Registry Number"
xref: Beilstein:605260 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08391 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-33-2 "CAS Registry Number"
is_a: CHEBI:47908

[Term]
id: CHEBI:38625
name: 2-(ethylsulfanyl)ethanethiol
def: "An alkanethiol that has formula C4H10S2." []
synonym: "2-ethylthioethanethiol" EXACT [ChemIDplus:]
synonym: "2-(ethylthio)ethanethiol" EXACT [ChemIDplus:]
synonym: "2-(ethylsulfanyl)ethanethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10S2" RELATED FORMULA [ChEBI:]
synonym: "CCSCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYQVQZXLTJHEKZ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26750-44-7 "CAS Registry Number"
xref: Beilstein:1731374 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DSM" EXACT [NIST Chemistry WebBook:]
synonym: "O,O-dimethyl S-ethylmercaptoethyl thiophosphate" EXACT [ChemIDplus:]
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl thiophosphate" EXACT [IUPAC:]
synonym: "O,O-dimethyl S-(2-(ethylthio)ethyl)phosphorothioate" EXACT [ChemIDplus:]
synonym: "C6H15O3PS2" RELATED FORMULA [ChEBI:]
synonym: "CCSCCSP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEBQKRLKWNIYKK-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:919-86-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:919-86-8 "CAS Registry Number"
xref: Beilstein:1707311 "Beilstein Registry Number"
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_functional_parent CHEBI:38625

[Term]
id: CHEBI:38962
name: thiometon
def: "An organothiophosphate insecticide that has formula C6H15O2PS3." []
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-Dimethyl-S-(2-ethylmercaptoethyl) dithiophosphate" EXACT [NIST Chemistry WebBook:]
synonym: "M 81" EXACT [ChemIDplus:]
synonym: "S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate" RELATED [IUPAC:]
synonym: "Ekatin" EXACT [ChemIDplus:]
synonym: "Phosphorodithioic acid, S-(2-(ethylthio)ethyl) O,O-dimethyl ester" EXACT [ChemIDplus:]
synonym: "C6H15O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCSCCSP(=S)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15O2PS3/c1-4-11-5-6-12-9(10,7-2)8-3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPASCBHCTNRLRM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:640-15-3 "CAS Registry Number"
xref: ChemIDplus:640-15-3 "CAS Registry Number"
xref: Beilstein:1707379 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38625

[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" EXACT [ChEBI:]
synonym: "C3H8S2" RELATED FORMULA [ChEBI:]
synonym: "CCSCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8S2/c1-2-5-3-4/h4H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRQFYSHDLYCPRC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1731145 "Beilstein Registry Number"
is_a: CHEBI:22327
is_a: CHEBI:47908

[Term]
id: CHEBI:38764
name: phorate
alt_id: CHEBI:583893
def: "An organothiophosphate insecticide that has formula C7H17O2PS3." []
synonym: "O,O-Diethyl S-ethylmercaptomethyl dithiophosphate" EXACT [ChemIDplus:]
synonym: "Thimet" EXACT [ChemIDplus:]
synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-diethyl S-[(ethylsulfanyl)methyl] dithiophosphate" EXACT [IUPAC:]
synonym: "O,O-Diethyl S-(ethylthio)methyl phosphorodithioate" EXACT [ChemIDplus:]
synonym: "Phosphorodithioic acid, O,O-diethyl S-((ethylthio)methyl) ester" EXACT [ChemIDplus:]
synonym: "C7H17O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCSCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BULVZWIRKLYCBC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:298-02-2 "CAS Registry Number"
xref: Beilstein:1708517 "Beilstein Registry Number"
xref: ChemIDplus:298-02-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38829

[Term]
id: CHEBI:23853
name: dithiol
synonym: "dithiols" EXACT [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" EXACT [ChemIDplus:]
synonym: "4,4'-Dimercaptobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "4,4'-Thiobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "4,4'-Biphenyldithiol" EXACT [KEGG COMPOUND:]
synonym: "C12H10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Sc1ccc(cc1)-c1ccc(S)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10S2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRPKUXAKHIINGG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6954-27-4 "CAS Registry Number"
xref: KEGG COMPOUND:6954-27-4 "CAS Registry Number"
xref: KEGG COMPOUND:C14569 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "HS-CH2-NH-CH2-SH" EXACT [ChEBI:]
synonym: "iminodimethanethiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7NS2" RELATED FORMULA [ChEBI:]
synonym: "SCNCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQYHHBYNPBMDEF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23853

[Term]
id: CHEBI:888
name: 2,3-disulfanylpropane-1-sulfonic acid
def: "An alkanesulfonic acid that has formula C3H8O3S3." []
synonym: "2,3-Dimercapto-1-propanesulfonic acid" EXACT [ChemIDplus:]
synonym: "2,3-disulfanylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dimercaptopropan-1-sulfonsaeure" EXACT [ChemIDplus:]
synonym: "(+-)-2,3-dimercapto-1-propanesulfonic acid" EXACT [ChemIDplus:]
synonym: "DL-2,3-Dimercaptopropane-1-sulfonic acid" EXACT [ChemIDplus:]
synonym: "DMPS" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dimercaptopropane-1-sulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "C3H8O3S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)CC(S)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLVSRWOIZZXQAD-JLSKMEETCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1763751 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10922 "KEGG COMPOUND"
xref: ChemIDplus:74-61-3 "CAS Registry Number"
xref: KEGG COMPOUND:74-61-3 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "trimethylenedithioglycol" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylenedithiol" EXACT [NIST Chemistry WebBook:]
synonym: "dithiotrimethyleneglycol" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-PROPANEDITHIOL" EXACT [MSDchem:]
synonym: "trimethylene dimercaptan" EXACT [NIST Chemistry WebBook:]
synonym: "propane-1,3-dithiol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-dimercaptopropane" EXACT [ChemIDplus:]
synonym: "C3H8S2" RELATED FORMULA [ChEBI:]
synonym: "SCCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJLMKPKYJBQJNH-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:109-80-8 "CAS Registry Number"
xref: ChemIDplus:1071197 "Beilstein Registry Number"
xref: MSDchem:PDT "MSDchem"
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)]" EXACT [IUPAC:]
synonym: "hydridohydroxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfensaeure" EXACT [ChEBI:]
synonym: "HSOH" EXACT [IUPAC:]
synonym: "sulfenic acid" EXACT [IUPAC:]
synonym: "sulphenic acid" EXACT [ChEBI:]
synonym: "H2OS" RELATED FORMULA [ChEBI:]
synonym: "[H]OS[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2OS/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVEZZJVBDQCTEF-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:672 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "sulfenic acid derivatives" EXACT [ChEBI:]
is_a: CHEBI:33424
relationship: has_functional_parent CHEBI:37858

[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" EXACT [ChEBI:]
synonym: "SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfenic acids" EXACT [IUPAC:]
synonym: "organosulfenic acids" EXACT [ChEBI:]
synonym: "HOSR" RELATED FORMULA [ChEBI:]
synonym: "OS[*]" EXACT 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" EXACT [IUPAC:]
synonym: "benzenesulfenic acid" EXACT [IUPAC:]
synonym: "C6H6OS" RELATED FORMULA [ChEBI:]
synonym: "OSc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6OS/c7-8-6-4-2-1-3-5-6/h1-5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBADVBNRRHVIAO-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1927368 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:27610-20-4 "CAS Registry Number"
xref: ChemIDplus:27610-20-4 "CAS Registry Number"
is_a: CHEBI:51334

[Term]
id: CHEBI:48272
name: methylsulfanol
def: "A SO-thioperoxol that has formula CH4OS." []
synonym: "methanesulfenic acid" EXACT [NIST Chemistry WebBook:]
synonym: "methane-SO-thioperoxol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-S-OH" EXACT [IUPAC:]
synonym: "S-methyl thiohydroperoxide" EXACT [IUPAC:]
synonym: "CH4OS" RELATED FORMULA [ChEBI:]
synonym: "CSO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4OS/c1-3-2/h2H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLGWYKOEXANHJT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2035796 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:62965-22-4 "CAS Registry Number"
xref: ChemIDplus:62965-22-4 "CAS Registry Number"
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](.)" EXACT [ChEBI:]
synonym: "H3S(.)" EXACT [IUPAC:]
synonym: "H3S" RELATED FORMULA [ChEBI:]
synonym: "[H][S]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3S/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPMPBVVOGACAKA-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:217215 "Gmelin Registry Number"
is_a: CHEBI:33535

[Term]
id: CHEBI:30488
name: sulfonium
def: "A sulfonium compound that has formula H3S." []
synonym: "H3S(+)" EXACT [IUPAC:]
synonym: "[SH3](+)" EXACT [ChEBI:]
synonym: "H3S+" EXACT [NIST Chemistry WebBook:]
synonym: "sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphonium" EXACT [ChEBI:]
synonym: "sulfanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3S" RELATED FORMULA [ChEBI:]
synonym: "[H][S+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S/h1H2/p+1/fH3S/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWSOTUBLDIXVET-HWAZUMKQCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:307 "Gmelin Registry Number"
xref: ChemIDplus:18155-21-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:18155-21-0 "CAS Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "H2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30488
is_a: CHEBI:24433

[Term]
id: CHEBI:30489
name: trihydridosulfate(1-)
def: "A sulfur hydride that has formula H3S." []
synonym: "H3S(-)" EXACT [IUPAC:]
synonym: "trihydridosulfate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SH3](-)" EXACT [ChEBI:]
synonym: "sulfanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3S" RELATED FORMULA [ChEBI:]
synonym: "[H][S-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3S/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXFIIAJCQFUWKG-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:453999 "Gmelin Registry Number"
is_a: CHEBI:33535

[Term]
id: CHEBI:29919
name: hydrosulfide
alt_id: CHEBI:407957
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" EXACT [NIST Chemistry WebBook:]
synonym: "hydrosulfide" EXACT [IUPAC:]
synonym: "HS(-)" EXACT [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
synonym: "[S-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S/h1H2/p-1/fHS/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWSOTUBLDIXVET-FXVRFGOXCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15035-72-0 "CAS Registry Number"
xref: Gmelin:24766 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:15035-72-0 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "sulfido" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29919
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(+)" EXACT [IUPAC:]
synonym: "HS+" EXACT [NIST Chemistry WebBook:]
synonym: "hydridosulfur(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS" RELATED FORMULA [ChEBI:]
synonym: "[S+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HS/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSVBMMRCPHEJKN-UHFFFAOYAG" EXACT 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(-)" EXACT [IUPAC:]
synonym: "[HS2](-)" EXACT [ChEBI:]
synonym: "HSS anion" EXACT [NIST Chemistry WebBook:]
synonym: "HS2" RELATED FORMULA [ChEBI:]
synonym: "[H]S[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S2/c1-2/h1-2H/p-1/fHS2/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWGNESOTFCXPMA-CJIXOIRTCX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:26693-74-3 "CAS Registry Number"
xref: Gmelin:81658 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30604
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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S2/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWGNESOTFCXPMA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:763 "Gmelin Registry Number"
xref: ChemIDplus:13465-07-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:13465-07-1 "CAS Registry Number"
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:30604
is_a: CHEBI:50425

[Term]
id: CHEBI:29826
name: disulfanediyl group
synonym: "-SS-" EXACT [IUPAC:]
synonym: "dithio" EXACT [IUPAC:]
synonym: "disulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:33114
is_a: CHEBI:33246

[Term]
id: CHEBI:30605
name: disulfanyl group
synonym: "disulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SSH" EXACT [IUPAC:]
synonym: "HS2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:33114
is_a: CHEBI:33246

[Term]
id: CHEBI:37180
name: tetrahydridosulfur
def: "A sulfur hydride that has formula H4S." []
synonym: "sulfurane" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4S/h1H4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNDHBMUTTTWRJA-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:308 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "HSSS(-)" EXACT [IUPAC:]
synonym: "HS3" RELATED FORMULA [ChEBI:]
synonym: "[H]SS[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S3/c1-3-2/h1-2H/p-1/fHS3/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBMBVTRWEAAZEY-MNIYWJOVCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:558248 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "HSSSS(-)" EXACT [IUPAC:]
synonym: "tetrasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS4" RELATED FORMULA [ChEBI:]
synonym: "[H]SSS[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H/p-1/fHS4/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKRMQEUTISXXQP-UHIOTROVCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:558420 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKRMQEUTISXXQP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:184498 "Gmelin Registry Number"
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:30610

[Term]
id: CHEBI:30607
name: tetrasulfanyl group
synonym: "-SSSSH" EXACT [IUPAC:]
synonym: "tetrasulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS4" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:50364
is_a: CHEBI:33246

[Term]
id: CHEBI:29836
name: tetrasulfanediyl group
synonym: "tetrasulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SSSS-" EXACT [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:50364
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S3/c1-3-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBMBVTRWEAAZEY-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3903006 "Beilstein Registry Number"
xref: Gmelin:25473 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "HS3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:50365
is_a: CHEBI:33246

[Term]
id: CHEBI:29834
name: trisulfanediyl group
synonym: "trisulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SSS-" EXACT [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:50365
is_a: CHEBI:33246

[Term]
id: CHEBI:30611
name: pentasulfanide
def: "A sulfur hydride that has formula HS5." []
synonym: "[HS5](-)" EXACT [ChEBI:]
synonym: "pentasulfan-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSSSSS(-)" EXACT [IUPAC:]
synonym: "HS5" RELATED FORMULA [ChEBI:]
synonym: "[H]SSSS[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S5/c1-3-5-4-2/h1-2H/p-1/fHS5/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBNHIFPJXGPDIP-ZIQKUKSKCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:558768 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "dihydrogen pentasulfide" EXACT [IUPAC:]
synonym: "H2S5" RELATED FORMULA [ChEBI:]
synonym: "[H]SSSSS[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S5/c1-3-5-4-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBNHIFPJXGPDIP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3660341 "Beilstein Registry Number"
is_a: CHEBI:33535
relationship: is_conjugate_acid_of CHEBI:30611

[Term]
id: CHEBI:30608
name: pentasulfanyl group
synonym: "-SSSSSH" EXACT [IUPAC:]
synonym: "pentasulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS5" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:50374
is_a: CHEBI:33246

[Term]
id: CHEBI:36903
name: selenium hydride
synonym: "selenium hydride" EXACT [ChEBI:]
synonym: "hydrides of selenium" EXACT [ChEBI:]
synonym: "selenium hydrides" EXACT [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" EXACT [UM-BBD:]
synonym: "[SeH2]" EXACT [IUPAC:]
synonym: "dihydrogen selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Se" EXACT [IUPAC:]
synonym: "Hydrogen selenide" EXACT [KEGG COMPOUND:]
synonym: "H2Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][Se][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Se/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPVXKVOXSXTJOY-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7783-07-5 "CAS Registry Number"
xref: ChEBI:c0745 "UM-BBD compID"
xref: ChemIDplus:7783-07-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01528 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "HSe" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16503
is_a: CHEBI:24433

[Term]
id: CHEBI:29317
name: selanide
def: "A selenium hydride that has formula HSe." []
synonym: "HSe(-)" EXACT [IUPAC:]
synonym: "hydrogen(selenide)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSe" RELATED FORMULA [ChEBI:]
synonym: "[Se-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Se/h1H2/p-1/fHSe/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPVXKVOXSXTJOY-OKXJDTNJCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:773467 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "selenonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoselenium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeH3](+)" EXACT [ChEBI:]
synonym: "H3Se" RELATED FORMULA [ChEBI:]
synonym: "[H][Se+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Se/h1H2/p+1/fH3Se/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPVXKVOXSXTJOY-NJHLRYDDCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:557990 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "H3Se(-)" EXACT [IUPAC:]
synonym: "selanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Se" RELATED FORMULA [ChEBI:]
synonym: "[H][Se-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3Se/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAYILYKAWAUVDA-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36903

[Term]
id: CHEBI:30484
name: trihydridoselenium(.)
def: "A selenium hydride that has formula H3Se." []
synonym: "[SeH3](.)" EXACT [ChEBI:]
synonym: "lambda(4)-selanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridoselenium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Se(.)" EXACT [IUPAC:]
synonym: "H3Se" RELATED FORMULA [ChEBI:]
synonym: "[H][Se]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3Se/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRZOLKAWVAVVJM-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:647229 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "HSe" RELATED FORMULA [ChEBI:]
synonym: "[Se+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HSe/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVYQWKJDVCSMKZ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:277536 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "HSeSe(-)" EXACT [IUPAC:]
synonym: "HSe2" RELATED FORMULA [ChEBI:]
synonym: "[H][Se][Se-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Se2/c1-2/h1-2H/p-1/fHSe2/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVJWYAUVPWRPJX-MCCHGNRNCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:558109 "Gmelin Registry Number"
is_a: CHEBI:36903

[Term]
id: CHEBI:50476
name: diselane
def: "A selenium hydride that has formula H2Se2." []
synonym: "H2Se2" EXACT [IUPAC:]
synonym: "diselane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSeSeH" EXACT [IUPAC:]
synonym: "dihydrogen diselenide" EXACT [IUPAC:]
synonym: "bis(hydridoselenium)(Se--Se)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Se2" RELATED FORMULA [ChEBI:]
synonym: "[H][Se][Se][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Se2/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVJWYAUVPWRPJX-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:558110 "Gmelin Registry Number"
is_a: CHEBI:36903

[Term]
id: CHEBI:30602
name: diselanyl group
synonym: "diselanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SeSeH" EXACT [IUPAC:]
synonym: "HSe2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:50476

[Term]
id: CHEBI:36649
name: tellurium hydride
synonym: "hydrides of tellurium" EXACT [ChEBI:]
synonym: "tellurium hydrides" EXACT [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: "tellane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen telluride" EXACT [NIST Chemistry WebBook:]
synonym: "[TeH2]" EXACT [IUPAC:]
synonym: "dihydrogen tellanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te" EXACT [IUPAC:]
synonym: "hydrogen tellanide" EXACT [IUPAC:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Te/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTLHPSMQDDEFRU-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:799 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7783-09-7 "CAS Registry Number"
xref: MolBase:1782 "MolBase"
xref: ChemIDplus:7783-09-7 "CAS Registry Number"
is_a: CHEBI:36649
is_a: CHEBI:37176

[Term]
id: CHEBI:30458
name: tellanyl group
synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-TeH" EXACT [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:49907
is_a: CHEBI:24433

[Term]
id: CHEBI:30455
name: tellanediyl group
synonym: "tellanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">Te" EXACT [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:49907
is_a: CHEBI:24433

[Term]
id: CHEBI:30456
name: tellanylidene group
synonym: "=Te" EXACT [IUPAC:]
synonym: "tellanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluroxo" EXACT [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:49907
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](-)" EXACT [ChEBI:]
synonym: "Tellurium hydride anion" EXACT [NIST Chemistry WebBook:]
synonym: "HTe(-)" EXACT [IUPAC:]
synonym: "tellanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
synonym: "[Te-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Te/h1H2/p-1/fHTe/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTLHPSMQDDEFRU-CPMYRGEBCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:1407875 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "H3Te(-)" EXACT [IUPAC:]
synonym: "trihydridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3Te/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVMUQQFHKKYKEH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30482
name: telluronium
def: "A tellurium hydride that has formula H3Te." []
synonym: "telluronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Te(+)" EXACT [IUPAC:]
synonym: "tellanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[TeH3](+)" EXACT [ChEBI:]
synonym: "H3Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Te/h1H2/p+1/fH3Te/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTLHPSMQDDEFRU-WJKJRPQRCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36649

[Term]
id: CHEBI:30447
name: tellaniumyl group
synonym: "-TeH2(+)" EXACT [IUPAC:]
synonym: "tellaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30482
is_a: CHEBI:24433

[Term]
id: CHEBI:30459
name: tellanylium
def: "A tellurium hydride that has formula HTe." []
synonym: "HTe(+)" EXACT [IUPAC:]
synonym: "[TeH](+)" EXACT [ChEBI:]
synonym: "hydridotellurium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
synonym: "[Te+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HTe/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJGCOINDZWXYSL-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1485440 "Gmelin Registry Number"
is_a: CHEBI:36649

[Term]
id: CHEBI:30457
name: tellanyl
def: "A tellurium hydride that has formula HTe." []
synonym: "HTe(.)" EXACT [IUPAC:]
synonym: "(TeH)(.)" EXACT [ChEBI:]
synonym: "tellanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellurium monohydride" EXACT [NIST Chemistry WebBook:]
synonym: "hydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe" RELATED FORMULA [ChEBI:]
synonym: "[Te][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HTe/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRXBBBXKJACONU-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13940-36-8 "CAS Registry Number"
xref: Gmelin:122588 "Gmelin Registry Number"
is_a: CHEBI:36649

[Term]
id: CHEBI:50478
name: ditellane
def: "A tellurium hydride that has formula H2Se2." []
synonym: "HTeTeH" EXACT [IUPAC:]
synonym: "ditellane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Te2" EXACT [IUPAC:]
synonym: "dihydrogen ditellanide" EXACT [IUPAC:]
synonym: "bis(hydridotellurium)(Te--Te)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Se2" RELATED FORMULA [ChEBI:]
synonym: "[H][Te][Te][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Te2/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVCDLODDVKFSTM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:239518 "Gmelin Registry Number"
is_a: CHEBI:36649

[Term]
id: CHEBI:30601
name: ditellanyl group
synonym: "-TeTeH" EXACT [IUPAC:]
synonym: "ditellanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:50478

[Term]
id: CHEBI:30600
name: ditellanide
def: "A tellurium hydride that has formula HTe2." []
synonym: "[HTe2](-)" EXACT [ChEBI:]
synonym: "HTeTe(-)" EXACT [IUPAC:]
synonym: "ditellanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTe2" RELATED FORMULA [ChEBI:]
synonym: "[TeH][Te-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2Te2/c1-2/h1-2H/p-1/fHTe2/h1h/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVCDLODDVKFSTM-ZNRZHXITCZ" EXACT 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(.)" EXACT [IUPAC:]
synonym: "[TeH3](.)" EXACT [ChEBI:]
synonym: "trihydridotellurium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Te" RELATED FORMULA [ChEBI:]
synonym: "[H][Te]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3Te/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYZKSQXXYHMOMF-UHFFFAOYAZ" EXACT 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4Te/h1H4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYADSUHJKDFAEG-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:674128 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "polane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen polonide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Po" EXACT [IUPAC:]
synonym: "H2Po" RELATED FORMULA [ChEBI:]
synonym: "[H][Po][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po.2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFSDTGZOZPQDCK-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:25163 "Gmelin Registry Number"
xref: Gmelin:169602 "Gmelin Registry Number"
is_a: CHEBI:36917
is_a: CHEBI:36902
is_a: CHEBI:37176

[Term]
id: CHEBI:35881
name: pnictogen hydride
synonym: "pnictogen hydrides" EXACT [ChEBI:]
synonym: "pnictogen hydride" EXACT [ChEBI:]
is_a: CHEBI:33302
is_a: CHEBI:33242

[Term]
id: CHEBI:35106
name: nitrogen hydride
synonym: "nitrogen hydrides" EXACT [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:35881

[Term]
id: CHEBI:29337
name: azanide
def: "A nitrogen hydride that has formula H2N." []
synonym: "amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH2(-)" EXACT [IUPAC:]
synonym: "dihydridonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
synonym: "[H][N-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N/h1H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYGWNUKOUCZBND-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35106
relationship: is_conjugate_base_of CHEBI:16134

[Term]
id: CHEBI:29772
name: hydroxyazanide
synonym: "hydridohydroxidonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HONH](-)" EXACT [IUPAC:]
synonym: "hydroxyazanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
synonym: "[NH-]O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2NO/c1-2/h1-2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHQRPERTLOUCMP-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1241774 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:29337
relationship: is_conjugate_base_of CHEBI:15429

[Term]
id: CHEBI:30226
name: azanidylidene group
synonym: "azanidylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=N(-)" EXACT [IUPAC:]
synonym: "amidylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)N=" EXACT [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29337
is_a: CHEBI:24433

[Term]
id: CHEBI:29318
name: aminyl
def: "A nitrogen hydride that has formula H2N." []
synonym: "azanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "NH2(.)" EXACT [IUPAC:]
synonym: "dihydridonitrogen(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminyl" EXACT [IUPAC:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
synonym: "[H][N][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDFFNEOEWAXZRQ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13770-40-6 "CAS Registry Number"
is_a: CHEBI:35106

[Term]
id: CHEBI:29338
name: azanylium
def: "A nitrogen hydride that has formula H2N." []
synonym: "NH2(+)" EXACT [IUPAC:]
synonym: "dihydridonitrogen(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
synonym: "[H][N+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTLMMXDMXKCANI-UHFFFAOYAH" EXACT 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-)" EXACT [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N--][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN/h1H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZQYTNGKSBCIOE-UHFFFAOYAQ" EXACT 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(+)" EXACT [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N][H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCELGLLFWPQDDS-UHFFFAOYAZ" EXACT 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.)" EXACT [IUPAC:]
synonym: "azanediyl" RELATED [IUPAC:]
synonym: "NH" EXACT [NIST Chemistry WebBook:]
synonym: "imidogen" EXACT [NIST Chemistry WebBook:]
synonym: "azanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrene" EXACT [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDCKRJPYJMCOFO-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:66 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13774-92-0 "CAS Registry Number"
is_a: CHEBI:35106

[Term]
id: CHEBI:30096
name: diazene
def: "A nitrogen hydride that has formula H2N2." []
synonym: "HN=NH" EXACT [IUPAC:]
synonym: "Diimide" EXACT [NIST Chemistry WebBook:]
synonym: "diazene" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "N=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAABOESOVLLHRU-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3618-05-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:3618-05-1 "CAS Registry Number"
is_a: CHEBI:35106
relationship: is_conjugate_acid_of CHEBI:30103

[Term]
id: CHEBI:30106
name: azo group
synonym: "azo" EXACT [IUPAC:]
synonym: "-N=N-" EXACT [IUPAC:]
synonym: "diazene-1,2-diyl" EXACT [IUPAC:]
synonym: "diazenediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30096
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
relationship: has_part CHEBI:30106

[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:11940
alt_id: CHEBI:11939
alt_id: CHEBI:1771
def: "An azobenzene that has formula C14H15N3." []
synonym: "N,N-dimethyl-4-(phenylazo)aniline" EXACT [ChEBI:]
synonym: "4-(Phenylazo)-N,N-dimethylaniline" EXACT [ChemIDplus:]
synonym: "N,N-dimethyl-4-(phenyldiazenyl)aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(N,N-Dimethylamino)azobenzene" EXACT [ChemIDplus:]
synonym: "N,N-dimethyl-4-(phenylazo)benzenamine" EXACT [ChEBI:]
synonym: "N,N-Dimethyl-4-(phenylazo)benzenamine" EXACT [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)azobenzene" EXACT [KEGG COMPOUND:]
synonym: "Dimethyl yellow" EXACT [KEGG COMPOUND:]
synonym: "Methyl yellow" EXACT [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)phenylazobenzene" EXACT [KEGG COMPOUND:]
synonym: "C14H15N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ccc(cc1)N=Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCYPECIVGRXBMO-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:60-11-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03764 "KEGG COMPOUND"
is_a: CHEBI:22682

[Term]
id: CHEBI:8464
name: prontosil
alt_id: CHEBI:554014
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" EXACT [KEGG COMPOUND:]
synonym: "4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfamidochrysoidine" EXACT [KEGG COMPOUND:]
synonym: "Prontosil" EXACT [KEGG COMPOUND:]
synonym: "p-((2,4-Diaminophenyl)azo)benzenesulphonamide" EXACT [ChemIDplus:]
synonym: "Rubiazol" EXACT [ChemIDplus:]
synonym: "C12H13N5O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(c(N)c1)\\N=N\\c1ccc(cc1)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABBQGOCHXSPKHJ-VHOFBASHDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07573 "KEGG COMPOUND"
xref: ChemIDplus:103-12-8 "CAS Registry Number"
xref: Beilstein:757127 "Beilstein Registry Number"
xref: KEGG COMPOUND:103-12-8 "CAS Registry Number"
is_a: CHEBI:22682
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:45373

[Term]
id: CHEBI:233869
name: 4-(phenylazo)aniline
def: "Azobenzene substituted at one of the 4-positions by an amino group." []
synonym: "Aniline Yellow" EXACT [ChemIDplus:]
synonym: "4-Aminoazobenzene" EXACT [ChemIDplus:]
synonym: "4-(Phenylazo)benzenamine" EXACT [ChemIDplus:]
synonym: "4-Phenylazo-phenylamine" EXACT [ChEMBL:]
synonym: "4-[(E)-phenyldiazenyl]aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "AAB" EXACT [ChEBI:]
synonym: "4-Amino-1,1'-azobenzene" EXACT [ChemIDplus:]
synonym: "p-aminoazobenzene" EXACT [ChemIDplus:]
synonym: "C12H11N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)\\N=N\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPQKUYVSJWQSDY-CCEZHUSRBB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:18844695 "PubMed citation"
xref: ChEMBL:7265110 "PubMed citation"
xref: ChemIDplus:60-09-3 "CAS Registry Number"
is_a: CHEBI:50471
is_a: CHEBI:22682
relationship: has_role CHEBI:37958
relationship: has_functional_parent CHEBI:190358

[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" EXACT [ChemIDplus:]
synonym: "4,4'-Azodianiline" EXACT [ChemIDplus:]
synonym: "p'-Amino-p-aminoazobenzene" EXACT [ChemIDplus:]
synonym: "p-Azoaniline" EXACT [ChemIDplus:]
synonym: "Disperse Orange 3" EXACT [ChEBI:]
synonym: "p-Diaminoazobenzene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQIKKETXZQDHGE-FOCLMDBBBU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:18844695 "PubMed citation"
xref: ChemIDplus:538-41-0 "CAS Registry Number"
xref: Beilstein:745553 "Beilstein Registry Number"
is_a: CHEBI:50471
is_a: CHEBI:22682
relationship: has_role CHEBI:37958
relationship: has_functional_parent CHEBI:190358

[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" EXACT [ChemIDplus:]
synonym: "4-(2-phenyldiazenyl)-benzenesulfonic acid" EXACT [ChemIDplus:]
synonym: "p-(Phenylazo)benzenesulfonic acid" EXACT [ChemIDplus:]
synonym: "C12H10N2O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc(cc1)\\N=N\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJMNDPOSKIBVGX-QWGPVMRIDG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2484-88-0 "CAS Registry Number"
xref: ChemIDplus:2484-88-0 "CAS Registry Number"
xref: Beilstein:749372 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Azofume" EXACT [ChemIDplus:]
synonym: "1,2-Diphenyldiazene" EXACT [ChemIDplus:]
synonym: "Azobenzol" EXACT [ChemIDplus:]
synonym: "Benzofume" EXACT [ChemIDplus:]
synonym: "Azodibenzene" EXACT [ChemIDplus:]
synonym: "Azobenzide" EXACT [ChemIDplus:]
synonym: "Azodibenzeneazofume" EXACT [ChemIDplus:]
synonym: "Diazobenzene" EXACT [ChemIDplus:]
synonym: "Diphenyldiazene" EXACT [ChemIDplus:]
synonym: "Benzeneazobenzene" EXACT [ChemIDplus:]
synonym: "Diphenyldiimide" EXACT [ChemIDplus:]
synonym: "trans-Azobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "diphenyldiazene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-1,2-diphenyldiazene" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)N=Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMLAVOWQYNRWNQ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:103-33-3 "CAS Registry Number"
xref: Beilstein:742609 "Beilstein Registry Number"
xref: Gmelin:4376 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:103-33-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(E)-azobisbenzene" EXACT [ChEBI:]
synonym: "(E)-azobenzol" EXACT [ChEBI:]
synonym: "(E)-azodibenzene" EXACT [ChEBI:]
synonym: "C12H10N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\N=N\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMLAVOWQYNRWNQ-BUHFOSPRBP" EXACT InChIKey [ChEBI:]
xref: Gmelin:83610 "Gmelin Registry Number"
xref: Beilstein:742610 "Beilstein Registry Number"
is_a: CHEBI:190358

[Term]
id: CHEBI:58997
name: (Z)-azobenzene
def: "The (Z)-isomer of azobenzene." []
synonym: "cis-azobenzene" EXACT [ChEBI:]
synonym: "(Z)-diphenyldiazene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Z)-azobisbenzene" EXACT [ChEBI:]
synonym: "(Z)-azobenzol" EXACT [ChEBI:]
synonym: "(Z)-azodibenzene" EXACT [ChEBI:]
synonym: "C12H10N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\N=N/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13-" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMLAVOWQYNRWNQ-YPKPFQOOBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:956888 "Beilstein Registry Number"
xref: Gmelin:51292 "Gmelin Registry Number"
is_a: CHEBI:190358

[Term]
id: CHEBI:34653
name: Congo Red
alt_id: CHEBI:255755
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)" EXACT [ChemIDplus:]
synonym: "Sodium diphenyldiazo-bis-alpha-naphthylaminesulfonate" EXACT [KEGG COMPOUND:]
synonym: "Direct red 28" EXACT [KEGG COMPOUND:]
synonym: "Congo red" EXACT [KEGG COMPOUND:]
synonym: "Kongorot" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H22N6O6S2.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQFVPQOLBLOTPF-ZNONBLGXCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14078 "KEGG COMPOUND"
xref: KEGG COMPOUND:573-58-0 "CAS Registry Number"
xref: Beilstein:741468 "Beilstein Registry Number"
xref: Beilstein:3894858 "Beilstein Registry Number"
xref: ChemIDplus:573-58-0 "CAS Registry Number"
xref: Gmelin:135213 "Gmelin Registry Number"
is_a: CHEBI:37533
relationship: has_part CHEBI:38216
relationship: has_functional_parent CHEBI:38217

[Term]
id: CHEBI:48959
name: monoazo compound
is_a: CHEBI:37533

[Term]
id: CHEBI:48958
name: 1,1'-azobis(N,N-dimethylformamide)
def: "A monoazo compound that has formula C6H12N4O2." []
synonym: "1,1'-azobis(N,N-dimethylformamide)" EXACT [ChemIDplus:]
synonym: "N,N,N',N'-tetramethylazodicarboxamide" EXACT [ChemIDplus:]
synonym: "diazenedicarboxylic acid bis(N,N-dimethylamide)" EXACT [ChemIDplus:]
synonym: "tetramethyldiazenedicarboxamide" EXACT [ChemIDplus:]
synonym: "azodicarboxylic acid bis-dimethylamide" EXACT [ChemIDplus:]
synonym: "Diamide" EXACT [ChemIDplus:]
synonym: "N,N,N',N'-tetramethylazobisformamide" EXACT [ChemIDplus:]
synonym: "TMAD" EXACT [ChemIDplus:]
synonym: "3-(N,N-dimethylcarbamoylimido)-1,1-dimethylurea" EXACT [ChemIDplus:]
synonym: "N,N,N',N'-tetramethylazoformamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLSDXINSOMDCBK-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:913769 "Gmelin Registry Number"
xref: ChemIDplus:10465-78-8 "CAS Registry Number"
xref: ChemIDplus:1910409 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLSDXINSOMDCBK-BQYQJAHWBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2209800 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7-" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLSDXINSOMDCBK-FPLPWBNLBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2414833 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C19H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc(cc1)N=Nc1ccc(cc1)C(=O)ON1C(=O)CCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBOVDNBDQHYNJI-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_role CHEBI:51217
is_a: CHEBI:48959

[Term]
id: CHEBI:53554
name: 4,4'-azodibenzenearsonic acid
def: "The azo compound formed from arsanilic acid." []
synonym: "para-Azobenzenearsonate" EXACT [ChemIDplus:]
synonym: "ABA" RELATED [ChEBI:]
synonym: "[(E)-diazene-1,2-diyldibenzene-4,1-diyl]bis(arsonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Azobenzenearsonate" EXACT [ChemIDplus:]
synonym: "Azophenylarsonate" EXACT [ChemIDplus:]
synonym: "p-azophenylarsonate" EXACT [ChEBI:]
synonym: "p-ABA" EXACT [ChEBI:]
synonym: "C12H12As2N2O6" RELATED FORMULA [ChemIDplus:]
synonym: "O[As](O)(=O)c1ccc(cc1)\\N=N\\c1ccc(cc1)[As](O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h17-18,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITRMROGJSNWFKO-NZMPMUPVDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3161641 "Beilstein Registry Number"
xref: CiteXplore:211841 "PubMed citation"
xref: CiteXplore:6448896 "PubMed citation"
xref: CiteXplore:6386988 "PubMed citation"
xref: ChemIDplus:7334-23-8 "CAS Registry Number"
xref: CiteXplore:6454743 "PubMed citation"
is_a: CHEBI:48959
relationship: has_functional_parent CHEBI:49477
is_a: CHEBI:22638

[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" EXACT [ChemIDplus:]
synonym: "1-phenylazo-beta-naphthol" EXACT [ChEBI:]
synonym: "1-(phenyldiazenyl)naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Grasal Orange" EXACT [ChemIDplus:]
synonym: "benzeneazo-beta-naphthol" EXACT [ChemIDplus:]
synonym: "Soudan I" EXACT [ChemIDplus:]
synonym: "Fast Orange" EXACT [ChemIDplus:]
synonym: "Fast Oil Orange" EXACT [ChemIDplus:]
synonym: "Spirit Orange" EXACT [ChemIDplus:]
synonym: "1-(Phenylazo)-2-naphthalenol" EXACT [ChemIDplus:]
synonym: "C16H12N2O" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2ccccc2c1\\N=N\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRQIXHXHHPWVIL-ISLYRVAYBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:842-07-9 "CAS Registry Number"
is_a: CHEBI:37533
relationship: has_functional_parent CHEBI:10432
relationship: has_role CHEBI:37958

[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" EXACT [ChemIDplus:]
synonym: "Procion Brilliant Red M 5B" EXACT [ChemIDplus:]
synonym: "Procion Brilliant Red 5BS" EXACT [ChemIDplus:]
synonym: "C.I. Reactive Red 2" EXACT [ChemIDplus:]
synonym: "Procion Brilliant Red MX 5B" EXACT [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: "Brilliant Red 5SKH" EXACT [ChemIDplus:]
synonym: "Reactive Brilliant Red 5SKH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;/fC19H10Cl2N6O7S2.2Na/h22H;;/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWZDJOJCYUSIEY-FXNAQKDJDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17804-49-8 "CAS Registry Number"
xref: CiteXplore:11696055 "PubMed citation"
is_a: CHEBI:37533
relationship: has_role CHEBI:37958
is_a: CHEBI:38056

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h34,37,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBOVMYYXPJSURC-AULBUYMVCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:8746515 "Beilstein Registry Number"
xref: CiteXplore:9819302 "PubMed citation"
xref: ChemIDplus:73816-75-8 "CAS Registry Number"
is_a: CHEBI:38056
is_a: CHEBI:37533
relationship: has_role CHEBI:37958

[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: "procion yellow MX4R" EXACT [ChemIDplus:]
synonym: "C.I. Reactive Yellow 14" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;/fC20H19ClN4O11S3.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDNHFVJYEPHAAQ-DLKCGHRXDV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9819302 "PubMed citation"
xref: ChemIDplus:18976-74-4 "CAS Registry Number"
is_a: CHEBI:26410
is_a: CHEBI:37533
relationship: has_role CHEBI:37958

[Term]
id: CHEBI:30105
name: diazo group
synonym: "diazo" EXACT IUPAC_NAME [IUPAC:]
synonym: "=N2" EXACT [IUPAC:]
synonym: "(azanidylidene)azaniumylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=N(+)=N(-)" EXACT [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30096
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:]
relationship: has_part CHEBI:30105
is_a: CHEBI:35352

[Term]
id: CHEBI:34454
name: 5-diazouracil
relationship: has_functional_parent CHEBI:17568
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" EXACT [ChEBI:]
synonym: "C7H9AsN2O3" RELATED FORMULA [ChEBI:]
synonym: "C\\N=N\\c1ccc(cc1)[As](O)(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:53840 "PubMed citation"
is_a: CHEBI:33456
relationship: has_parent_hydride CHEBI:30096
relationship: has_functional_parent CHEBI:49477

[Term]
id: CHEBI:30099
name: diazynediium
def: "A nitrogen hydride that has formula H2N2." []
synonym: "diazynediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HNNH](2+)" EXACT [ChEBI:]
synonym: "HNNH(2+)" EXACT [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]#[N+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2/c1-2/h1-2H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIDSLFHMVHAEHA-UHFFFAOYAZ" EXACT 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: "diazane-1,2-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNNH(2-)" EXACT [IUPAC:]
synonym: "[HNNH](2-)" EXACT [ChEBI:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "[NH-][NH-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2/c1-2/h1-2H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHLWSQSGFMSSAR-UHFFFAOYAB" EXACT 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" EXACT [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:16134
name: ammonia
alt_id: CHEBI:44404
alt_id: CHEBI:13407
alt_id: CHEBI:22533
alt_id: CHEBI:44269
alt_id: CHEBI:13405
alt_id: CHEBI:44284
alt_id: CHEBI:7434
alt_id: CHEBI:13406
alt_id: CHEBI:13771
def: "An azane that has formula H3N." []
synonym: "spirit of hartshorn" EXACT [ChemIDplus:]
synonym: "ammonia" EXACT IUPAC_NAME [IUPAC:]
synonym: "azane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NH3]" EXACT [MolBase:]
synonym: "ammoniac" EXACT [ChEBI:]
synonym: "NH3" EXACT [IUPAC:]
synonym: "Ammoniak" EXACT [ChemIDplus:]
synonym: "amoniaco" EXACT [ChEBI:]
synonym: "AMMONIA" EXACT [MSDchem:]
synonym: "Ammonia" EXACT [KEGG COMPOUND:]
synonym: "NH3" EXACT [KEGG COMPOUND:]
synonym: "NH3" EXACT [UniProt:]
synonym: "H3N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]N([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGZKDVFQNNGYKY-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7664-41-7 "CAS Registry Number"
xref: Gmelin:79 "Gmelin Registry Number"
xref: MolBase:930 "MolBase"
xref: Beilstein:3587154 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7664-41-7 "CAS Registry Number"
xref: MSDchem:NH3 "MSDchem"
xref: KEGG COMPOUND:C00014 "KEGG COMPOUND"
xref: KEGG COMPOUND:7664-41-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "azanyl" RELATED [IUPAC:]
synonym: "primary amino group" EXACT [ChEBI:]
synonym: "amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NH2" EXACT [IUPAC:]
synonym: "AMINO GROUP" EXACT [MSDchem:]
synonym: "H2N" RELATED FORMULA [ChEBI:]
xref: MSDchem:NH2 "MSDchem"
is_a: CHEBI:51142
relationship: is_substituent_group_from CHEBI:16134

[Term]
id: CHEBI:48373
name: amidyl group
alt_id: CHEBI:29346
alt_id: CHEBI:48221
synonym: "-NH(-)" EXACT [IUPAC:]
synonym: "azanidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "amidyl" EXACT [IUPAC:]
synonym: "(-)NH-" EXACT [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:46882

[Term]
id: CHEBI:29343
name: azanediyl group
synonym: "azanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">NH" EXACT [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16134
is_a: CHEBI:24433

[Term]
id: CHEBI:29342
name: imino group
synonym: "imino" EXACT IUPAC_NAME [IUPAC:]
synonym: "=NH" EXACT [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16134
is_a: CHEBI:24433

[Term]
id: CHEBI:15429
name: hydroxylamine
alt_id: CHEBI:5806
alt_id: CHEBI:24708
alt_id: CHEBI:43221
alt_id: CHEBI:14421
alt_id: CHEBI:10793
def: "A hydroxylamine that has formula H3NO." []
synonym: "hydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxyammonia" EXACT [NIST Chemistry WebBook:]
synonym: "Hydroxylamin" EXACT [ChEBI:]
synonym: "H2NHO" EXACT [IUPAC:]
synonym: "[NH2OH]" EXACT [IUPAC:]
synonym: "Hydroxylamine" EXACT [KEGG COMPOUND:]
synonym: "HYDROXYAMINE" EXACT [MSDchem:]
synonym: "H3NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NO" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H3NO/c1-2/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVXURJPOCDRRFD-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:478 "Gmelin Registry Number"
xref: ChemIDplus:7803-49-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00192 "KEGG COMPOUND"
xref: KEGG COMPOUND:7803-49-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:7803-49-8 "CAS Registry Number"
xref: MSDchem:HOA "MSDchem"
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" EXACT [KEGG COMPOUND:]
synonym: "NOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZTPOMIFAFKKSK-IBIRENAJCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03629 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15429
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMVAWBIOMJBQHT-YHMJCDSICY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:1784
relationship: has_functional_parent CHEBI:15429
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" EXACT [ChemIDplus:]
synonym: "N-(9H-fluoren-2-yl)-N-acetylhydroxylamine-O-sulfonic acid" EXACT [ChEBI:]
synonym: "2-acetylaminofluorene-N-sulfate" EXACT [ChemIDplus:]
synonym: "2-acetylaminofluorene N-sulfate" EXACT [ChemIDplus:]
synonym: "N-(sulfoxy)-2-fluorenylacetamide" EXACT [ChemIDplus:]
synonym: "C15H13NO5S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)N(OS(O)(=O)=O)c1ccc-2c(Cc3ccccc-23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAQHXJKAFOKQTD-GPQMBLKYCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16808-85-8 "CAS Registry Number"
xref: Beilstein:6874094 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17356
relationship: has_functional_parent CHEBI:15429
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
relationship: has_functional_parent CHEBI:15429

[Term]
id: CHEBI:29770
name: aminooxy group
synonym: "aminoxy" EXACT [IUPAC:]
synonym: "-O-NH2" EXACT [IUPAC:]
synonym: "aminooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15429
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:29769
name: hydroxyamino group
synonym: "-NH(OH)" EXACT [IUPAC:]
synonym: "hydroxyazanyl" RELATED [IUPAC:]
synonym: "hydroxyamino" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15429
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" EXACT [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" EXACT [ChEBI:]
synonym: "amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amine" EXACT [KEGG COMPOUND:]
synonym: "an amine" EXACT [UniProt:]
xref: KEGG COMPOUND:C00706 "KEGG COMPOUND"
is_a: CHEBI:50047

[Term]
id: CHEBI:35338
name: amphetamines
relationship: has_role CHEBI:35337
is_a: CHEBI:32952

[Term]
id: CHEBI:2679
name: amphetamine
alt_id: CHEBI:100543
def: "An amphetamine that has formula C9H13N." []
synonym: "beta-aminopropylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Amphetamine" EXACT [KEGG COMPOUND:]
synonym: "1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-aminopropylbenzene" EXACT [ChemIDplus:]
synonym: "amfetaminum" EXACT [ChemIDplus:]
synonym: "alpha-methylphenylethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "amphetamine" EXACT [ChEBI:]
synonym: "Amfetamine" EXACT [ChemIDplus:]
synonym: "1-Phenylpropan-2-amin" EXACT [ChEBI:]
synonym: "alpha-methylbenzeneethaneamine" EXACT [NIST Chemistry WebBook:]
synonym: "1-phenyl-2-aminopropane" EXACT [NIST Chemistry WebBook:]
synonym: "desoxynorephedrine" EXACT [ChemIDplus:]
synonym: "beta-Phenylisopropylamin" EXACT [ChemIDplus:]
synonym: "beta-phenylisopropylamine" EXACT [NIST Chemistry WebBook:]
synonym: "Amphetamin" EXACT [ChEBI:]
synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWTSXDURSIMDCE-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:300-62-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:60-15-1 "CAS Registry Number"
xref: KEGG DRUG:D07445 "KEGG DRUG"
xref: Gmelin:406210 "Gmelin Registry Number"
xref: KEGG COMPOUND:C07514 "KEGG COMPOUND"
xref: Beilstein:507867 "Beilstein Registry Number"
xref: KEGG COMPOUND:300-62-9 "CAS Registry Number"
xref: DrugBank:DB00182 "DrugBank"
xref: ChemIDplus:300-62-9 "CAS Registry Number"
is_a: CHEBI:35338

[Term]
id: CHEBI:4469
name: (S)-amphetamine
alt_id: CHEBI:123199
def: "An amphetamine that has formula C9H13N." []
synonym: "(S)-alpha-methylbenzeneethanamine" EXACT [ChemIDplus:]
synonym: "(+)-(S)-amphetamine" EXACT [ChemIDplus:]
synonym: "d-amphetamine" EXACT [ChemIDplus:]
synonym: "(S)-(+)-amphetamine" EXACT [ChemIDplus:]
synonym: "Dextroamphetamine" EXACT [KEGG COMPOUND:]
synonym: "(2S)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-alpha-methylphenethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "(alphaS)-alpha-methylbenzeneethanamine" EXACT [ChemIDplus:]
synonym: "(S)-(+)-beta-phenylisopropylamine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-amphetamine" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-alpha-methylphenylethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-1-phenyl-2-aminopropane" EXACT [ChemIDplus:]
synonym: "(S)-1-phenyl-2-propylamine" EXACT [ChemIDplus:]
synonym: "dexamphetamine" EXACT [NIST Chemistry WebBook:]
synonym: "C9H13N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWTSXDURSIMDCE-QMMMGPOBBF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01576 "DrugBank"
xref: ChemIDplus:51-64-9 "CAS Registry Number"
xref: ChemIDplus:2205872 "Beilstein Registry Number"
xref: Gmelin:1125854 "Gmelin Registry Number"
xref: KEGG DRUG:D03740 "KEGG DRUG"
xref: NIST Chemistry WebBook:51-64-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07884 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-64-9 "CAS Registry Number"
is_a: CHEBI:2679
relationship: is_enantiomer_of CHEBI:42724

[Term]
id: CHEBI:6809
name: methamphetamine
def: "An amphetamine that has formula C10H15N." []
synonym: "(S)-N,alpha-dimethylbenzeneethanamine" EXACT [ChemIDplus:]
synonym: "d-desoxyephedrine" EXACT [ChemIDplus:]
synonym: "(alphaS)-N,alpha-dimethylbenzeneethanamine" EXACT [ChemIDplus:]
synonym: "(2S)-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-(S)-N-alpha-dimethylphenethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "d-1-phenyl-2-methylaminopropane" EXACT [ChemIDplus:]
synonym: "Methamphetamine" EXACT [KEGG COMPOUND:]
synonym: "methyl-beta-phenylisopropylamine" EXACT [NIST Chemistry WebBook:]
synonym: "d-phenylisopropylmethylamine" EXACT [ChemIDplus:]
synonym: "d-N-methylamphetamine" EXACT [ChemIDplus:]
synonym: "d-deoxyephedrine" EXACT [ChemIDplus:]
synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](C)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYWUZJCMWCOHBA-VIFPVBQEBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07164 "KEGG COMPOUND"
xref: ChemIDplus:537-46-2 "CAS Registry Number"
xref: KEGG COMPOUND:537-46-2 "CAS Registry Number"
xref: Beilstein:2207147 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:537-46-2 "CAS Registry Number"
is_a: CHEBI:35338
relationship: has_functional_parent CHEBI:4469

[Term]
id: CHEBI:35340
name: methamphetamine hydrochloride
synonym: "methamphetamine hydrochloride" EXACT [ChemIDplus:]
synonym: "d-methaphetamine hydrochloride" EXACT [ChemIDplus:]
synonym: "(+)-N,alpha-dimethylphenethylamine hydrochloride" EXACT [ChemIDplus:]
synonym: "(2S)-N-methyl-1-phenylpropan-2-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "methamphetaminium chloride" EXACT [ChemIDplus:]
synonym: "C10H16ClN" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[H][N+]([H])(C)[C@@H](C)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H16N.Cl/h11H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWXDDNPPQUTEOV-ASZMLAFTDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-57-0 "CAS Registry Number"
xref: Beilstein:5125268 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:6809

[Term]
id: CHEBI:51064
name: (S)-amphetamine sulfate
def: "An amphetamine sulfate that has formula C18H28N2O4S." []
synonym: "(+)-Amphetamine sulfate" EXACT [ChemIDplus:]
synonym: "(+)-alpha-Methylphenethylamine sulfate (2:1)" EXACT [ChemIDplus:]
synonym: "D-Benzedrine sulfate" EXACT [ChemIDplus:]
synonym: "Dexamphetamine sulfate" EXACT [ChemIDplus:]
synonym: "Dextroamphetamine sulfate" EXACT [ChemIDplus:]
synonym: "D-Amphetamine sulfate" EXACT [ChemIDplus:]
synonym: "Dextro-beta-phenylisopropylamine sulfate" EXACT [ChemIDplus:]
synonym: "(S)-alpha-Methylbenzeneethanamine sulfate" EXACT [ChemIDplus:]
synonym: "Dextro-Profetamine" EXACT [ChemIDplus:]
synonym: "D-Betaphedrine" EXACT [ChemIDplus:]
synonym: "Dextro-alpha-methylphenethylamine sulfate" EXACT [ChemIDplus:]
synonym: "(+)-Amphetamine sulphate" EXACT [ChemIDplus:]
synonym: "(+)-Amitrene" EXACT [ChemIDplus:]
synonym: "Dextro-1-phenyl-2-amino-propane sulfate" EXACT [ChemIDplus:]
synonym: "Dextroamphetamine sulphate" EXACT [ChemIDplus:]
synonym: "bis{(2S)-1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:]
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)Cc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C9H13N.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/f2C9H13N.O4S.2H/q;;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYHRZPFZZDCOPH-YHPQXUNSDV" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01576 "DrugBank"
xref: ChemIDplus:51-63-8 "CAS Registry Number"
xref: KEGG DRUG:D02078 "KEGG DRUG"
xref: Beilstein:6493746 "Beilstein Registry Number"
relationship: has_part CHEBI:4469
is_a: CHEBI:51063

[Term]
id: CHEBI:42724
name: (R)-amphetamine
alt_id: CHEBI:35339
alt_id: CHEBI:123198
alt_id: CHEBI:42720
def: "An amphetamine that has formula C9H13N." []
synonym: "levamphetamine" EXACT [ChemIDplus:]
synonym: "(R)-amphetamine" EXACT [ChemIDplus:]
synonym: "(R)-alpha-methylbenzeneethanamine" EXACT [ChemIDplus:]
synonym: "(2R)-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-alpha-methylphenethylamine" EXACT [ChemIDplus:]
synonym: "(-)-amphetamine" EXACT [ChemIDplus:]
synonym: "(-)-phenylisopropylamine" EXACT [ChemIDplus:]
synonym: "levamfetamine" EXACT [ChemIDplus:]
synonym: "C9H13N" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWTSXDURSIMDCE-MRVPVSSYBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2432739 "Beilstein Registry Number"
xref: Gmelin:1125855 "Gmelin Registry Number"
xref: ChemIDplus:156-34-3 "CAS Registry Number"
is_a: CHEBI:2679
relationship: is_enantiomer_of CHEBI:4469

[Term]
id: CHEBI:51062
name: (RS)-amphetamine
is_a: CHEBI:2679

[Term]
id: CHEBI:51063
name: amphetamine sulfate
def: "An organic sulfate salt that has formula (C9H13N)2.H2SO4." []
synonym: "(+-)-Phenisopropylamine sulfate" EXACT [ChemIDplus:]
synonym: "DL-1-Phenyl-2-aminopropane sulfate" EXACT [ChemIDplus:]
synonym: "Amphamine sulfate" EXACT [ChemIDplus:]
synonym: "dl-Phenamine sulfate" EXACT [ChemIDplus:]
synonym: "Amphetamini sulfas" EXACT [ChemIDplus:]
synonym: "Amphetaminium sulfuricum" EXACT [ChemIDplus:]
synonym: "(+-)-Amphetamine sulfate" EXACT [ChemIDplus:]
synonym: "(+-)-alpha-Methylphenethylamine sulfate (2:1)" EXACT [ChemIDplus:]
synonym: "bis{1-phenylpropan-2-amine} sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenaminum" EXACT [WHO MedNet:]
synonym: "Desoxynorephedrine sulfate" EXACT [ChemIDplus:]
synonym: "(+-)-2-Amino-1-phenylpropane sulfate" EXACT [ChemIDplus:]
synonym: "DL-Amphetamine hydrogen sulfate" EXACT [ChemIDplus:]
synonym: "Amphetamine sulfate" EXACT [ChemIDplus:]
synonym: "Amphetamine sulphate" EXACT [ChemIDplus:]
synonym: "(C9H13N)2.H2SO4" RELATED FORMULA [KEGG DRUG:]
synonym: "OS(O)(=O)=O.CC(N)Cc1ccccc1.CC(N)Cc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C9H13N.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)/f/h;;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYHRZPFZZDCOPH-IPLSSONACD" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02074 "KEGG DRUG"
xref: ChemIDplus:60-13-9 "CAS Registry Number"
xref: DrugBank:DB00182 "DrugBank"
relationship: has_part CHEBI:2679
is_a: CHEBI:51337

[Term]
id: CHEBI:6755
name: mephentermine
is_a: CHEBI:35338

[Term]
id: CHEBI:1391
name: 3,4-methylenedioxymethamphetamine
alt_id: CHEBI:166613
def: "An amphetamine that has formula C11H15NO2." []
synonym: "DL-(3,4-Methylenedioxy)methamphetamine" EXACT [ChemIDplus:]
synonym: "(RS)-3,4-(methylenedioxy)methamphetamine" EXACT [ChemIDplus:]
synonym: "N,alpha-dimethyl-1,3-benzodioxole-5-ethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "1-(1,3-Benzodioxol-5-yl)-N-methyl-2-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-Methyl-3,4-methylenedioxyamphetamine" EXACT [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" EXACT [ChemIDplus:]
synonym: "C11H15NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(C)Cc1ccc2OCOc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHXWCVYOXRDMCX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:42542-10-9 "CAS Registry Number"
xref: ChemIDplus:42542-10-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07577 "KEGG COMPOUND"
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" EXACT INN [ChemIDplus:]
synonym: "N-methyl-1-phenyl-N-(phenylmethyl)propan-2-amine" EXACT [DrugBank:]
synonym: "(+)-benzphetamine" EXACT [ChEBI:]
synonym: "(S)-(+)-benzphetamine" EXACT [ChEBI:]
synonym: "benzaphetamine" EXACT [NIST Chemistry WebBook:]
synonym: "Benzphetamine" EXACT [KEGG COMPOUND:]
synonym: "benzfetamina" EXACT INN [ChemIDplus:]
synonym: "benzfetamine" EXACT INN [KEGG DRUG:]
synonym: "(alphaS)-N,alpha-dimethylphenethylamine" EXACT [ChEBI:]
synonym: "(2S)-N-benzyl-N-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-benzphetamine" EXACT [ChEBI:]
synonym: "(S)-(+)-N-benzyl-N,alpha-dimethylphenethylamine" EXACT [ChEBI:]
synonym: "d-N-methyl-N-benzyl-beta-phenylisopropylamine" EXACT [ChEBI:]
synonym: "benzylamphetamine" EXACT [DrugBank:]
synonym: "(+)-N,alpha-dimethyl-N-(phenylmethyl)-benzeneethanamine" EXACT [ChEBI:]
synonym: "(+)-N-benzyl-N,alpha-dimethylphenethylamine" EXACT [ChEBI:]
synonym: "C17H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXKTVDFXDRQTKV-HNNXBMFYBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:156-08-1 "CAS Registry Number"
xref: Patent:US2789138 "Patent"
xref: Beilstein:3203999 "Beilstein Registry Number"
xref: KEGG COMPOUND:156-08-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:156-08-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07538 "KEGG COMPOUND"
xref: KEGG DRUG:D07514 "KEGG DRUG"
xref: DrugBank:DB00865 "DrugBank"
is_a: CHEBI:32876
is_a: CHEBI:35338
relationship: has_role CHEBI:35524
relationship: has_role CHEBI:51039
relationship: has_role CHEBI:50507
relationship: has_role CHEBI:35640

[Term]
id: CHEBI:47989
name: enamine
def: "Amines RNR'R'' where R has a double bond adjacent to the amine nitrogen." []
synonym: "enamine" EXACT [ChEBI:]
synonym: "enamines" EXACT [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])N([*])[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:32952

[Term]
id: CHEBI:22331
name: alkylamine
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" EXACT [UniProt:]
synonym: "4-Nitrophenyl-3-ketovalidamine" EXACT [KEGG COMPOUND:]
synonym: "p-Nitrophenyl-3-ketovalidamine" EXACT [KEGG COMPOUND:]
synonym: "N-(4-Nitrophenyl)-3-ketovalidamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYWZXKMMEIJNKK-IGCXTIMSBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03995 "KEGG COMPOUND"
is_a: CHEBI:22331

[Term]
id: CHEBI:18000
name: aralkylamine
alt_id: CHEBI:13860
alt_id: CHEBI:13816
alt_id: CHEBI:22615
alt_id: CHEBI:2802
alt_id: CHEBI:2861
synonym: "aralkylamines" EXACT [ChEBI:]
synonym: "arylalkylamine" RELATED [UniProt:]
synonym: "Aralkylamine" EXACT [KEGG COMPOUND:]
synonym: "Arylalkylamine" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01890 "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:11191
alt_id: CHEBI:178400
alt_id: CHEBI:571
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" EXACT [ChemIDplus:]
synonym: "4-(2-amino-1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(aminomethyl)-4-hydroxybenzenemethanol" EXACT [ChemIDplus:]
synonym: "1-(p-hydroxyphenyl)-2-aminoethanol" EXACT [ChemIDplus:]
synonym: "Octopamin" EXACT [ChEBI:]
synonym: "alpha-(aminomethyl)-p-hydroxybenzyl alcohol" EXACT [ChemIDplus:]
synonym: "beta-hydroxytyramine" EXACT [ChEBI:]
synonym: "norsynephrine" EXACT [ChemIDplus:]
synonym: "1-(4-hydroxyphenyl)-2-aminoethanol" EXACT [UniProt:]
synonym: "p-Hydroxyphenylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "Octopamine" EXACT [KEGG COMPOUND:]
synonym: "1-(4-Hydroxyphenyl)-2-aminoethanol" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHGUCRYDKWKLMG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1211019 "Beilstein Registry Number"
xref: KEGG COMPOUND:104-14-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04227 "KEGG COMPOUND"
xref: ChemIDplus:104-14-3 "CAS Registry Number"
is_a: CHEBI:25990
relationship: has_role CHEBI:25512

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" EXACT [MSDchem:]
synonym: "C8H11NO2" RELATED FORMULA [ChEBI:]
synonym: "NC[C@H](O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHGUCRYDKWKLMG-QMMMGPOBBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4741840 "Beilstein Registry Number"
xref: Beilstein:3198352 "Beilstein Registry Number"
xref: MSDchem:OTR "MSDchem"
is_a: CHEBI:17134
relationship: is_enantiomer_of CHEBI:44808

[Term]
id: CHEBI:44808
name: (S)-octopamine
alt_id: CHEBI:38480
alt_id: CHEBI:44806
def: "An octopamine that has formula C8H11NO2." []
synonym: "4-[(1S)-2-amino-1-hydroxyethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2S-AMINO-1-HYDROXYETHYL)PHENOL" EXACT [MSDchem:]
synonym: "C8H11NO2" RELATED FORMULA [ChEBI:]
synonym: "NC[C@@H](O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHGUCRYDKWKLMG-MRVPVSSYBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2831147 "Beilstein Registry Number"
xref: MSDchem:OTS "MSDchem"
is_a: CHEBI:17134
relationship: is_enantiomer_of CHEBI:44715

[Term]
id: CHEBI:17818
name: N-feruloyltyramine
alt_id: CHEBI:7272
alt_id: CHEBI:21701
alt_id: CHEBI:445023
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" EXACT [ChemIDplus:]
synonym: "N-Feruloyltyramine" EXACT [KEGG COMPOUND:]
synonym: "C18H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\C(=O)NCCc2ccc(O)cc2)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPNNKDMSXVRADT-SDMWICOJDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65646-26-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02717 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "4-[2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl-4-tyramine" EXACT [ChEBI:]
synonym: "p-(2-Methylaminoethyl)phenol" EXACT [ChemIDplus:]
synonym: "N-Methyltyramine" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXVZFRBSCNEKPQ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:370-98-9 "CAS Registry Number"
xref: KEGG COMPOUND:370-98-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02442 "KEGG COMPOUND"
is_a: CHEBI:27175

[Term]
id: CHEBI:15760
name: tyramine
alt_id: CHEBI:15276
alt_id: CHEBI:27174
alt_id: CHEBI:109060
alt_id: CHEBI:9799
def: "A tyramine that has formula C8H11NO." []
synonym: "Tyramin" EXACT [ChemIDplus:]
synonym: "4-(2-aminoethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(p-Hydroxyphenyl)ethylamine" EXACT [KEGG COMPOUND:]
synonym: "Tyramine" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZGWFCGJZKJUFP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-67-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:51-67-2 "CAS Registry Number"
xref: ChemIDplus:1099914 "Beilstein Registry Number"
xref: Gmelin:82946 "Gmelin Registry Number"
xref: KEGG COMPOUND:51-67-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00483 "KEGG COMPOUND"
relationship: has_role CHEBI:25375
is_a: CHEBI:27175
relationship: has_role CHEBI:25512

[Term]
id: CHEBI:16765
name: tryptamine
alt_id: CHEBI:9767
alt_id: CHEBI:27161
alt_id: CHEBI:15274
alt_id: CHEBI:100442
alt_id: CHEBI:46157
def: "An aminoalkylindole that has formula C10H12N2." []
synonym: "2-(1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indole-3-ethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(3-indolyl)ethylamine" EXACT [ChemIDplus:]
synonym: "3-(2-Aminoethyl)indole" EXACT [KEGG COMPOUND:]
synonym: "Tryptamine" EXACT [KEGG COMPOUND:]
synonym: "tryptamine" EXACT [UniProt:]
synonym: "2-(1H-INDOL-3-YL)ETHANAMINE" EXACT [MSDchem:]
synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=APJYDQYYACXCRM-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:125513 "Beilstein Registry Number"
xref: Gmelin:603448 "Gmelin Registry Number"
xref: ChemIDplus:61-54-1 "CAS Registry Number"
xref: KEGG COMPOUND:61-54-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00398 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:61-54-1 "CAS Registry Number"
xref: MSDchem:TSS "MSDchem"
is_a: CHEBI:18000
is_a: CHEBI:38631
is_a: CHEBI:38958

is_a: CHEBI:27162

[Term]
id: CHEBI:28136
name: N-methyltryptamine
alt_id: CHEBI:7326
alt_id: CHEBI:21774
alt_id: CHEBI:367852
def: "A tryptamine alkaloid that has formula C11H14N2." []
synonym: "2-(1H-indol-3-yl)-N-methylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(omega)-methyltryptamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-monomethyltryptamine" EXACT [ChemIDplus:]
synonym: "3-(2-methylaminoethyl)indole" EXACT [ChemIDplus:]
synonym: "N-methyl-1H-indole-3-ethanamine" EXACT [ChemIDplus:]
synonym: "N-Methyltryptamine" EXACT [KEGG COMPOUND:]
synonym: "C11H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCIKQJBVUNUXLW-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:134134 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:61-49-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06213 "KEGG COMPOUND"
xref: ChemIDplus:61-49-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16765
is_a: CHEBI:48274
is_a: CHEBI:27162

[Term]
id: CHEBI:28969
name: N,N-dimethyltryptamine
alt_id: CHEBI:109988
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" EXACT [ChemIDplus:]
synonym: "2-(1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMT" EXACT [NIST Chemistry WebBook:]
synonym: "3-[2-(dimethylamino)ethyl]indole" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-1H-indole-3-ethylamine" EXACT [ChemIDplus:]
synonym: "2-(3-indolyl)ethyldimethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyltryptamine" EXACT [KEGG COMPOUND:]
synonym: "C12H16N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMULVCHRPCFFGV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61-50-7 "CAS Registry Number"
xref: Beilstein:138259 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:61-50-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08302 "KEGG COMPOUND"
xref: KEGG COMPOUND:61-50-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16765
is_a: CHEBI:48274
is_a: CHEBI:27162

[Term]
id: CHEBI:48273
name: rizatriptan
alt_id: CHEBI:179047
def: "A tryptamine that has formula C15H19N5." []
synonym: "rizatriptan" RELATED INN [ChemIDplus:]
synonym: "rizatriptanum" EXACT 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" EXACT [IUPHAR:]
synonym: "N,N-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole-3-ethanamine" EXACT [ChemIDplus:]
synonym: "MK 462 free base" EXACT [ChemIDplus:]
synonym: "rizatriptan" RELATED INN [ChEBI:]
synonym: "risatriptan" EXACT [ChemIDplus:]
synonym: "rizatriptan" RELATED INN [ChEBI:]
synonym: "C15H19N5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULFRLSNUDGIQQP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:7078976 "Beilstein Registry Number"
xref: ChemIDplus:144034-80-0 "CAS Registry Number"
xref: DrugBank:DB00953 "DrugBank"
relationship: has_functional_parent CHEBI:28969
is_a: CHEBI:27162
relationship: has_role CHEBI:35941

[Term]
id: CHEBI:10650
name: sumatriptan
alt_id: CHEBI:127111
def: "A tryptamine that has formula C14H21N3O2S." []
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" EXACT [DrugBank:]
synonym: "sumatriptanum" EXACT INN [ChEBI:]
synonym: "3-(2-(dimethylamino)ethyl)-N-methyl-1H-indole-5-methanesulfonamide" EXACT [ChemIDplus:]
synonym: "3-[2-(dimethylamino)ethyl]-N-methylindole-5-methanesulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "1-[3-(2-dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide" EXACT [IUPHAR:]
synonym: "(3-[2-(dimethylamino)ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "Imitrex" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "sumatriptan" RELATED INN [ChEBI:]
synonym: "Sumatran" EXACT [DrugBank:]
synonym: "Imigran" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "C14H21N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQKPFRSPSRPDEB-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:103628-46-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:103628-46-2 "CAS Registry Number"
xref: KEGG DRUG:D00451 "KEGG DRUG"
xref: DrugBank:DB00669 "DrugBank"
xref: ChemIDplus:103628-46-2 "CAS Registry Number"
xref: Beilstein:5346011 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07319 "KEGG COMPOUND"
relationship: has_role CHEBI:35941
is_a: CHEBI:35358
is_a: CHEBI:27162
relationship: has_functional_parent CHEBI:28969

[Term]
id: CHEBI:10124
name: zolmitriptan
alt_id: CHEBI:296215
def: "A tryptamine that has formula C16H21N3O2." []
synonym: "(4S)-4-({3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "zolmitriptanum" EXACT INN [ChEBI:]
synonym: "4-[[3-(2-dimethylaminoethyl)-1H-indol-5-yl]methyl]oxazolidin-2-one" EXACT [IUPHAR:]
synonym: "zolmitriptan" RELATED INN [ChEBI:]
synonym: "311C90" EXACT [KEGG COMPOUND:]
synonym: "zolmitriptan" RELATED INN [KEGG DRUG:]
synonym: "Zomig" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "C16H21N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULSDMUVEXKOYBU-XCXMHTFKDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:139264-17-8 "CAS Registry Number"
xref: KEGG COMPOUND:139264-17-8 "CAS Registry Number"
xref: DrugBank:DB00315 "DrugBank"
xref: Beilstein:7415010 "Beilstein Registry Number"
xref: KEGG DRUG:D00415 "KEGG DRUG"
xref: KEGG COMPOUND:C07218 "KEGG COMPOUND"
relationship: has_role CHEBI:35941
is_a: CHEBI:27162
relationship: has_functional_parent CHEBI:28969

[Term]
id: CHEBI:8613
name: psilocin
alt_id: CHEBI:202382
def: "A hallucinogenic alkaloid isolated in trace amounts from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms")." []
synonym: "N,N-dimethyl-4-hydroxytryptamine" EXACT [NIST Chemistry WebBook:]
synonym: "Psilocin" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxy-N,N-dimethyltryptamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPCIYGNTAMCTRO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:160503 "Beilstein Registry Number"
xref: ChemIDplus:520-53-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08312 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:520-53-6 "CAS Registry Number"
xref: KEGG COMPOUND:520-53-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28969
relationship: has_role CHEBI:35499
is_a: CHEBI:48274

[Term]
id: CHEBI:8614
name: psilocybin
alt_id: CHEBI:431146
def: "The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms")." []
synonym: "psilocin phosphate ester" EXACT [ChemIDplus:]
synonym: "4-phosphoryloxy-N,N-dimethyltryptamine" EXACT [NIST Chemistry WebBook:]
synonym: "psilocybine" EXACT INN [ChemIDplus:]
synonym: "Psilocybine" EXACT [KEGG COMPOUND:]
synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-4-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indocybin" EXACT [ChemIDplus:]
synonym: "psilocybinum" EXACT INN [ChemIDplus:]
synonym: "Psilocybin" EXACT [KEGG COMPOUND:]
synonym: "O-phosphoryl-4-hydroxy-N,N-dimethyltryptamine" EXACT [NIST Chemistry WebBook:]
synonym: "C12H17N2O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2cccc(OP(O)(O)=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVDSEJDULKLHCG-LUXCBXFACR" EXACT InChIKey [ChEBI:]
xref: Beilstein:273158 "Beilstein Registry Number"
xref: ChemIDplus:520-52-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:520-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:520-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07576 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:8613
is_a: CHEBI:48274
relationship: has_role CHEBI:35499

[Term]
id: CHEBI:3210
name: bufotenin
alt_id: CHEBI:109989
def: "A tryptamine alkaloid that has formula C12H16N2O." []
synonym: "DM5-HT" EXACT [NIST Chemistry WebBook:]
synonym: "3-[2-(dimethylamino)ethyl]-5-indolol" EXACT [NIST Chemistry WebBook:]
synonym: "3-[2-(dimethylamino)ethyl]-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-[beta-(dimethylamino)ethyl]-5-hydroxyindole" EXACT [NIST Chemistry WebBook:]
synonym: "Bufotenin" EXACT [KEGG COMPOUND:]
synonym: "3-[2-(dimethylamino)ethyl]indol-5-ol" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-dimethylserotonin" EXACT [ChemIDplus:]
synonym: "5-hydroxy-N,N-dimethyltryptamine" EXACT [ChemIDplus:]
synonym: "Bufotenine" EXACT [KEGG COMPOUND:]
synonym: "C12H16N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1c[nH]c2ccc(O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTTONGPRPXSUTJ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:160628 "Beilstein Registry Number"
xref: KEGG COMPOUND:487-93-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:487-93-4 "CAS Registry Number"
xref: ChemIDplus:487-93-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08299 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28969
is_a: CHEBI:48274
relationship: has_role CHEBI:35499

[Term]
id: CHEBI:2086
name: 5-methoxy-N,N-dimethyltryptamine
alt_id: CHEBI:102232
def: "A tryptamine alkaloid that has formula C13H18N2O." []
synonym: "5-MeO-DMT" EXACT [NIST Chemistry WebBook:]
synonym: "3-(2-dimethylaminoethyl)-5-methoxyindole" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-5-methoxytryptamine" EXACT [NIST Chemistry WebBook:]
synonym: "MeODMT" EXACT [ChemIDplus:]
synonym: "methoxybufotenin" EXACT [NIST Chemistry WebBook:]
synonym: "5-methoxy-N,N-dimethyl-1H-indole-3-ethanamine" EXACT [ChemIDplus:]
synonym: "2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-methylbufotenine" EXACT [ChemIDplus:]
synonym: "5-Methoxy-N,N-dimethyltryptamine" EXACT [KEGG COMPOUND:]
synonym: "Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-" EXACT [KEGG COMPOUND:]
synonym: "C13H18N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]cc(CCN(C)C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08309 "KEGG COMPOUND"
xref: ChemIDplus:1019-45-0 "CAS Registry Number"
xref: Beilstein:164771 "Beilstein Registry Number"
xref: KEGG COMPOUND:1019-45-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:1019-45-0 "CAS Registry Number"
is_a: CHEBI:48274
relationship: has_functional_parent CHEBI:3210
relationship: has_role CHEBI:35499

[Term]
id: CHEBI:28790
name: serotonin
alt_id: CHEBI:102214
alt_id: CHEBI:1420
alt_id: CHEBI:26652
alt_id: CHEBI:49894
def: "A primary amine that has formula C10H12N2O." []
synonym: "thrombocytin" EXACT [ChemIDplus:]
synonym: "serotonine" EXACT [ChEBI:]
synonym: "5-HT" EXACT [IUPHAR:]
synonym: "thrombotonin" EXACT [ChemIDplus:]
synonym: "3-(2-aminoethyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxytryptamine" EXACT [KEGG COMPOUND:]
synonym: "Enteramine" EXACT [KEGG COMPOUND:]
synonym: "Serotonin" EXACT [KEGG COMPOUND:]
synonym: "3-(2-Aminoethyl)-1H-indol-5-ol" EXACT [KEGG COMPOUND:]
synonym: "SEROTONIN" EXACT [MSDchem:]
synonym: "C10H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1c[nH]c2ccc(O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZAYGJVTTNCVMB-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50-67-9 "CAS Registry Number"
xref: Beilstein:143524 "Beilstein Registry Number"
xref: Gmelin:1861995 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00780 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-67-9 "CAS Registry Number"
xref: MSDchem:SRO "MSDchem"
relationship: has_functional_parent CHEBI:16765
is_a: CHEBI:32877
relationship: has_role CHEBI:25512
is_a: CHEBI:27162

[Term]
id: CHEBI:31085
name: 2-methylserotonin
alt_id: CHEBI:102010
def: "A tryptamine that has formula C11H14N2O." []
synonym: "2-Me 5-HT" EXACT [KEGG COMPOUND:]
synonym: "2-methylserotonin" EXACT [ChemIDplus:]
synonym: "2-Methyl-5-hydroxytryptamine" EXACT [KEGG COMPOUND:]
synonym: "3-(2-aminoethyl)-2-methyl-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-5-HT" EXACT [IUPHAR:]
synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1[nH]c2ccc(O)cc2c1CCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYWNEDARFVJQSG-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:7670 "Beilstein Registry Number"
xref: ChemIDplus:78263-90-8 "CAS Registry Number"
xref: KEGG COMPOUND:C13665 "KEGG COMPOUND"
is_a: CHEBI:27162
relationship: has_functional_parent CHEBI:28790
relationship: has_role CHEBI:35941

[Term]
id: CHEBI:48294
name: N-methylserotonin
alt_id: CHEBI:32707
alt_id: CHEBI:7325
alt_id: CHEBI:120818
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASUSBMNYRHGZIG-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:145589 "Beilstein Registry Number"
xref: ChemIDplus:1134-01-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06212 "KEGG COMPOUND"
is_a: CHEBI:27162
relationship: has_functional_parent CHEBI:28790

[Term]
id: CHEBI:2089
name: O-methylserotonin
alt_id: CHEBI:102207
def: "A tryptamine that has formula C11H14N2O." []
synonym: "2-(5-methoxy-1H-indol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "mexamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(5-methoxyindol-3-yl)ethylamine" EXACT [ChemIDplus:]
synonym: "3-(2-aminoethyl)-5-methoxyindole" EXACT [ChemIDplus:]
synonym: "5-methoxy-1H-indole-3-ethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "5-MT" RELATED [IUPHAR:]
synonym: "5-MeOT" EXACT [IUPHAR:]
synonym: "5MOT" EXACT [ChemIDplus:]
synonym: "5-Methoxytryptamine" EXACT [KEGG COMPOUND:]
synonym: "C11H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]cc(CCN)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTEJPPKMYBDEMY-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05659 "KEGG COMPOUND"
xref: KEGG COMPOUND:608-07-1 "CAS Registry Number"
xref: Beilstein:145587 "Beilstein Registry Number"
xref: Gmelin:1220927 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:608-07-1 "CAS Registry Number"
xref: ChemIDplus:608-07-1 "CAS Registry Number"
is_a: CHEBI:27162
relationship: has_role CHEBI:35941
relationship: has_functional_parent CHEBI:28790

[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" EXACT [DrugBank:]
synonym: "N-isopropyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine" EXACT [IUPAC:]
synonym: "N-(1-methylethyl)-N-{2-[5-(methyloxy)-1H-indol-3-yl]ethyl}propan-2-amine" EXACT [IUPAC:]
synonym: "5-MeO-DIPT" EXACT [DrugBank:]
synonym: "C17H26N2O" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNBPMBJFRRVTSJ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01441 "DrugBank"
xref: ChemIDplus:4021-34-5 "CAS Registry Number"
xref: Beilstein:482371 "Beilstein Registry Number"
is_a: CHEBI:27162
relationship: has_role CHEBI:35499
relationship: has_functional_parent CHEBI:48286
relationship: has_functional_parent CHEBI:2089

[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" EXACT [ChemIDplus:]
synonym: "5-Methoxy-N-methyltryptamine" EXACT [ChemIDplus:]
synonym: "5-methoxy-3-(2-methylamino)ethylindole" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFDDCRIHMZGWBP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:160626 "Beilstein Registry Number"
xref: ChemIDplus:2009-03-2 "CAS Registry Number"
is_a: CHEBI:27162
relationship: has_functional_parent CHEBI:28790

[Term]
id: CHEBI:18295
name: histamine
alt_id: CHEBI:24596
alt_id: CHEBI:108910
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 [MSDchem:]
synonym: "1H-Imidazole-4-ethanamine" EXACT [KEGG COMPOUND:]
synonym: "2-(4-Imidazolyl)ethylamine" EXACT [KEGG COMPOUND:]
synonym: "Histamine" EXACT [KEGG COMPOUND:]
synonym: "histamine" EXACT [UniProt:]
synonym: "C5H9N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTYJJOPFIAHURM-QDQILVOLCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2012 "Beilstein Registry Number"
xref: Gmelin:2968 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:51-45-6 "CAS Registry Number"
xref: ChemIDplus:51-45-6 "CAS Registry Number"
xref: MSDchem:HSM "MSDchem"
xref: KEGG COMPOUND:C00388 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-45-6 "CAS Registry Number"
is_a: CHEBI:18000
relationship: is_conjugate_base_of CHEBI:58432
is_a: CHEBI:24780
relationship: has_role CHEBI:25512

[Term]
id: CHEBI:29009
name: N(tele)-methylhistamine
alt_id: CHEBI:110455
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" EXACT [ChemIDplus:]
synonym: "tele-methylhistamine" EXACT [ChemIDplus:]
synonym: "2-(1-methyl-1H-imidazol-4-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(1)-methylhistamine" EXACT [ChemIDplus:]
synonym: "4-(1-aminoethyl)-1-methyl-1H-imidazole" EXACT [ChemIDplus:]
synonym: "Methylhistamine" EXACT [KEGG COMPOUND:]
synonym: "N-Methylhistamine" EXACT [KEGG COMPOUND:]
synonym: "1-Methyl-4-(2-aminoethyl)imidazole" EXACT [KEGG COMPOUND:]
synonym: "N(tau)-methylhistamine" EXACT [UniProt:]
synonym: "C6H11N3" RELATED FORMULA [ChEBI:]
synonym: "C6H11N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc(CCN)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHQDWPCFSJMNCT-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:110757 "Beilstein Registry Number"
xref: ChemIDplus:501-75-7 "CAS Registry Number"
xref: Gmelin:2906 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05127 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18295
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
relationship: has_functional_parent CHEBI:18295
is_a: CHEBI:24436

[Term]
id: CHEBI:28483
name: N-acetylhistamine
alt_id: CHEBI:40586
alt_id: CHEBI:20295
alt_id: CHEBI:1775
synonym: "N-[2-(1H-imidazol-4-yl)ethyl]acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-acetamidoethyl)imidazole" EXACT [ChEBI:]
synonym: "4-(2-acetylaminoethyl)imidazole" EXACT [ChEBI:]
synonym: "N-[2-(1H-IMIDAZOL-4-YL)ETHYL]ACETAMIDE" EXACT [MSDchem:]
synonym: "4-(beta-Acetylaminoethyl)imidazole" EXACT [KEGG COMPOUND:]
synonym: "C7H11N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJWPISBUKWZALE-DEPUQRHOCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6330 "Beilstein Registry Number"
xref: ChemIDplus:673-49-4 "CAS Registry Number"
xref: MSDchem:AHN "MSDchem"
xref: KEGG COMPOUND:C05135 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18295

[Term]
id: CHEBI:51193
name: histamine phosphate
synonym: "OP(O)(O)=O.OP(O)(O)=O.NCCc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7H;2*1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHIBQGJKHVBLJJ-SSOJCCNLCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37853
relationship: has_part CHEBI:18295
relationship: has_role CHEBI:35678

[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:]
xref: KEGG COMPOUND:C02012 "KEGG COMPOUND"
is_a: CHEBI:33566
relationship: has_role CHEBI:25375
is_a: CHEBI:18000

[Term]
id: CHEBI:33568
name: adrenaline
alt_id: CHEBI:127397
def: "A catecholamine that has formula C9H13NO3." []
synonym: "(+-)-epinephrine" EXACT [ChemIDplus:]
synonym: "dl-adrenaline" EXACT [ChemIDplus:]
synonym: "4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "epinephrine racemic" EXACT [ChemIDplus:]
synonym: "racepinefrina" EXACT INN [ChemIDplus:]
synonym: "racepinefrine" EXACT INN [ChemIDplus:]
synonym: "racepinefrinum" EXACT INN [ChemIDplus:]
synonym: "(+-)-adrenaline" EXACT [IUPHAR:]
synonym: "2-(methylamino)-1-(3,4-dihydroxyphenyl)ethanol" EXACT [ChemIDplus:]
synonym: "C9H13NO3" RELATED FORMULA [ChEBI:]
synonym: "CNCC(O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCTWMZQNUQWSLP-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00668 "DrugBank"
xref: ChemIDplus:2212160 "Beilstein Registry Number"
xref: ChemIDplus:329-65-7 "CAS Registry Number"
xref: Gmelin:51559 "Gmelin Registry Number"
is_a: CHEBI:33567

[Term]
id: CHEBI:40751
name: (S)-adrenaline
alt_id: CHEBI:30615
alt_id: CHEBI:40743
alt_id: CHEBI:162653
def: "An adrenaline that has formula C9H13NO3." []
synonym: "(+)-adrenaline" EXACT [IUPHAR:]
synonym: "(S)-4-(1-hydroxy-2-(methylamino)ethyl)pyrocatechol" EXACT [ChemIDplus:]
synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-adrenaline" EXACT [ChemIDplus:]
synonym: "(+)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" EXACT [ChemIDplus:]
synonym: "(S)-(+)-adrenaline" EXACT [ChEBI:]
synonym: "d-epinephrine" EXACT [ChemIDplus:]
synonym: "C9H13NO3" RELATED FORMULA [ChEBI:]
synonym: "CNC[C@@H](O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCTWMZQNUQWSLP-SECBINFHBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2938799 "Beilstein Registry Number"
xref: ChemIDplus:150-05-0 "CAS Registry Number"
xref: MSDchem:ALE "MSDchem"
is_a: CHEBI:33568
relationship: is_enantiomer_of CHEBI:28918

[Term]
id: CHEBI:28918
name: (R)-adrenaline
alt_id: CHEBI:23928
alt_id: CHEBI:128976
alt_id: CHEBI:1942
def: "An adrenaline that has formula C9H13NO3." []
synonym: "epinephrine" EXACT INN [ChemIDplus:]
synonym: "(-)-adrenaline" EXACT [IUPHAR:]
synonym: "(-)-(R)-epinephrine" EXACT [ChemIDplus:]
synonym: "epinefrina" EXACT INN [ChemIDplus:]
synonym: "Epipen" EXACT BRAND_NAME [DrugBank:]
synonym: "4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "epinephrine" EXACT INN [ChEBI:]
synonym: "Epinephrin" EXACT [ChEBI:]
synonym: "Adrenalin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "(R)-(-)-adrenaline" EXACT [ChEBI:]
synonym: "adrenaline" RELATED [NIST Chemistry WebBook:]
synonym: "Epipen JR" EXACT BRAND_NAME [DrugBank:]
synonym: "Primatene" EXACT BRAND_NAME [DrugBank:]
synonym: "(-)-3,4-dihydroxy-alpha-((methylamino)methyl)benzyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "levoepinephrine" EXACT [IUPHAR:]
synonym: "adrenaline" RELATED [ChEBI:]
synonym: "epinephrinum" EXACT INN [ChemIDplus:]
synonym: "Epipen" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Adrenalin" EXACT [NIST Chemistry WebBook:]
synonym: "4-[(1R)-1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol" EXACT [KEGG COMPOUND:]
synonym: "(R)-(-)-Adnephrine" EXACT [KEGG COMPOUND:]
synonym: "(R)-(-)-Epinephrine" EXACT [KEGG COMPOUND:]
synonym: "(R)-(-)-Epirenamine" EXACT [KEGG COMPOUND:]
synonym: "L-Adrenaline" EXACT [KEGG COMPOUND:]
synonym: "(R)-(-)-Adrenaline" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC[C@H](O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCTWMZQNUQWSLP-VIFPVBQEBW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00668 "DrugBank"
xref: Beilstein:2368277 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:51-43-4 "CAS Registry Number"
xref: ChemIDplus:51-43-4 "CAS Registry Number"
xref: KEGG DRUG:D00095 "KEGG DRUG"
xref: KEGG COMPOUND:51-43-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00788 "KEGG COMPOUND"
is_a: CHEBI:33568
relationship: is_enantiomer_of CHEBI:40751
relationship: has_role CHEBI:24621
relationship: has_role CHEBI:37886
relationship: has_role CHEBI:35620

[Term]
id: CHEBI:33569
name: noradrenaline
alt_id: CHEBI:101989
def: "A catecholamine that has formula C8H11NO3." []
synonym: "noradrenalina" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFLSHLFXELFNJZ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:138-65-8 "CAS Registry Number"
xref: ChemIDplus:138-65-8 "CAS Registry Number"
xref: Gmelin:863925 "Gmelin Registry Number"
xref: Beilstein:2210994 "Beilstein Registry Number"
is_a: CHEBI:33567

[Term]
id: CHEBI:18357
name: (R)-noradrenaline
alt_id: CHEBI:14668
alt_id: CHEBI:25592
alt_id: CHEBI:1
alt_id: CHEBI:43725
alt_id: CHEBI:472912
def: "A noradrenaline that has formula C8H11NO3." []
synonym: "norepinephrinum" EXACT INN [ChEBI:]
synonym: "4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-norepinephrine" EXACT [ChemIDplus:]
synonym: "(R)-4-(2-amino-1-hydroxyethyl)-1,2-benzenediol" EXACT [ChemIDplus:]
synonym: "norepinefrina" EXACT INN [ChEBI:]
synonym: "(-)-norepinephrine" EXACT [ChemIDplus:]
synonym: "(-)-noradrenaline" EXACT [IUPHAR:]
synonym: "(R)-(-)-norepinephrine" EXACT [ChemIDplus:]
synonym: "norepinephrine" RELATED INN [WHO MedNet:]
synonym: "norepinephrine" RELATED INN [ChemIDplus:]
synonym: "(-)-arterenol" EXACT [ChemIDplus:]
synonym: "(R)-noradrenaline" EXACT [UniProt:]
synonym: "Arterenol" EXACT [KEGG COMPOUND:]
synonym: "Noradrenaline" EXACT [KEGG COMPOUND:]
synonym: "L-Noradrenaline" EXACT [KEGG COMPOUND:]
synonym: "Norepinephrine" EXACT [KEGG COMPOUND:]
synonym: "4-[(1R)-2-Amino-1-hydroxyethyl]-1,2-benzenediol" EXACT [KEGG COMPOUND:]
synonym: "L-NOREPINEPHRINE" EXACT [MSDchem:]
synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[C@H](O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFLSHLFXELFNJZ-QMMMGPOBBL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00368 "DrugBank"
xref: ChemIDplus:4231961 "Beilstein Registry Number"
xref: Beilstein:2804840 "Beilstein Registry Number"
xref: ChemIDplus:51-41-2 "CAS Registry Number"
xref: KEGG DRUG:D00076 "KEGG DRUG"
xref: KEGG COMPOUND:51-41-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00547 "KEGG COMPOUND"
xref: MSDchem:LNR "MSDchem"
is_a: CHEBI:33569
relationship: is_enantiomer_of CHEBI:33571
relationship: has_role CHEBI:50514
relationship: has_role CHEBI:25512

[Term]
id: CHEBI:33571
name: (S)-noradrenaline
alt_id: CHEBI:120774
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFLSHLFXELFNJZ-MRVPVSSYBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2937999 "Beilstein Registry Number"
is_a: CHEBI:33569
relationship: is_enantiomer_of CHEBI:18357

[Term]
id: CHEBI:37950
name: hexoprenaline
is_a: CHEBI:33567

[Term]
id: CHEBI:6046
name: isoproterenol
alt_id: CHEBI:101994
def: "A catecholamine that has formula C11H17NO3." []
synonym: "Isoprenaline" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-Dihydroxy-alpha-((isopropylamino)methyl)benzyl alcohol" EXACT [ChemIDplus:]
synonym: "Isoprenaline" EXACT [ChemIDplus:]
synonym: "N-Isopropylnoradrenaline" EXACT [ChemIDplus:]
synonym: "Isoproterenol" EXACT [KEGG COMPOUND:]
synonym: "isoprenaline" EXACT INN [WHO MedNet:]
synonym: "isoprenalinum" EXACT INN [WHO MedNet:]
synonym: "isoprenaline" EXACT INN [WHO MedNet:]
synonym: "isoprenalina" EXACT INN [WHO MedNet:]
synonym: "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-Isoprenaline" EXACT [ChemIDplus:]
synonym: "N-Isopropylnorepinephrine" EXACT [ChemIDplus:]
synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWZZKOKVBUJMES-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Patent:US2308232 "Patent"
xref: KEGG COMPOUND:7683-59-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:7683-59-2 "CAS Registry Number"
xref: DrugBank:DB01064 "DrugBank"
xref: ChemIDplus:7683-59-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07056 "KEGG COMPOUND"
xref: Beilstein:2213857 "Beilstein Registry Number"
xref: Patent:DE723278 "Patent"
is_a: CHEBI:25990
relationship: has_role CHEBI:35522
relationship: has_role CHEBI:35524
is_a: CHEBI:33567

[Term]
id: CHEBI:50580
name: arbutamine
synonym: "arbutamine" RELATED INN [ChemIDplus:]
synonym: "arbutamina" EXACT INN [ChemIDplus:]
synonym: "arbutaminum" EXACT INN [ChemIDplus:]
synonym: "4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "O[C@@H](CNCCCCc1ccc(O)cc1)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIRWWTKISYTTBL-SFHVURJKBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:128470-16-6 "CAS Registry Number"
xref: Patent:US5395970 "Patent"
xref: Patent:EP329464 "Patent"
xref: KEGG DRUG:D02976 "KEGG DRUG"
xref: Beilstein:7937544 "Beilstein Registry Number"
xref: DrugBank:DB01102 "DrugBank"
relationship: has_role CHEBI:35522
is_a: CHEBI:33570
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" EXACT [ChemIDplus:]
synonym: "4-[(1R)-1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isopropyl norepinephrine" EXACT [ChemIDplus:]
synonym: "L-Isoprenaline" EXACT [KEGG COMPOUND:]
synonym: "(-)-Isoprenaline" EXACT [ChemIDplus:]
synonym: "(-)-N-Isopropylnoradrenaline" EXACT [ChemIDplus:]
synonym: "(R)-Isoprenaline" EXACT [ChemIDplus:]
synonym: "l-Isoprenaline" EXACT [ChemIDplus:]
synonym: "Levisoprenalina" EXACT INN [ChemIDplus:]
synonym: "Levisoprenalinum" EXACT INN [ChemIDplus:]
synonym: "l-Isoproterenol" EXACT [ChemIDplus:]
synonym: "Levisoprenaline" EXACT [KEGG COMPOUND:]
synonym: "(R)-Isoproterenol" EXACT [ChemIDplus:]
synonym: "L-(-)-Isoproterenol" EXACT [ChemIDplus:]
synonym: "l-Isopropylnoradrenaline" EXACT [ChemIDplus:]
synonym: "C11H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NC[C@H](O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWZZKOKVBUJMES-NSHDSACABF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11703 "KEGG COMPOUND"
xref: KEGG COMPOUND:51-31-0 "CAS Registry Number"
xref: Beilstein:3203136 "Beilstein Registry Number"
xref: ChemIDplus:51-31-0 "CAS Registry Number"
is_a: CHEBI:33567
relationship: has_role CHEBI:35524
relationship: has_role CHEBI:35522
is_a: CHEBI:25990

[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
alt_id: CHEBI:104584
def: "A catecholamine that has formula C8H11NO2." []
synonym: "Deoxyepinephrine" EXACT [DrugBank:]
synonym: "3-Hydroxytyramine" EXACT [ChemIDplus:]
synonym: "4-(2-aminoethyl)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxytyramin" EXACT [DrugBank:]
synonym: "dopamine" RELATED INN [ChEBI:]
synonym: "4-(2-aminoethyl)catechol" EXACT [ChemIDplus:]
synonym: "dopaminum" EXACT INN [ChemIDplus:]
synonym: "4-(2-aminoethyl)pyrocatechol" EXACT [ChemIDplus:]
synonym: "dopamina" EXACT INN [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)ethylamine" EXACT [ChEBI:]
synonym: "4-(2-aminoethyl)-1,2-benzenediol" EXACT [ChEBI:]
synonym: "4-(2-Aminoethyl)-1,2-benzenediol" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-Dihydroxyphenyl)ethylamine" EXACT [KEGG COMPOUND:]
synonym: "4-(2-Aminoethyl)benzene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxyphenethylamine" EXACT [KEGG COMPOUND:]
synonym: "Dopamine" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYFYYTLLBUKUHU-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-61-6 "CAS Registry Number"
xref: DrugBank:DB00988 "DrugBank"
xref: KEGG COMPOUND:C03758 "KEGG COMPOUND"
relationship: has_role CHEBI:38147
relationship: has_role CHEBI:35522
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)" EXACT [ChemIDplus:]
synonym: "Dopamine 3-O-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccc(O)c(OS(O)(=O)=O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZKRYJGNYPYXJZ-WXRBYKJCCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2738155 "Beilstein Registry Number"
xref: ChemIDplus:51317-41-0 "CAS Registry Number"
xref: KEGG COMPOUND:C13690 "KEGG COMPOUND"
xref: KEGG COMPOUND:51317-41-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18243
is_a: CHEBI:37919

[Term]
id: CHEBI:34729
name: dopamine 4-O-sulfate
relationship: has_functional_parent CHEBI:18243
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" EXACT [ChEBI:]
synonym: "C8H11NO2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CN)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRPWWVNUCXQDQV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1196-92-5 "CAS Registry Number"
xref: Beilstein:1618874 "Beilstein Registry Number"
is_a: CHEBI:18000
relationship: has_functional_parent CHEBI:18353

[Term]
id: CHEBI:22644
name: arylalkylamine
is_a: CHEBI:22331

[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:5152
alt_id: CHEBI:24093
is_a: CHEBI:24990

[Term]
id: CHEBI:24705
name: hydroxykynurenamines
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:2075
alt_id: CHEBI:20589
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:24704
name: hydroxykynurenamine
is_a: CHEBI:24705

[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:290174
alt_id: CHEBI:24914
alt_id: CHEBI:6045
def: "An alkylamine that has formula C3H9N." []
synonym: "propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopropylamine" EXACT [UniProt:]
synonym: "2-propanamine" EXACT [ChEBI:]
synonym: "2-aminopropane" EXACT [ChEBI:]
synonym: "Isopropylamine" EXACT [KEGG COMPOUND:]
synonym: "Monoisopropylamine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminopropane" EXACT [KEGG COMPOUND:]
synonym: "2-Propanamine" EXACT [KEGG COMPOUND:]
synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJWLVOIRVHMVIS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0656 "UM-BBD compID"
xref: KEGG COMPOUND:C06748 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-31-0 "CAS Registry Number"
is_a: CHEBI:22331


[Term]
id: CHEBI:15997
name: 2-methylpropanamine
alt_id: CHEBI:19709
alt_id: CHEBI:11626
alt_id: CHEBI:1211
def: "An alkylamine that has formula C4H11N." []
synonym: "2-methylpropanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-1-propanamine" EXACT [ChEBI:]
synonym: "2-methylpropanamine" EXACT [UniProt:]
synonym: "2-Methylpropanamine" EXACT [KEGG COMPOUND:]
synonym: "Isobutylamine" EXACT [KEGG COMPOUND:]
synonym: "2-Methyl-1-propanamine" EXACT [KEGG COMPOUND:]
synonym: "C4H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDSNLYIMUZNERS-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:78-81-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02787 "KEGG COMPOUND"
is_a: CHEBI:22331


[Term]
id: CHEBI:25274
name: methylamines
is_a: CHEBI:22331

[Term]
id: CHEBI:17170
name: dimethylamine
alt_id: CHEBI:14170
alt_id: CHEBI:298804
alt_id: CHEBI:23805
alt_id: CHEBI:42136
alt_id: CHEBI:4618
def: "A methylamine that has formula C2H7N." []
synonym: "Me2NH" EXACT [ChEBI:]
synonym: "HNMe2" EXACT [ChEBI:]
synonym: "N-methylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-dimethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "dimethylamine" EXACT [UniProt:]
synonym: "DIMETHYLAMINE" EXACT [MSDchem:]
synonym: "Dimethylamine" EXACT [KEGG COMPOUND:]
synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7N/c1-3-2/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROSDSFDQCJNGOL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:849 "Gmelin Registry Number"
xref: Beilstein:605257 "Beilstein Registry Number"
xref: ChemIDplus:124-40-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:124-40-3 "CAS Registry Number"
xref: MSDchem:DMN "MSDchem"
xref: KEGG COMPOUND:C00543 "KEGG COMPOUND"
xref: KEGG COMPOUND:124-40-3 "CAS Registry Number"
is_a: CHEBI:50981

is_a: CHEBI:25274

[Term]
id: CHEBI:16830
name: methylamine
alt_id: CHEBI:163019
alt_id: CHEBI:25402
alt_id: CHEBI:6864
alt_id: CHEBI:44374
alt_id: CHEBI:14595
def: "A methylamine that has formula CH5N." []
synonym: "monomethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-NH2" EXACT [IUPAC:]
synonym: "aminomethane" EXACT [NIST Chemistry WebBook:]
synonym: "Methylamine" EXACT [KEGG COMPOUND:]
synonym: "Methanamine" EXACT [KEGG COMPOUND:]
synonym: "METHYLAMINE" EXACT [MSDchem:]
synonym: "CH5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N/c1-2/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAVYZALUXZFZLV-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:74-89-5 "CAS Registry Number"
xref: Gmelin:145 "Gmelin Registry Number"
xref: Beilstein:741851 "Beilstein Registry Number"
xref: ChemIDplus:74-89-5 "CAS Registry Number"
xref: ChEBI:c0137 "UM-BBD compID"
xref: KEGG COMPOUND:74-89-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00218 "KEGG COMPOUND"
xref: MSDchem:NME "MSDchem"
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" EXACT [IUPAC:]
synonym: "METHYLAMINE GROUP" EXACT [MSDchem:]
synonym: "CH4N" RELATED FORMULA [ChEBI:]
xref: MSDchem:NC "MSDchem"
relationship: is_substituent_group_from CHEBI:16830
is_a: CHEBI:24433

[Term]
id: CHEBI:18139
name: trimethylamine
alt_id: CHEBI:15261
alt_id: CHEBI:9732
alt_id: CHEBI:27125
alt_id: CHEBI:116810
alt_id: CHEBI:27127
def: "A methylamine that has formula C3H9N." []
synonym: "Trimethylamin" EXACT [ChEBI:]
synonym: "N(CH3)3" EXACT [ChEBI:]
synonym: "NMe3" EXACT [ChEBI:]
synonym: "N,N-dimethylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "TMA" RELATED [NIST Chemistry WebBook:]
synonym: "N,N-Dimethylmethanamine" EXACT [KEGG COMPOUND:]
synonym: "Trimethylamine" EXACT [KEGG COMPOUND:]
synonym: "(CH3)3N" EXACT [KEGG COMPOUND:]
synonym: "C3H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N/c1-4(2)3/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GETQZCLCWQTVFV-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:1309 "Gmelin Registry Number"
xref: Beilstein:956566 "Beilstein Registry Number"
xref: ChemIDplus:75-50-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00565 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-50-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:75-50-3 "CAS Registry Number"
is_a: CHEBI:32876

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
synonym: "Trimethylaminoxid" EXACT [ChEBI:]
synonym: "(CH3)3NO" EXACT [IUPAC:]
synonym: "N(CH3)3O" EXACT [ChEBI:]
synonym: "trimethylamine oxide" EXACT [NIST Chemistry WebBook:]
synonym: "trimethyloxamine" EXACT [ChemIDplus:]
synonym: "TMAO" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYPYRKYUKCHHIB-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1734787 "Beilstein Registry Number"
xref: Gmelin:1839 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1184-78-7 "CAS Registry Number"
xref: ChemIDplus:1184-78-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01104 "KEGG COMPOUND"
xref: KEGG COMPOUND:1184-78-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18139
relationship: has_role CHEBI:25728

[Term]
id: CHEBI:39870
name: propylamine
alt_id: CHEBI:39865
alt_id: CHEBI:38938
alt_id: CHEBI:113396
def: "An alkylamine that has formula C3H9N." []
synonym: "n-propylamine" EXACT [ChemIDplus:]
synonym: "propylamine" EXACT [NIST Chemistry WebBook:]
synonym: "mono-n-propylamine" EXACT [ChemIDplus:]
synonym: "1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-aminopropane" EXACT [ChemIDplus:]
synonym: "C3H9N" RELATED FORMULA [ChEBI:]
synonym: "CCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N/c1-2-3-4/h2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGYKZJWCGVVSQN-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1529 "Gmelin Registry Number"
xref: ChemIDplus:107-10-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-10-8 "CAS Registry Number"
xref: Beilstein:1098243 "Beilstein Registry Number"
is_a: CHEBI:22331

[Term]
id: CHEBI:33860
name: aromatic amine
alt_id: CHEBI:22622
alt_id: CHEBI:2834
is_a: CHEBI:32952

[Term]
id: CHEBI:45980
name: tacrine
alt_id: CHEBI:109333
alt_id: CHEBI:9389
alt_id: CHEBI:45978
def: "An aromatic amine that has formula C13H14N2." []
synonym: "5-amino-6,7,8,9-tetrahydroacridine" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,3,4-tetrahydro-9-aminoacridine" EXACT [NIST Chemistry WebBook:]
synonym: "Tacrine" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4-tetrahydroacridin-9-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-tetrahydro-9-acridinamine" EXACT [NIST Chemistry WebBook:]
synonym: "9-amino-1,2,3,4-tetrahydroacridine" EXACT [NIST Chemistry WebBook:]
synonym: "tetrahydroaminacrine" EXACT [ChemIDplus:]
synonym: "TACRINE" EXACT [MSDchem:]
synonym: "C13H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c2CCCCc2nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLJREFDVOIBQDA-YGPBECBDCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:321-64-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01453 "KEGG COMPOUND"
xref: ChemIDplus:321-64-2 "CAS Registry Number"
xref: Beilstein:147610 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:321-64-2 "CAS Registry Number"
xref: MSDchem:THA "MSDchem"
is_a: CHEBI:22213
is_a: CHEBI:33860

[Term]
id: CHEBI:34385
name: 4-aminopyridine
alt_id: CHEBI:131289
def: "An aromatic amine that has formula C5H6N2." []
synonym: "p-Aminopyridine" EXACT [ChemIDplus:]
synonym: "4-Aminopyridine" EXACT [KEGG COMPOUND:]
synonym: "4-Pyridinamine" EXACT [ChemIDplus:]
synonym: "pyridin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Avitrol" EXACT [ChemIDplus:]
synonym: "4-AP" EXACT [KEGG COMPOUND:]
synonym: "Fampridine" EXACT [ChemIDplus:]
synonym: "4-Pyridylamine" EXACT [ChemIDplus:]
synonym: "gamma-Aminopyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C5H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/f/h6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUKYPUAOHBNCPY-MDVJYLRGCM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:504-24-5 "CAS Registry Number"
xref: KEGG COMPOUND:504-24-5 "CAS Registry Number"
xref: KEGG COMPOUND:C13728 "KEGG COMPOUND"
xref: ChemIDplus:504-24-5 "CAS Registry Number"
relationship: has_role CHEBI:33289
is_a: CHEBI:33860
is_a: CHEBI:38207

[Term]
id: CHEBI:40036
name: amitrole
alt_id: CHEBI:40029
alt_id: CHEBI:1448
def: "An aromatic amine that has formula C2H4N4." []
synonym: "1H-1,2,4-triazol-3-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-amino-s-triazole" EXACT [NIST Chemistry WebBook:]
synonym: "3-Amino-1,2,4-triazole" EXACT [KEGG COMPOUND:]
synonym: "Aminotriazole" EXACT [KEGG COMPOUND:]
synonym: "1H-1,2,4-triazol-3-ylamine" EXACT [ChemIDplus:]
synonym: "Amitrole" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-1,3,4-triazole" EXACT [KEGG COMPOUND:]
synonym: "3-AT" EXACT [ChemIDplus:]
synonym: "C2H4N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc[nH]n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLSJWNVTNUYHDU-YPUDGCQOCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11261 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:61-82-5 "CAS Registry Number"
xref: KEGG COMPOUND:61-82-5 "CAS Registry Number"
xref: Gmelin:200706 "Gmelin Registry Number"
xref: ChemIDplus:61-82-5 "CAS Registry Number"
xref: Beilstein:107687 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "p,p'-Methylenedianiline" EXACT [ChemIDplus:]
synonym: "DDM" RELATED [NIST Chemistry WebBook:]
synonym: "MDA" EXACT [NIST Chemistry WebBook:]
synonym: "Bis(p-aminophenyl)methane" EXACT [ChemIDplus:]
synonym: "DAPM" EXACT [NIST Chemistry WebBook:]
synonym: "Dianilinomethane" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenebis(benzeneamine)" EXACT [ChemIDplus:]
synonym: "DADPM" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-methylenedianiline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(4-aminophenyl)methane" EXACT [ChemIDplus:]
synonym: "4,4'-Diphenylmethanediamine" EXACT [ChemIDplus:]
synonym: "4,4'-Diaminodiphenylmethane" EXACT [ChemIDplus:]
synonym: "4-(4-aminobenzyl)aniline" EXACT [ChEMBL:]
synonym: "4,4'-methylenedianiline" RELATED [ChEMBL:]
synonym: "C13H14N2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc(Cc2ccc(N)cc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBRVSVVVWCFQMG-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:101-77-9 "CAS Registry Number"
xref: CiteXplore:18844695 "PubMed citation"
xref: Beilstein:474706 "Beilstein Registry Number"
xref: ChEMBL:17482318 "PubMed citation"
xref: ChEMBL:7265110 "PubMed citation"
relationship: has_parent_hydride CHEBI:38884
is_a: CHEBI:33860

[Term]
id: CHEBI:22562
name: anilines
is_a: CHEBI:33860

[Term]
id: CHEBI:17296
name: aniline
alt_id: CHEBI:2732
alt_id: CHEBI:13834
alt_id: CHEBI:113338
alt_id: CHEBI:40796
alt_id: CHEBI:22561
def: "An aromatic amine in which an amino functional group is substituted for one of the benzene hydrogens." []
synonym: "Anilin" EXACT [NIST Chemistry WebBook:]
synonym: "aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "kyanol" EXACT [NIST Chemistry WebBook:]
synonym: "aminobenzene" EXACT [ChemIDplus:]
synonym: "aminophen" EXACT [ChemIDplus:]
synonym: "benzeneamine" EXACT [NIST Chemistry WebBook:]
synonym: "Phenylamine" EXACT [KEGG COMPOUND:]
synonym: "Benzenamine" EXACT [KEGG COMPOUND:]
synonym: "Aniline" EXACT [KEGG COMPOUND:]
synonym: "ANILINE" EXACT [MSDchem:]
synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:2796 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:62-53-3 "CAS Registry Number"
xref: CiteXplore:6205897 "PubMed citation"
xref: Beilstein:605631 "Beilstein Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
xref: KEGG COMPOUND:C00292 "KEGG COMPOUND"
xref: KEGG COMPOUND:62-53-3 "CAS Registry Number"
xref: MSDchem:ANL "MSDchem"
xref: ChemIDplus:62-53-3 "CAS Registry Number"
is_a: CHEBI:50471
is_a: CHEBI:22562

[Term]
id: CHEBI:3024
name: benzenamine sulfate
relationship: has_functional_parent CHEBI:9330
relationship: has_functional_parent CHEBI:17296

[Term]
id: CHEBI:48285
name: anilino group
synonym: "anilino" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-NH-" EXACT [IUPAC:]
synonym: "phenylamino" RELATED [IUPAC:]
synonym: "C6H6N" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17296
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" EXACT [ChemIDplus:]
synonym: "3-anilinopropylene glycol" EXACT [ChEBI:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CNc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO2/c11-7-9(12)6-10-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INHHFZUVCCBNTO-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5840-15-3 "CAS Registry Number"
xref: Beilstein:1103035 "Beilstein Registry Number"
is_a: CHEBI:13643
is_a: CHEBI:32863
relationship: has_functional_parent CHEBI:17296
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:48975
name: substituted aniline
synonym: "substituted anilines" EXACT [ChEBI:]
is_a: CHEBI:22562

[Term]
id: CHEBI:25550
name: nitroaniline
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:113467
alt_id: CHEBI:1910
alt_id: CHEBI:44545
alt_id: CHEBI:12032
alt_id: CHEBI:20455
def: "A nitroaniline that has formula C6H6N2O2." []
synonym: "p-nitraniline" EXACT [NIST Chemistry WebBook:]
synonym: "4-nitraniline" EXACT [NIST Chemistry WebBook:]
synonym: "p-aminonitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "p-nitrophenylamine" EXACT [NIST Chemistry WebBook:]
synonym: "4-nitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-4-nitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "4-Nitroaniline" EXACT [KEGG COMPOUND:]
synonym: "4-Nitrobenzeneamine" EXACT [KEGG COMPOUND:]
synonym: "p-Nitroaniline" EXACT [KEGG COMPOUND:]
synonym: "4-NITROANILINE" EXACT [MSDchem:]
synonym: "4-nitroaniline" EXACT [UniProt:]
synonym: "C6H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYMLOMAKGOJONV-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:27331 "Gmelin Registry Number"
xref: Beilstein:508690 "Beilstein Registry Number"
xref: ChemIDplus:100-01-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-01-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02126 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-01-6 "CAS Registry Number"
xref: MSDchem:NIT "MSDchem"
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" EXACT [Patent:]
synonym: "4-Fluoro-3-nitrobenzenamine" EXACT [ChemIDplus:]
synonym: "3-Nitro-4-fluoroaniline" EXACT [ChemIDplus:]
synonym: "C6H5FN2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(F)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLIOADBCFIXIEU-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:364-76-1 "CAS Registry Number"
xref: Beilstein:2210199 "Beilstein Registry Number"
xref: Patent:EP1852414 "Patent"
is_a: CHEBI:25550
is_a: CHEBI:37143

[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:147819
alt_id: CHEBI:12422
alt_id: CHEBI:7073
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" EXACT [KEGG COMPOUND:]
synonym: "p-Amino-N,N-dimethylaniline" EXACT [KEGG COMPOUND:]
synonym: "N,N-dimethyl-1,4-phenylenediamine" EXACT [ChEBI:]
synonym: "p-amino-N,N-dimethylaniline" EXACT [ChEBI:]
synonym: "N,N-dimethyl-p-phenylenediamine" EXACT [ChEBI:]
synonym: "C8H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZORFPDSXLZWJF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:99-98-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04203 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "asym-m-xylidene" EXACT [ChEBI:]
synonym: "2,4-xylylamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-dimethylbenzene-1-amine" EXACT [ChEBI:]
synonym: "2,4-dimethyl-phenylamine" EXACT [ChEBI:]
synonym: "4-amino-1,3-xylene" EXACT [NIST Chemistry WebBook:]
synonym: "4-amino-3-methyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-xylidine" EXACT [ChemIDplus:]
synonym: "2,4-dimethylphenylamine" EXACT [ChemIDplus:]
synonym: "1-amino-2,4-dimethylbenzene" EXACT [ChemIDplus:]
synonym: "4-amino-1,3-dimethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "m-xylidine" EXACT [ChemIDplus:]
synonym: "m-4-xylidine" EXACT [ChemIDplus:]
synonym: "2,4-dimethylbenzenamine" EXACT [ChemIDplus:]
synonym: "2-methyl-p-toluidine" EXACT [ChemIDplus:]
synonym: "4-methyl-o-toluidine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-DMA" EXACT [KEGG COMPOUND:]
synonym: "2,4-Dimethylaniline" EXACT [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(N)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZZZABOKJQXEBO-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95-68-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:95-68-1 "CAS Registry Number"
xref: Beilstein:636243 "Beilstein Registry Number"
xref: KEGG COMPOUND:95-68-1 "CAS Registry Number"
xref: KEGG COMPOUND:C11003 "KEGG COMPOUND"
is_a: CHEBI:50471
is_a: CHEBI:23806

[Term]
id: CHEBI:28738
name: 2,6-dimethylaniline
alt_id: CHEBI:19404
alt_id: CHEBI:956
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" EXACT [ChEBI:]
synonym: "2,6-dimethylbenzenamine" EXACT [ChemIDplus:]
synonym: "2-amino-1,3-dimethylbenzene" EXACT [ChemIDplus:]
synonym: "o-xylidine" EXACT [ChemIDplus:]
synonym: "2,6-dimethylphenylamine" EXACT [ChemIDplus:]
synonym: "2-amino-m-xylene" EXACT [ChemIDplus:]
synonym: "2,6-xylidine" EXACT [ChemIDplus:]
synonym: "1-amino-2,6-dimethylbenzene" EXACT [ChemIDplus:]
synonym: "2,6-xylylamine" EXACT [ChemIDplus:]
synonym: "2-amino-1,3-xylene" EXACT [ChemIDplus:]
synonym: "2,6-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dimethylaniline" EXACT [KEGG COMPOUND:]
synonym: "2,6-DMA" EXACT [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFFBMTHBGFGIHF-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-62-7 "CAS Registry Number"
xref: Beilstein:636332 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:87-62-7 "CAS Registry Number"
xref: KEGG COMPOUND:C11004 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-62-7 "CAS Registry Number"
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
alt_id: CHEBI:421600
def: "A dimethylaniline that has formula C8H11N." []
synonym: "N,N-Dimethylbenzeneamine" EXACT [NIST Chemistry WebBook:]
synonym: "Dimethylaniline" EXACT [ChemIDplus:]
synonym: "Dimethylphenylamine" EXACT [ChemIDplus:]
synonym: "N,N-Dimethylphenylamine" EXACT [ChemIDplus:]
synonym: "N,N-Dimethyl-N-phenylamine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dimethylbenzenamine" EXACT [KEGG COMPOUND:]
synonym: "N,N-Dimethylaniline" EXACT [KEGG COMPOUND:]
synonym: "Dimethylaminobenzene" EXACT [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLTDJTHDQAWBAV-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121-69-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:121-69-7 "CAS Registry Number"
xref: KEGG COMPOUND:121-69-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02846 "KEGG COMPOUND"
is_a: CHEBI:32876
is_a: CHEBI:23806

[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" EXACT [ChEBI:]
synonym: "N,N-dimethylaniline N-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylaniline N-oxide" EXACT [ChemIDplus:]
synonym: "N,N-Dimethylaniline N-oxide" EXACT [KEGG COMPOUND:]
synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKQUDAOAMBKKQW-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:874-52-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01183 "KEGG COMPOUND"
is_a: CHEBI:16269

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HERJDZWHZQOZLU-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3628357 "Beilstein Registry Number"
is_a: CHEBI:23806
relationship: has_role CHEBI:52271
relationship: has_role CHEBI:51217

[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-dimethylbenzene-1-amine" EXACT [ChEBI:]
synonym: "3,4-xylidine" EXACT [ChemIDplus:]
synonym: "3,4-dimethylaminobenzene" EXACT [ChemIDplus:]
synonym: "3,4-dimethylphenylamine" EXACT [ChemIDplus:]
synonym: "3,4-dimethylbenzeneamine" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-DIMETHYLANILINE" EXACT [MSDchem:]
synonym: "3,4-dimethylbenzenamine" EXACT [ChemIDplus:]
synonym: "4-amino-o-xylene" EXACT [ChemIDplus:]
synonym: "3,4-dimethylaniline" EXACT [MSDchem:]
synonym: "3,4-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-3,4-dimethylbenzene" EXACT [ChemIDplus:]
synonym: "3,4-xylylamine" EXACT [ChemIDplus:]
synonym: "4-amino-1,2-dimethylbenzene" EXACT [ChemIDplus:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(N)cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOLQYFPDPKPQSS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:34A "MSDchem"
xref: NIST Chemistry WebBook:95-64-7 "CAS Registry Number"
xref: Beilstein:507414 "Beilstein Registry Number"
xref: ChemIDplus:95-64-7 "CAS Registry Number"
xref: DrugBank:DB03018 "DrugBank"
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" EXACT [ChemIDplus:]
synonym: "2,5-dimethylphenylamine" EXACT [ChemIDplus:]
synonym: "p-xylidine" EXACT [ChemIDplus:]
synonym: "2,5-dimethylbenzeneamine" EXACT [ChEBI:]
synonym: "5-methyl-o-toluidine" EXACT [NIST Chemistry WebBook:]
synonym: "1-amino-2,5-dimethylbenzene" EXACT [ChemIDplus:]
synonym: "2-amino-p-xylene" EXACT [ChEBI:]
synonym: "2,5-dimethylbenzenamine" EXACT [ChemIDplus:]
synonym: "2-amino-1,4-dimethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-xylidine" EXACT [ChEMBL:]
synonym: "2-amino-1,4-xylene" EXACT [ChemIDplus:]
synonym: "6-methyl-m-toluidine" EXACT [NIST Chemistry WebBook:]
synonym: "p-dimethylaniline" EXACT [ChemIDplus:]
synonym: "2,5-dimethylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-DIMETHYLANILINE" EXACT [MSDchem:]
synonym: "2,5-dimethylaniline" EXACT [MSDchem:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c(N)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-6-3-4-7(2)8(9)5-6/h3-5H,9H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOWZNBNDMFLQGM-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChEMBL:17482318 "PubMed citation"
xref: NIST Chemistry WebBook:95-78-3 "CAS Registry Number"
xref: DrugBank:DB02163 "DrugBank"
xref: Beilstein:2205178 "Beilstein Registry Number"
xref: ChemIDplus:95-78-3 "CAS Registry Number"
xref: MSDchem:XYD "MSDchem"
is_a: CHEBI:23806
is_a: CHEBI:50471

[Term]
id: CHEBI:15733
name: N-methylaniline
alt_id: CHEBI:21761
alt_id: CHEBI:7312
alt_id: CHEBI:12518
alt_id: CHEBI:385747
def: "A methylaniline that has formula C7H9N." []
synonym: "(Methylamino)benzene" EXACT [ChemIDplus:]
synonym: "N-Phenylmethylamine" EXACT [ChemIDplus:]
synonym: "N-Methylphenylamine" EXACT [ChemIDplus:]
synonym: "N-Methylaminobenzene" EXACT [ChemIDplus:]
synonym: "N-Monomethylaniline" EXACT [ChemIDplus:]
synonym: "Methylaniline" EXACT [ChemIDplus:]
synonym: "Methylphenylamine" EXACT [ChemIDplus:]
synonym: "Monomethylaniline" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-phenylamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-Methylaniline" EXACT [KEGG COMPOUND:]
synonym: "N-Methylbenzenamine" EXACT [KEGG COMPOUND:]
synonym: "N-methylaniline" EXACT [UniProt:]
synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFBPFSWMIHJQDM-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100-61-8 "CAS Registry Number"
xref: KEGG COMPOUND:100-61-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02299 "KEGG COMPOUND"
is_a: CHEBI:25275

[Term]
id: CHEBI:28829
name: aminophenol
alt_id: CHEBI:22521
alt_id: CHEBI:2658
synonym: "aminophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyaniline" EXACT [ChEBI:]
synonym: "aminobenzenol" EXACT [ChEBI:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:27598-85-2 "CAS Registry Number"
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
alt_id: CHEBI:135130
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" EXACT [NIST Chemistry WebBook:]
synonym: "2-aminophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-AMINOPHENOL" EXACT [MSDchem:]
synonym: "o-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyaniline" EXACT [KEGG COMPOUND:]
synonym: "2-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "2-Aminobenzenol" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAWCLOXVUBKRW-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:606075 "Gmelin Registry Number"
xref: Gmelin:26978 "Gmelin Registry Number"
xref: CiteXplore:1395635 "PubMed citation"
xref: NIST Chemistry WebBook:95-55-6 "CAS Registry Number"
xref: ChemIDplus:95-55-6 "CAS Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
xref: MSDchem:2AF "MSDchem"
xref: ChEBI:c0316 "UM-BBD compID"
xref: KEGG COMPOUND:95-55-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01987 "KEGG COMPOUND"
is_a: CHEBI:28829

[Term]
id: CHEBI:28924
name: 3-aminophenol
alt_id: CHEBI:10585
alt_id: CHEBI:19965
alt_id: CHEBI:105425
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" EXACT [NIST Chemistry WebBook:]
synonym: "m-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "3-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWLKGDAVCFYWJK-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:591-27-5 "CAS Registry Number"
xref: Gmelin:2913 "Gmelin Registry Number"
xref: CiteXplore:1395635 "PubMed citation"
xref: NIST Chemistry WebBook:591-27-5 "CAS Registry Number"
xref: Beilstein:636059 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05058 "KEGG COMPOUND"
xref: KEGG COMPOUND:591-27-5 "CAS Registry Number"
is_a: CHEBI:28829

[Term]
id: CHEBI:17602
name: 4-aminophenol
alt_id: CHEBI:1856
alt_id: CHEBI:40037
alt_id: CHEBI:278581
alt_id: CHEBI:20395
alt_id: CHEBI:12001
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" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Aminobenzenol" EXACT [KEGG COMPOUND:]
synonym: "p-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyaniline" EXACT [KEGG COMPOUND:]
synonym: "4-Aminophenol" EXACT [KEGG COMPOUND:]
synonym: "4-AMINOPHENOL" EXACT [MSDchem:]
synonym: "4-hydroxyaniline" EXACT [UniProt:]
synonym: "C6H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLIKAWJENQZMHA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-30-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-30-8 "CAS Registry Number"
xref: CiteXplore:1395635 "PubMed citation"
xref: Beilstein:385836 "Beilstein Registry Number"
xref: Gmelin:2926 "Gmelin Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
xref: KEGG COMPOUND:123-30-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02372 "KEGG COMPOUND"
xref: MSDchem:4NL "MSDchem"
xref: UM-BBD:c0090 "UM-BBD compID"
is_a: CHEBI:28829

[Term]
id: CHEBI:55416
name: 4-methylaminophenol
def: "The N-methyl derivative of 4-aminophenol." []
synonym: "N-Methyl-4-aminophenol" EXACT [ChemIDplus:]
synonym: "Paramethylaminophenol" EXACT [ChemIDplus:]
synonym: "p-(Methylamino)phenol" EXACT [ChemIDplus:]
synonym: "p-Methylaminophenol" EXACT [ChemIDplus:]
synonym: "N-Methyl-p-aminophenol" EXACT [ChemIDplus:]
synonym: "4-(methylamino)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metol" RELATED [ChemIDplus:]
synonym: "n-Methyl-p-aminophenol" EXACT [ChemIDplus:]
synonym: "C7H9NO" RELATED FORMULA [ChEBI:]
synonym: "CNc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFIQGRISGKSVAG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:150-75-4 "CAS Registry Number"
xref: Beilstein:1363740 "Beilstein Registry Number"
xref: Gmelin:694338 "Gmelin Registry Number"
xref: CiteXplore:9874021 "PubMed citation"
is_a: CHEBI:33853
relationship: has_functional_parent CHEBI:17602

[Term]
id: CHEBI:55413
name: 4-methylaminophenol sulfate
def: "The sulfate salt of 4-methylaminophenol." []
synonym: "Bis(4-hydroxy-N-methylanilinium) sulphate" EXACT [ChemIDplus:]
synonym: "bis[4-(methylamino)phenol] sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Methylaminophenol sulphate (2:1)" EXACT [ChemIDplus:]
synonym: "Metol" RELATED [ChemIDplus:]
synonym: "Paramethylaminophenol sulfate" EXACT [ChemIDplus:]
synonym: "4-(methylamino)phenol sulfate (2:1) (salt)" EXACT [ChEBI:]
synonym: "4-(Methylamino)phenol sulfate" EXACT [ChemIDplus:]
synonym: "p-Methylaminophenol sulfate" EXACT [ChemIDplus:]
synonym: "p-Methylaminophenolsulfate" EXACT [ChemIDplus:]
synonym: "N-Methyl-p-aminophenol sulfate" EXACT [ChemIDplus:]
synonym: "C14H20N2O6S" RELATED FORMULA [ChEBI:]
synonym: "OS(O)(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C7H9NO.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)/f/h;;1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVNPWFOVUDMGRP-IPLSSONACP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1395635 "PubMed citation"
xref: Beilstein:3919382 "Beilstein Registry Number"
xref: ChemIDplus:55-55-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:55416
is_a: CHEBI:51337

[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:1095
alt_id: CHEBI:422230
alt_id: CHEBI:19575
alt_id: CHEBI:39639
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" EXACT [ChemIDplus:]
synonym: "2-fluoroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-aminofluorobenzene" EXACT [ChEBI:]
synonym: "1-amino-2-fluorobenzene" EXACT [ChemIDplus:]
synonym: "o-fluoroaniline" EXACT [ChemIDplus:]
synonym: "2-Fluoroaniline" EXACT [KEGG COMPOUND:]
synonym: "2-Fluoro-phenylamine" EXACT [ChEMBL:]
synonym: "2-FLUOROANILINE" EXACT [MSDchem:]
synonym: "2-fluoroaniline" EXACT [MSDchem:]
synonym: "C6H6FN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTZQXOJYPFINKJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1524219 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:348-54-9 "CAS Registry Number"
xref: ChemIDplus:348-54-9 "CAS Registry Number"
xref: DrugBank:DB02403 "DrugBank"
xref: KEGG COMPOUND:C11010 "KEGG COMPOUND"
xref: KEGG COMPOUND:348-54-9 "CAS Registry Number"
xref: MSDchem:1AN "MSDchem"
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" EXACT [ChEBI:]
synonym: "3-fluoroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-fluorobenzenamine" EXACT [ChEBI:]
synonym: "3-fluoranilin" EXACT [ChemIDplus:]
synonym: "m-aminofluorobenzene" EXACT [ChEBI:]
synonym: "1-amino-3-fluorobenzene" EXACT [ChEBI:]
synonym: "m-fluorophenylamine" EXACT [ChEBI:]
synonym: "3-Fluoroaniline" EXACT [KEGG COMPOUND:]
synonym: "3-Fluoro-phenylamine" EXACT [ChEMBL:]
synonym: "C6H6FN" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(F)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZVQQUVWFIZUBQ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1305471 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:372-19-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11013 "KEGG COMPOUND"
xref: KEGG COMPOUND:372-19-0 "CAS Registry Number"
is_a: CHEBI:50471
is_a: CHEBI:24069

[Term]
id: CHEBI:28546
name: 4-fluoroaniline
alt_id: CHEBI:1827
alt_id: CHEBI:142402
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" EXACT [ChemIDplus:]
synonym: "p-fluoroaniline" EXACT [ChemIDplus:]
synonym: "4-fluorobenzenamine" EXACT [ChemIDplus:]
synonym: "p-aminofluorobenzene" EXACT [ChEBI:]
synonym: "4-fluoroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Fluoroaniline" EXACT [KEGG COMPOUND:]
synonym: "4-Fluoro-phenylamine" EXACT [ChEMBL:]
synonym: "4-fluoroaniline" EXACT [ChEMBL:]
synonym: "C6H6FN" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRZCOLNOCZKSDF-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:371-40-4 "CAS Registry Number"
xref: ChemIDplus:371-40-4 "CAS Registry Number"
xref: Beilstein:742030 "Beilstein Registry Number"
xref: KEGG COMPOUND:371-40-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11014 "KEGG COMPOUND"
is_a: CHEBI:50471
is_a: CHEBI:24069

[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:20264
alt_id: CHEBI:1741
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" EXACT [ChemIDplus:]
synonym: "4-chloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Chloroaniline" EXACT [ChemIDplus:]
synonym: "4-Chlorobenzenamine" EXACT [ChemIDplus:]
synonym: "para-Chloroaniline" EXACT [ChemIDplus:]
synonym: "4-Chloroaniline" EXACT [KEGG COMPOUND:]
synonym: "1-Amino-4-chlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "4-Chloro-phenylamine" EXACT [ChEMBL:]
synonym: "C6H6ClN" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSNSCYSYFYORTR-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:106-47-8 "CAS Registry Number"
xref: ChEBI:c0766 "UM-BBD compID"
xref: Beilstein:471359 "Beilstein Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
xref: KEGG COMPOUND:106-47-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14450 "KEGG COMPOUND"
is_a: CHEBI:23130

[Term]
id: CHEBI:23696
name: dichloroaniline
synonym: "dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "dichloroanilines" EXACT [ChemIDplus:]
synonym: "Dichloranilin" EXACT [ChEBI:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:27134-27-6 "CAS Registry Number"
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: "2,4-Dichloranilin" EXACT [NIST Chemistry WebBook:]
synonym: "o,p-dichloroaniline" EXACT [ChemIDplus:]
synonym: "2,4-dichlorobenzenamine" EXACT [UM-BBD:]
synonym: "1-amino-2,4-dichlorobenzene" EXACT [UM-BBD:]
synonym: "2,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dichlorophenylamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-Dichloroaniline" EXACT [KEGG COMPOUND:]
synonym: "2,4-DCA" EXACT [KEGG COMPOUND:]
synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQCMTOWTPBNWDB-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0765 "UM-BBD compID"
xref: Gmelin:201203 "Gmelin Registry Number"
xref: ChemIDplus:554-00-7 "CAS Registry Number"
xref: Beilstein:386422 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:554-00-7 "CAS Registry Number"
xref: KEGG COMPOUND:554-00-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14419 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "m,p-dichloroaniline" EXACT [ChemIDplus:]
synonym: "3,4-DCA" EXACT [ChemIDplus:]
synonym: "3,4-dichlorobenzenamine" EXACT [NIST Chemistry WebBook:]
synonym: "4,5-dichloroaniline" EXACT [ChemIDplus:]
synonym: "1-amino-3,4-dichlorobenzene" EXACT [ChemIDplus:]
synonym: "3,4-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dichloranilin" EXACT [ChemIDplus:]
synonym: "3,4-Dichloroaniline" EXACT [KEGG COMPOUND:]
synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDYWXFYBZPNOFX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:95-76-1 "CAS Registry Number"
xref: Gmelin:602350 "Gmelin Registry Number"
xref: Beilstein:636837 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02791 "KEGG COMPOUND"
xref: KEGG COMPOUND:95-76-1 "CAS Registry Number"
xref: ChemIDplus:95-76-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:35290
relationship: has_role CHEBI:53000
is_a: CHEBI:23696

[Term]
id: CHEBI:19904
name: 3,5-dichloroaniline
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "3,5-dichlorobenzenamine" EXACT [UM-BBD:]
synonym: "3,5-Dichloranilin" EXACT [ChEBI:]
synonym: "3,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-dichloroaniline" EXACT [UM-BBD:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(Cl)cc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQRLKWGPEVNVHT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:626-43-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:626-43-7 "CAS Registry Number"
xref: UM-BBD:c0636 "UM-BBD compID"
xref: Beilstein:636492 "Beilstein Registry Number"
xref: Gmelin:363409 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-dichlorobenzeneamine" EXACT [ChemIDplus:]
synonym: "1-Amino-2,5-dichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "2,5-Dichloranilin" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-DCA" EXACT [KEGG COMPOUND:]
synonym: "2,5-dichlorobenzenamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-Dichloroaniline" EXACT [KEGG COMPOUND:]
synonym: "2,5-dichloro-1-aminobenzene" EXACT [ChemIDplus:]
synonym: "C6H5Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc(Cl)ccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVYGCQXNNJPXSS-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1447438 "Beilstein Registry Number"
xref: Gmelin:601975 "Gmelin Registry Number"
xref: ChemIDplus:95-82-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14712 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:95-82-9 "CAS Registry Number"
xref: KEGG COMPOUND:95-82-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28618
is_a: CHEBI:23696

[Term]
id: CHEBI:46630
name: 2,6-dichloroaniline
alt_id: CHEBI:135371
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "2,6-Dichloranilin" EXACT [ChEBI:]
synonym: "2,6-dichlorobenzenamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,6-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
synonym: "Nc1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDMFXJULNGEPOI-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:775084 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:608-31-1 "CAS Registry Number"
xref: ChemIDplus:608-31-1 "CAS Registry Number"
xref: Gmelin:201088 "Gmelin Registry Number"
is_a: CHEBI:23696

[Term]
id: CHEBI:46631
name: clonidine
synonym: "Catapres-TTS" EXACT BRAND_NAME [IUPHAR:]
synonym: "clonidinum" EXACT INN [ChEBI:]
synonym: "clonidine" RELATED INN [ChemIDplus:]
synonym: "clonidina" EXACT INN [WHO MedNet:]
synonym: "clonidine" RELATED INN [WHO MedNet:]
synonym: "Clonidin" EXACT [ChemIDplus:]
synonym: "Catarpres-TTS" EXACT BRAND_NAME [IUPHAR:]
synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:4205-90-7 "CAS Registry Number"
xref: DrugBank:DB00575 "DrugBank"
xref: Patent:US3202660 "Patent"
relationship: has_functional_parent CHEBI:46630

[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" EXACT [NIST Chemistry WebBook:]
synonym: "2,6-dichloro-N-2-imidazolidinylidenebenzenamine" EXACT [NIST Chemistry WebBook:]
synonym: "C9H9Cl2N3" RELATED FORMULA [KEGG DRUG:]
synonym: "Clc1cccc(Cl)c1N=C1NCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJSURZIOUXUGAL-BAINRFMOCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:746076 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4205-90-7 "CAS Registry Number"
xref: KEGG DRUG:D00281 "KEGG DRUG"
xref: Beilstein:746077 "Beilstein Registry Number"
is_a: CHEBI:46631
relationship: is_tautomer_of CHEBI:46632

[Term]
id: CHEBI:46632
name: clonidine (amino form)
alt_id: CHEBI:127609
def: "A clonidine that has formula C9H9Cl2N3." []
synonym: "2-(2,6-dichloroanilino)-2-imidazoline" EXACT [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)" EXACT [ChemIDplus:]
synonym: "C9H9Cl2N3" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc(Cl)c1NC1=NCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJSURZIOUXUGAL-ROUYVKNBCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4205-90-7 "CAS Registry Number"
xref: Beilstein:883415 "Beilstein Registry Number"
is_a: CHEBI:46631
relationship: is_tautomer_of CHEBI:3757

[Term]
id: CHEBI:46636
name: 2,3-dichloroaniline
def: "A dichloroaniline that has formula C6H5Cl2N." []
synonym: "2,3-dichlorobenzenamine" EXACT [ChemIDplus:]
synonym: "2,3-dichloroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dichloranilin" EXACT [ChEBI:]
synonym: "C6H5Cl2N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRPSAOUFIJSKOT-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:608-27-5 "CAS Registry Number"
xref: Gmelin:601687 "Gmelin Registry Number"
xref: ChemIDplus:608-27-5 "CAS Registry Number"
xref: Beilstein:472027 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3-Chloro-4-methylphenylamine" EXACT [ChemIDplus:]
synonym: "3-chloro-4-methylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Amino-3-chloro-4-methylbenzene" EXACT [ChemIDplus:]
synonym: "3-Chloro-4-methylbenzenamine" EXACT [ChemIDplus:]
synonym: "C7H8ClN" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1ccc(N)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQKFYFNZSHWXAW-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95-74-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:95-74-9 "CAS Registry Number"
xref: Beilstein:636511 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:37825
is_a: CHEBI:23130
relationship: has_role CHEBI:33289

[Term]
id: CHEBI:59245
name: 5-amino-2-chlorobenzotrifluoride
def: "The 3-trifluoromethyl derivative of 4-chloroaniline." []
synonym: "4-Chloro-3-(trifluoromethyl)aniline" EXACT [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" EXACT [ChemIDplus:]
synonym: "6-Chloro-3-aminobenzotrifluoride" EXACT [NIST Chemistry WebBook:]
synonym: "ACBT" EXACT [ChEBI:]
synonym: "4-chloro-alpha,alpha,alpha-trifluoro-m-toluidine" EXACT [ChemIDplus:]
synonym: "3-(Trifluoromethyl)-4-chloroaniline" EXACT [ChemIDplus:]
synonym: "C7H5ClF3N" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(Cl)c(c1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASPDJZINBYYZRU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:320-51-4 "CAS Registry Number"
xref: Beilstein:641588 "Beilstein Registry Number"
xref: CiteXplore:8841454 "PubMed citation"
xref: Gmelin:1778143 "Gmelin Registry Number"
xref: ChemIDplus:320-51-4 "CAS Registry Number"
is_a: CHEBI:23130
is_a: CHEBI:37143
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:48973
name: 4-methoxy-2-nitroaniline
def: "A substituted 3-nitroanisole that has formula C7H8N2O3." []
synonym: "2-Nitro-p-anisidine" EXACT [ChemIDplus:]
synonym: "4-methoxy-2-nitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8N2O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(N)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2O3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFMJFXFXQAFGBO-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:880318 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:96-96-8 "CAS Registry Number"
xref: ChemIDplus:96-96-8 "CAS Registry Number"
is_a: CHEBI:48974
is_a: CHEBI:48975

[Term]
id: CHEBI:48977
name: 2-methoxy-5-nitroaniline
alt_id: CHEBI:274018
def: "A substituted 4-nitroanisole that has formula C7H8N2O3." []
synonym: "5-Nitro-o-anisidine" EXACT [ChemIDplus:]
synonym: "2-Methoxy-5-nitrobenzenamine" EXACT [ChemIDplus:]
synonym: "Fast Scarlet R" EXACT [ChemIDplus:]
synonym: "2-methoxy-5-nitroaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azoamine Scarlet K" EXACT [NIST Chemistry WebBook:]
synonym: "2-Amino-1-methoxy-4-nitrobenzene" EXACT [ChemIDplus:]
synonym: "2-Amino-4-nitroanisole" EXACT [ChemIDplus:]
synonym: "5-Nitro-2-methoxyaniline" EXACT [ChemIDplus:]
synonym: "C7H8N2O3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(cc1N)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N2O3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIPDVSLAMPAWTP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:879620 "Beilstein Registry Number"
xref: ChemIDplus:99-59-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:99-59-2 "CAS Registry Number"
is_a: CHEBI:48976
is_a: CHEBI:48975

[Term]
id: CHEBI:51615
name: 1,4-Dimethylamino-4'-nitrostilbene
def: "A substituted aniline that has formula C16H16N2O2." []
synonym: "Amino-Nitrostilbene" EXACT [ChEBI:]
synonym: "Benzenamine, N,N-dimethyl-4-(2-(4-nitrophenyl)ethenyl)-" EXACT [ChemIDplus:]
synonym: "N,N-dimethyl-4-[2-(4-nitrophenyl)vinyl]aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H16N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(=C([H])c1ccc(cc1)[N+]([O-])=O)c2ccc(cc2)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVLSIZITFJRWPY-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1820958 "Beilstein Registry Number"
xref: ChemIDplus:4584-57-0 "CAS Registry Number"
is_a: CHEBI:48975
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "1,3-Dimethyl-2-amino-5-xylenol" EXACT [ChemIDplus:]
synonym: "3,5-Dimethyl-4-aminophenol" EXACT [ChemIDplus:]
synonym: "4-Amino-3,5-dimethylphenol" EXACT [ChemIDplus:]
synonym: "C8H11NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(O)cc(C)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCWYXRHXGLFVFE-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2082260 "Beilstein Registry Number"
xref: CiteXplore:7955068 "PubMed citation"
xref: ChemIDplus:3096-70-6 "CAS Registry Number"
xref: KEGG COMPOUND:C16570 "KEGG COMPOUND"
xref: CiteXplore:9989796 "PubMed citation"
xref: KEGG COMPOUND:3096-70-6 "CAS Registry Number"
relationship: has_role CHEBI:49103
is_a: CHEBI:48975
is_a: CHEBI:33853

[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" EXACT [ChemIDplus:]
synonym: "Brilliant Oil Yellow" EXACT [ChemIDplus:]
synonym: "Tetramethyl-p-diamino-imido-benzophenone" EXACT [ChemIDplus:]
synonym: "Apyonine auramine base" EXACT [ChemIDplus:]
synonym: "Auramine (free base)" EXACT [ChemIDplus:]
synonym: "4,4'-Dimethylaminobenzophenonimide" EXACT [ChEBI:]
synonym: "Yellow pyoctanine" EXACT [ChemIDplus:]
synonym: "4,4'-(Imidocarbonyl)bis(N,N-dimethylaniline)" EXACT [ChemIDplus:]
synonym: "C17H21N3" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPIYZTWMUGTEHX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:492-80-8 "CAS Registry Number"
xref: Beilstein:2215338 "Beilstein Registry Number"
is_a: CHEBI:22562
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "2-Methyl-4-hydroxyaniline" EXACT [NIST Chemistry WebBook:]
synonym: "4-Amino-3-methylphenol" EXACT [ChemIDplus:]
synonym: "sulfamoxole" RELATED INN [KEGG DRUG:]
synonym: "p-Amino-m-cresol" EXACT [NIST Chemistry WebBook:]
synonym: "p-Hydroxy-o-toluidine" EXACT [NIST Chemistry WebBook:]
synonym: "4-Hydroxy-2-methylaniline" EXACT [NIST Chemistry WebBook:]
synonym: "2-Amino-5-hydroxytoluene" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-o-toluidine" EXACT [ChemIDplus:]
synonym: "4-OH-6'-methylalanine" EXACT [ChEBI:]
synonym: "3-Methyl-4-aminophenol" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxy-6'-methylalanine" EXACT [ChEBI:]
synonym: "C7H9NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(O)ccc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9NO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGNGOGOOPUYKMC-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2078803 "Beilstein Registry Number"
xref: CiteXplore:9886437 "PubMed citation"
xref: ChemIDplus:2835-99-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:2835-99-6 "CAS Registry Number"
is_a: CHEBI:22562
relationship: has_role CHEBI:49103
is_a: CHEBI:33853

[Term]
id: CHEBI:22646
name: arylamine
is_a: CHEBI:32952

[Term]
id: CHEBI:21494
name: N-acetoxyarylamine
is_a: CHEBI:22646

[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:423351
name: 2-amino-6-chloropyrazine
alt_id: CHEBI:47320
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:21594
alt_id: CHEBI:7182
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCGXOCXFFNKASF-XXWFYTGCDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01239 "KEGG COMPOUND"
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: "A guanidinoethyl methyl phosphate that has formula C4H12N3O4P." []
synonym: "2-(carbamimidamido)ethyl methyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanidinoethyl methyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H12N3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(O)(=O)OCCNC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)/f/h5,7-8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTALSLHNZQRENZ-WXQAPKLBCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04071 "KEGG COMPOUND"
is_a: CHEBI:24442

[Term]
id: CHEBI:28968
name: N'-phosphoguanidinoethyl methyl hydrogen phosphate
alt_id: CHEBI:7063
alt_id: CHEBI:12530
alt_id: CHEBI:21439
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" EXACT [IUPAC:]
synonym: "N'-Phosphoguanidinoethyl methyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "N'-phosphoguanidinoethyl methylphosphate" EXACT [UniProt:]
synonym: "N'-phosphoguanidinoethyl methyl phosphate" EXACT [ChEBI:]
synonym: "C4H13N3O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(O)(=O)OCCNC(=N)NP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h5-9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKVVAASQKFJYKN-AGMSUMHECB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04503 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58599
is_a: CHEBI:24442

[Term]
id: CHEBI:17431
name: agmatine
alt_id: CHEBI:2514
alt_id: CHEBI:18576
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" EXACT [ChEBI:]
synonym: "Agmatine" EXACT [KEGG COMPOUND:]
synonym: "(4-Aminobutyl) guanidine" EXACT [KEGG COMPOUND:]
synonym: "(4-aminobutyl)guanidine" EXACT [ChEBI:]
synonym: "C5H14N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7,9H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYPPJABKJHAVHS-YJPMFKMBCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:306-60-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00179 "KEGG COMPOUND"

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" EXACT [KEGG COMPOUND:]
synonym: "C5H15N4O3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCCNP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h6,8-11H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYYDRBKHPQBWOH-DRMUYFMZCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02726 "KEGG COMPOUND"
is_a: CHEBI:17102

relationship: has_functional_parent CHEBI:17431

[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" EXACT [ChEBI:]
synonym: "benzoylagmatine" EXACT [UniProt:]
synonym: "Benzoylagmatine" EXACT [KEGG COMPOUND:]
synonym: "C12H18N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCCNC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15-16H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRBMNUPECIGKKJ-KNKLGGDFCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02253 "KEGG COMPOUND"
is_a: CHEBI:24436

[Term]
id: CHEBI:42820
name: guanidine
alt_id: CHEBI:156752
alt_id: CHEBI:24435
alt_id: CHEBI:42816
def: "A carboxamidine that has formula CH5N3." []
synonym: "iminourea" EXACT [NIST Chemistry WebBook:]
synonym: "aminomethanamidine" EXACT [NIST Chemistry WebBook:]
synonym: "guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gu" EXACT [ChEBI:]
synonym: "Guanidin" EXACT [ChEBI:]
synonym: "H2N-C(=NH)-NH2" EXACT [IUPAC:]
synonym: "GUANIDINE" EXACT [MSDchem:]
synonym: "CH5N3" RELATED FORMULA [ChEBI:]
synonym: "NC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/f/h2H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRALSGWEFCBTJO-HLDZQYPKCN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:113-00-8 "CAS Registry Number"
xref: ChemIDplus:113-00-8 "CAS Registry Number"
xref: Beilstein:506044 "Beilstein Registry Number"
xref: Gmelin:100679 "Gmelin Registry Number"
xref: MSDchem:GAI "MSDchem"
relationship: is_conjugate_base_of CHEBI:30087
is_a: CHEBI:24436
is_a: CHEBI:35359

[Term]
id: CHEBI:43089
name: N-hydroxyguanidine
alt_id: CHEBI:224599
synonym: "N-HYDROXYGUANIDINE" EXACT [MSDchem:]
synonym: "Hydroxyguanidine" EXACT [ChemIDplus:]
synonym: "1-hydroxyguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH5N3O" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/f/h2,4H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFBHRSAKANVBKH-VAGMHOQLCA" EXACT InChIKey [ChEBI:]
xref: MSDchem:HGU "MSDchem"
xref: Beilstein:1741719 "Beilstein Registry Number"
xref: ChemIDplus:13115-21-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:42820

[Term]
id: CHEBI:48551
name: guanidino group
alt_id: CHEBI:30091
alt_id: CHEBI:48091
synonym: "carbamimidamido group" EXACT [ChEBI:]
synonym: "H2N-C(=NH)-NH-" EXACT [IUPAC:]
synonym: "carbamimidamido" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamimidoylamino" EXACT [IUPAC:]
synonym: "guanidino" EXACT [JCBN:]
synonym: "-NH-C(=NH)-NH2" EXACT [ChEBI:]
synonym: "CH4N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456
relationship: is_substituent_group_from CHEBI:42820

[Term]
id: CHEBI:39179
name: nitroguanidine
synonym: "nitroguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "picrite" EXACT [NIST Chemistry WebBook:]
synonym: "CH4N4O2" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:556-88-7 "CAS Registry Number"
xref: ChemIDplus:556-88-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:42820
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)NN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)/f/h2,4H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDCPFAYURAQKDZ-VAGMHOQLCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1756640 "Beilstein Registry Number"
xref: Gmelin:164455 "Gmelin Registry Number"
is_a: CHEBI:39179
relationship: is_tautomer_of CHEBI:39181

[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)=NN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N4O2/c2-1(3)4-5(6)7/h(H4,2,3,4)/f/h2-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDCPFAYURAQKDZ-UBUOBULFCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1853934 "Beilstein Registry Number"
is_a: CHEBI:39179
relationship: is_tautomer_of CHEBI:39180

[Term]
id: CHEBI:39178
name: clothianidin
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)=NN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGOOBECODWQEAB-PSPNOWEWCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:9196326 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:39181
relationship: has_functional_parent CHEBI:39187

[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" EXACT [ChemIDplus:]
synonym: "(E)-N-(2-chloro-5-thiazolyl)methyl-N'-methyl-N''-nitroguanidine" EXACT [ChemIDplus:]
synonym: "C6H8ClN5O2S" RELATED FORMULA [ChEBI:]
synonym: "CN\\C(NCc1cnc(Cl)s1)=N/N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/f/h8,10H/b11-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGOOBECODWQEAB-PQKPOUEIDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:205510-53-8 "CAS Registry Number"
xref: ChemIDplus:210880-92-5 "CAS Registry Number"
xref: Beilstein:8620724 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Dinotefuran" EXACT [ChemIDplus:]
synonym: "1-methyl-2-nitro-3-(tetrahydrofuran-3-ylmethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N4O3" RELATED FORMULA [ChEBI:]
synonym: "CNC(NCC1CCOC1)=NN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKBZOVFACRVRJN-DEPUQRHOCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:10659734 "Beilstein Registry Number"
xref: ChemIDplus:165252-70-0 "CAS Registry Number"
is_a: CHEBI:39182
relationship: has_functional_parent CHEBI:39181
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/f/h8-9H/b10-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKBZOVFACRVRJN-XFSKNVJEDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:9048445 "Beilstein Registry Number"
is_a: CHEBI:39183

[Term]
id: CHEBI:39182
name: nitroguanidine insecticide
relationship: has_functional_parent CHEBI:39179
relationship: has_role CHEBI:24852

[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" EXACT [ChemIDplus:]
synonym: "C8H10ClN5O3S" RELATED FORMULA [ChEBI:]
synonym: "CN1COCN(Cc2cnc(Cl)s2)C1=NN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWWZPOKUUAIXIW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:8555232 "Beilstein Registry Number"
xref: ChemIDplus:153719-23-4 "CAS Registry Number"
is_a: CHEBI:39182
relationship: has_functional_parent CHEBI:39187
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWWZPOKUUAIXIW-DHZHZOJOBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8491021 "Beilstein Registry Number"
is_a: CHEBI:39185

[Term]
id: CHEBI:21759
name: N-methyl-N'-nitro-N-nitrosoguanidine
alt_id: CHEBI:153803
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" EXACT [NIST Chemistry WebBook:]
synonym: "1-Nitroso-3-nitro-1-methylguanidine" EXACT [ChemIDplus:]
synonym: "MNG" EXACT [ChemIDplus:]
synonym: "1-Methyl-3-nitro-1-nitrosoguanidine" EXACT [KEGG COMPOUND:]
synonym: "Methylnitronitrosoguanidine" EXACT [KEGG COMPOUND:]
synonym: "N'-Nitro-N-nitroso-N-methylguanidine" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" EXACT [ChEBI:]
synonym: "N-Nitroso-N-methyl-N'-nitroguanidine" EXACT [ChemIDplus:]
synonym: "1-methyl-3-nitro-1-nitrosoguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-1-nitroso-3-nitroguanidine" EXACT [ChemIDplus:]
synonym: "MNNG" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-nitroso-N'-nitroguanidine" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-nitrosonitroguanidin" EXACT [ChEBI:]
synonym: "C2H5N5O3" RELATED FORMULA [ChEBI:]
synonym: "CN(N=O)C(=N)NN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZUNGTLZRAYYDE-ICLDPWEWCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14592 "KEGG COMPOUND"
xref: KEGG COMPOUND:70-25-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:70-25-7 "CAS Registry Number"
xref: Beilstein:1779490 "Beilstein Registry Number"
xref: ChemIDplus:70-25-7 "CAS Registry Number"
relationship: has_role CHEBI:22333
is_a: CHEBI:35800
is_a: CHEBI:39179

[Term]
id: CHEBI:16628
name: methylguanidine
alt_id: CHEBI:25304
alt_id: CHEBI:14600
alt_id: CHEBI:43998
alt_id: CHEBI:6876
def: "A guanidine that has formula C2H7N3." []
synonym: "Methylguanidin" EXACT [ChemIDplus:]
synonym: "N-methylguanidine" EXACT [NIST Chemistry WebBook:]
synonym: "monomethylguanidine" EXACT [NIST Chemistry WebBook:]
synonym: "1-methylguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylguanidine" EXACT [UniProt:]
synonym: "1-METHYLGUANIDINE" EXACT [MSDchem:]
synonym: "Methylguanidine" EXACT [KEGG COMPOUND:]
synonym: "C2H7N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/f/h3,5H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHJJGSNFBQVOTG-RQQVANGRCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1738993 "Beilstein Registry Number"
xref: Gmelin:323399 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:471-29-4 "CAS Registry Number"
xref: ChemIDplus:471-29-4 "CAS Registry Number"
xref: MSDchem:MGX "MSDchem"
xref: KEGG COMPOUND:C02294 "KEGG COMPOUND"
xref: KEGG COMPOUND:471-29-4 "CAS Registry Number"
is_a: CHEBI:24436

[Term]
id: CHEBI:3095
name: biguanide
def: "A guanidine that has formula C2H7N5." []
synonym: "Hbig" EXACT [IUPAC:]
synonym: "biguanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-triimidodicarbonic diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidodicarbonimidic diamide" EXACT [IUPAC:]
synonym: "H2N-C(=NH)-NH-C(=NH)-NH2" EXACT [IUPAC:]
synonym: "Biguanide" EXACT [KEGG COMPOUND:]
synonym: "C2H7N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/f/h3,5,7H,4,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNCOSPRUTUOJCJ-BRBJPOENCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56-03-1 "CAS Registry Number"
xref: Gmelin:240093 "Gmelin Registry Number"
xref: KEGG COMPOUND:C07672 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-03-1 "CAS Registry Number"
xref: Beilstein:507183 "Beilstein Registry Number"
is_a: CHEBI:24436

[Term]
id: CHEBI:6801
name: metformin
alt_id: CHEBI:469464
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" EXACT [ChemIDplus:]
synonym: "C4H11N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=N)NC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/f/h5,7-8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZWYZXLIPXDOLR-WXQAPKLBCT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:657-24-9 "CAS Registry Number"
xref: ChemIDplus:657-24-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07151 "KEGG COMPOUND"
relationship: has_role CHEBI:35526
relationship: has_functional_parent CHEBI:3095
is_a: CHEBI:24436

[Term]
id: CHEBI:3614
name: chlorhexidine
alt_id: CHEBI:148849
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)" EXACT [ChemIDplus:]
synonym: "N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25-34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHXZTYHSJHQHIJ-FEWMDXPOCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2826432 "Beilstein Registry Number"
xref: KEGG COMPOUND:55-56-1 "CAS Registry Number"
xref: ChemIDplus:55-56-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06902 "KEGG COMPOUND"
xref: CiteXplore:10848923 "PubMed citation"
relationship: has_role CHEBI:35441
relationship: has_functional_parent CHEBI:3095
relationship: has_role CHEBI:33282
is_a: CHEBI:36683
is_a: CHEBI:53662

[Term]
id: CHEBI:37937
name: bethanidine
def: "A guanidine that has formula C10H15N3." []
synonym: "betanidine" EXACT [ChemIDplus:]
synonym: "N,N'-dimethyl-N''-(phenylmethyl)-guanidine" EXACT [ChemIDplus:]
synonym: "1-benzyl-2,3-dimethylguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "betanidine" EXACT INN [ChEBI:]
synonym: "betanidinum" EXACT INN [ChEBI:]
synonym: "betanidina" EXACT INN [ChEBI:]
synonym: "betanidine" EXACT INN [ChEBI:]
synonym: "C10H15N3" RELATED FORMULA [ChemIDplus:]
synonym: "CN\\C(NCc1ccccc1)=N/C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)/f/h11,13H/b12-10+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIVZHWNOUVJHKV-YPHFWIDBDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2088068 "Beilstein Registry Number"
xref: ChemIDplus:55-73-2 "CAS Registry Number"
xref: Patent:US3168562 "Patent"
xref: Patent:GB1111564 "Patent"
xref: Patent:GB1084461 "Patent"
xref: Beilstein:2937259 "Beilstein Registry Number"
xref: Beilstein:2092860 "Beilstein Registry Number"
is_a: CHEBI:24436
relationship: has_role CHEBI:37887
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:5555
name: guanadrel
alt_id: CHEBI:223976
def: "An oxaspiro compound that has formula C10H19N3O2." []
synonym: "guanadrel" RELATED INN [ChemIDplus:]
synonym: "guanadrelum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPBNRIOWIXYZFK-ZUIBBLPGCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:40580-59-4 "CAS Registry Number"
xref: DrugBank:DB00226 "DrugBank"
xref: Beilstein:8325419 "Beilstein Registry Number"
xref: Patent:US3547951 "Patent"
xref: KEGG COMPOUND:C07035 "KEGG COMPOUND"
xref: KEGG COMPOUND:40580-59-4 "CAS Registry Number"
is_a: CHEBI:24436
is_a: CHEBI:37948
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37887

[Term]
id: CHEBI:5557
name: guanethidine
alt_id: CHEBI:143086
def: "An azocane that has formula C10H22N4." []
synonym: "guanethidinum" EXACT INN [ChEBI:]
synonym: "2-(1'-Azacyclooctyl)ethylguanidine" EXACT [ChemIDplus:]
synonym: "Azocine, 1-(2-guanidinoethyl)octahydro-" EXACT [ChemIDplus:]
synonym: "Heptamethylenimine, 1-(2-guanidinoethyl)-" EXACT [ChemIDplus:]
synonym: "guanethidine" RELATED INN [ChEBI:]
synonym: "(2-(Octahydro-1-azocinyl)ethyl)guanidine" EXACT [ChemIDplus:]
synonym: "2-(1-N,N-Heptamethyleneimino)ethylguanidine" EXACT [ChemIDplus:]
synonym: "N-(2-Perhydroazocin-1-ylethyl)guanidine" EXACT [ChemIDplus:]
synonym: "Guanethidine" EXACT [KEGG COMPOUND:]
synonym: "1-(2-azocan-1-ylethyl)guanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanidine, (2-(hexahydro-1(2H)-azocinyl)ethyl)-" EXACT [ChemIDplus:]
synonym: "guanethidine" RELATED INN [ChEBI:]
synonym: "guanetidina" EXACT INN [ChEBI:]
synonym: "C10H22N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCN1CCCCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/f/h11,13H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACGDKVXYNVEAGU-ZUIBBLPGCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-65-2 "CAS Registry Number"
xref: DrugBank:DB01170 "DrugBank"
xref: Patent:US2928829 "Patent"
xref: Beilstein:1343950 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07036 "KEGG COMPOUND"
is_a: CHEBI:24436
is_a: CHEBI:38791
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37887

[Term]
id: CHEBI:51016
name: guanethidine monosulfate
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC10H22N4.O4S.2H/h11,13H,12H2;;;/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUFWAVFNITUSHI-DMQYNDNVCM" EXACT InChIKey [ChEBI:]
relationship: has_part CHEBI:5557
is_a: CHEBI:51337

[Term]
id: CHEBI:51017
name: guanethidine sulfate
synonym: "[H+].[H+].[O-]S([O-])(=O)=O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN2CCCCCCC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C10H22N4.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)/f2C10H22N4.O4S.2H/h2*11,13H,12H2;;;/q;;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBJGGHFXCGHTNJ-QMFKCQDJCW" EXACT InChIKey [ChEBI:]
relationship: has_part CHEBI:51016
is_a: CHEBI:51337

[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" EXACT [ChEBI:]
synonym: "cimetidinum" EXACT INN [ChemIDplus:]
synonym: "Ulcerfen" EXACT BRAND_NAME [DrugBank:]
synonym: "Cimetag" EXACT BRAND_NAME [DrugBank:]
synonym: "1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine" EXACT [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: "cimetidina" EXACT INN [ChemIDplus:]
synonym: "Tagamet HB 200" EXACT BRAND_NAME [DrugBank:]
synonym: "C10H16N6S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN\\C(NCCSCc1nc[nH]c1C)=N\\C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13,15H/b14-10-" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQIXAKUUQRKLND-YKQJGTDXDP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00295 "KEGG DRUG"
xref: ChemIDplus:51481-61-9 "CAS Registry Number"
xref: DrugBank:DB00501 "DrugBank"
xref: Patent:US3950333 "Patent"
xref: KEGG COMPOUND:51481-61-9 "CAS Registry Number"
xref: Patent:BE804144 "Patent"
is_a: CHEBI:24436
is_a: CHEBI:24780
is_a: CHEBI:22327
is_a: CHEBI:18379
relationship: has_role CHEBI:37961
relationship: has_role CHEBI:50183

[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" EXACT [ChemIDplus:]
synonym: "C10H16N6OS" RELATED FORMULA [ChemIDplus:]
synonym: "CN\\C(NCCS(=O)Cc1nc[nH]c1C)=N\\C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13,15H/b14-10-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOJLJLYVNQFCRE-YKQJGTDXDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54237-72-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3699
is_a: CHEBI:35813

[Term]
id: CHEBI:4975
name: famotidine
def: "A guanidine that has formula C8H15N7O2S3." []
synonym: "famotidinum" EXACT 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" EXACT [ChemIDplus:]
synonym: "famotidina" EXACT INN [ChemIDplus:]
synonym: "3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide" EXACT [ChemIDplus:]
synonym: "N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide" EXACT [ChemIDplus:]
synonym: "Pepcid" EXACT BRAND_NAME [DrugBank:]
synonym: "3-(((2-((Diaminomethylene)amino)-4-thiazolyl)methyl)thio)-N(sup 2)-sulfamoylpropionamidine" EXACT [ChemIDplus:]
synonym: "C8H15N7O2S3" RELATED FORMULA [KEGG DRUG:]
synonym: "NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUFQPHANEAPEMJ-DJLXYOOQCQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:76824-35-6 "CAS Registry Number"
xref: KEGG DRUG:D00318 "KEGG DRUG"
xref: DrugBank:DB00927 "DrugBank"
xref: Beilstein:5767271 "Beilstein Registry Number"
xref: ChemIDplus:76824-35-6 "CAS Registry Number"
is_a: CHEBI:38418
is_a: CHEBI:35358
is_a: CHEBI:24436
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:37961
relationship: has_role CHEBI:50183

[Term]
id: CHEBI:17216
name: oxidized Cypridina luciferin
alt_id: CHEBI:7827
alt_id: CHEBI:25742
alt_id: CHEBI:14709
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: "oxidized Cypridina luciferin" EXACT [UniProt:]
synonym: "C21H27N7O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=N)-c1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,28H,23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSYJEEMZZIZTSR-YUIHJHLZDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03887 "KEGG COMPOUND"
is_a: CHEBI:38314
is_a: CHEBI:24436

is_a: CHEBI:17073
relationship: has_role CHEBI:25747

[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:12419
alt_id: CHEBI:20885
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" EXACT [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: "Cypridina luciferin" EXACT [UniProt:]
synonym: "cypridinluciferin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,25H,24H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWPWSXGBDMGKKS-QCXKVIIQDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7273-34-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02825 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:24828
is_a: CHEBI:24436
is_a: CHEBI:37847

relationship: has_role CHEBI:25078

[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" EXACT [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:160701
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" EXACT [IUPAC:]
synonym: "Relenza" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "4-guanidino-Neu5Ac2en" EXACT [ChemIDplus:]
synonym: "4-guanidino-2,4-dideoxy-2,3-dehydro-N-acetylneuraminic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "GANA" EXACT [ChemIDplus:]
synonym: "(2R,3R,4S)-3-(acetylamino)-4-carbamimidamido-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid" EXACT [IUPAC:]
synonym: "ZANAMIVIR" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15-16,21H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARAIBEBZBOPLMB-OFFOERCVDG" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00902 "KEGG DRUG"
xref: Beilstein:7083099 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08095 "KEGG COMPOUND"
xref: ChemIDplus:139110-80-8 "CAS Registry Number"
xref: KEGG COMPOUND:139110-80-8 "CAS Registry Number"
xref: Patent:US5360817 "Patent"
xref: DrugBank:DB00558 "DrugBank"
xref: Patent:WO9116320 "Patent"
xref: MSDchem:ZMR "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "tegaserod" RELATED INN [ChemIDplus:]
synonym: "tegaserod" RELATED INN [ChEBI:]
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" EXACT INN [ChEBI:]
synonym: "C16H23N5O" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCCNC(=N)N\\N=C\\C1CNc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h17-18,21H/b17-16?,20-11+" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIRCVWRUKQVUOZ-UYGHBORGDM" EXACT InChIKey [ChEBI:]
xref: Patent:EP505322 "Patent"
xref: Patent:US5510353 "Patent"
xref: DrugBank:DB01079 "DrugBank"
xref: KEGG DRUG:D06056 "KEGG DRUG"
xref: ChemIDplus:145158-71-0 "CAS Registry Number"
is_a: CHEBI:24436
relationship: has_role CHEBI:35941
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" EXACT INN [ChemIDplus:]
synonym: "2-aminoguanidine" EXACT [ChEBI:]
synonym: "Guanyl hydrazine" EXACT [ChemIDplus:]
synonym: "AMINOGUANIDINE" EXACT [MSDchem:]
synonym: "2-azanylguanidine" EXACT [ChEBI:]
synonym: "AG" EXACT [ChEBI:]
synonym: "Imino semicarbazide" EXACT [ChemIDplus:]
synonym: "Monoaminoguanidine" EXACT [ChemIDplus:]
synonym: "aminoguanidine" EXACT [ChEMBL:]
synonym: "hydrazinecarboximidamide" RELATED [ChEMBL:]
synonym: "CH6N4" RELATED FORMULA [ChEBI:]
synonym: "NNC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)/f/h2,5H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAMNKKUPIHEESI-FKMIFAIOCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79-17-4 "CAS Registry Number"
xref: Beilstein:741921 "Beilstein Registry Number"
xref: MSDchem:AGU "MSDchem"
xref: CiteXplore:10848923 "PubMed citation"
is_a: CHEBI:24436
relationship: has_role CHEBI:38623

[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" EXACT [ChEBI:]
synonym: "4-Guanidino-benzoic acid" EXACT [ChEMBL:]
synonym: "4-carbamimidamidobenzoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9N3O2" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)Nc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)/f/h9,11-12H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXTSBZBQQRIYCU-GXOSLYBDCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2369015 "Beilstein Registry Number"
xref: ChemIDplus:16060-65-4 "CAS Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
xref: MSDchem:GBS "MSDchem"
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
relationship: has_role CHEBI:35526

[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" EXACT [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)" EXACT [ChemIDplus:]
synonym: "alexidina" EXACT INN [ChemIDplus:]
synonym: "alexidinum" EXACT INN [ChemIDplus:]
synonym: "C26H56N10" RELATED FORMULA [ChEBI:]
synonym: "CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27-36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFVVNPBBFUSSHL-UEYFBWOLCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2404807 "Beilstein Registry Number"
xref: ChemIDplus:22573-93-9 "CAS Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
is_a: CHEBI:53662
relationship: has_role CHEBI:33282

[Term]
id: CHEBI:8455
name: proguanil
def: "A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms." []
synonym: "Chloroguanide" EXACT [KEGG COMPOUND:]
synonym: "proguanil" RELATED INN [ChemIDplus:]
synonym: "N-(4-Chlorophenyl)-N'-(isopropyl)-imidodicarbonimidic diamide" EXACT [KEGG COMPOUND:]
synonym: "proguanilum" EXACT INN [ChemIDplus:]
synonym: "Chlorguanide" EXACT [ChemIDplus:]
synonym: "1-(p-chlorophenyl)-5-isopropylbiguanide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSOLNOMRVKKSON-FLTHVXQUCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:500-92-5 "CAS Registry Number"
xref: KEGG COMPOUND:500-92-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07631 "KEGG COMPOUND"
xref: Beilstein:2811599 "Beilstein Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
is_a: CHEBI:53662
relationship: has_role CHEBI:38068
relationship: has_role CHEBI:35442
relationship: has_role CHEBI:35820
is_a: CHEBI:36683

[Term]
id: CHEBI:32877
name: primary amine
alt_id: CHEBI:8407
alt_id: CHEBI:26265
alt_id: CHEBI:26263
alt_id: CHEBI:8409
def: "A compound formally derived from ammonia by replacing one hydrogen atom by a hydrocarbyl group." []
synonym: "primaeres Amin" EXACT [ChEBI:]
synonym: "R-NH2" EXACT [IUPAC:]
synonym: "primary amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Primary amine" EXACT [KEGG COMPOUND:]
synonym: "Primary monoamine" EXACT [KEGG COMPOUND:]
synonym: "H2NR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00893 "KEGG COMPOUND"
xref: KEGG COMPOUND:C02580 "KEGG COMPOUND"
is_a: CHEBI:50994
is_a: CHEBI:32952

[Term]
id: CHEBI:17062
name: primary aliphatic amine
alt_id: CHEBI:8749
alt_id: CHEBI:13431
synonym: "RCH2NH2" EXACT [ChEBI:]
synonym: "primary aliphatic amines" EXACT [ChEBI:]
synonym: "RCH2NH2" EXACT [KEGG COMPOUND:]
synonym: "aliphatic amine" EXACT [UniProt:]
synonym: "CH4NR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00375 "KEGG COMPOUND"
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
alt_id: CHEBI:113397
def: "A two-carbon primary aliphatic amine." []
synonym: "aminoethane" EXACT [NIST Chemistry WebBook:]
synonym: "1-aminoethane" EXACT [NIST Chemistry WebBook:]
synonym: "ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylamine" EXACT [UniProt:]
synonym: "Ethylamine" EXACT [KEGG COMPOUND:]
synonym: "ETHANAMINE" EXACT [MSDchem:]
synonym: "C2H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7N/c1-2-3/h2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUSNBJAOOMFDIB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75-04-7 "CAS Registry Number"
xref: Gmelin:897 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-04-7 "CAS Registry Number"
xref: Beilstein:505933 "Beilstein Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: KEGG COMPOUND:C00797 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-04-7 "CAS Registry Number"
xref: MSDchem:NEH "MSDchem"
is_a: CHEBI:17062

[Term]
id: CHEBI:22502
name: 2-aminoethyl group
synonym: "2-aminoethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminoethyl group" EXACT [ChEBI:]
synonym: "C2H6N" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:37807
relationship: is_substituent_group_from CHEBI:15862
is_a: CHEBI:24433

[Term]
id: CHEBI:39505
name: 1-(1-phenylcyclopentyl)methylamine
alt_id: CHEBI:441885
def: "A cyclopentane that has formula C12H17N." []
synonym: "1-METHYLAMINE-1-BENZYL-CYCLOPENTANE" EXACT [MSDchem:]
synonym: "1-Phenylcyclopentanemethylamine" EXACT [ChemIDplus:]
synonym: "1-(1-phenylcyclopentyl)methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H17N" RELATED FORMULA [MSDchem:]
synonym: "NCC1(CCCC1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJWOFBVBNFLWLP-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17511-89-6 "CAS Registry Number"
xref: Beilstein:2936636 "Beilstein Registry Number"
xref: MSDchem:007 "MSDchem"
is_a: CHEBI:17062
is_a: CHEBI:23493

[Term]
id: CHEBI:2618
name: amantadine
alt_id: CHEBI:127647
def: "An adamantane that has formula C10H17N." []
synonym: "Amantadine" EXACT [KEGG COMPOUND:]
synonym: "Aminoadamantane" EXACT [DrugBank:]
synonym: "amantadinum" EXACT INN [ChemIDplus:]
synonym: "amantadina" EXACT INN [ChemIDplus:]
synonym: "Virosol" EXACT BRAND_NAME [ChemIDplus:]
synonym: "1-aminoadamantane" EXACT [ChEBI:]
synonym: "tricyclo[3.3.1.1(3,7)]decan-1-ylamine" EXACT [IUPAC:]
synonym: "Amantidine" EXACT [DrugBank:]
synonym: "1-adamantylamine" EXACT [ChEBI:]
synonym: "tricyclo[3.3.1.1(3,7)]decan-1-amine" EXACT [NIST Chemistry WebBook:]
synonym: "tricyclo[3.3.1.1(3,7)]decane-1-amine" EXACT [NIST Chemistry WebBook:]
synonym: "amantadine" RELATED INN [ChemIDplus:]
synonym: "1-adamantanamine" EXACT [NIST Chemistry WebBook:]
synonym: "Viregyt" EXACT BRAND_NAME [ChemIDplus:]
synonym: "adamantan-1-ylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC12CC3CC(CC(C3)C1)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKNWSYNQZKUICI-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2204333 "Beilstein Registry Number"
xref: ChemIDplus:768-94-5 "CAS Registry Number"
xref: KEGG DRUG:D07441 "KEGG DRUG"
xref: DrugBank:DB00915 "DrugBank"
xref: Gmelin:27066 "Gmelin Registry Number"
xref: KEGG COMPOUND:768-94-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06818 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:768-94-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:40519
relationship: is_conjugate_base_of CHEBI:48320
is_a: CHEBI:17062
relationship: has_role CHEBI:36044
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:48560
relationship: has_role CHEBI:35480
is_a: CHEBI:51339

[Term]
id: CHEBI:34660
name: cyclopropylamine
synonym: "NC1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7N/c4-3-1-2-3/h3H,1-2,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTJDQJBWANPRPF-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17062

[Term]
id: CHEBI:15773
name: cyclohexylamine
alt_id: CHEBI:4017
alt_id: CHEBI:14054
alt_id: CHEBI:23485
def: "A primary aliphatic amine that has formula C6H13N." []
synonym: "cyclohexanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexylamine" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexanamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAFZNILMFXTMIY-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00571 "KEGG COMPOUND"
xref: KEGG COMPOUND:108-91-8 "CAS Registry Number"
xref: ChEBI:c0690 "UM-BBD compID"
is_a: CHEBI:17062

[Term]
id: CHEBI:43799
name: butan-1-amine
alt_id: CHEBI:113361
def: "A primary aliphatic amine that has formula C4H11N." []
synonym: "n-butylamine" EXACT [ChemIDplus:]
synonym: "n-C4H9NH2" EXACT [NIST Chemistry WebBook:]
synonym: "mono-n-butylamine" EXACT [ChemIDplus:]
synonym: "butanamine" EXACT [NIST Chemistry WebBook:]
synonym: "n-Butylamin" EXACT [ChemIDplus:]
synonym: "monobutylamine" EXACT [NIST Chemistry WebBook:]
synonym: "1-butylamine" EXACT [NIST Chemistry WebBook:]
synonym: "butylamine" EXACT [ChemIDplus:]
synonym: "1-butanamine" EXACT [NIST Chemistry WebBook:]
synonym: "1-aminobutane" EXACT [ChemIDplus:]
synonym: "BUTYLAMINE" EXACT [MSDchem:]
synonym: "1-Aminobutan" EXACT [ChemIDplus:]
synonym: "butan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H11N" RELATED FORMULA [ChEBI:]
synonym: "CCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQABUPZFAYXKJW-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:LYT "MSDchem"
xref: Gmelin:1784 "Gmelin Registry Number"
xref: ChemIDplus:109-73-9 "CAS Registry Number"
xref: Beilstein:605269 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:109-73-9 "CAS Registry Number"
is_a: CHEBI:17062

[Term]
id: CHEBI:50339
name: 4-aminobutyl group
synonym: "lysine side-chain" EXACT [ChEBI:]
synonym: "4-aminobutyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325
relationship: is_substituent_group_from CHEBI:43799

[Term]
id: CHEBI:44639
name: tert-butylamine
alt_id: CHEBI:113395
def: "A primary aliphatic amine that has formula C4H11N." []
synonym: "TERTIARY-BUTYLAMINE" EXACT [MSDchem:]
synonym: "Trimethylaminomethane" EXACT [ChemIDplus:]
synonym: "2-methylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-Dimethylethanamine" EXACT [ChemIDplus:]
synonym: "2-Methyl-2-propanamine" EXACT [ChemIDplus:]
synonym: "1,1-Dimethylethylamine" EXACT [ChemIDplus:]
synonym: "Erbumine" EXACT [ChemIDplus:]
synonym: "2-Methyl-2-propylamine" EXACT [NIST Chemistry WebBook:]
synonym: "t-Butylamine" EXACT [ChemIDplus:]
synonym: "C4H11N" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11N/c1-4(2,3)5/h5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBRBMKDOPFTVDT-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1867 "Gmelin Registry Number"
xref: ChemIDplus:75-64-9 "CAS Registry Number"
xref: MSDchem:NTB "MSDchem"
xref: Beilstein:605267 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-64-9 "CAS Registry Number"
is_a: CHEBI:17062

[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
alt_id: CHEBI:122324
def: "A phenylethylamine that has formula C8H11N." []
synonym: "alpha-aminoethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Phenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "alpha-Methylbenzylamine" EXACT [KEGG COMPOUND:]
synonym: "1-Phenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-amino-1-phenylethane" EXACT [ChemIDplus:]
synonym: "alpha-methylbenzenemethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "1-phenethylamine" EXACT [ChemIDplus:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQEUFEKYXDPUSK-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:26723 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02455 "KEGG COMPOUND"
xref: ChemIDplus:618-36-0 "CAS Registry Number"
xref: Beilstein:636127 "Beilstein Registry Number"
xref: KEGG COMPOUND:98-84-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:98-84-0 "CAS Registry Number"
xref: KEGG COMPOUND:618-36-0 "CAS Registry Number"
is_a: CHEBI:50048

[Term]
id: CHEBI:35321
name: (1S)-1-phenylethanamine
alt_id: CHEBI:123058
def: "A 1-phenylethylamine that has formula C8H11N." []
synonym: "L-alpha-methylbenzylamine" EXACT [ChemIDplus:]
synonym: "(S)-alpha-methylbenzenemethanamine" EXACT [ChemIDplus:]
synonym: "L-(-)-alpha-phenylethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(-)-alpha-methylbenzylamine" EXACT [NIST Chemistry WebBook:]
synonym: "(alphaS)-alpha-methylbenzenemethanamine" EXACT [ChemIDplus:]
synonym: "(-)-alpha-phenethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "L-(-)-1-phenylethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "L(-)-alpha-methylbenzylamine" EXACT [NIST Chemistry WebBook:]
synonym: "(1S)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQEUFEKYXDPUSK-ZETCQYMHBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2204907 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2627-86-3 "CAS Registry Number"
xref: Gmelin:2893 "Gmelin Registry Number"
xref: ChemIDplus:2627-86-3 "CAS Registry Number"
is_a: CHEBI:670
relationship: is_enantiomer_of CHEBI:35322

[Term]
id: CHEBI:35322
name: (1R)-1-phenylethanamine
alt_id: CHEBI:122882
def: "A 1-phenylethylamine that has formula C8H11N." []
synonym: "(alphaR)-alpha-methylbenzenemethanamine" EXACT [ChemIDplus:]
synonym: "(R)-alpha-methylbenzenemethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "(1R)-1-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-alpha-methylbenzylamine" EXACT [ChemIDplus:]
synonym: "C8H11N" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQEUFEKYXDPUSK-SSDOTTSWBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2410916 "Beilstein Registry Number"
xref: Gmelin:2894 "Gmelin Registry Number"
xref: ChemIDplus:3886-69-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:3886-69-9 "CAS Registry Number"
is_a: CHEBI:670
relationship: is_enantiomer_of CHEBI:35321

[Term]
id: CHEBI:18397
name: 2-phenylethylamine
alt_id: CHEBI:14782
alt_id: CHEBI:8063
alt_id: CHEBI:25965
alt_id: CHEBI:123056
def: "A phenylethylamine having the phenyl substituent at the 2-position." []
synonym: "beta-aminoethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "beta-phenethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "benzeneethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylethylamine" RELATED [UniProt:]
synonym: "beta-Phenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "2-Phenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "Phenethylamine" EXACT [KEGG COMPOUND:]
synonym: "Phenylethylamine" EXACT [KEGG COMPOUND:]
synonym: "C8H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHHGXPLMPWCGHP-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:507488 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:64-04-0 "CAS Registry Number"
xref: Gmelin:50120 "Gmelin Registry Number"
xref: ChemIDplus:64-04-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05332 "KEGG COMPOUND"
xref: KEGG COMPOUND:64-04-0 "CAS Registry Number"
is_a: CHEBI:50048

[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" EXACT [ChemIDplus:]
synonym: "Homoveratrylamine" EXACT [ChemIDplus:]
synonym: "3,4-Dimethoxydopamine" EXACT [ChemIDplus:]
synonym: "Dimethoxyphenylethylamine" EXACT [ChemIDplus:]
synonym: "2-(3,4-Dimethoxy-phenyl)-ethylamine" EXACT [ChEMBL:]
synonym: "beta-(3,4-Dimethyoxyphenyl)ethylamine" EXACT [ChemIDplus:]
synonym: "DIMPEA" EXACT [ChemIDplus:]
synonym: "3,4-Dimethoxy-beta-phenylethylamine" EXACT [ChemIDplus:]
synonym: "3,4-Dimethoxybenzeneethanamine" EXACT [ChemIDplus:]
synonym: "3,4-Di-O-methyldopamine" EXACT [ChemIDplus:]
synonym: "DMPEA" EXACT [ChemIDplus:]
synonym: "Dopamine dimethyl ether" EXACT [ChemIDplus:]
synonym: "2-(3,4-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethoxydopamine" EXACT [ChemIDplus:]
synonym: "Dimethylmescaline" EXACT [ChemIDplus:]
synonym: "3,4-Dimethoxyphenethylamine" EXACT [ChemIDplus:]
synonym: "C10H15NO2" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCN)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANOUKFYBOAKOIR-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:432812 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:120-20-7 "CAS Registry Number"
xref: Beilstein:474393 "Beilstein Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: ChemIDplus:120-20-7 "CAS Registry Number"
xref: CiteXplore:8911701 "PubMed citation"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Homoanisylamine" EXACT [ChEBI:]
synonym: "4-Methoxy-beta-phenylethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "O-Methyltyramine" EXACT [ChemIDplus:]
synonym: "4-Methoxy-2-phenethylamine" EXACT [ChemIDplus:]
synonym: "p-Methoxyphenethylamine" EXACT [ChemIDplus:]
synonym: "p-Methoxyphenylethylamine" EXACT [ChemIDplus:]
synonym: "2-(4-Methoxyphenyl)ethylamine" EXACT [ChemIDplus:]
synonym: "2-(p-Methoxyphenyl)ethylamine" EXACT [ChemIDplus:]
synonym: "4-Methoxybenzeneethanamine" EXACT [ChemIDplus:]
synonym: "2-(4-Methoxyphenyl)ethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(4-methoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methoxyphenethylamine" EXACT [ChemIDplus:]
synonym: "C9H13NO" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCN)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTPVSOCPYWDIFU-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-81-2 "CAS Registry Number"
xref: Beilstein:508967 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:55-81-2 "CAS Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: Gmelin:2093996 "Gmelin Registry Number"
is_a: CHEBI:32877
relationship: has_parent_hydride CHEBI:18397

[Term]
id: CHEBI:40538
name: benzylamine
alt_id: CHEBI:111694
def: "A primary amine compound having benzyl as the N-substituent." []
synonym: "(phenylmethyl)amine" EXACT [ChemIDplus:]
synonym: "BENZYLAMINE" EXACT [MSDchem:]
synonym: "Benzenemethanamine" EXACT [KEGG COMPOUND:]
synonym: "(aminomethyl)benzene" EXACT [ChemIDplus:]
synonym: "omega-aminotoluene" EXACT [NIST Chemistry WebBook:]
synonym: "1-phenylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-aminotoluene" EXACT [NIST Chemistry WebBook:]
synonym: "benzylamine" EXACT [UniProt:]
synonym: "N-benzylamine" EXACT [NIST Chemistry WebBook:]
synonym: "monobenzylamine" EXACT [ChemIDplus:]
synonym: "C7H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGQKYBSKWIADBV-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15562 "KEGG COMPOUND"
xref: Beilstein:741984 "Beilstein Registry Number"
xref: Gmelin:49783 "Gmelin Registry Number"
xref: ChemIDplus:100-46-9 "CAS Registry Number"
xref: CiteXplore:12569987 "PubMed citation"
xref: MSDchem:ABN "MSDchem"
xref: KEGG COMPOUND:100-46-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-46-9 "CAS Registry Number"
is_a: CHEBI:32877

[Term]
id: CHEBI:50471
name: primary arylamine
is_a: CHEBI:32877

[Term]
id: CHEBI:50448
name: naphthylamine
synonym: "naftilamina" EXACT [ChEBI:]
synonym: "Aminonaphthalin" EXACT [ChEBI:]
synonym: "naphthalenamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Naphthylamin" EXACT [ChEBI:]
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
alt_id: CHEBI:128609
def: "A naphthylamine that has formula C10H9N." []
synonym: "naphthalen-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "BNA" EXACT [ChemIDplus:]
synonym: "2-Naphthylamin" EXACT [ChemIDplus:]
synonym: "beta-Naphthylamin" EXACT [NIST Chemistry WebBook:]
synonym: "2-naftilamina" EXACT [ChEBI:]
synonym: "6-naphthylamine" EXACT [ChemIDplus:]
synonym: "beta-naphthylamine" EXACT [NIST Chemistry WebBook:]
synonym: "beta-naftilamina" EXACT [NIST Chemistry WebBook:]
synonym: "2-Naphthylamine" EXACT [KEGG COMPOUND:]
synonym: "2-Naphthalenamine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminonaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBIJLHTVPXGSAM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:606264 "Beilstein Registry Number"
xref: Gmelin:165176 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:91-59-8 "CAS Registry Number"
xref: ChemIDplus:91-59-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02227 "KEGG COMPOUND"
xref: KEGG COMPOUND:91-59-8 "CAS Registry Number"
is_a: CHEBI:50448

[Term]
id: CHEBI:50450
name: 1-naphthylamine
alt_id: CHEBI:190130
alt_id: CHEBI:34098
alt_id: CHEBI:50449
def: "A naphthylamine that has formula C10H9N." []
synonym: "1-Naphthylamine" EXACT [KEGG COMPOUND:]
synonym: "1-naphthalenamine" EXACT [NIST Chemistry WebBook:]
synonym: "1-naftilamina" EXACT [ChemIDplus:]
synonym: "alpha-naphthylamine" EXACT [NIST Chemistry WebBook:]
synonym: "naphthalen-1-ylamine" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-aminonaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "naphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-aminonaphthalene" EXACT [ChemIDplus:]
synonym: "1-Naphthylamin" EXACT [ChemIDplus:]
synonym: "1-naphthalamine" EXACT [ChemIDplus:]
synonym: "C10H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUFPHBVGCFYCNW-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14790 "KEGG COMPOUND"
xref: KEGG COMPOUND:134-32-7 "CAS Registry Number"
xref: ChemIDplus:134-32-7 "CAS Registry Number"
xref: Beilstein:386133 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:134-32-7 "CAS Registry Number"
xref: Gmelin:165496 "Gmelin Registry Number"
is_a: CHEBI:50448

[Term]
id: CHEBI:34871
name: N-hydroxynaphthalen-1-amine
alt_id: CHEBI:234097
def: "A N-substituted amine that has formula C10H9NO." []
synonym: "N-1-naphthylhydroxylamine" EXACT [ChemIDplus:]
synonym: "N-hydroxynaphthalen-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-1-naphthylamine" EXACT [ChemIDplus:]
synonym: "1-hydroxyaminonaphthalene" EXACT [ChemIDplus:]
synonym: "alpha-naphthylhydroxylamine" EXACT [ChemIDplus:]
synonym: "1-Naphthylhydroxylamine" EXACT [KEGG COMPOUND:]
synonym: "N-hydroxy-1-naphthalenamine" EXACT [ChemIDplus:]
synonym: "N-Hydroxy-1-aminonaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ONc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO/c12-11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWFINLADSFPMHF-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2638939 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14789 "KEGG COMPOUND"
xref: KEGG COMPOUND:607-30-7 "CAS Registry Number"
xref: ChemIDplus:607-30-7 "CAS Registry Number"
is_a: CHEBI:35323
relationship: has_functional_parent CHEBI:50450

[Term]
id: CHEBI:47800
name: anthracenamine
synonym: "anthracenamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:62813-37-0 "CAS Registry Number"
is_a: CHEBI:47801
is_a: CHEBI:50471

[Term]
id: CHEBI:34260
name: anthracen-2-amine
alt_id: CHEBI:234383
def: "An anthracenamine that has formula C14H11N." []
synonym: "anthracen-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Aminoanthracene" EXACT [KEGG COMPOUND:]
synonym: "2-anthracenamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-anthrylamine" EXACT [ChemIDplus:]
synonym: "2-Anthramine" EXACT [KEGG COMPOUND:]
synonym: "beta-aminoanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "2-anthracylamine" EXACT [ChemIDplus:]
synonym: "C14H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc2cc3ccccc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCSBALJAGZKWFF-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14417 "KEGG COMPOUND"
xref: ChemIDplus:2209414 "Beilstein Registry Number"
xref: Gmelin:1912207 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:613-13-8 "CAS Registry Number"
xref: ChemIDplus:613-13-8 "CAS Registry Number"
xref: KEGG COMPOUND:613-13-8 "CAS Registry Number"
is_a: CHEBI:47800

[Term]
id: CHEBI:40678
name: anthracen-1-amine
alt_id: CHEBI:234221
def: "An anthracenamine that has formula C14H11N." []
synonym: "1-anthracenamine" EXACT [NIST Chemistry WebBook:]
synonym: "1-anthrylamine" EXACT [ChemIDplus:]
synonym: "1-aminoanthracene" EXACT [ChemIDplus:]
synonym: "anthracen-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-anthramine" EXACT [NIST Chemistry WebBook:]
synonym: "1-anthracylamine" EXACT [ChemIDplus:]
synonym: "ANTHRACEN-1-YLAMINE" EXACT [MSDchem:]
synonym: "alpha-aminoanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc2cc3ccccc3cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUENFNPLGJCNRB-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:610-49-1 "CAS Registry Number"
xref: ChemIDplus:2209406 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:610-49-1 "CAS Registry Number"
xref: MSDchem:ANC "MSDchem"
xref: Gmelin:676719 "Gmelin Registry Number"
is_a: CHEBI:47800

[Term]
id: CHEBI:50472
name: anthracen-9-amine
alt_id: CHEBI:234220
def: "An anthracenamine that has formula C14H11N." []
synonym: "anthracen-9-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-aminoanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "9-anthramine" EXACT [ChemIDplus:]
synonym: "10-anthracylamine" EXACT [ChemIDplus:]
synonym: "9-anthracenamine" EXACT [ChemIDplus:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "Nc1c2ccccc2cc3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHNICELDCMPPDE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:779-03-3 "CAS Registry Number"
xref: ChemIDplus:2209405 "Beilstein Registry Number"
xref: ChemIDplus:779-03-3 "CAS Registry Number"
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:233055
alt_id: CHEBI:40368
alt_id: CHEBI:50474
def: "A phenanthrenamine that has formula C14H11N." []
synonym: "phenanthren-9-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-AMINOPHENANTHRENE" EXACT [MSDchem:]
synonym: "9-aminophenanthrene" EXACT [NIST Chemistry WebBook:]
synonym: "9-phenanthrenamine" EXACT [NIST Chemistry WebBook:]
synonym: "9-phenanthrylamine" EXACT [NIST Chemistry WebBook:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc2ccccc2c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11N/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIHQWOBUUIPWAN-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:947-73-9 "CAS Registry Number"
xref: ChemIDplus:2209422 "Beilstein Registry Number"
xref: MSDchem:9AP "MSDchem"
xref: NIST Chemistry WebBook:947-73-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "1,4-dimethylphenylene-2,5-diamine" EXACT [ChEBI:]
synonym: "2,5-dimethyl-1,4-benzoquinonediamine" EXACT [ChEBI:]
synonym: "2,5-dimethylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Amino-2,5-dimethylaniline" EXACT [ChemIDplus:]
synonym: "C8H12N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(N)c(C)cc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12N2/c1-5-3-8(10)6(2)4-7(5)9/h3-4H,9-10H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWAPJIHJXDYDPW-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2802422 "Beilstein Registry Number"
xref: ChemIDplus:6393-01-7 "CAS Registry Number"
xref: CiteXplore:19469519 "PubMed citation"
is_a: CHEBI:50471
relationship: has_parent_hydride CHEBI:27417

[Term]
id: CHEBI:8080
name: phentermine
alt_id: CHEBI:553532
alt_id: CHEBI:589950
def: "A primary amine that has formula C10H15N." []
synonym: "fentermina" EXACT INN [ChemIDplus:]
synonym: "2-methyl-1-phenylpropan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha-Dimethylphenethylamine" EXACT [KEGG COMPOUND:]
synonym: "phenterminum" EXACT INN [ChemIDplus:]
synonym: "phentermine" RELATED INN [ChemIDplus:]
synonym: "C10H15N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(N)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHHVAGZRUROJKS-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:122-09-8 "CAS Registry Number"
xref: DrugBank:DB00191 "DrugBank"
xref: Patent:US2408345 "Patent"
xref: Beilstein:0970319 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07438 "KEGG COMPOUND"
xref: KEGG DRUG:D05458 "KEGG DRUG"
xref: Patent:US2590079 "Patent"
relationship: has_role CHEBI:48560
relationship: has_role CHEBI:37962
relationship: has_role CHEBI:35524
relationship: has_role CHEBI:50507
is_a: CHEBI:32877
relationship: is_conjugate_base_of CHEBI:50508

[Term]
id: CHEBI:51032
name: epinastine
alt_id: CHEBI:252610
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=NCC2N1c3ccccc3Cc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHWZLSFABNNENI-HVXXBKQBCN" EXACT InChIKey [ChEBI:]
xref: Patent:GB2071095 "Patent"
xref: KEGG DRUG:D07900 "KEGG DRUG"
xref: DrugBank:DB00751 "DrugBank"
xref: Patent:US4313931 "Patent"
xref: Beilstein:3593307 "Beilstein Registry Number"
is_a: CHEBI:39305
is_a: CHEBI:32877
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:37956

[Term]
id: CHEBI:51035
name: R-epinastine
def: "An epinastine that has formula C16H15N3." []
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)N1c3ccccc3Cc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHWZLSFABNNENI-VYPJTYGQDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4354563 "Beilstein Registry Number"
xref: DrugBank:DB00751 "DrugBank"
is_a: CHEBI:51032
relationship: is_enantiomer_of CHEBI:51036

[Term]
id: CHEBI:51036
name: S-epinastine
def: "An epinastine that has formula C16H15N3." []
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)N1c3ccccc3Cc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHWZLSFABNNENI-QFHCNKCLDE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00751 "DrugBank"
xref: Beilstein:4354564 "Beilstein Registry Number"
is_a: CHEBI:51032
relationship: is_enantiomer_of CHEBI:51035

[Term]
id: CHEBI:9445
name: terazosin
alt_id: CHEBI:123093
def: "A primary amine that has formula C19H25N5O4." []
synonym: "Terazosin" EXACT [KEGG COMPOUND:]
synonym: "terazosine" EXACT INN [WHO MedNet:]
synonym: "terazosina" EXACT INN [WHO MedNet:]
synonym: "Terazosine" EXACT [KEGG COMPOUND:]
synonym: "terazosin" RELATED INN [WHO MedNet:]
synonym: "terazosinum" EXACT INN [WHO MedNet:]
synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-((tetrahydro-2-furanyl)carbonyl)piperazine" EXACT [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)N3CCN(CC3)C(=O)C4CCCO4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCKUSRYTPJJLNI-HPHMPNDVCS" EXACT InChIKey [ChEBI:]
xref: Patent:US4026894 "Patent"
xref: DrugBank:DB01162 "DrugBank"
xref: KEGG COMPOUND:C07127 "KEGG COMPOUND"
xref: Beilstein:719452 "Beilstein Registry Number"
xref: Patent:DE2831112 "Patent"
xref: Patent:DE2646186 "Patent"
xref: ChemIDplus:63590-64-7 "CAS Registry Number"
xref: Patent:US4251532 "Patent"
is_a: CHEBI:32877
is_a: CHEBI:38530
is_a: CHEBI:26144
is_a: CHEBI:24129
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37890

[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" EXACT [ChemIDplus:]
synonym: "4-(Aminomethyl)-1,8-octanediamine" EXACT [ChemIDplus:]
synonym: "4-aminomethyl-1,8-octanediamine" EXACT [ChEBI:]
synonym: "1,8-Diamino-4-aminomethyloctane" EXACT [ChemIDplus:]
synonym: "Triaminononane" EXACT [ChemIDplus:]
synonym: "C9H23N3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCC(CN)CCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H23N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-8,10-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMJBXEZHJUYJQY-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1572-55-0 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: Beilstein:3029083 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "NCC[*]" EXACT 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" EXACT [ChemIDplus:]
synonym: "2-(4-bromo-2,5-dimethoxyphenyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Bromo-2,5-dimethoxyphenylethylamine" EXACT [ChemIDplus:]
synonym: "4-Bromo-2,5-dimethoxyphenethylamine" EXACT [ChemIDplus:]
synonym: "C10H14BrNO2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CCN)c(OC)cc1Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMHOBZXQZVXHBM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4863873 "Beilstein Registry Number"
xref: ChemIDplus:66142-81-2 "CAS Registry Number"
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" EXACT INN [ChemIDplus:]
synonym: "1H-pyrazole-3-ethanamine" EXACT [ChEBI:]
synonym: "betazole" RELATED INN [ChemIDplus:]
synonym: "2-(1H-pyrazol-3-yl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "betazolum" EXACT INN [ChemIDplus:]
synonym: "2-(3-pyrazolyl)ethylamine" EXACT [ChemIDplus:]
synonym: "3-(2-aminoethyl)pyrazole" EXACT [ChemIDplus:]
synonym: "ametazole" EXACT [DrugBank:]
synonym: "2-(1H-pyrazol-5-yl)ethanamine" EXACT [IUPAC:]
synonym: "3-(beta-aminoethyl)pyrazole" EXACT [ChEBI:]
synonym: "C5H9N3" RELATED FORMULA [ChEBI:]
synonym: "NCCc1cc[nH]n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXDFEQONERDKSS-QDQILVOLCQ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00272 "DrugBank"
xref: Patent:US2785177 "Patent"
xref: Beilstein:2013 "Beilstein Registry Number"
xref: ChemIDplus:105-20-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:105-20-4 "CAS Registry Number"
relationship: has_role CHEBI:35678
is_a: CHEBI:32877
relationship: has_role CHEBI:33295
is_a: CHEBI:26410
relationship: has_role CHEBI:55324

[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" EXACT [IUPAC:]
synonym: "secondary amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "sekundaeres Amin" EXACT [ChEBI:]
synonym: "Secondary amine" EXACT [KEGG COMPOUND:]
synonym: "HNR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]N([*])[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02324 "KEGG COMPOUND"
is_a: CHEBI:50995
is_a: CHEBI:32952

[Term]
id: CHEBI:35677
name: betahistine
alt_id: CHEBI:132459
def: "An aminoalkylpyridine that has formula C8H12N2." []
synonym: "N-methyl-2-pyridin-2-ylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-[2-(methylamino)ethyl]pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "N-methyl-2-(2-pyridinyl)ethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(beta-methylaminoethyl)pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "N-methyl-2-pyridineethanamine" EXACT [ChemIDplus:]
synonym: "[2-(2-pyridyl)ethyl]methylamine" EXACT [NIST Chemistry WebBook:]
synonym: "C8H12N2" RELATED FORMULA [ChemIDplus:]
synonym: "CNCCc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUQMNUMQCIQDMZ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5638-76-6 "CAS Registry Number"
xref: Beilstein:112294 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:5638-76-6 "CAS Registry Number"
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:35678
is_a: CHEBI:32863
is_a: CHEBI:38198

[Term]
id: CHEBI:2549
name: albuterol
alt_id: CHEBI:134094
def: "A phenylethanolamine that has formula C13H21NO3." []
synonym: "Proventil" EXACT [KEGG DRUG:]
synonym: "4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Salbutamol" EXACT [ChemIDplus:]
synonym: "Albuterol" EXACT [KEGG DRUG:]
synonym: "C13H21NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)(C)NCC(O)c1ccc(O)c(CO)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDAUXUAQIAJITI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18559-94-9 "CAS Registry Number"
xref: KEGG DRUG:18559-94-9 "CAS Registry Number"
xref: KEGG DRUG:D02147 "KEGG DRUG"
is_a: CHEBI:32863
relationship: has_role CHEBI:35523
is_a: CHEBI:25990

[Term]
id: CHEBI:8746
name: (R)-salbutamol
alt_id: CHEBI:211482
def: "An albuterol that has formula C13H21NO3." []
synonym: "Levosalbutamol" EXACT [ChemIDplus:]
synonym: "4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Albuterol" EXACT [ChemIDplus:]
synonym: "(R)-albuterol" EXACT [ChEBI:]
synonym: "(-)-Salbutamol" EXACT [ChemIDplus:]
synonym: "Levalbuterol" EXACT [KEGG COMPOUND:]
synonym: "R-Salbutamol" EXACT [KEGG COMPOUND:]
synonym: "C13H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDAUXUAQIAJITI-LBPRGKRZBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:34391-04-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11770 "KEGG COMPOUND"
xref: ChemIDplus:34391-04-3 "CAS Registry Number"
xref: Beilstein:5741175 "Beilstein Registry Number"
is_a: CHEBI:2549

[Term]
id: CHEBI:49960
name: vandetanib
alt_id: CHEBI:133576
alt_id: CHEBI:49959
alt_id: CHEBI:38942
def: "An aromatic ether that has formula C22H24BrFN4O2." []
synonym: "4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE" EXACT [MSDchem:]
synonym: "vande-tanib" EXACT [ChEBI:]
synonym: "N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zactima" EXACT [ChemIDplus:]
synonym: "ZD6474" EXACT [ChEBI:]
synonym: "C22H24BrFN4O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHTHHESEBZOYNR-LELJVTLKCV" EXACT InChIKey [ChEBI:]
xref: MSDchem:ZD6 "MSDchem"
xref: ChemIDplus:443913-73-3 "CAS Registry Number"
relationship: has_role CHEBI:38637
relationship: has_role CHEBI:35610
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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPTAONFDHQEUMZ-LNNLXFCOCR" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:49960

[Term]
id: CHEBI:4640
name: diphenylamine
alt_id: CHEBI:155991
def: "Aromatic amine containing two phenyl substituents." []
synonym: "(phenylamino)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "N-phenylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-diphenylamine" EXACT [ChemIDplus:]
synonym: "DPA" RELATED [NIST Chemistry WebBook:]
synonym: "N-phenylbenzenamine" EXACT [ChemIDplus:]
synonym: "Diphenylamine" EXACT [KEGG COMPOUND:]
synonym: "C6H5-NH-C6H5" EXACT [IUPAC:]
synonym: "anilinobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMBHHRLKUKUOEG-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:122-39-4 "CAS Registry Number"
xref: Gmelin:67833 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11016 "KEGG COMPOUND"
xref: ChemIDplus:122-39-4 "CAS Registry Number"
xref: CiteXplore:6446435 "PubMed citation"
xref: KEGG COMPOUND:122-39-4 "CAS Registry Number"
xref: Beilstein:508755 "Beilstein Registry Number"
is_a: CHEBI:32863

[Term]
id: CHEBI:38944
name: amoscanate
alt_id: CHEBI:250586
def: "A nitro compound that has formula C13H9N3O2S." []
synonym: "isothiocyanic acid, p-(p-nitroanilino)phenyl ester" EXACT [ChemIDplus:]
synonym: "amoscanatum" EXACT INN [ChemIDplus:]
synonym: "4-isothiocyanato-N-(4-nitrophenyl)benzenamine" EXACT [ChemIDplus:]
synonym: "nithiocyamine" EXACT [ChemIDplus:]
synonym: "4-isothiocyanato-4'-nitrodiphenylamine" EXACT [ChemIDplus:]
synonym: "p-(p-nitroanilino)phenyl isothiocyanate" EXACT [ChemIDplus:]
synonym: "4-(4-Nitroanilino)phenylisothiocyanat" EXACT [ChemIDplus:]
synonym: "4-isothiocyanato-N-(4-nitrophenyl)aniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "amoscanato" EXACT INN [ChemIDplus:]
synonym: "amoscanate" RELATED INN [ChemIDplus:]
synonym: "C13H9N3O2S" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKVNAGXPRSYHLB-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26328-53-0 "CAS Registry Number"
xref: Beilstein:888705 "Beilstein Registry Number"
relationship: has_role CHEBI:38941
relationship: has_functional_parent CHEBI:4640
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" EXACT [ChemIDplus:]
synonym: "4-Aminodiphenylamine" EXACT [ChemIDplus:]
synonym: "N, 4'-Bianiline" EXACT [ChemIDplus:]
synonym: "N-4'-Bianiline" EXACT [ChemIDplus:]
synonym: "N-Phenyl-1,4-benzenediamine" EXACT [ChemIDplus:]
synonym: "N-Phenyl-p-phenylenediamine" EXACT [ChemIDplus:]
synonym: "p-(Phenylamino)aniline" EXACT [ChemIDplus:]
synonym: "N-(4-Aminophenyl)aniline" EXACT [ChemIDplus:]
synonym: "Azosalt R" EXACT [ChemIDplus:]
synonym: "N-Phenyl-1,4-phenylenediamine" EXACT [ChemIDplus:]
synonym: "p-Semidine" EXACT [ChEBI:]
synonym: "Luxan Black R" EXACT [ChemIDplus:]
synonym: "p-Anilinoaniline" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATGUVEKSASEFFO-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:101-54-2 "CAS Registry Number"
xref: Gmelin:241334 "Gmelin Registry Number"
xref: ChemIDplus:101-54-2 "CAS Registry Number"
xref: CiteXplore:9874021 "PubMed citation"
xref: Beilstein:908935 "Beilstein Registry Number"
is_a: CHEBI:32863
relationship: has_functional_parent CHEBI:4640

[Term]
id: CHEBI:8499
name: propranolol
alt_id: CHEBI:101370
def: "A secondary amine that has formula C16H21NO2." []
synonym: "Propanolol" EXACT [NIST Chemistry WebBook:]
synonym: "1-((1-Methylethyl)amino)-3-(1-naphthalenyloxy)-2-propanol" EXACT [ChemIDplus:]
synonym: "Propanalol" EXACT [NIST Chemistry WebBook:]
synonym: "propranolol" RELATED INN [ChemIDplus:]
synonym: "Propranolol" EXACT [KEGG COMPOUND:]
synonym: "1-(isopropylamino)-3-(1-naphthyloxy)propan-2-ol" EXACT [IUPAC:]
synonym: "3-(naphthalen-1-yloxy)-1-(propan-2-ylamino)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Propranolol" EXACT [NIST Chemistry WebBook:]
synonym: "propranolol" RELATED INN [WHO MedNet:]
synonym: "propranololum" EXACT INN [WHO MedNet:]
synonym: "propranololo" EXACT [WHO MedNet:]
synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQHHHDLHHXJYJD-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:525-66-6 "CAS Registry Number"
xref: Beilstein:987417 "Beilstein Registry Number"
xref: KEGG COMPOUND:525-66-6 "CAS Registry Number"
xref: DrugBank:DB00571 "DrugBank"
xref: KEGG COMPOUND:C07407 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:525-66-6 "CAS Registry Number"
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:35474
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35620
relationship: has_functional_parent CHEBI:10319
is_a: CHEBI:32863

[Term]
id: CHEBI:8736
name: (R)-(+)-propranolol
alt_id: CHEBI:110099
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" EXACT [KEGG COMPOUND:]
synonym: "Dexpropranolol" EXACT [KEGG COMPOUND:]
synonym: "dexpropranolol" EXACT INN [WHO MedNet:]
synonym: "(+)-Propranolol" EXACT [ChemIDplus:]
synonym: "2R-Propranolol" EXACT [ChemIDplus:]
synonym: "D-Propranolol" EXACT [ChemIDplus:]
synonym: "dexpropranolol" EXACT INN [ChEBI:]
synonym: "dexpropranololum" EXACT INN [WHO MedNet:]
synonym: "(+)-1-Isopropylamino-3-(1-naphthyloxy)-2-propanol" EXACT [ChemIDplus:]
synonym: "R-(+)-Propranolol" EXACT [KEGG COMPOUND:]
synonym: "Dextropropranolol" EXACT [ChemIDplus:]
synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NC[C@@H](O)COc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQHHHDLHHXJYJD-CQSZACIVBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4140099 "Beilstein Registry Number"
xref: DrugBank:DB00571 "DrugBank"
xref: KEGG COMPOUND:C11193 "KEGG COMPOUND"
xref: KEGG COMPOUND:5051-22-9 "CAS Registry Number"
xref: ChemIDplus:5051-22-9 "CAS Registry Number"
is_a: CHEBI:8499

[Term]
id: CHEBI:399729
name: N-methyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine
alt_id: CHEBI:41755
is_a: CHEBI:24129
is_a: CHEBI:32863
is_a: CHEBI:26421

[Term]
id: CHEBI:48390
name: cinacalcet
def: "A secondary amine that has formula C22H22F3N." []
synonym: "CNC" EXACT [Patent:]
synonym: "Mimpara" RELATED BRAND_NAME [DrugBank:]
synonym: "N-((1R)-1-(Naphthalen-1-yl)ethyl)-3-(3-(trifluoromethyl)phenyl)propan-1-amine" EXACT [ChemIDplus:]
synonym: "Sensipar" RELATED BRAND_NAME [DrugBank:]
synonym: "(R)-alpha-methyl-N-[3-[3-(trifluoromethyl)phenyl]propyl]-1-naphthalenemethane amine" EXACT [Patent:]
synonym: "cinacalcet" RELATED INN [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDHAWDNDOKGFTD-MRXNPFEDBJ" EXACT InChIKey [ChEBI:]
xref: Patent:US2007060645 "Patent"
xref: DrugBank:DB01012 "DrugBank"
xref: KEGG DRUG:D03504 "KEGG DRUG"
xref: ChemIDplus:226256-56-0 "CAS Registry Number"
is_a: CHEBI:25477
is_a: CHEBI:37143
is_a: CHEBI:32863
relationship: has_role CHEBI:48525

[Term]
id: CHEBI:48391
name: cinacalcet hydrochloride
synonym: "CNC-HCl" EXACT [Patent:]
synonym: "Sensipar" RELATED [KEGG DRUG:]
synonym: "N-[(1R)-1-(1-naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SENSIPAR(TM)" EXACT BRAND_NAME [Patent:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QANQWUQOEJZMLL-PKLMIRHRBW" EXACT InChIKey [ChEBI:]
xref: Patent:364782-34-3 "CAS Registry Number"
xref: Patent:US2007060645 "Patent"
xref: ChemIDplus:364782-34-3 "CAS Registry Number"
xref: Beilstein:10219584 "Beilstein Registry Number"
xref: KEGG DRUG:D03505 "KEGG DRUG"
relationship: has_functional_parent CHEBI:48390

[Term]
id: CHEBI:8214
name: pindolol
alt_id: CHEBI:108543
def: "A secondary amine that has formula C14H20N2O2." []
synonym: "Betapindol" EXACT BRAND_NAME [DrugBank:]
synonym: "Blockin L" EXACT BRAND_NAME [DrugBank:]
synonym: "Glauco-Visken" EXACT BRAND_NAME [DrugBank:]
synonym: "pindololum" EXACT INN [ChemIDplus:]
synonym: "pindolol" EXACT [KEGG DRUG:]
synonym: "Visken" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-hydroxy-3-isopropylaminopropoxy)-indole" EXACT [ChemIDplus:]
synonym: "Pinbetol" EXACT BRAND_NAME [DrugBank:]
synonym: "Cardilate" EXACT BRAND_NAME [DrugBank:]
synonym: "Prinodolol" EXACT BRAND_NAME [DrugBank:]
synonym: "Pynastin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Pindolol" EXACT [KEGG COMPOUND:]
synonym: "Decreten" EXACT BRAND_NAME [DrugBank:]
synonym: "Durapindol" EXACT BRAND_NAME [DrugBank:]
synonym: "Pectobloc" EXACT BRAND_NAME [DrugBank:]
synonym: "pindolol" EXACT [IUPHAR:]
synonym: "Blocklin L" EXACT BRAND_NAME [DrugBank:]
synonym: "1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" EXACT [IUPAC:]
synonym: "Carvisken" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Calvisken" EXACT BRAND_NAME [DrugBank:]
synonym: "1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol" EXACT [IUPHAR:]
synonym: "1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol" EXACT [IUPAC:]
synonym: "pindolol" RELATED INN [ChemIDplus:]
synonym: "Blocklin-L" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "C14H20N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1cccc2[nH]ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZQKKSLKJUAGIC-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13523-86-9 "CAS Registry Number"
xref: ChemIDplus:1536506 "Beilstein Registry Number"
xref: Patent:NL6601040 "Patent"
xref: KEGG COMPOUND:C07445 "KEGG COMPOUND"
xref: KEGG COMPOUND:13523-86-9 "CAS Registry Number"
xref: KEGG DRUG:D00513 "KEGG DRUG"
xref: ChemIDplus:13523-86-9 "CAS Registry Number"
xref: DrugBank:DB00960 "DrugBank"
is_a: CHEBI:24828
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:35530
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" EXACT [ChemIDplus:]
synonym: "(2R)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" EXACT [IUPAC:]
synonym: "(2R)-1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-pindolol" EXACT [ChEBI:]
synonym: "(R)-pindolol" EXACT [ChEBI:]
synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZQKKSLKJUAGIC-LLVKDONJBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68374-35-6 "CAS Registry Number"
xref: Beilstein:5747767 "Beilstein Registry Number"
xref: Beilstein:5747765 "Beilstein Registry Number"
is_a: CHEBI:8214
relationship: is_enantiomer_of CHEBI:48281

[Term]
id: CHEBI:48281
name: (S)-(-)-pindolol
alt_id: CHEBI:290074
def: "A pindolol that has formula C14H20N2O2." []
synonym: "(2S)-1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol" EXACT [IUPAC:]
synonym: "(-)-pindolol" EXACT [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" EXACT [IUPAC:]
synonym: "(S)-pindolol" EXACT [ChEBI:]
synonym: "C14H20N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@H](O)COc1cccc2[nH]ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZQKKSLKJUAGIC-NSHDSACABH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26328-11-0 "CAS Registry Number"
xref: Beilstein:5747766 "Beilstein Registry Number"
xref: Beilstein:5747768 "Beilstein Registry Number"
is_a: CHEBI:8214
relationship: is_enantiomer_of CHEBI:48280

[Term]
id: CHEBI:50981
name: secondary aliphatic amine
synonym: "secondary aliphatic amines" EXACT [ChEBI:]
synonym: "secondary aliphatic amine" EXACT [ChEBI:]
synonym: "[*]CN[*]" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "Methylcyclohexylamine" EXACT [ChemIDplus:]
synonym: "N-Methylcyclohexanamine" EXACT [ChemIDplus:]
synonym: "(Methylamino)cyclohexane" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-cyclohexylamine" EXACT [ChemIDplus:]
synonym: "N-Cyclohexyl-N-methylamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-Cyclohexylmethylamine" EXACT [ChemIDplus:]
synonym: "Cyclohexylmethylamine" EXACT [ChemIDplus:]
synonym: "N-methylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15N" RELATED FORMULA [ChEBI:]
synonym: "CNC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTUVJUMINZSXGF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100-60-7 "CAS Registry Number"
xref: Beilstein:1523664 "Beilstein Registry Number"
xref: Gmelin:363150 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:100-60-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "N-(Methyl) butyl amine" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-butylamine" EXACT [ChemIDplus:]
synonym: "N-methyl-1-butanamine" EXACT [ChemIDplus:]
synonym: "N-Butylmethylamine" EXACT [ChemIDplus:]
synonym: "N-Methyl butylamine" EXACT [ChemIDplus:]
synonym: "Methyl-N-butylamine" EXACT [NIST Chemistry WebBook:]
synonym: "Butylmethylamine" EXACT [ChemIDplus:]
synonym: "N-Methyl-n-butylamine" EXACT [ChemIDplus:]
synonym: "N-Methylbutanamine" EXACT [ChemIDplus:]
synonym: "N-Butyl-N-methylamine" EXACT [ChemIDplus:]
synonym: "C5H13N" RELATED FORMULA [ChEBI:]
synonym: "CCCCNC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCOGKXLOEWLIDC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-68-9 "CAS Registry Number"
xref: Gmelin:82195 "Gmelin Registry Number"
xref: Beilstein:1209231 "Beilstein Registry Number"
xref: ChemIDplus:110-68-9 "CAS Registry Number"
is_a: CHEBI:50981

[Term]
id: CHEBI:51038
name: minaprine
alt_id: CHEBI:133583
def: "A pyridazine that has formula C17H22N4O." []
synonym: "4-Methyl-3-(2-morpholinoethylamino)-6-phenylpyridazin" EXACT [ChemIDplus:]
synonym: "minaprina" EXACT INN [ChEBI:]
synonym: "minaprinum" EXACT 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" EXACT [ChemIDplus:]
synonym: "4-(2-((4-Methyl-6-phenyl-3-pyridazinyl)amino)ethyl)morpholine" EXACT [ChemIDplus:]
synonym: "C17H22N4O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(nnc1NCCN2CCOCC2)-c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDMWSLGGVTVJPG-GPQMBLKYCA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05039 "KEGG DRUG"
xref: Patent:DE2229215 "Patent"
xref: ChemIDplus:25905-77-5 "CAS Registry Number"
xref: Patent:US4169158 "Patent"
xref: DrugBank:DB00805 "DrugBank"
xref: Beilstein:1219740 "Beilstein Registry Number"
is_a: CHEBI:37921
is_a: CHEBI:32863
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:50949
relationship: has_role CHEBI:51039
relationship: has_role CHEBI:38323
is_a: CHEBI:38785

[Term]
id: CHEBI:3175
name: brimonidine
alt_id: CHEBI:162817
def: "A quinoxaline that has formula C11H10BrN5." []
synonym: "Brimonidine" EXACT [KEGG COMPOUND:]
synonym: "Bromoxidine" EXACT [ChemIDplus:]
synonym: "brimonidinum" EXACT INN [WHO MedNet:]
synonym: "5-Bromo-6-(2-imidazolin-2-ylamino)quinoxaline" EXACT [ChemIDplus:]
synonym: "5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "brimonidina" EXACT INN [ChEBI:]
synonym: "brimonidine" RELATED INN [WHO MedNet:]
synonym: "brimonidine" EXACT [ChemIDplus:]
synonym: "C11H10BrN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Brc1c(NC2=NCCN2)ccc3nccnc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYLJNLCSTIOKRM-KJQBJTEXCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:751629 "Beilstein Registry Number"
xref: DrugBank:DB00484 "DrugBank"
xref: Patent:US3890319 "Patent"
xref: KEGG DRUG:D07540 "KEGG DRUG"
xref: ChemIDplus:59803-98-4 "CAS Registry Number"
xref: Patent:DE2309160 "Patent"
xref: KEGG COMPOUND:C07886 "KEGG COMPOUND"
is_a: CHEBI:38771
is_a: CHEBI:32863
is_a: CHEBI:24780
relationship: has_role CHEBI:37886
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:51209
name: pseudoephedrine
alt_id: CHEBI:560183
alt_id: CHEBI:554076
def: "A secondary alcohol that has formula C10H15NO." []
synonym: "pseudoephedrine" RELATED INN [WHO MedNet:]
synonym: "(+)-psi-Ephedrine" EXACT [ChemIDplus:]
synonym: "L-(+)-Pseudoephedrine" EXACT [ChemIDplus:]
synonym: "(+)-(1S,2S)-Pseudoephedrine" EXACT [ChemIDplus:]
synonym: "(+)-threo-Ephedrine" EXACT [ChemIDplus:]
synonym: "Isoephedrine" EXACT [ChemIDplus:]
synonym: "Psi-ephedrine" EXACT [ChemIDplus:]
synonym: "pseudoephedrine" RELATED INN [WHO MedNet:]
synonym: "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-Isoephedrine" EXACT [ChemIDplus:]
synonym: "d-Pseudoephedrine" EXACT [ChemIDplus:]
synonym: "trans-Ephedrine" EXACT [ChemIDplus:]
synonym: "pseudoephedrinum" EXACT INN [WHO MedNet:]
synonym: "L(+)-psi-Ephedrine" EXACT [ChemIDplus:]
synonym: "Psi-ephedrin" EXACT [ChemIDplus:]
synonym: "d-psi-2-Methylamino-1-phenyl-1-propanol" EXACT [ChemIDplus:]
synonym: "pseudoefedrina" EXACT INN [WHO MedNet:]
synonym: "(+)-Pseudoephedrine" EXACT [ChemIDplus:]
synonym: "d-psi-Ephedrine" EXACT [ChemIDplus:]
synonym: "C10H15NO" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H](C)[C@@H](O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWGRBVOPPLSCSI-WCBMZHEXBE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00852 "DrugBank"
xref: ChemIDplus:90-82-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02765 "KEGG COMPOUND"
xref: Beilstein:2414132 "Beilstein Registry Number"
is_a: CHEBI:35681
is_a: CHEBI:32863
relationship: has_role CHEBI:35524
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35523

[Term]
id: CHEBI:100822
name: \{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl\}(propan-2-yl)amine
alt_id: CHEBI:51211
synonym: "CC(C)NCC(O)COc1ccccc1CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAZJSJFMUHDSTF-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32863
is_a: CHEBI:35681
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35530

[Term]
id: CHEBI:3441
name: carvedilol
alt_id: CHEBI:136662
def: "A carbazole that has formula C24H26N2O4." []
synonym: "Carvedilol" EXACT [KEGG COMPOUND:]
synonym: "carvedilolum" EXACT INN [WHO MedNet:]
synonym: "1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "carvedilol" RELATED INN [WHO MedNet:]
synonym: "(+-)-1-(Carbazol-4-yloxy)-3-((2-(o-methoxyphenoxy)ethyl)amino)-2-propanol" EXACT [ChemIDplus:]
synonym: "carvedilol" RELATED INN [ChemIDplus:]
synonym: "carvedilol" RELATED INN [WHO MedNet:]
synonym: "SKF 105517" EXACT [ChemIDplus:]
synonym: "C24H26N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1OCCNCC(O)COc2cccc3[nH]c4ccccc4c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGHNVEJMJSYVRP-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06875 "KEGG COMPOUND"
xref: ChemIDplus:72956-09-3 "CAS Registry Number"
xref: DrugBank:DB01136 "DrugBank"
xref: KEGG DRUG:D00255 "KEGG DRUG"
xref: Patent:DE2815926 "Patent"
xref: Patent:US4503067 "Patent"
xref: Beilstein:1514452 "Beilstein Registry Number"
is_a: CHEBI:48513
is_a: CHEBI:32863
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37890
is_a: CHEBI:35681

[Term]
id: CHEBI:3127
name: bisoprolol
alt_id: CHEBI:127417
def: "A secondary alcohol that has formula C18H31NO4." []
synonym: "(RS)-1-(4-(2-Isopropoxyethoxymethyl)phenoxy)-3-(isopropylamino)-2-propanol" EXACT [ChemIDplus:]
synonym: "bisoprololum" EXACT 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" EXACT [ChemIDplus:]
synonym: "bisoprolol" RELATED INN [ChemIDplus:]
synonym: "C18H31NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHYCDWMUTMEGQY-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00612 "DrugBank"
xref: Patent:BE859425 "Patent"
xref: KEGG DRUG:D02342 "KEGG DRUG"
xref: KEGG COMPOUND:C06852 "KEGG COMPOUND"
xref: Patent:US4258062 "Patent"
xref: ChemIDplus:66722-44-9 "CAS Registry Number"
is_a: CHEBI:35681
is_a: CHEBI:32863
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:38070

[Term]
id: CHEBI:52148
name: benethamine
def: "A secondary amine that has formula C15H17N." []
synonym: "N-Benzylphenethylamine" EXACT [ChemIDplus:]
synonym: "N-(phenylmethyl)benzeneethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-phenethylbenzylamine" EXACT [ChEBI:]
synonym: "N-benzyl-2-phenylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-benzylphenethylamine" EXACT [ChEBI:]
synonym: "N-benzyl-2-phenethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "C15H17N" RELATED FORMULA [ChEBI:]
synonym: "C(Cc1ccccc1)NCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPABQMWFWCMOFV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2105306 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3647-71-0 "CAS Registry Number"
xref: ChemIDplus:3647-71-0 "CAS Registry Number"
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" EXACT [DrugBank:]
synonym: "atomoxetine" RELATED INN [KEGG DRUG:]
synonym: "Tomoxetinum" EXACT [DrugBank:]
synonym: "(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Tomoxetine" EXACT [ChEBI:]
synonym: "C17H21NO" RELATED FORMULA [ChEBI:]
synonym: "CNCC[C@@H](Oc1ccccc1C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHGCDTVCOLNTBX-QGZVFWFLBV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:83015-26-3 "CAS Registry Number"
xref: DrugBank:DB00289 "DrugBank"
xref: Beilstein:4318684 "Beilstein Registry Number"
xref: ChemIDplus:83015-26-3 "CAS Registry Number"
xref: KEGG DRUG:D07473 "KEGG DRUG"
is_a: CHEBI:32863
is_a: CHEBI:35618
relationship: has_role CHEBI:35640
relationship: has_role CHEBI:35469

[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" EXACT [IUPAC:]
synonym: "tertiaeres Amin" EXACT [ChEBI:]
synonym: "tertiary amines" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tertiary amine" EXACT [KEGG COMPOUND:]
synonym: "NR3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]N([*])[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02196 "KEGG COMPOUND"
is_a: CHEBI:50996
is_a: CHEBI:32952

[Term]
id: CHEBI:2666
name: amitriptyline
alt_id: CHEBI:127072
def: "A tricyclic antidepressant that has formula C20H23N." []
synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenzo(a,d)heptalene-Delta(5),gamma-propylamine" EXACT [NIST Chemistry WebBook:]
synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptene" EXACT [NIST Chemistry WebBook:]
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethylpropan-1-amine" EXACT [ChEBI:]
synonym: "5-(3-dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo(a,d)cycloheptatriene" EXACT [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" EXACT [ChemIDplus:]
synonym: "5-(gamma-dimethylaminopropylidene)-5H-dibenzo[a,d][1,4]cycloheptadiene" EXACT [NIST Chemistry WebBook:]
synonym: "10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5H-dibenzo(a,d)cycloheptene" EXACT [NIST Chemistry WebBook:]
synonym: "3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "C20H23N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCC=C1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRMDCWKBEZIMAB-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06824 "KEGG COMPOUND"
xref: ChemIDplus:50-48-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-48-6 "CAS Registry Number"
xref: Beilstein:2217885 "Beilstein Registry Number"
xref: KEGG COMPOUND:50-48-6 "CAS Registry Number"
relationship: has_role CHEBI:35640
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" EXACT [NIST Chemistry WebBook:]
synonym: "tri-n-propylamine" EXACT [ChemIDplus:]
synonym: "propyldi-n-propylamine" EXACT [ChemIDplus:]
synonym: "tripropylamine" EXACT [ChemIDplus:]
synonym: "N,N-dipropylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(n-C3H7)3N" EXACT [NIST Chemistry WebBook:]
synonym: "NPr3" EXACT [ChEBI:]
synonym: "C9H21N" RELATED FORMULA [ChEBI:]
synonym: "CCCN(CCC)CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFTHZRPMJXBUME-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:102-69-2 "CAS Registry Number"
xref: Beilstein:1098331 "Beilstein Registry Number"
xref: Gmelin:101540 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:102-69-2 "CAS Registry Number"
is_a: CHEBI:32876

[Term]
id: CHEBI:38850
name: perfluorotripropylamine
def: "An organofluorine compound that has formula C9F21N." []
synonym: "F-tripropylamine" EXACT [ChEBI:]
synonym: "perfluorotripropylamine" EXACT [ChemIDplus:]
synonym: "Perfluamine" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "heneicosafluorotripropylamine" EXACT [NIST Chemistry WebBook:]
synonym: "FTPA" EXACT [ChEBI:]
synonym: "heptafluoro-N,N-bis(heptafluoropropyl)-1-propanamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAJLKEVKNDUJBG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:586100 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:338-83-0 "CAS Registry Number"
xref: ChemIDplus:338-83-0 "CAS Registry Number"
xref: Beilstein:1813843 "Beilstein Registry Number"
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:38880
relationship: has_role CHEBI:38849

[Term]
id: CHEBI:38905
name: tributylamine
def: "A tertiary amine that has formula C12H27N." []
synonym: "Tri-n-butylamine" EXACT [ChemIDplus:]
synonym: "N,N-dibutylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tris[N-butylamine]" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dibutyl-1-butanamine" EXACT [ChemIDplus:]
synonym: "C12H27N" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCN(CCCC)CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMFACGCPASFAPR-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:102-82-9 "CAS Registry Number"
xref: ChemIDplus:102-82-9 "CAS Registry Number"
xref: Beilstein:1698872 "Beilstein Registry Number"
is_a: CHEBI:32876

[Term]
id: CHEBI:38854
name: perfluorotributylamine
def: "An organofluorine compound that has formula C12F27N." []
synonym: "Tris(nonafluorobutyl)amine" EXACT [ChemIDplus:]
synonym: "Tris(perfluorobutyl)amine" EXACT [ChemIDplus:]
synonym: "N,N,N-Tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amine" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,2,2,3,3,4,4,4-nonafluoro-N,N-bis(nonafluorobutyl)butan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "FTBA" EXACT [ChEBI:]
synonym: "Heptacosafluorotributylamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVZRBWKZFJCCIB-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1813883 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:311-89-7 "CAS Registry Number"
xref: ChemIDplus:311-89-7 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:38905

[Term]
id: CHEBI:35026
name: triethylamine
alt_id: CHEBI:147601
def: "A tertiary amine that has formula C6H15N." []
synonym: "N,N,N-triethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "TEA" RELATED [ChemIDplus:]
synonym: "(diethylamino)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Diethylethanamine" EXACT [KEGG COMPOUND:]
synonym: "TEN" EXACT [ChemIDplus:]
synonym: "(C2H5)3N" EXACT [NIST Chemistry WebBook:]
synonym: "Triethylamin" EXACT [ChEBI:]
synonym: "NEt3" EXACT [IUPAC:]
synonym: "Triethylamine" EXACT [KEGG COMPOUND:]
synonym: "N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triaethylamin" EXACT [ChEBI:]
synonym: "C6H15N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMANZCXQSJIPKH-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:121-44-8 "CAS Registry Number"
xref: Gmelin:2455 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:121-44-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14691 "KEGG COMPOUND"
xref: Beilstein:605283 "Beilstein Registry Number"
xref: ChemIDplus:121-44-8 "CAS Registry Number"
is_a: CHEBI:32876

[Term]
id: CHEBI:39065
name: bicine
relationship: has_role CHEBI:39011
relationship: has_functional_parent CHEBI:35026

[Term]
id: CHEBI:40957
name: N,N-bis(2-hydroxyethyl)glycine
alt_id: CHEBI:39064
alt_id: CHEBI:40950
def: "A Good's buffer substance, pKa = 8.35 at 20 degreeC." []
synonym: "Bicine" EXACT [ChemIDplus:]
synonym: "N,N-bis(2-hydroxyethyl)glycine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSVCELGFZIQNCK-KZFATGLACV" EXACT InChIKey [ChEBI:]
xref: Gmelin:3532 "Gmelin Registry Number"
xref: ChemIDplus:150-25-4 "CAS Registry Number"
xref: Beilstein:1769362 "Beilstein Registry Number"
is_a: CHEBI:39065
relationship: is_tautomer_of CHEBI:39066
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: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](CCO)(CCO)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSVCELGFZIQNCK-QDQILVOLCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1811410 "Gmelin Registry Number"
is_a: CHEBI:39065
relationship: is_tautomer_of CHEBI:40957
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)/p-1/fC6H12NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSVCELGFZIQNCK-WBNRCTPPCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:328033 "Gmelin Registry Number"
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:]
relationship: has_role CHEBI:38161
relationship: has_functional_parent CHEBI:35026
is_a: CHEBI:50996

[Term]
id: CHEBI:39053
name: nitrilotriacetate(1-)
def: "A NTA that has formula C6H8NO6." []
synonym: "H2nta(-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8NO6/h8,10H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-XWELOEARCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6480945 "Beilstein Registry Number"
is_a: CHEBI:39054
relationship: is_conjugate_base_of CHEBI:44557
relationship: is_conjugate_acid_of CHEBI:39056

[Term]
id: CHEBI:25548
name: nitrilotriacetate(3-)
def: "A NTA that has formula C6H6NO6." []
synonym: "nitrilotriacetic acid ion(3-)" EXACT [ChemIDplus:]
synonym: "2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nta(3-)" EXACT [IUPAC:]
synonym: "nitrilotriacetate" RELATED [UM-BBD:]
synonym: "C6H6NO6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)CN(CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6NO6/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-GGTPVMASCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3550639 "Beilstein Registry Number"
xref: Gmelin:50722 "Gmelin Registry Number"
xref: UM-BBD:c0557 "UM-BBD compID"
xref: ChemIDplus:28528-44-1 "CAS Registry Number"
is_a: CHEBI:39054
relationship: is_conjugate_base_of CHEBI:39056

[Term]
id: CHEBI:39056
name: nitrilotriacetate(2-)
synonym: "hydrogen 2,2',2''-nitrilotriacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hnta(2-)" EXACT [IUPAC:]
synonym: "C6H7NO6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39054
relationship: is_conjugate_acid_of CHEBI:25548
relationship: is_conjugate_base_of CHEBI:39053

[Term]
id: CHEBI:39055
name: 2,2'-[(carboxymethyl)imino]diacetate
def: "A nitrilotriacetate(2-) that has formula C6H7NO6." []
synonym: "[(carboxymethyl)imino]diacetate" EXACT [ChEBI:]
synonym: "2,2'-[(carboxymethyl)imino]diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO6" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CN(CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7NO6/h8H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-OLXLNBRWCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3907739 "Beilstein Registry Number"
xref: Gmelin:50721 "Gmelin Registry Number"
is_a: CHEBI:39056
relationship: is_tautomer_of CHEBI:39057

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7NO6/h7H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGFYIUFZLHCRTH-FGIJSAERCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:1242660 "Gmelin Registry Number"
is_a: CHEBI:39056
relationship: is_tautomer_of CHEBI:39055

[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" EXACT [ChEBI:]
synonym: "C6H6NO6" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C[N-](CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6NO6/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRLLGPZPXVCYCO-PRIHVSTOCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1242923 "Gmelin Registry Number"
is_a: CHEBI:39054

[Term]
id: CHEBI:28621
name: triethanolamine
alt_id: CHEBI:9707
alt_id: CHEBI:27108
alt_id: CHEBI:576221
alt_id: CHEBI:39717
alt_id: CHEBI:560417
def: "An amino alcohol that has formula C6H15NO3." []
synonym: "TEA" RELATED [ChemIDplus:]
synonym: "triethanolamine" EXACT [IUPAC:]
synonym: "H3tea" EXACT [IUPAC:]
synonym: "tris(beta-hydroxyethyl)amine" EXACT [NIST Chemistry WebBook:]
synonym: "tris(2-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "N(CH2CH2OH)3" EXACT [NIST Chemistry WebBook:]
synonym: "2,2',2''-nitrilotris(ethanol)" EXACT [ChemIDplus:]
synonym: "nitrilotriethanol" EXACT [ChemIDplus:]
synonym: "2,2',2''-nitrilotriethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrilo-2,2',2''-triethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Trolamine" EXACT [KEGG COMPOUND:]
synonym: "Triethanolamine" EXACT [KEGG COMPOUND:]
synonym: "2,2',2''-NITRILOTRIETHANOL" EXACT [MSDchem:]
synonym: "C6H15NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCN(CCO)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSEJCLTVZPLZKY-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:102-71-6 "CAS Registry Number"
xref: ChemIDplus:102-71-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06771 "KEGG COMPOUND"
xref: KEGG COMPOUND:102-71-6 "CAS Registry Number"
xref: UM-BBD:c0491 "UM-BBD compID"
xref: MSDchem:211 "MSDchem"
relationship: has_functional_parent CHEBI:35026
is_a: CHEBI:22478

[Term]
id: CHEBI:52153
name: diethylaminoethanol
alt_id: CHEBI:295686
def: "An ethanolamine that has formula C6H15NO." []
synonym: "beta-(diethylamino)ethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "DEAE" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Diethylethanolamine" EXACT [ChemIDplus:]
synonym: "2-Diethylaminoethanol" EXACT [ChemIDplus:]
synonym: "N,N-Diethyl-2-aminoethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Diethyl(2-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "2-(diethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxytriethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H15NO" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFSVOASYOCHEOV-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:100-37-8 "CAS Registry Number"
xref: Beilstein:741863 "Beilstein Registry Number"
xref: ChemIDplus:100-37-8 "CAS Registry Number"
is_a: CHEBI:23981
relationship: has_parent_hydride CHEBI:35026

[Term]
id: CHEBI:521335
name: 1-isobutoxy-2-pyrrolidino-3-(N-benzylanilino)propane
alt_id: CHEBI:40994
is_a: CHEBI:32876
is_a: CHEBI:46775

[Term]
id: CHEBI:201609
name: (2E)-4-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
alt_id: CHEBI:47640
is_a: CHEBI:38830
is_a: CHEBI:32876
is_a: CHEBI:37141

[Term]
id: CHEBI:202576
name: 6-\{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
alt_id: CHEBI:47641
is_a: CHEBI:37141
is_a: CHEBI:38830
is_a: CHEBI:32876

[Term]
id: CHEBI:399731
name: N,N-dimethyl-1-(5-pyridin-3-ylfuran-2-yl)methanamine
alt_id: CHEBI:41744
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" EXACT [Patent:]
synonym: "C7H12N2O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)C(=O)CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H13NO/c1-4-7-8(10)9(5-2)6-3/h1H,5-7H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUKBNSTZXHIZMJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2005063693 "Patent"
is_a: CHEBI:32876
is_a: CHEBI:18379

[Term]
id: CHEBI:32316
name: zotepine
alt_id: CHEBI:134266
def: "A dibenzothiepine that has formula C18H18ClNOS." []
synonym: "Lodopin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "zotepine" RELATED INN [ChemIDplus:]
synonym: "zotepinum" EXACT INN [ChemIDplus:]
synonym: "Setous" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "zotepine" EXACT [IUPHAR:]
synonym: "zotepina" EXACT 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" EXACT [ChemIDplus:]
synonym: "2-Chloro-11-(2-(dimethylamino)ethoxy)dibenzo(b,f)thiepin" EXACT [ChemIDplus:]
synonym: "C18H18ClNOS" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDOZVRUNCMBHFH-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1435710 "Beilstein Registry Number"
xref: Patent:US3704245 "Patent"
xref: KEGG DRUG:D01321 "KEGG DRUG"
xref: NIST Chemistry WebBook:26615-21-4 "CAS Registry Number"
xref: KEGG DRUG:26615-21-4 "CAS Registry Number"
xref: Patent:DE1907670 "Patent"
xref: ChemIDplus:26615-21-4 "CAS Registry Number"
is_a: CHEBI:38924
is_a: CHEBI:32876
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:48539
relationship: has_role CHEBI:48278

[Term]
id: CHEBI:3647
name: chlorpromazine
alt_id: CHEBI:106216
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" EXACT [NIST Chemistry WebBook:]
synonym: "N-(3-dimethylaminopropyl)-3-chlorophenothiazine" EXACT [ChemIDplus:]
synonym: "Chlorpromados" EXACT BRAND_NAME [ChemIDplus:]
synonym: "clorpromazina" EXACT INN [ChemIDplus:]
synonym: "Chlorpromazine" EXACT [KEGG COMPOUND:]
synonym: "chlorpromazinum" EXACT INN [ChemIDplus:]
synonym: "chlorpromazine" RELATED INN [ChemIDplus:]
synonym: "Contomin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Chlorderazin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "CPZ" RELATED [ChemIDplus:]
synonym: "Thorazine" RELATED BRAND_NAME [IUPHAR:]
synonym: "3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine" EXACT [IUPHAR:]
synonym: "Largactil" RELATED BRAND_NAME [IUPHAR:]
synonym: "Aminazine" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Chloropromazine" EXACT BRAND_NAME [IUPHAR:]
synonym: "C17H19ClN2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPEIMTDSQAKGNT-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:50-53-3 "CAS Registry Number"
xref: ChemIDplus:50-53-3 "CAS Registry Number"
xref: Patent:US2645640 "Patent"
xref: KEGG COMPOUND:50-53-3 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG COMPOUND:C06906 "KEGG COMPOUND"
xref: Beilstein:289793 "Beilstein Registry Number"
xref: DrugBank:DB00477 "DrugBank"
relationship: has_role CHEBI:37930
is_a: CHEBI:38093
is_a: CHEBI:36683
is_a: CHEBI:32876

[Term]
id: CHEBI:3648
name: chlorpromazine N-oxide
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFDFWIIFGRXCFR-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1672-76-0 "CAS Registry Number"
xref: Beilstein:1223987 "Beilstein Registry Number"
xref: ChemIDplus:1672-76-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10966 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:3647

[Term]
id: CHEBI:202387
name: 6-\{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy\}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
alt_id: CHEBI:47646
is_a: CHEBI:37947
is_a: CHEBI:37141
is_a: CHEBI:32876

[Term]
id: CHEBI:201817
name: 6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine
alt_id: CHEBI:47643
is_a: CHEBI:37947
is_a: CHEBI:32876
is_a: CHEBI:37141

[Term]
id: CHEBI:50217
name: selegiline
alt_id: CHEBI:104652
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2092580 "Beilstein Registry Number"
xref: Patent:NL6605956 "Patent"
xref: Patent:US4564706 "Patent"
is_a: CHEBI:38605
is_a: CHEBI:32876
relationship: is_conjugate_base_of CHEBI:51099

[Term]
id: CHEBI:9086
name: (-)-selegiline
alt_id: CHEBI:196021
def: "A selegiline that has formula C13H17N." []
synonym: "Selegiline" EXACT [KEGG COMPOUND:]
synonym: "selegilinum" RELATED INN [ChemIDplus:]
synonym: "EmSam" EXACT BRAND_NAME [DrugBank:]
synonym: "L-Deprenalin" EXACT [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: "C13H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](Cc1ccccc1)N(C)CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-GFCCVEGCBI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D03731 "KEGG DRUG"
xref: KEGG COMPOUND:14611-51-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07245 "KEGG COMPOUND"
xref: ChemIDplus:14611-51-9 "CAS Registry Number"
xref: DrugBank:DB01037 "DrugBank"
xref: Beilstein:5863318 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:50350
is_a: CHEBI:50217

[Term]
id: CHEBI:4653
name: dipyridamole
alt_id: CHEBI:186042
def: "A pyrimidopyrimidine that has formula C24H40N8O4." []
synonym: "Curantyl" EXACT BRAND_NAME [DrugBank:]
synonym: "Dipyridamine" EXACT [DrugBank:]
synonym: "dipiridamol" EXACT BRAND_NAME [ChemIDplus:]
synonym: "dipyridamolum" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "Persantin" EXACT BRAND_NAME [DrugBank:]
synonym: "Dypyridamol" EXACT [DrugBank:]
synonym: "Dipyudamine" EXACT [DrugBank:]
synonym: "Cardoxin" EXACT BRAND_NAME [ChEBI:]
synonym: "C24H40N8O4" RELATED FORMULA [KEGG DRUG:]
synonym: "OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZEKFCXSFNUWAM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:0068373 "Beilstein Registry Number"
xref: KEGG DRUG:D00302 "KEGG DRUG"
xref: Patent:GB807826 "Patent"
xref: DrugBank:DB00975 "DrugBank"
xref: ChemIDplus:58-32-2 "CAS Registry Number"
xref: Patent:US3031450 "Patent"
relationship: has_role CHEBI:50444
relationship: has_role CHEBI:50445
relationship: has_role CHEBI:50427
relationship: has_role CHEBI:35620
is_a: CHEBI:26151
is_a: CHEBI:48514
is_a: CHEBI:32876

[Term]
id: CHEBI:8459
name: promazine
alt_id: CHEBI:116391
def: "A phenothiazine derivative having a 3-(dimethylaminopropyl) group at the N-10 position." []
synonym: "Promazine" EXACT [KEGG COMPOUND:]
synonym: "promazina" EXACT INN [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "promazinum" EXACT INN [ChemIDplus:]
synonym: "10-(3-(Dimethylamino)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "N-Dimethylamino-1-methylethyl thiodiphenylamine" EXACT [ChemIDplus:]
synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2Sc3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGUGWUXLJSTTMA-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Patent:US2519886 "Patent"
xref: DrugBank:DB00420 "DrugBank"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG DRUG:D08430 "KEGG DRUG"
xref: ChemIDplus:58-40-2 "CAS Registry Number"
xref: Beilstein:244925 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07379 "KEGG COMPOUND"
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48279
is_a: CHEBI:38093
relationship: has_role CHEBI:37930
is_a: CHEBI:32876

[Term]
id: CHEBI:41774
name: tamoxifen
alt_id: CHEBI:106968
alt_id: CHEBI:9396
alt_id: CHEBI:41767
def: "A tertiary amine that has formula C26H29NO." []
synonym: "tamoxifeno" EXACT INN [ChemIDplus:]
synonym: "tamoxifene" EXACT INN [ChemIDplus:]
synonym: "tamoxifenum" EXACT INN [ChemIDplus:]
synonym: "Apo-Tamox" EXACT BRAND_NAME [DrugBank:]
synonym: "Crisafeno" EXACT BRAND_NAME [DrugBank:]
synonym: "tamoxifen" RELATED INN [ChemIDplus:]
synonym: "Diemon" EXACT BRAND_NAME [DrugBank:]
synonym: "(Z)-2-(4-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylethanamine" EXACT [ChemIDplus:]
synonym: "1-p-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" EXACT [ChemIDplus:]
synonym: "1-para-beta-Dimethylaminoethoxyphenyl-trans-1,2-diphenylbut-1-ene" EXACT [ChemIDplus:]
synonym: "2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Tamoxifen" EXACT [ChemIDplus:]
synonym: "(Z)-2-(para-(1,2-Diphenyl-1-butenyl)phenoxy)-N,N-dimethylamine" EXACT [ChemIDplus:]
synonym: "Tamoxifen" EXACT [KEGG COMPOUND:]
synonym: "C26H29NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKANXQFJJICGDU-QPLCGJKRBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2062020 "Beilstein Registry Number"
xref: DrugBank:DB00675 "DrugBank"
xref: Patent:US4536516 "Patent"
xref: Patent:BE678807 "Patent"
xref: Patent:BE637389 "Patent"
xref: ChemIDplus:10540-29-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07108 "KEGG COMPOUND"
xref: KEGG COMPOUND:10540-29-1 "CAS Registry Number"
is_a: CHEBI:32876
relationship: has_role CHEBI:50792
relationship: has_parent_hydride CHEBI:26775
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:3752
name: clomiphene
def: "A tertiary amine that has formula C26H28ClNO." []
synonym: "clomifene" EXACT INN [DrugBank:]
synonym: "2-(4-(2-chloro-1,2-diphenylethenyl)phenoxy)-N,N-diethylethanamine" EXACT [ChemIDplus:]
synonym: "2-(p-(beta-chloro-alpha-phenylstyryl)phenoxy)triethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "Clomifene" EXACT [ChemIDplus:]
synonym: "Clomiphene" EXACT [KEGG COMPOUND:]
synonym: "2-(p-(2-chloro-1,2-diphenylvinyl)phenoxy)triethylamine" EXACT [ChemIDplus:]
synonym: "clomifeno" EXACT INN [ChemIDplus:]
synonym: "2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "clomifenum" EXACT INN [ChemIDplus:]
synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKIRPKYJQBWNGO-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2302126 "Beilstein Registry Number"
xref: DrugBank:DB00882 "DrugBank"
xref: KEGG DRUG:D07726 "KEGG DRUG"
xref: NIST Chemistry WebBook:911-45-5 "CAS Registry Number"
xref: KEGG COMPOUND:911-45-5 "CAS Registry Number"
xref: ChemIDplus:911-45-5 "CAS Registry Number"
xref: Patent:US2914563 "Patent"
xref: KEGG COMPOUND:C06917 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:26775
is_a: CHEBI:32876
relationship: has_role CHEBI:50837

[Term]
id: CHEBI:9635
name: toremifene
alt_id: CHEBI:595109
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" EXACT INN [ChemIDplus:]
synonym: "toremifene" RELATED INN [ChemIDplus:]
synonym: "toremifeno" EXACT INN [ChemIDplus:]
synonym: "C26H28ClNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOc1ccc(cc1)\\C(=C(\\CCCl)c2ccccc2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFCLJVABOIYOMF-QPLCGJKRBL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00539 "DrugBank"
xref: ChemIDplus:89778-26-7 "CAS Registry Number"
xref: Patent:US4696949 "Patent"
xref: Patent:EP95875 "Patent"
xref: KEGG COMPOUND:C08166 "KEGG COMPOUND"
xref: KEGG COMPOUND:89778-26-7 "CAS Registry Number"
is_a: CHEBI:32876
relationship: has_parent_hydride CHEBI:26775
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50837

[Term]
id: CHEBI:8461
name: promethazine
alt_id: CHEBI:127368
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,N,alpha-trimethyl-10H-phenothiazine-10-ethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine" EXACT [ChemIDplus:]
synonym: "proazamine" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "10-(2-Dimethylaminopropyl)phenothiazine" EXACT [KEGG COMPOUND:]
synonym: "promethazine" RELATED INN [ChEBI:]
synonym: "promethazine" RELATED INN [ChEBI:]
synonym: "prometazina" EXACT INN [ChEBI:]
synonym: "promethazinum" EXACT INN [ChEBI:]
synonym: "C17H20N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CN1c2ccccc2Sc2ccccc12)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWWVAXIEGOYWEE-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:337077 "Gmelin Registry Number"
xref: DrugBank:DB01069 "DrugBank"
xref: KEGG COMPOUND:C07404 "KEGG COMPOUND"
xref: Beilstein:88554 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:60-87-7 "CAS Registry Number"
xref: KEGG DRUG:D00494 "KEGG DRUG"
xref: KEGG COMPOUND:60-87-7 "CAS Registry Number"
xref: ChemIDplus:60-87-7 "CAS Registry Number"
relationship: has_role CHEBI:37955
is_a: CHEBI:38093
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:36333
is_a: CHEBI:32876

[Term]
id: CHEBI:6838
name: methotrimeprazine
def: "A phenothiazine that has formula C19H24N2OS." []
synonym: "levomepromazine" EXACT INN [WHO MedNet:]
synonym: "levomepromazine" EXACT 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" EXACT [ChemIDplus:]
synonym: "Methotrimeprazine" EXACT [KEGG COMPOUND:]
synonym: "Levomepromazine" EXACT [KEGG COMPOUND:]
synonym: "levomepromazina" EXACT INN [ChEBI:]
synonym: "levomepromazinum" EXACT INN [ChEBI:]
synonym: "(-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine" EXACT [ChemIDplus:]
synonym: "2-Methoxytrimeprazine" EXACT [ChemIDplus:]
synonym: "C19H24N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRQVVMDWGGWHTJ-CQSZACIVBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60-99-1 "CAS Registry Number"
xref: Patent:US2837518 "Patent"
xref: KEGG COMPOUND:C07192 "KEGG COMPOUND"
xref: KEGG DRUG:D06474 "KEGG DRUG"
xref: Beilstein:92434 "Beilstein Registry Number"
xref: DrugBank:DB01403 "DrugBank"
is_a: CHEBI:38093
relationship: has_role CHEBI:37930
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48873
relationship: has_role CHEBI:35481
is_a: CHEBI:32876

[Term]
id: CHEBI:3651
name: chlorprothixene
def: "A thioxanthene that has formula C18H18ClNS." []
synonym: "chlorprothixene" RELATED INN [ChEBI:]
synonym: "chlorprothixenum" EXACT INN [ChEBI:]
synonym: "Alpha-Chlorprothixene" EXACT [DrugBank:]
synonym: "Chlothixen" EXACT [DrugBank:]
synonym: "chlorprothixene" RELATED INN [ChEBI:]
synonym: "Chlorprothixene" EXACT [KEGG COMPOUND:]
synonym: "Chlorprotixine" EXACT [DrugBank:]
synonym: "clorprotixeno" EXACT INN [ChEBI:]
synonym: "Chlorprotixen" EXACT [DrugBank:]
synonym: "Chlorprotixene" EXACT [DrugBank:]
synonym: "3-(2-chloro-4a,9a-dihydro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorprothixine" EXACT [DrugBank:]
synonym: "Chlorprothixen" EXACT [DrugBank:]
synonym: "C18H18ClNS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CCN(C)C)=C1c2ccccc2Sc3ccc(Cl)cc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSPOMRSOLSGNFJ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01239 "DrugBank"
xref: KEGG DRUG:D00790 "KEGG DRUG"
xref: Beilstein:89898 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07953 "KEGG COMPOUND"
xref: Patent:US3046283 "Patent"
xref: ChemIDplus:113-59-7 "CAS Registry Number"
xref: Patent:GB829763 "Patent"
is_a: CHEBI:32876
is_a: CHEBI:50930
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:48873
relationship: has_role CHEBI:48561

[Term]
id: CHEBI:50931
name: (Z)-chlorprothixene
alt_id: CHEBI:180209
def: "An organochlorine compound that has formula C18H18ClNS." []
synonym: "Chlorprothixenum" EXACT INN [ChEBI:]
synonym: "cis-2-Chloro-9-(3-dimethylaminopropylidene)thioxanthene" EXACT [ChemIDplus:]
synonym: "(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clorprotixeno" EXACT INN [ChEBI:]
synonym: "Chlorprothixene" RELATED [ChemIDplus:]
synonym: "(Z)-2-Chloro-9-(omega-dimethylaminopropylidene)thioxanthene" EXACT [ChemIDplus:]
synonym: "C18H18ClNS" RELATED FORMULA [ChemIDplus:]
synonym: "[H]\\C(CCN(C)C)=C1/c2ccccc2Sc2ccc(Cl)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSPOMRSOLSGNFJ-AUWJEWJLBL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01239 "DrugBank"
xref: Beilstein:9208755 "Beilstein Registry Number"
xref: ChemIDplus:113-59-7 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:50932
relationship: has_functional_parent CHEBI:3651
is_a: CHEBI:36683

[Term]
id: CHEBI:9711
name: triflupromazine
alt_id: CHEBI:116584
def: "A phenothiazine derivative having a trifluoromethyl subsitituent at the 2-position and a 3-(dimethylamino)propyl group at the N-10 position." []
synonym: "triflupromazina" EXACT INN [ChEBI:]
synonym: "N,N-dimethyl-3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "10-(3-(Dimethylamino)propyl)-2-(trifluoromethyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "2-Trifluoromethyl-10-(gamma-dimethylaminopropyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "triflupromazinum" EXACT INN [ChEBI:]
synonym: "2-(Trifluoromethyl)promazine" EXACT [ChemIDplus:]
synonym: "triflupromazine" RELATED INN [ChEBI:]
synonym: "C18H19F3N2S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSCGXQMFQXDFCW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:335308 "Beilstein Registry Number"
xref: ChemIDplus:146-54-3 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Patent:GB813861 "Patent"
xref: DrugBank:DB00508 "DrugBank"
xref: KEGG DRUG:D00390 "KEGG DRUG"
is_a: CHEBI:32876
is_a: CHEBI:38093
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:35476

[Term]
id: CHEBI:8888
name: ropinirole
alt_id: CHEBI:119316
def: "An indolone that has formula C16H24N2O." []
synonym: "ropinirolum" EXACT 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: "Ropinirole" EXACT [KEGG COMPOUND:]
synonym: "ropinirol" EXACT INN [WHO MedNet:]
synonym: "C16H24N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCN(CCC)CCc1cccc2NC(=O)Cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHSKFQJFRQCDBE-HCKMINDGCB" EXACT InChIKey [ChEBI:]
xref: Patent:US4452808 "Patent"
xref: Beilstein:6062222 "Beilstein Registry Number"
xref: ChemIDplus:91374-21-9 "CAS Registry Number"
xref: DrugBank:DB00268 "DrugBank"
xref: KEGG COMPOUND:C07564 "KEGG COMPOUND"
is_a: CHEBI:24829
is_a: CHEBI:32876
relationship: has_role CHEBI:51065

[Term]
id: CHEBI:9943
name: venlafaxine
alt_id: CHEBI:127278
def: "A cyclohexanol that has formula C17H27NO2." []
synonym: "venlafaxine" RELATED INN [ChemIDplus:]
synonym: "venlafaxine" RELATED INN [WHO MedNet:]
synonym: "venlafaxina" EXACT INN [WHO MedNet:]
synonym: "1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Elafax" EXACT [ChemIDplus:]
synonym: "venlafaxinum" EXACT INN [WHO MedNet:]
synonym: "Venlafaxine" EXACT [KEGG COMPOUND:]
synonym: "C17H27NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNVNVHUZROJLTJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07187 "KEGG COMPOUND"
xref: Beilstein:4234848 "Beilstein Registry Number"
xref: KEGG COMPOUND:93413-69-5 "CAS Registry Number"
xref: ChemIDplus:93413-69-5 "CAS Registry Number"
xref: DrugBank:DB00285 "DrugBank"
is_a: CHEBI:23480
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:50949
relationship: has_role CHEBI:35640
relationship: has_role CHEBI:51039
is_a: CHEBI:32876
is_a: CHEBI:26878

[Term]
id: CHEBI:9622
name: tolterodine
alt_id: CHEBI:421964
def: "A tertiary amine that has formula C22H31NO." []
synonym: "tolterodine" RELATED INN [WHO MedNet:]
synonym: "Tolterodine" EXACT [KEGG COMPOUND:]
synonym: "2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "tolterodinum" EXACT INN [WHO MedNet:]
synonym: "tolterodine" RELATED INN [WHO MedNet:]
synonym: "tolterodina" EXACT INN [WHO MedNet:]
synonym: "(+)-Tolterodine" EXACT [ChemIDplus:]
synonym: "(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol" EXACT [ChemIDplus:]
synonym: "C22H31NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)N(CC[C@H](c1ccccc1)c2cc(C)ccc2O)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOGJQPCLVADCPB-HXUWFJFHBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:8070733 "Beilstein Registry Number"
xref: Patent:US5382600 "Patent"
xref: DrugBank:DB01036 "DrugBank"
xref: Patent:EP325571 "Patent"
xref: ChemIDplus:124937-51-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07750 "KEGG COMPOUND"
xref: KEGG DRUG:D00646 "KEGG DRUG"
is_a: CHEBI:32876
relationship: has_functional_parent CHEBI:17847
relationship: has_role CHEBI:48876

[Term]
id: CHEBI:51380
name: doxylamine
alt_id: CHEBI:211498
def: "A pyridine that has formula C17H22N2O." []
synonym: "Doxilminio" EXACT [ChemIDplus:]
synonym: "doxylaminum" EXACT 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" EXACT [ChemIDplus:]
synonym: "doxilamina" EXACT INN [WHO MedNet:]
synonym: "2-(alpha-(2-(Dimethylamino)ethoxy)-alpha-methylbenzyl)pyridine" EXACT [ChemIDplus:]
synonym: "2-Dimethylaminoethoxyphenylmethyl-2-picoline" EXACT [ChemIDplus:]
synonym: "N,N-Dimethyl-2-(1-phenyl-1-(2-pyridinyl)ethoxy)ethanamine" EXACT [ChemIDplus:]
synonym: "Phenyl-2-pyridylmethyl-beta-N,N-dimethylaminoethyl ether" EXACT [ChemIDplus:]
synonym: "C17H22N2O" RELATED FORMULA [KEGG DRUG:]
synonym: "CN(C)CCOC(C)(c1ccccc1)c2ccccn2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCFDWZZGGLSKEP-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07878 "KEGG DRUG"
xref: ChemIDplus:469-21-6 "CAS Registry Number"
xref: Beilstein:230379 "Beilstein Registry Number"
xref: DrugBank:DB00366 "DrugBank"
is_a: CHEBI:26421
is_a: CHEBI:32876
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:48873

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYFVNVRFVHJEIU-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:177571-06-1 "CAS Registry Number"
is_a: CHEBI:32876
is_a: CHEBI:26513
is_a: CHEBI:37947
relationship: has_role CHEBI:51121
is_a: CHEBI:37960

[Term]
id: CHEBI:3061
name: bepridil
alt_id: CHEBI:212651
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIEATEWHFDRYRU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01244 "DrugBank"
xref: KEGG COMPOUND:C06847 "KEGG COMPOUND"
xref: KEGG COMPOUND:64706-54-3 "CAS Registry Number"
xref: ChemIDplus:64706-54-3 "CAS Registry Number"
xref: Beilstein:5993674 "Beilstein Registry Number"
is_a: CHEBI:32876
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:38215
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+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAGQVEJKLAIRPI-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6938342 "Beilstein Registry Number"
is_a: CHEBI:32876
is_a: CHEBI:35286
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTZIQRTXKBDFKM-HOTGVXAUBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09426 "KEGG COMPOUND"
xref: Beilstein:6614737 "Beilstein Registry Number"
xref: ChemIDplus:6451-67-8 "CAS Registry Number"
xref: KEGG COMPOUND:6451-67-8 "CAS Registry Number"
is_a: CHEBI:24921
is_a: CHEBI:32876
is_a: CHEBI:38164

[Term]
id: CHEBI:9948
name: verapamil
alt_id: CHEBI:101219
def: "An L-type calcium channel blocker of the phenylalkylamine class." []
synonym: "verapamilo" EXACT INN [ChemIDplus:]
synonym: "Verapamil" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "verapamilum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGTNSNPWRIOYBX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07188 "KEGG COMPOUND"
xref: ChemIDplus:52-53-9 "CAS Registry Number"
xref: Beilstein:2825000 "Beilstein Registry Number"
xref: KEGG COMPOUND:52-53-9 "CAS Registry Number"
xref: DrugBank:DB00661 "DrugBank"
xref: KEGG DRUG:D02356 "KEGG DRUG"
is_a: CHEBI:32876
relationship: has_role CHEBI:38215
is_a: CHEBI:23424
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35620

[Term]
id: CHEBI:53208
name: S-2-(dimethylamino)ethyl thiosulfate
synonym: "CN(C)CCSS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11NO3S2/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRJZGRCYRQRMEO-BRMMOCHJCY" EXACT 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" EXACT [ChEMBL:]
synonym: "2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol" EXACT [ChEMBL:]
synonym: "(+-)-2,7-Dichloro-9-((Z)-p-chlorobenzylidene)-alpha-((dibutylamino)methyl)fluorene-4-methanol" EXACT [ChemIDplus:]
synonym: "2-(dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lumefantrine" EXACT INN [KEGG DRUG:]
synonym: "Benflumetol" EXACT [ChemIDplus:]
synonym: "dl-Benflumelol" EXACT [ChemIDplus:]
synonym: "C30H32Cl3NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCN(CCCC)CC(O)c1cc(Cl)cc2\\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYLGFOYVTXJFJP-MYYYXRDXBY" EXACT InChIKey [ChEBI:]
xref: ChEMBL:12798326 "PubMed citation"
xref: ChEMBL:12565929 "PubMed citation"
xref: Beilstein:8811003 "Beilstein Registry Number"
xref: ChemIDplus:82186-77-4 "CAS Registry Number"
xref: ChEMBL:12699750 "PubMed citation"
xref: KEGG DRUG:82186-77-4 "CAS Registry Number"
xref: KEGG DRUG:D03821 "KEGG DRUG"
is_a: CHEBI:36683
is_a: CHEBI:32876
relationship: has_role CHEBI:38068

[Term]
id: CHEBI:271436
name: N,N-dimethylethanolamine
def: "An ethanolamine compound having two N-methyl substituents." []
synonym: "DMAE" EXACT [ChemIDplus:]
synonym: "Dimethylmonoethanolamine" EXACT [ChemIDplus:]
synonym: "N,N-Dimethyl-N-(2-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "Norcholine" EXACT [ChemIDplus:]
synonym: "beta-Dimethylaminoethyl alcohol" EXACT [ChemIDplus:]
synonym: "Dimethyl(2-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)dimethylamine" EXACT [ChemIDplus:]
synonym: "2-(dimethylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Dimethylamino)-1-ethanol" EXACT [ChemIDplus:]
synonym: "DMEA" EXACT [ChEBI:]
synonym: "Dimethylaminoaethanol" EXACT [ChemIDplus:]
synonym: "2-(N,N-Dimethylamino)ethanol" EXACT [ChemIDplus:]
synonym: "Deanol" EXACT [ChemIDplus:]
synonym: "N-Dimethylaminoethanol" EXACT [ChemIDplus:]
synonym: "beta-Hydroxyethyldimethylamine" EXACT [ChemIDplus:]
synonym: "(2-Hydroxyethyl)dimethylamine" EXACT [ChemIDplus:]
synonym: "Dimethylaethanolamin" EXACT [ChemIDplus:]
synonym: "2-Dimethylaminoethanol" EXACT [ChemIDplus:]
synonym: "Dimethyl(hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "Dimethylethanolamine" EXACT [ChemIDplus:]
synonym: "N,N-Dimethyl-2-aminoethanol" EXACT [ChemIDplus:]
synonym: "N,N-Dimethylaminoethanol" EXACT [ChemIDplus:]
synonym: "Propamine A" EXACT [ChemIDplus:]
synonym: "N,N-dimethylethanolamine" EXACT [ChEBI:]
synonym: "N,N-Dimethyl-2-hydroxyethylamine" EXACT [ChemIDplus:]
synonym: "N,N-Dimethyl-N-(beta-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "N,N-Dimethylethanolamine" EXACT [ChemIDplus:]
synonym: "C4H11NO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEEJHVSXFDXPFK-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-01-0 "CAS Registry Number"
xref: Beilstein:1209235 "Beilstein Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "10-(2-(Dimethylamino)propyl)phenothiazin-2-yl methyl ketone" EXACT [ChEBI:]
synonym: "aceprometazinum" RELATED INN [DrugBank:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOQNFNTQIRSOX-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13461-01-3 "CAS Registry Number"
xref: Beilstein:38528 "Beilstein Registry Number"
xref: DrugBank:13461-01-3 "CAS Registry Number"
xref: ChemIDplus:13461-01-3 "CAS Registry Number"
xref: DrugBank:DB01615 "DrugBank"
is_a: CHEBI:38093
is_a: CHEBI:32876
relationship: has_role CHEBI:35474
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:37956

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOQNFNTQIRSOX-CYBMUJFWBX" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01615 "DrugBank"
is_a: CHEBI:53770
relationship: is_enantiomer_of CHEBI:53772

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOQNFNTQIRSOX-ZDUSSCGKBC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01615 "DrugBank"
is_a: CHEBI:53770
relationship: is_enantiomer_of CHEBI:53771

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKEMJKQOLOHJLZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:154323-57-6 "CAS Registry Number"
xref: Beilstein:8789271 "Beilstein Registry Number"
xref: ChEMBL:17870541 "PubMed citation"
xref: KEGG DRUG:D02824 "KEGG DRUG"
xref: Patent:WO942460 "Patent"
xref: Patent:US5565447 "Patent"
xref: ChemIDplus:154323-57-6 "CAS Registry Number"
xref: DrugBank:DB00918 "DrugBank"
is_a: CHEBI:24828
is_a: CHEBI:35358
is_a: CHEBI:32876
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35941
relationship: has_role CHEBI:50514

[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" EXACT [DrugBank:]
synonym: "Phenopropamine" EXACT [DrugBank:]
synonym: "Phenpropamine" EXACT [DrugBank:]
synonym: "Bis(gamma-phenylpropyl)ethylamine" EXACT [DrugBank:]
synonym: "N-ethyl-3-phenyl-N-(3-phenylpropyl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alverine" RELATED INN [KEGG DRUG:]
synonym: "alverina" RELATED INN [DrugBank:]
synonym: "N,N-Bis(3-phenylpropyl)ethylamine" EXACT [ChemIDplus:]
synonym: "N-Ethyl-3,3'-diphenyldipropylamine" EXACT [DrugBank:]
synonym: "alverinum" RELATED INN [DrugBank:]
synonym: "N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-Ethyl-N-(3-phenylpropyl)benzenepropanamine" EXACT [DrugBank:]
synonym: "C20H27N" RELATED FORMULA [ChEBI:]
synonym: "CCN(CCCc1ccccc1)CCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPFXAOWNKLFJDN-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2856783 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:150-59-4 "CAS Registry Number"
xref: KEGG DRUG:D07440 "KEGG DRUG"
xref: KEGG DRUG:150-59-4 "CAS Registry Number"
xref: DrugBank:DB01616 "DrugBank"
xref: ChemIDplus:150-59-4 "CAS Registry Number"
is_a: CHEBI:32876
relationship: has_role CHEBI:53784

[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" EXACT [ChemIDplus:]
synonym: "1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone" EXACT [NIST Chemistry WebBook:]
synonym: "4-Dimethylaminoantipyrine" EXACT [KEGG COMPOUND:]
synonym: "4-(Dimethylamino)antipyrine" EXACT [ChemIDplus:]
synonym: "4-Dimethylaminophenazone" EXACT [ChemIDplus:]
synonym: "Dimethylaminoazophene" EXACT [ChemIDplus:]
synonym: "1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one" EXACT [ChemIDplus:]
synonym: "Aminofenazone" EXACT [ChemIDplus:]
synonym: "Dimethylaminoantipyrine" EXACT [ChemIDplus:]
synonym: "Dimethylaminophenazon" EXACT [ChemIDplus:]
synonym: "4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "4-(dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminophenazonum" EXACT INN [ChemIDplus:]
synonym: "Aminopyrine" EXACT [KEGG DRUG:]
synonym: "aminophenazone" RELATED INN [KEGG DRUG:]
synonym: "Dipyrine" EXACT [DrugBank:]
synonym: "Dimethylaminophenyldimethylpyrazolone" EXACT [ChemIDplus:]
synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone" EXACT [ChemIDplus:]
synonym: "Dimethylaminophenazone" EXACT [ChemIDplus:]
synonym: "1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone" EXACT [ChemIDplus:]
synonym: "2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone" EXACT [ChemIDplus:]
synonym: "3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole" EXACT [ChemIDplus:]
synonym: "4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one" EXACT [ChemIDplus:]
synonym: "4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" EXACT [ChemIDplus:]
synonym: "aminofenazona" EXACT INN [ChemIDplus:]
synonym: "Aminophenazon" EXACT [ChEBI:]
synonym: "(Dimethylamino)phenazone" EXACT [NIST Chemistry WebBook:]
synonym: "C13H17N3O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1c(C)n(C)n(-c2ccccc2)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMMXTBMQSGEXHJ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:58-15-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07539 "KEGG COMPOUND"
xref: DrugBank:DB01424 "DrugBank"
xref: NIST Chemistry WebBook:58-15-1 "CAS Registry Number"
xref: Gmelin:103164 "Gmelin Registry Number"
xref: KEGG COMPOUND:58-15-1 "CAS Registry Number"
xref: DrugBank:58-15-1 "CAS Registry Number"
xref: Beilstein:222626 "Beilstein Registry Number"
xref: KEGG DRUG:D00556 "KEGG DRUG"
xref: ChemIDplus:58-15-1 "CAS Registry Number"
is_a: CHEBI:26410
is_a: CHEBI:32876
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35493

[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" EXACT [ChEMBL:]
synonym: "2,2',2''-(Benzene-1,2,3-triyltri(oxy))tris(N,N-diethylethylamine)" EXACT [ChemIDplus:]
synonym: "Gallamonum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICLWTJIMXVISSR-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:153-76-4 "CAS Registry Number"
xref: Beilstein:1893976 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
is_a: CHEBI:32876
relationship: has_role CHEBI:51371

[Term]
id: CHEBI:2946
name: azatadine
alt_id: CHEBI:189672
def: "A benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position." []
synonym: "azatadinum" EXACT INN [DrugBank:]
synonym: "6,11-Dihydro-11-(1-methyl-4-piperidylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine" EXACT [ChemIDplus:]
synonym: "11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine" EXACT [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" EXACT INN [DrugBank:]
synonym: "C20H22N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2cccnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEBMTIQKRHYNIT-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07774 "KEGG COMPOUND"
xref: KEGG DRUG:D07482 "KEGG DRUG"
xref: DrugBank:DB00719 "DrugBank"
xref: DrugBank:3964-81-6 "CAS Registry Number"
xref: ChemIDplus:3964-81-6 "CAS Registry Number"
xref: KEGG COMPOUND:3964-81-6 "CAS Registry Number"
xref: Beilstein:889600 "Beilstein Registry Number"
xref: Patent:BE647043 "Patent"
xref: KEGG DRUG:3964-81-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:3964-81-6 "CAS Registry Number"
xref: Patent:US3326924 "Patent"
is_a: CHEBI:48593
is_a: CHEBI:32876
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857

[Term]
id: CHEBI:2950
name: azelastine
alt_id: CHEBI:127309
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" EXACT [ChemIDplus:]
synonym: "C22H24ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCCC(CC1)n1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBUVEWMHONZEQD-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07483 "KEGG DRUG"
xref: KEGG DRUG:58581-89-8 "CAS Registry Number"
xref: Beilstein:900747 "Beilstein Registry Number"
xref: Patent:BE778269 "Patent"
xref: KEGG COMPOUND:C07768 "KEGG COMPOUND"
xref: KEGG COMPOUND:58581-89-8 "CAS Registry Number"
xref: DrugBank:DB00972 "DrugBank"
xref: DrugBank:58581-89-8 "CAS Registry Number"
xref: ChemIDplus:58581-89-8 "CAS Registry Number"
xref: Patent:US3813384 "Patent"
is_a: CHEBI:38768
is_a: CHEBI:36683
is_a: CHEBI:32876
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35523
relationship: has_role CHEBI:50427
relationship: has_role CHEBI:35856

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBUVEWMHONZEQD-GOSISDBHBP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00972 "DrugBank"
is_a: CHEBI:2950
relationship: is_enantiomer_of CHEBI:55363

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBUVEWMHONZEQD-SFHVURJKBT" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00972 "DrugBank"
is_a: CHEBI:2950
relationship: is_enantiomer_of CHEBI:55362

[Term]
id: CHEBI:59022
name: N,N-dimethylcyclohexylamine
def: "A tertiary amine consisting of cyclohexane having a dimethylamino substituent." []
synonym: "N,N-Dimethylcyclohexanamine" EXACT [ChemIDplus:]
synonym: "N-Cyclohexyldimethylamine" EXACT [ChemIDplus:]
synonym: "Dimethylcyclohexylamine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-N-cyclohexylamine" EXACT [ChemIDplus:]
synonym: "Cyclohexyldimethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "(Dimethylamino)cyclohexane" EXACT [ChemIDplus:]
synonym: "N,N-dimethylcyclohexanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-Dimethylaminocyclohexane" EXACT [ChemIDplus:]
synonym: "C8H17N" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVYKKECYCPFKGB-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:98-94-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:98-94-2 "CAS Registry Number"
xref: Gmelin:278972 "Gmelin Registry Number"
xref: Beilstein:1919922 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "N,N-Dimethyl-1-butanamine" EXACT [ChemIDplus:]
synonym: "Dimethylbutylamine" EXACT [ChemIDplus:]
synonym: "N,N-dimethylbutan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-Dimethyl-n-butylamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-n-Butyldimethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "n-C4H9N(CH3)2" EXACT [NIST Chemistry WebBook:]
synonym: "C6H15N" RELATED FORMULA [ChEBI:]
synonym: "CCCCN(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJEQZVQFEPKLOY-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1731308 "Beilstein Registry Number"
xref: ChemIDplus:927-62-8 "CAS Registry Number"
xref: Gmelin:600913 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:927-62-8 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1-methyl-1,2,3,4-tetrahydroquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H13N" RELATED FORMULA [ChEBI:]
synonym: "CN1CCCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7H,4,6,8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVBSECQAHGIWNF-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:27436 "Gmelin Registry Number"
xref: Beilstein:123890 "Beilstein Registry Number"
xref: ChemIDplus:491-34-9 "CAS Registry Number"
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
synonym: "[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYIJIIVLEOETIQ-XDQVBPFNBI" EXACT InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:28827
is_a: CHEBI:26515
relationship: has_part CHEBI:52910
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" EXACT [ChEBI:]
synonym: "13-Hydroxylupinine" EXACT [KEGG COMPOUND:]
synonym: "13-Hydroxylupanine" EXACT [KEGG COMPOUND:]
synonym: "(+)-13alpha-Hydroxylupanine" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVYKIBAJVKEZSQ-RKQHYHRCBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:15358-48-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02621 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28193
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" EXACT [ChEBI:]
synonym: "13-(2-Methylcrotonoyl)oxylupinine" EXACT [KEGG COMPOUND:]
synonym: "(+)-13alpha-Tigloyloxylupanine" EXACT [KEGG COMPOUND:]
synonym: "13-(2-Methylcrotonoyl)oxylupanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPVPJQNTGLTBPC-SJCLNHAIBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04170 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28193
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" EXACT INN [ChemIDplus:]
synonym: "butenafina" EXACT [ChemIDplus:]
synonym: "Butenafine" EXACT [KEGG COMPOUND:]
synonym: "1-(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-tert-butylbenzyl(methyl)(1-naphthalenemethyl)amine" EXACT [ChEBI:]
synonym: "butenafine" RELATED INN [ChemIDplus:]
synonym: "N-(p-tert-butylbenzyl)-N-methyl-1-naphthalenemethylamine" EXACT [ChemIDplus:]
synonym: "(4-tert-Butyl-benzyl)-methyl-naphthalen-1-ylmethyl-amine" EXACT [ChEMBL:]
synonym: "(4-tert-butylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine" EXACT [ChEMBL:]
synonym: "C23H27N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABJKWBDEJIDSJZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:101828-21-1 "CAS Registry Number"
xref: KEGG DRUG:D07596 "KEGG DRUG"
xref: Patent:EP164697 "Patent"
xref: Beilstein:6334654 "Beilstein Registry Number"
xref: Patent:US5021458 "Patent"
xref: DrugBank:DB01091 "DrugBank"
xref: KEGG COMPOUND:C08067 "KEGG COMPOUND"
xref: ChEMBL:8340915 "PubMed citation"
xref: ChEMBL:17371821 "PubMed citation"
is_a: CHEBI:32876
relationship: has_role CHEBI:59285
relationship: has_role CHEBI:35718
is_a: CHEBI:25477

[Term]
id: CHEBI:35323
name: N-substituted amine
alt_id: CHEBI:26802
alt_id: CHEBI:9301
synonym: "N-substituted amine" EXACT [ChEBI:]
synonym: "N-substituted amines" EXACT [ChEBI:]
synonym: "Substituted amine" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06375 "KEGG COMPOUND"
is_a: CHEBI:50047

[Term]
id: CHEBI:28902
name: N-phenylhydroxylamine
alt_id: CHEBI:274802
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" EXACT [ChEBI:]
synonym: "(Hydroxyamino)benzene" EXACT [KEGG COMPOUND:]
synonym: "Hydroxylaminobenzene" EXACT [KEGG COMPOUND:]
synonym: "N-hydroxybenzenamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-hydroxyaniline" EXACT [NIST Chemistry WebBook:]
synonym: "(hydroxyamino)benzene" EXACT [UniProt:]
synonym: "phenylhydroxylamine" EXACT [ChemIDplus:]
synonym: "N-phenylhydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO" RELATED FORMULA [ChEBI:]
synonym: "ONc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKRZKMFTZCFYGB-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11304127 "PubMed citation"
xref: KEGG COMPOUND:100-65-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02720 "KEGG COMPOUND"
xref: ChEBI:c0315 "UM-BBD compID"
xref: Gmelin:101500 "Gmelin Registry Number"
xref: ChemIDplus:100-65-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-65-2 "CAS Registry Number"
xref: Beilstein:507174 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "N-4-biphenylylhydroxylamine" EXACT [ChemIDplus:]
synonym: "4-biphenylhydroxylamine" EXACT [ChemIDplus:]
synonym: "N-hydroxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-1,1'-biphenyl-4-ylhydroxylamine" EXACT [ChEBI:]
synonym: "4-hydroxylaminobiphenyl" EXACT [ChemIDplus:]
synonym: "N-Hydroxy-4-aminobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ONc1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYVLYOJYVMLSFA-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6810-26-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03622 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:1784
is_a: CHEBI:35323

[Term]
id: CHEBI:51349
name: polyamine
alt_id: CHEBI:26176
alt_id: CHEBI:8301
def: "A polymer composed of units connected by imino (-NR-) linkages." []
synonym: "polyamines" EXACT [ChEBI:]
synonym: "poly(amine)s" EXACT [ChEBI:]
synonym: "poly(amine)" EXACT [ChEBI:]
synonym: "polyamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyamine" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:27308-78-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06702 "KEGG COMPOUND"
is_a: CHEBI:50047

[Term]
id: CHEBI:26735
name: substituted spermine
relationship: has_functional_parent CHEBI:15746
is_a: CHEBI:51349

[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" EXACT [ChEBI:]
synonym: "N1,N12-Diacetylspermine" EXACT [KEGG COMPOUND:]
synonym: "C14H30N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCNCCCCNCCCNC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPDTUDWGJMBVEP-JLGFQASFCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03413 "KEGG COMPOUND"
xref: Beilstein:11213521 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:58550
is_a: CHEBI:22205

[Term]
id: CHEBI:17312
name: N(1)-acetylspermine
alt_id: CHEBI:314595
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" EXACT [KEGG COMPOUND:]
synonym: "C12H28N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NCCCNCCCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUNURVWAJRRUAV-WYUMXYHSCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:77928-70-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02567 "KEGG COMPOUND"
is_a: CHEBI:22205

[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" EXACT [SUBMITTER:]
synonym: "PEI" EXACT [SUBMITTER:]
synonym: "polyethyleneimine" EXACT [SUBMITTER:]
synonym: "polyethylene imine" EXACT [SUBMITTER:]
synonym: "poly(ethyleneimine)" EXACT [SUBMITTER:]
synonym: "(C2H5N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51349

[Term]
id: CHEBI:53266
name: poly(propylene imine)
def: "A polymer composed of repeating propylamine units." []
synonym: "polypropylene imine" EXACT [SUBMITTER:]
synonym: "Azetidine, homopolymer" EXACT [ChemIDplus:]
synonym: "PPI" EXACT [SUBMITTER:]
synonym: "poly(iminopropane-1,3-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(propyleneimine)" EXACT [SUBMITTER:]
synonym: "Polypropylene amine" EXACT [ChemIDplus:]
synonym: "polypropyleneimine" EXACT [SUBMITTER:]
synonym: "(C3H7N)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:53860-05-2 "CAS Registry Number"
is_a: CHEBI:51349
is_a: CHEBI:37997

[Term]
id: CHEBI:53588
name: poly(2-oxazoline)
def: "A polymer composed of repeating acyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of a 2-oxazoline." []
synonym: "poly(2-oxazoline)s" EXACT [SUBMITTER:]
is_a: CHEBI:51349
is_a: CHEBI:37997

[Term]
id: CHEBI:53589
name: poly(2-methyl-2-oxazoline)
def: "A polymer composed of repeating acetyliminoethylene units and terminated by a hydroxy group. Prepared via ring-opening polymerisation of 2-methyl-2-oxazoline." []
synonym: "omega-hydroxypoly[(acetylimino)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C3H7NO)nOH" RELATED FORMULA [ChEBI:]
xref: Beilstein:9548234 "Beilstein Registry Number"
xref: Beilstein:9548233 "Beilstein Registry Number"
xref: Beilstein:9473760 "Beilstein Registry Number"
is_a: CHEBI:53588

[Term]
id: CHEBI:38751
name: triamine
synonym: "triamines" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51349

[Term]
id: CHEBI:30629
name: diethylenetriamine
alt_id: CHEBI:211979
def: "A triamine that has formula C4H13N3." []
synonym: "diethylenetriamine" EXACT [IUPAC:]
synonym: "dien" EXACT [IUPAC:]
synonym: "N-(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H13N3" RELATED FORMULA [ChEBI:]
synonym: "NCCNCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPNUMPOLZDHAAY-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111-40-0 "CAS Registry Number"
xref: Gmelin:2392 "Gmelin Registry Number"
xref: Beilstein:605314 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:111-40-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "PMDT" EXACT [ChemIDplus:]
synonym: "pentamethyldiethylenetriamine" EXACT [ChemIDplus:]
synonym: "N-(2-(dimethylamino)ethyl)-N,N',N'-trimethyl-1,2-ethanediamine" EXACT [ChemIDplus:]
synonym: "2,2'-(methylazanediyl)bis(N,N-dimethylethanamine)" EXACT [IUPAC:]
synonym: "bis(2-dimethylaminoethyl)(methyl)amine" EXACT [ChemIDplus:]
synonym: "pmdien" EXACT [IUPAC:]
synonym: "1,1,4,7,7-pentamethyldiethylenetriamine" EXACT [ChemIDplus:]
synonym: "2,5,8-trimethyl-2,5,8-triazanonane" EXACT [ChemIDplus:]
synonym: "N,N',N''-pentamethyldiethylenetriamine" EXACT [ChemIDplus:]
synonym: "N,N,N',N',N''-pentamethyldiethylenetriamine" EXACT [ChemIDplus:]
synonym: "C9H23N3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCN(C)CCN(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKODFQOELJFMII-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1741396 "Beilstein Registry Number"
xref: Gmelin:27747 "Gmelin Registry Number"
xref: ChemIDplus:3030-47-5 "CAS Registry Number"
is_a: CHEBI:39474
relationship: has_functional_parent CHEBI:30629

[Term]
id: CHEBI:38752
name: benzenetriamine
synonym: "benzenetriamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "triaminobenzene" EXACT [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" EXACT [ChemIDplus:]
synonym: "benzene-1,2,4-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,4-benzenetriamine" EXACT [ChemIDplus:]
synonym: "benzene-1,2,4-triyltriamine" EXACT [ChemIDplus:]
synonym: "1,3,4-triaminobenzene" EXACT [ChemIDplus:]
synonym: "C6H9N3" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc(N)c(N)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3/c7-4-1-2-5(8)6(9)3-4/h1-3H,7-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSYBAZQQYCNZJE-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:959244 "Gmelin Registry Number"
xref: ChemIDplus:636836 "Beilstein Registry Number"
xref: ChemIDplus:615-71-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,2,3-triaminobenzene" EXACT [ChemIDplus:]
synonym: "C6H9N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc(N)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3/c7-4-2-1-3-5(8)6(4)9/h1-3H,7-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUOKPLVTMFHRJE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:608-32-2 "CAS Registry Number"
xref: ChemIDplus:1100465 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "benzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-triaminobenzene" EXACT [ChemIDplus:]
synonym: "1,3,5-triaminobenzene" EXACT [ChemIDplus:]
synonym: "sym-triaminobenzene" EXACT [ChemIDplus:]
synonym: "C6H9N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(N)cc(N)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3/c7-4-1-5(8)3-6(9)2-4/h1-3H,7-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPHKINMPYFJSCF-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-72-5 "CAS Registry Number"
xref: ChemIDplus:2078651 "Beilstein Registry Number"
is_a: CHEBI:38752

[Term]
id: CHEBI:16554
name: sym-homospermidine
alt_id: CHEBI:26840
alt_id: CHEBI:151280
alt_id: CHEBI:12850
alt_id: CHEBI:10651
def: "A triamine that has formula C8H21N3." []
synonym: "1,6,11-triazaundecane" EXACT [ChEBI:]
synonym: "bis(4-aminobutyl)amine" EXACT [ChEBI:]
synonym: "N-(4-aminobutyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(4-aminobutyl)-1,4-butanediamine" EXACT [ChemIDplus:]
synonym: "sym-Homospermidine" EXACT [KEGG COMPOUND:]
synonym: "Homospermidine" EXACT [KEGG COMPOUND:]
synonym: "C8H21N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNCCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UODZHRGDSPLRMD-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4427-76-3 "CAS Registry Number"
xref: Beilstein:1739673 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06366 "KEGG COMPOUND"
is_a: CHEBI:38751
is_a: CHEBI:39474


[Term]
id: CHEBI:16610
name: spermidine
alt_id: CHEBI:26733
alt_id: CHEBI:15095
alt_id: CHEBI:26732
alt_id: CHEBI:15097
alt_id: CHEBI:45647
alt_id: CHEBI:9218
alt_id: CHEBI:123634
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" EXACT [IUBMB:]
synonym: "1,5,10-triazadecane" EXACT [ChemIDplus:]
synonym: "4-azaoctamethylenediamine" EXACT [ChemIDplus:]
synonym: "Spermidin" EXACT [ChEBI:]
synonym: "SPERMIDINE" EXACT [MSDchem:]
synonym: "Spermidine" EXACT [KEGG COMPOUND:]
synonym: "N-(3-Aminopropyl)-1,4-butane-diamine" EXACT [KEGG COMPOUND:]
synonym: "C7H19N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATHGHQPFGPMSJY-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:124-20-9 "CAS Registry Number"
xref: ChemIDplus:1698591 "Beilstein Registry Number"
xref: Gmelin:454510 "Gmelin Registry Number"
xref: MSDchem:SPD "MSDchem"
xref: KEGG COMPOUND:124-20-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00315 "KEGG COMPOUND"
is_a: CHEBI:38751
is_a: CHEBI:39474


[Term]
id: CHEBI:38524
name: spermidine alkaloid
synonym: "spermidine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:22315
relationship: has_functional_parent CHEBI:16610

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIWJEBPTHXRHQF-MXQHDHGJDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:24185-51-1 "CAS Registry Number"
xref: ChemIDplus:24185-51-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10603 "KEGG COMPOUND"
xref: Beilstein:62985 "Beilstein Registry Number"
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" EXACT [UniProt:]
synonym: "Dehydrospermidine" EXACT [KEGG COMPOUND:]
synonym: "C7H17N3" RELATED FORMULA [ChEBI:]
synonym: "NCCC\\C=N\\CCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/b10-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAVLYBVKPXLZEQ-UXBLZVDNBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15853 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16610
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
synonym: "N-(3-aminopropyl)-2-butene-1,4-diamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLSWOWSGPRTMKO-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67953-03-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16610

[Term]
id: CHEBI:48012
name: cis-N-(3-aminopropyl)but-2-ene-1,4-diamine
def: "A N-(3-aminopropyl)but-2-ene-1,4-diamine that has formula C7H17N3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLSWOWSGPRTMKO-UPHRSURJBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5241846 "Beilstein Registry Number"
is_a: CHEBI:48008

[Term]
id: CHEBI:48013
name: trans-N-(3-aminopropyl)but-2-ene-1,4-diamine
def: "A N-(3-aminopropyl)but-2-ene-1,4-diamine that has formula C7H17N3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h1-2,10H,3-9H2/b2-1+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLSWOWSGPRTMKO-OWOJBTEDBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5241847 "Beilstein Registry Number"
is_a: CHEBI:48008

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGTJPINAQYDQHG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2811625 "Beilstein Registry Number"
xref: MSDchem:AU4 "MSDchem"
is_a: CHEBI:38751
relationship: has_parent_hydride CHEBI:38884

[Term]
id: CHEBI:39166
name: tetraamine
synonym: "tetraamines" EXACT [ChEBI:]
is_a: CHEBI:51349

[Term]
id: CHEBI:39501
name: 2,2,2-tetramine
alt_id: CHEBI:39496
alt_id: CHEBI:122956
alt_id: CHEBI:9705
def: "A tetraamine that has formula C6H18N4." []
synonym: "N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE" EXACT [MSDchem:]
synonym: "triethylenetetramine" EXACT [IUPAC:]
synonym: "TETA" EXACT [ChemIDplus:]
synonym: "Trientine" EXACT [KEGG COMPOUND:]
synonym: "Triethylenetetramine" EXACT [KEGG COMPOUND:]
synonym: "N,N'-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "triethylenetetraamine" EXACT [IUPAC:]
synonym: "trien" EXACT [IUPAC:]
synonym: "C6H18N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCNCCNCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VILCJCGEZXAXTO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MSDchem:104 "MSDchem"
xref: KEGG COMPOUND:C07166 "KEGG COMPOUND"
xref: KEGG COMPOUND:112-24-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:112-24-3 "CAS Registry Number"
xref: ChemIDplus:112-24-3 "CAS Registry Number"
xref: Gmelin:27008 "Gmelin Registry Number"
xref: Beilstein:605448 "Beilstein Registry Number"
is_a: CHEBI:39166
is_a: CHEBI:39474

[Term]
id: CHEBI:30348
name: 2,3,2-tetramine
def: "A tetraamine that has formula C7H20N4." []
synonym: "2,3,2-tetramine" EXACT [ChemIDplus:]
synonym: "3,7-diazanonane-1,9-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,2-tet" EXACT [IUPAC:]
synonym: "N,N'-bis(2-aminoethyl)propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylenetrimethyleneethylenetetramine" EXACT [ChemIDplus:]
synonym: "1,4,8,11-tetrazaundecane" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-bis(2-aminoethyl)-1,3-propanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "1,9-diamino-3,7-diazanonane" EXACT [ChemIDplus:]
synonym: "1,4,8,11-tetraazaundecane" EXACT [IUPAC:]
synonym: "C7H20N4" RELATED FORMULA [ChEBI:]
synonym: "NCCNCCCNCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWMHHZFHBCYGCV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1742732 "Beilstein Registry Number"
xref: Gmelin:27228 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:4741-99-5 "CAS Registry Number"
xref: ChemIDplus:4741-99-5 "CAS Registry Number"
is_a: CHEBI:39166
is_a: CHEBI:39474

[Term]
id: CHEBI:45718
name: 3,3,3-tetramine
alt_id: CHEBI:30349
alt_id: CHEBI:245451
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" EXACT [ChemIDplus:]
synonym: "N,N'-bis(3-aminopropyl)-1,3-propanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "1,5,9,13-tetraazatridecane" EXACT [IUPAC:]
synonym: "3,3,3-tet" EXACT [IUPAC:]
synonym: "C9H24N4" RELATED FORMULA [ChEBI:]
synonym: "NCCCNCCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAXCZCOUDLENMH-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:28050 "Gmelin Registry Number"
xref: ChemIDplus:4605-14-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:4605-14-5 "CAS Registry Number"
xref: Beilstein:1747474 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:58704
is_a: CHEBI:39474
is_a: CHEBI:39166

[Term]
id: CHEBI:30631
name: tris(2-aminoethyl)amine
alt_id: CHEBI:122958
def: "A tetraamine that has formula C6H18N4." []
synonym: "tren" EXACT [IUPAC:]
synonym: "N,N-bis(2-aminoethyl)ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',2''-triaminotriethylamine" EXACT [IUPAC:]
synonym: "tris(2-aminoethyl)amine" EXACT [IUPAC:]
synonym: "N,N-bis(2-aminoethyl)-1,2-ethanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H18N4" RELATED FORMULA [ChEBI:]
synonym: "NCCN(CCN)CCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H18N4/c7-1-4-10(5-2-8)6-3-9/h1-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBYLVOKEDDQJDY-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1739626 "Beilstein Registry Number"
xref: Gmelin:27074 "Gmelin Registry Number"
xref: ChemIDplus:4097-89-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:4097-89-6 "CAS Registry Number"
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)c2cccc(O)c2O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27-29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QORASAFRNIETBA-BIHGAMHLCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51954
relationship: has_functional_parent CHEBI:30631

[Term]
id: CHEBI:39476
name: 3,2,3-tetramine
alt_id: CHEBI:529763
def: "A tetraamine that has formula C8H22N4." []
synonym: "N,N'-bis(gamma-aminopropyl)diaminoethane" EXACT [ChemIDplus:]
synonym: "N,N''-ethylenebis-1,3-propanediamine" EXACT [ChemIDplus:]
synonym: "N,N'-bis(3-aminopropyl)ethylenediamine" EXACT [ChemIDplus:]
synonym: "N,N'-di(3-aminopropyl)-1,2-ethylenediamine" EXACT [ChemIDplus:]
synonym: "1,5,8,12-tetraazadodecane" EXACT [ChemIDplus:]
synonym: "N,N'-bis(3-aminopropyl)-1,2-diaminoethane" EXACT [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" EXACT [ChemIDplus:]
synonym: "C8H22N4" RELATED FORMULA [ChEBI:]
synonym: "NCCCNCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H22N4/c9-3-1-5-11-7-8-12-6-2-4-10/h11-12H,1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXFCIXRFAJRBSG-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2203748 "Beilstein Registry Number"
xref: Gmelin:50630 "Gmelin Registry Number"
xref: ChemIDplus:10563-26-5 "CAS Registry Number"
is_a: CHEBI:39166
is_a: CHEBI:39474

[Term]
id: CHEBI:39474
name: polyazaalkane
synonym: "polyazaalkanes" EXACT [ChEBI:]
is_a: CHEBI:51349
is_a: CHEBI:46686

[Term]
id: CHEBI:49798
name: tetraethylenepentamine
alt_id: CHEBI:49797
alt_id: CHEBI:331313
alt_id: CHEBI:35007
def: "A polyazaalkane that has formula C8H23N5." []
synonym: "1,4,7,10,13-pentaazatridecane" EXACT [NIST Chemistry WebBook:]
synonym: "3,6,9-triazaundecamethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-(2-aminoethyl)-N'-{2-[(2-aminoethyl)amino]ethyl}ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "TEPA" EXACT [NIST Chemistry WebBook:]
synonym: "1,11-Diamino-3,6,9-triazaundecane" EXACT [KEGG COMPOUND:]
synonym: "Tetraethylenepentamine" EXACT [KEGG COMPOUND:]
synonym: "3,6,9-triazaundecane-1,11-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-(2-aminoethyl)-N'-[2-[(2-aminoethyl)amino]ethyl]-1,2-ethanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "tetren" EXACT [IUPAC:]
synonym: "Tetraethylenpentamin" EXACT [ChEBI:]
synonym: "C8H23N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCNCCNCCNCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAGUFWYHJQFNRV-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14690 "KEGG COMPOUND"
xref: Beilstein:506966 "Beilstein Registry Number"
xref: Gmelin:51196 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:112-57-2 "CAS Registry Number"
xref: ChemIDplus:112-57-2 "CAS Registry Number"
xref: KEGG COMPOUND:112-57-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "N-(2-aminoethyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(AMINOETHYL)AMINO-4-AMINOBUTANE" EXACT [MSDchem:]
synonym: "N-(2-aminoethyl)-1,4-butanediamine" EXACT [ChemIDplus:]
synonym: "C6H17N3" RELATED FORMULA [ChEBI:]
synonym: "NCCCCNCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRPPEXGZBZBARW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:P24 "MSDchem"
xref: ChemIDplus:35513-87-2 "CAS Registry Number"
xref: Beilstein:2321894 "Beilstein Registry Number"
xref: Gmelin:1006195 "Gmelin Registry Number"
is_a: CHEBI:39474

[Term]
id: CHEBI:16841
name: bis(3-aminopropyl)amine
alt_id: CHEBI:140935
alt_id: CHEBI:13912
alt_id: CHEBI:22890
alt_id: CHEBI:3117
def: "A polyazaalkane that has formula C6H17N3." []
synonym: "norspermidine" EXACT [ChemIDplus:]
synonym: "3,3-diaminodipropylamine" EXACT [ChemIDplus:]
synonym: "4-azaheptane-1,7-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "3,3'-iminobis(propylamine)" EXACT [ChemIDplus:]
synonym: "1,7-diamino-4-azaheptane" EXACT [ChemIDplus:]
synonym: "N-3-aminopropyl-1,3-diaminopropane" EXACT [NIST Chemistry WebBook:]
synonym: "dipropylenetriamine" EXACT [ChemIDplus:]
synonym: "3,3'-iminodi(propylamine)" EXACT [ChemIDplus:]
synonym: "N-(3-aminopropyl)propane-1,3-diamine" EXACT [IUPAC:]
synonym: "N-(3-aminopropyl)-1,3-propanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "3,3'-azanediyldi(propanamine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(3-aminopropyl)amine" EXACT [KEGG COMPOUND:]
synonym: "3,3'-Iminobispropylamine" EXACT [KEGG COMPOUND:]
synonym: "C6H17N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTBHHUPVCYLGQO-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:56-18-8 "CAS Registry Number"
xref: ChemIDplus:1071254 "Beilstein Registry Number"
xref: Gmelin:26839 "Gmelin Registry Number"
xref: ChemIDplus:56-18-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03375 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-18-8 "CAS Registry Number"
is_a: CHEBI:39474


[Term]
id: CHEBI:15746
name: spermine
alt_id: CHEBI:45583
alt_id: CHEBI:15098
alt_id: CHEBI:130697
alt_id: CHEBI:9219
alt_id: CHEBI:26734
def: "A 10-carbon aliphatic polyamine with broad actions on cellular metabolism." []
synonym: "4,9-diaza-1,12-dodecanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-bis(3-aminopropyl)butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,9-diazadodecane-1,12-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "SPERMINE" EXACT [MSDchem:]
synonym: "Spermine" EXACT [KEGG COMPOUND:]
synonym: "N,N'-Bis(3-aminopropyl)-1,4-butanediamine" EXACT [KEGG COMPOUND:]
synonym: "C10H26N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCNCCCCNCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFNFFQXMRSDOHW-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:454653 "Gmelin Registry Number"
xref: ChemIDplus:71-44-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:71-44-3 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: ChemIDplus:1750791 "Beilstein Registry Number"
xref: MSDchem:SPM "MSDchem"
xref: KEGG COMPOUND:71-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00750 "KEGG COMPOUND"
is_a: CHEBI:39474
relationship: has_role CHEBI:52206

[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" EXACT [ChEBI:]
synonym: "N-Acetyldiamine" EXACT [KEGG COMPOUND:]
synonym: "an N-acetyldiamine" EXACT [UniProt:]
xref: KEGG COMPOUND:C02297 "KEGG COMPOUND"
is_a: CHEBI:23666

[Term]
id: CHEBI:17768
name: N-acetylputrescine
alt_id: CHEBI:21629
alt_id: CHEBI:228103
alt_id: CHEBI:7222
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLZGKIDSEJWEDW-FZOZFQFYCJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18233-70-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02714 "KEGG COMPOUND"
is_a: CHEBI:35414

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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02311 "KEGG COMPOUND"
is_a: CHEBI:23666

[Term]
id: CHEBI:35411
name: alkane-alpha,omega-diamine
alt_id: CHEBI:2577
alt_id: CHEBI:22316
alt_id: CHEBI:10204
alt_id: CHEBI:13775
alt_id: CHEBI:13808
synonym: "alkane-alpha,omega-diamines" EXACT [ChEBI:]
synonym: "Alkane-alpha,omega-diamine" EXACT [KEGG COMPOUND:]
synonym: "alpha,omega-Diamine" EXACT [KEGG COMPOUND:]
synonym: "H4N2(CH2)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03687 "KEGG COMPOUND"
xref: KEGG COMPOUND:C02896 "KEGG COMPOUND"
is_a: CHEBI:35410
is_a: CHEBI:46687

[Term]
id: CHEBI:17148
name: putrescine
alt_id: CHEBI:8650
alt_id: CHEBI:14972
alt_id: CHEBI:171335
alt_id: CHEBI:45092
alt_id: CHEBI:26405
def: "An alkane-alpha,omega-diamine that has formula C4H12N2." []
synonym: "H2N(CH2)4NH2" EXACT [NIST Chemistry WebBook:]
synonym: "Putreszin" EXACT [ChEBI:]
synonym: "butane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-butylenediamine" EXACT [ChemIDplus:]
synonym: "putrescina" EXACT [ChEBI:]
synonym: "butylenediamine" EXACT [ChemIDplus:]
synonym: "1,4-tetramethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "Putrescin" EXACT [ChEBI:]
synonym: "Tetramethylendiamin" EXACT [ChEBI:]
synonym: "Tetramethylenediamine" EXACT [KEGG COMPOUND:]
synonym: "Putrescine" EXACT [KEGG COMPOUND:]
synonym: "1,4-Butanediamine" EXACT [KEGG COMPOUND:]
synonym: "1,4-DIAMINOBUTANE" EXACT [MSDchem:]
synonym: "C4H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIDHWZJUCRJVML-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-60-1 "CAS Registry Number"
xref: Beilstein:605282 "Beilstein Registry Number"
xref: Gmelin:1715 "Gmelin Registry Number"
xref: KEGG COMPOUND:110-60-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00134 "KEGG COMPOUND"
xref: MSDchem:PUT "MSDchem"
xref: ChemIDplus:110-60-1 "CAS Registry Number"
is_a: CHEBI:35411

[Term]
id: CHEBI:26406
name: N-substituted putrescine
synonym: "putrescines" EXACT [ChEBI:]
synonym: "N-substituted putrescines" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:17148
is_a: CHEBI:50441

[Term]
id: CHEBI:17417
name: N-caffeoylputrescine
alt_id: CHEBI:7254
alt_id: CHEBI:12494
alt_id: CHEBI:21684
def: "A N-substituted putrescine that has formula C13H18N2O3." []
synonym: "(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTZNZCYTXQYEHT-TUEBPCAUDB" EXACT InChIKey [ChEBI:]
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: "A N-substituted putrescine that has formula C5H13N3O." []
synonym: "1-(4-aminobutyl)urea" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Carbamoylputrescine" EXACT [KEGG COMPOUND:]
synonym: "N-carbamoylputrescine" EXACT [ChEBI:]
synonym: "N-carbamoylputrescine" EXACT [UniProt:]
synonym: "C5H13N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCNC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/f/h8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YANFYYGANIYHGI-XLKFYZMLCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00436 "KEGG COMPOUND"
xref: KEGG COMPOUND:6851-51-0 "CAS Registry Number"
is_a: CHEBI:26406

[Term]
id: CHEBI:17166
name: N-methylputrescine
alt_id: CHEBI:12610
alt_id: CHEBI:7323
alt_id: CHEBI:21771
def: "A N-substituted putrescine that has formula C5H14N2." []
synonym: "N-methylbutane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylputrescine" EXACT [KEGG COMPOUND:]
synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMIVMBYMDISYFZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02723 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKPWWGCYCSOYNQ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6536-85-2 "CAS Registry Number"
xref: Beilstein:2423955 "Beilstein Registry Number"
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
alt_id: CHEBI:295271
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" EXACT [NIST Chemistry WebBook:]
synonym: "DAPE" EXACT [ChEBI:]
synonym: "1,5-Pentanediamine" EXACT [KEGG COMPOUND:]
synonym: "Cadaverine" EXACT [KEGG COMPOUND:]
synonym: "1,5-Diaminopentane" EXACT [KEGG COMPOUND:]
synonym: "Pentamethylenediamine" EXACT [KEGG COMPOUND:]
synonym: "PENTANE-1,5-DIAMINE" EXACT [MSDchem:]
synonym: "cadaverine" EXACT [UniProt:]
synonym: "C5H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHRGRCVQAFMJIZ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1697256 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:462-94-2 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: ChemIDplus:462-94-2 "CAS Registry Number"
xref: KEGG COMPOUND:462-94-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01672 "KEGG COMPOUND"
xref: MSDchem:N2P "MSDchem"
xref: Gmelin:2310 "Gmelin Registry Number"
is_a: CHEBI:35411


[Term]
id: CHEBI:50442
name: N-substituted cadaverine
is_a: CHEBI:50441
relationship: has_functional_parent CHEBI:18127

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXKZVBUBAAGCLE-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1734399 "Beilstein Registry Number"
is_a: CHEBI:50442

[Term]
id: CHEBI:50443
name: N-(3-carboxypropanoyl)-N-hydroxycadaverine
alt_id: CHEBI:338025
def: "A N-substituted cadaverine that has formula C9H18N2O4." []
synonym: "HSC" EXACT [ChEBI:]
synonym: "4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-hydroxy-N-succinylcadaverine" EXACT [ChEBI:]
synonym: "C9H18N2O4" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCN(O)C(=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUXMGAKZQBQIAH-NDKGDYFDCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5865747 "Beilstein Registry Number"
is_a: CHEBI:50442

[Term]
id: CHEBI:30347
name: ethylenediamine
alt_id: CHEBI:155080
def: "An alkane-alpha,omega-diamine in which the alkane is ethane." []
synonym: "en" EXACT [IUPAC:]
synonym: "ethylenediamine" EXACT [IUPAC:]
synonym: "1,2-ethanediamine" EXACT [IUPAC:]
synonym: "ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8N2" RELATED FORMULA [ChEBI:]
synonym: "NCCN" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C2H8N2/c3-1-2-4/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIICEJLVQHRZGT-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3692019 "PubMed citation"
xref: Beilstein:605263 "Beilstein Registry Number"
xref: ChemIDplus:107-15-3 "CAS Registry Number"
xref: Gmelin:1098 "Gmelin Registry Number"
xref: KEGG DRUG:D01114 "KEGG DRUG"
xref: NIST Chemistry WebBook:107-15-3 "CAS Registry Number"
is_a: CHEBI:35411
relationship: has_parent_hydride CHEBI:42266

[Term]
id: CHEBI:31577
name: ethylenediamine derivative
relationship: has_functional_parent CHEBI:30347

[Term]
id: CHEBI:6762
name: mepyramine
alt_id: CHEBI:110661
def: "An ethylenediamine derivative that has formula C17H23N3O." []
synonym: "N-(p-methoxybenzyl)-N',N'-dimethyl-N-(alpha-pyridyl)ethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "N',N'-dimethyl-N-(p-methoxybenzyl)-N-(2-pyridyl)ethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-[(4-methoxyphenyl)methyl]-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "Mepyramine" EXACT [KEGG COMPOUND:]
synonym: "Pyrilamine" EXACT [KEGG COMPOUND:]
synonym: "pyranisamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YECBIJXISLIIDS-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:91-84-9 "CAS Registry Number"
xref: ChemIDplus:91-84-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:91-84-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11798 "KEGG COMPOUND"
xref: Gmelin:877512 "Gmelin Registry Number"
xref: Beilstein:269019 "Beilstein Registry Number"
relationship: has_role CHEBI:37955
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" EXACT [ChEBI:]
synonym: "tetramethyldiaminoethane" EXACT [ChemIDplus:]
synonym: "N,N,N',N'-tetramethylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "tmen" EXACT [IUPAC:]
synonym: "TMEDA" EXACT [ChemIDplus:]
synonym: "N,N,N',N'-tetramethyl-1,2-ethanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H16N2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCN(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWYHDKDOAIKMQN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-18-9 "CAS Registry Number"
xref: ChemIDplus:110-18-9 "CAS Registry Number"
xref: Beilstein:1732991 "Beilstein Registry Number"
xref: Gmelin:2707 "Gmelin Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
is_a: CHEBI:31577

[Term]
id: CHEBI:6820
name: methapyrilene
def: "An ethylenediamine derivative that has formula C14H19N3S." []
synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-(2-thienylmethyl)ethane-1,2-diamine" EXACT [IUPAC:]
synonym: "methypyrilene" EXACT [ChEBI:]
synonym: "Methapyrilene" EXACT [KEGG COMPOUND:]
synonym: "N,N-dimethyl-N'-pyridin-2-yl-N'-[(thiophen-2-yl)methyl]ethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Histadyl" EXACT [NIST Chemistry WebBook:]
synonym: "Pyrathyn" EXACT [ChemIDplus:]
synonym: "Lullamin" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-dimethyl-N'-pyrid-2-yl-N'-2-thenylethylenediamine" EXACT [ChemIDplus:]
synonym: "thenylpyramine" EXACT [ChemIDplus:]
synonym: "N-(alpha-pyridyl)-N-(alpha-thenyl)-N',N'-dimethylethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-[[2-(dimethylamino)ethyl]-2-thenylamino]pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C14H19N3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCN(Cc1cccs1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNJJXZKZRAWDPF-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:91-80-5 "CAS Registry Number"
xref: Beilstein:220729 "Beilstein Registry Number"
xref: ChemIDplus:91-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:91-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11114 "KEGG COMPOUND"
relationship: has_role CHEBI:37955
is_a: CHEBI:31577

[Term]
id: CHEBI:38213
name: methapyrilene hydrochloride
synonym: "Thenylpyramine hydrochloride" EXACT [ChemIDplus:]
synonym: "2-((2-(Dimethylamino)ethyl)-2-thenylamino)pyridine monohydrochloride" EXACT [ChemIDplus:]
synonym: "Thenylene hydrochloride" EXACT [ChemIDplus:]
synonym: "Methoxylene" EXACT [ChemIDplus:]
synonym: "methypyrilene hydrochloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BONORRGKLJBGRV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:135-23-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:6820

[Term]
id: CHEBI:30991
name: tris(ethylenediamine)iron(3+)
def: "An ethylenediamine derivative that has formula C6H24FeN6." []
synonym: "[FeEn3](3+)" EXACT [MolBase:]
synonym: "[Fe(en)3](3+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C2H8N2.Fe/c3*3-1-2-4;/h3*1-4H2;/q;;;+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLOZXXSIEHRGPX-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:985414 "Gmelin Registry Number"
xref: MolBase:112 "MolBase"
is_a: CHEBI:33892
is_a: CHEBI:31577

[Term]
id: CHEBI:15725
name: trimethylenediamine
alt_id: CHEBI:14901
alt_id: CHEBI:39528
alt_id: CHEBI:26285
alt_id: CHEBI:519
alt_id: CHEBI:11166
alt_id: CHEBI:392993
def: "Organic compound comprising a propane skeleton with amino substituents at positions 1 and 3." []
synonym: "tn" EXACT [IUPAC:]
synonym: "propane-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-DIAMINOPROPANE" EXACT [MSDchem:]
synonym: "1,3-Propanediamine" EXACT [KEGG COMPOUND:]
synonym: "Propane-1,3-diamine" EXACT [KEGG COMPOUND:]
synonym: "Trimethylenediamine" EXACT [KEGG COMPOUND:]
synonym: "1,3-Diaminopropane" EXACT [KEGG COMPOUND:]
synonym: "C3H10N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFNJVJPLKCPIBV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:109-76-2 "CAS Registry Number"
xref: Gmelin:1298 "Gmelin Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: ChemIDplus:109-76-2 "CAS Registry Number"
xref: Beilstein:605277 "Beilstein Registry Number"
xref: MSDchem:13D "MSDchem"
xref: KEGG COMPOUND:109-76-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00986 "KEGG COMPOUND"
is_a: CHEBI:35411


[Term]
id: CHEBI:39618
name: hexane-1,6-diamine
alt_id: CHEBI:207905
def: "A C6 alkane-alpha,omega-diamine" []
synonym: "1,6-hexanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "1,6-hexamethylenediamine" EXACT [ChemIDplus:]
synonym: "diaminohexane" EXACT [ChEBI:]
synonym: "1,6-diaminohexane" EXACT [ChemIDplus:]
synonym: "1,6-hexylenediamine" EXACT [ChemIDplus:]
synonym: "HEX-NH2" EXACT [ChEBI:]
synonym: "hexamethylene diamine" EXACT [ChemIDplus:]
synonym: "1,6-diamino-n-hexane" EXACT [NIST Chemistry WebBook:]
synonym: "hexylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "HEXANE-1,6-DIAMINE" EXACT [MSDchem:]
synonym: "HMDA" EXACT [ChemIDplus:]
synonym: "H2N(CH2)6NH2" EXACT [NIST Chemistry WebBook:]
synonym: "hexane-1,6-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexamethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H16N2" RELATED FORMULA [ChEBI:]
synonym: "NCCCCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAQMVNRVTILPCV-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:124-09-4 "CAS Registry Number"
xref: MSDchem:16D "MSDchem"
xref: Gmelin:2578 "Gmelin Registry Number"
xref: ChemIDplus:1098307 "Beilstein Registry Number"
xref: CiteXplore:6182245 "PubMed citation"
xref: ChemIDplus:124-09-4 "CAS Registry Number"
is_a: CHEBI:35411
relationship: has_parent_hydride CHEBI:29021

[Term]
id: CHEBI:35413
name: methanediamine
def: "An aminal that has formula CH6N2." []
synonym: "diaminomethane" EXACT [ChemIDplus:]
synonym: "methanediamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6N2" RELATED FORMULA [ChEBI:]
synonym: "NCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH6N2/c2-1-3/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTWNYYOXLSILQN-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:163933 "Gmelin Registry Number"
xref: Beilstein:1696889 "Beilstein Registry Number"
xref: ChemIDplus:2372-88-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "pn" EXACT [IUPAC:]
synonym: "propylenediamine" EXACT [IUPAC:]
synonym: "propane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Diaminopropane" EXACT [ChemIDplus:]
synonym: "C3H10N2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOHJOMMDDJHIJH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:25709 "Gmelin Registry Number"
xref: Beilstein:605274 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:78-90-0 "CAS Registry Number"
xref: ChemIDplus:78-90-0 "CAS Registry Number"
is_a: CHEBI:23666

[Term]
id: CHEBI:5962
name: irgarol 1051
def: "A diamine that has formula C11H19N5S." []
synonym: "Cybutryne" EXACT [ChemIDplus:]
synonym: "N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Irgarol 1051" EXACT BRAND_NAME [ChEBI:]
synonym: "C11H19N5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSc1nc(NC2CC2)nc(NC(C)(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDHLIWCXDDZUFH-KSKJGAJJCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28159-98-0 "CAS Registry Number"
xref: Beilstein:792218 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10927 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:30259
is_a: CHEBI:23666
relationship: has_role CHEBI:51076

[Term]
id: CHEBI:51079
name: GS26575
def: "A diamine that has formula C8H15N5S." []
synonym: "M1" EXACT [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" EXACT [ChEBI:]
synonym: "C8H15N5S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(N)nc(NC(C)(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)/f/h13H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWWBDLRPMWTLRX-YBWHEODUCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:30125-65-6 "CAS Registry Number"
xref: Beilstein:516009 "Beilstein Registry Number"
is_a: CHEBI:23666
relationship: has_parent_hydride CHEBI:30259
relationship: has_role CHEBI:51076
relationship: has_role CHEBI:25212

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VONUTDHPPXOPTC-XQMQJMAZCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:614667 "Beilstein Registry Number"
xref: Beilstein:5498-16-8 "CAS Registry Number"
is_a: CHEBI:23666
relationship: has_role CHEBI:51076
relationship: has_parent_hydride CHEBI:30259
relationship: has_role CHEBI:25212

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDHRLUOJUPMUQM-KSKJGAJJCP" EXACT InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:30259
is_a: CHEBI:23666
relationship: has_role CHEBI:25212
relationship: has_role CHEBI:51076

[Term]
id: CHEBI:8356
name: pramipexole
alt_id: CHEBI:188815
def: "A diamine that has formula C10H17N3S." []
synonym: "pramipexole" RELATED INN [WHO MedNet:]
synonym: "2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N(sup 6)-propyl-, (S)-" EXACT [ChemIDplus:]
synonym: "pramipexolum" EXACT 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" EXACT INN [WHO MedNet:]
synonym: "(-)-Pramipexole" EXACT [ChemIDplus:]
synonym: "C10H17N3S" RELATED FORMULA [ChEBI:]
synonym: "CCCN[C@H]1CCc2nc(N)sc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FASDKYOPVNHBLU-YIVNQYFNDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:104632-26-0 "CAS Registry Number"
xref: Beilstein:6479326 "Beilstein Registry Number"
xref: Patent:EP186087 "Patent"
xref: KEGG DRUG:D05575 "KEGG DRUG"
xref: DrugBank:DB00413 "DrugBank"
xref: Patent:US4886812 "Patent"
is_a: CHEBI:37947
is_a: CHEBI:23666
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:51065

[Term]
id: CHEBI:51344
name: benzathine
alt_id: CHEBI:425745
def: "A diamine that has formula C16H20N2." []
synonym: "N,N'-dibenzylethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-dibenzylethane-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DBED" EXACT [ChemIDplus:]
synonym: "1,2-bis(benzylamino)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-dibenzyl-1,2-ethylenediamine" EXACT [NIST Chemistry WebBook:]
synonym: "C16H20N2" RELATED FORMULA [ChEBI:]
synonym: "C(CNCc1ccccc1)NCc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUHORIMYRDESRB-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:140-28-3 "CAS Registry Number"
xref: Beilstein:786668 "Beilstein Registry Number"
xref: Gmelin:1224731 "Gmelin Registry Number"
xref: ChemIDplus:140-28-3 "CAS Registry Number"
xref: Patent:DE98031 "Patent"
xref: Patent:US2773098 "Patent"
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: "benzenediamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "diaminobenzene" EXACT [ChEBI:]
synonym: "C6H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:23666

[Term]
id: CHEBI:34043
name: 1,2-phenylenediamine
alt_id: CHEBI:211490
def: "Benzene substituted with two amino groups ortho to each other." []
synonym: "2-Phenylene diamine" EXACT [KEGG COMPOUND:]
synonym: "o-Phenylenediamine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoaniline" EXACT [ChemIDplus:]
synonym: "1,2-Diaminobenzene" EXACT [KEGG COMPOUND:]
synonym: "benzene-1,2-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylene-1,2-dimaine" EXACT [ChEBI:]
synonym: "OPDA" RELATED [ChemIDplus:]
synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEYOCULIXLDCMW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:606074 "Beilstein Registry Number"
xref: CiteXplore:2420897 "PubMed citation"
xref: NIST Chemistry WebBook:95-54-5 "CAS Registry Number"
xref: KEGG COMPOUND:95-54-5 "CAS Registry Number"
xref: ChemIDplus:95-54-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14402 "KEGG COMPOUND"
is_a: CHEBI:51402
is_a: CHEBI:50047
is_a: CHEBI:50860
is_a: CHEBI:35352
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" EXACT [KEGG COMPOUND:]
synonym: "3-Aminoaniline" EXACT [ChemIDplus:]
synonym: "1,3-Benzenediamine" EXACT [KEGG COMPOUND:]
synonym: "3-Phenylenediamine" EXACT [ChemIDplus:]
synonym: "1,3-Diaminobenzene" EXACT [ChemIDplus:]
synonym: "m-Phenylenediamine" EXACT [KEGG COMPOUND:]
synonym: "benzene-1,3-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc(N)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZCQRUWWHSTZEM-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-45-2 "CAS Registry Number"
xref: Beilstein:471357 "Beilstein Registry Number"
xref: KEGG COMPOUND:108-45-2 "CAS Registry Number"
xref: CiteXplore:1395635 "PubMed citation"
xref: KEGG COMPOUND:C02454 "KEGG COMPOUND"
xref: KEGG COMPOUND:25265-76-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-45-2 "CAS Registry Number"
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: "p-Phenylenediamine" EXACT [ChemIDplus:]
synonym: "4-Aminoaniline" EXACT [ChemIDplus:]
synonym: "pPDA" EXACT [ChEBI:]
synonym: "PPD" RELATED [ChEBI:]
synonym: "1,4-Benzenediamine" EXACT [ChemIDplus:]
synonym: "p-phenylenediamine base" EXACT [ChEBI:]
synonym: "para-phenylenediamine" EXACT [ChEBI:]
synonym: "benzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Diaminobenzene" EXACT [ChemIDplus:]
synonym: "PPDA" EXACT [ChEBI:]
synonym: "4-phenylenediamine" EXACT [ChEMBL:]
synonym: "C6H8N2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBCKQZAAMUWICA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:106-50-3 "CAS Registry Number"
xref: CiteXplore:10771133 "PubMed citation"
xref: CiteXplore:9540973 "PubMed citation"
xref: CiteXplore:18844695 "PubMed citation"
xref: CiteXplore:8735869 "PubMed citation"
xref: CiteXplore:1395635 "PubMed citation"
xref: Beilstein:749029 "Beilstein Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
xref: CiteXplore:19469519 "PubMed citation"
xref: NIST Chemistry WebBook:106-50-3 "CAS Registry Number"
xref: ChEMBL:17827020 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGIHQYAWBCFNPY-AZOCGYLKBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:125-92-8 "CAS Registry Number"
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" EXACT [SUBMITTER:]
synonym: "1,5-Naphthalenediamine" EXACT [ChemIDplus:]
synonym: "1,5-Naphthylenediamine" EXACT [ChemIDplus:]
synonym: "1,5-diaminonaphthalene" EXACT [SUBMITTER:]
synonym: "naphthalene-1,5-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-Diaminonaphthalene" EXACT [ChemIDplus:]
synonym: "C10H10N2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc2c(N)cccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQSABULTKYLFEV-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2243-62-1 "CAS Registry Number"
xref: ChemIDplus:2243-62-1 "CAS Registry Number"
xref: Beilstein:907947 "Beilstein Registry Number"
is_a: CHEBI:53009
relationship: has_role CHEBI:50903

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H14N2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-7,14H,8-9,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NULAJYZBOLVQPQ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:551-09-7 "CAS Registry Number"
xref: Beilstein:2803527 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2-methylbenzene-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Toluenediamine" EXACT [ChemIDplus:]
synonym: "2-Methyl-1,4-benzenediamine" EXACT [ChemIDplus:]
synonym: "2,5-Diaminotoluene" EXACT [ChemIDplus:]
synonym: "2,5-Toluenediamine" EXACT [ChemIDplus:]
synonym: "C7H10N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(N)ccc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10N2/c1-5-4-6(8)2-3-7(5)9/h2-4H,8-9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBCSAIDCZQSFQH-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:774521 "Beilstein Registry Number"
xref: CiteXplore:18844695 "PubMed citation"
xref: ChemIDplus:95-70-5 "CAS Registry Number"
is_a: CHEBI:23666
relationship: has_parent_hydride CHEBI:17578

[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" EXACT [IUPAC:]
synonym: "aminals" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]N([*])C([*])([*])N([*])[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:50047

[Term]
id: CHEBI:22478
name: amino alcohol
synonym: "amino alcohols" EXACT [ChEBI:]
synonym: "amino alcohol" EXACT [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" EXACT [ChEBI:]
synonym: "2-amino-1-methylethyl dihydrogen phosphate" EXACT [IUPAC:]
synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:]
synonym: "CC(CN)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-JYEHRPOACU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:19030
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" EXACT [IUPAC:]
synonym: "(R)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-1-Aminopropan-2-ol O-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H10NO4P" RELATED FORMULA [ChEBI:]
synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](CN)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-SNDWBLFFDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04122 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28293
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" EXACT [IUPAC:]
synonym: "(S)-1-Aminopropan-2-yl phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-1-Aminopropan-2-ol O-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](CN)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m0/s1/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBOLZUJJGUZUDC-KYQVMWTHDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04126 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28390
is_a: CHEBI:19029

[Term]
id: CHEBI:15675
name: (2R)-1-aminopropan-2-ol
alt_id: CHEBI:10963
alt_id: CHEBI:303
alt_id: CHEBI:18642
def: "A 1-aminopropan-2-ol that has formula C3H9NO." []
synonym: "(2R)-1-aminopropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-1-aminopropan-2-ol" EXACT [UniProt:]
synonym: "(R)-1-Amino-2-propanol" EXACT [KEGG COMPOUND:]
synonym: "(R)-1-Aminopropan-2-ol" EXACT [KEGG COMPOUND:]
synonym: "(R)-1-amino-2-propanol" EXACT [ChEBI:]
synonym: "(R)-1-aminopropan-2-ol" EXACT [ChEBI:]
synonym: "C3H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXKKHQJGJAFBHI-GSVOUGTGBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:35320-23-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03194 "KEGG COMPOUND"
is_a: CHEBI:19030

[Term]
id: CHEBI:22501
name: aminodiol
is_a: CHEBI:22478

[Term]
id: CHEBI:46968
name: 2-aminooctadecane-1,3-diol
alt_id: CHEBI:150436
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTKJDMGTUTTYMP-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1772584 "Beilstein Registry Number"
is_a: CHEBI:35785
is_a: CHEBI:22501

[Term]
id: CHEBI:16566
name: sphinganine
alt_id: CHEBI:582404
alt_id: CHEBI:26737
alt_id: CHEBI:26736
alt_id: CHEBI:549953
alt_id: CHEBI:606484
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" EXACT [ChemIDplus:]
synonym: "octadecasphinganine" EXACT [ChemIDplus:]
synonym: "(2S,3R)-2-amino-1,3-octadecanediol" EXACT [ChemIDplus:]
synonym: "sphinganine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythro-C18-dihydrosphingosine" EXACT [ChemIDplus:]
synonym: "(R-(R*,S*))-2-aminooctadecane-1,3-diol" EXACT [ChemIDplus:]
synonym: "(2S,3R)-2-aminooctadecane-1,3-diol" EXACT [JCBN:]
synonym: "C18-dihydrosphingosine" EXACT [ChemIDplus:]
synonym: "D-erythro-2-amino-1,3-octadecanediol" EXACT [ChemIDplus:]
synonym: "Safingol" EXACT [ChemIDplus:]
synonym: "Dihydrosphingosine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-1,3-dihydroxyoctadecane" EXACT [KEGG COMPOUND:]
synonym: "Sphinganine" EXACT [KEGG COMPOUND:]
synonym: "C18H39NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHBN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP01020001 "LIPID MAPS instance"
xref: Beilstein:1724230 "Beilstein Registry Number"
xref: ChemIDplus:764-22-7 "CAS Registry Number"
xref: KEGG COMPOUND:764-22-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00836 "KEGG COMPOUND"
is_a: CHEBI:46968


[Term]
id: CHEBI:27423
name: D-glucosylsphinganine
alt_id: CHEBI:21011
alt_id: CHEBI:4175
relationship: has_functional_parent CHEBI:16566
is_a: CHEBI:36527

[Term]
id: CHEBI:46961
name: phytosphingosine
alt_id: CHEBI:26123
alt_id: CHEBI:31999
alt_id: CHEBI:500148
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AERBNCYCJBRYDG-KSZLIROEBM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP01030001 "LIPID MAPS instance"
xref: Beilstein:1725301 "Beilstein Registry Number"
xref: ChemIDplus:554-62-1 "CAS Registry Number"
xref: KEGG COMPOUND:554-62-1 "CAS Registry Number"
xref: KEGG COMPOUND:C12144 "KEGG COMPOUND"
is_a: CHEBI:35785
relationship: has_functional_parent CHEBI:16566

[Term]
id: CHEBI:31998
name: phytoceramide
synonym: "Ceramide II" EXACT [KEGG COMPOUND:]
synonym: "Phytoceramide" EXACT [KEGG COMPOUND:]
synonym: "N-Acyl-4-hydroxysphinganine" EXACT [KEGG COMPOUND:]
synonym: "phytoceramides" EXACT [ChEBI:]
synonym: "C19H38NO4R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C12145 "KEGG COMPOUND"
xref: LIPID MAPS:LMSP01030000 "LIPID MAPS instance"
is_a: CHEBI:17761
relationship: has_functional_parent CHEBI:46961

[Term]
id: CHEBI:52373
name: N-(24-hydroxytetracosanyl)phytosphingosine
def: "A phytoceramide that has formula C42H85NO5." []
synonym: "N-[(1R,2S,3S)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]-24-hydroxytetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ceramide-3 (phytosphingosine:NC24:omegaOH)" EXACT [ChEBI:]
synonym: "cer3_24" EXACT [ChEBI:]
synonym: "ceramide-3 (phytosphingosine:N-C24:0OH)" EXACT [ChEBI:]
synonym: "C42H85NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C42H85NO5/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-40(46)42(48)39(38-45)43-41(47)36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-44/h39-40,42,44-46,48H,2-38H2,1H3,(H,43,47)/t39-,40+,42-/m0/s1/f/h43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSHYNGFWVLZFGM-HXMXQLLADQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:52374
name: N-(26-hydroxyhexacosanyl)phytosphingosine
def: "A phytoceramide that has formula C44H89NO5." []
synonym: "ceramide-3 (phytosphingosine:N-C26:0OH)" EXACT [ChEBI:]
synonym: "N-[(1R,2S,3S)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]-26-hydroxyhexacosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cer3_26" EXACT [ChEBI:]
synonym: "ceramide-3 (phytosphingosine:NC26:omegaOH)" EXACT [ChEBI:]
synonym: "C44H89NO5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C44H89NO5/c1-2-3-4-5-6-7-8-22-25-28-31-34-37-42(48)44(50)41(40-47)45-43(49)38-35-32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33-36-39-46/h41-42,44,46-48,50H,2-40H2,1H3,(H,45,49)/t41-,42+,44-/m0/s1/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COPMYEMNKJZCGO-ODAUKUKJDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:52979
name: N-tetracosanylphytosphingosine
alt_id: CHEBI:52418
alt_id: CHEBI:52963
def: "A phytoceramide compound having a tetracosanyl group attached to the nitrogen atom." []
synonym: "cer2_24" EXACT [ChEBI:]
synonym: "ceramide-2 (phytosphingosine:N-C24:0)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZESJDNWGTANZCC-HXMXQLLADG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31998

[Term]
id: CHEBI:52980
name: N-hexacosanylphytosphingosine
alt_id: CHEBI:52419
alt_id: CHEBI:52964
def: "A phytoceramide compound having a hexacosanyl group attached to the nitrogen atom." []
synonym: "ceramide-2 (phytosphingosine:N-C26:0)" EXACT [ChEBI:]
synonym: "cer2_26" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKRXVCWVXYHWOD-ODAUKUKJDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31998

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYGOSKULTISFCW-KNKZTAALDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8657010 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:46961
is_a: CHEBI:35786

[Term]
id: CHEBI:53004
name: inositol-P-ceramide
def: "A ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." []
synonym: "1-{[{[(2S,3S,4R)-3,4-dihydroxy-2-[(2-hydroxyhexacosanoyl)amino]octadecyl]oxy}(hydroxy)phosphoryl]oxy}-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPC" EXACT [SUBMITTER:]
synonym: "C50H100NO13P" 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@H](O)CCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h51,61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMXMKGYRVPAIJJ-WLCBABOFDN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7957179 "PubMed citation"
is_a: CHEBI:24847
is_a: CHEBI:46970
relationship: has_functional_parent CHEBI:46961
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:53005
name: inositol phosphomannosylinositol phosphoceramide
def: "A mannosylinositol phosphorylceramide compound having an inositol-1-phosphoryl group attached to the 4-position of the mannose residue and a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen." []
synonym: "MIP2C" EXACT [SUBMITTER:]
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](CO)[C@@H](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@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)49(71)50(72)58(56(60)78)86-62-55(77)54(76)57(44(39-64)85-62)87-91(82,83)89-59-51(73)47(69)46(68)48(70)52(59)74/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/f/h63,80,82H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLRAWGAIAQKMSU-JZRIURRGDM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7957179 "PubMed citation"
is_a: CHEBI:25168
is_a: CHEBI:24847
is_a: CHEBI:46970
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:46961

[Term]
id: CHEBI:31488
name: dihydroceramide
synonym: "N-Acylsphinganine" EXACT [KEGG COMPOUND:]
synonym: "Dihydroceramide" EXACT [KEGG COMPOUND:]
synonym: "N-acylsphinganines" EXACT [LIPID MAPS:]
synonym: "dihydroceramides" EXACT [ChEBI:]
synonym: "C19H38NO3R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMSP0202 "LIPID MAPS class"
xref: KEGG COMPOUND:C12126 "KEGG COMPOUND"
is_a: CHEBI:17761
relationship: has_functional_parent CHEBI:16566

[Term]
id: CHEBI:52371
name: N-(24-hydroxytetracosanyl)sphinganine
def: "A dihydroceramide compound having a 24-hydroxytetracosanyl group attached to the nitrogen atom." []
synonym: "N-(24-hydroxytetracosanyl)-dihydrosphingosine" EXACT [ChEBI:]
synonym: "ceramide-2' (sphinganine:N-C24:0OH)" EXACT [ChEBI:]
synonym: "N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-24-hydroxytetracosanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cer2'_24" EXACT [ChEBI:]
synonym: "ceramide-2' (sphinganine:NC24:omegaOH)" EXACT [ChEBI:]
synonym: "C42H85NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C42H85NO4/c1-2-3-4-5-6-7-8-18-21-24-27-30-33-36-41(46)40(39-45)43-42(47)37-34-31-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-29-32-35-38-44/h40-41,44-46H,2-39H2,1H3,(H,43,47)/t40-,41+/m0/s1/f/h43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQGNZSWBCQGWAO-ICJGNLJKDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31488
relationship: has_functional_parent CHEBI:16566

[Term]
id: CHEBI:52372
name: N-(26-hydroxyhexacosanyl)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-(26-hydroxytetracosanyl)-dihydrosphingosine" EXACT [ChEBI:]
synonym: "ceramide-2'(sphinganine:NC24:omegaOH)" EXACT [ChEBI:]
synonym: "cer2'_26" EXACT [ChEBI:]
synonym: "ceramide-2' (sphinganine:N-C26:0OH)" EXACT [ChEBI:]
synonym: "C44H89NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C44H89NO4/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-38-43(48)42(41-47)45-44(49)39-36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-40-46/h42-43,46-48H,2-41H2,1H3,(H,45,49)/t42-,43+/m0/s1/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZMFWWLYDZUCKQ-GSHKPCJWDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:31488

[Term]
id: CHEBI:52961
name: N-tetracosanylsphinganine
def: "A dihydroceramide compound having a tetracosanyl 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)" EXACT [LIPID MAPS:]
synonym: "N-(tetracosanoyl)-sphinganine" EXACT [LIPID MAPS:]
synonym: "C24DH Cer" EXACT [LIPID MAPS:]
synonym: "ceramide-1 (sphinganine:N-C24:0)" EXACT [ChEBI:]
synonym: "C42H85NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPLYVSYSBPLDOA-ICJGNLJKDC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP02020012 "LIPID MAPS instance"
xref: Beilstein:1730295 "Beilstein Registry Number"
is_a: CHEBI:31488
relationship: has_functional_parent CHEBI:16566

[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)" EXACT [LIPID MAPS:]
synonym: "N-(hexacosanoyl)-sphinganine" EXACT [LIPID MAPS:]
synonym: "C26DH Cer" EXACT [LIPID MAPS:]
synonym: "ceramide-1 (sphinganine:N-C26:0)" EXACT [ChEBI:]
synonym: "C44H89NO3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWERZHCPHDHUMO-GSHKPCJWDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP02020014 "LIPID MAPS instance"
is_a: CHEBI:31488
relationship: has_functional_parent CHEBI:16566

[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" EXACT [ChEBI:]
synonym: "3-Dehydro-D-sphinganine" EXACT [KEGG COMPOUND:]
synonym: "3-Dehydrosphinganine" EXACT [KEGG COMPOUND:]
synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)[C@@H](N)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBUNOSOGGAARKZ-KRWDZBQOBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP01020002 "LIPID MAPS instance"
xref: Beilstein:6792651 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02934 "KEGG COMPOUND"
is_a: CHEBI:46966

relationship: has_functional_parent CHEBI:16566

[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" EXACT [IUPAC:]
synonym: "sphinganine 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrosphingosine-1-phosphate" EXACT [ChemIDplus:]
synonym: "Dihydrosphingosine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Sphinganine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C18H40NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHEDRJPUIRMZMP-XDEXRAPEDR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP01050002 "LIPID MAPS instance"
xref: Beilstein:6780476 "Beilstein Registry Number"
xref: ChemIDplus:19794-97-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01120 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16566
is_a: CHEBI:35786


[Term]
id: CHEBI:46963
name: 2-aminooctadecene-1,3-diol
is_a: CHEBI:35785
is_a: CHEBI:22501

[Term]
id: CHEBI:26738
name: sphingenine
synonym: "(2S,3R)-2-aminooctadecene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sphingenines" EXACT [ChEBI:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46963

[Term]
id: CHEBI:36478
name: sphing-8-enine
is_a: CHEBI:26738

[Term]
id: CHEBI:20386
name: 4-hydroxy-8-sphingenine
relationship: has_functional_parent CHEBI:36478

[Term]
id: CHEBI:26743
name: sphing-4-enine
def: "A sphingenine that has formula C18H37NO2." []
synonym: "(2S,3R)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sphing-4-enine" EXACT [IUPAC:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCCCCCCCCCCCC)=C([H])[C@@H](O)[C@@H](N)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-ZWKOTPCHBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:7794904 "Beilstein Registry Number"
is_a: CHEBI:26738
is_a: CHEBI:46964
relationship: is_enantiomer_of CHEBI:46965

[Term]
id: CHEBI:20096
name: 3-dehydrosphingosine
relationship: has_functional_parent CHEBI:26743
relationship: has_functional_parent CHEBI:16393

[Term]
id: CHEBI:16874
name: psychosine
alt_id: CHEBI:8619
alt_id: CHEBI:14966
alt_id: CHEBI:26370
def: "A glycosylsphingoid that has formula C24H47NO7." []
synonym: "(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Galactosylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "Galactosylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "Psychosine" EXACT [KEGG COMPOUND:]
synonym: "O-galactosylsphingosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHJTWTPUPVQKNA-PIIMIWFABL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2238-90-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01747 "KEGG COMPOUND"
is_a: CHEBI:36527

relationship: has_functional_parent CHEBI:26743
relationship: has_functional_parent CHEBI:16393

[Term]
id: CHEBI:17507
name: psychosine sulfate
alt_id: CHEBI:8620
alt_id: CHEBI:26371
alt_id: CHEBI:14967
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" EXACT [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: "psychosine sulfate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIEYIJKBVSNMMH-LUQHBPGQDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02744 "KEGG COMPOUND"
is_a: CHEBI:36477
relationship: has_functional_parent CHEBI:16874

[Term]
id: CHEBI:16393
name: sphingosine
alt_id: CHEBI:15102
alt_id: CHEBI:26741
alt_id: CHEBI:207585
alt_id: CHEBI:9224
def: "A sphing-4-enine that has formula C18H37NO2." []
synonym: "(2S,3R,4E)-2-amino-4-octadecene-1,3-diol" EXACT [CBN:]
synonym: "(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-sphingenine" EXACT [CBN:]
synonym: "(4E)-sphingenine" EXACT [CBN:]
synonym: "(E)-2-amino-4-octadecan-1,3-diol" EXACT [ChemIDplus:]
synonym: "trans-D-erythro-2-amino-4-octadecene-1,3-diol" EXACT [ChEBI:]
synonym: "Sph" EXACT [CBN:]
synonym: "(4E)-sphing-4-enine" EXACT [IUPAC:]
synonym: "Sphingosine" EXACT [KEGG COMPOUND:]
synonym: "Sphing-4-enine" EXACT [KEGG COMPOUND:]
synonym: "Sphingenine" EXACT [KEGG COMPOUND:]
synonym: "Sphingoid" EXACT [KEGG COMPOUND:]
synonym: "C18H37NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-KRWOKUGFBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP01010001 "LIPID MAPS instance"
xref: Beilstein:1727294 "Beilstein Registry Number"
xref: Beilstein:4676153 "Beilstein Registry Number"
xref: ChemIDplus:123-78-4 "CAS Registry Number"
xref: KEGG COMPOUND:123-78-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00319 "KEGG COMPOUND"
is_a: CHEBI:26743
relationship: is_enantiomer_of CHEBI:46967


[Term]
id: CHEBI:37550
name: sphingosine 1-phosphate
alt_id: CHEBI:474212
alt_id: CHEBI:9225
alt_id: CHEBI:26742
def: "A phosphosphingolipid that has formula C18H38NO5P." []
synonym: "sphingosine-1-phosphate" EXACT [ChemIDplus:]
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)" EXACT [ChemIDplus:]
synonym: "Sphingosine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Sphing-4-enine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C18H38NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUYSYHSSBDVJSM-YIUDMRTDDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSP01050001 "LIPID MAPS instance"
xref: Beilstein:5877213 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06124 "KEGG COMPOUND"
xref: ChemIDplus:26993-30-6 "CAS Registry Number"
is_a: CHEBI:35786
relationship: has_functional_parent CHEBI:16393

[Term]
id: CHEBI:19408
name: 2-N-(2-hydroxyacyl)sphingosine
is_a: CHEBI:17761
relationship: has_functional_parent CHEBI:16393
is_a: CHEBI:52639

[Term]
id: CHEBI:16994
name: 1-(beta-D-galactosyl)-2-N-(2-hydroxyacyl)sphingosine
alt_id: CHEBI:580
alt_id: CHEBI:18974
alt_id: CHEBI:11199
is_a: CHEBI:18390
is_a: CHEBI:19408

[Term]
id: CHEBI:52639
name: N-acylsphingosine
alt_id: CHEBI:12586
alt_id: CHEBI:52573
synonym: "N-acylsphingosines" EXACT [ChEBI:]
synonym: "ceramide d18:1(4c)" EXACT [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" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMSP0201 "LIPID MAPS class"
xref: KEGG COMPOUND:C00195 "KEGG COMPOUND"
is_a: CHEBI:17761
relationship: has_functional_parent CHEBI:16393

[Term]
id: CHEBI:46979
name: N-acetylsphingosine
alt_id: CHEBI:276327
def: "A N-acylsphingosine that has formula C20H39NO3." []
synonym: "C2-ceramide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLTCBVOJNNKFKC-LWAAKJTMDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3102-57-6 "CAS Registry Number"
xref: Beilstein:1728870 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C20H40NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWPZKJVGDYNEAW-BHDAJGJEDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8172162 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:46979
is_a: CHEBI:16197

[Term]
id: CHEBI:18390
name: D-galactosyl-N-acylsphingosine
alt_id: CHEBI:20947
alt_id: CHEBI:24141
alt_id: CHEBI:12947
alt_id: CHEBI:12949
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: "1-O-D-galactopyranosyl-2-N-acylsphingosine" EXACT [ChEBI:]
synonym: "D-galactosyl-N-acylsphingosine" EXACT [UniProt:]
synonym: "D-Galactosylceramide" EXACT [KEGG COMPOUND:]
synonym: "Galactosylceramide" EXACT [KEGG COMPOUND:]
synonym: "Cerebroside" EXACT [KEGG COMPOUND:]
synonym: "D-Galactosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "Galactocerebroside" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G11121 "KEGG GLYCAN"
xref: CiteXplore:16083805 "PubMed citation"
xref: KEGG COMPOUND:C02686 "KEGG COMPOUND"
is_a: CHEBI:36498
relationship: has_functional_parent CHEBI:16393

[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: "D-glucosyl-N-acylsphingosine" EXACT [UniProt:]
synonym: "D-Glucosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "Glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "Glucocerebroside" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01190 "KEGG COMPOUND"
is_a: CHEBI:36500
relationship: has_functional_parent CHEBI:16393

[Term]
id: CHEBI:46962
name: cis-sphingosine
def: "A sphing-4-enine that has formula C18H37NO2." []
synonym: "(4Z)-sphingenine" EXACT [CBN:]
synonym: "(2S,3R,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-4-sphingenine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-QOQDJSECBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5739303 "Beilstein Registry Number"
is_a: CHEBI:26743
relationship: is_enantiomer_of CHEBI:45719

[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" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:24847
relationship: has_functional_parent CHEBI:26743
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:46964
name: 2-aminooctadec-4-ene-1,3-diol
def: "A 2-aminooctadecene-1,3-diol that has formula C18H37NO2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-UHFFFAOYAT" EXACT 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 that has formula C18H37NO2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-MSOLQXFVBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:8112208 "Beilstein Registry Number"
is_a: CHEBI:46964
relationship: is_enantiomer_of CHEBI:26743

[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: "(2R,3S,4Z)-2-aminooctadec-4-ene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "SPHINGOSINE" EXACT [MSDchem:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC\\C=C/[C@H](O)[C@H](N)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-BXDGKWANBE" EXACT InChIKey [ChEBI:]
xref: MSDchem:SPH "MSDchem"
is_a: CHEBI:46965
relationship: is_enantiomer_of CHEBI:46962

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWUZIQQURGPMPG-MCXRAWCPBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4352185 "Beilstein Registry Number"
is_a: CHEBI:46965
relationship: is_enantiomer_of CHEBI:16393

[Term]
id: CHEBI:991
name: 2-amino-2-methylpropane-1,3-diol
def: "An aminodiol that has formula C4H11NO2." []
synonym: "1,1-di(hydroxymethyl)ethylamine" EXACT [ChemIDplus:]
synonym: "isobutandiol-2-amine" EXACT [ChemIDplus:]
synonym: "AMPD" EXACT [ChemIDplus:]
synonym: "2-Amino-2-methyl-1,3-propandiol" EXACT [KEGG COMPOUND:]
synonym: "pentaerythritol dichlorohydrin" EXACT [ChemIDplus:]
synonym: "2-amino-2-methylpropane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-2-methyl-1,3-propanediol" EXACT [NIST Chemistry WebBook:]
synonym: "Aminomethyl propanediol" EXACT [KEGG COMPOUND:]
synonym: "C4H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXFQFBNBSPQBJW-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:115-69-5 "CAS Registry Number"
xref: Gmelin:2583 "Gmelin Registry Number"
xref: Beilstein:635708 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11260 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:115-69-5 "CAS Registry Number"
xref: KEGG COMPOUND:115-69-5 "CAS Registry Number"
is_a: CHEBI:22501

[Term]
id: CHEBI:23981
name: ethanolamines
synonym: "ethanolamine" RELATED [ChEBI:]
is_a: CHEBI:22478

[Term]
id: CHEBI:29081
name: synephrine
alt_id: CHEBI:144648
alt_id: CHEBI:18964
alt_id: CHEBI:570
alt_id: CHEBI:11190
def: "An ethanolamine that has formula C9H13NO2." []
synonym: "p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" EXACT [ChemIDplus:]
synonym: "1-(4-hydroxyphenyl)-2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol" EXACT [ChemIDplus:]
synonym: "1-(4-hydroxyphenyl)-2-methylaminoethanol" EXACT [ChemIDplus:]
synonym: "4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" EXACT [ChemIDplus:]
synonym: "Synephrine" EXACT [ChemIDplus:]
synonym: "Oxedrine" EXACT [ChemIDplus:]
synonym: "Sympatol" EXACT [ChemIDplus:]
synonym: "1-(4-Hydroxyphenyl)-2-(methylamino)ethanol" EXACT [KEGG COMPOUND:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CNCC(O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1103010 "Beilstein Registry Number"
xref: ChemIDplus:94-07-5 "CAS Registry Number"
xref: KEGG COMPOUND:C04548 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:58606
is_a: CHEBI:23981

[Term]
id: CHEBI:119
name: D-synephrine
alt_id: CHEBI:564024
def: "A synephrine that has formula C9H13NO2." []
synonym: "D(-)-Synephrine" EXACT [ChemIDplus:]
synonym: "(-)-Sympatol" EXACT [KEGG COMPOUND:]
synonym: "(-)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" EXACT [ChemIDplus:]
synonym: "(-)-Synephrine" EXACT [ChemIDplus:]
synonym: "(-)-p-hydroxy-alpha-[(methylamino)methyl]benzyl alcohol" EXACT [ChemIDplus:]
synonym: "(-)-Oxedrine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-VIFPVBQEBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01869 "KEGG COMPOUND"
xref: ChemIDplus:614-35-7 "CAS Registry Number"
xref: Beilstein:3198818 "Beilstein Registry Number"
xref: Beilstein:6891385 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Synephrine" EXACT [ChemIDplus:]
synonym: "(+)-p-Synephrine" EXACT [ChemIDplus:]
synonym: "(S)-4-hydroxy-alpha-[(methylamino)methyl]benzenemethanol" EXACT [ChemIDplus:]
synonym: "C9H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CNC[C@@H](O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRCWQPVGYLYSOX-SECBINFHBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:532-80-9 "CAS Registry Number"
xref: Beilstein:6055501 "Beilstein Registry Number"
xref: Beilstein:3198817 "Beilstein Registry Number"
is_a: CHEBI:29081

[Term]
id: CHEBI:28123
name: diethanolamine
alt_id: CHEBI:23706
alt_id: CHEBI:295479
alt_id: CHEBI:4519
def: "An ethanolamine that has formula C4H11NO2." []
synonym: "H2dea" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBCBWPMODOFKDW-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0589 "UM-BBD compID"
xref: KEGG COMPOUND:C06772 "KEGG COMPOUND"
xref: KEGG COMPOUND:111-42-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "colamine" EXACT [ChemIDplus:]
synonym: "2-aminoethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "2-aminoethan-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "MEA" RELATED [ChemIDplus:]
synonym: "beta-hydroxyethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-aminoethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "monoethanolamine" EXACT [ChemIDplus:]
synonym: "ETA" RELATED [ChEBI:]
synonym: "glycinol" EXACT [ChemIDplus:]
synonym: "2-amino-1-ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Hea" EXACT [IUPAC:]
synonym: "Aethanolamin" EXACT [ChemIDplus:]
synonym: "beta-aminoethanol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-aminoethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-ethanolamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-Amino-ethanol" EXACT [ChEMBL:]
synonym: "MONOETHANOLAMINE" EXACT [ChEMBL:]
synonym: "Ethanolamine" EXACT [KEGG COMPOUND:]
synonym: "Aminoethanol" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyethylamine" EXACT [KEGG COMPOUND:]
synonym: "C2H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NO/c3-1-2-4/h4H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZAXFHJVJLSVMW-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: CiteXplore:6196640 "PubMed citation"
xref: Beilstein:505944 "Beilstein Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
xref: NIST Chemistry WebBook:141-43-5 "CAS Registry Number"
xref: Gmelin:1650 "Gmelin Registry Number"
xref: UM-BBD:c0594 "UM-BBD compID"
xref: ChemIDplus:141-43-5 "CAS Registry Number"
xref: ChEMBL:15149650 "PubMed citation"
xref: ChEMBL:6708049 "PubMed citation"
xref: MSDchem:ETA "MSDchem"
xref: KEGG COMPOUND:C00189 "KEGG COMPOUND"
xref: KEGG COMPOUND:141-43-5 "CAS Registry Number"
is_a: CHEBI:23981

[Term]
id: CHEBI:21763
name: N-methylethanolamine
def: "An ethanolamine compound having an N-methyl substituent." []
synonym: "2-N-Monomethylaminoethanol" EXACT [ChemIDplus:]
synonym: "Methyl(beta-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "Methylethanolamine" EXACT [ChemIDplus:]
synonym: "Methylethylolamine" EXACT [ChemIDplus:]
synonym: "2-(N-Methylamino)ethanol" EXACT [ChemIDplus:]
synonym: "N-Monomethylethanolamine" EXACT [ChemIDplus:]
synonym: "beta-(Methylamino)ethanol" EXACT [ChemIDplus:]
synonym: "Methyl(2-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)methylamine" EXACT [ChemIDplus:]
synonym: "N-Methylaminoethanol" EXACT [ChemIDplus:]
synonym: "2-Hydroxy-N-methylethylamine" EXACT [ChemIDplus:]
synonym: "Monomethyl-aminoaethanol" EXACT [ChemIDplus:]
synonym: "N-(2-Hydroxyethyl)-N-methylamine" EXACT [ChemIDplus:]
synonym: "N-Methyl-2-aminoethanol" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-(2-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "N-Methylmonoethanolamine" EXACT [ChemIDplus:]
synonym: "Monomethylaminoethanol" EXACT [ChemIDplus:]
synonym: "Monomethylethanolamine" EXACT [ChemIDplus:]
synonym: "Monomethylmonoethanolamine" EXACT [ChemIDplus:]
synonym: "N-Methyl-2-ethanolamine" EXACT [ChemIDplus:]
synonym: "N-Methyl-2-hydroxyethylamine" EXACT [ChemIDplus:]
synonym: "N-Methylethanolamine" EXACT [ChemIDplus:]
synonym: "2-(methylamino)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-Hydroxyethyl)methylamine" EXACT [ChemIDplus:]
synonym: "2-Methylaminoethanol" EXACT [ChemIDplus:]
synonym: "N-Methyl-N-(beta-hydroxyethyl)amine" EXACT [ChemIDplus:]
synonym: "N-Monomethylaminoethanol" EXACT [ChemIDplus:]
synonym: "C3H9NO" RELATED FORMULA [ChEBI:]
synonym: "CNCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPKOKAMJFNKNAS-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:109-83-1 "CAS Registry Number"
xref: Beilstein:1071196 "Beilstein Registry Number"
xref: ChemIDplus:109-83-1 "CAS Registry Number"
xref: CiteXplore:10930630 "PubMed citation"
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: "A phosphoethanolamine that has formula C3H10NO4P." []
synonym: "2-(methylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylethanolamine phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-methylethanolamine phosphate" EXACT [UniProt:]
synonym: "C3H10NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZDCAHRLLXEQFY-JYEHRPOACK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01210 "KEGG COMPOUND"
is_a: CHEBI:36711

relationship: has_functional_parent CHEBI:21763

[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 that has formula C9H13NO." []
synonym: "(+-)-Halostachine" EXACT [ChemIDplus:]
synonym: "Benzyl alcohol, alpha-((methylamino)methyl)-, dl-" EXACT [ChemIDplus:]
synonym: "2-(methylamino)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-alpha-((Methylamino)methyl)benzenemethanol" EXACT [ChemIDplus:]
synonym: "N-Methylphenylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "N-methylphenylethanolamine" EXACT [UniProt:]
synonym: "C9H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCC(O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCTYHONEGJTYQV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68579-60-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03711 "KEGG COMPOUND"
xref: KEGG COMPOUND:68579-60-2 "CAS Registry Number"

is_a: CHEBI:25990

[Term]
id: CHEBI:16343
name: phenylethanolamine
alt_id: CHEBI:8095
alt_id: CHEBI:14781
alt_id: CHEBI:121940
alt_id: CHEBI:25989
def: "A phenylethanolamine that has formula C8H11NO." []
synonym: "2-amino-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-1-phenylethanol" EXACT [KEGG COMPOUND:]
synonym: "Phenylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "phenylethanolamine" EXACT [UniProt:]
synonym: "2-amino-1-phenylethanol" RELATED [ChEBI:]
synonym: "C8H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULSIYEODSMZIPX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7568-93-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02735 "KEGG COMPOUND"
is_a: CHEBI:25990

[Term]
id: CHEBI:8093
name: phenylephrine
alt_id: CHEBI:319334
def: "A phenylethanolamine that has formula C9H13NO2." []
synonym: "(-)-m-Hydroxy-alpha-(methylaminomethyl)benzyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzyl alcohol, m-hydroxy-alpha-((methylamino)methyl)-, (-)-" EXACT [ChemIDplus:]
synonym: "R(-)-Phenylephrine" EXACT [ChemIDplus:]
synonym: "l-(3-Hydroxyphenyl)-N-methylethanolamine" EXACT [NIST Chemistry WebBook:]
synonym: "phenylephrinum" EXACT INN [ChemIDplus:]
synonym: "Phenylephrine" EXACT [KEGG COMPOUND:]
synonym: "fenilefrina" EXACT INN [ChemIDplus:]
synonym: "Benzenemethanol, 3-hydroxy-.alpha.-[(methylamino)methyl]-, (R)-" EXACT [NIST Chemistry WebBook:]
synonym: "phenylephrine" RELATED INN [ChemIDplus:]
synonym: "Benzenemethanol, 3-hydroxy-alpha-((methylamino)methyl)-, (R)-" EXACT [ChemIDplus:]
synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNC[C@H](O)c1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SONNWYBIRXJNDC-VIFPVBQEBB" EXACT InChIKey [ChEBI:]
xref: Patent:US1954389 "Patent"
xref: KEGG COMPOUND:C07441 "KEGG COMPOUND"
xref: ChemIDplus:59-42-7 "CAS Registry Number"
xref: KEGG COMPOUND:59-42-7 "CAS Registry Number"
xref: Patent:US1932347 "Patent"
xref: NIST Chemistry WebBook:59-42-7 "CAS Registry Number"
xref: DrugBank:DB00388 "DrugBank"
is_a: CHEBI:25990
relationship: has_role CHEBI:35569
relationship: has_role CHEBI:38147
relationship: has_role CHEBI:50513
relationship: has_role CHEBI:50267
relationship: has_role CHEBI:50514

[Term]
id: CHEBI:37936
name: bamethan
is_a: CHEBI:25990
relationship: has_role CHEBI:35620

[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:10776
alt_id: CHEBI:4801
alt_id: CHEBI:451701
alt_id: CHEBI:18483
def: "A phenethylamine alkaloid that has formula C10H15NO." []
synonym: "(1R,2S)-2-(methylamino)-1-phenylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "l-ephedrine" EXACT [ChemIDplus:]
synonym: "L(-)-ephedrine" EXACT [ChemIDplus:]
synonym: "L-erythro-2-(methylamino)-1-phenylpropan-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "Ephedrine" EXACT [KEGG COMPOUND:]
synonym: "(-)-Ephedrine" EXACT [KEGG COMPOUND:]
synonym: "L-Ephedrine" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S)-1-phenyl-1-hydroxy-2-methylaminopropane" EXACT [ChEBI:]
synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN[C@@H](C)[C@H](O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWGRBVOPPLSCSI-WPRPVWTQBH" EXACT InChIKey [ChEBI:]
xref: Gmelin:261389 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:299-42-3 "CAS Registry Number"
xref: KEGG COMPOUND:299-42-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01575 "KEGG COMPOUND"
xref: ChemIDplus:299-42-3 "CAS Registry Number"
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" EXACT INN [ChemIDplus:]
synonym: "L-Metaraminol" EXACT [DrugBank:]
synonym: "3-Hydroxyphenylisopropanolamine" EXACT [ChemIDplus:]
synonym: "M-Hydroxyphenylpropanolamine" EXACT [DrugBank:]
synonym: "2-Amino-1-(m-hydroxyphenyl)-1-propanol" EXACT [ChemIDplus:]
synonym: "m-Hydroxypropadrine" EXACT [ChemIDplus:]
synonym: "metaraminol" RELATED INN [ChEBI:]
synonym: "Hydroxynorephedrine" EXACT [DrugBank:]
synonym: "1-Metaraminol" EXACT [ChemIDplus:]
synonym: "alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol" EXACT [ChemIDplus:]
synonym: "alpha-(m-Hydroxyphenyl)-beta-aminopropanol" EXACT [ChemIDplus:]
synonym: "Metaraminol" EXACT [KEGG COMPOUND:]
synonym: "M-Hydroxy Norephedrine" EXACT [ChEBI:]
synonym: "1-(m-Hydroxyphenyl)-2-amino-1-propanol" EXACT [ChemIDplus:]
synonym: "3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "metaraminol" RELATED INN [ChemIDplus:]
synonym: "(-)-Erythro-metaraminol" EXACT [ChemIDplus:]
synonym: "C9H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](N)[C@H](O)c1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXFIGDLSSYIKKV-RCOVLWMOBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07146 "KEGG COMPOUND"
xref: ChemIDplus:54-49-9 "CAS Registry Number"
xref: Beilstein:3198820 "Beilstein Registry Number"
xref: Patent:GB353361 "Patent"
xref: Patent:CH162367 "Patent"
xref: DrugBank:DB00610 "DrugBank"
xref: Patent:US1948162 "Patent"
xref: Patent:US1995709 "Patent"
xref: Patent:US1951302 "Patent"
xref: Patent:GB396951 "Patent"
is_a: CHEBI:25990
relationship: has_role CHEBI:35569

[Term]
id: CHEBI:408174
name: arformoterol
def: "An optically active phenylethanolamine compound having 4-hydroxy and 3-formamido substituents on the phenyl ring and an N-(4-methoxyphenyl)propan-2-yl substituent." []
synonym: "arformoterol" RELATED INN [KEGG DRUG:]
synonym: "(R,R)-formoterol" EXACT [DrugBank:]
synonym: "(-)-Formoterol" EXACT [ChemIDplus:]
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: "COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPZSYCZIITTYBL-FYAPXLMHDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67346-49-0 "CAS Registry Number"
xref: KEGG DRUG:D07463 "KEGG DRUG"
xref: DrugBank:67346-49-0 "CAS Registry Number"
xref: Beilstein:7861827 "Beilstein Registry Number"
xref: DrugBank:DB01274 "DrugBank"
xref: KEGG DRUG:67346-49-0 "CAS Registry Number"
xref: ChEMBL:15324892 "PubMed citation"
is_a: CHEBI:24079
is_a: CHEBI:25990
relationship: has_role CHEBI:35523
relationship: has_role CHEBI:49167
relationship: has_role CHEBI:35522

[Term]
id: CHEBI:36711
name: phosphoethanolamine
synonym: "phosphoethanolamines" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:23981
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:28943
name: ceramide phosphoethanolamine
alt_id: CHEBI:27492
alt_id: CHEBI:3550
alt_id: CHEBI:23070
is_a: CHEBI:17761
is_a: CHEBI:36711
is_a: CHEBI:35786

[Term]
id: CHEBI:17553
name: O-phosphoethanolamine
alt_id: CHEBI:347962
alt_id: CHEBI:14814
alt_id: CHEBI:23980
alt_id: CHEBI:14224
alt_id: CHEBI:12694
alt_id: CHEBI:4881
def: "A phosphoethanolamine that has formula C2H8NO4P." []
synonym: "pEtN" EXACT [ChEBI:]
synonym: "ethanolamine O-phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "O-phosphocolamine" EXACT [NIST Chemistry WebBook:]
synonym: "colamine phosphate" EXACT [ChemIDplus:]
synonym: "2-aminoethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mono(2-aminoethyl) phosphate" EXACT [ChemIDplus:]
synonym: "O-Phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "Phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "O-Phosphorylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "Ethanolamine phosphate" EXACT [KEGG COMPOUND:]
synonym: "C2H8NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUHOOTKUPISOBE-NUMVZRSTCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1758916 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1071-23-4 "CAS Registry Number"
xref: Gmelin:663022 "Gmelin Registry Number"
xref: ChemIDplus:1071-23-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00346 "KEGG COMPOUND"
xref: KEGG COMPOUND:1071-23-4 "CAS Registry Number"
is_a: CHEBI:36711


[Term]
id: CHEBI:36314
name: glycerophosphoethanolamine
alt_id: CHEBI:26700
alt_id: CHEBI:35765
synonym: "glycerophosphoethanolamines" EXACT [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:7665
alt_id: CHEBI:11234
alt_id: CHEBI:21931
alt_id: CHEBI:18998
alt_id: CHEBI:12681
alt_id: CHEBI:26021
is_a: CHEBI:36314

[Term]
id: CHEBI:37641
name: 1-alk-1-enyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:18958
alt_id: CHEBI:11236
is_a: CHEBI:36314

[Term]
id: CHEBI:36712
name: 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:21932
alt_id: CHEBI:12682
alt_id: CHEBI:19010
is_a: CHEBI:36314

[Term]
id: CHEBI:18382
name: 1-alkyl-2-arachidonyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:19012
alt_id: CHEBI:11278
alt_id: CHEBI:601
is_a: CHEBI:36712

[Term]
id: CHEBI:18244
name: 1-alkyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:19019
alt_id: CHEBI:11271
alt_id: CHEBI:602
alt_id: CHEBI:19017
alt_id: CHEBI:19014
is_a: CHEBI:36314

[Term]
id: CHEBI:37814
name: dialkylglycerophosphoethanolamine
synonym: "dialkylglycerophosphoethanolamines" EXACT [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:35098
name: sn-caldarchaeo-1-phosphoethanolamine
is_a: CHEBI:37814
relationship: has_functional_parent CHEBI:34606

[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" EXACT [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" EXACT 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-acylglycerophosphoethanolamines" EXACT [ChEBI:]
synonym: "O-alkyl-O-acylglycerophosphoethanolamine" EXACT [ChEBI:]
synonym: "alkylacylglycerophosphoethanolamines" EXACT [ChEBI:]
is_a: CHEBI:36314
relationship: has_functional_parent CHEBI:17754

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXHQKPCKZVOXPK-ACIDLTHQCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1810615 "Beilstein Registry Number"
is_a: CHEBI:52578
relationship: has_functional_parent CHEBI:17754

[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" EXACT [SUBMITTER:]
synonym: "A2PE" EXACT [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" EXACT 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" EXACT [ChEBI:]
synonym: "dihydro-phosphatidylpyridinium bisretinoid" EXACT [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" EXACT 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" EXACT [ChEBI:]
synonym: "lysophosphatidylethanolamine" EXACT [ChEBI:]
synonym: "C6H13NO7PR" RELATED FORMULA [ChEBI:]
synonym: "NCCOP(O)(=O)OCC(O)COC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:36314

[Term]
id: CHEBI:29017
name: 1-acyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:18992
alt_id: CHEBI:588
alt_id: CHEBI:6266
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,30-31,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJBPUZKNKNBRJN-PGLBJOTIDV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1138864 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "mono(p-azobenzenearsonic acid)tyrosylphosphatidylethanolamine" EXACT [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" EXACT SMILES [ChEBI:]
xref: CiteXplore:1138864 "PubMed citation"
is_a: CHEBI:36314

[Term]
id: CHEBI:28936
name: 2-acyl-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:6165
alt_id: CHEBI:21934
alt_id: CHEBI:12702
alt_id: CHEBI:19438
alt_id: CHEBI:7662
is_a: CHEBI:36314

[Term]
id: CHEBI:16038
name: phosphatidylethanolamine
alt_id: CHEBI:45210
alt_id: CHEBI:563080
alt_id: CHEBI:8129
alt_id: CHEBI:7661
alt_id: CHEBI:12701
alt_id: CHEBI:14803
alt_id: CHEBI:26031
alt_id: CHEBI:26030
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" EXACT [LIPID MAPS:]
synonym: "phosphatidylethanolamines" RELATED [ChEBI:]
synonym: "phosphatidyl(amino)ethanols" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphatidylethanolamines" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-2-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl icosanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephalin" EXACT [KEGG COMPOUND:]
synonym: "(3-Phosphatidyl)ethanolamine" EXACT [KEGG COMPOUND:]
synonym: "(3-Phosphatidyl)-ethanolamine" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "1-Acyl-2-acyl-sn-glycero-3-phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "O-(1-beta-Acyl-2-acyl-sn-glycero-3-phospho)ethanolamine" EXACT [KEGG COMPOUND:]
synonym: "phosphatidylethanolamine" EXACT [UniProt:]
synonym: "C7H12NO8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:3196084 "PubMed citation"
xref: MSDchem:PTY "MSDchem"
xref: KEGG COMPOUND:C00350 "KEGG COMPOUND"
xref: LIPID MAPS:LMGP02010000 "LIPID MAPS instance"
relationship: is_tautomer_of CHEBI:57613
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-UBYUDQPVCL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-UXJUDGNTDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47768
relationship: is_tautomer_of CHEBI:47766

[Term]
id: CHEBI:47769
name: 1,2-distearoylphosphatidylethanolaminium
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H83NO8P/h42,45H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-XTYPEBOUCZ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC41H83NO8P/h42,45H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNGJLRDBYCPGB-FRFYTKLZDM" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "1,2-diacyl-sn-glycero-3-phospho-(N-dimethyl)-ethanolamine" EXACT [SUBMITTER:]
synonym: "C9H16NO8PR2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: SUBMITTER:C04308 "KEGG COMPOUND"
is_a: CHEBI:16038

[Term]
id: CHEBI:17152
name: phosphatidyldi-N-methylethanolamine
alt_id: CHEBI:26026
alt_id: CHEBI:14798
alt_id: CHEBI:8125
is_a: CHEBI:16038

[Term]
id: CHEBI:15958
name: phosphatidyl-N-methylethanolamine
alt_id: CHEBI:26027
alt_id: CHEBI:14799
alt_id: CHEBI:14800
alt_id: CHEBI:8126
def: "A phosphatidylethanolamine in which the amino group is methylated." []
synonym: "phosphatidyl-N-methylethanolamines" EXACT [ChEBI:]
synonym: "phosphatidyl-N-methylethanolamine" EXACT [UniProt:]
synonym: "Phosphatidyl-N-methylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCOP(O)(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01241 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:57588
is_a: CHEBI:16038

[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: "A phosphoethanolamine that has formula C6H12N3O4P." []
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" EXACT [MSDchem:]
synonym: "L-Histidinol phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H12N3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](COP(O)(O)=O)Cc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWNDERHTHMWBSI-VQTYHHDUDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:792319 "Beilstein Registry Number"
xref: MSDchem:HSA "MSDchem"
xref: KEGG COMPOUND:C01100 "KEGG COMPOUND"
xref: KEGG COMPOUND:25679-93-0 "CAS Registry Number"
is_a: CHEBI:36711
relationship: has_functional_parent CHEBI:16255


[Term]
id: CHEBI:2469
name: adefovir
is_a: CHEBI:36711
relationship: has_functional_parent CHEBI:16708

[Term]
id: CHEBI:16732
name: CDP-ethanolamine
alt_id: CHEBI:3270
alt_id: CHEBI:13270
alt_id: CHEBI:20869
alt_id: CHEBI:13257
def: "A nucleotide-(amino alcohol)s that has formula C11H20N4O11P2." []
synonym: "cytidine 5'-(trihydrogen diphosphate), P'-(2-aminoethyl) ester" EXACT [ChemIDplus:]
synonym: "CDP ethanolamine" EXACT [ChemIDplus:]
synonym: "cytidine 5'-[3-(2-aminoethyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "cytidine diphosphate ethanolamine" EXACT [ChemIDplus:]
synonym: "CDP-ethanolamine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,21H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVIMUEUQJFPNDK-VRVFAUPADN" EXACT InChIKey [ChEBI:]
xref: Beilstein:67058 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00570 "KEGG COMPOUND"
xref: ChemIDplus:3036-18-8 "CAS Registry Number"

is_a: CHEBI:25604
is_a: CHEBI:36711

[Term]
id: CHEBI:15868
name: CDP-N-methylethanolamine
alt_id: CHEBI:20864
alt_id: CHEBI:3265
alt_id: CHEBI:13263
def: "A nucleotide-(amino alcohol)s that has formula C12H22N4O11P2." []
synonym: "cytidine 5'-{3-[2-(methylamino)ethyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-N-methylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "CDP-N-methylethanolamine" EXACT [UniProt:]
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)N2C=CC(N)=NC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,22H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSPRLQAZJOAGFP-BCILUFGWDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03486 "KEGG COMPOUND"
is_a: CHEBI:36711
relationship: has_functional_parent CHEBI:16732

is_a: CHEBI:25604

[Term]
id: CHEBI:7880
name: 9-[2-(phosphonomethoxy)ethyl]guanine
is_a: CHEBI:36711
relationship: has_functional_parent CHEBI:16235

[Term]
id: CHEBI:31997
name: N,N-dimethylethanolamine phosphate
def: "The N,N-dimethyl derivative of ethanolamine phosphate." []
synonym: "demanyl phosphate" EXACT [ChemIDplus:]
synonym: "phosphodimethylethanolamine" EXACT [UniProt:]
synonym: "2-dimethylaminoethyl phosphate" EXACT [ChemIDplus:]
synonym: "Phosphodimethylethanolamine" EXACT [KEGG COMPOUND:]
synonym: "2-(dimethylamino)ethyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphoric acid, mono(2-(dimethylamino)ethyl) ester" EXACT [ChemIDplus:]
synonym: "C4H12NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLHVJAAEHMLMOI-ZDKSUBDRCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1766898 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13482 "KEGG COMPOUND"
xref: ChemIDplus:6909-62-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2-aminoethyl 2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-Glycerol-3-phosphoethanolamine" EXACT [ChemIDplus:]
synonym: "C5H14NO6P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(O)(CO)COP(O)(=O)OCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZNWSCPGTDBMEW-BGGKNDAXCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1190-00-7 "CAS Registry Number"
xref: Beilstein:1785319 "Beilstein Registry Number"
is_a: CHEBI:36711
is_a: CHEBI:26706

[Term]
id: CHEBI:16929
name: sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:26699
alt_id: CHEBI:10647
alt_id: CHEBI:12842
def: "A glycerophosphatidylethanolamine that has formula C5H14NO6P." []
synonym: "2-aminoethyl (2S)-2,3-dihydroxypropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerophosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "sn-glycero-3-Phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "sn-glycero-3-phosphoethanolamine" EXACT [UniProt:]
synonym: "C5H14NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)COP(O)(=O)OCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZNWSCPGTDBMEW-RJFJIGAVDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01233 "KEGG COMPOUND"
is_a: CHEBI:52330

[Term]
id: CHEBI:15785
name: 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine
alt_id: CHEBI:564
alt_id: CHEBI:11185
synonym: "1-(1-Alkenyl)-sn-glycero-3-phosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "1-Alkenylglycerophosphoethanolamine" EXACT [KEGG COMPOUND:]
synonym: "1-(1-alkenyl)-sn-glycero-3-phosphoethanolamine" EXACT [UniProt:]
synonym: "C7H15NO6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(COC=C[*])COP(O)(=O)OCCN" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04635 "KEGG COMPOUND"
is_a: CHEBI:52330
relationship: is_tautomer_of CHEBI:57514

[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: "tris(hydroxymethyl)methyl-2-aminomethane sulfonic acid" EXACT [ChemIDplus:]
synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(tris(hydroxymethyl)methylamino)ethane-1-sulphonic acid" EXACT [ChemIDplus:]
synonym: "TES" RELATED [KEGG COMPOUND:]
synonym: "N-Tris[hydroxymethyl]methyl-2-aminoethanesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-ETHANESULFONIC ACID" EXACT [MSDchem:]
synonym: "C6H15NO6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CO)(CO)NCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOCBASBOOFNAJA-WXRBYKJCCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05353 "KEGG COMPOUND"
xref: KEGG COMPOUND:7365-44-8 "CAS Registry Number"
xref: ChemIDplus:7365-44-8 "CAS Registry Number"
xref: Beilstein:1957061 "Beilstein Registry Number"
xref: MSDchem:NES "MSDchem"
relationship: has_functional_parent CHEBI:15891
is_a: CHEBI:23981
is_a: CHEBI:37793
is_a: CHEBI:39035
relationship: is_tautomer_of CHEBI:39036

[Term]
id: CHEBI:46851
name: N-(2-hydroxyethyl)piperazine
synonym: "N-(2-hydroxyethyl)piperazines" EXACT [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:23981

[Term]
id: CHEBI:2401
name: acetophenazine
alt_id: CHEBI:247927
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNTYBHLDCKXEOT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2751-68-0 "CAS Registry Number"
xref: ChemIDplus:2751-68-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06807 "KEGG COMPOUND"
xref: Beilstein:57631 "Beilstein Registry Number"
relationship: has_role CHEBI:37930
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" EXACT [ChemIDplus:]
synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate" EXACT [ChemIDplus:]
synonym: "Tindal maleate" EXACT [ChemIDplus:]
synonym: "10-(3-(4-(2-hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)" EXACT [ChemIDplus:]
synonym: "acetophenazine maleate" EXACT [ChemIDplus:]
synonym: "1-(2-hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate" EXACT [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)c1ccc2[S-]c3ccccc3N(CCCN4CCN(CCO)CC4)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C23H30N3O2S.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/h2-3,5-8,17,27,29H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/q-1;;/b;2*2-1-/fC23H30N3O2S.2C4H2O4.4H/qm;2*-2;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVOXCTMPFOTTKO-KVEBUKMWDA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00788 "KEGG DRUG"
xref: ChemIDplus:5714-00-1 "CAS Registry Number"
xref: KEGG COMPOUND:5714-00-1 "CAS Registry Number"
relationship: has_role CHEBI:37930
relationship: has_part CHEBI:2401
is_a: CHEBI:38093

[Term]
id: CHEBI:8028
name: perphenazine
alt_id: CHEBI:116505
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" EXACT [ChemIDplus:]
synonym: "perphenazinum" EXACT INN [WHO MedNet:]
synonym: "2-chloro-10-(3-(4-(2-hydroxyethyl)piperazin-1-yl)propyl)phenothiazine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Trilafon" EXACT [ChemIDplus:]
synonym: "4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-1-piperazineethanol" EXACT [NIST Chemistry WebBook:]
synonym: "perfenazina" EXACT INN [WHO MedNet:]
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" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorpiprazine" EXACT [ChemIDplus:]
synonym: "Perphenazine" EXACT [KEGG COMPOUND:]
synonym: "perphenazine" RELATED INN [WHO MedNet:]
synonym: "4-[3-(2-chlorophenothiazin-10-yl)propyl]-1-piperazineethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Perphenazin" EXACT [ChemIDplus:]
synonym: "perphenazine" RELATED INN [WHO MedNet:]
synonym: "C21H26ClN3OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGCVKNLCSQQDEP-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Patent:US2766235 "Patent"
xref: KEGG DRUG:D00503 "KEGG DRUG"
xref: CiteXplore:1650428 "PubMed citation"
xref: NIST Chemistry WebBook:58-39-9 "CAS Registry Number"
xref: Beilstein:54730 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07427 "KEGG COMPOUND"
xref: DrugBank:DB00850 "DrugBank"
xref: Patent:US2860138 "Patent"
xref: KEGG COMPOUND:58-39-9 "CAS Registry Number"
xref: ChemIDplus:58-39-9 "CAS Registry Number"
relationship: has_role CHEBI:37930
is_a: CHEBI:38093
is_a: CHEBI:46845
is_a: CHEBI:46851
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:50919

[Term]
id: CHEBI:46756
name: HEPES
relationship: has_role CHEBI:39011
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" EXACT [ChemIDplus:]
synonym: "2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-Hydroxyethyl)-1-piperazineethane sulfonic acid" EXACT [ChemIDplus:]
synonym: "4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID" EXACT [MSDchem:]
synonym: "C8H18N2O4S" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCN(CC1)CCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKMHFZQWWAIEOD-XWKXFZRBCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7365-45-9 "CAS Registry Number"
xref: Beilstein:883043 "Beilstein Registry Number"
xref: MSDchem:EPE "MSDchem"
is_a: CHEBI:46756
relationship: is_tautomer_of CHEBI:46755
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKMHFZQWWAIEOD-BGGKNDAXCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46756
relationship: is_tautomer_of CHEBI:42334
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H17N2O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKMHFZQWWAIEOD-OABZVBEUCG" EXACT 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" EXACT [ChemIDplus:]
synonym: "N-(hydroxyethyl)piperazine-N'-2-hydroxypropanesulfonic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "C9H20N2O5S" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCN(CC1)CC(O)CS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GIZQLVPDAOBAFN-YHMJCDSICY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68399-78-0 "CAS Registry Number"
xref: Beilstein:798996 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "EPPS" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWXMKDGYPWMGEB-NDKGDYFDCC" EXACT InChIKey [ChEBI:]
xref: MSDchem:EP1 "MSDchem"
xref: ChemIDplus:3957385 "Beilstein Registry Number"
xref: Gmelin:1787069 "Gmelin Registry Number"
xref: ChemIDplus:16052-06-5 "CAS Registry Number"
is_a: CHEBI:46852
is_a: CHEBI:46851

[Term]
id: CHEBI:417886
name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)(methyl)amino]ethanol
alt_id: CHEBI:42016
is_a: CHEBI:23981
is_a: CHEBI:46910

[Term]
id: CHEBI:418056
name: 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol
alt_id: CHEBI:45039
is_a: CHEBI:46910
is_a: CHEBI:23981

[Term]
id: CHEBI:418055
name: 2-\{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino\}ethanol
alt_id: CHEBI:44921
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" EXACT [ChEBI:]
synonym: "acylethanolamides" EXACT [ChEBI:]
synonym: "N-acylethanolamines" EXACT [ChEBI:]
synonym: "C3H6NO2R" RELATED FORMULA [ChEBI:]
synonym: "OCCNC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:23981

[Term]
id: CHEBI:15897
name: N-(long-chain-acyl)ethanolamine
alt_id: CHEBI:21485
alt_id: CHEBI:12537
alt_id: CHEBI:7099
is_a: CHEBI:52640

[Term]
id: CHEBI:34488
name: (Z,Z,Z)-icosa-8,11,14-trienoylethanolamide
alt_id: CHEBI:300625
def: "A N-(long-chain-acyl)ethanolamine that has formula C22H39NO2." []
synonym: "N-(8Z,11Z,14Z-icosatrienoyl)-ethanolamide" EXACT [KEGG COMPOUND:]
synonym: "(8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-8,11,14-trienamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "8,11,14-Eicosatrienoylethanolamide" EXACT [KEGG COMPOUND:]
synonym: "Homo-gamma-linolenylethanolamide" EXACT [ChemIDplus:]
synonym: "HGLEA" EXACT [ChemIDplus:]
synonym: "Anandamide (20.3,n-6)" EXACT [ChemIDplus:]
synonym: "C22H39NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC\\C=C/C\\C=C/C\\C=C/CCCCCCC(=O)NCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULQWKETUACYZLI-MADTUEHODP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA08040011 "LIPID MAPS instance"
xref: ChemIDplus:150314-34-4 "CAS Registry Number"
xref: KEGG COMPOUND:C13828 "KEGG COMPOUND"
is_a: CHEBI:15897

[Term]
id: CHEBI:2379
name: acebutolol
alt_id: CHEBI:127347
def: "An ethanolamine that has formula C18H28N2O4." []
synonym: "Acebutolol" EXACT [KEGG COMPOUND:]
synonym: "3'-acetyl-4'-(2-hydroxy-3-(isopropylamino)propoxy)butyranilide" EXACT [ChemIDplus:]
synonym: "N-{3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}butanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-[3-acetyl-4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]phenyl]butanamide" EXACT [NIST Chemistry WebBook:]
synonym: "acebutolol" RELATED INN [ChemIDplus:]
synonym: "(+-)-acebutolol" EXACT [ChemIDplus:]
synonym: "N-(3-acetyl-4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl)butanamide" EXACT [NIST Chemistry WebBook:]
synonym: "acebutololum" EXACT INN [ChEBI:]
synonym: "5'-butyramido-2'-(2-hydroxy-3-isopropylaminopropoxy)acetophenone" EXACT [ChemIDplus:]
synonym: "C18H28N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOEMGAFJFRBGGG-UYBDAZJACU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2162244 "Beilstein Registry Number"
xref: Patent:US3857952 "Patent"
xref: NIST Chemistry WebBook:37517-30-9 "CAS Registry Number"
xref: Gmelin:2179873 "Gmelin Registry Number"
xref: Patent:ZA6808345 "Patent"
xref: KEGG COMPOUND:37517-30-9 "CAS Registry Number"
xref: ChemIDplus:37517-30-9 "CAS Registry Number"
xref: KEGG DRUG:D02338 "KEGG DRUG"
xref: KEGG COMPOUND:C06803 "KEGG COMPOUND"
relationship: has_role CHEBI:35530
is_a: CHEBI:23981

[Term]
id: CHEBI:16255
name: L-histidinol
alt_id: CHEBI:6241
alt_id: CHEBI:21326
alt_id: CHEBI:122279
alt_id: CHEBI:13118
def: "An amino alcohol that has formula C6H11N3O." []
synonym: "4-[(S)-2-amino-3-hydroxypropyl]imidazole" EXACT [ChEBI:]
synonym: "(2S)-2-amino-3-(1H-imidazol-4-yl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Histidinol" EXACT [KEGG COMPOUND:]
synonym: "L-histidinol" EXACT [UniProt:]
synonym: "C6H11N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H](CO)Cc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQISRDCJNBUVMM-ZEYBBFMUDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00860 "KEGG COMPOUND"
is_a: CHEBI:24780

is_a: CHEBI:22478

[Term]
id: CHEBI:25604
name: nucleotide-(amino alcohol)
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: "CDP-choline" RELATED [UniProt:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H27N4O11P2/h22,24H,15H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZZPDXZPRHQOCG-DPMSPSRTDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1256-10-6 "CAS Registry Number"
xref: Beilstein:4169611 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:22478

[Term]
id: CHEBI:6904
name: metoprolol
alt_id: CHEBI:100789
def: "A propanolamine that has formula C15H25NO3." []
synonym: "1-(isopropylamino)-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol" EXACT [ChEBI:]
synonym: "Metoprolol" EXACT [KEGG DRUG:]
synonym: "(RS)-Metoprolol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUBSYMUCCVWXPE-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:37350-58-6 "CAS Registry Number"
xref: KEGG DRUG:D02358 "KEGG DRUG"
xref: KEGG COMPOUND:C07202 "KEGG COMPOUND"
xref: ChemIDplus:37350-58-6 "CAS Registry Number"
xref: ChemIDplus:51384-51-1 "CAS Registry Number"
relationship: has_role CHEBI:35530
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" EXACT [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" EXACT [ChEMBL:]
synonym: "1-(3,4-dimethoxyphenethylamino)-3-m-tolyloxy-propan-2-ol" EXACT [ChEBI:]
synonym: "(+-)-bevantolol" EXACT [ChEBI:]
synonym: "1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" EXACT [ChemIDplus:]
synonym: "C20H27NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXLAFSUPPDYFEO-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59170-23-9 "CAS Registry Number"
xref: Beilstein:2769444 "Beilstein Registry Number"
xref: Patent:US3857891 "Patent"
xref: Patent:US4994618 "Patent"
xref: DrugBank:DB01295 "DrugBank"
xref: Patent:BE790165 "Patent"
is_a: CHEBI:35533
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:38215
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:38070

[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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "(R)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" EXACT [ChEBI:]
synonym: "C20H27NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCNC[C@@H](O)COc2cccc(C)c2)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXLAFSUPPDYFEO-QGZVFWFLBJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01295 "DrugBank"
is_a: CHEBI:238698
relationship: is_enantiomer_of CHEBI:59185

[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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "(S)-1-(3,4-dimethoxyphenethylamino)-3-(m-tolyloxy)-2-propanol" EXACT [ChEBI:]
synonym: "C20H27NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(CCNC[C@H](O)COc2cccc(C)c2)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXLAFSUPPDYFEO-KRWDZBQOBU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01295 "DrugBank"
is_a: CHEBI:238698
relationship: is_enantiomer_of CHEBI:59184

[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: "1-(isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol" EXACT [ChEBI:]
synonym: "betaxololum" RELATED INN [ChemIDplus:]
synonym: "1-(4-(2-(cyclopropylmethoxy)ethyl)phenoxy)-3-((1-methylethyl)amino)-2-propanol" EXACT [ChemIDplus:]
synonym: "C18H29NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWIUTZDMDHAVTP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00195 "DrugBank"
xref: Patent:DE2649605 "Patent"
xref: KEGG DRUG:D07526 "KEGG DRUG"
xref: KEGG COMPOUND:C06849 "KEGG COMPOUND"
xref: Beilstein:1991268 "Beilstein Registry Number"
xref: Patent:US4252984 "Patent"
xref: KEGG COMPOUND:63659-18-7 "CAS Registry Number"
xref: ChemIDplus:63659-18-7 "CAS Registry Number"
xref: ChEMBL:14971904 "PubMed citation"
xref: ChEMBL:1361581 "PubMed citation"
xref: ChEMBL:10891117 "PubMed citation"
xref: ChEMBL:15993593 "PubMed citation"
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:35674
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" EXACT [ChEBI:]
synonym: "betaxololum" RELATED INN [ChemIDplus:]
synonym: "C18H29NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWIUTZDMDHAVTP-QGZVFWFLBQ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00195 "DrugBank"
xref: Beilstein:6064195 "Beilstein Registry Number"
is_a: CHEBI:3082
relationship: is_enantiomer_of CHEBI:59254

[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" EXACT [ChEBI:]
synonym: "C18H29NO3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWIUTZDMDHAVTP-KRWDZBQOBB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00195 "DrugBank"
xref: Beilstein:6064196 "Beilstein Registry Number"
is_a: CHEBI:3082
relationship: is_enantiomer_of CHEBI:59251

[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
relationship: has_role CHEBI:39011
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" EXACT [ChemIDplus:]
synonym: "N,N-bis(2-hydroxyethyl)-2-aminoethanesulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "BES" RELATED [ChemIDplus:]
synonym: "2-(bis(2-hydroxyethyl)amino)ethanesulphonic acid" EXACT [ChemIDplus:]
synonym: "2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N-bis(hydroxyethyl)-2-aminoethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "N,N-bis(2-hydroxyethyl)taurine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H15NO5S" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)CCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJTVSSFTXWNIRG-KZFATGLACF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10191-18-1 "CAS Registry Number"
xref: ChemIDplus:10191-18-1 "CAS Registry Number"
xref: ChemIDplus:1781572 "Beilstein Registry Number"
xref: Gmelin:4132 "Gmelin Registry Number"
is_a: CHEBI:39043
relationship: is_tautomer_of CHEBI:39045
relationship: is_conjugate_acid_of CHEBI:39046
is_a: CHEBI:37793

[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" EXACT [ChEBI:]
is_a: CHEBI:50047

[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" EXACT [ChEBI:]
is_a: CHEBI:50047

[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" EXACT [ChEBI:]
is_a: CHEBI:50047

[Term]
id: CHEBI:39048
name: ADA
relationship: has_role CHEBI:39011
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H9N2O5/h10H,7H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZTKDVCDBIDYMD-ITTMDPKWCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:328663 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8N2O5/h7H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZTKDVCDBIDYMD-KJPHMITHCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:603003 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7N2O5/h7H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPSCJHDCRNNKMJ-JODZEHGBCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1064825 "Gmelin Registry Number"
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" EXACT INN [ChemIDplus:]
synonym: "biperideno" EXACT INN [ChemIDplus:]
synonym: "biperidenum" EXACT 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" EXACT [ChEBI:]
synonym: "biperiden" RELATED INN [ChemIDplus:]
synonym: "alpha-bicyclo[2.2.1]hept-5-en-2-yl-alpha-phenyl-1-piperidinepropanol" EXACT [ChEBI:]
synonym: "1-Bicyclo[2.2.1]hept-5-en-2-yl-1-phenyl-3-piperidin-1-yl-propan-1-ol" EXACT [ChEMBL:]
synonym: "C21H29NO" RELATED FORMULA [ChEBI:]
synonym: "OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSXKPIUOCJLQIE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07941 "KEGG COMPOUND"
xref: DrugBank:DB00810 "DrugBank"
xref: Beilstein:290038 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:514-65-8 "CAS Registry Number"
xref: Patent:US2789110 "Patent"
xref: KEGG DRUG:D00779 "KEGG DRUG"
xref: ChemIDplus:514-65-8 "CAS Registry Number"
xref: ChEMBL:2579237 "PubMed citation"
xref: ChEMBL:12873507 "PubMed citation"
is_a: CHEBI:26151
is_a: CHEBI:50996
is_a: CHEBI:26878
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:50370
relationship: has_role CHEBI:48407

[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" EXACT [ChEBI:]
synonym: "tropine benzohydryl ether" EXACT [NIST Chemistry WebBook:]
synonym: "benzatropinum" EXACT INN [ChemIDplus:]
synonym: "3alpha-benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane" EXACT [ChEBI:]
synonym: "3endo-benzhydryloxytropane" EXACT [ChEBI:]
synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzatropina" EXACT INN [ChemIDplus:]
synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane" EXACT [NIST Chemistry WebBook:]
synonym: "benzatropine" RELATED INN [KEGG DRUG:]
synonym: "Benztropine" EXACT [KEGG COMPOUND:]
synonym: "benzhydryl 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ether" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GIJXKZJWITVLHI-PMOLBWCYBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:90688 "Beilstein Registry Number"
xref: KEGG COMPOUND:86-13-5 "CAS Registry Number"
xref: KEGG DRUG:D07511 "KEGG DRUG"
xref: ChemIDplus:86-13-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:86-13-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06846 "KEGG COMPOUND"
xref: Patent:US2595405 "Patent"
xref: DrugBank:DB00245 "DrugBank"
is_a: CHEBI:50996
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:50370

[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" EXACT [ChemIDplus:]
synonym: "3-diphenylmethoxytropane mesylate" EXACT [ChemIDplus:]
synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane methanesulfonate" EXACT [ChEBI:]
synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benztropine methanesulfonate" EXACT [ChEBI:]
synonym: "(3-endo)-3-(diphenylmethoxy)-8-methyl-8-azoniabicyclo[3.2.1]octane methanesulfonate" EXACT [IUPAC:]
synonym: "3alpha-(diphenylmethoxy)tropane methanesulfonate" EXACT [ChEBI:]
synonym: "tropine benzohydryl ether methanesulphonate" EXACT [ChEBI:]
synonym: "benztropine mesylate" EXACT [KEGG DRUG:]
synonym: "3endo-benzhydryloxytropane mesylate" EXACT [ChEBI:]
synonym: "3alpha-(diphenylmethoxy)tropane mesylate" EXACT [ChEBI:]
synonym: "tropine benzohydryl ether mesylate" EXACT [ChEBI:]
synonym: "benztropine mesilate" EXACT [KEGG DRUG:]
synonym: "3alpha-(diphenylmethoxy)-1alphaH,5alphaH-tropane mesylate" EXACT [ChEBI:]
synonym: "3-diphenylmethoxytropane methanesulfonate" EXACT [ChemIDplus:]
synonym: "3endo-benzhydryloxytropane methanesulphonate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;/fC21H26NO.CH3O3S/h22H;/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPFJLLXFNPCTDW-LGGDFHNFDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:132-17-2 "CAS Registry Number"
xref: KEGG DRUG:132-17-2 "CAS Registry Number"
xref: Beilstein:3826475 "Beilstein Registry Number"
xref: KEGG DRUG:D00778 "KEGG DRUG"
xref: Patent:US2595405 "Patent"
xref: DrugBank:DB00245 "DrugBank"
is_a: CHEBI:38037
relationship: has_part CHEBI:3048
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:50370

[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: "Carbinoxamine" EXACT [KEGG COMPOUND:]
synonym: "2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" EXACT [ChemIDplus:]
synonym: "(+-)-carbinoxamine" EXACT [ChemIDplus:]
synonym: "carbinoxaminum" RELATED INN [ChemIDplus:]
synonym: "carbinoxamine" RELATED INN [ChemIDplus:]
synonym: "carbinoxamina" RELATED INN [ChemIDplus:]
synonym: "paracarbinoxamine" EXACT [ChemIDplus:]
synonym: "2-[(4-chlorophenyl)(pyridin-2-yl)methoxy]-N,N-dimethylethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbinoxamine base" EXACT [NIST Chemistry WebBook:]
synonym: "{2-[(4-Chloro-phenyl)-pyridin-2-yl-methoxy]-ethyl}-dimethyl-amine" EXACT [ChEMBL:]
synonym: "C16H19ClN2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJFSXZCBGQGRNV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:486-16-8 "CAS Registry Number"
xref: DrugBank:DB00748 "DrugBank"
xref: ChemIDplus:486-16-8 "CAS Registry Number"
xref: KEGG DRUG:D07617 "KEGG DRUG"
xref: Patent:US2800485 "Patent"
xref: NIST Chemistry WebBook:486-16-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06871 "KEGG COMPOUND"
xref: Beilstein:250475 "Beilstein Registry Number"
xref: Patent:US2606195 "Patent"
xref: ChEMBL:6094812 "PubMed citation"
is_a: CHEBI:26421
is_a: CHEBI:36683
is_a: CHEBI:50996
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48407

[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" EXACT [ChEBI:]
synonym: "carbinoxamina" RELATED INN [ChemIDplus:]
synonym: "(R)-(+)-carbinoxamine" EXACT [ChEBI:]
synonym: "(+)-2-(p-chloro-alpha-(2-(dimethylamino)ethoxy)benzyl)pyridine" EXACT [ChEBI:]
synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO[C@H](c1ccc(Cl)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJFSXZCBGQGRNV-MRXNPFEDBQ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00748 "DrugBank"
xref: Beilstein:11793648 "Beilstein Registry Number"
is_a: CHEBI:3398
relationship: is_enantiomer_of CHEBI:59329

[Term]
id: CHEBI:59329
name: (S)-carbinoxamine
def: "The(S)- (active) enantiomer of carbinoxamine." []
synonym: "levocarbinoxamine" EXACT [ChEBI:]
synonym: "rotoxaminum" EXACT [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" EXACT [ChemIDplus:]
synonym: "(S)-(-)-carbinoxamine" EXACT [ChEBI:]
synonym: "rotoxamine" EXACT INN [KEGG DRUG:]
synonym: "(-)-carbinoxamine" EXACT [ChEBI:]
synonym: "rotoxamina" EXACT [ChemIDplus:]
synonym: "C16H19ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCO[C@@H](c1ccc(Cl)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJFSXZCBGQGRNV-INIZCTEOBF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00748 "DrugBank"
xref: KEGG DRUG:D05769 "KEGG DRUG"
xref: NIST Chemistry WebBook:5560-77-0 "CAS Registry Number"
xref: Beilstein:1541461 "Beilstein Registry Number"
xref: ChemIDplus:5560-77-0 "CAS Registry Number"
xref: Patent:GB905993 "Patent"
is_a: CHEBI:3398
relationship: is_enantiomer_of CHEBI:59328

[Term]
id: CHEBI:30228
name: azanetriyl group
synonym: "nitrilo" EXACT IUPAC_NAME [IUPAC:]
synonym: "-N<" EXACT [IUPAC:]
synonym: "azanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16134
is_a: CHEBI:52899

[Term]
id: CHEBI:15571
name: hydrazine
alt_id: CHEBI:24630
alt_id: CHEBI:5777
alt_id: CHEBI:10842
alt_id: CHEBI:14413
def: "An azane that has formula H4N2." []
synonym: "H2NNH2" EXACT [IUPAC:]
synonym: "hydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrazin" EXACT [ChEBI:]
synonym: "diamine" RELATED [ChemIDplus:]
synonym: "nitrogen hydride" RELATED [ChemIDplus:]
synonym: "diazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2H4" EXACT [IUPAC:]
synonym: "Hydrazine" EXACT [KEGG COMPOUND:]
synonym: "H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4N2/c1-2/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAKJQQAXSVQMHS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:302-01-2 "CAS Registry Number"
xref: Gmelin:190 "Gmelin Registry Number"
xref: Beilstein:878137 "Beilstein Registry Number"
xref: UM-BBD:c0651 "UM-BBD compID"
xref: KEGG COMPOUND:302-01-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05361 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazino" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15571
is_a: CHEBI:24433

[Term]
id: CHEBI:30097
name: hydrazinylidene group
synonym: "diazanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=NNH2" EXACT [IUPAC:]
synonym: "hydrazinylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15571
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-" EXACT [IUPAC:]
synonym: "hydrazine-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15571
is_a: CHEBI:24433

[Term]
id: CHEBI:30107
name: hydrazinediylidene group
synonym: "diazane-1,2-diylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazinediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=NN=" EXACT [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15571
is_a: CHEBI:24433

[Term]
id: CHEBI:30094
name: diazenium
def: "A nitrogen hydride that has formula H3N2." []
synonym: "N2H3+" EXACT [NIST Chemistry WebBook:]
synonym: "diazenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N=NH(+)" EXACT [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
synonym: "N=[NH2+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2/c1-2/h1-2H/p+1/fH3N2/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAABOESOVLLHRU-PXSCPSAPCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:37369-93-0 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "hydrazinetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN2" RELATED FORMULA [ChEBI:]
synonym: "[H][N-][N--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN2/c1-2/h1H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKUIGRIXKYUMMF-UHFFFAOYAP" EXACT 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(-)" EXACT [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
synonym: "N[NH-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N2/c1-2/h1H,2H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPXMKIXDFWLRAA-UHFFFAOYAL" EXACT 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-)" EXACT [ChEBI:]
synonym: "hydrazine-1,1-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NN(2-)" EXACT [IUPAC:]
synonym: "diazane-1,1-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2" RELATED FORMULA [ChEBI:]
synonym: "[H]N([H])[N--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2/c1-2/h1H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWVSCDAZIIBQAE-UHFFFAOYAT" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "H2NNH(.)" EXACT [IUPAC:]
synonym: "diazanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N]N([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N2/c1-2/h1H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LURQBQNWDYASPJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13598-46-4 "CAS Registry Number"
is_a: CHEBI:35106

[Term]
id: CHEBI:29449
name: hydrogen azide
alt_id: CHEBI:410020
def: "A nitrogen hydride that has formula HN3." []
synonym: "triazoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen trinitride(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N3H" EXACT [IUPAC:]
synonym: "hydrazoic acid" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen azide" EXACT [IUPAC:]
synonym: "[NNNH]" EXACT [IUPAC:]
synonym: "hydrido-1kappaH-trinitrogen(2N--N)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN3" RELATED FORMULA [ChEBI:]
synonym: "N=[N+]=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN3/c1-3-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUINSXZKUKVTMD-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:773 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7782-79-8 "CAS Registry Number"
xref: ChemIDplus:7782-79-8 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "diazenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN2" RELATED FORMULA [ChEBI:]
synonym: "N=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HN2/c1-2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSCXGOPPNHTWEF-UHFFFAOYAL" EXACT 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+" EXACT [NIST Chemistry WebBook:]
synonym: "N#NH(+)" EXACT [IUPAC:]
synonym: "diazynium" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2/c1-2/p+1/fHN2/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJGRMHOSHXDMSA-DRKUUULRCJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12357-66-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "diazyn-1-ium-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30102
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(+)" EXACT [IUPAC:]
synonym: "N2H5(+)" EXACT [IUPAC:]
synonym: "H5N2" RELATED FORMULA [ChEBI:]
synonym: "N[NH3+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4N2/c1-2/h1-2H2/p+1/fH5N2/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAKJQQAXSVQMHS-QKNHCOKRCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:183 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "hydrazinediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "diazanediium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6N2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][NH3+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6N2/c1-2/h1-2H3/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIDREYHESYMPRP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:186 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "H3N3" RELATED FORMULA [ChemIDplus:]
synonym: "NN=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N3/c1-3-2/h(H3,1,2)/f/h1H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYNNSCRYTDRFCP-FSFMBMAICC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15056-34-5 "CAS Registry Number"
xref: Gmelin:49028 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:15056-34-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5N3/c1-3-2/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYHOFAHZHOBVGV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:24980 "Gmelin Registry Number"
is_a: CHEBI:35106

[Term]
id: CHEBI:50154
name: 1,1-bis(2-aminoethyl)-2-hydroxy-3-oxotriazane
synonym: "NCCN(CCN)N(O)N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h11H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMRRJTFDJAVRMR-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:50155

[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+)" EXACT [IUPAC:]
synonym: "hydridonitrogen(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN" RELATED FORMULA [ChEBI:]
synonym: "[N++][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N/h1H3/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTZKUSRIOAPSIN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35106

[Term]
id: CHEBI:35879
name: phosphorus hydride
synonym: "phosphorus hydrides" EXACT [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: "A phosphane that has formula H3P." []
synonym: "fosfano" EXACT [IUPAC:]
synonym: "fosfina" EXACT [IUPAC:]
synonym: "phosphorus trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphine" RELATED [NIST Chemistry WebBook:]
synonym: "trihydridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH3" EXACT [IUPAC:]
synonym: "[PH3]" EXACT [IUPAC:]
synonym: "Phosphorwasserstoff" EXACT [NIST Chemistry WebBook:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3P/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYFCBTPGUUZFHI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:287 "Gmelin Registry Number"
xref: ChemIDplus:7803-51-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:7803-51-2 "CAS Registry Number"
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-" EXACT [IUPAC:]
synonym: "phosphanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30278
is_a: CHEBI:24433

[Term]
id: CHEBI:29944
name: phosphanediyl group
synonym: "phosphanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">PH" EXACT [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30278
is_a: CHEBI:24433

[Term]
id: CHEBI:29936
name: phosphanyl group
synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-PH2" EXACT [ChEBI:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30278
is_a: CHEBI:24433

[Term]
id: CHEBI:29945
name: phosphanylidene group
synonym: "=PH" EXACT [IUPAC:]
synonym: "phosphanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30278
is_a: CHEBI:24433

[Term]
id: CHEBI:35893
name: triphosphane
def: "A phosphane that has formula H5P3." []
synonym: "triphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "triphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5P3" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])P([H])P([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5P3/c1-3-2/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITHPEWAHFNDNIO-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13597-70-1 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35878

[Term]
id: CHEBI:35880
name: diphosphane
def: "A diphosphane that has formula H4P2." []
synonym: "diphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2H4" EXACT [IUPAC:]
synonym: "diphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "H4P2" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])P([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4P2/c1-2/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VURFVHCLMJOLKN-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13445-50-6 "CAS Registry Number"
is_a: CHEBI:51650

[Term]
id: CHEBI:30669
name: 1,2-bis(diphenylphosphino)ethane
alt_id: CHEBI:209279
def: "A diphosphane that has formula C26H24P2." []
synonym: "1,2-bis(diphenylphosphino)-ethane" EXACT [NIST Chemistry WebBook:]
synonym: "ethane-1,2-diylbis(diphenylphosphane)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphos" EXACT [NIST Chemistry WebBook:]
synonym: "bis(diphenylphosphine)ethane" EXACT [ChemIDplus:]
synonym: "dppe" EXACT [IUPAC:]
synonym: "1,2-bis(diphenylphosphino)ethane" EXACT [IUPAC:]
synonym: "C26H24P2" RELATED FORMULA [ChEBI:]
synonym: "C(CP(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFMZQPDHXULLKC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1663-45-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1663-45-2 "CAS Registry Number"
xref: Beilstein:761261 "Beilstein Registry Number"
xref: Gmelin:9052 "Gmelin Registry Number"
is_a: CHEBI:35886
is_a: CHEBI:51650

[Term]
id: CHEBI:30285
name: phosphorane
def: "A phosphorane that has formula H5P." []
synonym: "lambda(5)-phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH5" EXACT [IUPAC:]
synonym: "phosphorane" EXACT [IUPAC:]
synonym: "H5P" RELATED FORMULA [ChEBI:]
synonym: "[H]P([H])([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5P/h1H5" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBQCHPIMZGQLAZ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:24758 "Gmelin Registry Number"
xref: ChemIDplus:13769-19-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "H4P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:30285

[Term]
id: CHEBI:30282
name: phosphonium
def: "An onium cation that has formula H4P." []
synonym: "phosphonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH4(+)" EXACT [IUPAC:]
synonym: "phosphanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH4](+)" EXACT [ChEBI:]
synonym: "H4P" RELATED FORMULA [ChEBI:]
synonym: "[H][P+]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3P/h1H3/p+1/fH4P/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYFCBTPGUUZFHI-HRVOQDFHCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:292 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "H3P" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30282
is_a: CHEBI:24433

[Term]
id: CHEBI:44880
name: tetraphenylphosphonium
alt_id: CHEBI:9502
alt_id: CHEBI:44877
synonym: "tetraphenylphosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PPh4](+)" EXACT [ChEBI:]
synonym: "tetraphenylphosphanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylphosphonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetraphenylphosphonium" EXACT [KEGG COMPOUND:]
synonym: "PPh4(+)" EXACT [IUPAC:]
synonym: "TETRAPHENYLPHOSPHONIUM" EXACT [MSDchem:]
synonym: "C24H20P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USFPINLPPFWTJW-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11152 "KEGG COMPOUND"
xref: KEGG COMPOUND:18198-39-5 "CAS Registry Number"
xref: Gmelin:36323 "Gmelin Registry Number"
xref: ChemIDplus:18198-39-5 "CAS Registry Number"
xref: MSDchem:P4P "MSDchem"
relationship: has_parent_hydride CHEBI:30282

[Term]
id: CHEBI:30204
name: tetrafluorophosphonium
def: "A phosphorus halide that has formula F4P." []
synonym: "tetrafluoridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PF4+" EXACT [NIST Chemistry WebBook:]
synonym: "PF4(+)" EXACT [IUPAC:]
synonym: "tetrafluorophosphanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PF4](+)" EXACT [MolBase:]
synonym: "F4P" RELATED FORMULA [ChEBI:]
synonym: "F[P+](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F4P/c1-5(2,3)4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHEJMCHRGUAKFT-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:745787 "Gmelin Registry Number"
xref: MolBase:1236 "MolBase"
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: "phosphanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH2](-)" EXACT [ChEBI:]
synonym: "PH2(-)" EXACT [IUPAC:]
synonym: "dihydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphino anion" EXACT [NIST Chemistry WebBook:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
synonym: "[H][P-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2P/h1H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZWFHNVJSWEXLH-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:284 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "[PH](2-)" EXACT [ChEBI:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P--][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HP/h1H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHFMFSYJCQZKIT-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:184229 "Gmelin Registry Number"
is_a: CHEBI:35879

[Term]
id: CHEBI:30283
name: phosphanuide
def: "A phosphorus hydride that has formula H4P." []
synonym: "[PH4](-)" EXACT [ChEBI:]
synonym: "tetrahydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH4(-)" EXACT [IUPAC:]
synonym: "H4P" RELATED FORMULA [ChEBI:]
synonym: "[H][P-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4P/h1H4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCPPNAIFLQTYRR-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35879

[Term]
id: CHEBI:29940
name: hydridophosphorus(1+)
def: "A phosphorus hydride that has formula HP." []
synonym: "[PH](+)" EXACT [ChEBI:]
synonym: "hydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP+" EXACT [NIST Chemistry WebBook:]
synonym: "phosphanyliumdiyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH(+)" EXACT [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P][H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HP/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVTNABWEZDTKEN-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:68406 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "[PH](2+)" EXACT [ChEBI:]
synonym: "phosphanebis(ylium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P++][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3P/h1H3/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRDQGKVETJTZDU-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:68407 "Gmelin Registry Number"
is_a: CHEBI:35879

[Term]
id: CHEBI:29935
name: phosphanyl
def: "A phosphorus hydride that has formula H2P." []
synonym: "phosphino" EXACT [NIST Chemistry WebBook:]
synonym: "dihydridophosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH2(.)" EXACT [IUPAC:]
synonym: "phosphino radical" EXACT [NIST Chemistry WebBook:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
synonym: "[H][P][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2P/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVZVCSNXTFCBQU-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13765-43-0 "CAS Registry Number"
xref: Gmelin:283 "Gmelin Registry Number"
is_a: CHEBI:35879

[Term]
id: CHEBI:29937
name: phosphanylium
def: "A phosphorus hydride that has formula H2P." []
synonym: "PH2+" EXACT [NIST Chemistry WebBook:]
synonym: "[PH2](+)" EXACT [ChEBI:]
synonym: "phosphanylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "PH2(+)" EXACT [IUPAC:]
synonym: "dihydridophosphorus(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2P" RELATED FORMULA [ChEBI:]
synonym: "[H][P+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2P/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCEAQYMTODNVSU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12339-26-3 "CAS Registry Number"
is_a: CHEBI:35879

[Term]
id: CHEBI:29941
name: hydridophosphate(1-)
def: "A phosphorus hydride that has formula HP." []
synonym: "[PH](-)" EXACT [ChEBI:]
synonym: "PH(-)" EXACT [IUPAC:]
synonym: "hydridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphinidene anion" EXACT [NIST Chemistry WebBook:]
synonym: "phosphanidediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HP/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRUBMEWWHJUCBX-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:280 "Gmelin Registry Number"
is_a: CHEBI:35879

[Term]
id: CHEBI:29939
name: hydridophosphorus(.) (triplet)
def: "A phosphorus hydride that has formula HP." []
synonym: "PH(2.)" EXACT [IUPAC:]
synonym: "hydridophosphorus(.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(PH)(2.)" EXACT [ChEBI:]
synonym: "phosphanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphinidene" EXACT [NIST Chemistry WebBook:]
synonym: "HP" RELATED FORMULA [ChEBI:]
synonym: "[P][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HP/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHEPBYXIRTUNPN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:279 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13967-14-1 "CAS Registry Number"
is_a: CHEBI:35879

[Term]
id: CHEBI:35822
name: arsenic hydride
synonym: "arsenic hydrides" EXACT [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]" EXACT [IUPAC:]
synonym: "Arsenwasserstoff" EXACT [NIST Chemistry WebBook:]
synonym: "arsane" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic trihydride" EXACT [NIST Chemistry WebBook:]
synonym: "arsenous hydride" EXACT [NIST Chemistry WebBook:]
synonym: "arsine" RELATED [NIST Chemistry WebBook:]
synonym: "trihydridoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3" EXACT [IUPAC:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBFQJDQYXXHULB-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:599 "Gmelin Registry Number"
xref: MolBase:1657 "MolBase"
xref: ChemIDplus:7784-42-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:7784-42-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "arsanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:47217

[Term]
id: CHEBI:29763
name: arsanediyl group
synonym: "arsanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">AsH" EXACT [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:47217
is_a: CHEBI:24433

[Term]
id: CHEBI:29766
name: arsanetriyl group
synonym: "arsanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">As-" EXACT [IUPAC:]
synonym: "As" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:47217
is_a: CHEBI:24433

[Term]
id: CHEBI:29764
name: arsanylidene group
synonym: "=AsH" EXACT [IUPAC:]
synonym: "arsanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:47217
is_a: CHEBI:24433

[Term]
id: CHEBI:27130
name: trimethylarsine
def: "An arsine that has formula C3H9As." []
synonym: "AsMe3" EXACT [ChEBI:]
synonym: "(CH3)3As" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9As/c1-4(2)3/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTDIUWINAKAPER-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1730780 "Beilstein Registry Number"
xref: ChEBI:c0755 "UM-BBD compID"
xref: NIST Chemistry WebBook:593-88-4 "CAS Registry Number"
xref: Gmelin:141657 "Gmelin Registry Number"
xref: ChemIDplus:593-88-4 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "diarsane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsAsH2" EXACT [IUPAC:]
synonym: "As2H4" EXACT [IUPAC:]
synonym: "As2H4" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])[As]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2H4/c1-2/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YASNYMOWPQKVTK-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:15942-63-9 "CAS Registry Number"
xref: Gmelin:404509 "Gmelin Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "dihydridoarsenic(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsanyl" EXACT [IUPAC:]
synonym: "(AsH2)(.)" EXACT [IUPAC:]
synonym: "arsenic dihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" EXACT [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
synonym: "[H][As][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH2/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLQSSCFYCXIQDZ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14644-45-2 "CAS Registry Number"
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](+)" EXACT [IUPAC:]
synonym: "dihydridoarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
synonym: "[H][As+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH2/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVZSKDKRFCIVHU-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:29755
name: arsanide
def: "An arsenic hydride that has formula AsH2." []
synonym: "[AsH2](-)" EXACT [IUPAC:]
synonym: "arsanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridoarsenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH2" RELATED FORMULA [ChEBI:]
synonym: "[H][As-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH2/h1H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRQOYSLXOZXEBV-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:217243 "Gmelin Registry Number"
is_a: CHEBI:35822
relationship: is_conjugate_base_of CHEBI:47217

[Term]
id: CHEBI:30272
name: arsonium
def: "An onium cation that has formula AsH4." []
synonym: "arsanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH4](+)" EXACT [ChEBI:]
synonym: "AsH4(+)" EXACT [IUPAC:]
synonym: "arsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH4" RELATED FORMULA [ChEBI:]
synonym: "[H][As+]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH4/h1H4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUEDNLCYHKSELL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:322800 "Gmelin Registry Number"
is_a: CHEBI:35822
is_a: CHEBI:50313
relationship: is_conjugate_acid_of CHEBI:47217

[Term]
id: CHEBI:29842
name: arsaniumyl group
synonym: "-AsH3(+)" EXACT [IUPAC:]
synonym: "arsaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30272
is_a: CHEBI:24433

[Term]
id: CHEBI:33106
name: tetraethylarsonium
synonym: "tetraethylarsanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraethylarsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TETRAETHYLARSONIUM ION" EXACT [MSDchem:]
synonym: "[AsEt4](+)" EXACT [ChEBI:]
synonym: "tetraethylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsEt4(+)" EXACT [IUPAC:]
synonym: "C8H20As" RELATED FORMULA [ChEBI:]
synonym: "CC[As+](CC)(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H20As/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFWXBFLSSRYKCS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: MSDchem:T1A "MSDchem"
relationship: has_parent_hydride CHEBI:30272

[Term]
id: CHEBI:9501
name: tetraphenylarsonium
synonym: "tetraphenylarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylarsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetraphenylarsonium" EXACT [KEGG COMPOUND:]
synonym: "tetraphenylarsanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TETRAPHENYL-ARSONIUM" EXACT [MSDchem:]
synonym: "AsPh4(+)" EXACT [IUPAC:]
synonym: "[AsPh4](+)" EXACT [ChEBI:]
synonym: "C24H20As" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJMJFVQKDBRMIP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:15912-80-8 "CAS Registry Number"
xref: MSDchem:TTA "MSDchem"
xref: Beilstein:1889693 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11316 "KEGG COMPOUND"
xref: ChemIDplus:15912-80-8 "CAS Registry Number"
xref: Gmelin:95431 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:30272

[Term]
id: CHEBI:30287
name: (3,4-dihydroxyphenyl)(triphenyl)arsonium
synonym: "(3,4-dihydroxyphenyl)(triphenyl)arsonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARSONIUM" EXACT [MSDchem:]
synonym: "C24H20AsO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1O)[As+](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC24H20AsO2/h26-27H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYGYLFIDAXGERM-AAILSUBUCS" EXACT InChIKey [ChEBI:]
xref: MSDchem:TTO "MSDchem"
relationship: has_parent_hydride CHEBI:9501

[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" EXACT [IUPAC:]
synonym: "hydridoarsenic(2.) (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH(2.)" EXACT [IUPAC:]
synonym: "(AsH)(2.)" EXACT [IUPAC:]
synonym: "arsanediyl (triplet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
synonym: "[As][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIESIEAPEWREMY-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12628-08-9 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
synonym: "[As++][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3/h1H3/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=APAWOBGOFDSBKA-UHFFFAOYAM" EXACT 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-)" EXACT [IUPAC:]
synonym: "hydridoarsenate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs" RELATED FORMULA [ChEBI:]
synonym: "[As--][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH/h1H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOWHSMYNIXWQIN-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:35839
name: arsorane
def: "An arsorane 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH5/h1H5" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFBCLZHRHDRKFK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:693277 "Gmelin Registry Number"
is_a: CHEBI:35840
is_a: CHEBI:35822
is_a: CHEBI:37176

[Term]
id: CHEBI:30273
name: lambda(5)-arsanyl group
synonym: "-AsH4" EXACT [IUPAC:]
synonym: "lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:35839

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H15As/c1-6(2,3,4)5/h1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDSAOAAHSNXHIA-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2408247 "Beilstein Registry Number"
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(-)" EXACT [ChEBI:]
synonym: "diarsenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs=As(-)" EXACT [IUPAC:]
synonym: "As2H" RELATED FORMULA [ChEBI:]
synonym: "[H][As]=[As-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2H/c1-2/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKLYOGOQRCNZSV-UHFFFAOYAB" EXACT 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-)" EXACT [IUPAC:]
synonym: "As2H" RELATED FORMULA [ChEBI:]
synonym: "[AsH-][As--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2H/c1-2/h1H/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIKGIPSHGTXOOO-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35822

[Term]
id: CHEBI:33107
name: diarsene
def: "A diarsene that has formula As2H2." []
synonym: "As2H2" EXACT [IUPAC:]
synonym: "diarsene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAs=AsH" EXACT [IUPAC:]
synonym: "As2H2" RELATED FORMULA [ChEBI:]
synonym: "[AsH]=[AsH]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
xref: Gmelin:404507 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
xref: Gmelin:935570 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2H2/c1-2/h1-2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=RDUYICIYUADWAP-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
xref: Gmelin:935571 "Gmelin Registry Number"
is_a: CHEBI:33107

[Term]
id: CHEBI:36918
name: antimony hydride
synonym: "antimony hydrides" EXACT [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: "Antimonwasserstoff" EXACT [ChEBI:]
synonym: "trihydridoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SbH3]" EXACT [MolBase:]
synonym: "stibine" EXACT [NIST Chemistry WebBook:]
synonym: "antimony trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbH3" EXACT [IUPAC:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUULRIDHGPHMNQ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MolBase:1658 "MolBase"
xref: Gmelin:795 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7803-52-3 "CAS Registry Number"
xref: ChemIDplus:7803-52-3 "CAS Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "[SbH4](+)" EXACT [ChEBI:]
synonym: "stibonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H][Sb+]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb.4H/q+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HISNRBVYBOVKMB-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36918
relationship: is_conjugate_acid_of CHEBI:30288
is_a: CHEBI:50313

[Term]
id: CHEBI:30286
name: tetraphenylstibonium
synonym: "tetraphenylstibanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SbPh4](+)" EXACT [ChEBI:]
synonym: "tetraphenylantimonium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraphenylstibonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "SbPh4(+)" EXACT [IUPAC:]
synonym: "TETRAPHENYLANTIMONIUM ION" EXACT [MSDchem:]
synonym: "C24H20Sb" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[Sb+](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZOUUWBVOLRGQM-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MSDchem:118 "MSDchem"
relationship: has_parent_hydride CHEBI:30292

[Term]
id: CHEBI:30291
name: stibaniumyl group
synonym: "stibaniumyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SbH3(+)" EXACT [IUPAC:]
synonym: "H3Sb" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30292
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb.5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGKXPQUVEJEHQI-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:504808 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "H4Sb" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:36925
is_a: CHEBI:24433

[Term]
id: CHEBI:37197
name: bismuth hydride
synonym: "bismuth hydrides" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "bismuth trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3" EXACT [IUPAC:]
synonym: "bismuthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydridobismuth" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BiH3]" EXACT [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPBOBPIKWGUSQG-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:1083 "Gmelin Registry Number"
xref: ChemIDplus:18288-22-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:18288-22-7 "CAS Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "bismuthonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH4(+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.4H/q+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRPWLKVCRKAUAO-UHFFFAOYAC" EXACT 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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USRGXAIYELMOIG-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:504865 "Gmelin Registry Number"
xref: Gmelin:504864 "Gmelin Registry Number"
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=" EXACT [IUPAC:]
synonym: "=BiH3" EXACT [IUPAC:]
synonym: "lambda(5)-bismuthanylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "BiH3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:37198

[Term]
id: CHEBI:37199
name: dichloro(triphenyl)bismuthorane
alt_id: CHEBI:442387
def: "An organobismuth compound that has formula C18H15BiCl2." []
synonym: "triphenylbismuth dichloride" EXACT [ChemIDplus:]
synonym: "dichlorotris(phenyl)bismuth" EXACT [NIST Chemistry WebBook:]
synonym: "dichlorotriphenylbismuth" EXACT [ChemIDplus:]
synonym: "dichloro(triphenyl)bismuthorane" EXACT [IUPAC:]
synonym: "(C6H5)3BiCl2" EXACT [IUPAC:]
synonym: "dichloro(triphenyl)-lambda(5)-bismuthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H15BiCl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5.Bi.2ClH/c3*1-2-4-6-5-3-1;;;/h3*1-5H;;2*1H/q;;;+2;;/p-2/f3C6H5.Bi.2Cl/h;;;;2*1h/q;;;m;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWMMHFXTVYRMTO-AUMGHBRWCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3770170 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:594-30-9 "CAS Registry Number"
xref: Gmelin:191406 "Gmelin Registry Number"
xref: ChemIDplus:594-30-9 "CAS Registry Number"
xref: Beilstein:4190295 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "bismuth pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BiF5]" EXACT [MolBase:]
synonym: "Bismuth fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "BiF5" RELATED FORMULA [ChEBI:]
synonym: "F[Bi](F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.5FH/h;5*1H/q+5;;;;;/p-5/fBi.5F/h;5*1h/qm;5*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAHXPLXDFQOVHO-ZDPPHCMNCT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7787-62-4 "CAS Registry Number"
xref: ChemIDplus:7787-62-4 "CAS Registry Number"
xref: MolBase:962 "MolBase"
xref: Gmelin:2681 "Gmelin Registry Number"
xref: Gmelin:305662 "Gmelin Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "[BiH4](-)" EXACT [ChEBI:]
synonym: "BiH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Bi-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi.4H/q-1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLTFCGNOBJEBPK-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:935519 "Gmelin Registry Number"
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: "A borane that has formula BH3." []
synonym: "borane" EXACT IUPAC_NAME [IUPAC:]
synonym: "borane(3)" EXACT [NIST Chemistry WebBook:]
synonym: "trihydridoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron trihydride" EXACT [IUPAC:]
synonym: "[BH3]" EXACT [IUPAC:]
synonym: "BH3" EXACT [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
synonym: "[H]B([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH3/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UORVGPXVDQYIDP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13283-31-3 "CAS Registry Number"
xref: Gmelin:44 "Gmelin Registry Number"
is_a: CHEBI:33589
is_a: CHEBI:37176

[Term]
id: CHEBI:33604
name: boranyl group
synonym: "boranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-BH2" EXACT [IUPAC:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30149
is_a: CHEBI:51870

[Term]
id: CHEBI:30169
name: boranetriyl group
synonym: ">B-" EXACT [IUPAC:]
synonym: "boranetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30149
is_a: CHEBI:24433

[Term]
id: CHEBI:30170
name: boranylidyne group
synonym: "B#" EXACT [IUPAC:]
synonym: "boranylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#B" EXACT [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30149
is_a: CHEBI:24433

[Term]
id: CHEBI:38988
name: boranediyl group
synonym: "boranediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-BH-" EXACT [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30149
is_a: CHEBI:24433

[Term]
id: CHEBI:38989
name: boranylidene group
synonym: "boranylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HB=" EXACT [IUPAC:]
synonym: "=BH" EXACT [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30149
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)" EXACT [IUPAC:]
synonym: "B4H4" RELATED FORMULA [ChEBI:]
synonym: "[H]B1B([H])B([H])B1[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B4H4/c1-2-4-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQGQIHKCIFSJKV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:485614 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(2,3-muH),(2,5-muH),(3,4-muH),(4,5-muH)-nido-pentaborane(9)" EXACT [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" EXACT [ChemIDplus:]
synonym: "pentaboron nonahydride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B5H9/c6-2-1-3(2,6)5(1,8-3)4(1,2,7-2)9-5/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPIBKKWNZBDJNI-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:26757 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:19624-22-7 "CAS Registry Number"
xref: ChemIDplus:19624-22-7 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEYOKDYZYYMRSQ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:18283-93-7 "CAS Registry Number"
xref: Gmelin:49820 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "2-boryltriborane(5)" EXACT [IUPAC:]
synonym: "2-boranyltriborane(5)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[B(BH2)3]" EXACT [ChEBI:]
synonym: "B4H6" RELATED FORMULA [ChEBI:]
synonym: "[H]B([H])B(B([H])[H])B([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B4H6/c1-4(2)3/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCUFEJNRHBHENA-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:674279 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "B3H5" RELATED FORMULA [ChEBI:]
synonym: "BBB" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B3H5/c1-3-2/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQMRUNBOMVINMV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:846828 "Gmelin Registry Number"
is_a: CHEBI:33589

[Term]
id: CHEBI:33603
name: triborene(3)
def: "A borane that has formula B3H3." []
synonym: "HB=B-BH2" EXACT [IUPAC:]
synonym: "triborene(3)" EXACT [IUPAC:]
synonym: "catena-triborene(3)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B3H3" RELATED FORMULA [ChEBI:]
synonym: "BB=B" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B3H3/c1-3-2/h1H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AERKUCJQFHFXML-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:1419922 "Gmelin Registry Number"
is_a: CHEBI:33589

[Term]
id: CHEBI:33607
name: dihydridoboron(.)
def: "A borane that has formula BH2." []
synonym: "BH2 radical" EXACT [NIST Chemistry WebBook:]
synonym: "dihydridoboron(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boron dihydride" EXACT [NIST Chemistry WebBook:]
synonym: "BH2(.)" EXACT [IUPAC:]
synonym: "borane(2)" EXACT [NIST Chemistry WebBook:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
synonym: "[H][B][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH2/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOCVPZINIZVUIL-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14452-64-3 "CAS Registry Number"
xref: Gmelin:41 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCZYDIYGILYLBO-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:486544 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDRUEBQGRFDQFF-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1582558 "Gmelin Registry Number"
is_a: CHEBI:33589
is_a: CHEBI:33734

[Term]
id: CHEBI:38983
name: hydridoboron
synonym: "borane(1)" EXACT [NIST Chemistry WebBook:]
synonym: "hydridoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:13766-26-2 "CAS Registry Number"
xref: Gmelin:33 "Gmelin Registry Number"
is_a: CHEBI:33589

[Term]
id: CHEBI:38985
name: hydridoboron(2.)
synonym: "borylene" EXACT [IUPAC:]
synonym: "boranediyl" RELATED [IUPAC:]
synonym: "BH(.)" EXACT [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=1/BH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYAR" RELATED InChIKey [ChEBI:]
xref: Gmelin:461289 "Gmelin Registry Number"
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=1/BH/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UWBOAQKPEXKXSU-UHFFFAOYAR" 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" EXACT [ChEBI:]
is_a: CHEBI:33589

[Term]
id: CHEBI:38288
name: diborane(4)
def: "A diborane that has formula B2H4." []
synonym: "H2B-BH2" EXACT [IUPAC:]
synonym: "diborane(4)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H4" RELATED FORMULA [ChEBI:]
synonym: "[H]B([H])B([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4/c1-2/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSJRRLWJRLPVID-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:24760 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:18099-45-1 "CAS Registry Number"
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)" EXACT [IUPAC:]
synonym: "1,2-dihydroxydiborane" EXACT [ChEBI:]
synonym: "diborane(4)-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H4O2" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([H])B([H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4O2/c3-1-2-4/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBPZGCKCIVDQIW-UHFFFAOYAC" EXACT 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" EXACT [ChEBI:]
synonym: "(HO)2B-B(OH)2" EXACT [IUPAC:]
synonym: "hypodiboric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2H4O4" RELATED FORMULA [ChEBI:]
synonym: "[H]OB(O[H])B(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4O4/c3-1(4)2(5)6/h3-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKOWZLGOFVSKLB-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:164297 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13675-18-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "diboron hexahydride" EXACT [NIST Chemistry WebBook:]
synonym: "diborane" RELATED [ChemIDplus:]
synonym: "B2H6" RELATED FORMULA [ChEBI:]
synonym: "[H][B]1([H])[H][B]([H])([H])[H]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H6/c1-3-2-4-1/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLDBIFITUCWVCC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19287-45-7 "CAS Registry Number"
xref: Gmelin:1295 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:19287-45-7 "CAS Registry Number"
is_a: CHEBI:33734
is_a: CHEBI:51685

[Term]
id: CHEBI:30158
name: boronium
def: "A boron hydride that has formula BH4." []
synonym: "[BH4](+)" EXACT [ChEBI:]
synonym: "tetrahydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "boranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH4(+)" EXACT [IUPAC:]
synonym: "BH4" RELATED FORMULA [ChEBI:]
synonym: "[H][B+]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH4/h1H4/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKIBBIKDPHAFLN-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:81552 "Gmelin Registry Number"
is_a: CHEBI:33588

[Term]
id: CHEBI:30157
name: borohydride
def: "A boron hydride that has formula BH4." []
synonym: "tetrahydroborate(1-)" EXACT [ChEBI:]
synonym: "BH4(-)" EXACT [IUPAC:]
synonym: "[BH4](-)" EXACT [ChEBI:]
synonym: "tetrahydridoborate(III) ion" EXACT [ChEBI:]
synonym: "boranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrahydridoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH4" RELATED FORMULA [ChEBI:]
synonym: "[H][B-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH4/h1H4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CROBTXVXNQNKKO-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16971-29-2 "CAS Registry Number"
xref: Gmelin:47 "Gmelin Registry Number"
is_a: CHEBI:33588

[Term]
id: CHEBI:30159
name: boranuidyl group
synonym: "-BH3(-)" EXACT [IUPAC:]
synonym: "boranuidyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30157
is_a: CHEBI:33246

[Term]
id: CHEBI:38899
name: tetrafluoroborate(1-)
def: "A boron fluoride that has formula BF4." []
synonym: "tetrafluoroborate" EXACT [ChemIDplus:]
synonym: "[BF4](-)" EXACT [MolBase:]
synonym: "tetrafluoridoborate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridoborate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BF4(-)" EXACT [IUPAC:]
synonym: "BF4" RELATED FORMULA [ChEBI:]
synonym: "F[B-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BF4/c2-1(3,4)5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODGCEQLVLXJUCC-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: MolBase:850 "MolBase"
xref: Gmelin:2033 "Gmelin Registry Number"
xref: ChemIDplus:14874-70-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:14874-70-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "borohydrides" EXACT [ChEBI:]
synonym: "tetrahydroborate salts" EXACT [ChEBI:]
synonym: "tetrahydroborate salt" EXACT [ChEBI:]
is_a: CHEBI:22916
relationship: has_part CHEBI:30157

[Term]
id: CHEBI:50987
name: metal tetrahydridoborate
def: "Compounds with the general formula MBH4." []
synonym: "metal tetrahydridoborates" EXACT [ChEBI:]
synonym: "metal borohydrides" EXACT [ChEBI:]
synonym: "metal borohydride" EXACT [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" EXACT [IUPAC:]
synonym: "BH8N" RELATED FORMULA [ChEBI:]
synonym: "[H][B-]([H])([H])[H].[H][N+]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH4.H3N/h1H4;1H3/q-1;/p+1/fBH4.H4N/h;1H/qm;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPVWIJPHMWVMDP-GXYKMGTQCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:163514 "Gmelin Registry Number"
is_a: CHEBI:50986

[Term]
id: CHEBI:33605
name: dihydridoboron(1+)
def: "A boron hydride that has formula BH2." []
synonym: "BH2(+)" EXACT [IUPAC:]
synonym: "dihydridoboron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BH2](+)" EXACT [ChEBI:]
synonym: "boranylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
synonym: "[H][B+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH2/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCNJPCYKNBLHDC-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:40 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "BH2 anion" EXACT [NIST Chemistry WebBook:]
synonym: "BH2(-)" EXACT [IUPAC:]
synonym: "BH2" RELATED FORMULA [ChEBI:]
synonym: "[H][B-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH2/h1H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBWJKNQKWLEEPG-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:39 "Gmelin Registry Number"
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-)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B6H6/c1-2-3(1)5(1)4(1,2)6(2,3)5/h1-6H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKDGPYFMQJMSGF-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:2142 "Gmelin Registry Number"
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-)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHOGGIOVKODKET-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:3407 "Gmelin Registry Number"
is_a: CHEBI:33734

[Term]
id: CHEBI:37759
name: hydridoborate(2-)
def: "A boron hydride that has formula BH." []
synonym: "[BH](2-)" EXACT [ChEBI:]
synonym: "boranediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydridoborate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH(2-)" EXACT [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
synonym: "[B--][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH3/h1H3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNULCWCUXLCJLN-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:2059822 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "BH" RELATED FORMULA [ChEBI:]
synonym: "[B++][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH/h1H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGANZYKSUJZNHM-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:68355 "Gmelin Registry Number"
is_a: CHEBI:33588

[Term]
id: CHEBI:33587
name: germanium hydride
synonym: "germanium hydride" EXACT [ChEBI:]
synonym: "germanium hydrides" EXACT [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" EXACT [IUPAC:]
synonym: "GeH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/GeH4/h1H4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUZPNFFHZPRKJD-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:845012 "Gmelin Registry Number"
xref: Gmelin:910814 "Gmelin Registry Number"
xref: Gmelin:845011 "Gmelin Registry Number"
xref: Gmelin:587 "Gmelin Registry Number"
xref: Gmelin:845013 "Gmelin Registry Number"
xref: ChemIDplus:7782-65-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:7782-65-2 "CAS Registry Number"
is_a: CHEBI:33587
is_a: CHEBI:37176

[Term]
id: CHEBI:30542
name: germyl group
synonym: "germyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-GeH3" EXACT [IUPAC:]
synonym: "H3Ge-" EXACT [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:24433

[Term]
id: CHEBI:30554
name: germanediyl group
synonym: "germanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">GeH2" EXACT [IUPAC:]
synonym: "H2Ge<" EXACT [IUPAC:]
synonym: "GeH2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:24433

[Term]
id: CHEBI:30553
name: germylidene group
synonym: "=GeH2" EXACT [IUPAC:]
synonym: "H2Ge=" EXACT [IUPAC:]
synonym: "germylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:24433

[Term]
id: CHEBI:30548
name: germanediylidene group
synonym: "germanediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=Ge=" EXACT [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:24433

[Term]
id: CHEBI:30547
name: germanetetrayl group
synonym: ">Ge<" EXACT [IUPAC:]
synonym: "germanetetrayl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:33246

[Term]
id: CHEBI:30544
name: germanetriyl group
synonym: ">GeH-" EXACT [IUPAC:]
synonym: "-GeH<" EXACT [IUPAC:]
synonym: "germanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:24433

[Term]
id: CHEBI:30546
name: germylidyne group
synonym: "#GeH" EXACT [IUPAC:]
synonym: "germylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:24433

[Term]
id: CHEBI:30545
name: germanylylidene group
synonym: "=GeH-" EXACT [IUPAC:]
synonym: "germanylylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30443
is_a: CHEBI:24433

[Term]
id: CHEBI:30551
name: germylium
def: "A germanium hydride that has formula GeH3." []
synonym: "GeH3(+)" EXACT [IUPAC:]
synonym: "[GeH3](+)" EXACT [ChEBI:]
synonym: "germylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH3+" EXACT [NIST Chemistry WebBook:]
synonym: "trihydridogermanium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/GeH3/h1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBLCRKLUGXNPLU-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:24877 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:33272-98-9 "CAS Registry Number"
is_a: CHEBI:33587

[Term]
id: CHEBI:30552
name: germanide
def: "A germanium hydride that has formula GeH3." []
synonym: "[GeH3](-)" EXACT [MolBase:]
synonym: "GeH3(-)" EXACT [IUPAC:]
synonym: "trihydridogermanate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "germanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "GeH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ge-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/GeH3/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCCCLDWUZODEKG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: MolBase:907 "MolBase"
xref: Gmelin:305156 "Gmelin Registry Number"
is_a: CHEBI:33587

[Term]
id: CHEBI:33329
name: silicon hydride
synonym: "silicon hydride" EXACT [ChEBI:]
synonym: "silicon hydrides" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "SiH3(-)" EXACT [IUPAC:]
synonym: "silanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiH3](-)" EXACT [ChEBI:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3Si/h1H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNVJLOIIRUIQCP-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:266 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:15807-96-2 "CAS Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "trihydridosilicon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH3+" EXACT [NIST Chemistry WebBook:]
synonym: "SiH3(+)" EXACT [IUPAC:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3Si/h1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCABQASLNUQUKD-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:41753-67-7 "CAS Registry Number"
xref: Gmelin:267 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "Silylidyne anion" EXACT [NIST Chemistry WebBook:]
synonym: "silanidediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH(-)" EXACT [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
synonym: "[Si-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HSi/h1H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YENZRLHDDWKZRA-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:255 "Gmelin Registry Number"
is_a: CHEBI:33329

[Term]
id: CHEBI:30580
name: hydridosilicon
def: "A silicon hydride that has formula HSi." []
synonym: "silicon(I) hydride" EXACT [IUPAC:]
synonym: "silylidyne" RELATED [NIST Chemistry WebBook:]
synonym: "silicon hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH" EXACT [ChEBI:]
synonym: "hydridosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
synonym: "[Si][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H15Si/h1H15" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWSXCGFHNTVEOF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:254 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13774-94-2 "CAS Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "Silylidyne cation" EXACT [NIST Chemistry WebBook:]
synonym: "SiH(+)" EXACT [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
synonym: "[Si+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HSi/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNOWURJULUQXJY-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:31241-66-4 "CAS Registry Number"
xref: Gmelin:256 "Gmelin Registry Number"
is_a: CHEBI:33329

[Term]
id: CHEBI:30596
name: disilanide
def: "A silicon hydride that has formula H5Si2." []
synonym: "Si2H5 anion" EXACT [NIST Chemistry WebBook:]
synonym: "disilanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2H5(-)" EXACT [IUPAC:]
synonym: "[Si2H5](-)" EXACT [ChEBI:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si-]([H])[Si]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUHFACXKEXLRAE-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:81586 "Gmelin Registry Number"
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)(.)" EXACT [ChEBI:]
synonym: "Si2H5(.)" EXACT [IUPAC:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])[Si]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDULIKUVYCXPGX-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:73151-72-1 "CAS Registry Number"
xref: Gmelin:365 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "[Si2H5](+)" EXACT [ChEBI:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si+]([H])[Si]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5Si2/c1-2/h1H2,2H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRFVEGGEOXIWDU-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:404321 "Gmelin Registry Number"
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: "A silane that has formula H4Si." []
synonym: "SiH4" EXACT [IUPAC:]
synonym: "tetrahydridosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SiH4]" EXACT [MolBase:]
synonym: "silane" EXACT IUPAC_NAME [IUPAC:]
synonym: "monosilane" EXACT [NIST Chemistry WebBook:]
synonym: "silicon tetrahydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4Si/h1H4" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLRPTPMANUNPDV-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7803-62-5 "CAS Registry Number"
xref: MolBase:1651 "MolBase"
xref: Gmelin:273 "Gmelin Registry Number"
is_a: CHEBI:37172
is_a: CHEBI:37176

[Term]
id: CHEBI:30541
name: silyl group
synonym: "-SiH3" EXACT [IUPAC:]
synonym: "silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Si" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
is_a: CHEBI:33246

[Term]
id: CHEBI:30574
name: silanylylidene group
synonym: "silanylylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=SiH-" EXACT [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
is_a: CHEBI:24433

[Term]
id: CHEBI:30587
name: silanediyl group
synonym: ">SiH2" EXACT [IUPAC:]
synonym: "silanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Si" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
is_a: CHEBI:24433

[Term]
id: CHEBI:30581
name: silanediylidene group
synonym: "silanediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=Si=" EXACT [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
is_a: CHEBI:24433

[Term]
id: CHEBI:30576
name: silanetriyl group
synonym: ">SiH-" EXACT [IUPAC:]
synonym: "silanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
is_a: CHEBI:24433

[Term]
id: CHEBI:30583
name: silanetetrayl group
synonym: ">Si<" EXACT [IUPAC:]
synonym: "silanetetrayl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
is_a: CHEBI:33246

[Term]
id: CHEBI:30569
name: silylidene group
synonym: "=SiH2" EXACT [IUPAC:]
synonym: "silylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Si" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
is_a: CHEBI:24433

[Term]
id: CHEBI:30572
name: silylidyne group
synonym: "#SiH" EXACT [IUPAC:]
synonym: "silylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSi" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29389
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" EXACT [IUPAC:]
synonym: "H6Si2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])[Si]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6Si2/c1-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZPGRFITIJYNEJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:368 "Gmelin Registry Number"
xref: ChemIDplus:1590-87-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:1590-87-0 "CAS Registry Number"
is_a: CHEBI:37172

[Term]
id: CHEBI:30594
name: disilanyl group
synonym: "disilanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Si2H5" EXACT [IUPAC:]
synonym: "H5Si2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30597
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6OSi2/c1-3-2/h1H,3H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKOZKEKDBJADSV-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1009 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:87963-93-7 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:33242
is_a: CHEBI:33583

[Term]
id: CHEBI:33691
name: helium hydride
synonym: "helium hydrides" EXACT [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+)" EXACT [IUPAC:]
synonym: "[HeH](2+)" EXACT [ChEBI:]
synonym: "hydridohelium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HHe" RELATED FORMULA [ChEBI:]
synonym: "[He++][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HHe/h1H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJMWZQOSYMBXSI-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:141161 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "HHe" RELATED FORMULA [ChEBI:]
synonym: "[He+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HHe/h1H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSFAAVLNFOAYQX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:2 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HHe/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFSHXFTVUHSLHV-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:1 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "aluminium hydrides" EXACT [ChEBI:]
synonym: "hydrides of aluminium" EXACT [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]" EXACT [IUPAC:]
synonym: "aluminium trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum trihydride" EXACT [ChemIDplus:]
synonym: "alumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum hydride" RELATED [NIST Chemistry WebBook:]
synonym: "AlH3" EXACT [IUPAC:]
synonym: "alane" EXACT [ChemIDplus:]
synonym: "AlH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Al]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZDRQVAHHNSJOQ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7784-21-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7784-21-6 "CAS Registry Number"
xref: Gmelin:245 "Gmelin Registry Number"
is_a: CHEBI:33622
is_a: CHEBI:37176

[Term]
id: CHEBI:30135
name: alumanyl group
synonym: "alumanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-AlH2" EXACT [IUPAC:]
synonym: "AlH2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30136
is_a: CHEBI:24433

[Term]
id: CHEBI:30133
name: hydridoaluminium
def: "An aluminium hydride that has formula HAl." []
synonym: "AlH" EXACT [NIST Chemistry WebBook:]
synonym: "lambda(1)-alumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AlH]" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPRIOUNJHPCKPV-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13967-22-1 "CAS Registry Number"
is_a: CHEBI:33622

[Term]
id: CHEBI:30134
name: hydridoaluminium(1+)
def: "An aluminium hydride that has formula AlH." []
synonym: "[AlH](+)" EXACT [ChEBI:]
synonym: "HAl+" EXACT [NIST Chemistry WebBook:]
synonym: "AlH(+)" EXACT [IUPAC:]
synonym: "hydridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH" RELATED FORMULA [ChEBI:]
synonym: "[Al+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.H/q+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSDSLUUQUQGTMP-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33622

[Term]
id: CHEBI:30139
name: tetrahydroaluminate(1-)
def: "An aluminium hydride that has formula AlH4." []
synonym: "AlH4-" EXACT [NIST Chemistry WebBook:]
synonym: "[AlH4](-)" EXACT [ChEBI:]
synonym: "tetrahydridoaluminate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH4(-)" EXACT [IUPAC:]
synonym: "alumanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlH4" RELATED FORMULA [ChEBI:]
synonym: "[H][Al-]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.4H/q-1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVZWSVHLGBNEIG-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:247 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:19469-81-9 "CAS Registry Number"
is_a: CHEBI:33622

[Term]
id: CHEBI:37183
name: tin hydride
synonym: "tin hydrides" EXACT [ChEBI:]
synonym: "hydrides of tin" EXACT [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" EXACT [IUPAC:]
synonym: "tin dihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnH2]" EXACT [IUPAC:]
synonym: "dihydridotin" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn.2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLGIDLDDXHSYFE-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:49031 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "SnMe2" EXACT [IUPAC:]
synonym: "[SnMe2]" EXACT [ChEBI:]
synonym: "dimethyl-lambda(2)-stannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyltin(II)" EXACT [IUPAC:]
synonym: "C2H6Sn" RELATED FORMULA [ChEBI:]
synonym: "C[Sn]C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CH3.Sn/h2*1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWEVMPIIOJUPRI-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:23120-99-2 "CAS Registry Number"
xref: Beilstein:3925118 "Beilstein Registry Number"
xref: ChemIDplus:23120-99-2 "CAS Registry Number"
xref: Beilstein:4122991 "Beilstein Registry Number"
xref: Gmelin:25416 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "SnH4" EXACT [IUPAC:]
synonym: "tetrahydridotin" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn.4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXCAEQNNTZANTK-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:783 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2406-52-2 "CAS Registry Number"
xref: ChemIDplus:2406-52-2 "CAS Registry Number"
is_a: CHEBI:37176
is_a: CHEBI:37183

[Term]
id: CHEBI:30570
name: stannylidene group
synonym: "stannylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=SnH2" EXACT [IUPAC:]
synonym: "H2Sn" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30419
is_a: CHEBI:24433

[Term]
id: CHEBI:30540
name: stannyl group
synonym: "-SnH3" EXACT [IUPAC:]
synonym: "stannyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30419
is_a: CHEBI:24433

[Term]
id: CHEBI:30571
name: stannylidyne group
synonym: "stannylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#SnH" EXACT [IUPAC:]
synonym: "HSn" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30419
is_a: CHEBI:24433

[Term]
id: CHEBI:30575
name: stannanetriyl group
synonym: "stannanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">SnH-" EXACT [IUPAC:]
synonym: "HSn" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30419
is_a: CHEBI:24433

[Term]
id: CHEBI:30536
name: stannanide
def: "A tin hydride that has formula H3Sn." []
synonym: "SnH3(-)" EXACT [IUPAC:]
synonym: "[SnH3](-)" EXACT [ChEBI:]
synonym: "trihydridostannate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn.3H/q-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHPSTOYAQZOFMO-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:184290 "Gmelin Registry Number"
is_a: CHEBI:37183

[Term]
id: CHEBI:30535
name: stannylium
def: "A tin hydride that has formula H3Sn." []
synonym: "SnH3(+)" EXACT [IUPAC:]
synonym: "[SnH3](+)" EXACT [ChEBI:]
synonym: "trihydridotin(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn.3H/q+1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXAPPPZXAZOTSW-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:184291 "Gmelin Registry Number"
is_a: CHEBI:37183

[Term]
id: CHEBI:37184
name: lead hydride
synonym: "lead hydrides" EXACT [ChEBI:]
synonym: "hydrides of lead" EXACT [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" EXACT [IUPAC:]
synonym: "Bleiwasserstoff" EXACT [ChEBI:]
synonym: "Plumban" EXACT [ChEBI:]
synonym: "tetrahydridolead" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pb.4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRCKXJLUPOKIPF-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:1078 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:15875-18-0 "CAS Registry Number"
is_a: CHEBI:37176
is_a: CHEBI:37184

[Term]
id: CHEBI:30568
name: plumbylidene group
synonym: "plumbylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=PbH2" EXACT [IUPAC:]
synonym: "H2Pb" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30181
is_a: CHEBI:24433

[Term]
id: CHEBI:30577
name: plumbanetriyl group
synonym: "plumbanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">PbH-" EXACT [IUPAC:]
synonym: "HPb" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30181
is_a: CHEBI:24433

[Term]
id: CHEBI:30543
name: plumbyl group
synonym: "plumbyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-PbH3" EXACT [IUPAC:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30181
is_a: CHEBI:24433

[Term]
id: CHEBI:30573
name: plumbylidyne group
synonym: "#PbH" EXACT [IUPAC:]
synonym: "plumbylidyne" EXACT [ChEBI:]
synonym: "HPb" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30181
is_a: CHEBI:24433

[Term]
id: CHEBI:37186
name: lead tetrafluoride
def: "A lead coordination entity that has formula F4Pb." []
synonym: "lead fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "lead tetrafluoride" EXACT [ChemIDplus:]
synonym: "lead(IV) fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "PbF4" EXACT [IUPAC:]
synonym: "[PbF4]" EXACT [MolBase:]
synonym: "tetrafluoridolead" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoroplumbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Pb" RELATED FORMULA [ChEBI:]
synonym: "F[Pb](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Pb/h4*1H;/q;;;;+4/p-4/f4F.Pb/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAFKGUAJYKXPDI-IPWPGNOFCM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7783-59-7 "CAS Registry Number"
xref: ChemIDplus:7783-59-7 "CAS Registry Number"
xref: Gmelin:2498 "Gmelin Registry Number"
xref: MolBase:1361 "MolBase"
is_a: CHEBI:37185
relationship: has_parent_hydride CHEBI:30181

[Term]
id: CHEBI:30182
name: tetraethyllead
def: "An organolead compound that has formula C8H20Pb." []
synonym: "[PbEt4]" EXACT [MolBase:]
synonym: "tetraethyl lead" EXACT [ChemIDplus:]
synonym: "PbEt4" EXACT [IUPAC:]
synonym: "TEL" EXACT [NIST Chemistry WebBook:]
synonym: "tetraethylplumbane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bleitetraethyl" EXACT [ChEBI:]
synonym: "tetraethyllead" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20Pb" RELATED FORMULA [ChEBI:]
synonym: "CC[Pb](CC)(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRMOZBOQVYRSEM-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78-00-2 "CAS Registry Number"
xref: ChemIDplus:3903146 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:78-00-2 "CAS Registry Number"
xref: Gmelin:68951 "Gmelin Registry Number"
xref: MolBase:600 "MolBase"
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(-)" EXACT [IUPAC:]
synonym: "trihydridoplumbate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PbH3](-)" EXACT [IUPAC:]
synonym: "plumbanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb-]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pb.3H/q-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYVRXZPUENPRAV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:504863 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "trihydridolead(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PbH3(+)]" EXACT [ChEBI:]
synonym: "H3Pb" RELATED FORMULA [ChEBI:]
synonym: "[H][Pb+]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pb.3H/q+1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXRLSVFTIJTCNH-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:1485461 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "[KH]" RELATED [MolBase:]
synonym: "Kaliumhydrid" EXACT [ChEBI:]
synonym: "potassium hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "HK" RELATED FORMULA [ChEBI:]
synonym: "[K][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/K.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTTOTNSKUYCDAV-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7693-26-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:7693-26-7 "CAS Registry Number"
xref: MolBase:1663 "MolBase"
is_a: CHEBI:37760

[Term]
id: CHEBI:50088
name: lithium hydrides
is_a: CHEBI:37760

[Term]
id: CHEBI:30146
name: lithium hydride
def: "A lithium hydride that has formula HLi." []
synonym: "lithium hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "LiH" EXACT [IUPAC:]
synonym: "[LiH]" RELATED [IUPAC:]
synonym: "hydridolithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrure de lithium" EXACT [NIST Chemistry WebBook:]
synonym: "HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIAPCJWMELPYOE-UHFFFAOYAL" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7580-67-8 "CAS Registry Number"
is_a: CHEBI:50088

[Term]
id: CHEBI:30148
name: hydridolithate(1-)
def: "A lithium hydride that has formula HLi." []
synonym: "Lithium hydride anion" EXACT [NIST Chemistry WebBook:]
synonym: "[LiH](-)" EXACT [ChEBI:]
synonym: "LiH(-)" EXACT [IUPAC:]
synonym: "hydridolithate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li][H-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li.H/q-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQPORAMEHYRKLM-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50088

[Term]
id: CHEBI:30147
name: hydridolithium(1+)
def: "A lithium hydride that has formula HLi." []
synonym: "LiH(+)" EXACT [IUPAC:]
synonym: "hydridolithium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[LiH](+)" EXACT [ChEBI:]
synonym: "HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li][H+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li.H/q+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSOYNNFNUCWPIZ-UHFFFAOYAU" EXACT 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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.4H/q-2;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBSJAYQRMDVFJU-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:29 "Gmelin Registry Number"
is_a: CHEBI:33790

[Term]
id: CHEBI:30504
name: hydridoberyllium
def: "A beryllium hydride that has formula BeH." []
synonym: "BeH" EXACT [IUPAC:]
synonym: "[BeH]" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYBCUKQQDUJLQN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13597-97-2 "CAS Registry Number"
xref: Gmelin:141164 "Gmelin Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "BeH(+)" EXACT [IUPAC:]
synonym: "Beryllium hydride cation" EXACT [NIST Chemistry WebBook:]
synonym: "BeH" RELATED FORMULA [ChEBI:]
synonym: "[Be+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.H/q+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMHJNSGNHYXBAE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:277460 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:19511-83-2 "CAS Registry Number"
is_a: CHEBI:33790

[Term]
id: CHEBI:30506
name: hydridoberyllate(1-)
def: "A beryllium hydride that has formula BeH." []
synonym: "Beryllium hydride anion" EXACT [NIST Chemistry WebBook:]
synonym: "[BeH](-)" EXACT [ChEBI:]
synonym: "hydridoberyllate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH(-)" EXACT [IUPAC:]
synonym: "BeH" RELATED FORMULA [ChEBI:]
synonym: "[Be-][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.H/q-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYJSQJZDMXOLES-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:404298 "Gmelin Registry Number"
is_a: CHEBI:33790

[Term]
id: CHEBI:33787
name: beryllium dihydride
def: "A beryllium hydride that has formula BeH2." []
synonym: "BeH2" EXACT [IUPAC:]
synonym: "beryllium hydride" RELATED [NIST Chemistry WebBook:]
synonym: "beryllium dihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BeH2]" EXACT [ChEBI:]
synonym: "BeH2" RELATED FORMULA [ChEBI:]
synonym: "[H][Be][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWASOQSEFLDYLC-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:28 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7787-52-2 "CAS Registry Number"
is_a: CHEBI:33790

[Term]
id: CHEBI:52625
name: inorganic hydroxy compound
synonym: "inorganic hydroxides" EXACT [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" EXACT [IUPAC:]
synonym: "trioxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3" RELATED FORMULA [ChEBI:]
synonym: "[H]OOO[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3/c1-3-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSPLKZUTYZBBKA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:200290 "Gmelin Registry Number"
is_a: CHEBI:52625

[Term]
id: CHEBI:29791
name: trioxidanyl group
synonym: "trioxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OOOH" EXACT [IUPAC:]
synonym: "HO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:46736
is_a: CHEBI:33246

[Term]
id: CHEBI:30493
name: trioxidanediyl group
synonym: "trioxidanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OOO-" EXACT [IUPAC:]
synonym: "O3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:46736
is_a: CHEBI:33246

[Term]
id: CHEBI:33977
name: metallic base
synonym: "metallic bases" EXACT [ChEBI:]
is_a: CHEBI:52625

[Term]
id: CHEBI:33978
name: alkali metal hydroxide
synonym: "alkali metal hydroxides" EXACT [ChEBI:]
synonym: "alkali metal base" EXACT [ChEBI:]
synonym: "alkali metal bases" EXACT [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: "potash lye" EXACT [ChemIDplus:]
synonym: "Potassium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "Kaliumhydroxid" EXACT [NIST Chemistry WebBook:]
synonym: "hydroxyde de potassium" EXACT [NIST Chemistry WebBook:]
synonym: "potassium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "caustic potash" EXACT [NIST Chemistry WebBook:]
synonym: "potasse caustique" EXACT [NIST Chemistry WebBook:]
synonym: "Aetzkali" EXACT [ChEBI:]
synonym: "KOH" EXACT [IUPAC:]
synonym: "HKO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[K+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/K.H2O/h;1H2/q+1;/p-1/fK.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWYUFKZDYYNOTN-GDVMLVAHCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1310-58-3 "CAS Registry Number"
xref: Gmelin:100448 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1310-58-3 "CAS Registry Number"
xref: KEGG COMPOUND:1310-58-3 "CAS Registry Number"
xref: KEGG COMPOUND:C12568 "KEGG COMPOUND"
is_a: CHEBI:33978

[Term]
id: CHEBI:33979
name: lithium hydroxide
def: "An alkali metal hydroxide that has formula HLiO." []
synonym: "Lithiumhydroxid" EXACT [ChEBI:]
synonym: "lithium hydrate" EXACT [NIST Chemistry WebBook:]
synonym: "lithium hydroxide anhydrous" EXACT [ChemIDplus:]
synonym: "lithium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "LiOH" EXACT [IUPAC:]
synonym: "HLiO" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[OH-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li.H2O/h;1H2/q+1;/p-1/fLi.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMFOQBRAJBCJND-YVGJXDCICZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1310-65-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1310-65-2 "CAS Registry Number"
xref: Gmelin:68415 "Gmelin Registry Number"
is_a: CHEBI:33978

[Term]
id: CHEBI:32145
name: sodium hydroxide
def: "An alkali metal hydroxide that has formula HNaO." []
synonym: "sodium hydrate" EXACT [NIST Chemistry WebBook:]
synonym: "hydroxyde de sodium" EXACT [NIST Chemistry WebBook:]
synonym: "Aetznatron" EXACT [ChEBI:]
synonym: "sodium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "soda lye" EXACT [NIST Chemistry WebBook:]
synonym: "caustic soda" EXACT [NIST Chemistry WebBook:]
synonym: "Natriumhydroxid" EXACT [NIST Chemistry WebBook:]
synonym: "Sodium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "soude caustique" EXACT [ChEBI:]
synonym: "NaOH" EXACT [IUPAC:]
synonym: "HNaO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[Na+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na.H2O/h;1H2/q+1;/p-1/fNa.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEMHJVSKTPXQMS-ZSNKPHOLCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:68430 "Gmelin Registry Number"
xref: KEGG COMPOUND:C12569 "KEGG COMPOUND"
xref: KEGG COMPOUND:1310-73-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1310-73-2 "CAS Registry Number"
xref: ChemIDplus:1310-73-2 "CAS Registry Number"
is_a: CHEBI:33978

[Term]
id: CHEBI:32108
name: rubidium hydroxide
def: "A rubidium molecular entity that has formula HORb." []
synonym: "Rubidium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "EINECS 215-186-0" EXACT [KEGG COMPOUND:]
synonym: "RbOH" EXACT [IUPAC:]
synonym: "rubidium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidium monohydroxide" EXACT [NIST Chemistry WebBook:]
synonym: "HORb" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[Rb+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O.Rb/h1H2;/q;+1/p-1/fHO.Rb/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPRMKOQKXYSDML-RMGIKTGQCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13515 "KEGG COMPOUND"
xref: Gmelin:100502 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1310-82-3 "CAS Registry Number"
xref: ChemIDplus:1310-82-3 "CAS Registry Number"
xref: KEGG COMPOUND:1310-82-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "CsOH" EXACT [IUPAC:]
synonym: "caesium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cesium hydrate" EXACT [NIST Chemistry WebBook:]
synonym: "CsHO" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[Cs+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cs.H2O/h;1H2/q+1;/p-1/fCs.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUCVOHYBFXVBRW-VIXSMZFCCM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:21351-79-1 "CAS Registry Number"
xref: Gmelin:100572 "Gmelin Registry Number"
xref: ChemIDplus:21351-79-1 "CAS Registry Number"
is_a: CHEBI:33978
is_a: CHEBI:37128

[Term]
id: CHEBI:33989
name: alkaline earth hydroxide
synonym: "alkaline-earth bases" EXACT [ChEBI:]
synonym: "alkaline-earth hydroxides" EXACT [ChEBI:]
synonym: "alkaline earth bases" EXACT [ChEBI:]
synonym: "alkaline earth base" EXACT [ChEBI:]
synonym: "alkaline earth hydroxides" EXACT [ChEBI:]
is_a: CHEBI:33977
is_a: CHEBI:33299

[Term]
id: CHEBI:35149
name: magnesium hydroxide
synonym: "magnesium hydroxides" EXACT [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" EXACT [ChEBI:]
synonym: "milk of magnesia" EXACT [NIST Chemistry WebBook:]
synonym: "magnesium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium hydrate" EXACT [NIST Chemistry WebBook:]
synonym: "magnesium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Magnesia, [Milk of]" EXACT [KEGG COMPOUND:]
synonym: "Magnesium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "Mg(OH)2" EXACT [IUPAC:]
synonym: "magnesium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2MgO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[OH-].[OH-].[Mg++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg.2H2O/h;2*1H2/q+2;;/p-2/fMg.2HO/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTHJTEIRLNZDEV-TXWDWBBECF" EXACT InChIKey [ChEBI:]
xref: Gmelin:485572 "Gmelin Registry Number"
xref: KEGG COMPOUND:C07876 "KEGG COMPOUND"
xref: ChemIDplus:1309-42-8 "CAS Registry Number"
xref: KEGG COMPOUND:1309-42-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:1309-42-8 "CAS Registry Number"
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 monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "MgOH" EXACT [IUPAC:]
synonym: "magnesium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "HMgO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[Mg]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg.H2O/h;1H2/q+1;/p-1/fMg.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNYOJUYSNFGNDV-WNKSFITPCY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12141-11-6 "CAS Registry Number"
xref: Gmelin:100396 "Gmelin Registry Number"
is_a: CHEBI:35149

[Term]
id: CHEBI:35150
name: calcium hydroxide
synonym: "calcium hydroxides" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "calcium hydrate" EXACT [NIST Chemistry WebBook:]
synonym: "Kalziumhydroxid" EXACT [ChEBI:]
synonym: "Loeschkalk" EXACT [ChEBI:]
synonym: "Ca(OH)2" EXACT [IUPAC:]
synonym: "calcium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "slaked lime" EXACT [NIST Chemistry WebBook:]
synonym: "calcium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrated lime" EXACT [NIST Chemistry WebBook:]
synonym: "hydralime" EXACT [ChemIDplus:]
synonym: "calcium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "geloeschter Kalk" EXACT [ChEBI:]
synonym: "H2CaO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CaH2O2" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[OH-].[Ca++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.2H2O/h;2*1H2/q+2;;/p-2/fCa.2HO/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXCZMVOFGPJBDE-NYCFDMCLCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12277 "KEGG COMPOUND"
xref: KEGG COMPOUND:1305-62-0 "CAS Registry Number"
xref: ChemIDplus:1305-62-0 "CAS Registry Number"
xref: Gmelin:846915 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1305-62-0 "CAS Registry Number"
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: "calcium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CaOH" EXACT [IUPAC:]
synonym: "calcium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCaO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[Ca]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.H2O/h;1H2/q+1;/p-1/fCa.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIZFHUJKFSNWKO-MQTNIZQACO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12177-67-2 "CAS Registry Number"
xref: Gmelin:100427 "Gmelin Registry Number"
is_a: CHEBI:35150

[Term]
id: CHEBI:35151
name: beryllium hydroxide
synonym: "beryllium hydroxides" EXACT [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" EXACT [IUPAC:]
synonym: "beryllium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH2O2" RELATED FORMULA [ChEBI:]
synonym: "[Be++].[OH-].[OH-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.2H2O/h;2*1H2/q+2;;/p-2/fBe.2HO/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPJWIROQQFWMMK-DLMIGKLRCF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13327-32-7 "CAS Registry Number"
xref: ChemIDplus:13327-32-7 "CAS Registry Number"
xref: Gmelin:1024 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "BeHO" RELATED FORMULA [ChEBI:]
synonym: "[Be]O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.H2O/h;1H2/q+1;/p-1/fBe.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTIMETPJOMYPHC-PGSSMQOHCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:100404 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:20768-68-7 "CAS Registry Number"
is_a: CHEBI:35151

[Term]
id: CHEBI:35152
name: barium hydroxide
synonym: "barium hydroxides" EXACT [ChEBI:]
is_a: CHEBI:33989

[Term]
id: CHEBI:32592
name: barium dihydroxide
def: "A barium hydroxide that has formula BaH2O2." []
synonym: "Aetzbaryt" EXACT [ChEBI:]
synonym: "caustic baryta" EXACT [NIST Chemistry WebBook:]
synonym: "barium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bariumhydroxid" EXACT [ChEBI:]
synonym: "barium dihydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "barium(II) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ba(OH)2" EXACT [IUPAC:]
synonym: "barium hydroxide lime" EXACT [ChemIDplus:]
synonym: "BaH2O2" RELATED FORMULA [ChEBI:]
synonym: "[OH-].[OH-].[Ba++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ba.2H2O/h;2*1H2/q+2;;/p-2/fBa.2HO/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQPZNWPYLFFXCP-SRMYETJBCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:846955 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:17194-00-2 "CAS Registry Number"
xref: ChemIDplus:17194-00-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "barium monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "BaHO" RELATED FORMULA [ChEBI:]
synonym: "O[Ba]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ba.H2O/h;1H2/q+1;/p-1/fBa.HO/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVYYDFCVPLFOKV-OTLFJNJDCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:100605 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12009-08-4 "CAS Registry Number"
is_a: CHEBI:35152

[Term]
id: CHEBI:35153
name: strontium hydroxide
synonym: "strontium hydroxides" EXACT [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: "strontium(2+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sr(OH)2" EXACT [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++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2H2O.Sr/h2*1H2;/q;;+2/p-2/f2HO.Sr/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUCCCPNEFXQJEL-HRZUOTDRCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:847042 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:18480-07-4 "CAS Registry Number"
xref: ChemIDplus:18480-07-4 "CAS Registry Number"
is_a: CHEBI:35153

[Term]
id: CHEBI:35109
name: strontium monohydroxide
def: "A strontium hydroxide that has formula HOSr." []
synonym: "SrOH" EXACT [IUPAC:]
synonym: "strontium(1+) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium monohydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "strontium hydroxide" RELATED [NIST Chemistry WebBook:]
synonym: "strontium(I) hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSr" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[Sr]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O.Sr/h1H2;/q;+1/p-1/fHO.Sr/h1h;/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGDJQLJUGUXYKQ-UYBJUKMZCK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12141-14-9 "CAS Registry Number"
xref: Gmelin:100506 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "ammonia aqueous" EXACT [ChemIDplus:]
synonym: "agua de amoniaco" EXACT [ChEBI:]
synonym: "hydroxyde d'ammonium" EXACT [ChEBI:]
synonym: "ammonia solution" EXACT [ChemIDplus:]
synonym: "hidroxido de amonio" EXACT [ChEBI:]
synonym: "ammonium hydroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ammonia water" EXACT [ChemIDplus:]
synonym: "Ammoniumhydroxid" EXACT [ChEBI:]
synonym: "NH4OH" EXACT [KEGG COMPOUND:]
synonym: "Ammonium hydroxide" EXACT [KEGG COMPOUND:]
synonym: "H4N.HO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[NH4+].[OH-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHUUQVKOLVNVRT-QBBVKLOVCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1336-21-6 "CAS Registry Number"
xref: KEGG COMPOUND:1336-21-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01358 "KEGG COMPOUND"
is_a: CHEBI:52625

[Term]
id: CHEBI:33259
name: homoatomic molecular entity
def: "A homoatomic molecular entity is a molecular entity consisting of one or more atoms of the same element." []
synonym: "homoatomic entity" EXACT [ChEBI:]
synonym: "homoatomic molecular entities" EXACT [ChEBI:]
is_a: CHEBI:23367

[Term]
id: CHEBI:33260
name: elemental hydrogen
is_a: CHEBI:33259
is_a: CHEBI:33608

[Term]
id: CHEBI:18276
name: dihydrogen
alt_id: CHEBI:25363
alt_id: CHEBI:13350
alt_id: CHEBI:5785
def: "An elemental hydrogen that has formula H2." []
synonym: "dihydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2" EXACT [IUPAC:]
synonym: "dihydrogen" EXACT [ChEBI:]
synonym: "molecular hydrogen" EXACT [ChEBI:]
synonym: "H2" EXACT [UniProt:]
synonym: "H2" EXACT [KEGG COMPOUND:]
synonym: "Hydrogen" EXACT [KEGG COMPOUND:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[H][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: Gmelin:3 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number"
xref: ChemIDplus:1333-74-0 "CAS Registry Number"
xref: MolBase:748 "MolBase"
xref: KEGG COMPOUND:C00282 "KEGG COMPOUND"
xref: KEGG COMPOUND:1333-74-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "H2" RELATED FORMULA [ChEBI:]
synonym: "[1H][1H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/i1+0H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-HXFQMGJMED" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1333-74-0 "CAS Registry Number"
is_a: CHEBI:18276

[Term]
id: CHEBI:29294
name: dideuterium
def: "A dihydrogen that has formula D2." []
synonym: "(2)H2" EXACT [IUPAC:]
synonym: "dideuterium" EXACT IUPAC_NAME [IUPAC:]
synonym: "D2" EXACT [IUPAC:]
synonym: "Deuterium" RELATED [NIST Chemistry WebBook:]
synonym: "D2" RELATED FORMULA [ChEBI:]
synonym: "[2H][2H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/i1+1D" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-VVKOMZTBEA" EXACT InChIKey [ChEBI:]
xref: Gmelin:18 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7782-39-0 "CAS Registry Number"
xref: ChemIDplus:7782-39-0 "CAS Registry Number"
xref: Gmelin:259248 "Gmelin Registry Number"
is_a: CHEBI:18276

[Term]
id: CHEBI:29298
name: ditritium
def: "A dihydrogen that has formula T2." []
synonym: "T2" EXACT [IUPAC:]
synonym: "ditritium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3)H2" EXACT [IUPAC:]
synonym: "Tritium" EXACT [ChemIDplus:]
synonym: "T2" RELATED FORMULA [ChEBI:]
synonym: "[3H][3H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H/i1+2T" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-JMRXTUGHEQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10028-17-8 "CAS Registry Number"
xref: Gmelin:16 "Gmelin Registry Number"
xref: ChemIDplus:10028-17-8 "CAS Registry Number"
is_a: CHEBI:18276

[Term]
id: CHEBI:33251
name: monoatomic hydrogen
def: "An elemental hydrogen that has formula H." []
synonym: "atomic hydrogen" EXACT [ChEBI:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYAN" 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(.)" EXACT [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=1/H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-UHFFFAOYAY" EXACT 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(.)" EXACT [IUPAC:]
synonym: "hydrogen radical" EXACT [NIST Chemistry WebBook:]
synonym: "p(+)e(-)" EXACT [IUPAC:]
synonym: "hydrogen atom" RELATED [NIST Chemistry WebBook:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-IGMARMGPEW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12385-13-6 "CAS Registry Number"
is_a: CHEBI:29235

[Term]
id: CHEBI:29303
name: deuterium(.)
def: "A hydrogen(.) that has formula D." []
synonym: "D(.)" EXACT [IUPAC:]
synonym: "deuterium(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "d(+)e(-)" EXACT [IUPAC:]
synonym: "monodeuterium" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2)H(.)" EXACT [IUPAC:]
synonym: "atomic deuterium" EXACT [ChemIDplus:]
synonym: "deuterium atom" RELATED [NIST Chemistry WebBook:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-OUBTZVSYEO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16873-17-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:16873-17-9 "CAS Registry Number"
xref: Gmelin:17567 "Gmelin Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "(3)H(.)" EXACT [IUPAC:]
synonym: "monotritium" EXACT IUPAC_NAME [IUPAC:]
synonym: "t(+)e(-)" EXACT [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZCKVEUIGOORGS-NJFSPNSNEM" EXACT InChIKey [ChEBI:]
xref: Gmelin:17568 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "hydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(-)" EXACT [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[H-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12184-88-2 "CAS Registry Number"
xref: Gmelin:14911 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number"
is_a: CHEBI:33251

[Term]
id: CHEBI:29301
name: deuteride
def: "A hydride that has formula D." []
synonym: "D(-)" EXACT [IUPAC:]
synonym: "Deuterium anion" EXACT [NIST Chemistry WebBook:]
synonym: "deuteride" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2)H(-)" EXACT [IUPAC:]
synonym: "d(+)(e(-))2" EXACT [IUPAC:]
synonym: "D" RELATED FORMULA [ChEBI:]
synonym: "[2H-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H/q-1/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-OUBTZVSYEM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14452-69-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "T(-)" EXACT [IUPAC:]
synonym: "(3)H(-)" EXACT [IUPAC:]
synonym: "T" RELATED FORMULA [ChEBI:]
synonym: "[3H-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H/q-1/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-NJFSPNSNEK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:29239

[Term]
id: CHEBI:29300
name: protide
def: "A hydride that has formula H." []
synonym: "(1)H(-)" EXACT [IUPAC:]
synonym: "p(+)(e(-))2" EXACT [IUPAC:]
synonym: "protide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[1H-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H/q-1/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLGZELKXQMTEMM-IGMARMGPEU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12184-88-2 "CAS Registry Number"
is_a: CHEBI:29239

[Term]
id: CHEBI:48237
name: hydrido group
synonym: "H-" EXACT [IUPAC:]
synonym: "-H" EXACT [IUPAC:]
synonym: "hydrido" EXACT IUPAC_NAME [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29239
is_a: CHEBI:24433

[Term]
id: CHEBI:48238
name: mu-hydrido group
synonym: "mu-hydrido" EXACT IUPAC_NAME [IUPAC:]
synonym: "-H-" EXACT [IUPAC:]
synonym: "H" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29239
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(+)" EXACT [IUPAC:]
synonym: "[H3](+)" EXACT [ChEBI:]
synonym: "H3+" EXACT [NIST Chemistry WebBook:]
synonym: "H3" RELATED FORMULA [ChEBI:]
synonym: "[H][H+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWLPJNYQVKBMAN-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:249 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:28132-48-1 "CAS Registry Number"
is_a: CHEBI:33260

[Term]
id: CHEBI:33238
name: monoatomic entity
def: "A monoatomic entity is a molecular entity consisting of a single atom." []
synonym: "monoatomic entities" EXACT [ChEBI:]
synonym: "atomic entity" EXACT [ChEBI:]
is_a: CHEBI:33259

[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-)" EXACT [IUPAC:]
synonym: "azanetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
synonym: "[N-3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWXTWZIUMCFMSG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:16413 "Gmelin Registry Number"
is_a: CHEBI:33268

[Term]
id: CHEBI:29351
name: nitrogen(.)
def: "A monoatomic nitrogen that has formula N." []
synonym: "nitrogen radical" EXACT [NIST Chemistry WebBook:]
synonym: "atomic nitrogen" EXACT [ChemIDplus:]
synonym: "N(.)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJGQUHMNIGDVPM-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17778-88-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:17778-88-0 "CAS Registry Number"
is_a: CHEBI:33268

[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.)" EXACT [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/O" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYAJ" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:17778-80-2 "CAS Registry Number"
is_a: CHEBI:33264

[Term]
id: CHEBI:29356
name: oxide(2-)
def: "A monoatomic oxygen that has formula O." []
synonym: "O(2-)" EXACT [IUPAC:]
synonym: "oxide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxide" RELATED [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHKZTVQIVOEVFO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33264

[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" EXACT [ChemIDplus:]
synonym: "helium" RELATED [IUPAC:]
synonym: "He" RELATED [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/He" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-59-7 "CAS Registry Number"
xref: MolBase:922 "MolBase"
is_a: CHEBI:33315

[Term]
id: CHEBI:33411
name: monoatomic sulfur
synonym: "atomic sulfur" EXACT [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: "sulfide" RELATED [UniProt:]
synonym: "sulfide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S(2-)" EXACT [IUPAC:]
synonym: "Sulfide" RELATED [ChemIDplus:]
synonym: "sulphide" EXACT [ChEBI:]
synonym: "sulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCKMPCXJQFINFW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0569 "UM-BBD compID"
xref: ChemIDplus:18496-25-8 "CAS Registry Number"
is_a: CHEBI:33411
relationship: is_conjugate_base_of CHEBI:29919

[Term]
id: CHEBI:33419
name: monoatomic carbon
synonym: "atomic carbon" EXACT [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-)" EXACT [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C-4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDUNCNLRRKCJGZ-UHFFFAOYAL" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "C(+)" EXACT [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKDCRJWYAGBLFY-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14067-05-1 "CAS Registry Number"
is_a: CHEBI:33419

[Term]
id: CHEBI:33433
name: monoatomic halogen
synonym: "monoatomic halogens" EXACT [ChEBI:]
is_a: CHEBI:33238

[Term]
id: CHEBI:33432
name: monoatomic chlorine
synonym: "atomic chlorine" EXACT [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(.)" EXACT [IUPAC:]
synonym: "chlorine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorine radical" EXACT [NIST Chemistry WebBook:]
synonym: "monochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
synonym: "[Cl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Cl" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:22537-15-1 "CAS Registry Number"
is_a: CHEBI:33432

[Term]
id: CHEBI:33466
name: monoatomic phosphorus
synonym: "atomic phosphorus" EXACT [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: "phosphorus atom" RELATED [NIST Chemistry WebBook:]
synonym: "P(.)" EXACT [IUPAC:]
synonym: "monophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/P" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYAC" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7723-14-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "phosphide(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P-3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZTWZIMSKAGPSB-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22569-71-7 "CAS Registry Number"
xref: Gmelin:16414 "Gmelin Registry Number"
is_a: CHEBI:33466

[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" EXACT [IUPAC:]
synonym: "B(3-)" EXACT [IUPAC:]
synonym: "boride(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B-3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXUAMGWCVYZOLV-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33610

[Term]
id: CHEBI:33627
name: monoatomic aluminium
synonym: "atomic aluminium" EXACT [ChEBI:]
synonym: "atomic aluminum" EXACT [ChEBI:]
synonym: "Al" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33238
is_a: CHEBI:33628

[Term]
id: CHEBI:33785
name: monoatomic beryllium
synonym: "atomic beryllium" EXACT [ChEBI:]
synonym: "Be" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33784
is_a: CHEBI:33238

[Term]
id: CHEBI:39133
name: beryllium ion
synonym: "beryllium ions" EXACT [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" EXACT [MSDchem:]
synonym: "[Kr]" RELATED [MolBase:]
synonym: "Kr" RELATED FORMULA [ChEBI:]
synonym: "[Kr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Kr" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: MolBase:925 "MolBase"
xref: MSDchem:KR "MSDchem"
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" EXACT [MSDchem:]
synonym: "Xe" RELATED FORMULA [ChEBI:]
synonym: "[Xe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Xe" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:]
xref: MolBase:926 "MolBase"
xref: MSDchem:XE "MSDchem"
xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number"
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: "(129)Xe" EXACT [IUPAC:]
synonym: "xenon-129" RELATED [ChEBI:]
synonym: "(129)54Xe" EXACT [IUPAC:]
synonym: "xenon-129" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xe" RELATED FORMULA [ChEBI:]
synonym: "[129Xe]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Xe/i1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHNFHKCVQCLJFQ-YPZZEJLDES" EXACT 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(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "argon" RELATED [MSDchem:]
synonym: "argon atom" RELATED [NIST Chemistry WebBook:]
synonym: "ARGON" EXACT [MSDchem:]
synonym: "[Ar]" RELATED [MolBase:]
synonym: "Ar" RELATED FORMULA [ChEBI:]
synonym: "[Ar]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ar" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYAW" RELATED InChIKey [ChEBI:]
xref: MSDchem:AR "MSDchem"
xref: MolBase:924 "MolBase"
xref: NIST Chemistry WebBook:7440-37-1 "CAS Registry Number"
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=1/Ne" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYAG" RELATED InChIKey [ChEBI:]
xref: MolBase:923 "MolBase"
xref: NIST Chemistry WebBook:7440-01-9 "CAS Registry Number"
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=1/Rn" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
is_a: CHEBI:49999

[Term]
id: CHEBI:33262
name: elemental oxygen
is_a: CHEBI:33259
is_a: CHEBI:25806

[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:10745
alt_id: CHEBI:13416
alt_id: CHEBI:23833
alt_id: CHEBI:25366
alt_id: CHEBI:44742
def: "A homoatomic molecule that has formula O2." []
synonym: "O(2)" EXACT [UniProt:]
synonym: "O2" EXACT [IUPAC:]
synonym: "Disauerstoff" EXACT [ChEBI:]
synonym: "dioxygene" EXACT [ChEBI:]
synonym: "dioxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "[OO]" EXACT [MolBase:]
synonym: "Oxygen" EXACT [KEGG COMPOUND:]
synonym: "O2" EXACT [KEGG COMPOUND:]
synonym: "O2" EXACT [UniProt:]
synonym: "molecular oxygen" EXACT [ChEBI:]
synonym: "OXYGEN MOLECULE" EXACT [MSDchem:]
synonym: "O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYAM" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7782-44-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:7782-44-7 "CAS Registry Number"
xref: MolBase:750 "MolBase"
xref: Gmelin:485 "Gmelin Registry Number"
xref: KEGG COMPOUND:7782-44-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00007 "KEGG COMPOUND"
xref: MSDchem:OXY "MSDchem"
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" EXACT [ChEBI:]
synonym: "singlet molecular oxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "O=O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYAM" RELATED InChIKey [ChEBI:]
xref: Gmelin:491 "Gmelin Registry Number"
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)(..)" EXACT [ChEBI:]
synonym: "(O2)(2.)" EXACT [IUPAC:]
synonym: "dioxidanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "triplet molecular oxygen" EXACT [IUPAC:]
synonym: "O2(2.)" EXACT [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "[O][O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2/c1-2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MYMOFIZGZYHOMD-UHFFFAOYAM" RELATED InChIKey [ChEBI:]
xref: Gmelin:492 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "[O2](2+)" EXACT [ChEBI:]
synonym: "dioxidanebis(ylium)" EXACT [IUPAC:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "[O+]#[O+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2/c1-2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIWXMCONPJOXBL-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:48980 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "dioxidanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "peroxide" EXACT [IUPAC:]
synonym: "dioxide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O2(2-)" EXACT [IUPAC:]
synonym: "[O2](2-)" EXACT [ChEBI:]
synonym: "O2" RELATED FORMULA [ChEBI:]
synonym: "[O-][O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2/c1-2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANAIPYUSIMHBEL-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MSDchem:PER "MSDchem"
xref: Gmelin:486 "Gmelin Registry Number"
is_a: CHEBI:33263

[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" EXACT [ChEBI:]
synonym: "O3" EXACT [IUPAC:]
synonym: "ozone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trisauerstoff" EXACT [ChEBI:]
synonym: "Ozon" EXACT [ChEBI:]
synonym: "ozono" EXACT [ChEBI:]
synonym: "trioxygene" EXACT [ChEBI:]
synonym: "ozone" EXACT [ChEBI:]
synonym: "[OO2]" EXACT [MolBase:]
synonym: "trioxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[O-][O+]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O3/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBENFWSGALASAD-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: MolBase:931 "MolBase"
xref: ChemIDplus:10028-15-6 "CAS Registry Number"
xref: Gmelin:1101 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10028-15-6 "CAS Registry Number"
is_a: CHEBI:26523
is_a: CHEBI:25362
is_a: CHEBI:33265

[Term]
id: CHEBI:25362
name: homoatomic molecule
def: "A homoatomic molecule is a molecule consisting of atoms of the same element." []
synonym: "homoatomic molecules" EXACT [ChEBI:]
synonym: "homoatomic molecule" EXACT [ChEBI:]
is_a: CHEBI:25367
is_a: CHEBI:33259

[Term]
id: CHEBI:17997
name: dinitrogen
alt_id: CHEBI:14660
alt_id: CHEBI:13388
alt_id: CHEBI:43128
alt_id: CHEBI:338336
alt_id: CHEBI:7593
alt_id: CHEBI:25365
def: "A homoatomic molecule that has formula N2." []
synonym: "dinitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" EXACT [IUPAC:]
synonym: "N#N" EXACT [ChEBI:]
synonym: "N2" EXACT [UniProt:]
synonym: "Nitrogen" EXACT [KEGG COMPOUND:]
synonym: "N2" EXACT [KEGG COMPOUND:]
synonym: "molecular nitrogen" EXACT [ChEBI:]
synonym: "N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJGRMHOSHXDMSA-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7727-37-9 "CAS Registry Number"
xref: Gmelin:150 "Gmelin Registry Number"
xref: ChemIDplus:7727-37-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00697 "KEGG COMPOUND"
xref: KEGG COMPOUND:7727-37-9 "CAS Registry Number"
is_a: CHEBI:33266
relationship: is_conjugate_base_of CHEBI:30102
is_a: CHEBI:25362

[Term]
id: CHEBI:33403
name: elemental sulfur
is_a: CHEBI:33259
is_a: CHEBI:26835

[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-)" EXACT [ChEBI:]
synonym: "disulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2(2-)" EXACT [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "[S-][S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S2/c1-2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWVRJZXYUQBNHW-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:754 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "sulfur dimer" EXACT [NIST Chemistry WebBook:]
synonym: "disulphur" EXACT [ChEBI:]
synonym: "disulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dischwefel" EXACT [ChEBI:]
synonym: "S2" RELATED FORMULA [ChEBI:]
synonym: "S=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAHNFPMIPQKPPI-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:753 "Gmelin Registry Number"
xref: ChemIDplus:23550-45-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "S=S=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S3/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVSDADJBGGUCLP-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12597-03-4 "CAS Registry Number"
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: "trisulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S3](2-)" EXACT [IUPAC:]
synonym: "[SSS](2-)" EXACT [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "[S-]S[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S3/c1-3-2/h1-2H/p-2/fS3/h1-2h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBMBVTRWEAAZEY-GCRQZTNYCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:184393 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "S=[S+]#[S+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S3/c1-3-2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJOYLBCIKCATDB-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:200409 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "tetrasulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
synonym: "S=S=S=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S4/c1-3-4-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOOGPFMMGKCAGU-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:25835 "Gmelin Registry Number"
is_a: CHEBI:33414

[Term]
id: CHEBI:29403
name: tetrasulfide(2-)
def: "A tetraatomic sulfur that has formula S4." []
synonym: "[S4](2-)" EXACT [IUPAC:]
synonym: "[SSSS](2-)" EXACT [IUPAC:]
synonym: "tetrasulfanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrasulfide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
synonym: "[S-]SS[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S4/c1-3-4-2/h1-2H/p-2/fS4/h1-2h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKRMQEUTISXXQP-FZBKBJSXCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:25836 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "S4(2+)" EXACT [IUPAC:]
synonym: "tetrasulfur(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S4" RELATED FORMULA [ChEBI:]
synonym: "S=[S+][S+]=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S4/c1-3-4-2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTPMRTYPKXIHPC-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:558418 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S4/c1-2-4-3-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWWQJUISNMIVLJ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:25882 "Gmelin Registry Number"
xref: ChemIDplus:19269-85-3 "CAS Registry Number"
is_a: CHEBI:33414

[Term]
id: CHEBI:29385
name: cyclooctasulfur
def: "A homomonocyclic compound that has formula S8." []
synonym: "octasulfur" EXACT [NIST Chemistry WebBook:]
synonym: "S8" EXACT [IUPAC:]
synonym: "cyclooctasulfur" EXACT [ChemIDplus:]
synonym: "octathiocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "S8" RELATED FORMULA [ChEBI:]
synonym: "S1SSSSSSS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S8/c1-2-4-6-8-7-5-3-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLQNHALFVCURHW-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10544-50-0 "CAS Registry Number"
xref: Gmelin:2973 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10544-50-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "polysulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfur" EXACT [KEGG COMPOUND:]
synonym: "S" RELATED [KEGG COMPOUND:]
synonym: "Sulfur, precipitated" EXACT [KEGG COMPOUND:]
synonym: "S3" RELATED FORMULA [ChEBI:]
synonym: "S" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9035-99-8 "CAS Registry Number"
xref: ChemIDplus:7704-34-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00087 "KEGG COMPOUND"
xref: KEGG COMPOUND:7704-34-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "S5" RELATED FORMULA [ChEBI:]
synonym: "s1ssss1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S5/c1-2-4-5-3-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEVHCWHUQVZNMT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12597-10-3 "CAS Registry Number"
is_a: CHEBI:50496

[Term]
id: CHEBI:45147
name: pentasulfide(2-)
def: "A pentaatomic sulfur that has formula S5." []
synonym: "PENTASULFIDE-SULFUR" EXACT [MSDchem:]
synonym: "pentasulfane-1,5-diide" EXACT IUPAC_NAME [IUPAC:]
synonym: "S5" RELATED FORMULA [ChEBI:]
synonym: "[S-]SSS[S-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2S5/c1-3-5-4-2/h1-2H/p-2/fS5/h1-2h/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBNHIFPJXGPDIP-QNLZTCFHCU" EXACT InChIKey [ChEBI:]
xref: MSDchem:PS5 "MSDchem"
xref: Gmelin:184731 "Gmelin Registry Number"
is_a: CHEBI:50496
relationship: is_conjugate_base_of CHEBI:30611

[Term]
id: CHEBI:33434
name: elemental halogen
synonym: "elemental halogen" EXACT [ChEBI:]
synonym: "elemental halogens" EXACT [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" EXACT [IUPAC:]
synonym: "chlorine" RELATED [ChemIDplus:]
synonym: "molecular chlorine" EXACT [NIST Chemistry WebBook:]
synonym: "Cl2" RELATED FORMULA [ChEBI:]
synonym: "ClCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZBUYRJDOAKODT-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7782-50-5 "CAS Registry Number"
xref: Beilstein:3902968 "Beilstein Registry Number"
xref: ChemIDplus:7782-50-5 "CAS Registry Number"
xref: Gmelin:788 "Gmelin Registry Number"
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" EXACT [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(.)" EXACT [IUPAC:]
synonym: "fluorine atom" RELATED [NIST Chemistry WebBook:]
synonym: "fluorine radical" EXACT [NIST Chemistry WebBook:]
synonym: "monofluorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[F]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/F" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14762-94-8 "CAS Registry Number"
xref: Gmelin:16281 "Gmelin Registry Number"
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: "bifluoriden" EXACT [NIST Chemistry WebBook:]
synonym: "difluorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2" EXACT [IUPAC:]
synonym: "F2" RELATED FORMULA [ChEBI:]
synonym: "FF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXGOKWXKJXAPGV-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7782-41-4 "CAS Registry Number"
xref: Gmelin:544 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7782-41-4 "CAS Registry Number"
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" EXACT [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(.)" EXACT [IUPAC:]
synonym: "iodine(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine radical" EXACT [NIST Chemistry WebBook:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[I]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/I" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14362-44-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Jod" RELATED [NIST Chemistry WebBook:]
synonym: "diiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "molecular iodine" EXACT [NIST Chemistry WebBook:]
synonym: "diiodine" EXACT [UniProt:]
synonym: "I2" EXACT [KEGG COMPOUND:]
synonym: "Iodine" EXACT [KEGG COMPOUND:]
synonym: "I2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "II" EXACT SMILES [ChEBI:]
synonym: "InChI=1/I2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNDPGZBMCMUPRI-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7553-56-2 "CAS Registry Number"
xref: ChemIDplus:7553-56-2 "CAS Registry Number"
xref: Gmelin:1160 "Gmelin Registry Number"
xref: CiteXplore:15206581 "PubMed citation"
xref: Beilstein:3587194 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01382 "KEGG COMPOUND"
xref: KEGG COMPOUND:7553-56-2 "CAS Registry Number"
is_a: CHEBI:36891

[Term]
id: CHEBI:36898
name: diiodide(.1-)
def: "A diatomic iodine that has formula I2." []
synonym: "[I2](.-)" EXACT [ChEBI:]
synonym: "I2(.-)" EXACT [IUPAC:]
synonym: "diiodide(.1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "I2" RELATED FORMULA [ChEBI:]
synonym: "I[I-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/I2/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFBYUGJUYILLQW-UHFFFAOYAU" EXACT 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" EXACT [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(.)" EXACT [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=1/Br" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10097-32-2 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Br" RELATED FORMULA [ChEBI:]
synonym: "[Br+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Br/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOUPRKFYMHZDHZ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:22541-56-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Br2" RELATED FORMULA [ChEBI:]
synonym: "BrBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Br2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDTBXPJZTBHREO-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7726-95-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7726-95-6 "CAS Registry Number"
xref: Gmelin:1182 "Gmelin Registry Number"
is_a: CHEBI:36889

[Term]
id: CHEBI:33465
name: elemental pnictogen
synonym: "elemental pnictogens" EXACT [ChEBI:]
synonym: "elemental pnictogen" EXACT [ChEBI:]
is_a: CHEBI:33259
is_a: CHEBI:33302

[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-)" EXACT [IUPAC:]
synonym: "diazenediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "[N-]=[N-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2/c1-2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZZJUZUZJRQHLZ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1565041 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "diazanetetraide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "[N--][N--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2/c1-2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXMOGIXOTMNDOH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33266
relationship: is_conjugate_base_of CHEBI:30104

[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+)" EXACT [IUPAC:]
synonym: "N2" RELATED FORMULA [ChEBI:]
synonym: "N#[N++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2/c1-2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYFKRGCHLWERIB-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33266

[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" EXACT [ChEBI:]
synonym: "hexazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6" RELATED FORMULA [ChEBI:]
synonym: "n1nnnnn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N6/c1-2-4-6-5-3-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRBKSJIXFZPPGF-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:1819 "Gmelin Registry Number"
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: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" EXACT [ChEBI:]
synonym: "P2" EXACT [IUPAC:]
synonym: "phosphorus dimer" EXACT [NIST Chemistry WebBook:]
synonym: "diphosphyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "P#P" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOBPTJZYDGNHLR-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12185-09-0 "CAS Registry Number"
xref: Gmelin:1400241 "Gmelin Registry Number"
is_a: CHEBI:33475

[Term]
id: CHEBI:33479
name: diphosphide(2-)
def: "A diatomic phosphorus that has formula P2." []
synonym: "P2(2-)" EXACT [IUPAC:]
synonym: "[P2](2-)" EXACT [ChEBI:]
synonym: "diphosphide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "P=P(2-)" EXACT [ChEBI:]
synonym: "diphosphenediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "P2" RELATED FORMULA [ChEBI:]
synonym: "[P-]=[P-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P2/c1-2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYXBLQSKEWOSAS-UHFFFAOYAC" EXACT 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" EXACT [ChemIDplus:]
synonym: "tetraatomic phosphorus" RELATED [ChemIDplus:]
synonym: "molecular phosphorus" EXACT [ChemIDplus:]
synonym: "[Td-(13)-Delta(4)-closo]tetraphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "P4" EXACT [NIST Chemistry WebBook:]
synonym: "tetraphosphorus" EXACT [IUPAC:]
synonym: "phosphorus tetramer" EXACT [NIST Chemistry WebBook:]
synonym: "tetrameric phosphorus" EXACT [ChemIDplus:]
synonym: "tetrahedro-tetraphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "white phosphorus" EXACT [ChemIDplus:]
synonym: "phosphorus" RELATED [NIST Chemistry WebBook:]
synonym: "P4" RELATED FORMULA [ChEBI:]
synonym: "p12p3p1p23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P4/c1-2-3(1)4(1)2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBSZRRSYVTXPNB-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:25827 "Gmelin Registry Number"
xref: Gmelin:1856 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12185-10-3 "CAS Registry Number"
xref: ChemIDplus:12185-10-3 "CAS Registry Number"
is_a: CHEBI:35894

[Term]
id: CHEBI:35898
name: tetraphosphorus(1+)
def: "A tetraatomic phosphorus that has formula P4." []
synonym: "P4(+)" EXACT [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](+)" EXACT [ChEBI:]
synonym: "P4" RELATED FORMULA [ChEBI:]
synonym: "[P+]12p3p1p23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P4/c1-2-3(1)4(1)2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPTMHAAYCORNKQ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:62611-24-9 "CAS Registry Number"
xref: Gmelin:532677 "Gmelin Registry Number"
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" EXACT [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-)" EXACT [IUPAC:]
synonym: "arsenide" EXACT [IUPAC:]
synonym: "arsanetriide" EXACT IUPAC_NAME [IUPAC:]
synonym: "As" RELATED FORMULA [ChEBI:]
synonym: "[As-3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVBJMPGOALGYQS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:40562 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As/q+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LULLIKNODDLMDQ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:40114 "Gmelin Registry Number"
is_a: CHEBI:35827

[Term]
id: CHEBI:35829
name: arsenic(5+)
def: "A monoatomic arsenic that has formula As." []
synonym: "As(5+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As/q+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAYXDMNJJFVXCI-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:17728 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "diarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic dimer" EXACT [NIST Chemistry WebBook:]
synonym: "As#As" EXACT [ChEBI:]
synonym: "As2" RELATED FORMULA [ChEBI:]
synonym: "[As]#[As]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFCZHQLUEDCQKI-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:23878-46-8 "CAS Registry Number"
is_a: CHEBI:35831

[Term]
id: CHEBI:35869
name: diarsenic(1+)
def: "A diatomic arsenic that has formula As2." []
synonym: "[As2](+)" EXACT [ChEBI:]
synonym: "diarsenic(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "As2(+)" EXACT [IUPAC:]
synonym: "As2" RELATED FORMULA [ChEBI:]
synonym: "[As]#[As+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIVCFMLFAMWTJV-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:404506 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As3/c1-2-3-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBZYKQJVGNFPHH-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:323619 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "As4" EXACT [IUPAC:]
synonym: "As4" RELATED FORMULA [ChEBI:]
synonym: "[As]12[As]3[As]1[As]23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As4/c1-2-3(1)4(1)2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYVQXFOBKTWZCW-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:1962 "Gmelin Registry Number"
xref: Gmelin:141670 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12187-08-5 "CAS Registry Number"
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(+)" EXACT [ChEBI:]
synonym: "[As4](+)" EXACT [ChEBI:]
synonym: "As4" RELATED FORMULA [ChEBI:]
synonym: "[As]12[As]3[As]1[As+]23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As4/c1-2-3(1)4(1)2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHDCJBVYMJTAMR-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:73145-35-4 "CAS Registry Number"
xref: Gmelin:532707 "Gmelin Registry Number"
is_a: CHEBI:35833

[Term]
id: CHEBI:33609
name: elemental boron
synonym: "boron" RELATED [NIST Chemistry WebBook:]
synonym: "trona elemental boron" EXACT [NIST Chemistry WebBook:]
xref: NIST Chemistry WebBook:7440-42-8 "CAS Registry Number"
is_a: CHEBI:22916
is_a: CHEBI:33259

[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]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[B]%16%17%18%19" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IETQMFJBTNNARX-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:142527 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJOUINPVAACZEN-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:2634968 "Gmelin Registry Number"
is_a: CHEBI:33609

[Term]
id: CHEBI:51706
name: dodecaboride(2-)
synonym: "[B]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]%15%18%19[B]%10%12([B-]9%11%17%18)[B-]%13%14%16%19" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLCRMYZWTMTCKR-UHFFFAOYAN" EXACT 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" EXACT [IUPAC:]
synonym: "boron" RELATED [NIST Chemistry WebBook:]
synonym: "diboryne" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2" RELATED FORMULA [ChEBI:]
synonym: "B#B" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOCHARZZJNPSEU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:276 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14452-61-0 "CAS Registry Number"
is_a: CHEBI:51708

[Term]
id: CHEBI:51709
name: diboron(4+)
def: "A diatomic boron that has formula B2." []
synonym: "[B2](4+)" EXACT [ChEBI:]
synonym: "diboron(4+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "B2(4+)" EXACT [IUPAC:]
synonym: "B2" RELATED FORMULA [ChEBI:]
synonym: "[B++][B++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2/c1-2/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKLOYUWGBHSXTM-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51708

[Term]
id: CHEBI:33628
name: elemental aluminium
synonym: "elemental aluminum" EXACT [ChEBI:]
is_a: CHEBI:33259
is_a: CHEBI:33620

[Term]
id: CHEBI:33629
name: aluminium(0)
def: "An elemental aluminium that has formula Al." []
synonym: "Aln" EXACT [IUPAC:]
synonym: "Al(0)" EXACT [ChEBI:]
synonym: "aluminium(0)" EXACT [IUPAC:]
synonym: "aluminum metal" EXACT [NIST Chemistry WebBook:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7429-90-5 "CAS Registry Number"
is_a: CHEBI:33628

[Term]
id: CHEBI:33630
name: diatomic aluminium
synonym: "diatomic aluminum" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "dialuminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al2" EXACT [IUPAC:]
synonym: "Al2" RELATED FORMULA [ChEBI:]
synonym: "[Al]#[Al]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Al" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSDQMOYYLXMEPS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:453 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:32752-94-6 "CAS Registry Number"
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(-)" EXACT [IUPAC:]
synonym: "[Al2](-)" EXACT [ChEBI:]
synonym: "Al2" RELATED FORMULA [ChEBI:]
synonym: "[Al+]=[Al--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Al.H/q-2;+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKKDTUVJHBFUBW-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:460 "Gmelin Registry Number"
is_a: CHEBI:33630

[Term]
id: CHEBI:33621
name: dialuminium(1+)
def: "A diatomic aluminium that has formula Al2." []
synonym: "[Al2](+)" EXACT [ChEBI:]
synonym: "Al2(+)" EXACT [ChEBI:]
synonym: "dialuminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al2" RELATED FORMULA [ChEBI:]
synonym: "[Al]=[Al+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Al/q;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTMHZEODMLVFLK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:461 "Gmelin Registry Number"
is_a: CHEBI:33630

[Term]
id: CHEBI:33631
name: triatomic aluminium
synonym: "triatomic aluminum" EXACT [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" EXACT [ChEBI:]
synonym: "cyclo-trialuminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al3" EXACT [ChEBI:]
synonym: "Al3" RELATED FORMULA [ChEBI:]
synonym: "[Al]1[Al]=[Al]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Al" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSQKXUNYYCYYKT-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:952 "Gmelin Registry Number"
is_a: CHEBI:33631

[Term]
id: CHEBI:36070
name: cyclo-trialuminide(1-)
def: "A triatomic aluminium that has formula Al3." []
synonym: "Al3(-)" EXACT [IUPAC:]
synonym: "cyclo-trialuminide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al3" RELATED FORMULA [ChEBI:]
synonym: "[Al]1=[Al-]=[Al]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Al/q;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAFPKZVKJOBAIB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:485527 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Al/q;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQABLCVSFLKBHZ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:532353 "Gmelin Registry Number"
is_a: CHEBI:33631

[Term]
id: CHEBI:33632
name: tetraatomic aluminium
synonym: "tetraatomic aluminum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Al" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNMYONCUJKMNBX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1889 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Al/q;;;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNMSQLGJRVTRQT-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:1651453 "Gmelin Registry Number"
is_a: CHEBI:33632
is_a: CHEBI:33660

[Term]
id: CHEBI:46730
name: native element mineral
synonym: "native element minerals" EXACT [ChEBI:]
synonym: "native elements" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Cn" RELATED [IUPAC:]
synonym: "black lead" EXACT [ChemIDplus:]
synonym: "Plumbago" EXACT [ChemIDplus:]
synonym: "graphite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Graphit" EXACT [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" EXACT SMILES [ChEBI:]
xref: NIST Chemistry WebBook:7782-42-5 "CAS Registry Number"
xref: ChemIDplus:7782-42-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:12751-41-6 "CAS Registry Number"
xref: Gmelin:22250 "Gmelin Registry Number"
is_a: CHEBI:33415
relationship: has_part CHEBI:36973
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:]
xref: Gmelin:38718 "Gmelin Registry Number"
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:]
xref: Gmelin:46622 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
xref: NIST Chemistry WebBook:7782-40-3 "CAS Registry Number"
xref: ChemIDplus:7782-40-3 "CAS Registry Number"
xref: Gmelin:13847 "Gmelin Registry Number"
xref: Gmelin:15667 "Gmelin Registry Number"
is_a: CHEBI:33415
is_a: CHEBI:46730

[Term]
id: CHEBI:33415
name: elemental carbon
synonym: "carbon" RELATED [ChemIDplus:]
xref: NIST Chemistry WebBook:7440-44-0 "CAS Registry Number"
xref: ChemIDplus:7440-44-0 "CAS Registry Number"
xref: Gmelin:8868 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:82600-58-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Fulleren" EXACT [ChEBI:]
synonym: "fulereno" EXACT [ChEBI:]
synonym: "fullereno" EXACT [IUPAC:]
synonym: "fulerenos" EXACT [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" EXACT [ChEBI:]
synonym: "Buckminsterfulleren" EXACT [ChEBI:]
synonym: "fullerene C60" EXACT [ChemIDplus:]
synonym: "[5,6]fullerene-C60-Ih" EXACT [ChemIDplus:]
synonym: "soccerballene" EXACT [ChEBI:]
synonym: "[60]fullerene" EXACT [IUPAC:]
synonym: "buckminsterfullerene" EXACT [NIST Chemistry WebBook:]
synonym: "footballene" EXACT [ChemIDplus:]
synonym: "(C60-Ih)[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Buckyball" EXACT [ChEBI:]
synonym: "fullerene 60" EXACT [ChemIDplus:]
synonym: "[60-Ih]fullerene" EXACT [IUPAC:]
synonym: "C60" RELATED FORMULA [ChEBI:]
synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMWRBQBLMFGWIX-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:99685-96-8 "CAS Registry Number"
xref: Beilstein:5901022 "Beilstein Registry Number"
xref: Gmelin:100331 "Gmelin Registry Number"
xref: ChemIDplus:99685-96-8 "CAS Registry Number"
is_a: CHEBI:33416

[Term]
id: CHEBI:33195
name: C70 fullerene
def: "A fullerene that has formula C70." []
synonym: "rugbyballene" EXACT [ChEBI:]
synonym: "C70 fullerene" EXACT [ChemIDplus:]
synonym: "fullerene C70" EXACT [ChemIDplus:]
synonym: "(C70-D5h(6))[5,6]fullerene" EXACT IUPAC_NAME [IUPAC:]
synonym: "[70-D5h]fullerene" EXACT [IUPAC:]
synonym: "fullerene 70" EXACT [ChemIDplus:]
synonym: "C70" RELATED FORMULA [ChEBI:]
synonym: "c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%10c%11c2c2c%11c7c3c3c%11c7c(c%102)c2c6c1c1c5c9c5c6c4c8c3c6c7c2c15" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATLMFJTZZPOKLC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:115383-22-7 "CAS Registry Number"
xref: ChemIDplus:115383-22-7 "CAS Registry Number"
xref: Beilstein:6843004 "Beilstein Registry Number"
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: "acetylide dianion" EXACT [ChEBI:]
synonym: "ethynediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2(2-)" EXACT [IUPAC:]
synonym: "dicarbide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylide" RELATED [IUPAC:]
synonym: "acetylenediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C2](2-)" EXACT [ChEBI:]
synonym: "acetylide ion" EXACT [ChEBI:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2/c1-2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWWMOACCGFHMEV-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:141177 "Gmelin Registry Number"
is_a: CHEBI:33420

[Term]
id: CHEBI:30082
name: dicarbide(1.-)
def: "A diatomic carbon that has formula C2." []
synonym: "[C2](-)" EXACT [ChEBI:]
synonym: "ethynid-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2(-)" RELATED [IUPAC:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHWLRFQJZNQFGO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:50802-47-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C+]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBVWYGNGGJURHQ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12070-15-4 "CAS Registry Number"
xref: Gmelin:196 "Gmelin Registry Number"
is_a: CHEBI:33420

[Term]
id: CHEBI:30084
name: dicarbon(1+)
def: "A diatomic carbon that has formula C2." []
synonym: "[C2](+)" EXACT [ChEBI:]
synonym: "dicarbon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2(+)" EXACT [IUPAC:]
synonym: "C2" RELATED FORMULA [ChEBI:]
synonym: "[C]#[C+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADIRGMFQWJHVBM-UHFFFAOYAS" EXACT 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 layer" EXACT IUPAC_NAME [IUPAC:]
synonym: "graphene" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
is_a: CHEBI:33415

[Term]
id: CHEBI:50812
name: carbon nanostructure
synonym: "carbon nanostructures" EXACT [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" EXACT [ChEBI:]
synonym: "nanotubes de carbone" EXACT [ChEBI:]
synonym: "nanotubos de carbono" EXACT [ChEBI:]
synonym: "CNT" EXACT [ChEBI:]
synonym: "carbon nanotubes" EXACT [ChEBI:]
synonym: "Kohlenstoffnanoroehre" EXACT [ChEBI:]
synonym: "nanotube de carbone" EXACT [ChEBI:]
synonym: "Kohlenstoffnanoroehren" EXACT [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" EXACT [ChEBI:]
synonym: "single-wall CNT" EXACT [ChEBI:]
synonym: "SWNT" EXACT [ChEBI:]
synonym: "single-walled CNT" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "multi-walled carbon nanotubes" EXACT [ChEBI:]
synonym: "multi-walled CNT" EXACT [ChEBI:]
synonym: "MWNT" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50795
relationship: has_part CHEBI:50594

[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" EXACT [ChEBI:]
synonym: "CNRs" EXACT [ChEBI:]
synonym: "carbon nanorods" EXACT [ChEBI:]
is_a: CHEBI:50805
relationship: has_part CHEBI:50594

[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" EXACT [ChEBI:]
synonym: "carbon nanotube rope" EXACT [ChEBI:]
is_a: CHEBI:50812
relationship: has_part CHEBI:50594

[Term]
id: CHEBI:50797
name: double-walled carbon nanotube
def: "A carbon nanotube consisting of two concentric graphene cylinders." []
synonym: "double-walled carbon nanotubes" EXACT [ChEBI:]
synonym: "DWNT" EXACT [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 nanofibres" EXACT [ChEBI:]
synonym: "carbon nanofibers" EXACT [ChEBI:]
synonym: "carbon nanofiber" EXACT [ChEBI:]
is_a: CHEBI:50812

[Term]
id: CHEBI:33579
name: main group molecular entity
synonym: "main group molecular entities" EXACT [ChEBI:]
synonym: "main group compounds" EXACT [ChEBI:]
is_a: CHEBI:23367
relationship: has_part CHEBI:33318

[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" EXACT [ChEBI:]
relationship: has_part CHEBI:22314
is_a: CHEBI:33579
is_a: CHEBI:33674

[Term]
id: CHEBI:26712
name: sodium molecular entity
synonym: "sodium molecular entities" EXACT [ChEBI:]
synonym: "sodium compounds" EXACT [ChEBI:]
is_a: CHEBI:33296
relationship: has_part CHEBI:26708

[Term]
id: CHEBI:35838
name: sodium coordination entity
synonym: "sodium coordination compound" EXACT [ChEBI:]
synonym: "sodium coordination entities" EXACT [ChEBI:]
synonym: "sodium coordination compounds" EXACT [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" EXACT [MSDchem:]
synonym: "[Na(OH2)6](+)" EXACT [ChEBI:]
synonym: "hexaaquasodium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H12NaO6" RELATED FORMULA [MSDchem:]
synonym: "[H][O]([H])[Na+]([O]([H])[H])([O]([H])[H])([O]([H])[H])([O]([H])[H])[O]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na.6H2O/h;6*1H2/q+1;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWBHWYLJIZSBDX-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:486146 "Gmelin Registry Number"
xref: MSDchem:NA6 "MSDchem"
is_a: CHEBI:35838

[Term]
id: CHEBI:37246
name: elemental sodium
is_a: CHEBI:26712

[Term]
id: CHEBI:26217
name: potassium molecular entity
synonym: "potassium molecular entities" EXACT [ChEBI:]
synonym: "potassium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33296
relationship: has_part CHEBI:26216

[Term]
id: CHEBI:37247
name: elemental potassium
is_a: CHEBI:26217

[Term]
id: CHEBI:33298
name: lithium molecular entity
synonym: "lithium compounds" EXACT [ChEBI:]
synonym: "lithium molecular entities" EXACT [ChEBI:]
synonym: "lithium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33296
relationship: has_part CHEBI:30145

[Term]
id: CHEBI:35837
name: alkali metal coordination entity
synonym: "alkali metal coordination compound" EXACT [ChEBI:]
synonym: "alkali metal coordination compounds" EXACT [ChEBI:]
synonym: "alkali metal coordination entities" EXACT [ChEBI:]
is_a: CHEBI:33296
is_a: CHEBI:36562

[Term]
id: CHEBI:51511
name: lithium coordination entity
synonym: "lithium coordination compounds" EXACT [ChEBI:]
synonym: "lithium coordination entities" EXACT [ChEBI:]
is_a: CHEBI:35837

[Term]
id: CHEBI:51186
name: organolithium compound
def: "A compound containing at least one carbon-lithium bond." []
synonym: "organolithium compounds" EXACT [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: "ethyl lithium" EXACT [NIST Chemistry WebBook:]
synonym: "ethyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "LiEt" EXACT [IUPAC:]
synonym: "C2H5Li" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Li]CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5.Li/c1-2;/h1H2,2H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLHLJVCOVBYQQS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:738 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:811-49-4 "CAS Registry Number"
xref: ChemIDplus:811-49-4 "CAS Registry Number"
xref: Beilstein:3587196 "Beilstein Registry Number"
is_a: CHEBI:51462

[Term]
id: CHEBI:51469
name: butyllithium
def: "An alkyllithium compound that has formula C4H9Li." []
synonym: "LiBu" EXACT [IUPAC:]
synonym: "butyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "butyl lithium" EXACT [NIST Chemistry WebBook:]
synonym: "C4H9Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZRVEZGGRBJDDB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1846 "Gmelin Registry Number"
xref: Beilstein:1209227 "Beilstein Registry Number"
xref: ChemIDplus:109-72-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:109-72-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "CH3Li" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Li]C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3.Li/h1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVSDBMFJEQPWNO-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:917-54-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:917-54-4 "CAS Registry Number"
xref: Gmelin:288 "Gmelin Registry Number"
xref: Beilstein:3587162 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3.Li/c1-2;/h1H,2H2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGOLTJPQCISRTO-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3587231 "Beilstein Registry Number"
xref: Gmelin:723 "Gmelin Registry Number"
xref: ChemIDplus:917-57-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "prop-1-en-2-yllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5.Li/c1-3-2;/h1H2,2H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXNJNMSEJLGMFP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1098288 "Beilstein Registry Number"
xref: Gmelin:163996 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:51186

[Term]
id: CHEBI:51473
name: prop-1-ynyllithium
def: "An alkynyllithium compound that has formula C3H3Li." []
synonym: "1-propynyllithium" EXACT [ChemIDplus:]
synonym: "prop-1-yn-1-yllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3Li" RELATED FORMULA [ChEBI:]
synonym: "[Li]C#CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3.Li/c1-3-2;/h1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRQSAQPASDQAJV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4529-04-8 "CAS Registry Number"
xref: Gmelin:1509 "Gmelin Registry Number"
xref: Beilstein:3587240 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "lithium acetylenide" EXACT [ChEBI:]
synonym: "C2HLi" RELATED FORMULA [ChEBI:]
synonym: "[Li]C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H.Li/c1-2;/h1H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGUDKYVAXRDJLV-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:969178 "Beilstein Registry Number"
xref: Gmelin:141244 "Gmelin Registry Number"
xref: ChemIDplus:1111-64-4 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:51186

[Term]
id: CHEBI:51470
name: phenyllithium
def: "An aryllithium compound that has formula C6H5Li." []
synonym: "LiPh" EXACT [NIST Chemistry WebBook:]
synonym: "phenyllithium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5Li" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[Li]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5.Li/c1-2-4-6-5-3-1;/h1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHKJPPKXDNZFBJ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:591-51-5 "CAS Registry Number"
xref: ChemIDplus:591-51-5 "CAS Registry Number"
xref: Gmelin:2849 "Gmelin Registry Number"
xref: Beilstein:506502 "Beilstein Registry Number"
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-c3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H9.Li/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;/h1-9H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMYVJTAMFWGYHI-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:51677 "Gmelin Registry Number"
xref: Beilstein:3128850 "Beilstein Registry Number"
xref: ChemIDplus:881-04-9 "CAS Registry Number"
is_a: CHEBI:51465

[Term]
id: CHEBI:51466
name: vinyllithium compound
def: "Vinyllithium and its substutution derivatives." []
synonym: "vinyllithium compounds" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2F3.Li/c3-1-2(4)5;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPRWLTIIUDZUTF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4125051 "Beilstein Registry Number"
xref: Gmelin:130655 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2F.Li/c1-2-3;/h1H2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFYSTVUGDGJJJQ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4123679 "Beilstein Registry Number"
is_a: CHEBI:51466

[Term]
id: CHEBI:37126
name: rubidium molecular entity
synonym: "rubidium molecular entities" EXACT [ChEBI:]
synonym: "rubidium compounds" EXACT [ChEBI:]
synonym: "rubidium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33296
relationship: has_part CHEBI:33322

[Term]
id: CHEBI:37128
name: caesium molecular entity
synonym: "cesium compounds" EXACT [ChEBI:]
synonym: "caesium molecular entity" EXACT [ChEBI:]
synonym: "caesium compounds" EXACT [ChEBI:]
synonym: "caesium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33296
relationship: has_part CHEBI:30514

[Term]
id: CHEBI:37129
name: francium molecular entity
synonym: "francium molecular entity" EXACT [ChEBI:]
synonym: "francium compounds" EXACT [ChEBI:]
synonym: "francium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33296
relationship: has_part CHEBI:33323

[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" EXACT [ChEBI:]
synonym: "alkaline earth compounds" EXACT [ChEBI:]
synonym: "alkaline earth molecular entities" EXACT [ChEBI:]
relationship: has_part CHEBI:22313
is_a: CHEBI:33579
is_a: CHEBI:33674

[Term]
id: CHEBI:22985
name: calcium molecular entity
synonym: "calcium compounds" EXACT [ChEBI:]
synonym: "calcium molecular entity" EXACT [ChEBI:]
synonym: "calcium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33299
relationship: has_part CHEBI:22984

[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)" EXACT [ChEBI:]
synonym: "Can" EXACT [IUPAC:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
synonym: "[Ca]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ca.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAQLAUHZSGTTLN-UHFFFAOYAR" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-70-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-70-2 "CAS Registry Number"
xref: Gmelin:16277 "Gmelin Registry Number"
xref: Beilstein:4241647 "Beilstein Registry Number"
is_a: CHEBI:35155

[Term]
id: CHEBI:39124
name: calcium ion
synonym: "calcium ion" EXACT [ChEBI:]
synonym: "calcium ions" EXACT [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 calcium oxide that has formula CaO." []
synonym: "Calcium oxide" EXACT [KEGG COMPOUND:]
synonym: "calx" EXACT [NIST Chemistry WebBook:]
synonym: "quicklime" EXACT [NIST Chemistry WebBook:]
synonym: "caustic lime" EXACT [NIST Chemistry WebBook:]
synonym: "Kalziumoxid" EXACT [ChEBI:]
synonym: "Lime" EXACT [KEGG COMPOUND:]
synonym: "calcium monoxide" EXACT [NIST Chemistry WebBook:]
synonym: "calcium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "burnt lime" EXACT [ChemIDplus:]
synonym: "Branntkalk" EXACT [ChEBI:]
synonym: "gebrannter Kalk" EXACT [ChEBI:]
synonym: "Aetzkalk" EXACT [ChEBI:]
synonym: "CaO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=[Ca]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.O" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODINCKMPIJJUCX-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:485425 "Gmelin Registry Number"
xref: KEGG COMPOUND:C13140 "KEGG COMPOUND"
xref: KEGG COMPOUND:1305-78-8 "CAS Registry Number"
xref: ChemIDplus:1305-78-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:1305-78-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Kalziumperoxid" EXACT [ChEBI:]
synonym: "cyc-CaO2" EXACT [NIST Chemistry WebBook:]
synonym: "calcium dioxide" EXACT [ChemIDplus:]
synonym: "CaO2" RELATED FORMULA [ChEBI:]
synonym: "O1O[Ca]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.O2/c;1-2/q+2;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHJQIRIGXXHNLA-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1305-79-9 "CAS Registry Number"
xref: ChemIDplus:1305-79-9 "CAS Registry Number"
xref: Gmelin:674257 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "[Ca(O2)2]" EXACT [IUPAC:]
synonym: "O2CaO2" EXACT [NIST Chemistry WebBook:]
synonym: "CaO4" RELATED FORMULA [ChEBI:]
synonym: "O1O[Ca]11OO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.2O2/c;2*1-2/q+4;2*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMBIPFKZIWZYQX-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12133-35-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:12133-35-6 "CAS Registry Number"
is_a: CHEBI:48232

[Term]
id: CHEBI:25108
name: magnesium molecular entity
synonym: "magnesium molecular entities" EXACT [ChEBI:]
synonym: "magnesium molecular entity" EXACT [ChEBI:]
synonym: "magnesium compounds" EXACT [ChEBI:]
is_a: CHEBI:33299
relationship: has_part CHEBI:25107

[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:33976
name: magnesium coordination entity
synonym: "magnesium coordination entity" EXACT [ChEBI:]
synonym: "magnesium coordination compounds" EXACT [ChEBI:]
synonym: "magnesium coordination entities" EXACT [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+)" EXACT [MolBase:]
synonym: "MAGNESIUM ION, 6 WATERS COORDINATED" EXACT [MSDchem:]
synonym: "hexaaquamagnesium(2+)" EXACT IUPAC_NAME [IUPAC:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg.6H2O/h;6*1H2/q+2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONBQDOOAOSDMFK-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MSDchem:MO6 "MSDchem"
xref: MolBase:12 "MolBase"
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-)" EXACT [ChEBI:]
synonym: "Mg(atp)(2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N5O13P3.Mg/h11H2;/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYYJCOXYBYJLIK-MJNQOHLADL" EXACT InChIKey [ChEBI:]
xref: Beilstein:6765749 "Beilstein Registry Number"
is_a: CHEBI:33976

[Term]
id: CHEBI:38251
name: magnesium tetrapyrrole
synonym: "magnesium tetrapyrroles" EXACT [ChEBI:]
is_a: CHEBI:33909
is_a: CHEBI:33976

[Term]
id: CHEBI:28966
name: chlorophyll
alt_id: CHEBI:23161
alt_id: CHEBI:3635
alt_id: CHEBI:3630
alt_id: CHEBI:13973
synonym: "chlorophyll" EXACT [JCBN:]
synonym: "chlorophylls" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorophyll" EXACT [KEGG COMPOUND:]
synonym: "a chlorophyll" EXACT [UniProt:]
xref: COMe:MOL000012 "COMe"
xref: ChemIDplus:1406-65-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01793 "KEGG COMPOUND"
xref: KEGG COMPOUND:1406-65-1 "CAS Registry Number"
is_a: CHEBI:38251

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC54H70N4O6.Mg/q-2;m/b33-24+,41-26-,42-27-,43-26-,44-28-,45-28-,46-27-,51-49-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXWRYZIMSXOOPY-ZVENOTPDDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:519-63-1 "CAS Registry Number"
xref: Beilstein:9543799 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC35H30N4O5.Mg/h40H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGNIJJSSARBJSH-AXOGAJIQDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5801077 "Beilstein Registry Number"
xref: COMe:MOL000011 "COMe"
xref: Beilstein:6996880 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC35H28N4O5.Mg/h40H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDRBYWCRXZZVLY-NROKADSRDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5801049 "Beilstein Registry Number"
xref: COMe:MOL000010 "COMe"
xref: Beilstein:6996841 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Bacterio-chlorophylls" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05799 "KEGG COMPOUND"
is_a: CHEBI:28966

[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 [MSDchem:]
synonym: "Bacterio-chlorophyll a" EXACT [KEGG COMPOUND:]
synonym: "C55H74MgN4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@@H]1[C@@H](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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSJXIQQMORJERS-HOCIXSDQDT" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000001 "COMe"
xref: MSDchem:BCL "MSDchem"
xref: Beilstein:1208938 "Beilstein Registry Number"
xref: ChemIDplus:17499-98-8 "CAS Registry Number"
xref: Gmelin:1489014 "Gmelin Registry Number"
xref: Beilstein:6048929 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11242 "KEGG COMPOUND"
is_a: CHEBI:38201

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,39-13u;/t31-,32-,34?,35+,40+,51-;/m1./s1/fC55H72N4O6.Mg/q-2;m/b33-25+,39-13u,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOOQHEFLQLMYPZ-QONZGVOWDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1208904 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC55H72N4O6.Mg/q-2;m/b33-25+,39-13-,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOOQHEFLQLMYPZ-VWQUGEKWDD" EXACT InChIKey [ChEBI:]
xref: MSDchem:BCB "MSDchem"
xref: Beilstein:1208905 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11243 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "CHLOROPHYLL A" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
xref: COMe:MOL000003 "COMe"
xref: Gmelin:475109 "Gmelin Registry Number"
xref: Beilstein:4651978 "Beilstein Registry Number"
xref: Beilstein:1208847 "Beilstein Registry Number"
xref: ChemIDplus:479-61-8 "CAS Registry Number"
xref: MSDchem:CLA "MSDchem"
xref: KEGG COMPOUND:C05306 "KEGG COMPOUND"
xref: KEGG COMPOUND:479-61-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16900
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" EXACT [ChemIDplus:]
synonym: "chlorophyll b" EXACT [JCBN:]
synonym: "Chlorophyll b" EXACT [KEGG COMPOUND:]
synonym: "CHLOROPHYLL B" EXACT [MSDchem:]
synonym: "C55H70MgN4O6" RELATED FORMULA [KEGG COMPOUND:]
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)OC\\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)C4=c5c(C(=O)[C@@H]4C(=O)OC)c(C)c(=C2)n5[Mg]n13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC55H70N4O6.Mg/q-2;m/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSMUHPMZFPKNMZ-FKPREFLXDE" EXACT InChIKey [ChEBI:]
xref: Gmelin:632951 "Gmelin Registry Number"
xref: Beilstein:4651995 "Beilstein Registry Number"
xref: Beilstein:1208909 "Beilstein Registry Number"
xref: COMe:MOL000004 "COMe"
xref: ChemIDplus:519-62-0 "CAS Registry Number"
xref: KEGG COMPOUND:519-62-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05307 "KEGG COMPOUND"
xref: MSDchem:CHL "MSDchem"
relationship: has_functional_parent CHEBI:38209
is_a: CHEBI:28966

[Term]
id: CHEBI:38206
name: chlorophyllide
alt_id: CHEBI:3634
alt_id: CHEBI:13975
alt_id: CHEBI:23160
def: "Chlorophylls lacking the terpenoid side chain such as phytyl or farnesyl." []
synonym: "chlorophyllides" EXACT [ChEBI:]
synonym: "Chlorophyllid" EXACT [ChEBI:]
synonym: "a chlorophyllide" EXACT [UniProt:]
is_a: CHEBI:28966

[Term]
id: CHEBI:38209
name: chlorophyllide b
def: "A chlorophyllide that has formula C35H32MgN4O6." []
synonym: "Chlorophyllid b" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H32N4O6.Mg/h41H;/q-2;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPDWBRHRBKXUNS-GIJTZDAJDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14428-12-7 "CAS Registry Number"
xref: Beilstein:8967487 "Beilstein Registry Number"
xref: Beilstein:10054580 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H32N4O5.Mg/h40H;/q-2;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQLDSMIBDORHSF-VVIKDXOPDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:9984505 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11832 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H34N4O6.Mg/h41H;/q-2;m/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCWXXDQFRHDXNM-UTNYGHHNDE" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16900
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H34N4O5.Mg/h40H;/q-2;m/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANWUQYTXRXCEMZ-SYKHQJSKDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5801116 "Beilstein Registry Number"
xref: ChemIDplus:14897-06-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02139 "KEGG COMPOUND"
xref: KEGG COMPOUND:14897-06-4 "CAS Registry Number"

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:14186
alt_id: CHEBI:19362
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" EXACT [ChemIDplus:]
synonym: "Divinyl protochlorophyllide" EXACT [ChemIDplus:]
synonym: "2,4-Divinylprotochlorophyllide" EXACT [KEGG COMPOUND:]
synonym: "Divinylprotochlorophyllide" EXACT [KEGG COMPOUND:]
synonym: "Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester" EXACT [KEGG COMPOUND:]
synonym: "divinylprotochlorophyllide" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H30N4O5.Mg/h40H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXBIPIDDNARELO-WJGLVPIBDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7511448 "Beilstein Registry Number"
xref: KEGG COMPOUND:18433-30-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11831 "KEGG COMPOUND"
xref: ChemIDplus:18433-30-2 "CAS Registry Number"
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: "A protochlorophyllide that has formula C35H32MgN4O5." []
synonym: "protochlorophyllide a" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC35H32N4O5.Mg/h40H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBPCOMNNISRCTC-JHZMZQKJDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7511448 "Beilstein Registry Number"
xref: KEGG COMPOUND:20369-67-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02880 "KEGG COMPOUND"
xref: ChemIDplus:20369-67-9 "CAS Registry Number"
is_a: CHEBI:26354

[Term]
id: CHEBI:25111
name: magnesium porphyrin
synonym: "magnesium porphyrins" EXACT [ChEBI:]
is_a: CHEBI:25216
is_a: CHEBI:38251

[Term]
id: CHEBI:15431
name: magnesium protoporphyrin
alt_id: CHEBI:14553
alt_id: CHEBI:14552
alt_id: CHEBI:25109
alt_id: CHEBI:13378
alt_id: CHEBI:6638
def: "A metalloprotoporphyrin that has formula C34H32MgN4O4." []
synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)magnesium(II)" EXACT [JCBN:]
synonym: "PROTOPORPHYRIN IX CONTAINING MG" EXACT [MSDchem:]
synonym: "Mg(ppIX)" EXACT [ChEBI:]
synonym: "[Mg(ppIX)]" EXACT [IUPAC:]
synonym: "(protoporphyrinato)magnesium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "magnesium protoporphyrin IX" EXACT [UniProt:]
synonym: "Mg-protoporphyrin IX" EXACT [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin IX" EXACT [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin" EXACT [KEGG COMPOUND:]
synonym: "C34H32MgN4O4" 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[Mg]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C34H34N4O4.Mg/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-;/fC34H32N4O4.Mg/h39,41H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=REJJDEGSUOCEEW-MDVLVJETDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:6365239 "Beilstein Registry Number"
xref: MSDchem:HEG "MSDchem"
xref: ChemIDplus:14947-11-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03516 "KEGG COMPOUND"
is_a: CHEBI:36158
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)" EXACT [JCBN:]
synonym: "Magnesium-protoporphyrin IX 13-monomethyl ester" EXACT [KEGG COMPOUND:]
synonym: "Mg-Protoporphyrin IX 13-monomethyl ester" EXACT [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin monomethyl ester" EXACT [KEGG COMPOUND:]
synonym: "Magnesium protoporphyrin IX 13-methyl ester" EXACT [KEGG COMPOUND:]
synonym: "magnesium protoporphyrin IX 13-monomethyl ester" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC35H34N4O4.Mg/h40H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHTBRMHXRULRGV-LOVZKAGWDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04536 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15431
is_a: CHEBI:25111

[Term]
id: CHEBI:15433
name: magnesium 13(1)-oxoprotoporphyrin 13-monomethyl ester
alt_id: CHEBI:29464
alt_id: CHEBI:10872
alt_id: CHEBI:11323
def: "A magnesium porphyrin that has formula C35H32MgN4O5." []
synonym: "[7,12-diethenyl-18-(3-ethoxy-1,3-dioxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" EXACT [JCBN:]
synonym: "13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester" EXACT [KEGG COMPOUND:]
synonym: "13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester" EXACT [KEGG COMPOUND:]
synonym: "13(1)-oxo-magnesium-protoporphyrin IX 13-monomethyl ester" EXACT [UniProt:]
synonym: "C35H32MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CC(=O)c1c(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/fC35H32N4O5.Mg/h41H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOQIILLGNAOXJE-PORFGADTDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:5715265 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11830 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15432
is_a: CHEBI:25111

[Term]
id: CHEBI:15434
name: magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester
alt_id: CHEBI:29463
alt_id: CHEBI:11322
alt_id: CHEBI:10835
def: "A magnesium porphyrin that has formula C35H34MgN4O5." []
synonym: "[7,12-diethenyl-18-(3-ethoxy-1-hydroxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoato]magnesium(II)" EXACT [JCBN:]
synonym: "13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" EXACT [KEGG COMPOUND:]
synonym: "13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester" EXACT [KEGG COMPOUND:]
synonym: "13(1)-hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester" EXACT [UniProt:]
synonym: "C35H34MgN4O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)CC(O)c1c(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C35H35N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,40H,1-2,10-11,16H2,3-7H3,(H2-,36,37,38,39,41,42);/q-1;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;/fC35H34N4O5.Mg/h41H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVCDIAGKFJFPBB-GVAGSIEHDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:5715484 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11829 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15432
is_a: CHEBI:25111

[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)" EXACT [NIST Chemistry WebBook:]
synonym: "MgOEP" EXACT [ChemIDplus:]
synonym: "2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphine magnesium" EXACT [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=CC3=[N]4C(=Cc5c(CC)c(CC)c6C=C7C(CC)=C(CC)C8=[N]7[Mg]4(N2C1=C8)n56)C(CC)=C3CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVLQTHMQVIWHGP-XTPDIVBZBD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:20910-35-4 "CAS Registry Number"
xref: Gmelin:90834 "Gmelin Registry Number"
xref: ChemIDplus:20910-35-4 "CAS Registry Number"
xref: Beilstein:1235208 "Beilstein Registry Number"
is_a: CHEBI:25111
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51228
name: magnesium tetraphenylporphyrin
def: "A magnesium porphyrin that has formula C44H28MgN4." []
synonym: "magnesium meso-tetraphenylporphine" EXACT [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)C2=C3C=CC4=C(c5ccccc5)C6=[N]7C(C=C6)=C(c8ccccc8)c9ccc%10C(c%11ccccc%11)=C%12C=CC2=[N]%12[Mg]7(N34)n9%10" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEHJAWQTIIXDON-DAJBKUBHBK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14640-21-2 "CAS Registry Number"
xref: ChemIDplus:14640-21-2 "CAS Registry Number"
xref: Gmelin:468198 "Gmelin Registry Number"
is_a: CHEBI:25111
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51229
name: magnesium phthalocyanine
def: "A metallophthalocyanine that has formula C32H16MgN8." []
synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-N(29),N(30),N(31),N(32))magnesium" EXACT [ChemIDplus:]
synonym: "(phthalocyaninato(2-))magnesium" EXACT [NIST Chemistry WebBook:]
synonym: "(SP-4-1)-(29H,31H-phthalocyaninato(2-)-kappaN(29),kappaN(30),kappaN(31),kappaN(32))magnesium" EXACT [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)C3=NC4=[N]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N]8[Mg]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIQREIWCURIAMA-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1661-03-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:1661-03-6 "CAS Registry Number"
xref: Gmelin:14787 "Gmelin Registry Number"
xref: Beilstein:635045 "Beilstein Registry Number"
is_a: CHEBI:38251
relationship: has_role CHEBI:51217
is_a: CHEBI:51585

[Term]
id: CHEBI:51234
name: magnesium halide
synonym: "magnesium halides" EXACT [ChEBI:]
is_a: CHEBI:33976

[Term]
id: CHEBI:31794
name: magnesium oxide
synonym: "Magnesium oxide" EXACT [KEGG COMPOUND:]
synonym: "magnesium monoxide" EXACT [NIST Chemistry WebBook:]
synonym: "magnesia" EXACT [NIST Chemistry WebBook:]
synonym: "magnesia usta" EXACT [NIST Chemistry WebBook:]
synonym: "MgO" EXACT [IUPAC:]
synonym: "MgO" RELATED FORMULA [KEGG COMPOUND:]
xref: NIST Chemistry WebBook:1309-48-4 "CAS Registry Number"
xref: KEGG COMPOUND:C12567 "KEGG COMPOUND"
xref: ChemIDplus:1309-48-4 "CAS Registry Number"
xref: KEGG COMPOUND:1309-48-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "beryllium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33299
relationship: has_part CHEBI:30501

[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)" EXACT [ChEBI:]
synonym: "beryllium" RELATED [ChemIDplus:]
synonym: "beryllium metallic" EXACT [ChemIDplus:]
synonym: "Ben" EXACT [IUPAC:]
synonym: "beryllium metal" EXACT [ChemIDplus:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Be" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYAC" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-41-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(9)4Be" EXACT [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[9Be]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATBAMAFKBVZNFJ-IGMARMGPEA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33783

[Term]
id: CHEBI:33782
name: beryllium coordination entity
synonym: "beryllium coordination compounds" EXACT [ChEBI:]
synonym: "beryllium coordination entities" EXACT [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-)" EXACT [IUPAC:]
synonym: "[Be(OH)4](2-)" EXACT [MolBase:]
synonym: "tetrahydroxidoberyllate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "BeH4O4" RELATED FORMULA [ChEBI:]
synonym: "O[Be--](O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.4H2O/h;4*1H2/q+2;;;;/p-4/fBe.4HO/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKGHYAOTUDQKTH-YBXCIPRVCX" EXACT InChIKey [ChEBI:]
xref: MolBase:806 "MolBase"
xref: Gmelin:323726 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Be.4H2O/h;4*1H2/q+2;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKGHYAOTUDQKTH-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MolBase:9 "MolBase"
xref: Gmelin:25942 "Gmelin Registry Number"
is_a: CHEBI:33782

[Term]
id: CHEBI:35217
name: alkaline earth coordination entity
synonym: "alkaline earth coordination compounds" EXACT [ChEBI:]
synonym: "alkaline earth coordination entity" EXACT [ChEBI:]
synonym: "alkaline earth coordination entities" EXACT [ChEBI:]
is_a: CHEBI:33299
is_a: CHEBI:36562

[Term]
id: CHEBI:50132
name: calcium coordination entity
synonym: "calcium coordination entity" EXACT [ChEBI:]
synonym: "calcium coordination entities" EXACT [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+)" EXACT [MolBase:]
synonym: "hexaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaaquacalcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CALCIUM ION, 6 WATERS COORDINATED" EXACT [MSDchem:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.6H2O/h;6*1H2/q+2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXTAVUFVWOVBHJ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MolBase:11 "MolBase"
xref: MSDchem:OC6 "MSDchem"
is_a: CHEBI:50132

[Term]
id: CHEBI:30035
name: heptaaquacalcium(2+)
def: "A calcium coordination entity that has formula CaH14O7." []
synonym: "[Ca(OH2)7](2+)" EXACT [ChEBI:]
synonym: "heptaaquacalcium(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptaaquacalcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CALCIUM ION, 7 WATERS COORDINATED" EXACT [MSDchem:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ca.7H2O/h;7*1H2/q+2;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKNIPDOCBAOMNN-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:OC7 "MSDchem"
is_a: CHEBI:50132

[Term]
id: CHEBI:37131
name: strontium molecular entity
synonym: "strontium molecular entity" EXACT [ChEBI:]
synonym: "strontium compounds" EXACT [ChEBI:]
synonym: "strontium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33299
relationship: has_part CHEBI:33324

[Term]
id: CHEBI:39131
name: elemental strontium
is_a: CHEBI:37131

[Term]
id: CHEBI:39130
name: strontium ion
synonym: "strontium ions" EXACT [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" EXACT [ChEBI:]
synonym: "barium molecular entities" EXACT [ChEBI:]
synonym: "barium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33299
relationship: has_part CHEBI:32594

[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]" EXACT [MolBase:]
synonym: "barium sulphide" EXACT [ChEBI:]
synonym: "BaS" EXACT [IUPAC:]
synonym: "Bariumsulfid" EXACT [ChEBI:]
synonym: "BaS" RELATED FORMULA [ChEBI:]
synonym: "[S--].[Ba++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ba.S/q+2;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJDPJFRMHVXWPT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21109-95-5 "CAS Registry Number"
xref: MolBase:596 "MolBase"
xref: Gmelin:13627 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:21109-95-5 "CAS Registry Number"
is_a: CHEBI:37133
is_a: CHEBI:46718

[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" EXACT [IUPAC:]
synonym: "Ba(0)" EXACT [ChEBI:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
synonym: "[Ba]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ba.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBOSUMMMUSVEO-UHFFFAOYAP" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-39-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-39-3 "CAS Registry Number"
is_a: CHEBI:37134

[Term]
id: CHEBI:39126
name: barium ion
synonym: "barium ion" EXACT [ChEBI:]
synonym: "barium ions" EXACT [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" EXACT [ChEBI:]
synonym: "radium compounds" EXACT [ChEBI:]
is_a: CHEBI:33299
relationship: has_part CHEBI:33325

[Term]
id: CHEBI:33583
name: noble gas molecular entity
synonym: "noble gas molecular entity" EXACT [ChEBI:]
synonym: "noble gas molecular entities" EXACT [ChEBI:]
synonym: "noble gas compounds" EXACT [ChEBI:]
is_a: CHEBI:33579
relationship: has_part CHEBI:33309

[Term]
id: CHEBI:33679
name: helium molecular entity
synonym: "helium molecular entity" EXACT [ChEBI:]
synonym: "helium compounds" EXACT [ChEBI:]
synonym: "helium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33674
relationship: has_part CHEBI:30217
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" EXACT [NIST Chemistry WebBook:]
synonym: "He2" EXACT [IUPAC:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He][He]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHVQTHCLRQIINU-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12184-98-4 "CAS Registry Number"
xref: Gmelin:48 "Gmelin Registry Number"
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](+)" EXACT [ChEBI:]
synonym: "dihelium cation" EXACT [ChEBI:]
synonym: "He2(+)" EXACT [IUPAC:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He][He+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAJTYDXIUNGESO-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:49 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "dihelium dication" EXACT [ChEBI:]
synonym: "[He2](2+)" EXACT [ChEBI:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He+][He+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He2/c1-2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=POSAACOWGKHSJD-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:50 "Gmelin Registry Number"
is_a: CHEBI:33687

[Term]
id: CHEBI:33686
name: dihelide(1-)
def: "A diatomic helium that has formula He2." []
synonym: "[He2](-)" EXACT [ChEBI:]
synonym: "dihelide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "He2(-)" EXACT [ChEBI:]
synonym: "He2" RELATED FORMULA [ChEBI:]
synonym: "[He][He-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He2/c1-2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUONMHFMKUTRCM-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:141165 "Gmelin Registry Number"
is_a: CHEBI:33687

[Term]
id: CHEBI:36907
name: neon molecular entity
synonym: "neon molecular entities" EXACT [ChEBI:]
synonym: "neon compounds" EXACT [ChEBI:]
synonym: "neon molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33583
relationship: has_part CHEBI:33310

[Term]
id: CHEBI:49995
name: elemental neon
is_a: CHEBI:36907

[Term]
id: CHEBI:36908
name: argon molecular entity
synonym: "argon molecular entities" EXACT [ChEBI:]
synonym: "argon  compounds" EXACT [ChEBI:]
synonym: "argon molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33583
relationship: has_part CHEBI:49475

[Term]
id: CHEBI:49991
name: elemental argon
is_a: CHEBI:36908

[Term]
id: CHEBI:36909
name: krypton molecular entity
synonym: "krypton compounds" EXACT [ChEBI:]
synonym: "krypton molecular entity" EXACT [ChEBI:]
synonym: "krypton molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33583
relationship: has_part CHEBI:49696

[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" EXACT [ChEBI:]
synonym: "xenon molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33583
relationship: has_part CHEBI:49957

[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+)" EXACT [IUPAC:]
synonym: "AuXe4" RELATED FORMULA [ChEBI:]
synonym: "[Xe][Au++]([Xe])([Xe])[Xe]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4Xe/q+2;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIAFJDZYGVZLAJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1818633 "Gmelin Registry Number"
xref: Gmelin:1524944 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.20FH.2F.4Sb.4Xe/h;20*1H;;;;;;;;;;/q+2;;;;;;;;;;;;;;;;;;;;;2*+1;4*+4;;;;/p-20/fAu.22F.4Sb.4Xe/h;20*1h;;;;;;;;;;/qm;20*-1;6m;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVYVZYPXPBDALA-NKNYFQMHCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:1820159 "Gmelin Registry Number"
xref: Gmelin:1820063 "Gmelin Registry Number"
is_a: CHEBI:36910
relationship: has_part CHEBI:50000
relationship: has_part CHEBI:50002

[Term]
id: CHEBI:36911
name: radon molecular entity
synonym: "radon molecular entity" EXACT [ChEBI:]
synonym: "radon compounds" EXACT [ChEBI:]
synonym: "radon molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33583
relationship: has_part CHEBI:33314

[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" EXACT [ChEBI:]
synonym: "p-block molecular entitiy" EXACT [ChEBI:]
synonym: "p-block compounds" EXACT [ChEBI:]
is_a: CHEBI:33579
relationship: has_part CHEBI:33560

[Term]
id: CHEBI:33581
name: boron group molecular entity
synonym: "boron group molecular entities" EXACT [ChEBI:]
relationship: has_part CHEBI:33317
is_a: CHEBI:33675

[Term]
id: CHEBI:22916
name: boron molecular entity
synonym: "boron compounds" EXACT [ChEBI:]
synonym: "boron molecular entities" EXACT [ChEBI:]
synonym: "boron molecular entity" EXACT [ChEBI:]
relationship: has_part CHEBI:27560
is_a: CHEBI:33581

[Term]
id: CHEBI:33145
name: boron oxoacid
synonym: "oxoacids of boron" EXACT [ChEBI:]
synonym: "boron oxoacid" EXACT [ChEBI:]
synonym: "boron oxoacids" EXACT [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:22916

[Term]
id: CHEBI:33118
name: boric acid
alt_id: CHEBI:31299
alt_id: CHEBI:41248
alt_id: CHEBI:163997
alt_id: CHEBI:22911
def: "A boron oxoacid that has formula BH3O3." []
synonym: "Boric acid" EXACT [KEGG COMPOUND:]
synonym: "BORIC ACID" EXACT [MSDchem:]
synonym: "boron trihydroxide" EXACT [NIST Chemistry WebBook:]
synonym: "trihydroxidoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "boric acid" EXACT [IUPAC:]
synonym: "B(OH)3" EXACT [NIST Chemistry WebBook:]
synonym: "[B(OH)3]" EXACT [MolBase:]
synonym: "orthoboric acid" EXACT [NIST Chemistry WebBook:]
synonym: "H3BO3" EXACT [IUPAC:]
synonym: "BH3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OB(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH3O3/c2-1(3)4/h2-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGBXLFKZBHKPEV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MolBase:1644 "MolBase"
xref: KEGG COMPOUND:C12486 "KEGG COMPOUND"
xref: KEGG COMPOUND:10043-35-3 "CAS Registry Number"
xref: MSDchem:BO3 "MSDchem"
xref: ChemIDplus:11113-50-1 "CAS Registry Number"
xref: ChemIDplus:10043-35-3 "CAS Registry Number"
xref: Gmelin:1585 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10043-35-3 "CAS Registry Number"
is_a: CHEBI:33145
relationship: is_conjugate_acid_of CHEBI:29254

[Term]
id: CHEBI:22910
name: borates
def: "Salts and esters of boric acid." []
synonym: "Borat" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:33118

[Term]
id: CHEBI:38908
name: borate salt
synonym: "borate salt" EXACT [ChEBI:]
synonym: "Boratsalze" EXACT [ChEBI:]
is_a: CHEBI:22910

[Term]
id: CHEBI:38909
name: trisodium borate
def: "A borate salt that has formula BNa3O3." []
synonym: "Natriumborat" EXACT [ChEBI:]
synonym: "sodium borate" EXACT [ChEBI:]
synonym: "trisodium borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Na3BO3" EXACT [IUPAC:]
synonym: "BNa3O3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].[O-]B([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BO3.3Na/c2-1(3)4;;;/q-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSVBQGMMJUBVOD-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:117865 "Gmelin Registry Number"
is_a: CHEBI:38908

[Term]
id: CHEBI:38910
name: trilithium borate
def: "A borate salt that has formula BLi3O3." []
synonym: "lithium borate" EXACT [ChemIDplus:]
synonym: "trilithium borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li3BO3" EXACT [IUPAC:]
synonym: "BLi3O3" RELATED FORMULA [ChEBI:]
synonym: "[Li+].[Li+].[Li+].[O-]B([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BO3.3Li/c2-1(3)4;;;/q-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIUWBIIVUYSTCN-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1303-94-2 "CAS Registry Number"
xref: Gmelin:98036 "Gmelin Registry Number"
is_a: CHEBI:38908

[Term]
id: CHEBI:38911
name: tripotassium borate
def: "A borate salt that has formula BK3O3." []
synonym: "potassium borate" EXACT [ChemIDplus:]
synonym: "boric acid, potassium salt" EXACT [ChemIDplus:]
synonym: "tripotassium borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "K3BO3" EXACT [IUPAC:]
synonym: "BK3O3" RELATED FORMULA [ChEBI:]
synonym: "[K+].[K+].[K+].[O-]B([O-])[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BO3.3K/c2-1(3)4;;;/q-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUUHFRRPHJEEKV-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:118954 "Gmelin Registry Number"
xref: ChemIDplus:12712-38-8 "CAS Registry Number"
is_a: CHEBI:38908

[Term]
id: CHEBI:38915
name: borate ester
def: "Esters of boric acid." []
synonym: "borate ester" EXACT [ChEBI:]
is_a: CHEBI:22910

[Term]
id: CHEBI:38913
name: trimethyl borate
def: "A borate ester that has formula C3H9BO3." []
synonym: "B(OCH3)3" EXACT [NIST Chemistry WebBook:]
synonym: "Borsaeuretrimethylester" EXACT [ChEBI:]
synonym: "B(OMe)3" EXACT [IUPAC:]
synonym: "trimethoxyboron" EXACT [ChemIDplus:]
synonym: "trimethyl borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethoxyborane" EXACT [NIST Chemistry WebBook:]
synonym: "(MeO)3B" EXACT [NIST Chemistry WebBook:]
synonym: "Trimethylborat" EXACT [ChEBI:]
synonym: "boric acid, trimethyl ester" EXACT [ChemIDplus:]
synonym: "C3H9BO3" RELATED FORMULA [ChEBI:]
synonym: "COB(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9BO3/c1-5-4(6-2)7-3/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRECIMRULFAWHA-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:2551 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:121-43-7 "CAS Registry Number"
xref: ChemIDplus:121-43-7 "CAS Registry Number"
xref: Beilstein:1697939 "Beilstein Registry Number"
is_a: CHEBI:38915

[Term]
id: CHEBI:38916
name: triethyl borate
def: "A borate ester that has formula C6H15BO3." []
synonym: "boric acid, triethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "B(OC2H5)3" EXACT [NIST Chemistry WebBook:]
synonym: "Triethylborat" EXACT [ChEBI:]
synonym: "triethyl borate" EXACT IUPAC_NAME [IUPAC:]
synonym: "triethoxyborane" EXACT [NIST Chemistry WebBook:]
synonym: "triethoxyboron" EXACT [ChemIDplus:]
synonym: "Borsaeuretriethylester" EXACT [ChEBI:]
synonym: "B(OEt)3" EXACT [IUPAC:]
synonym: "boron triethoxide" EXACT [ChemIDplus:]
synonym: "C6H15BO3" RELATED FORMULA [ChEBI:]
synonym: "CCOB(OCC)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJSTXXYNEIHPMD-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:150-46-9 "CAS Registry Number"
xref: ChemIDplus:1699052 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:150-46-9 "CAS Registry Number"
xref: Gmelin:50185 "Gmelin Registry Number"
is_a: CHEBI:38915

[Term]
id: CHEBI:30174
name: perboric acid
def: "A boron oxoacid 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]" EXACT [ChEBI:]
synonym: "dihydrogen(tetrahydroxidodi-mu-peroxido-diborate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2B2(O2)2(OH)4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4O8/c3-1(4)7-9-2(5,6)10-8-1/h3-6H/q-2/p+2/fB2H4O8.2H/qm;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNIJRIIGBGFYHF-XMEXTUNPCM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33145

[Term]
id: CHEBI:30172
name: metaboric acid
def: "A boron oxoacid that has formula B3H5O7." []
synonym: "boron oxide hydroxide" EXACT [NIST Chemistry WebBook:]
synonym: "(HBO2)n" EXACT [IUPAC:]
synonym: "-(-B(OH)O-)-n" EXACT [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=1/B3H5O7/c4-1(5)9-3(8)10-2(6)7/h4-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJVLTQOLISOGIB-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:121829 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13460-50-9 "CAS Registry Number"
is_a: CHEBI:33145

[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)[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33145

[Term]
id: CHEBI:38267
name: boronic acid
def: "A boronic acid that has formula BH3O2." []
synonym: "dihydroxyborane" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH(OH)2" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH3O2/c2-1-3/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZADPBFCGQRWHPN-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13780-71-7 "CAS Registry Number"
xref: Gmelin:141308 "Gmelin Registry Number"
is_a: CHEBI:38269

[Term]
id: CHEBI:44923
name: phenylboronic acid
alt_id: CHEBI:126143
alt_id: CHEBI:38271
alt_id: CHEBI:44922
def: "A boronic acid that has formula C6H7BO2." []
synonym: "dihydroxy(phenyl)borane" EXACT [ChemIDplus:]
synonym: "phenylboranediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenyldihydroxyborane" EXACT [ChemIDplus:]
synonym: "phenylboronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzeneboronic acid" EXACT [ChemIDplus:]
synonym: "PHENYL BORONIC ACID" EXACT [MSDchem:]
synonym: "phenylboronic acid" EXACT [MSDchem:]
synonym: "C6H7BO2" RELATED FORMULA [ChEBI:]
synonym: "OB(O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXITXNWTGFUOAU-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849762 "Patent"
xref: Gmelin:3328 "Gmelin Registry Number"
xref: ChemIDplus:98-80-6 "CAS Registry Number"
xref: Beilstein:970972 "Beilstein Registry Number"
xref: MSDchem:PBC "MSDchem"
is_a: CHEBI:38269
relationship: has_functional_parent CHEBI:38267

[Term]
id: CHEBI:48661
name: 4-fluorophenylboronic acid
alt_id: CHEBI:334856
def: "An organofluorine compound that has formula C6H6BFO2." []
synonym: "(4-fluorophenyl)boranediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-fluorobenzeneboronic acid" EXACT [ChEBI:]
synonym: "(4-fluorophenyl)dihydroxyborane" EXACT [ChEBI:]
synonym: "(4-fluorophenyl)boronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-fluorophenylboronic acid" EXACT [ChEBI:]
synonym: "C6H6BFO2" RELATED FORMULA [ChEBI:]
synonym: "OB(O)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6BFO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBUNNMJLXWQQBY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849762 "Patent"
xref: Beilstein:2829653 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:44923
is_a: CHEBI:37143

[Term]
id: CHEBI:38272
name: borono group
synonym: "(HO)2B-" EXACT [IUPAC:]
synonym: "borono" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroxyboryl" EXACT [IUPAC:]
synonym: "dihydroxyboranyl" EXACT [IUPAC:]
synonym: "-B(OH)2" EXACT [IUPAC:]
synonym: "BH2O2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:38267
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
relationship: has_functional_parent CHEBI:38267

[Term]
id: CHEBI:50979
name: boronate ester
def: "Esters of boronic acids." []
synonym: "boronic ester" EXACT [ChEBI:]
synonym: "boronate esters" EXACT [ChEBI:]
synonym: "boronic esters" EXACT [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" EXACT [ChEBI:]
synonym: "vinyl boronate" EXACT [ChEBI:]
synonym: "vinyl boronic esters" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9BO2/c1-4-5(6-2)7-3/h4H,1H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHTUGAFHHNZMNV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8308193 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7BO2/c1-4-5(6-2)7-3/h1H,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFPCEHYQOZTBND-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13722-62-8 "CAS Registry Number"
xref: Beilstein:2409586 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C16H17BO3" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(OCC2COB(O2)c3ccccc3)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRQFRSZBGNKCHL-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2170-22-1 "CAS Registry Number"
xref: Beilstein:3036273 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "4-[(3-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzeneboronic acid, cyclic ((m-chlorophenoxy)methyl)ethylene ester" EXACT [ChemIDplus:]
synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Clc1cccc(OCC2COB(O2)c3ccccc3)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCBYDAHNTZBILE-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3036840 "Beilstein Registry Number"
xref: ChemIDplus:2170-23-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "4-[(4-chlorophenoxy)methyl]-2-phenyl-1,3,2-dioxaborolane" EXACT [ChemIDplus:]
synonym: "Benzeneboronic acid, cyclic ((p-chlorophenoxy)methyl)ethylene ester" EXACT [ChemIDplus:]
synonym: "C15H14BClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Clc1ccc(OCC2COB(O2)c3ccccc3)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSLLVTCJWSNEBR-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2170-24-3 "CAS Registry Number"
xref: Beilstein:551982 "Beilstein Registry Number"
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" EXACT [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)c3ccccc3)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMZQKNBWZBVWKC-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2170-21-0 "CAS Registry Number"
xref: Beilstein:3036272 "Beilstein Registry Number"
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([*])[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33145

[Term]
id: CHEBI:38268
name: borinic acid
def: "A borinic acid that has formula BH3O." []
synonym: "boranol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydridohydroxidoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "borinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "BH2(OH)" EXACT [IUPAC:]
synonym: "BH3O" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BH3O/c1-2/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYANAUSDHIFLFQ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:141192 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7BO/c1-3(2)4/h4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWEKVSRZLQDNFL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1730814 "Beilstein Registry Number"
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)" EXACT [IUPAC:]
synonym: "B2H4O3" RELATED FORMULA [ChEBI:]
synonym: "[H]OB([H])OB([H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H4O3/c3-1-5-2-4/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBXDEEVJTYBRJJ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33145

[Term]
id: CHEBI:38278
name: organoboron compound
def: "A compound containing at least one carbon-boron bond." []
synonym: "organoboron compounds" EXACT [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" EXACT [IUPAC:]
synonym: "carborane" EXACT [ChEBI:]
synonym: "Carbaboran" EXACT [ChEBI:]
synonym: "carboranes" EXACT [ChEBI:]
synonym: "Carboran" RELATED [ChEBI:]
is_a: CHEBI:38278

[Term]
id: CHEBI:38282
name: dicarba-closo-dodecaborane(12)
synonym: "carborane" RELATED [ChemIDplus:]
synonym: "dicarbadodecaborane" EXACT [ChemIDplus:]
synonym: "B10C2H12" EXACT [IUPAC:]
synonym: "Carboran" RELATED [ChemIDplus:]
synonym: "dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicarbadodecaborane(12)" EXACT [ChemIDplus:]
synonym: "C2H12B10" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:12402-95-8 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "o-dicarbadodecaborane(12)" EXACT [ChemIDplus:]
synonym: "1,2-dicarbadodecaborane(12)" EXACT [NIST Chemistry WebBook:]
synonym: "o-carborane(12)" EXACT [ChemIDplus:]
synonym: "o-barene" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPDYBWGWYRHTPJ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:27211 "Gmelin Registry Number"
xref: ChemIDplus:16872-09-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:16872-09-6 "CAS Registry Number"
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19-20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWXMVDFGVQUJHY-AWIDAIFACS" EXACT InChIKey [ChEBI:]
xref: MSDchem:34B "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "1,7-dicarba-closo-dodecaborane(12)" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-carborane" EXACT [NIST Chemistry WebBook:]
synonym: "m-dicarbadodecaborane" EXACT [NIST Chemistry WebBook:]
synonym: "1,7-dicarbadodecaborane(12)" EXACT [NIST Chemistry WebBook:]
synonym: "1,7-dicarbadodecaborane" EXACT [NIST Chemistry WebBook:]
synonym: "neobarene" EXACT [ChemIDplus:]
synonym: "m-barene" EXACT [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]557([H])[B]23([H])([C]8915[H])[C]%10467[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHBIWBXUPGPZST-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:27210 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:16986-24-6 "CAS Registry Number"
xref: ChemIDplus:16986-24-6 "CAS Registry Number"
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: "1,12-dicarbadodecaborane(12)" EXACT [NIST Chemistry WebBook:]
synonym: "p-carborane" EXACT [ChEBI:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJEZTZCGCCTAFQ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20644-12-6 "CAS Registry Number"
xref: Gmelin:27236 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBKGEAOSLKEWSP-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:260943 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18-19H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVJDFUQURIHDSJ-SHHGZXMVCV" 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=1/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)/f/h18-19H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVJDFUQURIHDSJ-SHHGZXMVCV" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38348
relationship: is_enantiomer_of CHEBI:38350

[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=1/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)/f/h18-19H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XVJDFUQURIHDSJ-SHHGZXMVCV" RELATED InChIKey [ChEBI:]
is_a: CHEBI:38348
relationship: is_enantiomer_of CHEBI:38349

[Term]
id: CHEBI:50976
name: tetraorganoborate compound
synonym: "tetraorganoborate compounds" EXACT [ChEBI:]
synonym: "tetraorganoborates" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H4B.K/c1-5-9(6-2,7-3)8-4;/h1-4H;/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PESUPMNSZGLKJA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:574280 "Gmelin Registry Number"
xref: Beilstein:4005275 "Beilstein Registry Number"
is_a: CHEBI:50936
relationship: has_part CHEBI:50939

[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-)" EXACT [ChEBI:]
synonym: "(cyanido-kappaC)(triphenyl)borate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyanotriphenylboranuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H15BN" RELATED FORMULA [ChEBI:]
synonym: "N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYJITQQQMJSBOL-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3910397 "Beilstein Registry Number"
xref: Gmelin:53607 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H4B/c1-5-9(6-2,7-3)8-4/h1-4H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHDUQIUZQMNJAK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:559831 "Gmelin Registry Number"
xref: Beilstein:4126488 "Beilstein Registry Number"
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: "borylated porphyrins" EXACT [ChEBI:]
synonym: "boroporphyrin" EXACT [ChEBI:]
synonym: "boroporphyrins" EXACT [ChEBI:]
synonym: "borylporphyrins" EXACT [ChEBI:]
synonym: "borylated porphyrin" EXACT [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" EXACT [ChEBI:]
synonym: "diborylporphyrins" EXACT [ChEBI:]
synonym: "diborylated porphyrins" EXACT [ChEBI:]
synonym: "diboroporphyrin" EXACT [ChEBI:]
synonym: "diboroporphyrins" EXACT [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" EXACT [ChEBI:]
synonym: "15,20-diborylporphyrin" EXACT [ChEBI:]
synonym: "5,10-diborylporphine" EXACT [ChEBI:]
synonym: "C20H16B2N4" RELATED FORMULA [ChEBI:]
synonym: "Bc1c2ccc(n2)c(B)c2ccc(cc3ccc(cc4ccc1[nH]4)n3)[nH]2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIWMXNJQQSZDII-UPVVYHLRBJ" EXACT 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" EXACT [ChEBI:]
is_a: CHEBI:52190

[Term]
id: CHEBI:52197
name: 5-borylporphyrin
def: "A monoborylporphyrin that has formula C20H15BN4." []
synonym: "5-borylporphine" EXACT [ChEBI:]
synonym: "5-boranylporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H15BN4" RELATED FORMULA [ChEBI:]
synonym: "Bc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOCYALJMOMMNNJ-DRCNEUIKBS" EXACT 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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C20H15BN4" RELATED FORMULA [ChEBI:]
synonym: "Bc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQBINKFJNGWISU-ZFGIDIDVBD" EXACT 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" EXACT [ChEBI:]
synonym: "tetraborylated porphyrin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUWTXHJKNBHTIS-OTHQCIQNBC" EXACT 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]" EXACT [IUPAC:]
synonym: "boron trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bortrifluorid" EXACT [ChEBI:]
synonym: "BF3" EXACT [IUPAC:]
synonym: "trifluoridoboron" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoroboron" EXACT [NIST Chemistry WebBook:]
synonym: "boron fluoride" RELATED [NIST Chemistry WebBook:]
synonym: "BF3" RELATED FORMULA [ChEBI:]
synonym: "FB(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BF3/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTEOIRVLGSZEPR-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7637-07-2 "CAS Registry Number"
xref: Gmelin:1519 "Gmelin Registry Number"
xref: ChemIDplus:7637-07-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "fluoroboric acid" EXACT [ChemIDplus:]
synonym: "tetrafluoroboric acid" EXACT [ChemIDplus:]
synonym: "hydrogen tetrafluoroborate" EXACT [ChemIDplus:]
synonym: "borofluoric acid" EXACT [ChemIDplus:]
synonym: "hydrogen tetrafluoroborate(1-)" EXACT [ChemIDplus:]
synonym: "fluoboric acid" EXACT [ChemIDplus:]
synonym: "BHF4" RELATED FORMULA [ChEBI:]
synonym: "[H+].F[B-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BF4/c2-1(3,4)5/q-1/p+1/fBF4.H/qm;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODGCEQLVLXJUCC-AGEZDUJICQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:21702 "Gmelin Registry Number"
xref: ChemIDplus:16872-11-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "borenes" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3B/c1-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQOVEIULSMWWNF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:745574 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7B/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCPHBTFDXKUVCY-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3047859 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H9B/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOABNTQAIWPPNC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:9999152 "Beilstein Registry Number"
is_a: CHEBI:38981

[Term]
id: CHEBI:33620
name: aluminium molecular entity
synonym: "aluminium compounds" EXACT [ChEBI:]
synonym: "aluminium molecular entities" EXACT [ChEBI:]
synonym: "aluminium molecular entity" EXACT [ChEBI:]
synonym: "aluminum compounds" EXACT [ChEBI:]
is_a: CHEBI:33581
relationship: has_part CHEBI:28984

[Term]
id: CHEBI:33626
name: aluminium hydroxides
synonym: "aluminum hydroxides" EXACT [ChEBI:]
synonym: "hydroxides of aluminum" EXACT [ChEBI:]
synonym: "hydroxides of aluminium" EXACT [ChEBI:]
is_a: CHEBI:33620

[Term]
id: CHEBI:33130
name: aluminium hydroxide
alt_id: CHEBI:31195
alt_id: CHEBI:30193
def: "An aluminium hydroxide that has formula H3AlO3." []
synonym: "Aluminum hydroxide" EXACT [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" EXACT [ChEBI:]
synonym: "Al(OH)3" EXACT [ChEBI:]
synonym: "H3AlO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "AlH3O3" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Al](O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.3H2O/h;3*1H2/q+3;;;/p-3/fAl.3HO/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNROFYMDJYEPJX-BLLOLPNJCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13391 "KEGG COMPOUND"
xref: KEGG COMPOUND:21645-51-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:21645-51-2 "CAS Registry Number"
xref: ChemIDplus:21645-51-2 "CAS Registry Number"
xref: Gmelin:22216 "Gmelin Registry Number"
is_a: CHEBI:33626

[Term]
id: CHEBI:30195
name: alpha-aluminium hydroxide
synonym: "aluminium hydroxide (bayerite type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bayerite" EXACT [ChEBI:]
synonym: "alpha-Al(OH)3" EXACT [ChEBI:]
synonym: "Al(OH)3 (bayerite type)" EXACT [IUPAC:]
synonym: "AlH3O3" RELATED FORMULA [ChEBI:]
xref: Gmelin:45324 "Gmelin Registry Number"
xref: Gmelin:76002 "Gmelin Registry Number"
is_a: CHEBI:33130

[Term]
id: CHEBI:30194
name: gamma-aluminium hydroxide
synonym: "hydrargillite" EXACT [ChEBI:]
synonym: "gamma-Al(OH)3" EXACT [ChEBI:]
synonym: "Gibbsite (Al(OH)3)" EXACT [ChemIDplus:]
synonym: "Al(OH)3 (gibbsite type)" EXACT [IUPAC:]
synonym: "aluminium hydroxide (gibbsite type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gibbsite" EXACT [ChEBI:]
synonym: "AlH3O3" RELATED FORMULA [ChEBI:]
xref: Gmelin:262682 "Gmelin Registry Number"
xref: Gmelin:813976 "Gmelin Registry Number"
xref: ChemIDplus:14762-49-3 "CAS Registry Number"
xref: Gmelin:813931 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "dihydroxy(stearato)aluminum" EXACT [ChemIDplus:]
synonym: "dihydroxyaluminum stearate" EXACT [ChemIDplus:]
synonym: "dihydroxido(octadecanoato)aluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H37AlO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC18H35O2.Al.2HO/h;;2*1h/q-1;m;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGMCXQCYOVCMTB-RWUANQLUCU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7047-84-9 "CAS Registry Number"
xref: ChemIDplus:7047-84-9 "CAS Registry Number"
xref: KEGG COMPOUND:C13339 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33130
is_a: CHEBI:36668

[Term]
id: CHEBI:35510
name: aluminium salt
synonym: "aluminium salt" EXACT [ChEBI:]
synonym: "aluminium salts" EXACT [ChEBI:]
is_a: CHEBI:33620

[Term]
id: CHEBI:38495
name: aluminium phosphide
def: "An aluminium salt that has formula AlP." []
synonym: "aluminum monophosphide" EXACT [NIST Chemistry WebBook:]
synonym: "aluminum phosphide" EXACT [ChemIDplus:]
synonym: "aluminium phosphide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlP" RELATED FORMULA [ChEBI:]
synonym: "[Al+3].[P-3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.P/q+3;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGCGUUGEUBFBPP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:20859-73-8 "CAS Registry Number"
xref: ChemIDplus:20859-73-8 "CAS Registry Number"
xref: Gmelin:37808 "Gmelin Registry Number"
is_a: CHEBI:35510
relationship: has_role CHEBI:38500

[Term]
id: CHEBI:33736
name: polyaluminium cluster
synonym: "polyaluminum clusters" EXACT [ChEBI:]
synonym: "polyaluminium clusters" EXACT [ChEBI:]
synonym: "aluminium clusters" EXACT [ChEBI:]
is_a: CHEBI:33732
is_a: CHEBI:33620

[Term]
id: CHEBI:36069
name: tridecaatomic aluminium
synonym: "tridecaatomic aluminum" EXACT [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(-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/13Al/q;;;;;;;;;;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLCLPTXJXRIESS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1544898 "Gmelin Registry Number"
is_a: CHEBI:36069

[Term]
id: CHEBI:35999
name: tridecaaluminium
def: "A tridecaatomic aluminium that has formula Al13." []
synonym: "Al13" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/13Al" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTGHQKMSBYWIPU-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:1543497 "Gmelin Registry Number"
xref: Gmelin:102696 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:110846-93-0 "CAS Registry Number"
is_a: CHEBI:36069

[Term]
id: CHEBI:36668
name: aluminium coordination entity
synonym: "aluminium coordination entities" EXACT [ChEBI:]
synonym: "aluminium coordination compounds" EXACT [ChEBI:]
synonym: "aluminium coordination entity" EXACT [ChEBI:]
synonym: "aluminum coordination compounds" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "[AlCl3]" EXACT [IUPAC:]
synonym: "trichloridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloroalumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl3" EXACT [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" EXACT [ChemIDplus:]
synonym: "AlCl3" RELATED FORMULA [ChEBI:]
synonym: "Cl[Al](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.3ClH/h;3*1H/q+3;;;/p-3/fAl.3Cl/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSCWAEJMTAWNJL-GZMOREBICG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1876 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7446-70-0 "CAS Registry Number"
xref: ChemIDplus:7446-70-0 "CAS Registry Number"
is_a: CHEBI:36668

[Term]
id: CHEBI:49464
name: aluminium trifluoride
alt_id: CHEBI:49463
alt_id: CHEBI:30112
def: "An aluminium coordination entity that has formula AlF3." []
synonym: "ALUMINUM FLUORIDE" EXACT [MSDchem:]
synonym: "aluminium trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoroalumane" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium(3+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum fluoride" EXACT [ChemIDplus:]
synonym: "trifluoridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlF3" EXACT [IUPAC:]
synonym: "[AlF3]" EXACT [IUPAC:]
synonym: "aluminium(III) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlF3" RELATED FORMULA [ChEBI:]
synonym: "F[Al](F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.3FH/h;3*1H/q+3;;;/p-3/fAl.3F/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLZUFWVZNOTSEM-AKNRZAHHCR" EXACT InChIKey [ChEBI:]
xref: MSDchem:AF3 "MSDchem"
xref: ChemIDplus:7784-18-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:7784-18-1 "CAS Registry Number"
xref: Gmelin:1649 "Gmelin Registry Number"
is_a: CHEBI:36668

[Term]
id: CHEBI:30132
name: chloridoaluminium(1+)
def: "An aluminium coordination entity that has formula AlCl." []
synonym: "[AlCl](+)" EXACT [ChEBI:]
synonym: "chloridoaluminium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum chloride cation" EXACT [NIST Chemistry WebBook:]
synonym: "AlCl(+)" EXACT [IUPAC:]
synonym: "AlCl" RELATED FORMULA [ChEBI:]
synonym: "[Al+]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.ClH/h;1H/q+2;/p-1/fAl.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFMUQTZUSZJTAW-VHOGMCNNCJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:56648-54-5 "CAS Registry Number"
is_a: CHEBI:36668

[Term]
id: CHEBI:30131
name: chloridoaluminium
def: "An aluminium coordination entity that has formula AlCl." []
synonym: "[AlCl]" EXACT [IUPAC:]
synonym: "chloridoaluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aluminum monochloride" EXACT [NIST Chemistry WebBook:]
synonym: "aluminium monochloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AlCl" RELATED FORMULA [ChEBI:]
synonym: "[Al]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.ClH/h;1H/q+1;/p-1/fAl.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZMHKHHRLNWLMK-VHOGMCNNCZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13595-81-8 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "di-mu-bromidobis(dibromidoaluminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dialuminium hexabromide" EXACT [ChEBI:]
synonym: "[Br2Al(mu-Br)2AlBr2]" EXACT [IUPAC:]
synonym: "Al2Br6" RELATED FORMULA [ChEBI:]
synonym: "Br[Al]1(Br)[Br][Al](Br)(Br)[Br]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Al.6BrH/h;;6*1H/q2*+2;;;;;;/p-4/f2Al.2BrH.4Br/h;;;;4*1h/q2m;;;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZDOYUMROHPIGW-BAZDVMSBCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:3312 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:18898-34-5 "CAS Registry Number"
is_a: CHEBI:36668

[Term]
id: CHEBI:30113
name: di-mu-chloridobis(dichloridoaluminium)
def: "An aluminium coordination entity that has formula Al2Cl6." []
synonym: "dialuminium hexachloride" EXACT [ChEBI:]
synonym: "di-mu-chlorotetrachlorodialuminum" EXACT [NIST Chemistry WebBook:]
synonym: "[Cl2Al(mu-Cl)2AlCl2]" EXACT [IUPAC:]
synonym: "di-mu-chloridobis(dichloridoaluminium)" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminum hexachloride" EXACT [ChemIDplus:]
synonym: "Al2Cl6" RELATED FORMULA [ChEBI:]
synonym: "Cl[Al]1(Cl)[Cl][Al](Cl)(Cl)[Cl]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Al.6ClH/h;;6*1H/q2*+2;;;;;;/p-4/f2Al.2ClH.4Cl/h;;;;4*1h/q2m;;;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSURHUUFILSIPQ-YSDSKHNKCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:3087 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13845-12-0 "CAS Registry Number"
xref: ChemIDplus:13845-12-0 "CAS Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.6H2O/h;6*1H2/q+3;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPUVTLQZHBUGSK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:26562 "Gmelin Registry Number"
xref: MolBase:486 "MolBase"
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)" EXACT [ChemIDplus:]
synonym: "tris[2-(hydroxy-kappaO)propanoato-kappaO]aluminium" EXACT [ChemIDplus:]
synonym: "tris(2-hydroxypropanoato)aluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "tris(2-hydroxypropanoato)aluminum" EXACT [ChemIDplus:]
synonym: "aluminium trilactate" EXACT [ChemIDplus:]
synonym: "Aluminum lactate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3/f3C3H5O3.Al/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXYADVIJALMOEQ-BYNNYGRZCU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18917-91-4 "CAS Registry Number"
xref: Gmelin:1098285 "Gmelin Registry Number"
xref: KEGG COMPOUND:C12870 "KEGG COMPOUND"
xref: ChemIDplus:18917-91-4 "CAS Registry Number"
is_a: CHEBI:36668

[Term]
id: CHEBI:37111
name: gallium molecular entity
synonym: "gallium compounds" EXACT [ChEBI:]
synonym: "gallium molecular entities" EXACT [ChEBI:]
synonym: "gallium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33581
relationship: has_part CHEBI:49631

[Term]
id: CHEBI:30427
name: gallane
def: "A gallium molecular entity that has formula GaH3." []
synonym: "GaH3" EXACT [NIST Chemistry WebBook:]
synonym: "gallium trihydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gallane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[GaH3]" EXACT [IUPAC:]
synonym: "trihydridogallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "GaH3" EXACT [IUPAC:]
synonym: "GaH3" RELATED FORMULA [ChEBI:]
synonym: "[H][Ga]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ga.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHMDYZQXPPOZDG-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13572-93-5 "CAS Registry Number"
xref: Gmelin:48991 "Gmelin Registry Number"
is_a: CHEBI:37111
is_a: CHEBI:37176

[Term]
id: CHEBI:37119
name: gallanyl group
synonym: "-GaH2" EXACT [IUPAC:]
synonym: "H2Ga-" EXACT [IUPAC:]
synonym: "gallanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "GaH2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30427
is_a: CHEBI:24433

[Term]
id: CHEBI:37112
name: indium molecular entity
synonym: "indium molecular entity" EXACT [ChEBI:]
synonym: "indium molecular entities" EXACT [ChEBI:]
synonym: "indium compounds" EXACT [ChEBI:]
is_a: CHEBI:33581
relationship: has_part CHEBI:30430

[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" EXACT [IUPAC:]
synonym: "[InH3]" EXACT [IUPAC:]
synonym: "indigane" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3In" RELATED FORMULA [ChEBI:]
synonym: "[H][In]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/In.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXQHBGCUHODCNP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:163932 "Gmelin Registry Number"
is_a: CHEBI:37112
is_a: CHEBI:37176

[Term]
id: CHEBI:30431
name: indiganyl group
synonym: "-InH2" EXACT [IUPAC:]
synonym: "H2In-" EXACT [IUPAC:]
synonym: "indiganyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2In" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30429
is_a: CHEBI:24433

[Term]
id: CHEBI:37114
name: elemental indium
is_a: CHEBI:37112

[Term]
id: CHEBI:37115
name: monoatomic indium
synonym: "atomic indium" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "In2" EXACT [IUPAC:]
synonym: "diindium" EXACT IUPAC_NAME [IUPAC:]
synonym: "In2" RELATED FORMULA [ChEBI:]
synonym: "[In]#[In]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2In" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYHNIMDZIYANJH-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1081 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:61178-97-0 "CAS Registry Number"
is_a: CHEBI:37114

[Term]
id: CHEBI:37110
name: thallium molecular entity
synonym: "thallium molecular entities" EXACT [ChEBI:]
synonym: "thallium compounds" EXACT [ChEBI:]
synonym: "thallium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33581
relationship: has_part CHEBI:30440

[Term]
id: CHEBI:30437
name: thallane
def: "A thallium molecular entity that has formula H3Tl." []
synonym: "TlH3" EXACT [IUPAC:]
synonym: "[TlH3]" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl.3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWUWMQRSDSSETA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:362119 "Gmelin Registry Number"
is_a: CHEBI:37110
is_a: CHEBI:37176

[Term]
id: CHEBI:30442
name: thallanyl group
synonym: "H2Tl-" EXACT [IUPAC:]
synonym: "thallanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-TlH2" EXACT [IUPAC:]
synonym: "H2Tl" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30437
is_a: CHEBI:24433

[Term]
id: CHEBI:37113
name: elemental thallium
is_a: CHEBI:37110

[Term]
id: CHEBI:37109
name: monoatomic thallium
synonym: "atomic thallium" EXACT [ChEBI:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37113

[Term]
id: CHEBI:37118
name: dithallium
synonym: "[Tl]#[Tl]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Tl" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVFCREGJOCVASG-UHFFFAOYAG" EXACT 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" EXACT [ChEBI:]
relationship: has_part CHEBI:33306
is_a: CHEBI:33675

[Term]
id: CHEBI:50860
name: organic molecular entity
alt_id: CHEBI:33244
alt_id: CHEBI:25700
def: "A molecular entity that contains carbon." []
synonym: "organic molecular entities" EXACT [ChEBI:]
synonym: "organic entity" EXACT [ChEBI:]
synonym: "organic compounds" EXACT [ChEBI:]
relationship: has_part CHEBI:27594
is_a: CHEBI:33582

[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:50860

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h61-62H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJQQFQHBKUKHIS-JBAJFPFGDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99674-26-7 "CAS Registry Number"
xref: CiteXplore:2813351 "PubMed citation"
is_a: CHEBI:53271
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:22333

[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: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" EXACT [ChEBI:]
synonym: "organometallics" EXACT [ChEBI:]
synonym: "metalloorganics" EXACT [ChEBI:]
synonym: "organometallic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "metalorganic compounds" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "alkylmercury" EXACT [UniProt:]
synonym: "Alkylmercury" EXACT [KEGG COMPOUND:]
synonym: "HgR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01886 "KEGG COMPOUND"
is_a: CHEBI:25706

[Term]
id: CHEBI:33214
name: ethylmercurithiosalicylic acid
alt_id: CHEBI:468920
def: "An alkylmercury compound that has formula C9H10HgO2S." []
synonym: "[(2-carboxyphenyl)sulfanyl](ethyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(o-carboxyphenyl)thio]ethylmercury" EXACT [ChEBI:]
synonym: "2-(ETHYLMERCURI-THIO)-BENZOIC ACID" EXACT [MSDchem:]
synonym: "2-(ethylmercuriothio)benzoic acid" EXACT [ChemIDplus:]
synonym: "C9H10HgO2S" RELATED FORMULA [ChEBI:]
synonym: "CC[Hg]Sc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H5O2S.C2H5.Hg/h10h,8H;;/q-1;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXQVQGWHFRNKMS-CFUIBCODCX" EXACT InChIKey [ChEBI:]
xref: MSDchem:EMT "MSDchem"
xref: ChemIDplus:148-61-8 "CAS Registry Number"
xref: Beilstein:4139322 "Beilstein Registry Number"
is_a: CHEBI:33255
relationship: is_conjugate_acid_of CHEBI:33215

[Term]
id: CHEBI:9546
name: thimerosal
alt_id: CHEBI:545859
def: "An organomercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent." []
synonym: "ethyl(2-mercaptobenzoato-S)mercury sodium salt" EXACT [ChemIDplus:]
synonym: "o-(ethylmercurithio)benzoic acid sodium salt" EXACT [ChemIDplus:]
synonym: "ethylmercurithiosalicylate sodium" EXACT [ChemIDplus:]
synonym: "Merthiolate" EXACT [KEGG COMPOUND:]
synonym: "sodium ethylmercurithiosalicylate" EXACT [ChemIDplus:]
synonym: "[(o-carboxyphenyl)thio]ethylmercury sodium salt" EXACT [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" EXACT [ChemIDplus:]
synonym: "thiomersalate" EXACT [ChemIDplus:]
synonym: "Thiomersal" EXACT [ChemIDplus:]
synonym: "C9H9HgO2S.Na" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H9HgNaO2S" RELATED FORMULA [ChEBI:]
synonym: "[Na+].CC[Hg]Sc1ccccc1C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H4O2S.C2H5.Hg.Na/h10h;;;/q-2;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTKIYNMVFMVABJ-LRAICSNVCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:1677155 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08044 "KEGG COMPOUND"
xref: Beilstein:8169555 "Beilstein Registry Number"
xref: CiteXplore:18837732 "PubMed citation"
xref: ChemIDplus:54-64-8 "CAS Registry Number"
is_a: CHEBI:33255
relationship: has_part CHEBI:33215
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:48219

[Term]
id: CHEBI:33204
name: ethylmercury(1+)
def: "An alkylmercury compound that has formula C2H5Hg." []
synonym: "ethylmercury(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ETHYL MERCURY ION" EXACT [MSDchem:]
synonym: "[HgEt](+)" EXACT [IUPAC:]
synonym: "C2H5Hg" RELATED FORMULA [ChEBI:]
synonym: "CC[Hg+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5.Hg/c1-2;/h1H2,2H3;/q;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJOUBOKSWBMNGQ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3903035 "Beilstein Registry Number"
xref: MSDchem:EMC "MSDchem"
xref: Gmelin:323460 "Gmelin Registry Number"
is_a: CHEBI:33255

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H4O2S.C2H5.Hg/h10h;;/q-2;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXQVQGWHFRNKMS-QVYMJUNUCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1675626 "Gmelin Registry Number"
relationship: is_conjugate_base_of CHEBI:33214
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]" EXACT [MolBase:]
synonym: "dimethylmercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl mercury" EXACT [ChemIDplus:]
synonym: "C2H6Hg" RELATED FORMULA [ChEBI:]
synonym: "C[Hg]C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CH3.Hg/h2*1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATZBPOVXVPIOMR-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:593-74-8 "CAS Registry Number"
xref: Beilstein:3600205 "Beilstein Registry Number"
xref: Gmelin:25889 "Gmelin Registry Number"
xref: MolBase:298 "MolBase"
xref: ChemIDplus:593-74-8 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "methylmercury(II)" EXACT [IUPAC:]
synonym: "CH3Hg(+)" EXACT [IUPAC:]
synonym: "[HgCH3](+)" EXACT [IUPAC:]
synonym: "[HgMe](+)" EXACT [IUPAC:]
synonym: "Methylmercury II" EXACT [ChemIDplus:]
synonym: "monomethylmercury cation" EXACT [ChemIDplus:]
synonym: "methylmercury ion(1+)" EXACT [ChemIDplus:]
synonym: "methylmercury(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "METHYL MERCURY ION" EXACT [MSDchem:]
synonym: "CH3Hg" RELATED FORMULA [ChEBI:]
synonym: "C[Hg+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3.Hg/h1H3;/q;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBUXSCUEGJMZAE-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22967-92-6 "CAS Registry Number"
xref: Gmelin:1406 "Gmelin Registry Number"
xref: Beilstein:3902999 "Beilstein Registry Number"
xref: MSDchem:MMC "MSDchem"
is_a: CHEBI:25322

[Term]
id: CHEBI:30785
name: methylmercury(.)
def: "A methylmercury compound that has formula CH3Hg." []
synonym: "monomethylmercury" EXACT [ChemIDplus:]
synonym: "methylmercury" EXACT [IUPAC:]
synonym: "methylmercury(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3Hg(.)" EXACT [IUPAC:]
synonym: "CH3Hg" RELATED FORMULA [ChEBI:]
synonym: "C[Hg]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3.Hg/h1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJWSNOOGIUMOEE-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16056-34-1 "CAS Registry Number"
xref: Gmelin:259635 "Gmelin Registry Number"
xref: Beilstein:3924923 "Beilstein Registry Number"
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: "methylmercuric chloride" EXACT [ChemIDplus:]
synonym: "MeHgCl" EXACT [ChEBI:]
synonym: "monomethylmercury chloride" EXACT [NIST Chemistry WebBook:]
synonym: "[HgClMe]" EXACT [ChEBI:]
synonym: "CH3HgCl" EXACT [NIST Chemistry WebBook:]
synonym: "chloro(methyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury methyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "chloromethylmercury" EXACT [NIST Chemistry WebBook:]
synonym: "Methylmercury chloride" EXACT [KEGG COMPOUND:]
synonym: "CH3ClHg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Hg]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Hg/h;1h;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BABMCXWQNSQAOC-IMOFHULNCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:1932 "Gmelin Registry Number"
xref: ChemIDplus:115-09-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:115-09-3 "CAS Registry Number"
xref: ChemIDplus:3600218 "Beilstein Registry Number"
xref: ChEBI:c0092 "UM-BBD compID"
xref: KEGG COMPOUND:C11146 "KEGG COMPOUND"
xref: KEGG COMPOUND:115-09-3 "CAS Registry Number"
is_a: CHEBI:36561
relationship: has_functional_parent CHEBI:30785
is_a: CHEBI:23117

[Term]
id: CHEBI:22648
name: arylmercury compound
is_a: CHEBI:25706

[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-(sulfamoyl)phenyl]mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2-amino-5-(aminosulfonyl)phenyl]mercury" EXACT [MSDchem:]
synonym: "3-MERCURI-4-AMINOBENZENESULFONAMIDE" EXACT [MSDchem:]
synonym: "C6H7HgN2O2S" RELATED FORMULA [MSDchem:]
synonym: "Nc1ccc(cc1[Hg])S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);/f/h8H2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGGLGSZFQPTPPT-AWEWIHDSCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3670923 "Beilstein Registry Number"
xref: MSDchem:AMS "MSDchem"
is_a: CHEBI:22648
is_a: CHEBI:35358

[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" EXACT [ChEBI:]
synonym: "PARA-MERCURY-BENZENESULFONIC ACID" EXACT [MSDchem:]
synonym: "C6H5HgO3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc([Hg])cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);/f/h7H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQAOIKIZSJJTII-IHVMCXKFCL" EXACT InChIKey [ChEBI:]
xref: MSDchem:PMB "MSDchem"
is_a: CHEBI:22648
is_a: CHEBI:33555

[Term]
id: CHEBI:33206
name: p-chloromercuribenzenesulfonic acid
def: "An arylmercury compound that has formula C6H5ClHgO3S." []
synonym: "PCMBS" EXACT [ChemIDplus:]
synonym: "chloro(4-sulfophenyl)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chloromercuribenzenesulfonate" RELATED [ChemIDplus:]
synonym: "4-chloromercuribenzenesulfonic acid" EXACT [ChEBI:]
synonym: "C6H5ClHgO3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc([Hg]Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H5O3S.Cl.Hg/h7H;1h;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXEBDPRHFAWOND-JFZTWPILCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:554-77-8 "CAS Registry Number"
is_a: CHEBI:22648
relationship: is_conjugate_acid_of CHEBI:33207
is_a: CHEBI:33555

[Term]
id: CHEBI:49819
name: phenylmercury(.)
alt_id: CHEBI:2865
alt_id: CHEBI:49818
def: "An arylmercury compound that has formula C6H5Hg." []
synonym: "HgPh(.)" EXACT [IUPAC:]
synonym: "phenylmercury(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHENYLMERCURY" EXACT [MSDchem:]
synonym: "C6H5Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Hg]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCNLOVYDMCVNRZ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:240565 "Gmelin Registry Number"
xref: MSDchem:PHG "MSDchem"
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: "Phenyl mercury(1+)" EXACT [ChemIDplus:]
synonym: "[HgPh](+)" EXACT [IUPAC:]
synonym: "phenylmercury(II)" EXACT [IUPAC:]
synonym: "C6H5Hg" RELATED FORMULA [ChEBI:]
synonym: "[Hg+]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;/q;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BODKAQWWZBLGOU-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23172-37-4 "CAS Registry Number"
xref: Gmelin:260971 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "phenylmercuric acetate" EXACT [ChemIDplus:]
synonym: "phenylmercury(II) acetate" EXACT [ChemIDplus:]
synonym: "Phenylmercury acetate" EXACT [KEGG COMPOUND:]
synonym: "C8H8HgO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[Hg]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1/fC6H5.C2H3O2.Hg/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEBWQGVWTUSTLN-YDGHRLQMCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:83357 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:62-38-4 "CAS Registry Number"
xref: ChemIDplus:62-38-4 "CAS Registry Number"
xref: Beilstein:3662930 "Beilstein Registry Number"
xref: ChEBI:c0093 "UM-BBD compID"
xref: KEGG COMPOUND:62-38-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11151 "KEGG COMPOUND"
is_a: CHEBI:22648

[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" EXACT [MSDchem:]
synonym: "(acetato-O)[2-amino-5-(aminosulfonyl)phenyl]mercury" EXACT [ChemIDplus:]
synonym: "3-acetoxymercuri-4-aminobenzenesulfonamide" EXACT [ChemIDplus:]
synonym: "3-amabs" EXACT [ChemIDplus:]
synonym: "C8H10HgN2O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg]c1cc(ccc1N)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H7N2O2S.C2H3O2.Hg/h8H2;;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEDUTBARXJHKFU-FEEARNPECF" EXACT InChIKey [ChEBI:]
xref: MSDchem:AAS "MSDchem"
xref: Beilstein:3675030 "Beilstein Registry Number"
xref: Gmelin:103297 "Gmelin Registry Number"
xref: ChemIDplus:16438-56-5 "CAS Registry Number"
is_a: CHEBI:22648
is_a: CHEBI:35358

[Term]
id: CHEBI:39152
name: mercury difulminate
def: "An organomercury compound that has formula C2HgN2O2." []
synonym: "fulminic acid, mercury(2+) salt" EXACT [ChemIDplus:]
synonym: "mercury(II) fulminate" EXACT [ChemIDplus:]
synonym: "Hg(CNO)2" EXACT [ChEBI:]
synonym: "mercury difulminate" EXACT [ChemIDplus:]
synonym: "fulminic acid, mercury(II) salt" EXACT [ChemIDplus:]
synonym: "mercury fulminate" EXACT [ChemIDplus:]
synonym: "fulminate of mercury" EXACT [ChemIDplus:]
synonym: "O-N#C-Hg-C#N-O" EXACT [ChEBI:]
synonym: "Quecksilber(II)-fulminat" EXACT [ChEBI:]
synonym: "Knallquecksilber" EXACT [ChEBI:]
synonym: "bis[(oxidoazanylidyne)methyl]mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2HgN2O2" RELATED FORMULA [ChEBI:]
synonym: "O=N#C[Hg]C#N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CNO.Hg/c2*1-2-3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHWLNQBTOIYJJP-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:217873 "Gmelin Registry Number"
xref: ChemIDplus:628-86-4 "CAS Registry Number"
xref: Gmelin:139745 "Gmelin Registry Number"
is_a: CHEBI:25706

[Term]
id: CHEBI:25717
name: organotin compound
synonym: "organotin compounds" EXACT [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]" EXACT [ChEBI:]
synonym: "Sn(Bu)H3" EXACT [IUPAC:]
synonym: "Butyltin" EXACT [UM-BBD:]
synonym: "MBT" RELATED [UM-BBD:]
synonym: "C4H12Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])([H])CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9.Sn.3H/c1-3-4-2;;;;/h1,3-4H2,2H3;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAOSYNUKPVJLNZ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4123112 "Beilstein Registry Number"
xref: Gmelin:240042 "Gmelin Registry Number"
xref: UM-BBD:c0583 "UM-BBD compID"
xref: ChemIDplus:78763-54-9 "CAS Registry Number"
is_a: CHEBI:25717

[Term]
id: CHEBI:22843
name: 1-stannylbutan-2-ol
synonym: "beta-Hydroxybutyltin" EXACT [UM-BBD:]
synonym: "1-stannylbutan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H12OSn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])([H])CC(O)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O.Sn.3H/c1-3-4(2)5;;;;/h4-5H,2-3H2,1H3;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWLBXVNTGOKRDZ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0584 "UM-BBD compID"
relationship: has_functional_parent CHEBI:22966

[Term]
id: CHEBI:30538
name: dimethylstannane
def: "An organotin compound that has formula C2H8Sn." []
synonym: "Dimethyltin dihydride" EXACT [NIST Chemistry WebBook:]
synonym: "[SnH2Me2]" EXACT [ChEBI:]
synonym: "SnH2Me2" EXACT [IUPAC:]
synonym: "dimethylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CH3.Sn.2H/h2*1H3;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXDJFNYEWKDJJA-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2067-76-7 "CAS Registry Number"
xref: Beilstein:4122992 "Beilstein Registry Number"
xref: ChemIDplus:2067-76-7 "CAS Registry Number"
xref: Gmelin:141435 "Gmelin Registry Number"
is_a: CHEBI:25717

[Term]
id: CHEBI:27086
name: tributylstannane
def: "An organotin compound that has formula C12H28Sn." []
synonym: "TBT" EXACT [UM-BBD:]
synonym: "Tri-n-butyltin" EXACT [UM-BBD:]
synonym: "tributylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Sn(Bu)3H]" EXACT [ChEBI:]
synonym: "SnBu3H" EXACT [IUPAC:]
synonym: "Tributyltin" EXACT [ChemIDplus:]
synonym: "Tri-n-butyltin hydride" EXACT [NIST Chemistry WebBook:]
synonym: "C12H28Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn](CCCC)(CCCC)CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBGVGMSCBYYSLD-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:688-73-3 "CAS Registry Number"
xref: Beilstein:3587329 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:688-73-3 "CAS Registry Number"
xref: Gmelin:4258 "Gmelin Registry Number"
xref: ChEBI:c0579 "UM-BBD compID"
is_a: CHEBI:25717

[Term]
id: CHEBI:22842
name: 1-(dibutylstannyl)butan-2-ol
synonym: "1-(dibutylstannyl)butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Hydroxybutyldibutyltin" EXACT [UM-BBD:]
synonym: "C12H28OSn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn](CCCC)(CCCC)CC(O)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O.2C4H9.Sn.H/c1-3-4(2)5;2*1-3-4-2;;/h4-5H,2-3H2,1H3;2*1,3-4H2,2H3;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPGXTLBBSOMERK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0580 "UM-BBD compID"
relationship: has_functional_parent CHEBI:27086

[Term]
id: CHEBI:23686
name: dibutylstannane
def: "An organotin compound that has formula C8H20Sn." []
synonym: "DBT" EXACT [UM-BBD:]
synonym: "dibutyltin" EXACT [UM-BBD:]
synonym: "dibutylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "SnBu2H2" EXACT [IUPAC:]
synonym: "[Sn(Bu)2H2]" EXACT [ChEBI:]
synonym: "di-n-butyltin" EXACT [ChemIDplus:]
synonym: "C8H20Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])(CCCC)CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C4H9.Sn.2H/c2*1-3-4-2;;;/h2*1,3-4H2,2H3;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCRDXYSYPCEIAK-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:122928 "Gmelin Registry Number"
xref: ChemIDplus:1002-53-5 "CAS Registry Number"
xref: UM-BBD:c0581 "UM-BBD compID"
xref: Beilstein:4123669 "Beilstein Registry Number"
is_a: CHEBI:25717

[Term]
id: CHEBI:22841
name: 1-(butylstannyl)butan-2-ol
synonym: "beta-Hydroxybutylbutyltin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O.C4H9.Sn.2H/c1-3-4(2)5;1-3-4-2;;;/h4-5H,2-3H2,1H3;1,3-4H2,2H3;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXSDIAMLMPWFRS-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0582 "UM-BBD compID"
relationship: has_functional_parent CHEBI:23686

[Term]
id: CHEBI:27139
name: triphenyltin(1+)
def: "An organotin compound that has formula C18H15Sn." []
synonym: "SnPh3(+)" EXACT [ChEBI:]
synonym: "triphenylstannylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fentin" EXACT [ChemIDplus:]
synonym: "triphenyltin(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Triphenyltin" EXACT [UM-BBD:]
synonym: "[SnPh3](+)" EXACT [ChEBI:]
synonym: "C18H15Sn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBRCDWHXULVEFB-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:336769 "Gmelin Registry Number"
xref: ChemIDplus:668-34-8 "CAS Registry Number"
xref: Beilstein:3907538 "Beilstein Registry Number"
xref: ChEBI:c0696 "UM-BBD compID"
is_a: CHEBI:25717
relationship: has_role CHEBI:22583

[Term]
id: CHEBI:23838
name: diphenylstannane
def: "An organotin compound that has formula C12H12Sn." []
synonym: "[SnH2Ph2]" EXACT [ChEBI:]
synonym: "diphenylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "SnH2Ph2" EXACT [IUPAC:]
synonym: "Diphenyltin" EXACT [UM-BBD:]
synonym: "C12H12Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn]([H])(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H5.Sn.2H/c2*1-2-4-6-5-3-1;;;/h2*1-5H;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKCZXVODRKOWIY-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:241391 "Gmelin Registry Number"
xref: ChemIDplus:1011-95-6 "CAS Registry Number"
xref: ChEBI:c0697 "UM-BBD compID"
xref: Beilstein:4933262 "Beilstein Registry Number"
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
relationship: has_role CHEBI:22153

[Term]
id: CHEBI:2959
name: azocyclotin
def: "An organotin acaricide that has formula C20H35N3Sn." []
synonym: "(1H-1,2,4-triazolyl)tricyclohexylstannane" EXACT [ChemIDplus:]
synonym: "(1H-1,2,4-triazol-1-yl)tricyclohexylstannane" EXACT [ChemIDplus:]
synonym: "Peropal" EXACT [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" EXACT [ChemIDplus:]
synonym: "C20H35N3Sn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCC(CC1)[Sn](C1CCCCC1)(C1CCCCC1)n1cncn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H11.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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONHBDDJJTDTLIR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41083-11-8 "CAS Registry Number"
xref: KEGG COMPOUND:41083-11-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11092 "KEGG COMPOUND"
xref: Beilstein:621636 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "tricyclohexylhydroxystannane" EXACT [ChemIDplus:]
synonym: "tricyclohexyltin hydroxide" EXACT [ChemIDplus:]
synonym: "Tricyclohexylzinnhydroxid" EXACT [ChemIDplus:]
synonym: "tricyclohexylstannium hydroxide" EXACT [ChemIDplus:]
synonym: "tricyclohexylhydroxytin" EXACT [ChemIDplus:]
synonym: "C18H34OSn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H11.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1H,2-6H2;1H2;/q;;;;+1/p-1/f3C6H11.HO.Sn/h;;;1h;/q;;;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCMMILVIRZAPLE-UITFZWMKCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:13121-70-5 "CAS Registry Number"
xref: Gmelin:31094 "Gmelin Registry Number"
xref: ChemIDplus:13121-70-5 "CAS Registry Number"
xref: Beilstein:6099492 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11093 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Torque" EXACT [ChemIDplus:]
synonym: "di(tri-(2,2-dimethyl-2-phenylethyl)tin)oxide" EXACT [ChemIDplus:]
synonym: "Vendex" EXACT [ChemIDplus:]
synonym: "hexakis(2-methyl-2-phenylpropyl)distannoxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexakis(beta,beta-dimethylphenethyl)distannoxane" EXACT [ChemIDplus:]
synonym: "SD 14114" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6C10H13.O.2Sn/c6*1-10(2,3)9-7-5-4-6-8-9;;;/h6*4-8H,1H2,2-3H3;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOXINJBQVZWYGZ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13356-08-6 "CAS Registry Number"
xref: ChemIDplus:13356-08-6 "CAS Registry Number"
xref: ChemIDplus:4097400 "Beilstein Registry Number"
xref: Gmelin:27103 "Gmelin Registry Number"
xref: Gmelin:1825781 "Gmelin Registry Number"
xref: Gmelin:1585258 "Gmelin Registry Number"
is_a: CHEBI:39292

[Term]
id: CHEBI:30473
name: triphenylstannanol
alt_id: CHEBI:558930
def: "An organotin compound that has formula C18H16OSn." []
synonym: "triphenylstannanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "triphenyltin hydroxide" EXACT [ChemIDplus:]
synonym: "Sn(OH)Ph3" EXACT [IUPAC:]
synonym: "hydroxytriphenyltin" EXACT [NIST Chemistry WebBook:]
synonym: "hydroxytriphenylstannane" EXACT [NIST Chemistry WebBook:]
synonym: "[Sn(OH)Ph3]" EXACT [MolBase:]
synonym: "C18H16OSn" RELATED FORMULA [ChEBI:]
synonym: "O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5.H2O.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H2;/q;;;;+1/p-1/f3C6H5.HO.Sn/h;;;1h;/q;;;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFWMWWXRWVJXSE-HEMOZLSJCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76-87-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:76-87-9 "CAS Registry Number"
xref: MolBase:332 "MolBase"
xref: Gmelin:7194 "Gmelin Registry Number"
xref: Beilstein:4139186 "Beilstein Registry Number"
is_a: CHEBI:25717

[Term]
id: CHEBI:30420
name: tetramethyltin
def: "An organotin compound that has formula C4H12Sn." []
synonym: "(CH3)4Sn" EXACT [NIST Chemistry WebBook:]
synonym: "tetramethyltin" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnMe4]" EXACT [MolBase:]
synonym: "SnMe4" EXACT [IUPAC:]
synonym: "tetramethylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H12Sn" RELATED FORMULA [ChEBI:]
synonym: "C[Sn](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CH3.Sn/h4*1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXKWYPOMXBVZSJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1938 "Gmelin Registry Number"
xref: MolBase:817 "MolBase"
xref: ChemIDplus:594-27-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:594-27-4 "CAS Registry Number"
xref: Beilstein:3647887 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "triphenylstannane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SnHPh3]" EXACT [ChEBI:]
synonym: "triphenyltin" EXACT [ChemIDplus:]
synonym: "SnHPh3" EXACT [IUPAC:]
synonym: "C18H16Sn" RELATED FORMULA [ChEBI:]
synonym: "[H][Sn](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5.Sn.H/c3*1-2-4-6-5-3-1;;/h3*1-5H;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFHRNKANAAGQOH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:892-20-6 "CAS Registry Number"
xref: Beilstein:3544353 "Beilstein Registry Number"
xref: Gmelin:6741 "Gmelin Registry Number"
xref: ChemIDplus:892-20-6 "CAS Registry Number"
is_a: CHEBI:25717

[Term]
id: CHEBI:30472
name: triphenylstannate(1-)
def: "An organotin compound that has formula C18H15Sn." []
synonym: "[SnPh3](-)" EXACT [MolBase:]
synonym: "triphenylstannate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SnPh3(-)" EXACT [IUPAC:]
synonym: "C18H15Sn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)[Sn-](c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;/q;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPBGJQBBJOIDLE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:307974 "Gmelin Registry Number"
xref: MolBase:805 "MolBase"
is_a: CHEBI:25717

[Term]
id: CHEBI:33586
name: organolead compound
def: "A compound containing at least one carbon-lead bond." []
synonym: "organolead compounds" EXACT [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" EXACT [IUPAC:]
synonym: "Bleitetramethyl" EXACT [ChEBI:]
synonym: "tetramethyl lead" EXACT [ChemIDplus:]
synonym: "TML" EXACT [NIST Chemistry WebBook:]
synonym: "tetramethyllead" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead tetramethyl" EXACT [ChemIDplus:]
synonym: "C4H12Pb" RELATED FORMULA [ChEBI:]
synonym: "C[Pb](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CH3.Pb/h4*1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOOGZRUBTYCLHG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2491 "Gmelin Registry Number"
xref: ChemIDplus:75-74-1 "CAS Registry Number"
xref: ChemIDplus:3902986 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-74-1 "CAS Registry Number"
is_a: CHEBI:33586

[Term]
id: CHEBI:30184
name: tetraphenyllead
def: "An organolead compound that has formula C24H20Pb." []
synonym: "PbPh4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C6H5.Pb/c4*1-2-4-6-5-3-1;/h4*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBJSMHDYLOJVKC-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:595-89-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:595-89-1 "CAS Registry Number"
is_a: CHEBI:33586

[Term]
id: CHEBI:35409
name: organochromium compound
def: "A compound containing at least one carbon-chromium bond." []
synonym: "organochromium compounds" EXACT [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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Cr/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXPNGPODCRFNTM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1271-24-5 "CAS Registry Number"
xref: Gmelin:3366 "Gmelin Registry Number"
xref: ChemIDplus:1271-24-5 "CAS Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Cr/c6*1-2;/q;;;;;;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQVBWJHXNWGLGJ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:3895 "Gmelin Registry Number"
xref: MolBase:208 "MolBase"
is_a: CHEBI:35409

[Term]
id: CHEBI:51175
name: organoaluminium compound
def: "A compound containing at least one carbon-aluminium bond." []
synonym: "organoaluminium compounds" EXACT [ChEBI:]
synonym: "organoaluminum compound" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25707

[Term]
id: CHEBI:51187
name: organomagnesium compound
def: "A compound containing at least one carbon-magnesium bond." []
synonym: "organomagnesium compounds" EXACT [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" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C2H5ClMg" RELATED FORMULA [ChEBI:]
synonym: "CC[Mg]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5.ClH.Mg/c1-2;;/h1H2,2H3;1H;/q;;+1/p-1/fC2H5.Cl.Mg/h;1h;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWNJJACKPNTXHY-ZREQVYRQCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:25601 "Gmelin Registry Number"
xref: ChemIDplus:2386-64-3 "CAS Registry Number"
xref: Beilstein:3647886 "Beilstein Registry Number"
relationship: has_role CHEBI:51237
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" EXACT [ChemIDplus:]
synonym: "CH3ClMg" RELATED FORMULA [ChEBI:]
synonym: "C[Mg]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3.ClH.Mg/h1H3;1H;/q;;+1/p-1/fCH3.Cl.Mg/h;1h;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQNMYNYHBQQZSP-ULYQGCQSCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:676-58-4 "CAS Registry Number"
xref: Beilstein:3587199 "Beilstein Registry Number"
xref: Gmelin:973 "Gmelin Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C6H5BrMg" RELATED FORMULA [ChEBI:]
synonym: "Br[Mg]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5.BrH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/fC6H5.Br.Mg/h;1h;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANRQGKOBLBYXFM-SGHVLYCRCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:3008 "Gmelin Registry Number"
xref: ChemIDplus:100-58-3 "CAS Registry Number"
xref: Beilstein:606081 "Beilstein Registry Number"
relationship: has_role CHEBI:51237
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" EXACT [ChemIDplus:]
synonym: "C6H5ClMg" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mg]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5.ClH.Mg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1/fC6H5.Cl.Mg/h;1h;/q;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQONLASZRVFGHI-ONLNKPAKCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3539734 "Beilstein Registry Number"
xref: Gmelin:3047 "Gmelin Registry Number"
xref: ChemIDplus:100-59-4 "CAS Registry Number"
is_a: CHEBI:51488

[Term]
id: CHEBI:51188
name: organonickel compound
def: "A compound containing at least one carbon-nickel bond." []
synonym: "organonickel compounds" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [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]" EXACT [ChEBI:]
synonym: "chloro(diphenylmethylidene)bis[tris(1-methylethyl)phosphane]rhodium" EXACT [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)c2ccccc2)[P-](C(C)C)(C(C)C)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H10.2C9H21P.Cl.Rh/h;;;1h;/q;;;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDWDAOLXSJPJRV-IVGICVLNCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:909656 "Gmelin Registry Number"
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]2345(C#[O])C6C2C3C4C56" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFYVNJDIDAQHEC-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:794506 "Gmelin Registry Number"
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]" EXACT [MolBase:]
synonym: "C37H33I2P2Rh" RELATED FORMULA [ChEBI:]
synonym: "C[Rh++](I)(I)([P-](c1ccccc1)(c2ccccc2)c3ccccc3)[P-](c4ccccc4)(c5ccccc5)c6ccccc6" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C18H15P.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/f2C18H15P.CH3.2I.Rh/h;;;2*1h;/q;;;2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJSLRCCBFZOLNW-GLFILIAZCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1390219 "Gmelin Registry Number"
xref: Gmelin:1201402 "Gmelin Registry Number"
xref: MolBase:445 "MolBase"
xref: Beilstein:4611528 "Beilstein Registry Number"
is_a: CHEBI:51493

[Term]
id: CHEBI:51494
name: organozinc compound
def: "A compound containing at least one carbon-zinc bond." []
synonym: "organozinc compounds" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:51494

[Term]
id: CHEBI:51496
name: diethylzinc
def: "A dialkylzinc compound that has formula C4H10Zn." []
synonym: "zinc diethyl" EXACT [NIST Chemistry WebBook:]
synonym: "zinc ethide" EXACT [ChemIDplus:]
synonym: "Diethylzink" EXACT [ChEBI:]
synonym: "zinc ethyl" EXACT [NIST Chemistry WebBook:]
synonym: "DEZ" EXACT [ChEBI:]
synonym: "ZnEt2" EXACT [IUPAC:]
synonym: "diethyl zinc" EXACT [ChemIDplus:]
synonym: "diethylzinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zinkdiethyl" EXACT [ChEBI:]
synonym: "(C2H5)2Zn" EXACT [NIST Chemistry WebBook:]
synonym: "C4H10Zn" RELATED FORMULA [ChEBI:]
synonym: "CC[Zn]CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H5.Zn/c2*1-2;/h2*1H2,2H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQWPLXHWEZZGKY-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:557-20-0 "CAS Registry Number"
xref: Beilstein:3587207 "Beilstein Registry Number"
xref: ChemIDplus:557-20-0 "CAS Registry Number"
xref: Gmelin:2178 "Gmelin Registry Number"
is_a: CHEBI:51495

[Term]
id: CHEBI:51497
name: dimethylzinc
def: "A dialkylzinc compound that has formula C2H6Zn." []
synonym: "methylzinc" EXACT [ChemIDplus:]
synonym: "Dimethylzink" EXACT [ChEBI:]
synonym: "dimethylzinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2Zn" EXACT [NIST Chemistry WebBook:]
synonym: "ZnMe2" EXACT [IUPAC:]
synonym: "dimethyl zinc" EXACT [ChemIDplus:]
synonym: "C2H6Zn" RELATED FORMULA [ChEBI:]
synonym: "C[Zn]C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CH3.Zn/h2*1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXAZMDOAUQTMOW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3587195 "Beilstein Registry Number"
xref: ChemIDplus:544-97-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:544-97-8 "CAS Registry Number"
xref: Gmelin:25090 "Gmelin Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "ZnPh2" EXACT [IUPAC:]
synonym: "C12H10Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn](c1ccccc1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H5.Zn/c2*1-2-4-6-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKRVHLWAVKJBFN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:28161 "Gmelin Registry Number"
xref: Beilstein:3603125 "Beilstein Registry Number"
xref: ChemIDplus:1078-58-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:1078-58-6 "CAS Registry Number"
is_a: CHEBI:51501

[Term]
id: CHEBI:51503
name: (eta(5)-cyclopentadienyl)methylzinc
def: "An organozinc compound that has formula C6H8Zn." []
synonym: "(cyclopentadienyl)methylzinc" EXACT [MolBase:]
synonym: "[ZnMeCp]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5.CH3.Zn/c1-2-4-5-3-1;;/h1-5H;1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UASAEBJBLIDILG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:142021 "Gmelin Registry Number"
xref: MolBase:1642 "MolBase"
is_a: CHEBI:51494

[Term]
id: CHEBI:52647
name: organoiridium compound
def: "A compound containing at least one carbon-iridium bond." []
synonym: "organoiridium compounds" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C18H13N2O2S.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;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWOONYLESLCCED-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52647
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
is_a: CHEBI:52667
is_a: CHEBI:52647
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
is_a: CHEBI:52647
is_a: CHEBI:52667
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:33243
name: natural product
synonym: "natural products" EXACT [ChEBI:]
is_a: CHEBI:50860

[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: "saccharide" EXACT [IUPAC:]
synonym: "carbohidratos" EXACT [IUPAC:]
synonym: "Kohlenhydrate" EXACT [ChEBI:]
synonym: "glucide" EXACT [ChEBI:]
synonym: "Kohlenhydrat" EXACT [ChEBI:]
synonym: "hydrates de carbone" EXACT [ChEBI:]
synonym: "carbohydrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "saccharides" EXACT [IUPAC:]
synonym: "saccharidum" EXACT [ChEBI:]
synonym: "glucides" EXACT [ChEBI:]
synonym: "glucidos" EXACT [ChEBI:]
synonym: "carbohydrates" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbohidrato" EXACT [IUPAC:]
synonym: "glucido" EXACT [ChEBI:]
is_a: CHEBI:33243

[Term]
id: CHEBI:24400
name: glycoside
def: "Originally mixed acetals 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: "glycoside" EXACT [ChEBI:]
synonym: "glycosides" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycosides" RELATED [ChEBI:]
is_a: CHEBI:23008

[Term]
id: CHEBI:22479
name: amino cyclitol glycoside
synonym: "amino cyclitol glycoside" EXACT [ChEBI:]
synonym: "amino cyclitol glycosides" EXACT [ChEBI:]
is_a: CHEBI:24400
is_a: CHEBI:23451

[Term]
id: CHEBI:17833
name: gentamycin
alt_id: CHEBI:14293
alt_id: CHEBI:24212
alt_id: CHEBI:24206
alt_id: CHEBI:5306
def: "Any of a group of aminoglycoside antibiotics produced by fermentation of some Micromonospora spp." []
synonym: "gentamycins" EXACT [ChEBI:]
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: "gentamicin" EXACT [UniProt:]
synonym: "gentamycins" EXACT [ChEBI:]
synonym: "Gentamicin" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00505 "KEGG COMPOUND"
xref: KEGG COMPOUND:1403-66-3 "CAS Registry Number"
is_a: CHEBI:22479
is_a: CHEBI:22507

[Term]
id: CHEBI:16528
name: 2''-nucleotidylgentamycin
alt_id: CHEBI:11391
alt_id: CHEBI:819
alt_id: CHEBI:19210
synonym: "2''-nucleotidylgentamycins" EXACT [ChEBI:]
synonym: "2''-nucleotidylgentamicin" EXACT [UniProt:]
synonym: "2''-Nucleotidylgentamicin" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03565 "KEGG COMPOUND"
is_a: CHEBI:36974
is_a: CHEBI:17833

[Term]
id: CHEBI:22200
name: acetylgentamycin
synonym: "acetylgentamycins" EXACT [ChEBI:]
synonym: "acetylgentamicin" EXACT [ChEBI:]
is_a: CHEBI:17833

[Term]
id: CHEBI:21805
name: N(2')-acetylgentamycin
synonym: "N(2')-acetylgentamycins" EXACT [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')-acetylgentamicin C1a" EXACT [UniProt:]
synonym: "N(2')-acetylgentamycin C1a" EXACT [ChEBI:]
synonym: "N2'-Acetylgentamicin C1a" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLGSXXMFPPOROB-YSTWWQGKDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03524 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:58552
is_a: CHEBI:21805

[Term]
id: CHEBI:21826
name: N(3')-acetylgentamycin
synonym: "N(3')-acetylgentamycins" EXACT [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" EXACT [ChemIDplus:]
synonym: "Gentamycin A" EXACT [ChemIDplus:]
synonym: "Gentamicin A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKKVGKXCMYHKSL-LLZRLKDCBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01917 "KEGG COMPOUND"
xref: KEGG COMPOUND:13291-74-2 "CAS Registry Number"
is_a: CHEBI:17833

[Term]
id: CHEBI:28417
name: gentamycin C
alt_id: CHEBI:14294
alt_id: CHEBI:5308
alt_id: CHEBI:24208
synonym: "gentamicin C" EXACT [UniProt:]
synonym: "Gentamicin C" EXACT [KEGG COMPOUND:]
synonym: "C19H37N5O7R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01918 "KEGG COMPOUND"
xref: KEGG COMPOUND:11097-82-8 "CAS Registry Number"
is_a: CHEBI:17833

[Term]
id: CHEBI:27412
name: gentamycin C1
alt_id: CHEBI:5309
alt_id: CHEBI:24209
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" EXACT [ChemIDplus:]
synonym: "Gentamicin C1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEAZRRDELHUEMR-FAKARADJBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25876-10-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07656 "KEGG COMPOUND"
xref: KEGG COMPOUND:25876-10-2 "CAS Registry Number"
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:425034
alt_id: CHEBI:24210
def: "A gentamycin C that has formula C19H39N5O7." []
synonym: "Gentamycin C12" EXACT [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" EXACT [ChemIDplus:]
synonym: "gentamicin C1a" EXACT [UniProt:]
synonym: "Gentamicin C1a" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEGXETMJINRLTH-BOZYPMBZBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26098-04-4 "CAS Registry Number"
xref: KEGG COMPOUND:26098-04-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00908 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Gentamycin C2" EXACT [ChemIDplus:]
synonym: "Gentamicin C2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUFIWSHGXVLULG-JYDJLPLMBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25876-11-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02033 "KEGG COMPOUND"
xref: KEGG COMPOUND:25876-11-3 "CAS Registry Number"
is_a: CHEBI:28417

[Term]
id: CHEBI:24951
name: kanamycins
is_a: CHEBI:22479
is_a: CHEBI:22507

[Term]
id: CHEBI:27557
name: 2''-nucleotidylkanamycin
alt_id: CHEBI:820
alt_id: CHEBI:19211
is_a: CHEBI:36974
is_a: CHEBI:24951

[Term]
id: CHEBI:22201
name: acetylkanamycin
synonym: "acetylkanamycin" EXACT [ChEBI:]
synonym: "acetylkanamycins" EXACT [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" EXACT [ChEBI:]
synonym: "N3'-Acetylkanamycin" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02857 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUAYXMGRIABALH-ARUVPYRUDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4624473 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17630
is_a: CHEBI:28725
is_a: CHEBI:28500

[Term]
id: CHEBI:28725
name: N(6')-acetylkanamycin
alt_id: CHEBI:7400
alt_id: CHEBI:21852
alt_id: CHEBI:21850
synonym: "N(6')-acetylkanamycin" EXACT [ChEBI:]
synonym: "N(6')-acetylkanamycins" EXACT [ChEBI:]
is_a: CHEBI:22201

[Term]
id: CHEBI:18142
name: N(6')-acetylkanamycin B
alt_id: CHEBI:21851
alt_id: CHEBI:7401
alt_id: CHEBI:12655
def: "A N(6')-acetylkanamycin that has formula C20H39N5O11." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVNRAWAXQAGKBK-RVANKJSEDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03154 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28098

is_a: CHEBI:28725

[Term]
id: CHEBI:17630
name: kanamycin A
alt_id: CHEBI:24945
alt_id: CHEBI:24947
alt_id: CHEBI:425239
alt_id: CHEBI:6106
alt_id: CHEBI:43482
alt_id: CHEBI:14487
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" EXACT [ChemIDplus:]
synonym: "KANAMYCIN A" EXACT [MSDchem:]
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: "4,6-diamino-2-hydroxy-1,3-cyclohexane 3,6'diamino-3,6'-dideoxydi-alpha-D-glucoside" EXACT [ChemIDplus:]
synonym: "4,6-diamino-2-hydroxy-1,3-cyclohexylene 3,6'-diamino-3,6'-dideoxydi-D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "Kanamycin A" EXACT [KEGG COMPOUND:]
synonym: "kanamycin" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBUJHOSQTJFQJX-NOAMYHISBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:61647 "Beilstein Registry Number"
xref: Gmelin:2044856 "Gmelin Registry Number"
xref: ChemIDplus:59-01-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01822 "KEGG COMPOUND"
xref: KEGG COMPOUND:59-01-8 "CAS Registry Number"
xref: MSDchem:KAN "MSDchem"

is_a: CHEBI:24951

[Term]
id: CHEBI:2637
name: amikacin
alt_id: CHEBI:433157
def: "An alpha-D-glucoside that has formula C22H43N5O13." []
synonym: "amikacine" EXACT INN [ChemIDplus:]
synonym: "amikacin" RELATED INN [ChemIDplus:]
synonym: "amikacina" EXACT INN [ChemIDplus:]
synonym: "amikacinum" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKCWBDHBTVXHDL-VLZSSAFWDT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02543 "KEGG DRUG"
xref: DrugBank:DB00479 "DrugBank"
xref: Beilstein:5915117 "Beilstein Registry Number"
xref: Patent:US3781268 "Patent"
xref: Patent:DE2234315 "Patent"
xref: KEGG COMPOUND:37517-28-5 "CAS Registry Number"
xref: ChemIDplus:37517-28-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06820 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17630
is_a: CHEBI:22390
relationship: has_role CHEBI:22582

[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:]
xref: ChemIDplus:8063-07-8 "CAS Registry Number"
xref: Beilstein:8189165 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00304 "KEGG COMPOUND"
xref: KEGG COMPOUND:8063-07-8 "CAS Registry Number"
xref: Beilstein:8399726 "Beilstein Registry Number"
is_a: CHEBI:24951
relationship: has_part CHEBI:17630
relationship: has_part CHEBI:28098
relationship: has_part CHEBI:28185

[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" EXACT [UniProt:]
synonym: "Kanamycin 3'-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYGWYFIZOSNIDM-CJCZLTKEDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03281 "KEGG COMPOUND"
xref: KEGG COMPOUND:17029-36-6 "CAS Registry Number"
xref: Beilstein:5197199 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17630
is_a: CHEBI:36974


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZDRWYJKESFZMB-FQSMHNGLBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:61645 "Beilstein Registry Number"
xref: ChemIDplus:2280-32-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01823 "KEGG COMPOUND"
xref: KEGG COMPOUND:2280-32-2 "CAS Registry Number"
is_a: CHEBI:24951

[Term]
id: CHEBI:28098
name: kanamycin B
alt_id: CHEBI:6107
alt_id: CHEBI:24949
alt_id: CHEBI:14489
alt_id: CHEBI:425238
alt_id: CHEBI:24948
def: "A kanamycin that has formula C18H37N5O10." []
synonym: "Nebramycin V" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Kanamycin B" EXACT [KEGG COMPOUND:]
synonym: "Bekanamycin" EXACT [KEGG COMPOUND:]
synonym: "Nebramycin factor 5" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKKLOUVUUNMCJE-FQSMHNGLBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:61646 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00825 "KEGG COMPOUND"
xref: KEGG COMPOUND:4696-76-8 "CAS Registry Number"
xref: ChemIDplus:4696-76-8 "CAS Registry Number"
is_a: CHEBI:24951
relationship: is_conjugate_base_of CHEBI:58549

[Term]
id: CHEBI:37922
name: arbekacin
alt_id: CHEBI:469244
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKKYBZZTJQGVCD-AJWCNPSNDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51025-85-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28098

[Term]
id: CHEBI:37945
name: dibekacin
synonym: "3',4'-Dideoxykanamycin B" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "Panamicin" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJCQSGDBDPYCEO-XVZSLQNABN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34493-98-6 "CAS Registry Number"
xref: Beilstein:1441606 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28098

[Term]
id: CHEBI:28864
name: tobramycin
alt_id: CHEBI:426150
alt_id: CHEBI:9610
alt_id: CHEBI:45933
alt_id: CHEBI:19849
synonym: "Tobracin (TN)" EXACT [KEGG DRUG:]
synonym: "Tobrex (TN)" EXACT [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" EXACT [ChemIDplus:]
synonym: "Nebramycin 6" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Tobramycin" EXACT [KEGG COMPOUND:]
synonym: "Nebramycin factir 6" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLVFBUXFDBBNBW-PBSUHMDJBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32986-56-4 "CAS Registry Number"
xref: KEGG DRUG:D00063 "KEGG DRUG"
xref: KEGG COMPOUND:32986-56-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00397 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28098

[Term]
id: CHEBI:26788
name: streptomycins
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:26787
name: streptomycin phosphate
synonym: "streptomycin phosphates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,35-36H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVYIIYNMXYWZJH-RRUQHFMSDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04526 "KEGG COMPOUND"
is_a: CHEBI:26787
is_a: CHEBI:19848

[Term]
id: CHEBI:27553
name: 3'-deoxydihydrostreptomycin 3'alpha,6-bisphosphate
alt_id: CHEBI:19845
alt_id: CHEBI:1340
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,34-35,37-38H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAODGIPKEKRVEC-QHIVDWKEDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04709 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,34-35,37-38H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVNBAUCASRIGKP-VBUFOFFODB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04660 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,35-36H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJIOWVLIRDRGSB-LGOSFIFEDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01266 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,36-37H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISHZQVDNXXXTHD-QUPIVKIRDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04191 "KEGG COMPOUND"
is_a: CHEBI:26787
relationship: has_functional_parent CHEBI:38291

[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,35-36,38-39H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDDYYKRGKUKSLN-UHASMHKWDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01280 "KEGG COMPOUND"
is_a: CHEBI:26787
relationship: has_functional_parent CHEBI:38291

[Term]
id: CHEBI:28703
name: dihydrostreptomycin 3'alpha-phosphate
alt_id: CHEBI:23770
alt_id: CHEBI:4588
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,35-36H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYLJNXXMQIXPAD-OUZCDWMGDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04382 "KEGG COMPOUND"
is_a: CHEBI:26787
relationship: has_functional_parent CHEBI:38291

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,35-36,38-39H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWOLTUKRSULKST-UDQMTDMRDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04458 "KEGG COMPOUND"
is_a: CHEBI:26787
relationship: has_functional_parent CHEBI:38291

[Term]
id: CHEBI:16505
name: dihydrostreptomycin 6-phosphate
alt_id: CHEBI:23772
alt_id: CHEBI:14163
alt_id: CHEBI:4590
def: "A streptomycin phosphate that has formula C21H42N7O15P." []
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: "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)" EXACT [ChEBI:]
synonym: "Dihydrostreptomycin 6-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](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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,36-37H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCRWHJGCOKPJBN-GABRJHKGDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:33014-54-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01221 "KEGG COMPOUND"
is_a: CHEBI:26787
relationship: has_functional_parent CHEBI:38291

[Term]
id: CHEBI:15715
name: streptomycin 3''-phosphate
alt_id: CHEBI:15120
alt_id: CHEBI:26785
alt_id: CHEBI:9285
def: "A streptomycin phosphate that has formula C21H40N7O15P." []
synonym: "[2-deoxy-2-(dimethylamino)-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''-(dihydrogen phosphate)" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,36-37H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFUAJTIVTIKBSB-QUPIVKIRDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03731 "KEGG COMPOUND"
is_a: CHEBI:26787

[Term]
id: CHEBI:16479
name: streptomycin 6-phosphate
alt_id: CHEBI:15121
alt_id: CHEBI:26786
alt_id: CHEBI:9286
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28,36-37H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWVNOTYEDMJNDA-GABRJHKGDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01138 "KEGG COMPOUND"
is_a: CHEBI:26787

[Term]
id: CHEBI:29076
name: 3''-adenylylstreptomycin
alt_id: CHEBI:1316
alt_id: CHEBI:11667
alt_id: CHEBI:19819
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,35,41-42,53H,32,34,36H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXCKFFAFJMNLBC-BRTAKPAUDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03462 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17076
is_a: CHEBI:26787
is_a: CHEBI:35244
is_a: CHEBI:37096
relationship: is_conjugate_base_of CHEBI:58605

[Term]
id: CHEBI:19848
name: 3'-deoxydihydrostreptomycin
is_a: CHEBI:26788

[Term]
id: CHEBI:38291
name: dihydrostreptomycin
alt_id: CHEBI:23773
alt_id: CHEBI:4585
def: "A streptomycin that has formula C21H41N7O12." []
synonym: "DST" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASXBYYWOLISCLQ-WYVOKUTCDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:128-46-1 "CAS Registry Number"
xref: Beilstein:73785 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01023 "KEGG COMPOUND"
xref: KEGG COMPOUND:128-46-1 "CAS Registry Number"
is_a: CHEBI:26788

[Term]
id: CHEBI:17076
name: streptomycin
alt_id: CHEBI:9284
alt_id: CHEBI:26784
alt_id: CHEBI:45745
alt_id: CHEBI:15119
def: "A streptomycin that has formula C21H39N7O12." []
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" EXACT [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}" EXACT [IUPAC:]
synonym: "Streptomycin" EXACT [KEGG COMPOUND:]
synonym: "STREPTOMYCIN" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,27-28H,23,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCSJYZPVAKXKNQ-WYVOKUTCDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:74498 "Beilstein Registry Number"
xref: ChemIDplus:57-92-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00413 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-92-1 "CAS Registry Number"
xref: MSDchem:SRY "MSDchem"
relationship: has_functional_parent CHEBI:27405

is_a: CHEBI:26788

[Term]
id: CHEBI:24750
name: hydroxystreptomycin
relationship: has_functional_parent CHEBI:17076

[Term]
id: CHEBI:9169
name: sisomycin
alt_id: CHEBI:471527
def: "A beta-L-arabinoside that has formula C19H37N5O7." []
synonym: "Rickamicin" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Sisomicin" EXACT [KEGG COMPOUND:]
synonym: "Dehydrogentamicin Cla" EXACT [KEGG COMPOUND:]
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" EXACT [ChemIDplus:]
synonym: "Sissomicin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=URWAJWIAIPFPJE-YFMIWBNJBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00494 "KEGG COMPOUND"
xref: KEGG COMPOUND:32385-11-8 "CAS Registry Number"
xref: ChemIDplus:32385-11-8 "CAS Registry Number"
is_a: CHEBI:22479
is_a: CHEBI:22507
is_a: CHEBI:28079

[Term]
id: CHEBI:7528
name: netilmycin
def: "A beta-L-arabinoside that has formula C21H41N5O7." []
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" EXACT [ChemIDplus:]
synonym: "Netilmicin" EXACT [KEGG COMPOUND:]
synonym: "1-N-Ethylsisomicin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBGPYVZLYBDXKO-HILBYHGXBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56391-56-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07657 "KEGG COMPOUND"
xref: KEGG COMPOUND:56391-56-1 "CAS Registry Number"
is_a: CHEBI:22507
relationship: has_functional_parent CHEBI:27955
is_a: CHEBI:22479
is_a: CHEBI:28079

[Term]
id: CHEBI:24753
name: hygromycin
synonym: "hygromycins" EXACT [ChEBI:]
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:16861
name: 7''-O-phosphohygromycin B
alt_id: CHEBI:20763
alt_id: CHEBI:2243
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 B" EXACT [ChEBI:]
synonym: "7''-O-Phosphohygromycin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDJWTKQJOKVHBW-HZEFNNCXDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03368 "KEGG COMPOUND"
is_a: CHEBI:36974

is_a: CHEBI:24753

[Term]
id: CHEBI:16976
name: hygromycin B
alt_id: CHEBI:24752
alt_id: CHEBI:288810
alt_id: CHEBI:5821
alt_id: CHEBI:43202
alt_id: CHEBI:14426
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" EXACT [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 [KEGG COMPOUND:]
synonym: "Antibiotic A-396-II" EXACT [KEGG COMPOUND:]
synonym: "HYGROMYCIN B" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRRNUXAQVGOGFE-XFOBNZBXBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:31282-04-9 "CAS Registry Number"
xref: Beilstein:6755837 "Beilstein Registry Number"
xref: KEGG COMPOUND:31282-04-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01925 "KEGG COMPOUND"
xref: MSDchem:HYG "MSDchem"
relationship: has_role CHEBI:35443

is_a: CHEBI:24753

[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" EXACT [ChEBI:]
synonym: "C20H38N3O16P" RELATED FORMULA [SUBMITTER:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYTZKXOAVUXHFS-KDCUDZLPDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36974
relationship: has_functional_parent CHEBI:16976

[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:]
xref: KEGG COMPOUND:C00384 "KEGG COMPOUND"
is_a: CHEBI:22507
is_a: CHEBI:22479
relationship: has_part CHEBI:7489
relationship: has_part CHEBI:7508
relationship: has_part CHEBI:53634

[Term]
id: CHEBI:37951
name: isepamicin
is_a: CHEBI:22507
is_a: CHEBI:22479
relationship: has_functional_parent CHEBI:27955

[Term]
id: CHEBI:37988
name: micronomicin
is_a: CHEBI:22479
is_a: CHEBI:22507
relationship: has_functional_parent CHEBI:27955

[Term]
id: CHEBI:7934
name: paromomycin
relationship: has_functional_parent CHEBI:27955
is_a: CHEBI:22507
is_a: CHEBI:22479

[Term]
id: CHEBI:425236
name: (2R,3S,4R,5R,6S)-5-amino-6-\{[(1R,2R,3S,4R,6S)-4,6-diamino-2-\{[(2S,3R,4S,5R)-4-\{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy\}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy\}-3-hydroxycyclohexyl]oxy\}-2-(hydroxymethyl)oxane-3,4-diol
alt_id: CHEBI:44703
is_a: CHEBI:22479
is_a: CHEBI:22507

[Term]
id: CHEBI:10003
name: vistamycin
alt_id: CHEBI:472440
def: "An amino cyclitol glycoside that has formula C17H34N4O10." []
synonym: "Ribostamycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSKGQURZWSPSBC-VVPCINPTBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:25546-65-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01759 "KEGG COMPOUND"
is_a: CHEBI:22479

[Term]
id: CHEBI:24215
name: gentiobioside
synonym: "gentiobiosides" EXACT [ChEBI:]
synonym: "gentiobioside" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:27613
name: amygdalin
alt_id: CHEBI:2690
alt_id: CHEBI:552612
alt_id: CHEBI:22537
def: "A gentiobioside that has formula C20H27NO11." []
synonym: "mandelonitrile-beta-gentiobioside" EXACT [ChemIDplus:]
synonym: "[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "amygdaloside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUCIJNAGGSZNQT-SWRVSKMJBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29883-15-6 "CAS Registry Number"
xref: KEGG COMPOUND:29883-15-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08325 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:25150
is_a: CHEBI:24215

[Term]
id: CHEBI:17019
name: (R)-amygdalin
alt_id: CHEBI:336
alt_id: CHEBI:554509
alt_id: CHEBI:10997
alt_id: CHEBI:18681
def: "An amygdalin that has formula C20H27NO11." []
synonym: "D-amygdalin" EXACT [ChemIDplus:]
synonym: "D(-)-mandelonitrile-beta-D-gentiobioside" EXACT [ChemIDplus:]
synonym: "D-mandelonitrile-beta-D-glucosido-6-beta-D-glucoside" EXACT [ChemIDplus:]
synonym: "(2R)-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy](phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Amygdaloside" EXACT [KEGG COMPOUND:]
synonym: "(R)-Amygdalin" EXACT [KEGG COMPOUND:]
synonym: "(R)-Laenitrile" EXACT [KEGG COMPOUND:]
synonym: "(R)-amygdalin" EXACT [UniProt:]
synonym: "(-)-D-mandelonitrile beta-D-gentiobioside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUCIJNAGGSZNQT-JHSLDZJXBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:66856 "Beilstein Registry Number"
xref: ChemIDplus:29883-15-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01982 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18450
is_a: CHEBI:27613
relationship: has_role CHEBI:23436

[Term]
id: CHEBI:24216
name: gentiobiosylthevetoside
synonym: "gentiobiosylthevetoside" EXACT [ChEBI:]
synonym: "gentiobiosylthevetosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:25302
name: methyl glycoside
synonym: "methyl glycoside" EXACT [ChEBI:]
synonym: "methylglycosides" EXACT [ChEBI:]
synonym: "methyl glycosides" EXACT [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" EXACT [ChemIDplus:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-WLDMJGECBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3149-68-6 "CAS Registry Number"
is_a: CHEBI:25299

[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
alt_id: CHEBI:426450
def: "An alpha-D-mannoside that has formula C7H14O6." []
synonym: "methyl alpha-D-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl-alpha-D-mannoside" EXACT [ChemIDplus:]
synonym: "C7H14O6" RELATED FORMULA [ChEBI:]
synonym: "CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-VEIUFWFVBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:81566 "Beilstein Registry Number"
xref: ChemIDplus:25281-48-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-ULQPCXBYBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:81565 "Beilstein Registry Number"
is_a: CHEBI:25254
is_a: CHEBI:27507

[Term]
id: CHEBI:25263
name: methyl D-galactoside
synonym: "methyl D-galactoside" EXACT [ChEBI:]
synonym: "methyl D-galactosides" EXACT [ChEBI:]
is_a: CHEBI:20961
is_a: CHEBI:25302

[Term]
id: CHEBI:17540
name: methyl beta-D-galactoside
alt_id: CHEBI:25246
alt_id: CHEBI:610016
alt_id: CHEBI:6855
alt_id: CHEBI:549141
alt_id: CHEBI:14593
alt_id: CHEBI:43859
def: "A methyl D-galactoside that has formula C7H14O6." []
synonym: "methyl beta-D-galactopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl beta-D-galactoside" EXACT [KEGG COMPOUND:]
synonym: "Methyl beta-D-galactopyranoside" EXACT [KEGG COMPOUND:]
synonym: "methyl beta-D-galactoside" EXACT [UniProt:]
synonym: "C7H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-VOQCIKJUBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03619 "KEGG COMPOUND"
xref: KEGG COMPOUND:1824-94-8 "CAS Registry Number"
is_a: CHEBI:25263

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBDGHWFPLXXWRD-AMVSKUEXBR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7496145 "PubMed citation"
is_a: CHEBI:25302
relationship: has_functional_parent CHEBI:59275

[Term]
id: CHEBI:25495
name: neohesperidoside
synonym: "neohesperidoside" EXACT [ChEBI:]
synonym: "neohesperidosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:28819
name: naringin
alt_id: CHEBI:562619
alt_id: CHEBI:25486
alt_id: CHEBI:542829
alt_id: CHEBI:583750
alt_id: CHEBI:608539
alt_id: CHEBI:7485
alt_id: CHEBI:543445
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]" EXACT [KEGG COMPOUND:]
synonym: "Naringoside" EXACT [ChemIDplus:]
synonym: "Naringenin 7-O-neohesperidoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFPMSGMNTNDNHN-ZPHOTFPEBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10236-47-2 "CAS Registry Number"
xref: Beilstein:102012 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09789 "KEGG COMPOUND"
xref: KEGG COMPOUND:10236-47-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17846
is_a: CHEBI:25495

[Term]
id: CHEBI:31788
name: luteolin 7-O-neohesperidoside
alt_id: CHEBI:562703
alt_id: CHEBI:545966
def: "A neohesperidoside that has formula C27H30O15." []
synonym: "Luteolin-7-rutinoside" EXACT [ChemIDplus:]
synonym: "Lonicerin" EXACT [ChemIDplus:]
synonym: "Veronicastroside" EXACT [KEGG COMPOUND:]
synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "Luteolin-7-O-rhamnoside" EXACT [ChemIDplus:]
synonym: "Luteoline-7-rhamnoglucoside" EXACT [ChemIDplus:]
synonym: "Scolymoside" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHPPXMGVUDNKLV-KMFFXDMSBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:25694-72-8 "CAS Registry Number"
xref: KEGG COMPOUND:C12630 "KEGG COMPOUND"
xref: ChemIDplus:25694-72-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15864
is_a: CHEBI:25495

[Term]
id: CHEBI:59016
name: neohesperidin
alt_id: CHEBI:604288
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARGKVCXINMKCAZ-UZRWAPQLBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1279600 "Beilstein Registry Number"
xref: ChemIDplus:13241-33-3 "CAS Registry Number"
xref: KEGG COMPOUND:13241-33-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09806 "KEGG COMPOUND"
is_a: CHEBI:25495
relationship: has_functional_parent CHEBI:28230

[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" EXACT [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: "Rhoifolin" EXACT [KEGG COMPOUND:]
synonym: "Apigenin-7-O-rhamnoglucoside" EXACT [ChemIDplus:]
synonym: "7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPMNUQRUHXIGHK-PYXJVEIZBA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:17306-46-6 "CAS Registry Number"
xref: ChemIDplus:17306-46-6 "CAS Registry Number"
xref: Beilstein:73879 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12627 "KEGG COMPOUND"
is_a: CHEBI:25495
relationship: has_functional_parent CHEBI:18388

[Term]
id: CHEBI:26605
name: sapogenin glycoside
synonym: "sapogenin glycoside" EXACT [ChEBI:]
synonym: "sapogenin glycosides" EXACT [ChEBI:]
is_a: CHEBI:24400
relationship: has_functional_parent CHEBI:26606

[Term]
id: CHEBI:15575
name: nuatigenin 3-beta-D-glucopyranoside
alt_id: CHEBI:10851
alt_id: CHEBI:18530
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" EXACT [ChEBI:]
synonym: "(22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside" EXACT [UniProt:]
synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJEQHVALLZCTGC-HPNIRRCEBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04859 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:15574
is_a: CHEBI:26605

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYXUBXTYGFJFEH-PFTGTSLFBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08926 "KEGG COMPOUND"
xref: KEGG COMPOUND:90547-90-3 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36481
is_a: CHEBI:26605

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVCUAFIUMZCPGV-RGIGLGGVBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:56857-65-9 "CAS Registry Number"
xref: ChemIDplus:56857-65-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08885 "KEGG COMPOUND"
is_a: CHEBI:26605
relationship: has_functional_parent CHEBI:28933

[Term]
id: CHEBI:24587
name: hexosaminide
synonym: "hexosaminide" EXACT [ChEBI:]
synonym: "hexosaminides" EXACT [ChEBI:]
is_a: CHEBI:24586
is_a: CHEBI:24400

[Term]
id: CHEBI:20954
name: D-galactosaminide
synonym: "D-galactosaminides" EXACT [ChEBI:]
synonym: "D-galactosaminide" EXACT [ChEBI:]
is_a: CHEBI:24587

[Term]
id: CHEBI:28761
name: N-acetyl-D-galactosaminide
alt_id: CHEBI:7113
alt_id: CHEBI:21505
synonym: "N-acetyl-D-galactosaminides" EXACT [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[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02848 "KEGG COMPOUND"
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" EXACT [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[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04134 "KEGG COMPOUND"
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:28451
name: N-acetyl-beta-D-galactosaminide
alt_id: CHEBI:7167
alt_id: CHEBI:21577
synonym: "N-acetyl-beta-D-galactosaminides" EXACT [ChEBI:]
synonym: "N-Acetyl-beta-D-galactosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01224 "KEGG COMPOUND"
is_a: CHEBI:28761

[Term]
id: CHEBI:38406
name: 4-nitrophenyl N-acetyl-beta-D-galactosaminide
def: "A N-acetyl-beta-D-galactosaminide that has formula C14H18N2O8." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,15,18,21,22)/p+1/t10-,11-,12+,13-,14-/m1/s1/fC14H19N2O8/h15,21H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCIBRRUUACOHCC-XJDRQWFVDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14948-96-0 "CAS Registry Number"
xref: Beilstein:96194 "Beilstein Registry Number"
is_a: CHEBI:28451

[Term]
id: CHEBI:35373
name: D-glucosaminide
alt_id: CHEBI:20997
alt_id: CHEBI:4165
synonym: "D-glucosaminides" EXACT [ChEBI:]
synonym: "D-Glucosaminide" EXACT [KEGG COMPOUND:]
synonym: "C12H24N2O10(C6H11NO3)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06023 "KEGG COMPOUND"
is_a: CHEBI:24587

[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 via an alpha-linkage." []
synonym: "6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:]
synonym: "6-(2-amino-2-deoxy-beta-D-glucopyranosyl)-1D-myo-inositol 1,2-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate" EXACT [UniProt:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZULNQPCZALKHMF-GHXJOLLSDP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7679286 "PubMed citation"
xref: SUBMITTER:C16070 "KEGG COMPOUND"
xref: SUBMITTER:140391-24-8 "CAS Registry Number"
relationship: has_role CHEBI:53000
is_a: CHEBI:25444
is_a: CHEBI:35373

[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEPUIGACZYVUCD-YZRQSVRMBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5443429 "Beilstein Registry Number"
xref: MSDchem:MYG "MSDchem"
is_a: CHEBI:35373
relationship: has_functional_parent CHEBI:17268
relationship: is_conjugate_base_of CHEBI:58700

[Term]
id: CHEBI:24495
name: heparan alpha-D-glucosaminide
synonym: "heparan alpha-D-glucosaminide" EXACT [ChEBI:]
synonym: "heparan alpha-D-glucosaminides" EXACT [ChEBI:]
is_a: CHEBI:35373
is_a: CHEBI:24500

[Term]
id: CHEBI:18137
name: heparan sulfate alpha-D-glucosaminide
alt_id: CHEBI:13556
alt_id: CHEBI:24498
alt_id: CHEBI:14389
alt_id: CHEBI:5663
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:]
xref: KEGG COMPOUND:C04384 "KEGG COMPOUND"
is_a: CHEBI:35721

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:]
xref: KEGG COMPOUND:C04649 "KEGG COMPOUND"
is_a: CHEBI:35721
is_a: CHEBI:24495
is_a: CHEBI:27425

[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:28401
name: N-acetyl-D-glucosaminide
alt_id: CHEBI:21523
alt_id: CHEBI:7129
synonym: "N-acetyl-D-glucosaminides" EXACT [ChEBI:]
synonym: "N-Acetyl-D-glucosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO[C@H]1OC(O[*])[C@H](NC(C)=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03518 "KEGG COMPOUND"
is_a: CHEBI:35373
is_a: CHEBI:28000

[Term]
id: CHEBI:27425
name: N-acetyl-alpha-D-glucosaminide
alt_id: CHEBI:7164
alt_id: CHEBI:21574
synonym: "N-acetyl-alpha-D-glucosaminides" EXACT [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[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04019 "KEGG COMPOUND"
is_a: CHEBI:28401

[Term]
id: CHEBI:28000
name: N-acetyl-D-hexosaminide
alt_id: CHEBI:21596
alt_id: CHEBI:7183
synonym: "N-acetyl-D-hexosaminides" EXACT [ChEBI:]
synonym: "N-Acetyl-beta-D-hexosaminide" EXACT [KEGG COMPOUND:]
synonym: "C8H14NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC1C(O)C(O)C(CO)O[C@H]1O[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03879 "KEGG COMPOUND"
is_a: CHEBI:24587

[Term]
id: CHEBI:35312
name: pentoside
synonym: "pentoside" EXACT [ChEBI:]
synonym: "pentosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:22601
name: arabinoside
synonym: "arabinosides" EXACT [ChEBI:]
synonym: "arabinoside" EXACT [ChEBI:]
is_a: CHEBI:35312

[Term]
id: CHEBI:28071
name: (indol-3-ylacetyl)-myo-inositol 3-L-arabinoside
alt_id: CHEBI:14441
alt_id: CHEBI:14442
alt_id: CHEBI:5911
alt_id: CHEBI:24818
alt_id: CHEBI:19426
def: "An arabinoside that has formula C21H27NO11." []
synonym: "(indol-3-yl)acetyl-myo-inositol 3-L-arabinoside" EXACT [UniProt:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBVNENAKUTUHCM-JLJUYRCPBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04611 "KEGG COMPOUND"
is_a: CHEBI:22601
is_a: CHEBI:24821
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:46688
name: alpha-D-arabinoside
alt_id: CHEBI:10229
alt_id: CHEBI:22371
synonym: "alpha-D-arabinosides" EXACT [ChEBI:]
synonym: "alpha-D-Arabinoside" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-arabinoside" EXACT [ChEBI:]
xref: KEGG COMPOUND:C02897 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-10-6-5(9)4(8)3(7)2-11-6/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBDGHWFPLXXWRD-ZXXMMSQZBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:80724 "Beilstein Registry Number"
is_a: CHEBI:46688

[Term]
id: CHEBI:35376
name: alpha-L-arabinoside
alt_id: CHEBI:22421
alt_id: CHEBI:10290
synonym: "alpha-L-arabinosides" EXACT [ChEBI:]
synonym: "alpha-L-Arabinoside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01032 "KEGG COMPOUND"
is_a: CHEBI:22601

[Term]
id: CHEBI:37782
name: alpha-L-arabinopyranoside
synonym: "alpha-L-arabinopyranoside" EXACT [ChEBI:]
synonym: "alpha-L-arabinopyranosides" EXACT [ChEBI:]
is_a: CHEBI:35376

[Term]
id: CHEBI:37781
name: cimicifoetiside
synonym: "cimicifoetiside" EXACT [ChEBI:]
synonym: "cimicifoetisides" EXACT [ChEBI:]
is_a: CHEBI:37782
relationship: has_functional_parent CHEBI:37777

[Term]
id: CHEBI:37779
name: cimicifoetiside A
def: "A cimicifoetiside that has formula C37H58O10." []
synonym: "cimigenol 3-O-(2-O-acetyl-alpha-L-arabinopyranoside)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGLQSEIGKREACI-VYWUFNEXBI" EXACT 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" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEEGQLBLXWGMCY-HNGFUVDTBL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37781

[Term]
id: CHEBI:37572
name: alpha-L-arabinofuranoside
alt_id: CHEBI:10287
alt_id: CHEBI:22418
synonym: "alpha-L-arabinofuranosides" EXACT [ChEBI:]
synonym: "alpha-L-Arabinofuranoside" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03645 "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" EXACT [ChEBI:]
synonym: "beta-L-Arabinoside" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02761 "KEGG COMPOUND"
is_a: CHEBI:22601

[Term]
id: CHEBI:38315
name: beta-D-arabinoside
synonym: "beta-D-arabinosides" EXACT [ChEBI:]
is_a: CHEBI:22601

[Term]
id: CHEBI:28680
name: cytarabine
alt_id: CHEBI:40824
alt_id: CHEBI:4074
alt_id: CHEBI:151182
alt_id: CHEBI:23532
alt_id: CHEBI:177287
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" EXACT [ChemIDplus:]
synonym: "1-beta-D-Arabinofuranosylcytosine" EXACT [ChemIDplus:]
synonym: "Cytosine arabinoside" EXACT [KEGG COMPOUND:]
synonym: "Cytarabine" EXACT [KEGG COMPOUND:]
synonym: "Cytosine-1-beta-D-arabinofuranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHDGCWIWMRVCDJ-JEMZYTBMDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:89175 "Beilstein Registry Number"
xref: ChemIDplus:147-94-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02961 "KEGG COMPOUND"
xref: KEGG COMPOUND:147-94-4 "CAS Registry Number"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:22587
relationship: has_role CHEBI:35705
is_a: CHEBI:38315
is_a: CHEBI:26440
relationship: has_functional_parent CHEBI:16040

[Term]
id: CHEBI:45327
name: adenine arabinoside
alt_id: CHEBI:249095
alt_id: CHEBI:45323
alt_id: CHEBI:22250
def: "A purine nucleoside that has formula C10H13N5O4." []
synonym: "2-(6-AMINO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" EXACT [MSDchem:]
synonym: "Vidarabine" EXACT [ChemIDplus:]
synonym: "9-beta-D-arabinofuranosyl-9H-purin-6-amine" EXACT [IUPAC:]
synonym: "Spongoadenosine" EXACT [ChemIDplus:]
synonym: "9-beta-D-Arabinofuranosyladenine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIRDTQYFTABQOQ-SIXGEVGGDC" EXACT InChIKey [ChEBI:]
xref: MSDchem:RAB "MSDchem"
xref: Beilstein:624881 "Beilstein Registry Number"
xref: ChemIDplus:5536-17-4 "CAS Registry Number"
relationship: has_role CHEBI:25605
is_a: CHEBI:26394
relationship: has_functional_parent CHEBI:16708
is_a: CHEBI:38315

[Term]
id: CHEBI:9978
name: vidarabine monohydrate
is_a: CHEBI:45327

[Term]
id: CHEBI:45806
name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)thymine
is_a: CHEBI:38315
relationship: has_functional_parent CHEBI:17821
is_a: CHEBI:37143
is_a: CHEBI:26441

[Term]
id: CHEBI:45953
name: 1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)thymine
relationship: has_functional_parent CHEBI:17821
is_a: CHEBI:22600
is_a: CHEBI:26441
is_a: CHEBI:38315

[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
relationship: has_functional_parent CHEBI:16708
is_a: CHEBI:26394

[Term]
id: CHEBI:42701
name: 9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)guanine
is_a: CHEBI:26395
relationship: has_functional_parent CHEBI:16235
is_a: CHEBI:37143
is_a: CHEBI:38315

[Term]
id: CHEBI:41429
name: 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)cytosine
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:16040
is_a: CHEBI:38315
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:556440
name: 1-(3-O-phosphono-beta-D-arabinofuranosyl)uracil
alt_id: CHEBI:46271
is_a: CHEBI:22600
is_a: CHEBI:38315
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:26441

[Term]
id: CHEBI:46007
name: (2-O,3-C-methylene-5-O-phosphonoarabinofuranosyl)thymine
is_a: CHEBI:46733
is_a: CHEBI:22601
relationship: has_functional_parent CHEBI:17821
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
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:25098
name: lyxoside
synonym: "lyxoside" EXACT [ChEBI:]
synonym: "lyxosides" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02473 "KEGG COMPOUND"
is_a: CHEBI:25098

[Term]
id: CHEBI:44465
name: 1-(5-\{[3-(1H-benzimidazol-2-yl)propanoyl]amino\}-5-deoxy-alpha-L-lyxofuranosyl)cytosine
relationship: has_functional_parent CHEBI:16040
is_a: CHEBI:26440
is_a: CHEBI:25098
is_a: CHEBI:22715

[Term]
id: CHEBI:27350
name: xyloside
synonym: "xylosides" EXACT [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" EXACT [ChEBI:]
synonym: "beta-D-xyloside" EXACT [ChEBI:]
synonym: "beta-D-Xyloside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O5R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02337 "KEGG COMPOUND"
is_a: CHEBI:27350

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQKKDJWFQBNZBJ-MLYGIHNMBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09617 "KEGG COMPOUND"
xref: KEGG COMPOUND:65597-47-9 "CAS Registry Number"
is_a: CHEBI:27926
relationship: has_functional_parent CHEBI:15600

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTXBYCHDVZGXMF-JYRRQTMEDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03300 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15333
is_a: CHEBI:27926

[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:35313
name: hexoside
synonym: "hexoside" EXACT [ChEBI:]
synonym: "hexosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24111
name: fructoside
synonym: "fructoside" EXACT [ChEBI:]
synonym: "fructosides" EXACT [ChEBI:]
is_a: CHEBI:35313

[Term]
id: CHEBI:18260
name: alpha-D-aldosyl beta-D-fructoside
alt_id: CHEBI:22370
alt_id: CHEBI:12304
alt_id: CHEBI:10228
alt_id: CHEBI:12303
synonym: "alpha-D-aldosyl beta-D-fructosides" EXACT [ChEBI:]
synonym: "alpha-D-Aldosyl beta-D-fructoside" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-aldosyl beta-D-fructoside" EXACT [UniProt:]
xref: KEGG COMPOUND:C04219 "KEGG COMPOUND"
is_a: CHEBI:24111
is_a: CHEBI:24407

[Term]
id: CHEBI:10370
name: beta-D-fructofuranoside
is_a: CHEBI:24111

[Term]
id: CHEBI:24163
name: galactoside
synonym: "galactoside" EXACT [ChEBI:]
synonym: "galactosides" EXACT [ChEBI:]
is_a: CHEBI:35313

[Term]
id: CHEBI:19427
name: 2-O-(indol-3-ylacetyl)-myo-inositol galactoside
is_a: CHEBI:24163
is_a: CHEBI:24821
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:20961
name: D-galactoside
synonym: "D-galactoside" EXACT [ChEBI:]
synonym: "D-galactosides" EXACT [ChEBI:]
is_a: CHEBI:24163

[Term]
id: CHEBI:17391
name: 5-O-(indol-3-ylacetyl)-myo-inositol D-galactoside
alt_id: CHEBI:12095
alt_id: CHEBI:2105
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHFRZSJSHFOBOM-AJQUYQQFBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04695 "KEGG COMPOUND"
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: "beta-D-galactosides" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00602 "KEGG COMPOUND"
is_a: CHEBI:20961

[Term]
id: CHEBI:27887
name: 6-phospho-beta-D-galactoside
alt_id: CHEBI:20754
alt_id: CHEBI:13617
alt_id: CHEBI:2232
synonym: "6-phospho-beta-D-galactosides" EXACT [ChEBI:]
synonym: "a 6-phospho-beta-D-galactoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03847 "KEGG COMPOUND"
is_a: CHEBI:28034
is_a: CHEBI:37549
relationship: is_conjugate_acid_of CHEBI:58534

[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 beta-D-galactoside 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" EXACT [KEGG COMPOUND:]
synonym: "methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZUPSABSQBFCIOU-IBVRSMRABR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04698 "KEGG COMPOUND"
is_a: CHEBI:28034
is_a: CHEBI:35319

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSWUCBJNTODEKO-PKOGLCCJBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03502 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:5202
is_a: CHEBI:28034

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPUKWEQWGBDDQB-DTGCRPNFBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1359975 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12626 "KEGG COMPOUND"
is_a: CHEBI:28034
relationship: has_functional_parent CHEBI:28499

[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" EXACT [ChEBI:]
synonym: "a 6-acetyl-beta-D-galactoside" EXACT [UniProt:]
synonym: "6-Acetyl-beta-D-galactoside" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03773 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBSHTCWJMNLCFN-QMGXLNLGBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1428578 "Beilstein Registry Number"
is_a: CHEBI:28250

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUDNWQSXPROHLK-LEIZQOOTBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03502 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:5078
is_a: CHEBI:20961

[Term]
id: CHEBI:46953
name: alpha-D-galactoside
synonym: "alpha-D-galactosides" EXACT [ChEBI:]
is_a: CHEBI:20961

[Term]
id: CHEBI:55507
name: methyl alpha-D-galactopyranoside
def: "An alpha-D-galactopyranoside having a methyl substituent at the anomeric position." []
synonym: "alpha-methyl D-galactopyranoside" EXACT [ChEBI:]
synonym: "alpha-methylgalactoside" EXACT [ChEBI:]
synonym: "alpha-methyl D-galactoside" EXACT [ChEBI:]
synonym: "methyl alpha-D-galactopyranoside" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-PZRMXXKTBV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3290105 "PubMed citation"
xref: Beilstein:81570 "Beilstein Registry Number"
xref: ChemIDplus:3396-99-4 "CAS Registry Number"
xref: Gmelin:408560 "Gmelin Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTJYIQPAPFUOJH-DVZSQIAQDW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
is_a: CHEBI:53483

[Term]
id: CHEBI:24278
name: glucoside
synonym: "glucosides" EXACT [ChEBI:]
is_a: CHEBI:35313

[Term]
id: CHEBI:35436
name: D-glucoside
alt_id: CHEBI:21009
alt_id: CHEBI:4173
synonym: "D-glucosides" EXACT [ChEBI:]
synonym: "D-Glucoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01798 "KEGG COMPOUND"
is_a: CHEBI:24278

[Term]
id: CHEBI:22390
name: alpha-D-glucoside
synonym: "alpha-D-glucoside" EXACT [ChEBI:]
synonym: "alpha-D-glucosides" EXACT [ChEBI:]
is_a: CHEBI:35436

[Term]
id: CHEBI:37449
name: 2-deoxy-alpha-D-glucoside
alt_id: CHEBI:1085
alt_id: CHEBI:19562
synonym: "2-deoxy-alpha-D-glucosides" EXACT [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:]
xref: KEGG COMPOUND:C03573 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALVCNIYMNWSLKX-LXGUWJNJBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:80886 "Beilstein Registry Number"
is_a: CHEBI:37449

[Term]
id: CHEBI:15735
name: S-formylmycothiol
alt_id: CHEBI:8957
alt_id: CHEBI:22045
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" EXACT [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: "S-formylmycothiol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFPVMCRFDBEEHF-VTDJMZJPDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06718 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16768
is_a: CHEBI:37449

[Term]
id: CHEBI:16768
name: mycothiol
alt_id: CHEBI:14626
alt_id: CHEBI:7040
alt_id: CHEBI:25440
def: "A mycothiol that has formula C17H30N2O12S." []
synonym: "MSH" EXACT [ChEBI:]
synonym: "1-O-(2-[N-acetyl-L-cysteinyl]amido-2-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" EXACT [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" EXACT [IUPAC:]
synonym: "1-O-(2'-[N-acetyl-L-cysteinyl]amido-2'-deoxy-alpha-D-glucopyranosyl)-D-myo-inositol" EXACT [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" EXACT [IUPAC:]
synonym: "AcCys-GlcN-Ins" EXACT [ChEBI:]
synonym: "1-O-[2-[[(2R)-2-(acetylamino)-3-mercapto-1-oxopropyl]amino]-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" EXACT [ChEBI:]
synonym: "1-O-[2-(N-acetyl-L-cysteinamido)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-inositol" EXACT [IUBMB:]
synonym: "mycothiol" EXACT [UniProt:]
synonym: "Mycothiol" EXACT [KEGG COMPOUND:]
synonym: "1-D-myo-inositol-2-(N-acetyl-L-cysteinyl)amino-2-deoxy-alpha-D-glucopyranoside" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQBCDKMPXVYCGO-ZXVSWFQWDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06717 "KEGG COMPOUND"
xref: Beilstein:9308053 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:37449
is_a: CHEBI:25441

[Term]
id: CHEBI:52283
name: 1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside
def: "A 2-deoxy-alpha-D-glucoside that has formula C12H23NO10." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEPUIGACZYVUCD-LFIKJOHQBT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37449
relationship: has_functional_parent CHEBI:17268


[Term]
id: CHEBI:52285
name: 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside
def: "A 2-deoxy-alpha-D-glucoside that has formula C15H28N2O11S." []
synonym: "1D-myo-inositol 2-(L-cysteinyl)amido-2-deoxy-alpha-D-glucopyranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGXSCMBZZVXWGF-FOTNJYHQDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37449
relationship: has_functional_parent CHEBI:17268


[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" EXACT [SUBMITTER:]
synonym: "GlcNac-Ins" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRKTUVZZZRUSQR-KBVPBADHDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37449
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:52443
name: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate
def: "A myo-inositol monophosphate that has formula C14H26NO14P." []
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" EXACT [SUBMITTER:]
synonym: "(1R,2S,3S,4R,5R,6S)-3-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-2,4,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHTTVMDQGBOCME-ROZJBNFRDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37449
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:25446


[Term]
id: CHEBI:15751
name: ADP alpha-D-glucoside
alt_id: CHEBI:477448
alt_id: CHEBI:40615
alt_id: CHEBI:20846
alt_id: CHEBI:13230
alt_id: CHEBI:2349
def: "An alpha-D-glucoside that has formula C16H25N5O15P2." []
synonym: "Adenosine pyrophosphateglucose" EXACT [ChemIDplus:]
synonym: "Adenosine diphosphate glucose" EXACT [ChemIDplus:]
synonym: "adenosine 5'-[3-(alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADPG" EXACT [ChemIDplus:]
synonym: "ADP-glucose" EXACT [UniProt:]
synonym: "Adenosine diphosphoglucose" EXACT [KEGG COMPOUND:]
synonym: "ADPglucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFPZSXYXPSUOPY-WKJBWDRLDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-58-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00498 "KEGG COMPOUND"
is_a: CHEBI:17193
is_a: CHEBI:22390


[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
def: "2-Deoxy-D-streptamine glycosylated at the 4-oxygen with a 6-amino-alpha-D-glucosaminyl group." []
synonym: "Neamine" EXACT [KEGG COMPOUND:]
synonym: "4-O-(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)-2-deoxy-D-streptamine" EXACT [ChemIDplus:]
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" EXACT [KEGG COMPOUND:]
synonym: "neamine" EXACT [ChEMBL:]
synonym: "C12H26N4O6" 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](N)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYJXFKPQNSDJLI-HKEUSBCWBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3947-65-7 "CAS Registry Number"
xref: CiteXplore:20000576 "PubMed citation"
xref: KEGG COMPOUND:C01441 "KEGG COMPOUND"
xref: KEGG COMPOUND:3947-65-7 "CAS Registry Number"
xref: ChEMBL:17416529 "PubMed citation"
is_a: CHEBI:53628
is_a: CHEBI:47779

[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: "alpha-Methyl-D-glucoside" EXACT [ChemIDplus:]
synonym: "Methyl alpha-D-glucoside" EXACT [ChemIDplus:]
synonym: "alpha-Methyl D-glucose ether" EXACT [NIST Chemistry WebBook:]
synonym: "methyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Methylglucoside" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-ZFYZTMLRBX" EXACT InChIKey [ChEBI:]
xref: Gmelin:83829 "Gmelin Registry Number"
xref: ChemIDplus:97-30-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:97-30-3 "CAS Registry Number"
xref: MSDchem:GYP "MSDchem"
is_a: CHEBI:22390

[Term]
id: CHEBI:22798
name: beta-D-glucoside
synonym: "beta-D-glucoside" EXACT [ChEBI:]
synonym: "beta-D-glucosides" EXACT [ChEBI:]
is_a: CHEBI:35436

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZSDZJZIZBGBON-YRDUFCKGBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:85787 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04165 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15402
is_a: CHEBI:22798

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEKCEGQSIIQPAQ-IRBNZIFYBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10890 "KEGG COMPOUND"
xref: KEGG COMPOUND:7374-79-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:47
is_a: CHEBI:22798

[Term]
id: CHEBI:15411
name: (-)-menthyl beta-D-glucoside
alt_id: CHEBI:10781
alt_id: CHEBI:103
alt_id: CHEBI:18495
def: "A beta-D-glucoside that has formula C16H30O6." []
synonym: "(-)-menthyl O-beta-glucopyranoside" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(-)-menthyl O-beta-D-glucoside" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZSDZJZIZBGBON-NZZARTGWBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03962 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15409
is_a: CHEBI:22798

[Term]
id: CHEBI:20346
name: cinnamyl alcohol beta-D-glucoside
synonym: "cinnamyl alcohol beta-D-glucosides" EXACT [ChEBI:]
synonym: "cinnamyl alcohol beta-D-glucoside" EXACT [ChEBI:]
is_a: CHEBI:22798

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRVXJSNSTGEXDX-UXXRCYHCBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05855 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28386
is_a: CHEBI:20346

[Term]
id: CHEBI:16220
name: coniferin
alt_id: CHEBI:3857
alt_id: CHEBI:23370
alt_id: CHEBI:14015
alt_id: CHEBI:604430
def: "A cinnamyl alcohol beta-D-glucoside that has formula C16H22O8." []
synonym: "Coniferyl alcohol beta-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFLMUHDGSQZDOW-FAOXUISGBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:531-29-3 "CAS Registry Number"
xref: KEGG COMPOUND:531-29-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00761 "KEGG COMPOUND"
is_a: CHEBI:20346
relationship: has_functional_parent CHEBI:17745

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRCBYTZZZFFKEN-GVZUUFSYDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12625 "KEGG COMPOUND"
xref: KEGG COMPOUND:34232-17-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17574
relationship: is_conjugate_acid_of CHEBI:58577
is_a: CHEBI:22798

[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" EXACT [ChEBI:]
synonym: "an aryl beta-D-glucoside" EXACT [UniProt:]
synonym: "Aryl beta-D-glucoside" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03097 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33658
is_a: CHEBI:22798

[Term]
id: CHEBI:9380
name: syringin
alt_id: CHEBI:520351
def: "An aryl beta-D-glucoside that has formula C17H24O9." []
synonym: "Eleutheroside B" EXACT [ChemIDplus:]
synonym: "Lilacin" EXACT [ChemIDplus:]
synonym: "Syrigin" EXACT [ChemIDplus:]
synonym: "beta-Terpineol" EXACT [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" EXACT [ChemIDplus:]
synonym: "Methoxyconiferine" EXACT [ChemIDplus:]
synonym: "Syringoside" EXACT [ChemIDplus:]
synonym: "Syringenin" EXACT [ChemIDplus:]
synonym: "Ligustrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJVXKWHHAMZTBY-GCPOEHJPBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:118-34-3 "CAS Registry Number"
xref: KEGG COMPOUND:118-34-3 "CAS Registry Number"
xref: Beilstein:97166 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01533 "KEGG COMPOUND"
is_a: CHEBI:28749
relationship: has_functional_parent CHEBI:28813

[Term]
id: CHEBI:17814
name: salicin
alt_id: CHEBI:26591
alt_id: CHEBI:15058
alt_id: CHEBI:587421
alt_id: CHEBI:9002
alt_id: CHEBI:603034
alt_id: CHEBI:543229
def: "An aryl beta-D-glucoside that has formula C13H18O7." []
synonym: "2-(hydroxymethyl)phenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2(hydroxymethyl)phenyl-beta-D-glucopyranoside" EXACT [ChEBI:]
synonym: "Salicoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGFMICBWJRZIBI-UJPOAAIJBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01451 "KEGG COMPOUND"
xref: KEGG COMPOUND:138-52-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16464
is_a: CHEBI:28749

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSJKOMDYZYBBLV-QKBOXDOKDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06188 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17814
is_a: CHEBI:37549

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFEUICHQZGNOHD-RECXWPGBBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05376 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17574
is_a: CHEBI:22798

[Term]
id: CHEBI:17074
name: cycasin
alt_id: CHEBI:23441
alt_id: CHEBI:14043
alt_id: CHEBI:3986
def: "A beta-D-glucoside that has formula C8H16N2O7." []
synonym: "Methylazoxymethanol glucoside" EXACT [ChemIDplus:]
synonym: "Methylazoxymethyl-b-D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "(methyl-ONN-azoxy)methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glucosyloxyazoxymethane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHLRMABUJXBLCK-IRCVIWNGBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01418 "KEGG COMPOUND"
xref: KEGG COMPOUND:14901-08-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:29323
is_a: CHEBI:22798

[Term]
id: CHEBI:17989
name: daphnin
alt_id: CHEBI:4322
alt_id: CHEBI:14096
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" EXACT [ChEBI:]
synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-(beta-D-glucopyranosyloxy)-8-hydroxycoumarin" EXACT [IUPAC:]
synonym: "Daphnin" EXACT [KEGG COMPOUND:]
synonym: "7-beta-D-glucopyranosyloxy-8-hydroxy-2H-1-benzopyran-2-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOIXTKAYCMNVMY-PVOAASPHBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:486-55-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01421 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17313
is_a: CHEBI:22798

[Term]
id: CHEBI:16441
name: linamarin
alt_id: CHEBI:6470
alt_id: CHEBI:14512
alt_id: CHEBI:25043
def: "A beta-D-glucoside that has formula C10H17NO6." []
synonym: "2-(beta-D-glucopyranosyloxy)-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Linamarin" EXACT [KEGG COMPOUND:]
synonym: "1-cyano-1-methylethyl beta-D-glucoside" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLTCHMYAEJEXBT-ZEBDFXRSBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01594 "KEGG COMPOUND"
xref: KEGG COMPOUND:554-35-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15348
is_a: CHEBI:22798

[Term]
id: CHEBI:25150
name: prunasin
def: "A nitrile that has formula C14H17NO6." []
synonym: "(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "prunasin" EXACT [ChemIDplus:]
synonym: "mandelonitrile beta-D-glucoside" EXACT [ChEBI:]
synonym: "alpha-(beta-D-glucopyranosyloxy)benzeneacetonitrile" EXACT [ChemIDplus:]
synonym: "mandelonitrile beta-D-glucopyranoside" EXACT [ChEBI:]
synonym: "mandelonitrile glucoside" EXACT [ChemIDplus:]
synonym: "prulaurasin" EXACT [ChemIDplus:]
synonym: "D,L-mandelonitrile-beta-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKSZEJFBGODIJW-MXNNCRBYBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:9142960 "Beilstein Registry Number"
xref: ChemIDplus:138-53-4 "CAS Registry Number"
is_a: CHEBI:22798
relationship: has_role CHEBI:23436
is_a: CHEBI:18379
relationship: has_functional_parent CHEBI:16910

[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" EXACT [ChEBI:]
synonym: "L-prunasin" EXACT [ChemIDplus:]
synonym: "(S)-Mandelonitrile beta-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKSZEJFBGODIJW-YOVYLDAJBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:91508 "Beilstein Registry Number"
xref: ChemIDplus:99-19-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04273 "KEGG COMPOUND"
is_a: CHEBI:25150

[Term]
id: CHEBI:27826
name: (S)-4-hydroxymandelonitrile beta-D-glucoside
alt_id: CHEBI:4475
alt_id: CHEBI:407
alt_id: CHEBI:18760
alt_id: CHEBI:11051
def: "A cyanogenic glucoside from the fruit of young Sorghum vulgare." []
synonym: "(alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" EXACT [ChemIDplus:]
synonym: "(2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT [ChemIDplus:]
synonym: "(S)-4-Hydroxymandelonitrile beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Dhurrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVLTYOJHPBMILU-YOVYLDAJBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:92611 "Beilstein Registry Number"
xref: KEGG COMPOUND:499-20-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05143 "KEGG COMPOUND"
xref: ChemIDplus:499-20-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27761

[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" EXACT [ChemIDplus:]
synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)benzene-acetonitrile" EXACT [ChemIDplus:]
synonym: "(R)-(beta-D-glucopyranosyloxy)phenylacetonitrile" EXACT [ChemIDplus:]
synonym: "(R)-prunasin" EXACT [UniProt:]
synonym: "(R)-Prunasin" EXACT [KEGG COMPOUND:]
synonym: "(R)-mandelonitrile beta-D-glucoside" EXACT [ChEBI:]
synonym: "(2R)-(beta-D-glucopyranosyloxy)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-mandelonitrile beta-D-glucopyranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKSZEJFBGODIJW-GMDXDWKABY" EXACT InChIKey [ChEBI:]
xref: Beilstein:91509 "Beilstein Registry Number"
xref: KEGG COMPOUND:99-18-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00844 "KEGG COMPOUND"
xref: ChemIDplus:99-18-3 "CAS Registry Number"
is_a: CHEBI:25150

[Term]
id: CHEBI:16267
name: (R)-4-hydroxymandelonitrile beta-D-glucoside
alt_id: CHEBI:9418
alt_id: CHEBI:543531
alt_id: CHEBI:26862
alt_id: CHEBI:15207
synonym: "(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile" EXACT [ChemIDplus:]
synonym: "(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-p-hydroxymandelonitrile-D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "Taxiphyllin" EXACT [KEGG COMPOUND:]
synonym: "taxiphyllin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVLTYOJHPBMILU-GMDXDWKABY" EXACT InChIKey [ChEBI:]
xref: Beilstein:92612 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01855 "KEGG COMPOUND"
xref: KEGG COMPOUND:21401-21-8 "CAS Registry Number"
xref: ChemIDplus:21401-21-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17396

[Term]
id: CHEBI:16065
name: scopolin
alt_id: CHEBI:26612
alt_id: CHEBI:9058
alt_id: CHEBI:473265
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGTCGCCQZOUMJJ-YMILTQATBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:531-44-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01527 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17488
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" EXACT [ChEBI:]
synonym: "Sterol 3-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "sterol 3-beta-D-glucoside" EXACT [ChEBI:]
xref: KEGG COMPOUND:C03641 "KEGG COMPOUND"
is_a: CHEBI:22798

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKZPNGBJJJZJMI-GBLVNJONBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:66840 "Beilstein Registry Number"
is_a: CHEBI:37424
relationship: has_functional_parent CHEBI:16933

[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" EXACT [ChemIDplus:]
synonym: "Cholesteryl glucoside" EXACT [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-yl D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "cholest-5-en-3beta-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholesteryl-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "cholesteryl-beta-D-glucoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSMCJUNYLQOAIM-UQBZCTSOBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26671-80-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03855 "KEGG COMPOUND"
is_a: CHEBI:37424
relationship: has_functional_parent CHEBI:16113

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNEIIZNXGCIAAL-TXUJEBAWBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:99976 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04716 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15578
is_a: CHEBI:37424

[Term]
id: CHEBI:17379
name: isovitexin 2''-O-beta-D-glucoside
alt_id: CHEBI:24931
alt_id: CHEBI:6071
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQTTXGQDIROLTQ-FLJXCGGLBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04199 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:18330


[Term]
id: CHEBI:16631
name: vitexin 2''-O-beta-D-glucoside
alt_id: CHEBI:15316
alt_id: CHEBI:10013
alt_id: CHEBI:27309
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" EXACT [KEGG COMPOUND:]
synonym: "Vitexin 2''-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Flavosativaside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYTOTHFWELWOCG-OAFKVUNRBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:61360-94-9 "CAS Registry Number"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:16954


[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" EXACT [ChEBI:]
synonym: "4-oxo-2-phenyl-4H-chromen-3-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "a flavonol 3-O-(6-O-malonyl-beta-D-glucoside)" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04385 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:5078
relationship: is_conjugate_acid_of CHEBI:58034

[Term]
id: CHEBI:28299
name: quercetin 3-O-beta-D-glucoside
alt_id: CHEBI:8702
alt_id: CHEBI:26478
def: "A beta-D-glucoside that has formula C21H20O12." []
synonym: "3,3',4',5,7-Pentahydroxyflavone 3-beta-D-glucofuranoside" EXACT [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucofuranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoquercitroside" EXACT [ChemIDplus:]
synonym: "Quercetin 3-O-glucoside" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one" EXACT [KEGG COMPOUND:]
synonym: "Isoquercitrin" EXACT [KEGG COMPOUND:]
synonym: "Isotrifoliin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPJZLUXFQFQYAI-GNPVFZCLBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21637-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:21637-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05623 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:16243

[Term]
id: CHEBI:28529
name: quercetin 7-O-beta-D-glucoside
alt_id: CHEBI:8704
alt_id: CHEBI:517126
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" EXACT [ChemIDplus:]
synonym: "2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quercimeritrin" EXACT [ChEBI:]
synonym: "Quercimeritroside" EXACT [ChemIDplus:]
synonym: "Quercetin 7-O-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBFYUPYFXSSMNV-HMGRVEAOBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:491-50-9 "CAS Registry Number"
xref: KEGG COMPOUND:491-50-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03430 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:16243

[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" EXACT [ChemIDplus:]
synonym: "5,7,4'-trihydroxyflavone 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" EXACT [ChEBI:]
synonym: "apigenin 7-O-[beta-D-apiosyl-(1->2)-beta-D-glucoside]" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Apiin" EXACT [KEGG COMPOUND:]
synonym: "Apioside" EXACT [KEGG COMPOUND:]
synonym: "7-O-(beta-D-apiofuranosyl-1,2-beta-D-glucosyl)-5,7,4'-trihydroxyflavone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTDLXWMIWOECHG-YRCFQSNFBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04858 "KEGG COMPOUND"
xref: KEGG COMPOUND:26544-34-3 "CAS Registry Number"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:18388
is_a: CHEBI:38686

[Term]
id: CHEBI:16778
name: apigenin 7-O-beta-D-glucoside
alt_id: CHEBI:20780
alt_id: CHEBI:12252
alt_id: CHEBI:583751
alt_id: CHEBI:2282
alt_id: CHEBI:583194
alt_id: CHEBI:563636
alt_id: CHEBI:582067
alt_id: CHEBI:545924
def: "A beta-D-glucoside that has formula C21H20O10." []
synonym: "Cosmosioside" EXACT [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" EXACT [ChEBI:]
synonym: "7-O-beta-D-glucosyl-5,7,4'-trihydroxyflavone" EXACT [UniProt:]
synonym: "7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" EXACT [KEGG COMPOUND:]
synonym: "7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "Apigetrin" EXACT [KEGG COMPOUND:]
synonym: "Cosmetin" EXACT [KEGG COMPOUND:]
synonym: "Cosmosiin" EXACT [KEGG COMPOUND:]
synonym: "Apigenin 7-O-glucoside" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMOUJOKENFFTPU-QNDFHXLGBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:578-74-5 "CAS Registry Number"
xref: KEGG COMPOUND:578-74-5 "CAS Registry Number"
xref: KEGG COMPOUND:C04608 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_role CHEBI:35475
relationship: has_functional_parent CHEBI:18388

[Term]
id: CHEBI:16816
name: flavonol 3-O-beta-D-glucoside
alt_id: CHEBI:5085
alt_id: CHEBI:13640
alt_id: CHEBI:15921
alt_id: CHEBI:5080
alt_id: CHEBI:24046
alt_id: CHEBI:14265
alt_id: CHEBI:24051
alt_id: CHEBI:14264
synonym: "flavonol 3-O-beta-D-glucosides" EXACT [ChEBI:]
synonym: "Flavonol 3-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "a flavonol 3-O-beta-D-glucoside" EXACT [UniProt:]
synonym: "Flavonol 3-O-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Flavonol 3-O-D-glycoside" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03946 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:5078

[Term]
id: CHEBI:27514
name: genistein 7-O-beta-D-glucoside
alt_id: CHEBI:5303
alt_id: CHEBI:584885
alt_id: CHEBI:24205
alt_id: CHEBI:545834
def: "A beta-D-glucoside that has formula C21H20O10." []
synonym: "4',5,7-trihydroxyisoflavone 7-D-glucoside" EXACT [ChemIDplus:]
synonym: "Genistein 7-glucoside" EXACT [ChEBI:]
synonym: "Genistoside" EXACT [ChemIDplus:]
synonym: "Genisteol 7-monoglucoside" EXACT [ChemIDplus:]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Genistine" EXACT [ChemIDplus:]
synonym: "Genistein 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Genistin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCOLJUOHXJRHDI-CMWLGVBABE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:529-59-9 "CAS Registry Number"
xref: KEGG COMPOUND:C09126 "KEGG COMPOUND"
xref: KEGG COMPOUND:529-59-9 "CAS Registry Number"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:28088

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H18O16S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGZJAQZQOABSPV-YFXNMXJLDV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:27514
relationship: is_conjugate_base_of CHEBI:55457

[Term]
id: CHEBI:18174
name: 7-hydroxyisoflavone 7-O-beta-D-glucoside
alt_id: CHEBI:6014
alt_id: CHEBI:14468
alt_id: CHEBI:24893
synonym: "Isoflavone 7-O-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "isoflavone 7-O-beta-D-glucoside" EXACT [UniProt:]
synonym: "CC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccccc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C22H22O7/c1-2-16-19(24)20(25)21(26)22(29-16)28-13-8-9-14-17(10-13)27-11-15(18(14)23)12-6-4-3-5-7-12/h3-11,16,19-22,24-26H,2H2,1H3/t16-,19-,20+,21-,22-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDPKUWDYYKTONP-RECXWPGBBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04074 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:12256

[Term]
id: CHEBI:27994
name: luteolin 7-O-beta-D-glucoside
alt_id: CHEBI:6582
alt_id: CHEBI:493082
alt_id: CHEBI:29061
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" EXACT [ChemIDplus:]
synonym: "Cinaroside" EXACT [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" EXACT [ChEBI:]
synonym: "7-Glucosylluteolin" EXACT [ChemIDplus:]
synonym: "Luteolin-7-glucoside" EXACT [ChemIDplus:]
synonym: "Luteolin 7-monoglucoside" EXACT [ChemIDplus:]
synonym: "Luteolin 7-glucoside" EXACT [ChemIDplus:]
synonym: "Luteoloside" EXACT [ChemIDplus:]
synonym: "7-Glucoluteolin" EXACT [ChemIDplus:]
synonym: "Cynaroside" EXACT [ChemIDplus:]
synonym: "Luteolin 7-O-glucoside" EXACT [KEGG COMPOUND:]
synonym: "7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEFNSGRTCBGNAN-QNDFHXLGBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5373-11-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03951 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:15864

[Term]
id: CHEBI:25963
name: phenanthryl beta-D-glucopyranoside
synonym: "phenanthryl beta-D-glucopyranoside" EXACT [ChEBI:]
synonym: "phenanthryl beta-D-glucopyranosides" EXACT [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:25961

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYTFSXYZAYHCOC-OUUBHVDSBE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25963
relationship: has_functional_parent CHEBI:27528

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZPVCCLYHPVIAO-NUABRCLCBG" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0547 "UM-BBD compID"
is_a: CHEBI:25963
relationship: has_functional_parent CHEBI:37452

[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" EXACT [ChEBI:]
synonym: "C20H20O6" RELATED FORMULA [UM-BBD:]
synonym: "OC[C@H]1O[C@@H](Oc2cc3ccccc3c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZKDYWXQSYKUST-OUUBHVDSBR" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0496 "UM-BBD compID"
is_a: CHEBI:25963
relationship: has_functional_parent CHEBI:28820

[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" EXACT [UM-BBD:]
synonym: "9-phenanthryl-beta-D-glucuronoside" EXACT [ChEBI:]
synonym: "9-phenanthryl-beta-D-glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVADHOLYTSDFGC-ZJQJIGHTDN" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0531 "UM-BBD compID"
is_a: CHEBI:15341
is_a: CHEBI:25963
relationship: has_functional_parent CHEBI:28820

[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" EXACT [ChEBI:]
synonym: "beta,beta'-dihydroxyisopropyl beta-D-glucopyranoside" EXACT [ChEBI:]
synonym: "glycerol 2-O-beta-D-glucoside" EXACT [ChEBI:]
synonym: "1,3-dihydroxypropan-2-yl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(beta-D-Glucosyl)-sn-glycerol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQTKXCPRNZDOJU-SYHAXYEDBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1345041 "Beilstein Registry Number"
xref: Beilstein:84013 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11546 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:17382
name: 5'-O-beta-D-glucosylpyridoxine
alt_id: CHEBI:12054
alt_id: CHEBI:20490
alt_id: CHEBI:1968
def: "A beta-D-glucoside that has formula C14H21NO8." []
synonym: "5'-O-(beta-D-glucopyranosyl)pyridoxine" EXACT [ChemIDplus:]
synonym: "pyridoxine beta-glucoside" EXACT [ChemIDplus:]
synonym: "pyridoxine-5'-beta-D-glucoside" EXACT [ChemIDplus:]
synonym: "5'-pyridoxine glucoside" EXACT [ChemIDplus:]
synonym: "beta-D-glucopyranoside pyridoxol" EXACT [ChemIDplus:]
synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-O-(glucopyranosyl)pyridoxine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDLTWTOQCHCLSZ-RGCYKPLRBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1499713 "Beilstein Registry Number"
xref: ChemIDplus:26545-80-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03996 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16709
is_a: CHEBI:22798

[Term]
id: CHEBI:18305
name: hydroquinone O-beta-D-glucopyranoside
alt_id: CHEBI:495949
alt_id: CHEBI:14417
alt_id: CHEBI:2806
def: "A beta-D-glucoside that has formula C12H16O7." []
synonym: "p-hydroxyphenyl beta-D-glucoside" EXACT [ChemIDplus:]
synonym: "p-hydroxyphenyl beta-D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "4-hydroxyphenyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ursin" EXACT [KEGG COMPOUND:]
synonym: "Uvasol" EXACT [KEGG COMPOUND:]
synonym: "Arbutin" EXACT [KEGG COMPOUND:]
synonym: "Hydroquinone-O-beta-D-glucopyranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJRNKVDFDLYUGJ-RMPHRYRLBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:89673 "Beilstein Registry Number"
xref: ChemIDplus:497-76-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06186 "KEGG COMPOUND"
xref: KEGG COMPOUND:497-76-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17594
is_a: CHEBI:22798

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBHYCDOVYMVLEN-JUXNPGMDDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06187 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18305
relationship: has_functional_parent CHEBI:4170
relationship: has_functional_parent CHEBI:14314
is_a: CHEBI:22798

[Term]
id: CHEBI:21948
name: O-beta-D-glucosyldihydrozeatin
relationship: has_functional_parent CHEBI:17874
is_a: CHEBI:22798

[Term]
id: CHEBI:38644
name: O-beta-D-glucosylzeatins
relationship: has_functional_parent CHEBI:15333
is_a: CHEBI:22798

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUPDCCPAOMDMPT-HMSNCWNXDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1231100 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03423 "KEGG COMPOUND"
is_a: CHEBI:38646

[Term]
id: CHEBI:29043
name: O-beta-D-glucosyl-cis-zeatin
alt_id: CHEBI:21946
alt_id: CHEBI:12704
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUPDCCPAOMDMPT-LXFSBZLZDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6540777 "Beilstein Registry Number"
is_a: CHEBI:38646

[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''-malonylglucoside)" EXACT [KEGG COMPOUND:]
synonym: "luteolin 7-O-(6-malonyl-beta-D-glucoside)" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNDGJCZQVKFBPI-FDCCLYQSDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:98767-38-5 "CAS Registry Number"
xref: KEGG COMPOUND:C10103 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15864
is_a: CHEBI:22798

[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" EXACT [ChEBI:]
synonym: "a flavanone 7-O-beta-D-glucoside" EXACT [UniProt:]
synonym: "C6H11O6R" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:34483
is_a: CHEBI:22798

[Term]
id: CHEBI:27590
name: 7-hydroxyflavanone 7-O-beta-D-glucoside
alt_id: CHEBI:24037
alt_id: CHEBI:5071
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" EXACT [KEGG COMPOUND:]
synonym: "Flavanone 7-O-beta-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMCYOSTTZQBAP-UZQFATADBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:62375 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04007 "KEGG COMPOUND"
is_a: CHEBI:13637

[Term]
id: CHEBI:28327
name: naringenin 7-O-beta-D-glucoside
alt_id: CHEBI:565046
alt_id: CHEBI:545798
alt_id: CHEBI:7484
alt_id: CHEBI:581155
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" EXACT [ChemIDplus:]
synonym: "Prunin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLIKSSGEMUFQOK-SFTVRKLSBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:66743 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09099 "KEGG COMPOUND"
xref: KEGG COMPOUND:529-55-5 "CAS Registry Number"
xref: ChemIDplus:529-55-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17846
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" EXACT [ChEBI:]
synonym: "C12H21O10R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:13637

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADSYMQORONDIDD-ZJHVPRRPBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8661664 "Beilstein Registry Number"
xref: KEGG COMPOUND:31712-49-9 "CAS Registry Number"
xref: ChemIDplus:31712-49-9 "CAS Registry Number"
xref: KEGG COMPOUND:C16422 "KEGG COMPOUND"
is_a: CHEBI:13637
relationship: has_functional_parent CHEBI:28230

[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: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: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," EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZRKNNXRNBTODR-LDHCLACEBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08324 "KEGG COMPOUND"
xref: KEGG COMPOUND:81861-72-5 "CAS Registry Number"
is_a: CHEBI:22798
is_a: CHEBI:26921

[Term]
id: CHEBI:2375
name: (-)-syringaresinol O,O'-bis(beta-D-glucoside)
alt_id: CHEBI:546547
def: "A beta-D-glucoside that has formula C34H46O18." []
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" EXACT [KEGG COMPOUND:]
synonym: "(-)-Syringaresinol di-beta-D-glucoside" EXACT [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: "C34H46O18" 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@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFDULTAFAQRACT-NYYYOYJKBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:66791-77-3 "CAS Registry Number"
xref: KEGG COMPOUND:C10543 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:49212
is_a: CHEBI:22798

[Term]
id: CHEBI:42202
name: daidzein 7-O-beta-D-glucoside
alt_id: CHEBI:545821
alt_id: CHEBI:590565
alt_id: CHEBI:604130
alt_id: CHEBI:42197
alt_id: CHEBI:4307
def: "A beta-D-glucoside that has formula C21H20O9." []
synonym: "DAIDZIN" EXACT [MSDchem:]
synonym: "Daidzin" EXACT [KEGG COMPOUND:]
synonym: "7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYQZWONCHDNPDP-QNDFHXLGBS" EXACT InChIKey [ChEBI:]
xref: MSDchem:DZN "MSDchem"
xref: Beilstein:59741 "Beilstein Registry Number"
xref: KEGG COMPOUND:552-66-9 "CAS Registry Number"
xref: KEGG COMPOUND:C10216 "KEGG COMPOUND"
xref: ChemIDplus:552-66-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28197
is_a: CHEBI:22798

[Term]
id: CHEBI:7775
name: ononin
alt_id: CHEBI:565018
alt_id: CHEBI:563002
def: "A beta-D-glucoside that has formula C22H22O9." []
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" EXACT [ChemIDplus:]
synonym: "C22H22O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGJLSBDCWOSMHL-MIUGBVLSBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:63067 "Beilstein Registry Number"
xref: ChemIDplus:486-62-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10509 "KEGG COMPOUND"
xref: KEGG COMPOUND:486-62-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18088
is_a: CHEBI:22798

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCYNGTTVQNJTCV-KFWOGKQRBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:34482-51-4 "CAS Registry Number"
xref: KEGG COMPOUND:C09330 "KEGG COMPOUND"
is_a: CHEBI:24921
is_a: CHEBI:22798

[Term]
id: CHEBI:18106
name: deacetylipecoside
alt_id: CHEBI:4337
alt_id: CHEBI:23565
alt_id: CHEBI:14101
def: "An isoquinoline alkaloid that has formula C25H33NO11." []
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: "deacetylipecoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTAVTRZTGFLKSC-MDXCLUIBBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07307 "KEGG COMPOUND"
is_a: CHEBI:24921
is_a: CHEBI:22798


[Term]
id: CHEBI:17286
name: deacetylisoipecoside
alt_id: CHEBI:23566
alt_id: CHEBI:14102
alt_id: CHEBI:4338
def: "An isoquinoline alkaloid that has formula C25H33NO11." []
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 [UniProt:]
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](C)[C@@H](O)[C@H](O)[C@H]3O)[C@]2([H])C=C)C(=O)OC)NCCc2cc(O)c(O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C25H33NO10/c1-4-13-15(8-17-14-9-19(28)18(27)7-12(14)5-6-26-17)16(23(32)33-3)10-34-24(13)36-25-22(31)21(30)20(29)11(2)35-25/h4,7,9-11,13,15,17,20-22,24-31H,1,5-6,8H2,2-3H3/t11-,13-,15+,17+,20-,21+,22-,24+,25+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJFXVIDFEPLBCJ-VDYPWFQMBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07304 "KEGG COMPOUND"
is_a: CHEBI:24921
is_a: CHEBI:22798


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVARCVCWNFACQC-RKQHYHRCBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08481 "KEGG COMPOUND"
xref: KEGG COMPOUND:487-60-5 "CAS Registry Number"
is_a: CHEBI:24821
is_a: CHEBI:22798

[Term]
id: CHEBI:4911
name: etoposide
alt_id: CHEBI:168607
def: "A beta-D-glucoside that has formula C29H32O13." []
synonym: "4-demethylepipodophyllotoxin beta-D-ethylideneglucoside" EXACT [ChemIDplus:]
synonym: "trans-Etoposide" EXACT [DrugBank:]
synonym: "Eposin" EXACT BRAND_NAME [DrugBank:]
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: "(-)-etoposide" EXACT [DrugBank:]
synonym: "Etopophos" EXACT BRAND_NAME [DrugBank:]
synonym: "Toposar" EXACT BRAND_NAME [DrugBank:]
synonym: "Lastet" EXACT BRAND_NAME [DrugBank:]
synonym: "Vepesid" EXACT BRAND_NAME [DrugBank:]
synonym: "VP-16" EXACT [KEGG COMPOUND:]
synonym: "etoposidum" EXACT INN [ChemIDplus:]
synonym: "4'-Demethylepipodophyllotoxin 9-(4,6-O-(R)-ethylidene-beta-D-glucopyranoside)" EXACT [ChemIDplus:]
synonym: "Etoposido" EXACT INN [ChemIDplus:]
synonym: "Etoposide" EXACT [KEGG COMPOUND:]
synonym: "etoposide" 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" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJJPUSNTGOMMGY-MRVIYFEKBZ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00773 "DrugBank"
xref: ChemIDplus:33419-42-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01576 "KEGG COMPOUND"
xref: KEGG COMPOUND:33419-42-0 "CAS Registry Number"
xref: KEGG DRUG:D00125 "KEGG DRUG"
xref: Patent:US3524844 "Patent"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:50305

[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: "a flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [UniProt:]
synonym: "flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosides" EXACT [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" EXACT SMILES [ChEBI:]
xref: SUBMITTER:C15581 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:5078

[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" EXACT [ChEBI:]
synonym: "a flavonol 3-O-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: SUBMITTER:C15582 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:5078

[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" EXACT SMILES [ChEBI:]
xref: SUBMITTER:C15580 "KEGG COMPOUND"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:5078
relationship: is_conjugate_acid_of CHEBI:58883

[Term]
id: CHEBI:52268
name: flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]
synonym: "a flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:22798
is_a: CHEBI:28802

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFLDSGWMOQHQIG-WRICPQPIBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:370883-67-3 "CAS Registry Number"
xref: Beilstein:9037372 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12636 "KEGG COMPOUND"
is_a: CHEBI:52268
relationship: has_functional_parent CHEBI:28499

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYVGMGQCZKBVDT-OWVAZHOYBR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10771133 "PubMed citation"
xref: CiteXplore:9540973 "PubMed citation"
xref: Beilstein:1268871 "Beilstein Registry Number"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:27510

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMHJCSAICLADIN-WYWSWGBSBU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12509521 "PubMed citation"
xref: KEGG COMPOUND:C17055 "KEGG COMPOUND"
xref: ChemIDplus:138-55-6 "CAS Registry Number"
xref: Beilstein:37745 "Beilstein Registry Number"
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:53177

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGZJAQZQOABSPV-ILPHBJSBDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
is_a: CHEBI:22798
relationship: is_conjugate_acid_of CHEBI:55452

[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" EXACT [ChEBI:]
synonym: "C11H19O10R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22798
relationship: has_functional_parent CHEBI:18220

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJLPKVDNSOPLGF-MIKDDSNXBP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULXZEHJMDRZZBI-FGJWSUPPBO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55464

[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" EXACT [DrugBank:]
synonym: "1-O-Methyl-beta-D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "beta-d-Methylglucopyranoside" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Methylglucoside" EXACT [ChemIDplus:]
synonym: "methyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Beta-methyl-d-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVAGTYPODGVJG-XUUWZHRGBP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:709-50-2 "CAS Registry Number"
xref: Gmelin:408559 "Gmelin Registry Number"
xref: DrugBank:DB01642 "DrugBank"
xref: Beilstein:81567 "Beilstein Registry Number"
xref: ChemIDplus:709-50-2 "CAS Registry Number"
is_a: CHEBI:22798

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJBCWBWOULRKGL-OKFUDBSCBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112172-82-4 "CAS Registry Number"
is_a: CHEBI:35436
relationship: has_functional_parent CHEBI:16688

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKLNVEONUQARCW-LVDJFDNFDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
is_a: CHEBI:19555

[Term]
id: CHEBI:25169
name: mannoside
synonym: "mannoside" EXACT [ChEBI:]
synonym: "mannosides" EXACT [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" EXACT [ChEBI:]
synonym: "alpha-D-Mannoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02603 "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" EXACT [ChEBI:]
synonym: "beta-D-Mannoside" EXACT [KEGG COMPOUND:]
synonym: "C6H11O6R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02478 "KEGG COMPOUND"
is_a: CHEBI:25169

[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:35314
name: glycosiduronic acid
synonym: "glycosiduronic acid" EXACT [ChEBI:]
synonym: "glycosiduronic acids" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24177
name: galactosiduronic acid
synonym: "galactosiduronic acids" EXACT [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:]
xref: KEGG COMPOUND:C02579 "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" EXACT [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Galacturonide)n" EXACT [KEGG COMPOUND:]
synonym: "HO(C6H8O6)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03816 "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" EXACT [ChEBI:]
synonym: "glucosiduronic acids" EXACT [ChEBI:]
is_a: CHEBI:35314

[Term]
id: CHEBI:52773
name: alpha-D-glucosiduronic acid
alt_id: CHEBI:22396
alt_id: CHEBI:10253
alt_id: CHEBI:13777
def: "A glucosiduronic acid in which the glucuronic moiety has alpha-D stereochemistry." []
synonym: "alpha-D-glucuronosides" EXACT [ChEBI:]
synonym: "alpha-D-Glucuronoside" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-glucuronoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C06370 "KEGG COMPOUND"
is_a: CHEBI:24302

[Term]
id: CHEBI:15341
name: beta-D-glucosiduronic acid
alt_id: CHEBI:22803
alt_id: CHEBI:13701
alt_id: CHEBI:10404
synonym: "beta-D-glucosiduronic acids" EXACT [ChEBI:]
synonym: "beta-D-glucuronosides" EXACT [ChEBI:]
synonym: "acceptor beta-D-glucuronoside" EXACT [UniProt:]
synonym: "beta-D-Glucuronoside" EXACT [KEGG COMPOUND:]
synonym: "Glucuronide" EXACT [KEGG COMPOUND:]
synonym: "Acceptor beta-D-glucuronoside" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Glucuronide" EXACT [KEGG COMPOUND:]
synonym: "C6H9O7R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03033 "KEGG COMPOUND"
is_a: CHEBI:24302

[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" EXACT [ChEBI:]
synonym: "7-Hydroxycoumarin glucuronide" EXACT [ChemIDplus:]
synonym: "2-Oxo-2H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" EXACT [ChemIDplus:]
synonym: "C15H14O9" RELATED FORMULA [ChemIDplus:]
synonym: "O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1ccc2ccc(=O)oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRYLPCLGPXGILY-OGNAEYMEDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:48507 "Beilstein Registry Number"
xref: ChemIDplus:66695-14-5 "CAS Registry Number"
is_a: CHEBI:15341
relationship: has_functional_parent CHEBI:27510

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H38NO7/h37H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKFQQYJAYUAYES-WKQMCFODDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15341

[Term]
id: CHEBI:32636
name: acetaminophen O-beta-D-glucosiduronic acid
alt_id: CHEBI:586423
def: "A beta-D-glucosiduronic acid that has formula C14H17NO8." []
synonym: "Acetaminophen glucuronide" EXACT [ChemIDplus:]
synonym: "Paracetamol glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPROLSVTVHAQLE-KLUQGPSZDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16110-10-4 "CAS Registry Number"
is_a: CHEBI:15341

[Term]
id: CHEBI:37658
name: oleanolic acid 3-O-beta-D-glucosiduronic acid
alt_id: CHEBI:7740
alt_id: CHEBI:25662
alt_id: CHEBI:564117
def: "A beta-D-glucosiduronic acid that has formula C36H56O9." []
synonym: "3-O-(beta-D-Glucopyranuronosyl)oleanolic acid" EXACT [ChemIDplus:]
synonym: "Momordin Ib" EXACT [ChemIDplus:]
synonym: "Polysciasaponin P7" EXACT [ChemIDplus:]
synonym: "Silphioside F" EXACT [ChemIDplus:]
synonym: "28-hydroxy-28-oxoolean-12-en-3beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oleanolic acid 3-O-glucuronide" EXACT [ChEBI:]
synonym: "Glycoside St-E" EXACT [ChemIDplus:]
synonym: "Calenduloside E" EXACT [ChemIDplus:]
synonym: "Oleanoic acid 3-O-glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUCHKMAZAWJNBJ-CQSCEMNADR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08964 "KEGG COMPOUND"
xref: KEGG COMPOUND:26020-14-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:37659
is_a: CHEBI:15341

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49,51H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLFGQBKWRYLUAQ-ROSFIILNDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08952 "KEGG COMPOUND"
xref: KEGG COMPOUND:110064-53-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:5580
is_a: CHEBI:24302
is_a: CHEBI:26548

[Term]
id: CHEBI:25091
name: luteolin glucosiduronic acid
synonym: "luteolin glucuronosides" EXACT [ChEBI:]
synonym: "luteolin glucosiduronic acids" EXACT [ChEBI:]
synonym: "luteolin glucosiduronic acid" EXACT [ChEBI:]
is_a: CHEBI:24302
relationship: has_functional_parent CHEBI:15864

[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]" EXACT [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" EXACT [ChEBI:]
synonym: "Luteolin 7-O-beta-D-diglucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36,38H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUGIACRENOQGMV-VMUHNISZDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12632 "KEGG COMPOUND"
is_a: CHEBI:25091

[Term]
id: CHEBI:18128
name: luteolin 7-O-beta-D-glucosiduronic acid
alt_id: CHEBI:25090
alt_id: CHEBI:14538
alt_id: CHEBI:6583
alt_id: CHEBI:565483
alt_id: CHEBI:14540
def: "A luteolin glucosiduronic acid that has formula C21H18O12." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSUOKLTVXQRUSG-ANMQLBHIDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03515 "KEGG COMPOUND"

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" EXACT [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 [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@@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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C33H34O23/c34-11-7-14(8-1-4-13(12(35)5-8)52-31-22(42)16(36)18(38)24(53-31)28(44)45)51-15-6-9(2-3-10(11)15)50-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47/h1-7,16-27,31-33,35-43H,(H,44,45)(H,46,47)(H,48,49)/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1/f/h44,46,48H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBDSOHDUKJOHQQ-SRHMRFFKDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04900 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58678
is_a: CHEBI:25091

[Term]
id: CHEBI:26763
name: steroid glucosiduronic acid
synonym: "steroid glucosiduronic acid" EXACT [ChEBI:]
synonym: "steroid glucosiduronic acids" EXACT [ChEBI:]
is_a: CHEBI:24302

[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 steroid glucosiduronic acid that has formula C32H45NO13." []
synonym: "17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucuronide" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "17alpha-(N-acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHYDXVJSMVVTCR-PIWJLRNTDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04806 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17160

is_a: CHEBI:26763

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLCPFVIBUZJITJ-JVYJQOGXDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05010009 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11131 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28955
is_a: CHEBI:26763

[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" EXACT [ChemIDplus:]
synonym: "2-methoxyestrone 3-glucuronoside" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZTHZDNDYACBSX-RHCNFRDGDM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05010010 "LIPID MAPS instance"
xref: ChemIDplus:25577-70-2 "CAS Registry Number"
xref: KEGG COMPOUND:25577-70-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11132 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:1189
is_a: CHEBI:26763

[Term]
id: CHEBI:28832
name: androsterone 3-glucosiduronic acid
alt_id: CHEBI:2715
alt_id: CHEBI:22556
def: "A steroid glucosiduronic acid that has formula C25H38O8." []
synonym: "Androsterone glucosiduronate" EXACT [ChemIDplus:]
synonym: "Etiocholanolone glucuronide" EXACT [ChemIDplus:]
synonym: "Androsterone 3-glucuronide" EXACT [KEGG COMPOUND:]
synonym: "Androsterone glucuronide" EXACT [KEGG COMPOUND:]
synonym: "androsterone glucuronoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFUIRAVTUVCQTF-NVRSRTJXDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1852-43-3 "CAS Registry Number"
xref: LIPID MAPS:LMST05010013 "LIPID MAPS instance"
xref: KEGG COMPOUND:1852-43-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11135 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16032
is_a: CHEBI:26763

[Term]
id: CHEBI:15822
name: 17alpha-estradiol 3-glucosiduronic acid
alt_id: CHEBI:4863
alt_id: CHEBI:23962
alt_id: CHEBI:14218
def: "A steroid glucosiduronic acid that has formula C24H32O8." []
synonym: "17alpha-estradiol 3-glucuronide" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "estradiol-17alpha 3-D-glucuronoside" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUOHJTRCBBDUOW-VNVKNLOEDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04300 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17160

is_a: CHEBI:26763

[Term]
id: CHEBI:36489
name: 17beta-estradiol 3-glucosiduronic acid
alt_id: CHEBI:23964
alt_id: CHEBI:4865
def: "A steroid glucosiduronic acid that has formula C24H32O8." []
synonym: "17beta-estradiol 3-glucuronide" EXACT [ChEBI:]
synonym: "17beta-hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estradiol-3-glucuronide" EXACT [ChemIDplus:]
synonym: "17beta-Estradiol 3-(beta-D-glucuronide)" EXACT [KEGG COMPOUND:]
synonym: "Estradiol-17beta 3-glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUOHJTRCBBDUOW-NIBFDZSMDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15270-30-1 "CAS Registry Number"
xref: LIPID MAPS:LMST05010007 "LIPID MAPS instance"
xref: Beilstein:1302617 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05503 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:26763

[Term]
id: CHEBI:28919
name: estrone 3-glucosiduronic acid
alt_id: CHEBI:4872
alt_id: CHEBI:23973
alt_id: CHEBI:42342
def: "A steroid glucosiduronic acid that has formula C24H30O8." []
synonym: "17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Estrone 3-glucuronide" EXACT [KEGG COMPOUND:]
synonym: "Estrone glucuronide" EXACT [KEGG COMPOUND:]
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](O)[C@H]3O)C(O)=O)ccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C24H30O8/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/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJAZVHYPASAQKM-LZIOXDSHDH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05010011 "LIPID MAPS instance"
xref: KEGG COMPOUND:2479-90-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11133 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17263
is_a: CHEBI:26763

[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" EXACT [ChEBI:]
synonym: "17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-hydroxyetiocholan-17-one 3-glucuronide" EXACT [ChEBI:]
synonym: "Etiocholan-3alpha-ol-17-one 3-glucuronide" EXACT [KEGG COMPOUND:]
synonym: "etiocholan-3alpha-ol-17-one 3-glucuronoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFUIRAVTUVCQTF-CRPCJALSDU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05010014 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11136 "KEGG COMPOUND"
xref: KEGG COMPOUND:3602-09-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28195
is_a: CHEBI:26763

[Term]
id: CHEBI:28835
name: testosterone 3-glucosiduronic acid
alt_id: CHEBI:26885
alt_id: CHEBI:9465
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 glucuronoside" EXACT [ChEBI:]
synonym: "Testosterone glucuronide" EXACT [KEGG COMPOUND:]
synonym: "Testosterone 17beta-(beta-D-glucuronide)" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIKZPECGCSUSBV-ONOSKJGNDW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05010012 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11134 "KEGG COMPOUND"
xref: KEGG COMPOUND:1180-25-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17347
is_a: CHEBI:26763

[Term]
id: CHEBI:791
name: 17beta-estradiol 17-glucosiduronic acid
def: "A steroid glucosiduronic acid that has formula C24H32O8." []
synonym: "17beta-Estradiol 17-(beta-D-glucuronide)" EXACT [KEGG COMPOUND:]
synonym: "Estradiol-17beta-glucuronide" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxyestra-1,3,5(10)-trien-17beta-yl beta-D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucuronosylestradiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTKNDAQYHASLID-NIBFDZSMDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11237 "KEGG COMPOUND"
xref: KEGG COMPOUND:1806-98-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:26763

[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" EXACT [ChEBI:]
synonym: "6-dehydrotestosterone O-glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCIVSXAHMONYLO-ONOSKJGNDG" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29117
is_a: CHEBI:26763

[Term]
id: CHEBI:792
name: 17beta-estradiol 3-sulfate 17-(beta-D-glucosiduronic acid)
is_a: CHEBI:16158
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:26763

[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" EXACT [ChEBI:]
synonym: "bile alcohol glucosiduronic acid" EXACT [ChEBI:]
synonym: "O[C@@H]1[C@@H](O)C(O[*])O[C@@H]([C@H]1O)C(O)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:50401
is_a: CHEBI:26763

[Term]
id: CHEBI:2981
name: baicalin
alt_id: CHEBI:563691
alt_id: CHEBI:544917
alt_id: CHEBI:586581
alt_id: CHEBI:563071
alt_id: CHEBI:612132
alt_id: CHEBI:545830
def: "A glycosyloxyflavone that has formula C21H18O11." []
synonym: "Baicalin" EXACT [KEGG COMPOUND:]
synonym: "Baicalein 7-O-glucuronide" EXACT [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-dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl beta-D-glucopyranosiduronic acid" EXACT [ChemIDplus:]
synonym: "7-D-glucuronic acid-5,6-dihydroxyflavone" EXACT [ChemIDplus:]
synonym: "C21H18O11" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKIIZLYTISPENI-LAONJVSMDB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21967-41-9 "CAS Registry Number"
xref: Beilstein:70480 "Beilstein Registry Number"
xref: KEGG COMPOUND:21967-41-9 "CAS Registry Number"
xref: KEGG COMPOUND:C10025 "KEGG COMPOUND"
is_a: CHEBI:24302
is_a: CHEBI:50018
is_a: CHEBI:38686

[Term]
id: CHEBI:35315
name: deoxy hexoside
synonym: "deoxy hexosides" EXACT [ChEBI:]
synonym: "deoxy hexoside" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:24119
name: fucoside
synonym: "fucoside" EXACT [ChEBI:]
synonym: "fucosides" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02472 "KEGG COMPOUND"
is_a: CHEBI:24119

[Term]
id: CHEBI:28349
name: alpha-L-fucoside
alt_id: CHEBI:22422
alt_id: CHEBI:13778
alt_id: CHEBI:10291
synonym: "alpha-L-fucoside" EXACT [UniProt:]
synonym: "alpha-L-fucosides" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02475 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CITVZWPAGDTXQI-SQKFTNEHBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:86253 "Beilstein Registry Number"
xref: ChemIDplus:42935-25-1 "CAS Registry Number"
is_a: CHEBI:28349

[Term]
id: CHEBI:28419
name: beta-D-fucoside
alt_id: CHEBI:10377
alt_id: CHEBI:22770
synonym: "beta-D-fucosides" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00574 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWRPIVXPHLYETN-BVWHHUJWBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1154-94-5 "CAS Registry Number"
is_a: CHEBI:28419

[Term]
id: CHEBI:26547
name: rhamnoside
synonym: "rhamnosides" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02757 "KEGG COMPOUND"
is_a: CHEBI:26547

[Term]
id: CHEBI:28314
name: 6-methoxyluteolin 7-alpha-L-rhamnoside
alt_id: CHEBI:20739
alt_id: CHEBI:2211
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXCXDWDJBSJZOU-CKPDRDNLBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10104 "KEGG COMPOUND"
xref: KEGG COMPOUND:35682-55-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15864
is_a: CHEBI:27848

[Term]
id: CHEBI:38200
name: astilbin
alt_id: CHEBI:545819
alt_id: CHEBI:582408
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZROGCCBNZBKLEL-MPRHSVQHBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:100564 "Beilstein Registry Number"
xref: ChemIDplus:29838-67-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17948
is_a: CHEBI:27848
relationship: is_enantiomer_of CHEBI:27669

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZROGCCBNZBKLEL-MFSALPCABR" EXACT InChIKey [ChEBI:]
xref: Beilstein:100565 "Beilstein Registry Number"
xref: ChemIDplus:29838-67-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09803 "KEGG COMPOUND"
xref: KEGG COMPOUND:29838-67-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:41963
is_a: CHEBI:27848
relationship: is_enantiomer_of CHEBI:38200

[Term]
id: CHEBI:27426
name: beta-L-rhamnoside
alt_id: CHEBI:22820
alt_id: CHEBI:10425
synonym: "6-deoxy-beta-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-rhamnosides" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02605 "KEGG COMPOUND"
is_a: CHEBI:26547

[Term]
id: CHEBI:28086
name: gossypetin 8-rhamnoside
alt_id: CHEBI:5524
alt_id: CHEBI:24425
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWSUQNDJEIHNSG-LCAKQTEZBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10050 "KEGG COMPOUND"
xref: KEGG COMPOUND:94516-28-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16400
is_a: CHEBI:26547

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUYFTHKQEWZTHY-LQQQXCKLBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03870 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17965
is_a: CHEBI:26547

[Term]
id: CHEBI:17558
name: quercitrin
alt_id: CHEBI:26485
alt_id: CHEBI:14996
alt_id: CHEBI:230164
alt_id: CHEBI:8705
def: "A rhamnoside that has formula C21H20O11." []
synonym: "luteolin 6-deoxy-alpha-L-mannopyranoside" EXACT [ChEBI:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-((6-Deoxy-alpha-L-mannopyranosyl)-oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside" EXACT [ChemIDplus:]
synonym: "quercetin-3-L-rhamnoside" EXACT [ChEBI:]
synonym: "quercitrin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXGUCUVFOIWWQJ-HQBVPOQABA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01750 "KEGG COMPOUND"
xref: KEGG COMPOUND:522-12-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15864

is_a: CHEBI:26547

[Term]
id: CHEBI:36800
name: digitoxoside
is_a: CHEBI:35315

[Term]
id: CHEBI:24407
name: glycosyl glycoside
synonym: "glycosyl glycoside" EXACT [ChEBI:]
synonym: "glycosyl glycosides" EXACT [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:5943
def: "A glycosyl glycoside that has formula C12H22O11." []
synonym: "1-O-beta-D-fructofuranosyl-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructosyl-2,1-alpha-D-fructose" EXACT [IUBMB:]
synonym: "beta-D-fructofuranosyl-(2->1)-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-beta-D-Fructo-furanosyl-D-fructose" EXACT [ChemIDplus:]
synonym: "inulobiose" EXACT [UniProt:]
synonym: "Inulobiose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H20O10/c12-1-4(14)7(16)8(17)5(15)3-20-11-10(19)9(18)6(2-13)21-11/h4,6-14,16-19H,1-3H2/t4-,6-,7-,8-,9-,10+,11-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPMCTJNYSBBNPK-CKWVLFJBBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01711 "KEGG COMPOUND"
xref: KEGG COMPOUND:470-58-6 "CAS Registry Number"
is_a: CHEBI:24407

[Term]
id: CHEBI:17992
name: sucrose
alt_id: CHEBI:26812
alt_id: CHEBI:9314
alt_id: CHEBI:45795
alt_id: CHEBI:15128
alt_id: CHEBI:519617
def: "A glycosyl glycoside that has formula C12H22O11." []
synonym: "beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sacharose" EXACT [ChEBI:]
synonym: "beta-D-Fruf-(2<->1)-alpha-D-Glcp" EXACT [JCBN:]
synonym: "table sugar" EXACT [ChemIDplus:]
synonym: "sacarosa" EXACT [ChEBI:]
synonym: "1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside" EXACT [KEGG COMPOUND:]
synonym: "Cane sugar" EXACT [KEGG COMPOUND:]
synonym: "Saccharose" EXACT [KEGG COMPOUND:]
synonym: "Sucrose" EXACT [KEGG COMPOUND:]
synonym: "SUCROSE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZMRCDWAGMRECN-UGDNZRGBBE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:57-50-1 "CAS Registry Number"
xref: Gmelin:97695 "Gmelin Registry Number"
xref: Beilstein:90825 "Beilstein Registry Number"
xref: ChemIDplus:57-50-1 "CAS Registry Number"
xref: KEGG COMPOUND:57-50-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00089 "KEGG COMPOUND"
xref: MSDchem:SUC "MSDchem"
is_a: CHEBI:24407

[Term]
id: CHEBI:16308
name: sucrose 6(F)-phosphate
alt_id: CHEBI:15129
alt_id: CHEBI:15130
alt_id: CHEBI:9315
alt_id: CHEBI:26813
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: "Sucrose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Sucrose 6F-phosphate" EXACT [KEGG COMPOUND:]
synonym: "sugar 1-phosphate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJTTXANTBQDXME-JYZUVADVDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02591 "KEGG COMPOUND"
is_a: CHEBI:23843
relationship: has_functional_parent CHEBI:17992


[Term]
id: CHEBI:39724
name: beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside
relationship: has_functional_parent CHEBI:17992

[Term]
id: CHEBI:17429
name: 3-dehydro-alpha-D-glucosyl beta-D-fructofuranoside
alt_id: CHEBI:19994
alt_id: CHEBI:20099
alt_id: CHEBI:1569
alt_id: CHEBI:11775
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-dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" EXACT [ChEBI:]
synonym: "3-Ketosucrose" EXACT [KEGG COMPOUND:]
synonym: "3-Dehydro-alpha-D-glucosyl-beta-D-fructofuranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SODMWHMBALZNSK-UEBKFIMQBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05731 "KEGG COMPOUND"
xref: KEGG COMPOUND:1883-12-1 "CAS Registry Number"
is_a: CHEBI:24407
is_a: CHEBI:24957

[Term]
id: CHEBI:27082
name: trehalose
is_a: CHEBI:24407

[Term]
id: CHEBI:16551
name: alpha,alpha-trehalose
alt_id: CHEBI:12284
alt_id: CHEBI:12287
alt_id: CHEBI:22365
alt_id: CHEBI:15251
alt_id: CHEBI:10202
alt_id: CHEBI:12281
alt_id: CHEBI:46211
def: "A trehalose that has formula C12H22O11." []
synonym: "D-(+)-trehalose" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-D-Glcp-(1<->1)-alpha-D-Glcp" EXACT [JCBN:]
synonym: "alpha-D-glucopyranosyl-alpha-D-glucopyranoside" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-trehalose" EXACT [NIST Chemistry WebBook:]
synonym: "mycose" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-D-Trehalose" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-D-glucopyranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergot sugar" EXACT [NIST Chemistry WebBook:]
synonym: "alpha,alpha-trehalose" EXACT [UniProt:]
synonym: "alpha,alpha-Trehalose" EXACT [KEGG COMPOUND:]
synonym: "Trehalose" EXACT [KEGG COMPOUND:]
synonym: "alpha,alpha'-Trehalose" EXACT [KEGG COMPOUND:]
synonym: "TREHALOSE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDTRYLNUVZCQOY-LIZSDCNHBN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:99-20-7 "CAS Registry Number"
xref: Gmelin:2145829 "Gmelin Registry Number"
xref: Beilstein:1292766 "Beilstein Registry Number"
xref: ChemIDplus:99-20-7 "CAS Registry Number"
xref: KEGG COMPOUND:99-20-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01083 "KEGG COMPOUND"
xref: MSDchem:TRE "MSDchem"
is_a: CHEBI:27082

[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)" EXACT [ChemIDplus:]
synonym: "Trehalose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "alpha,alpha'-Trehalose 6-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LABSPYBHMPDTEL-PJBKJIIUDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:59815 "Beilstein Registry Number"
xref: ChemIDplus:4484-88-2 "CAS Registry Number"
xref: KEGG COMPOUND:4484-88-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00689 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16551
relationship: is_conjugate_acid_of CHEBI:58429
is_a: CHEBI:27084

[Term]
id: CHEBI:39244
name: alpha,beta-trehalose
def: "A trehalose that has formula C12H22O11." []
synonym: "alpha-D-Glcp-(1<->1)-beta-D-Glcp" EXACT [JCBN:]
synonym: "alpha-D-glucopyranosyl beta-D-glucopyranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDTRYLNUVZCQOY-BTLHAWITBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1351187 "Beilstein Registry Number"
xref: Beilstein:6572855 "Beilstein Registry Number"
is_a: CHEBI:27082

[Term]
id: CHEBI:39245
name: beta,beta-trehalose
def: "A trehalose that has formula C12H22O11." []
synonym: "beta-D-glucopyranosyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glcp-(1<->1)-beta-D-Glcp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDTRYLNUVZCQOY-NCFXGAEVBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1435358 "Beilstein Registry Number"
is_a: CHEBI:27082

[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" EXACT [JCBN:]
synonym: "2-Trehalosamine" EXACT [ChemIDplus:]
synonym: "alpha-D-Glucopyranosyl 2-amino-2-deoxy-alpha-D-glucopyranoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSVQUZOHQULZQP-OCEKCAHXBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27208-79-3 "CAS Registry Number"
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" EXACT [IUBMB:]
synonym: "mannosylfructose" EXACT [IUBMB:]
synonym: "Mannosucrose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPZBBERMIORPHS-PFPIBVPSBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:7977797 "Beilstein Registry Number"
xref: ChemIDplus:79324-70-2 "CAS Registry Number"
is_a: CHEBI:24407

[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" EXACT [IUBMB:]
synonym: "mannosylfructose 6(F)-phosphate" EXACT [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" EXACT [ChEBI:]
synonym: "C12H23O14P" RELATED FORMULA [ChEBI:]
synonym: "CC[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H25O13P/c1-2-5-7(15)9(17)10(18)12(24-5)26-13(4-14)11(19)8(16)6(25-13)3-23-27(20,21)22/h5-12,14-19H,2-4H2,1H3,(H2,20,21,22)/t5-,6-,7-,8-,9+,10+,11+,12-,13+/m1/s1/f/h20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKBQRKDQLZZBOE-XVUKTINZDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23843
relationship: has_functional_parent CHEBI:51833


[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" EXACT [ChemIDplus:]
synonym: "3-Ketotrehalose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWDAEQLSLJPBCR-RMHOUTLUBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24885-76-5 "CAS Registry Number"
is_a: CHEBI:24957
is_a: CHEBI:24407

[Term]
id: CHEBI:35319
name: O-glycosylglycoside
synonym: "O-glycosylglycoside" EXACT [ChEBI:]
synonym: "O-glycosylglycosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:19946
name: xylosylglycoside
synonym: "xylosylglycoside" EXACT [ChEBI:]
synonym: "xylosylglycosides" EXACT [ChEBI:]
is_a: CHEBI:35319

[Term]
id: CHEBI:16658
name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]
alt_id: CHEBI:5083
alt_id: CHEBI:24049
alt_id: CHEBI:14267
synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]" EXACT [ChEBI:]
synonym: "Flavonol 3-O-D-xylosylglycoside" EXACT [KEGG COMPOUND:]
synonym: "a flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glycoside]" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04069 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:5078
is_a: CHEBI:19946

[Term]
id: CHEBI:52223
name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]
synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:16658

[Term]
id: CHEBI:52224
name: flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]
synonym: "flavonol 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:16658

[Term]
id: CHEBI:27351
name: xylosylgalactoside
synonym: "xylosylgalactoside" EXACT [ChEBI:]
synonym: "xylosylgalactosides" EXACT [ChEBI:]
is_a: CHEBI:19946

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBUWNMMELNULIT-OFIMPLMVBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04193 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:5078
is_a: CHEBI:27351

[Term]
id: CHEBI:27352
name: xylosylglucoside
synonym: "xylosylglucoside" EXACT [ChEBI:]
synonym: "xylosylglucosides" EXACT [ChEBI:]
is_a: CHEBI:19946

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBUWNMMELNULIT-VVBIFFPEBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04068 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:5078
is_a: CHEBI:27352

[Term]
id: CHEBI:26548
name: rhamnosylglucoside
synonym: "rhamnosylglucosides" EXACT [ChEBI:]
synonym: "rhamnosylglucoside" EXACT [ChEBI:]
is_a: CHEBI:35319

[Term]
id: CHEBI:17952
name: flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]
alt_id: CHEBI:5084
alt_id: CHEBI:24050
alt_id: CHEBI:14266
synonym: "Flavonol 3-O-rutinoside" EXACT [KEGG COMPOUND:]
synonym: "a  flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]" EXACT [UniProt:]
synonym: "Flavonol 3-O-[alpha-L-rhamnosyl-(1->6)-beta-D-glucoside]" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04194 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:5078
is_a: CHEBI:26548

[Term]
id: CHEBI:26587
name: rutinoside
synonym: "rutinoside" EXACT [ChEBI:]
synonym: "rutinosides" EXACT [ChEBI:]
is_a: CHEBI:26548

[Term]
id: CHEBI:28709
name: eriocitrin
alt_id: CHEBI:4831
alt_id: CHEBI:23944
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" EXACT [ChemIDplus:]
synonym: "Eriodictyol 7-O-rutinoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMQADRGFMLGFJF-MNPJBKLOBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13463-28-0 "CAS Registry Number"
xref: Beilstein:1304401 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09732 "KEGG COMPOUND"
xref: KEGG COMPOUND:13463-28-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28412
is_a: CHEBI:26587

[Term]
id: CHEBI:28775
name: hesperidin
alt_id: CHEBI:552971
alt_id: CHEBI:588735
alt_id: CHEBI:562620
alt_id: CHEBI:542830
alt_id: CHEBI:24530
alt_id: CHEBI:545775
alt_id: CHEBI:5682
def: "A rutinoside that has formula C28H34O15." []
synonym: "(S)-(--)-hesperidin" EXACT [ChemIDplus:]
synonym: "Hesperidoside" EXACT [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" EXACT [ChemIDplus:]
synonym: "Hesperetin 7-O-rutinoside" EXACT [KEGG COMPOUND:]
synonym: "Hesperidin" EXACT [KEGG COMPOUND:]
synonym: "Ciratin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUQPHWDTPGMPEX-QJBIFVCTBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:520-26-3 "CAS Registry Number"
xref: Beilstein:75140 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09755 "KEGG COMPOUND"
xref: KEGG COMPOUND:520-26-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28230
is_a: CHEBI:26587
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:28705
name: narirutin
alt_id: CHEBI:25489
alt_id: CHEBI:604289
alt_id: CHEBI:7486
alt_id: CHEBI:542831
def: "A rutinoside that has formula C27H32O14." []
synonym: "Isonaringenin" EXACT [ChemIDplus:]
synonym: "Isonaringin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXTFHSYLYXVTHC-AJHDJQPGBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1361182 "Beilstein Registry Number"
xref: ChemIDplus:14259-46-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09793 "KEGG COMPOUND"
xref: KEGG COMPOUND:14259-46-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17846
is_a: CHEBI:26587

[Term]
id: CHEBI:28402
name: quercetin 3-(2G-xylosylrutinoside)
alt_id: CHEBI:26477
alt_id: CHEBI:8701
is_a: CHEBI:26587

[Term]
id: CHEBI:28527
name: rutin
alt_id: CHEBI:26585
alt_id: CHEBI:478065
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" EXACT [ChemIDplus:]
synonym: "3-Rutinosyl quercetin" EXACT [ChemIDplus:]
synonym: "Rutin" EXACT [KEGG COMPOUND:]
synonym: "Rutoside" EXACT [KEGG COMPOUND:]
synonym: "Quercetin-3-rutinoside" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Phytomelin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKGXIBQEEMLURG-NVPNHPEKBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:75455 "Beilstein Registry Number"
xref: KEGG DRUG:D00190 "KEGG DRUG"
xref: KEGG COMPOUND:153-18-4 "CAS Registry Number"
xref: KEGG COMPOUND:C05625 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16243
is_a: CHEBI:26587

[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: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:38091
name: spirostanyl glycoside
synonym: "spirostanyl glycoside" EXACT [ChEBI:]
synonym: "spirostanyl glycosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:27729
name: digitonin
alt_id: CHEBI:23727
alt_id: CHEBI:565359
alt_id: CHEBI:4548
def: "A spirostanyl glycoside that has formula C56H92O29." []
synonym: "Digitin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVYVLBIGDKGWPX-XJVHMSFUBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:11024-24-1 "CAS Registry Number"
xref: Beilstein:78654 "Beilstein Registry Number"
xref: KEGG COMPOUND:11024-24-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00765 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28431
is_a: CHEBI:38091

[Term]
id: CHEBI:9630
name: tomatine
alt_id: CHEBI:623058
def: "A spirostanyl glycoside that has formula C50H83NO21." []
synonym: "alpha-tomatine" EXACT [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" EXACT [ChemIDplus:]
synonym: "lycopersicin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=REJLGAUYTKNVJM-SGXCCWNXBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:78250 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10827 "KEGG COMPOUND"
xref: ChemIDplus:17406-45-0 "CAS Registry Number"
xref: KEGG COMPOUND:17406-45-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:9629
is_a: CHEBI:38091

[Term]
id: CHEBI:47779
name: aminoglycoside
synonym: "aminoglycosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:22507
name: aminoglycoside antibiotic
synonym: "aminoglycoside antibiotics" EXACT [ChEBI:]
is_a: CHEBI:23007
is_a: CHEBI:47779

[Term]
id: CHEBI:477396
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
alt_id: CHEBI:43670
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:412304
alt_id: CHEBI:44577
def: "A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine B." []
synonym: "Neomycin B" EXACT [KEGG COMPOUND:]
synonym: "framycetine" EXACT INN [ChemIDplus:]
synonym: "Fradiomycin B" EXACT [KEGG COMPOUND:]
synonym: "Framycetin" EXACT [ChemIDplus:]
synonym: "Streptothricin B" EXACT [KEGG COMPOUND:]
synonym: "framicetina" EXACT INN [ChemIDplus:]
synonym: "framycetinum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGBHMTALBVVCIT-VCIWKGPPBG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00452 "DrugBank"
xref: KEGG COMPOUND:C01737 "KEGG COMPOUND"
xref: Beilstein:101621 "Beilstein Registry Number"
xref: KEGG DRUG:D05140 "KEGG DRUG"
xref: KEGG COMPOUND:119-04-0 "CAS Registry Number"
xref: ChemIDplus:119-04-0 "CAS Registry Number"
xref: MSDchem:NMY "MSDchem"
relationship: has_role CHEBI:33282
is_a: CHEBI:47779

[Term]
id: CHEBI:53634
name: neomycin C
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGBHMTALBVVCIT-VZXHOKRSBC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47779

[Term]
id: CHEBI:50018
name: glycosyloxyflavone
synonym: "glycosyloxyflavone" EXACT [ChEBI:]
synonym: "glycosyloxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24043
is_a: CHEBI:24400

[Term]
id: CHEBI:18200
name: isoscoparin
alt_id: CHEBI:24924
alt_id: CHEBI:14480
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: "Chrysoeriol 6-C-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Isoscoparin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOMUHHCFAXYRPO-DGHBBABEBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:20013-23-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10096 "KEGG COMPOUND"
is_a: CHEBI:50018
is_a: CHEBI:27116
is_a: CHEBI:25401
relationship: is_conjugate_acid_of CHEBI:58407

[Term]
id: CHEBI:30200
name: kaempferol 3-O-glucoside
alt_id: CHEBI:493083
def: "A glycosyloxyflavone that has formula C21H20O11." []
synonym: "Astragalin" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside" EXACT [ChEBI:]
synonym: "3,4',5,7-Tetrahydroxyflavone-3-glucoside" EXACT [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)-" EXACT [ChemIDplus:]
synonym: "C21H20O11" RELATED FORMULA [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPUKWEQWGBDDQB-QSOFNFLRBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:480-10-4 "CAS Registry Number"
is_a: CHEBI:50018
relationship: has_functional_parent CHEBI:28499

[Term]
id: CHEBI:50021
name: anthemis glycoside
def: "Glycosides occurring within the genus Anthemis L., the second largest genus in Compositae." []
synonym: "anthemis glycoside" EXACT [ChEBI:]
synonym: "anthemis glycosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:2748
name: anthemis glycoside B
def: "An anthemis glycoside that has formula C34H41NO17." []
synonym: "Anthemis glycoside B" EXACT [KEGG COMPOUND:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIRMPNNQGZEXOM-PKPAZREKBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89354-49-4 "CAS Registry Number"
xref: KEGG COMPOUND:89354-49-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08327 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVPIOFYEBVTHHT-VVAAGVRGBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:89354-48-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08326 "KEGG COMPOUND"
is_a: CHEBI:50021

[Term]
id: CHEBI:50274
name: secoiridoid glycoside
synonym: "secoiridoid glycoside" EXACT [ChEBI:]
synonym: "secoiridoid glycosides" EXACT [ChEBI:]
is_a: CHEBI:24400

[Term]
id: CHEBI:2622
name: amarogentin
alt_id: CHEBI:604298
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBOVHQOUSDWAPQ-WTONXPSSBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21018-84-8 "CAS Registry Number"
xref: Beilstein:74677 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09767 "KEGG COMPOUND"
xref: KEGG COMPOUND:21018-84-8 "CAS Registry Number"
is_a: CHEBI:50274
relationship: has_role CHEBI:50276

[Term]
id: CHEBI:16358
name: (R)-vicianin
alt_id: CHEBI:11013
alt_id: CHEBI:18708
alt_id: CHEBI:356
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 [UniProt:]
synonym: "(R)-vicianin" EXACT [ChEBI:]
synonym: "(R)-Vicianin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYYCJNDALLBNEG-HTSYZHAIBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01870 "KEGG COMPOUND"
xref: KEGG COMPOUND:155-57-7 "CAS Registry Number"
is_a: CHEBI:24400
is_a: CHEBI:36233

[Term]
id: CHEBI:50485
name: cellobioside
synonym: "cellobiosides" EXACT [ChEBI:]
synonym: "cellobioside" EXACT [ChEBI:]
is_a: CHEBI:24400

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h52H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQPGGSOQFNPVJI-GLGSYJPBDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08932 "KEGG COMPOUND"
xref: KEGG COMPOUND:92622-05-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:50481
is_a: CHEBI:50485

[Term]
id: CHEBI:14268
name: flavonol 3-O-glycoside
synonym: "a flavonol 3-O-glycoside" EXACT [UniProt:]
synonym: "flavonol 3-O-glycoside" EXACT [ChEBI:]
synonym: "flavonol 3-O-glycosides" EXACT [ChEBI:]
synonym: "C21H15O8R5" RELATED FORMULA [ChEBI:]
synonym: "OCC1OC(Oc2c(oc3cc([*])cc([*])c3c2=O)-c2cc([*])c([*])c([*])c2)C(O)C(O)C1O" EXACT SMILES [ChEBI:]
is_a: CHEBI:24400
relationship: has_functional_parent CHEBI:5078

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGGVRVMISBQNMQ-OUNWLDNRDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:11076-17-8 "CAS Registry Number"
xref: SUBMITTER:11076-17-8 "CAS Registry Number"
relationship: has_role CHEBI:24127
is_a: CHEBI:24400
relationship: has_role CHEBI:48001
is_a: CHEBI:52557

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHVCWYKNFLTBKL-KEHXOTTABW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5326945 "Beilstein Registry Number"
is_a: CHEBI:25872
relationship: has_role CHEBI:24127
is_a: CHEBI:24400
relationship: has_parent_hydride CHEBI:20265

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYYCJNDALLBNEG-DZMQVIFMBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:63928 "Beilstein Registry Number"
xref: ChemIDplus:1392-28-5 "CAS Registry Number"
xref: KEGG COMPOUND:1392-28-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08335 "KEGG COMPOUND"
is_a: CHEBI:36233
is_a: CHEBI:24400
relationship: has_functional_parent CHEBI:18450

[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: "Oligosaccharide" EXACT [KEGG COMPOUND:]
synonym: "oligosacarido" EXACT [ChEBI:]
synonym: "oligosaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "oligosacaridos" EXACT [IUPAC:]
synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00930 "KEGG COMPOUND"
is_a: CHEBI:23008

[Term]
id: CHEBI:53463
name: heptasaccharide
def: "An oligosaccharide compound consisting of seven glycosyl residues." []
synonym: "heptasaccharides" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h46-47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUVQZZJEDHPPPT-WWTCYRBSDP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "MMXF(3)" EXACT [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" EXACT [ChEBI:]
synonym: "Xylbeta1->2(Manalpha1->6)(Manalpha1->3)Manbeta1->4GlcNAcbeta1->4(Fucalpha1->3)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(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h46-47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDCWMKJVKMPGDB-YPVHVGDNDU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12704374 "PubMed citation"
xref: CiteXplore:9621106 "PubMed citation"
xref: CiteXplore:11260159 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h60-63,90,92,94H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQOVJZWEOYBBET-OCNJTORTDC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17130419 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h57-60,86,88H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCMSKXCJWXHQAI-CXBNJIKEDK" EXACT 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: "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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h60-63,90,92,94H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHIFHCCZLOZYNI-OCNJTORTDI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10949532 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEMKYWCTWHPNFW-HPHZRWFRDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h53-57H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTRMCNRIZOQICT-GADCALRIDD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h53-57H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIHPFIYIIHMXNU-FYJHPVFHDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47-51H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGNPKBLOCYSIMC-AMQBGOLLDU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
is_a: CHEBI:50699

[Term]
id: CHEBI:35368
name: hexasaccharide
synonym: "hexasaccharides" EXACT [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:27445
name: maltohexaose
alt_id: CHEBI:25141
alt_id: CHEBI:6667
is_a: CHEBI:35368

[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 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40-41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULDYNDXQTZMTII-YXCGFWSADK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
is_a: CHEBI:35368

[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 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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTUCPVGHGILPNY-INTKONHZDI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
is_a: CHEBI:35368

[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 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)" EXACT [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" EXACT [ChEBI:]
synonym: "MUXF" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40-41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNMLVGNWZDHBRA-RNMXCFQWDL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12704374 "PubMed citation"
xref: CiteXplore:9621106 "PubMed citation"
xref: Beilstein:11224917 "Beilstein Registry Number"
xref: CiteXplore:10529586 "PubMed citation"
is_a: CHEBI:35368

[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" EXACT [KEGG GLYCAN:]
synonym: "GD1a carbohydrate moiety" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49-51,74,76H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTEVUKRIOKYPOS-WHDRZVPADJ" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G02213 "KEGG GLYCAN"
xref: CiteXplore:12183547 "PubMed citation"
is_a: CHEBI:35368

[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" EXACT [ChEBI:]
synonym: "GD1b carbohydrate moiety" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49-51,74,76H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVUYXSSSMJZMFW-LEDUIDKFDN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10949532 "PubMed citation"
is_a: CHEBI:35368

[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" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h71-75,106,108,110,112H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSJKIOJNKRDAKQ-BHHBGJHPDA" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G03932 "KEGG GLYCAN"
xref: CiteXplore:12183547 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h54H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRFUWCYIVPRFJK-WVPKVYOODH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1720777 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h53-54H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQBUFOBAJUADCX-NSPUPAAJDF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2438343 "PubMed citation"
is_a: CHEBI:50699

[Term]
id: CHEBI:16916
name: oligosaccharide phosphate
alt_id: CHEBI:25677
alt_id: CHEBI:14693
alt_id: CHEBI:7760
def: "An oligosaccharide in which at least one hydroxy group has been phosphorylated." []
synonym: "oligosaccharide phosphates" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h117,119,121-122,124-125,127-128,130-131H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHLHOMHGPUEVGI-RYOXSKPCDS" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12716894 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h90,129,131,133-134,136-137,139-140,142-143H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTAHWKCXLUVZPO-XKMQCOTADC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12716894 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h117,119,121-122,124-125,127-128,130-131H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZSZZMQSTXNAIN-CINQHJAJDR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12716894 "PubMed citation"
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" EXACT [JCBN:]
synonym: "E. coli R4 core" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h117,119,121-122,124-125,127-128,130-131H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHLHOMHGPUEVGI-IMORHICTDU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12716894 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "Salmonella enterica R1 core" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h117,119,121-122,124-125,127-128,130-131H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGRNNZCUXGUHRJ-ZLJRASBTDM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12716894 "PubMed citation"
is_a: CHEBI:16916

[Term]
id: CHEBI:26186
name: polyprenyl phospho oligosaccharide
synonym: "polyprenyl phospho oligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:26187
is_a: CHEBI:16916

[Term]
id: CHEBI:15926
name: dolichyl diphosphooligosaccharide
alt_id: CHEBI:14198
alt_id: CHEBI:4692
alt_id: CHEBI:25678
alt_id: CHEBI:23882
alt_id: CHEBI:14694
synonym: "dolichyl diphosphooligosaccharides" EXACT [ChEBI:]
synonym: "dolichyl diphosphooligosaccharide" EXACT [UniProt:]
synonym: "Oligosaccharide-PP-Dol" EXACT [KEGG COMPOUND:]
synonym: "Dolichyl diphosphooligosaccharide" EXACT [KEGG COMPOUND:]
synonym: "Oligosaccharide-diphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "C36H63N2O17P2R(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04213 "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
relationship: has_functional_parent CHEBI:50674

[Term]
id: CHEBI:18341
name: diacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:13963
alt_id: CHEBI:21446
alt_id: CHEBI:7069
alt_id: CHEBI:23659
def: "A chitobiosyldiphosphodolichol compound having two acetyl substituents in unspecified positions." []
synonym: "diacetylchitobiosyldiphosphodolichols" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:23101
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=1/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/f/h42-43,51,53H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBRZRKKUHJLMCY-NZAVJLTQDR" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00002 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04537 "KEGG COMPOUND"
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:462
alt_id: CHEBI:18828
def: "A diacetylchitobiosyldiphosphodolichol that has formula C71H122N2O42P2." []
synonym: "(alpha-D-Mannosyl)4-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "C71H122N2O42P2" RELATED FORMULA [ChEBI:]
synonym: "C56H98N2O42P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h72-73,96,98H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYYPTQKNNHAOBO-MTYWUXMMDV" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05864 "KEGG COMPOUND"
is_a: CHEBI:18341

[Term]
id: CHEBI:37634
name: (alpha-D-mannosyl)5-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:463
alt_id: CHEBI:18829
is_a: CHEBI:18341

[Term]
id: CHEBI:37635
name: (alpha-D-mannosyl)6-beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:18830
alt_id: CHEBI:464
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:10265
alt_id: CHEBI:22408
def: "A diacetylchitobiosyldiphosphodolichol that has formula C53H92N2O27P2." []
synonym: "alpha-1,3-D-Mannosyl-beta-1,4-D-mannosylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-Mannosyl-beta-D-mannosyl-diacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:]
synonym: "C38H68N2O27P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h54-55,69,71H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXNPFZYOWOXRQK-XGPIKESODK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05861 "KEGG COMPOUND"
xref: KEGG GLYCAN:G00004 "KEGG GLYCAN"
is_a: CHEBI:18341

[Term]
id: CHEBI:27896
name: alpha-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:22409
alt_id: CHEBI:10266
is_a: CHEBI:18341

[Term]
id: CHEBI:18396
name: beta-D-mannosyldiacetylchitobiosyldiphosphodolichol
alt_id: CHEBI:10408
alt_id: CHEBI:12347
alt_id: CHEBI:22809
def: "A diacetylchitobiosyldiphosphodolichol that has formula C47H82N2O22P2." []
synonym: "beta-1,4-D-Mannosylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Mannosyldiacetylchitobiosyldiphosphodolichol" EXACT [KEGG COMPOUND:]
synonym: "beta-1,4-D-mannosylchitobiosyldiphosphodolichol" EXACT [UniProt:]
synonym: "C47H82N2O22P2" RELATED FORMULA [ChEBI:]
synonym: "C32H58N2O22P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h48-49,60,62H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMBCFQGXXHOGEH-PGWMKRGZDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05860 "KEGG COMPOUND"
xref: KEGG GLYCAN:G00003 "KEGG GLYCAN"
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" EXACT [KEGG GLYCAN:]
synonym: "C113H192N2O77P2" RELATED FORMULA [ChEBI:]
synonym: "C108H184N2O77P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h114-115,159,161H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSRIEQBVNYLVDQ-ZMNPJBNZDU" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00008 "KEGG GLYCAN"
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" EXACT [KEGG GLYCAN:]
synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:]
synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h108-109,150,152H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MICPZJKUQZOIEV-DMDWQPPCDP" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G10599 "KEGG GLYCAN"
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=1/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/f/h72-73,96,98H" RELATED InChI [ChEBI:]
synonym: "InChIKey=HYYPTQKNNHAOBO-MTYWUXMMDV" RELATED InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00006 "KEGG GLYCAN"
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=1/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/f/h78-79,105,107H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRFNILJLLHZHCH-FOEZSRHTDT" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G10595 "KEGG GLYCAN"
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)" EXACT [KEGG GLYCAN:]
synonym: "C59H102N2O32P2" RELATED FORMULA [ChEBI:]
synonym: "C54H94N2O32P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h60-61,78,80H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGHYELQSGASRRD-RILKIPASDU" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G00005 "KEGG GLYCAN"
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" EXACT [KEGG GLYCAN:]
synonym: "C107H182N2O72P2" RELATED FORMULA [ChEBI:]
synonym: "C102H174N2O72P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h108-109,150,152H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOEZCRGFNRYRNO-AORYAZJZDH" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G04083 "KEGG GLYCAN"
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" EXACT [KEGG GLYCAN:]
synonym: "C48H84N2O27P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "C53H92N2O27P2" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h54-55,69,71H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICYFCNYPVWLQIE-YNRFRBJWDL" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G12702 "KEGG GLYCAN"
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" EXACT [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)" EXACT [ChEBI:]
synonym: "C83H142N2O52P2" RELATED FORMULA [ChEBI:]
synonym: "C78H134N2O52P2(C5H5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h84-85,114,116H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWYYAJLOGRNTHW-XBDAMHAFDQ" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G10596 "KEGG GLYCAN"
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)" EXACT [ChEBI:]
synonym: "(GlcNAc)2(Man)8(PP-Dol)1" EXACT [KEGG GLYCAN:]
synonym: "C89H152N2O57P2" RELATED FORMULA [ChEBI:]
synonym: "C84H144N2O57P2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h90-91,123,125H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQLWXJDCXVHBGU-SQTNOPCGDD" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G10597 "KEGG GLYCAN"
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-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)" EXACT [ChEBI:]
synonym: "(GlcNAc)2(Man)9(PP-Dol)1" EXACT [KEGG GLYCAN:]
synonym: "C95H162N2O62P2" RELATED FORMULA [ChEBI:]
synonym: "C90H154N2O62P2(C5H5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h96-97,132,134H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJWUBPJLKOKNEN-SPLVOXMIDC" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:G00007 "KEGG GLYCAN"
is_a: CHEBI:15926

[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:296
alt_id: CHEBI:18840
is_a: CHEBI:26186

[Term]
id: CHEBI:15696
name: beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate
alt_id: CHEBI:12376
alt_id: CHEBI:10401
alt_id: CHEBI:22799
is_a: CHEBI:26186

[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
is_a: CHEBI:26186

[Term]
id: CHEBI:23104
name: chitooligosaccharide
is_a: CHEBI:50699

[Term]
id: CHEBI:21657
name: N-acyl chitooligosaccharide
is_a: CHEBI:23104
relationship: has_role CHEBI:25573

[Term]
id: CHEBI:23448
name: cyclic oligosaccharide
synonym: "cyclic oligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:23456
name: cyclodextrin
is_a: CHEBI:23448

[Term]
id: CHEBI:40585
name: alpha-cyclodextrin
alt_id: CHEBI:23489
alt_id: CHEBI:33103
alt_id: CHEBI:40581
def: "A cyclodextrin that has formula C36H60O30." []
synonym: "cyclohexaamylose" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-CD" EXACT [ChEBI:]
synonym: "alpha-cyclodextrin" EXACT [IUPAC:]
synonym: "Alfadex" EXACT [ChemIDplus:]
synonym: "cyclomaltohexaose" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE)" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFHDHCJBZVLPGP-RWMJIURBBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1678944 "Beilstein Registry Number"
xref: Beilstein:79627 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:10016-20-3 "CAS Registry Number"
xref: ChemIDplus:10016-20-3 "CAS Registry Number"
xref: Gmelin:35257 "Gmelin Registry Number"
xref: MSDchem:ACX "MSDchem"
is_a: CHEBI:23456

[Term]
id: CHEBI:24151
name: galactooligosaccharide
is_a: CHEBI:50699

[Term]
id: CHEBI:24268
name: glucooligosaccharide
synonym: "glucooligosaccharides" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50699

[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:862
alt_id: CHEBI:19293
alt_id: CHEBI:11414
alt_id: CHEBI:11415
def: "A lipid As that has formula C68H129N2O20P." []
synonym: "lipid A-disaccharide-1-P" EXACT [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" EXACT [LIPID MAPS:]
synonym: "2,3-Bis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Lipid A disaccharide" EXACT [KEGG COMPOUND:]
synonym: "2,3-Bis-(3-hydroxytetradecanoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(3-hydroxy-tetradecanoyl)-D-glucosaminyl beta-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2,3,2',3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2,3-Bis-(beta-hydroxymyristoyl)-D-glucosaminyl-(beta-D-1,6)-2,3-bis(beta-hydroxymyristoyl)-D-glucosaminyl beta-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2,3-bis(3-hydroxytetradecanoyl)-D-glucosaminyl-(1->6)-beta-D-2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h69-70,82-83H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLDJGHAAKRKPAV-VSIIAQRSDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4648351 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04932 "KEGG COMPOUND"
xref: LIPID MAPS:LMSL01040002 "LIPID MAPS instance"
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:19292
alt_id: CHEBI:11407
alt_id: CHEBI:19294
alt_id: CHEBI:863
def: "A lipid As that has formula C68H130N2O23P2." []
synonym: "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}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,2'3'-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Lipid IV(A)" EXACT [KEGG COMPOUND:]
synonym: "Lipid A disaccharide bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "2,3,2'3'-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-1,6-beta-D-glucosamine 1,4'-bisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h69-70,81-82,84-85H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVJWZTLXIROHIL-XJNZCOOUDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:4648798 "Beilstein Registry Number"
xref: LIPID MAPS:LMSL01040001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04919 "KEGG COMPOUND"
is_a: CHEBI:25051
relationship: is_conjugate_acid_of CHEBI:58603

[Term]
id: CHEBI:27439
name: 3-deoxy-D-manno-octulosonyl-lipid IV(A)
alt_id: CHEBI:1496
alt_id: CHEBI:20009
is_a: CHEBI:25051

[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" EXACT [KEGG COMPOUND:]
synonym: "KDO2-lipid (A)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h111-112,129,131,133-134,136-137H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIXUKJUHGLIZGU-IORMSCNVDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMSL02000001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06026 "KEGG COMPOUND"
xref: Beilstein:8896076 "Beilstein Registry Number"
is_a: CHEBI:25051
relationship: has_functional_parent CHEBI:47040
relationship: is_conjugate_acid_of CHEBI:58540

[Term]
id: CHEBI:47762
name: phosphoethanolamine-Kdo2-lipid A
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h114-115,131,133,135-136,138-139,141H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSHAAWZSAOJXLM-VCBPOTCVDS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:27963

[Term]
id: CHEBI:28526
name: di(3-deoxy-D-manno-octulosonyl)-lipid IV(A)
alt_id: CHEBI:23657
alt_id: CHEBI:4477
is_a: CHEBI:25051

[Term]
id: CHEBI:27422
name: lauroyl-KDO2-lipid IV(A)
alt_id: CHEBI:25015
alt_id: CHEBI:6393
is_a: CHEBI:25051

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h95-96,107-108,110-111H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZQKNULLWNGMCW-DKVPXACDDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4305149 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h101-102,115-116,118H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMFWPVNDZMQXAY-IXSREVEYDK" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:47040
relationship: has_functional_parent CHEBI:46993
relationship: is_conjugate_acid_of CHEBI:58714
is_a: CHEBI:25051

[Term]
id: CHEBI:59104
name: phenolic glycolipid-1
def: "A major surface molecule of the leprosy bacillus 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" EXACT [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: "C63H110O19" 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(C)=O)OC(C)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:3292409 "PubMed citation"
is_a: CHEBI:35371

[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 a 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSZNVQSLPJJQJQ-UHTCQZBBBR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6193065 "PubMed citation"
is_a: CHEBI:35371
relationship: has_functional_parent CHEBI:59237
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:25174
name: mannooligosaccharide
synonym: "mannooligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:18913
name: (1->3)-alpha-D-mannooligosaccharide
synonym: "(1->3)-alpha-D-mannooligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:25174

[Term]
id: CHEBI:29111
name: alpha-D-mannosyl-(1->3)-(N-acetyl-alpha-D-glucosaminyl-alpha-D-mannosyl)-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose
alt_id: CHEBI:524
alt_id: CHEBI:11163
alt_id: CHEBI:18910
def: "A (1->3)-alpha-D-mannooligosaccharide that has formula C32H55NO26." []
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-mannose" 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" EXACT [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](C=O)[C@@H](O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C32H55NO26/c1-8(40)33-15-22(48)18(44)11(4-36)52-29(15)59-28-26(57-30-25(51)23(49)19(45)12(5-37)53-30)21(47)14(7-39)56-32(28)58-27-24(50)20(46)13(6-38)55-31(27)54-10(3-35)17(43)16(42)9(41)2-34/h3,9-32,34,36-39,41-51H,2,4-7H2,1H3,(H,33,40)/t9-,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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLHPJFBIGRSDJE-IIXBXSASDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04923 "KEGG COMPOUND"
is_a: CHEBI:22485
is_a: CHEBI:50126
is_a: CHEBI:18913

[Term]
id: CHEBI:18911
name: alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-D-mannose
is_a: CHEBI:18913
is_a: CHEBI:50126

[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:21433
alt_id: CHEBI:6677
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:22407
name: alpha-D-mannosyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-R
is_a: CHEBI:25174
is_a: CHEBI:22485

[Term]
id: CHEBI:25671
name: oligoglycosylglucose
is_a: CHEBI:50699

[Term]
id: CHEBI:22483
name: amino oligosaccharide
synonym: "amino oligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:50699

[Term]
id: CHEBI:22484
name: galactosamine oligosaccharide
synonym: "galactosamine oligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:22483

[Term]
id: CHEBI:16655
name: 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine
alt_id: CHEBI:20358
alt_id: CHEBI:11982
alt_id: CHEBI:1823
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" EXACT [ChEBI:]
synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine" EXACT [UniProt:]
synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,13u,14-/m0/s1/f/h15,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-ZOQGPYHRDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01310 "KEGG COMPOUND"
is_a: CHEBI:22480

is_a: CHEBI:22484

[Term]
id: CHEBI:22782
name: beta-D-galactosyl-(1->3)-N-acetyl-D-galactosamine
is_a: CHEBI:22484
is_a: CHEBI:22480

[Term]
id: CHEBI:22784
name: beta-D-galactosyl-(1->3)-N-acetyl-alpha-D-galactosamine
is_a: CHEBI:22782

[Term]
id: CHEBI:27716
name: beta-D-galactopyranosyl-(1->3)-N-acetyl-D-galactosamine
alt_id: CHEBI:22773
alt_id: CHEBI:10382
is_a: CHEBI:22782

[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" EXACT [IUPAC:]
synonym: "D-galactosyl-N-acetyl-beta-D-galactosamine" EXACT [UniProt:]
synonym: "D-Galactosyl-3-N-acetyl-beta-D-galactosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,14u/m1/s1/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-MUZJFVKNDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04610 "KEGG COMPOUND"
is_a: CHEBI:22480
is_a: CHEBI:22484

[Term]
id: CHEBI:35930
name: N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-D-galactose
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" EXACT [JCBN:]
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]1NC(C)=O)[C@@]([H])(O[C@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C20H35NO15/c1-6-12(27)16(31)17(32)20(33-6)35-10(5-24)18(13(28)8(26)3-22)36-19-11(21-7(2)25)15(30)14(29)9(4-23)34-19/h5-6,8-20,22-23,26-32H,3-4H2,1-2H3,(H,21,25)/t6-,8-,9-,10+,11-,12+,13+,14+,15-,16+,17-,18-,19-,20-/m1/s1/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLZWAAFMRTZQGV-BHKRXZAYDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27150
is_a: CHEBI:22484

[Term]
id: CHEBI:22485
name: glucosamine oligosaccharide
synonym: "glucosamine oligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:22483

[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" EXACT [KEGG COMPOUND:]
synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" EXACT [ChEBI:]
synonym: "3-(4-deoxy-beta-D-gluc-4-enuronosyl)-N-acetyl-D-glucosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLGJWSVWTWEWBJ-VYUKRAOLDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04794 "KEGG COMPOUND"
is_a: CHEBI:22480
is_a: CHEBI:22485

[Term]
id: CHEBI:18217
name: alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine
alt_id: CHEBI:10236
alt_id: CHEBI:12311
alt_id: CHEBI:22379
def: "A glucosamine oligosaccharide that has formula C20H35NO16." []
synonym: "alpha-D-Galp-(1->3)-beta-D-Galp-(1->4)-D-GlcNAc" EXACT [JCBN:]
synonym: "alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-galactosyl-1,3-beta-D-galactosyl-1,4-N-acetyl-D-glucosamine" EXACT [UniProt:]
synonym: "C20H35NO16" 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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,18u,19-,20+/m1/s1/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNISLDGFPWIBDF-FIMJORPLDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04847 "KEGG COMPOUND"
is_a: CHEBI:27150
is_a: CHEBI:22485

[Term]
id: CHEBI:17725
name: alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine
alt_id: CHEBI:22434
alt_id: CHEBI:10312
alt_id: CHEBI:12300
is_a: CHEBI:27150
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:22771
alt_id: CHEBI:13377
alt_id: CHEBI:12348
alt_id: CHEBI:22759
alt_id: CHEBI:10379
def: "A glucosamine oligosaccharide that has formula C26H45NO21." []
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: "beta-D-gal-(1->3)-beta-D-glcNAc-(1->3)-beta-D-gal-(1->4)-D-glc" EXACT [ChEBI:]
synonym: "beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc" EXACT [UniProt:]
synonym: "Lacto-N-tetraose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,23u,24+,25+,26+/m1/s1/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXQLFFDZXPOFPO-LKYQEWIXDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06371 "KEGG COMPOUND"
is_a: CHEBI:50126
is_a: CHEBI:22485

[Term]
id: CHEBI:27707
name: beta-D-galactopyranosyl-(1->3)-N-acetyl-D-glucosamine
alt_id: CHEBI:22758
alt_id: CHEBI:59076
alt_id: CHEBI:10378
alt_id: CHEBI:12349
alt_id: CHEBI:12353
def: "A disaccharide consisting of beta-D-galactose linked via a 13 glycosidic bond to N-acetyl-D-glucosamine." []
synonym: "beta-D-Galp-(1->3)-beta-D-GlcpNAc" EXACT [JCBN:]
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" EXACT [IUPAC:]
synonym: "Lacto-N-biose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Gal-(1->3)-D-GlcNAc" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMQPEDMEOBLSQB-FCZCJFSNDB" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00284 "KEGG GLYCAN"
xref: Beilstein:1356092 "Beilstein Registry Number"
xref: CiteXplore:2432147 "PubMed citation"
xref: KEGG COMPOUND:C06372 "KEGG COMPOUND"
is_a: CHEBI:22480
is_a: CHEBI:22485

[Term]
id: CHEBI:16153
name: N-acetyllactosamine
alt_id: CHEBI:7208
alt_id: CHEBI:12366
alt_id: CHEBI:12470
alt_id: CHEBI:613008
alt_id: CHEBI:12368
alt_id: CHEBI:22786
alt_id: CHEBI:21614
def: "A disaccharide consisting of beta-D-glucose having a D-galactose residue attached at the 4-position via a beta-linkage." []
synonym: "LacNAc" EXACT [IUPAC:]
synonym: "N-Acetyllactosamine" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Galactosyl-1,4-N-acetyl-D-glucosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFEUJDWYNGMDBV-WIFPFLDUDG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7706263 "PubMed citation"
xref: KEGG GLYCAN:G00246 "KEGG GLYCAN"
xref: CiteXplore:16966407 "PubMed citation"
xref: CiteXplore:14631106 "PubMed citation"
xref: Beilstein:1440779 "Beilstein Registry Number"
xref: CiteXplore:11181561 "PubMed citation"
xref: KEGG COMPOUND:C00611 "KEGG COMPOUND"
xref: KEGG COMPOUND:32181-59-2 "CAS Registry Number"
is_a: CHEBI:22485
is_a: CHEBI:25002

[Term]
id: CHEBI:52472
name: alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-D-glucosamine
def: "A glucosamine oligosaccharide 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26-27,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVXWGQLSDZJHFY-NLFGCUNGDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4899421 "Beilstein Registry Number"
xref: SUBMITTER:G00253 "KEGG GLYCAN"
is_a: CHEBI:22485
is_a: CHEBI:27150

[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" EXACT [ChEBI:]
is_a: CHEBI:27150
is_a: CHEBI:22483

[Term]
id: CHEBI:59264
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
def: "An amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLIUTTKWFPAPOF-UGVJVBFQDY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16098493 "PubMed citation"
is_a: CHEBI:59266
relationship: has_functional_parent CHEBI:28729

[Term]
id: CHEBI:59294
name: beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-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: "6-deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT [IUPAC:]
synonym: "beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc" EXACT [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lewis x trisaccharide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBBOZFUQJDYASD-GWPXGKANDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10992504 "PubMed citation"
xref: Beilstein:6080156 "Beilstein Registry Number"
is_a: CHEBI:59266

[Term]
id: CHEBI:59295
name: beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-beta-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: "beta-D-Gal-(1->3)-[alpha-L-Fuc-(1->4)]-beta-D-GlcNAc" EXACT [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" EXACT [ChEBI:]
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->4)-[beta-D-galactopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFDVGUXRLQWLJX-GWPXGKANDM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10992504 "PubMed citation"
xref: Beilstein:9105484 "Beilstein Registry Number"
is_a: CHEBI:59266

[Term]
id: CHEBI:59296
name: alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc
def: "An amino trisaccharide consisting of fucose, galactose and N-acetylglucosamine residues in a linear sequence." []
synonym: "6-deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT [IUPAC:]
synonym: "alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-beta-D-GlcNAc" EXACT [ChEBI:]
synonym: "H type I" EXACT [ChEBI:]
synonym: "alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->3)-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](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGSDFCKWGHNUSM-GRPBOOKKDD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10992504 "PubMed citation"
xref: Beilstein:5784996 "Beilstein Registry Number"
xref: DrugBank:DB04679 "DrugBank"
is_a: CHEBI:59266
relationship: has_role CHEBI:53000

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,37,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIECPUURYJLGLP-ALGKAGQTDM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11061033 "PubMed citation"
is_a: CHEBI:59266
relationship: has_role CHEBI:53000

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,37,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVTVYHKIIUBKPG-WNRSUYQTDD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11521056 "PubMed citation"
is_a: CHEBI:59266
relationship: has_role CHEBI:53000

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAJCMLMPKXXXJD-SAWXQXRADN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16032350 "PubMed citation"
is_a: CHEBI:59266
relationship: has_role CHEBI:53000

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFBOCFNNXZAZMN-DQALGCIIDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12427018 "PubMed citation"
is_a: CHEBI:59266

[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" EXACT [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 lactosamine that has formula C12H23NO10." []
synonym: "2-Amino-2-deoxy-4-O-beta-D-galactopyranosyl-D-glucose" EXACT [ChemIDplus:]
synonym: "beta-D-galactopyranosyl-(1->4)-D-glucosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "LacN" EXACT [JCBN:]
synonym: "beta-D-galactopyranosyl-(1->4)-2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H23NO10" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@]([H])(O)[C@@]([H])(N)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H23NO10/c13-4(1-14)7(18)11(5(17)2-15)23-12-10(21)9(20)8(19)6(3-16)22-12/h1,4-12,15-21H,2-3,13H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LAVNEPYDFKGEOD-JVCRWLNRBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13000-25-4 "CAS Registry Number"
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: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" EXACT [KEGG COMPOUND:]
synonym: "3-D-glucuronosyl-N(2),6-disulfo-beta-D-glucosamine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,21,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRPMVGCTWVCEFA-NBLYFBEODB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04674 "KEGG COMPOUND"
is_a: CHEBI:37878

is_a: CHEBI:21794
is_a: CHEBI:24405
is_a: CHEBI:22480

[Term]
id: CHEBI:30996
name: lactosediamine
def: "An amino disaccharide that has formula C12H24N2O9." []
synonym: "LacdiN" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUALREFPJJODHZ-WELRSGGNBN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22480

[Term]
id: CHEBI:23101
name: N,N'-diacetylchitobiose
synonym: "Chitobiose" RELATED [KEGG GLYCAN:]
synonym: "C16H28N2O11" RELATED FORMULA [ChEBI:]
xref: KEGG GLYCAN:G10336 "KEGG GLYCAN"
is_a: CHEBI:22480
relationship: has_functional_parent CHEBI:50674

[Term]
id: CHEBI:28681
name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine
alt_id: CHEBI:3597
def: "A N,N'-diacetylchitobiose that has formula C16H28N2O11." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-SQMUSTSKDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1443239 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01674 "KEGG COMPOUND"
is_a: CHEBI:23101
relationship: has_functional_parent CHEBI:50675

[Term]
id: CHEBI:50670
name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine
alt_id: CHEBI:595912
alt_id: CHEBI:50669
alt_id: CHEBI:41365
def: "A N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine that has formula C16H28N2O11." []
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)" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-TUGVMSSYDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1443242 "Beilstein Registry Number"
xref: MSDchem:CBS "MSDchem"
relationship: has_functional_parent CHEBI:50677
is_a: CHEBI:28681

[Term]
id: CHEBI:50672
name: N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine
def: "A N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDOJPCSDOXYJJF-CZPDXHHEDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1443243 "Beilstein Registry Number"
is_a: CHEBI:28681
relationship: has_functional_parent CHEBI:50676

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLJAKLUDUPBLGD-CNVONLPDDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:61689 "Beilstein Registry Number"
xref: ChemIDplus:35061-50-8 "CAS Registry Number"
is_a: CHEBI:23101
relationship: has_functional_parent CHEBI:50678

[Term]
id: CHEBI:50674
name: chitobiose
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLTSDROPCWIKKY-ZMYKSUFEBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1654149 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLTSDROPCWIKKY-APUCNYFVBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:7080013 "Beilstein Registry Number"
is_a: CHEBI:50675

[Term]
id: CHEBI:50677
name: beta-D-glucosaminyl-(1->4)-beta-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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLTSDROPCWIKKY-PMCTYKHCBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:5443421 "Beilstein Registry Number"
is_a: CHEBI:50675

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUALREFPJJODHZ-JTCHKQLLBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:577-76-4 "CAS Registry Number"
xref: Beilstein:43620 "Beilstein Registry Number"
is_a: CHEBI:50674

[Term]
id: CHEBI:52951
name: Ogawa disaccharide
def: "A disaccharide consisting of two (1->2)-linked 4,6-dideoxy-4-amino-alpha-D-mannopyranosyl residues with a 6-(methoxycarbonyl)hexyl group at the terminal anomeric position." []
synonym: "methyl 6-({3-O-benzyl-2-O-[3-O-benzyl-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl]-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl}oxy)hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vibrio Cholerae O1, serotype Ogawa disaccharide" EXACT [ChEBI:]
synonym: "C55H68N2O15" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C55H68N2O15/c1-35-44(56-50(60)41-28-31-64-52(70-41)39-23-13-6-14-24-39)47(66-33-37-19-9-4-10-20-37)46(59)54(68-35)72-49-48(67-34-38-21-11-5-12-22-38)45(36(2)69-55(49)63-30-18-8-17-27-43(58)62-3)57-51(61)42-29-32-65-53(71-42)40-25-15-7-16-26-40/h4-7,9-16,19-26,35-36,41-42,44-49,52-55,59H,8,17-18,27-34H2,1-3H3,(H,56,60)(H,57,61)/t35-,36-,41-,42-,44-,45-,46+,47+,48+,49+,52-,53-,54-,55+/m1/s1/f/h56-57H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUTFEJXAXXVAPV-RTEHUCJUDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:9467790 "Beilstein Registry Number"
xref: CiteXplore:16098493 "PubMed citation"
is_a: CHEBI:22480

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKCFKZFWLHKQKE-XRNXPECWDT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
is_a: CHEBI:22480

[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
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" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTERFMFUOAGHJK-WVOOVAMQDT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10880560 "PubMed citation"
xref: CiteXplore:8839176 "PubMed citation"
is_a: CHEBI:22480
relationship: has_functional_parent CHEBI:28729

[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" EXACT [IUPAC:]
synonym: "4,6-dideoxy-2-O-Me-3-C-Me-4-(2'-methoxypropionamido)-L-manno-hexp-(1->3)-Fuc" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXRMULXJDGUOQT-KJTDRPOWDS" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7496145 "PubMed citation"
is_a: CHEBI:22480
relationship: has_functional_parent CHEBI:2181

[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" EXACT [JCBN:]
synonym: "2-acetamido-2-deoxy-alpha-L-galactopyranuronosyl-(1->3)-2-acetamido-2,6-dideoxy-D-glucopyranose" EXACT [JCBN:]
synonym: "2-acetamido-3-O-(2-acetamido-2-deoxy-alpha-L-galactopyranosyluronic acid)-2,6-dideoxy-D-glucopyranose" EXACT [JCBN:]
synonym: "L-GalNAcA(alpha1-3)D-QuiNAc" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYZHKJQHXUZGSK-ZBKBNSBGDC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1698155 "PubMed citation"
is_a: CHEBI:22480
relationship: has_functional_parent CHEBI:59277

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRDWEEJXPNQGSD-FXOHLGJYDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15213154 "PubMed citation"
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" EXACT [IUPAC:]
synonym: "N-(2-methoxypropionyl)kansosaminyl-(1->3)-L-fucopyranose" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXRMULXJDGUOQT-CQOPGTGMDT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2411286 "PubMed citation"
is_a: CHEBI:22480

[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" EXACT [ChEBI:]
is_a: CHEBI:22483
is_a: CHEBI:35369

[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
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" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h52-56H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWPJZZSFXPRIME-YZOQIEAMDA" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16098493 "PubMed citation"
is_a: CHEBI:59268
relationship: has_functional_parent CHEBI:28729

[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. The sequence corresponds to the cell-wall polysaccharide of Group A Streptococcus." []
synonym: "beta-D-GlcNAc-(1->3)-[alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->2)]-alpha-L-Rha" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZTJANCLYUQLPP-ILUFYRIIDZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15186860 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTRKLCPYSIHRAV-ILUFYRIIDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:59268
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:36233
name: disaccharide
alt_id: CHEBI:23844
alt_id: CHEBI:4654
def: "A compound in which two monosaccharides are joined by a glycosidic bond." []
synonym: "disaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "disacaridos" EXACT [IUPAC:]
synonym: "disacarido" EXACT [ChEBI:]
synonym: "Disacharid" EXACT [ChEBI:]
synonym: "Disaccharid" EXACT [ChEBI:]
synonym: "Disaccharide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01911 "KEGG COMPOUND"
is_a: CHEBI:16646
is_a: CHEBI:50699

[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-galactose unit linked to 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOPULQLGJBVLHZ-ZFNKDFCADZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1398682 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "glycosyl rhamnose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFLUXFSSKVKHEL-OAAPHKSHBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1433315 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRAAUGYJHQVNBA-SMALESJGBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:11363564 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "alpha-L-Rhap-(1->2)-alpha-D-Galp" EXACT [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" EXACT [IUPAC:]
synonym: "2-O-(alpha-L-rhamnopyranosyl)-alpha-D-galactopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSRVRBXGIRFARR-QASCNTAFBL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9129157 "PubMed citation"
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-deoxy-4-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-alpha-D-manno-oct-2-ulopyranosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Dodo" EXACT [ChemIDplus:]
synonym: "Kdo2" EXACT [ChEBI:]
synonym: "3-Deoxyoctulosonic acid disaccharide" EXACT [ChemIDplus:]
synonym: "3-Deoxy-D-manno-octulosonic acid disaccharide" EXACT [ChemIDplus:]
synonym: "3-Deoxyoctulosonic acid-(alpha-2-4)-3-deoxyoctulosonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRIXLBAWSGGPTF-VORLPOLYDU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1372290 "PubMed citation"
xref: ChemIDplus:94722-74-4 "CAS Registry Number"
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: "3-deoxy-8-O-(3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSEWYZAGVUQKLQ-VORLPOLYDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1372290 "PubMed citation"
is_a: CHEBI:36233

[Term]
id: CHEBI:25441
name: mycothiols
is_a: CHEBI:36233
is_a: CHEBI:33261

[Term]
id: CHEBI:23843
name: disaccharide phosphate
synonym: "disaccharide phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816
is_a: CHEBI:36233

[Term]
id: CHEBI:25004
name: lactose phosphate
synonym: "lactose phosphates" EXACT [ChEBI:]
is_a: CHEBI:23843

[Term]
id: CHEBI:28339
name: lactose 6-phosphate
alt_id: CHEBI:6354
alt_id: CHEBI:25003
relationship: has_functional_parent CHEBI:17716
is_a: CHEBI:25004

[Term]
id: CHEBI:25143
name: maltose phosphate
synonym: "maltose phosphates" EXACT [ChEBI:]
is_a: CHEBI:23843

[Term]
id: CHEBI:15703
name: maltose 6'-phosphate
alt_id: CHEBI:6670
alt_id: CHEBI:25142
alt_id: CHEBI:6669
alt_id: CHEBI:14569
def: "A maltose phosphate that has formula C12H23O14P." []
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose 6'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maltose 6'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "maltose 6'-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-ZJFDXVKYDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02995 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17306

is_a: CHEBI:25143

[Term]
id: CHEBI:17888
name: 6-phospho-beta-D-glucosyl-(1->4)-D-glucose
alt_id: CHEBI:20755
alt_id: CHEBI:12230
def: "A disaccharide phosphate that has formula C12H23O14P." []
synonym: "cellobiose monophosphate" EXACT [ChEBI:]
synonym: "6'-O-phosphonocellobiose" EXACT [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" EXACT [IUPAC:]
synonym: "6'-phosphocellobiose" EXACT [ChEBI:]
synonym: "6-phospho-beta-D-glucoside-(1,4)-D-glucose" EXACT [ChEBI:]
synonym: "6-phospho-beta-D-glucosyl-(1,4)-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-BSFMFNSADK" EXACT InChIKey [ChEBI:]
xref: Beilstein:10613051 "Beilstein Registry Number"
is_a: CHEBI:23843
relationship: has_functional_parent CHEBI:17057


[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" EXACT [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" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITPHOIFCAFNCLL-YSGBVMPBDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04534 "KEGG COMPOUND"
is_a: CHEBI:17888
relationship: has_functional_parent CHEBI:36217

[Term]
id: CHEBI:27084
name: trehalose phosphate
synonym: "trehalose phosphates" EXACT [ChEBI:]
is_a: CHEBI:23843

[Term]
id: CHEBI:24405
name: glycosylglucose
synonym: "glycosylglucoses" EXACT [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" EXACT [JCBN:]
synonym: "beta-D-Xylp-(1->6)-D-Glc" EXACT [JCBN:]
synonym: "6-O-beta-D-Xylopyranosyl-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOPPYWGGTZVUFP-DLWPFLMGBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:26531-85-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08245 "KEGG COMPOUND"
is_a: CHEBI:24405

[Term]
id: CHEBI:27522
name: rutinose
alt_id: CHEBI:26586
alt_id: CHEBI:8924
def: "A glycosylglucose that has formula C12H22O10." []
synonym: "6-O-alpha-L-rhamnopyranosyl-D-glucose" EXACT [IUPAC:]
synonym: "alpha-L-rhamnopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-(6-deoxy-alpha-L-mannopyranosyl)-D-glucose" EXACT [IUPAC:]
synonym: "Rutinose" EXACT [KEGG COMPOUND:]
synonym: "C12H22O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(22-4)21-3-6(15)9(18)8(17)5(14)2-13/h2,4-12,14-20H,3H2,1H3/t4-,5-,6+,7-,8+,9+,10+,11+,12+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPYCUQCIDSHOHI-IFLAJBTPBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:90-74-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08247 "KEGG COMPOUND"
is_a: CHEBI:24405

[Term]
id: CHEBI:17057
name: cellobiose
alt_id: CHEBI:13952
alt_id: CHEBI:3522
alt_id: CHEBI:23061
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "4-beta-D-glucopyranosyl-D-glucopyranose" EXACT [ChemIDplus:]
synonym: "beta-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-cellobiose" EXACT [ChemIDplus:]
synonym: "D-glucosyl-beta-(1-4)-D-glucose" EXACT [ChemIDplus:]
synonym: "4-(beta-D-glucosido)-D-glucose" EXACT [ChemIDplus:]
synonym: "4-O-beta-D-glucopyranosyl-D-glucopyranose" EXACT [IUPAC:]
synonym: "cellose" EXACT [ChemIDplus:]
synonym: "D-(+)-cellobiose" EXACT [ChemIDplus:]
synonym: "Cellobiose" EXACT [KEGG COMPOUND:]
synonym: "1-beta-D-Glucopyranosyl-4-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-CUHNMECIBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292744 "Beilstein Registry Number"
xref: ChemIDplus:528-50-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00185 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:528-50-7 "CAS Registry Number"
is_a: CHEBI:24405

[Term]
id: CHEBI:28676
name: alpha-cellobiose
alt_id: CHEBI:10218
alt_id: CHEBI:22448
synonym: "4-O-beta-D-glucopyranosyl-alpha-D-glucopyranose" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-MFRLZQSSBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06421 "KEGG COMPOUND"
xref: Beilstein:1292751 "Beilstein Registry Number"
is_a: CHEBI:17057

[Term]
id: CHEBI:36217
name: beta-cellobiose
alt_id: CHEBI:10358
alt_id: CHEBI:35462
alt_id: CHEBI:41353
alt_id: CHEBI:22836
synonym: "4-O-beta-D-glucopyranosyl-beta-D-glucopyranose" EXACT [IUPAC:]
synonym: "beta-Cellobiose" EXACT [KEGG COMPOUND:]
synonym: "1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "CELLOBIOSE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-QRZGKKJRBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06422 "KEGG COMPOUND"
xref: Gmelin:1149290 "Gmelin Registry Number"
xref: Beilstein:90840 "Beilstein Registry Number"
xref: MSDchem:CBI "MSDchem"
is_a: CHEBI:17057

[Term]
id: CHEBI:28053
name: melibiose
alt_id: CHEBI:6733
alt_id: CHEBI:25182
alt_id: CHEBI:20943
def: "A disaccharide formed by an alpha linkage between D-galactose and D-glucose." []
synonym: "D-Melibiose" EXACT [ChemIDplus:]
synonym: "alpha-D-Galp-(1->6)-D-Glu" EXACT [IUPAC:]
synonym: "6-O-alpha-D-galactopyranosyl-D-glucose" EXACT [IUPAC:]
synonym: "Melibiose" EXACT [KEGG COMPOUND:]
synonym: "6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-galactopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYRXSINWFIIFAE-GFRRCQKTBL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3290105 "PubMed citation"
xref: KEGG COMPOUND:585-99-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05402 "KEGG COMPOUND"
is_a: CHEBI:24405

[Term]
id: CHEBI:17306
name: maltose
alt_id: CHEBI:25144
alt_id: CHEBI:6668
alt_id: CHEBI:14568
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "D-(+)-maltose" EXACT [ChemIDplus:]
synonym: "Cextromaltose" EXACT [NIST Chemistry WebBook:]
synonym: "4-O-alpha-D-glucopyranosyl-D-glucose" EXACT [NIST Chemistry WebBook:]
synonym: "D-maltose" EXACT [NIST Chemistry WebBook:]
synonym: "4-(alpha-D-glucosido)-D-glucose" EXACT [NIST Chemistry WebBook:]
synonym: "4-O-alpha-D-glucopyranosyl-D-glucopyranose" EXACT [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(alpha-D-glucopyranosido)-alpha-glucopyranose" EXACT [NIST Chemistry WebBook:]
synonym: "Malzzucker" EXACT [ChEBI:]
synonym: "alpha-D-Glcp-(1->4)-D-Glcp" EXACT [IUPAC:]
synonym: "maltobiose" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-malt sugar" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Maltose" EXACT [KEGG COMPOUND:]
synonym: "Malt sugar" EXACT [KEGG COMPOUND:]
synonym: "1-alpha-D-Glucopyranosyl-4-alpha-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-PICCSMPSBQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:69-79-4 "CAS Registry Number"
xref: Beilstein:1292747 "Beilstein Registry Number"
xref: ChemIDplus:69-79-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00208 "KEGG COMPOUND"
xref: KEGG COMPOUND:69-79-4 "CAS Registry Number"
is_a: CHEBI:24405

[Term]
id: CHEBI:13714
name: 1-O-acetylmaltose
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" EXACT [IUPAC:]
synonym: "6-O-acetyl-alpha-D-glucopyranosyl-(1->4)-D-glucose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBQSGZSHVKFNMZ-DURRTVQMBM" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17306

[Term]
id: CHEBI:2411
name: 1-O-acetyl-alpha-maltose
def: "A 1-O-acetylmaltose that has formula C14H24O12." []
synonym: "Acetyl-maltose" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-glucopyranosyl-(1->4)-1-O-acetyl-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-acetyl-4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBQSGZSHVKFNMZ-SASNSOKNBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02130 "KEGG COMPOUND"
is_a: CHEBI:13714
relationship: has_functional_parent CHEBI:18167

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBQSGZSHVKFNMZ-FDVDPPCYBZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:13714
relationship: has_functional_parent CHEBI:18147

[Term]
id: CHEBI:18167
name: alpha-maltose
alt_id: CHEBI:10300
alt_id: CHEBI:22463
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" EXACT [IUPAC:]
synonym: "4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranose" EXACT [IUPAC:]
synonym: "alpha-Maltose" EXACT [KEGG COMPOUND:]
synonym: "alpha-Malt sugar" EXACT [KEGG COMPOUND:]
synonym: "MALTOSE" EXACT [MSDchem:]
synonym: "alpha-maltose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-ASMJPISFBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292753 "Beilstein Registry Number"
xref: Gmelin:1485260 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00897 "KEGG COMPOUND"
xref: KEGG COMPOUND:69-79-4 "CAS Registry Number"
xref: MSDchem:MAL "MSDchem"
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" EXACT [IUPAC:]
synonym: "alpha-D-Glcp-(1->4)-beta-D-Glcp" EXACT [IUPAC:]
synonym: "alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-maltose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-QUYVBRFLBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5758727 "Beilstein Registry Number"
xref: Beilstein:90844 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01971 "KEGG COMPOUND"
xref: Gmelin:1617409 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,11u,12-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-XPGIIWREBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:554-91-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08240 "KEGG COMPOUND"
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" EXACT [JCBN:]
synonym: "alpha-D-glucopyranosyl-(1->6)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isomaltose" EXACT [KEGG COMPOUND:]
synonym: "Brachiose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYRXSINWFIIFAE-YJOKQAJEBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:499-40-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00252 "KEGG COMPOUND"
is_a: CHEBI:24405

[Term]
id: CHEBI:18411
name: laminarabiose
alt_id: CHEBI:11747
alt_id: CHEBI:6363
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" EXACT [JCBN:]
synonym: "3-O-(beta-D-Glucopyranosyl)-D-glucose" EXACT [ChemIDplus:]
synonym: "Laminarabiose" EXACT [ChemIDplus:]
synonym: "Laminaribiose" EXACT [ChemIDplus:]
synonym: "beta-D-glucopyranosyl-(1->3)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Laminaribiose" EXACT [KEGG COMPOUND:]
synonym: "Laminariaceae" EXACT [KEGG COMPOUND:]
synonym: "3-beta-D-Glucosyl-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-LCOYTZNXBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34980-39-7 "CAS Registry Number"
xref: Beilstein:1292730 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02048 "KEGG COMPOUND"
xref: KEGG COMPOUND:34980-39-7 "CAS Registry Number"
is_a: CHEBI:24405

[Term]
id: CHEBI:17716
name: lactose
alt_id: CHEBI:22460
alt_id: CHEBI:25005
alt_id: CHEBI:14497
alt_id: CHEBI:10380
alt_id: CHEBI:613009
alt_id: CHEBI:27755
alt_id: CHEBI:22760
alt_id: CHEBI:10296
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: "Lac" EXACT [JCBN:]
synonym: "milk sugar" EXACT [NIST Chemistry WebBook:]
synonym: "Milchzucker" EXACT [ChEBI:]
synonym: "4-(beta-D-galactosido)-D-glucose" EXACT [NIST Chemistry WebBook:]
synonym: "Laktose" EXACT [ChEBI:]
synonym: "beta-D-galactopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-lactose" EXACT [NIST Chemistry WebBook:]
synonym: "Laktobiose" EXACT [ChEBI:]
synonym: "4-O-beta-D-galactopyranosyl-D-glucose" EXACT [IUPAC:]
synonym: "D-lactose" EXACT [ChemIDplus:]
synonym: "beta-D-Galp-(1->4)-D-Glcp" EXACT [IUPAC:]
synonym: "lactobiose" EXACT [NIST Chemistry WebBook:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-QKKXKWKRBM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2432147 "PubMed citation"
xref: Beilstein:1292745 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:63-42-3 "CAS Registry Number"
xref: ChemIDplus:63-42-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06373 "KEGG COMPOUND"
xref: ChEMBL:19053747 "PubMed citation"
xref: Gmelin:882872 "Gmelin Registry Number"
is_a: CHEBI:24405

[Term]
id: CHEBI:55481
name: lactobionic acid
def: "A disaccharide formed between beta-Dgalactose and D-gluconic acid." []
synonym: "4-(beta-D-Galactosido)-D-gluconic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYTUSYBCFIZPBE-PVQGEDNDDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:96-82-2 "CAS Registry Number"
is_a: CHEBI:24405
relationship: has_role CHEBI:22586
relationship: has_functional_parent CHEBI:17716

[Term]
id: CHEBI:36219
name: alpha-lactose
alt_id: CHEBI:425746
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" EXACT [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-alpha-D-Glcp" EXACT [IUPAC:]
synonym: "LACTOSE" RELATED [MSDchem:]
synonym: "Lactose" EXACT [KEGG COMPOUND:]
synonym: "1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose" EXACT [KEGG COMPOUND:]
synonym: "Milk sugar" EXACT [KEGG COMPOUND:]
synonym: "Anhydrous lactose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-XLOQQCSPBD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2432147 "PubMed citation"
xref: Beilstein:5758726 "Beilstein Registry Number"
xref: Beilstein:90842 "Beilstein Registry Number"
xref: MSDchem:LBT "MSDchem"
xref: KEGG COMPOUND:C00243 "KEGG COMPOUND"
is_a: CHEBI:17716

[Term]
id: CHEBI:36218
name: beta-lactose
alt_id: CHEBI:43665
alt_id: CHEBI:22846
alt_id: CHEBI:177092
alt_id: CHEBI:10428
alt_id: CHEBI:35463
def: "The beta-anomer of lactose." []
synonym: "4-O-beta-D-galactopyranosyl-beta-D-glucopyranose" EXACT [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" EXACT [IUPAC:]
synonym: "LACTOSE" RELATED [MSDchem:]
synonym: "beta-Lactose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Lactose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-DCSYEGIMBP" EXACT InChIKey [ChEBI:]
xref: Gmelin:342369 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:5965-66-2 "CAS Registry Number"
xref: Beilstein:90841 "Beilstein Registry Number"
xref: MSDchem:LAT "MSDchem"
xref: ChemIDplus:5965-66-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01970 "KEGG COMPOUND"
xref: KEGG COMPOUND:5965-66-2 "CAS Registry Number"
is_a: CHEBI:17716

[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" EXACT [IUPAC:]
synonym: "6-O-beta-D-galactopyranosyl-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,11u,12-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-PXWKHHODBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292777 "Beilstein Registry Number"
xref: ChemIDplus:645-03-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "6-O-beta-D-galactopyranosyl-beta-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-VHBGUFLRBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4297671 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->6)-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->6)-alpha-D-Glcp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-HPMVBDDHBJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36229

[Term]
id: CHEBI:7570
name: nigerose
def: "A glycosylglucose that has formula C12H22O11." []
synonym: "Sakebiose" EXACT [KEGG COMPOUND:]
synonym: "3-O-alpha-D-glucopyranosyl-D-glucose" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGEHCIVVZVBCLE-NIKVEEOSBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01518 "KEGG COMPOUND"
xref: KEGG COMPOUND:497-48-3 "CAS Registry Number"
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: "6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranose" EXACT [UniProt:]
synonym: "beta-Primeverose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYNRIDLOTGRNML-IGQSMMPPBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11535 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "O-alpha-L-Arabinopyranosyl-(1-6)-beta-D-glucopyranose" EXACT [KEGG COMPOUND:]
synonym: "Vicianose" EXACT [KEGG COMPOUND:]
synonym: "vicianose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYNRIDLOTGRNML-ULAALWPKBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:14116-69-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01625 "KEGG COMPOUND"
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-beta-D-glucopyranose" EXACT [KEGG COMPOUND:]
synonym: "2-O-beta-D-glucopyranosyl-D-glucose" EXACT [JCBN:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZDOWFGHCNHPQD-VNNZMYODBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08250 "KEGG COMPOUND"
xref: KEGG COMPOUND:534-46-3 "CAS Registry Number"
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: "2-O-alpha-D-glucopyranosyl-D-glucose" EXACT [JCBN:]
synonym: "2-O-alpha-D-Glucopyranosyl-D-glucose" EXACT [ChemIDplus:]
synonym: "alpha-D-glucopyranosyl-(1->2)-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-alpha-D-glucosyl-D-glucose" EXACT [UniProt:]
synonym: "C12H22O11" RELATED FORMULA [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZDOWFGHCNHPQD-OQPGPFOOBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-29-6 "CAS Registry Number"
is_a: CHEBI:24405

[Term]
id: CHEBI:24957
name: keto-disaccharide
is_a: CHEBI:36233

[Term]
id: CHEBI:27571
name: 3-ketolactose
alt_id: CHEBI:1567
alt_id: CHEBI:20097
is_a: CHEBI:24957

[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" EXACT [ChEBI:]
synonym: "2-O-(6-deoxy-alpha-L-galactopyranosyl)-D-galactose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQEBASLZIGFWEU-YYXBYDBJBQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35317

[Term]
id: CHEBI:36226
name: beta-D-galactopyranosyl-(1->4)-D-galactopyranose
def: "A glycosylgalactose that has formula C12H22O11." []
synonym: "beta-D-galactopyranosyl-(1->4)-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-D-galactose" EXACT [IUPAC:]
synonym: "beta-D-Galp-(1->4)-D-Galp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,11u,12+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-ZHWHIEPGBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292748 "Beilstein Registry Number"
is_a: CHEBI:35317

[Term]
id: CHEBI:41034
name: beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose
alt_id: CHEBI:36225
alt_id: CHEBI:41028
def: "A beta-D-galactopyranosyl-(1->4)-D-galactopyranose that has formula C12H22O11." []
synonym: "4-O-beta-D-galactopyranosyl-beta-D-galactopyranose" EXACT [IUPAC:]
synonym: "beta-D-Galp-(1->4)-beta-D-Galp" EXACT [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "GALACTOBIOSE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-WWZHPTPQBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292756 "Beilstein Registry Number"
xref: MSDchem:B2G "MSDchem"
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" EXACT [IUPAC:]
synonym: "beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Galp-(1->4)-alpha-D-Galp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-RIGQTLCVBE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1625921 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-OVEBFGLABO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1435368 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05400 "KEGG COMPOUND"
is_a: CHEBI:35317

[Term]
id: CHEBI:53651
name: alpha-D-galactosyl-(1->3)-D-galactose
def: "A disaccharide comprising two galactose residues in an alpha1->3 linkage" []
synonym: "galactose-alpha-1,3-galactose" EXACT [ChEBI:]
synonym: "galalpha1,3gal" EXACT [ChEBI:]
synonym: "3-O-alpha-D-galactopyranosyl-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-alpha-D-Galactopyranosyl-D-galactose" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-SDOYDPJRBZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:19070355 "PubMed citation"
is_a: CHEBI:35317

[Term]
id: CHEBI:59314
name: alpha-Gal-(1->4)-beta-Gal
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)-Gal" EXACT [ChEBI:]
synonym: "alpha-Galp-(1->4)-beta-Galp" EXACT [ChEBI:]
synonym: "4-O-alpha-D-galactopyranosyl-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-IBLCYFAMBP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16966407 "PubMed citation"
xref: Beilstein:4845050 "Beilstein Registry Number"
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: "4-O-D-glucosyl-D-mannose" EXACT [IUPAC:]
synonym: "D-glucosyl-(1->4)-D-mannose" EXACT IUPAC_NAME [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-BCCCUVNOBR" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-LNCRCTFVBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292742 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "beta-D-glucopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-beta-D-glucopyranosyl-beta-D-mannopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-FIYDWFNZBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02964 "KEGG COMPOUND"
xref: Beilstein:90834 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-GYTUWWIQBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:90837 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-CSANKMNABE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4845049 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-KDNKLTIEBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:90839 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-DKBJLJRDBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6067391 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKXNBNKWCZZMJT-IEGVJGBQBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1295926 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKXNBNKWCZZMJT-BBFNFCGLBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:93793 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKXNBNKWCZZMJT-VOXHDCLVBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:93790 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-ZILAPFJRBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292728 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-WVUQMAKNBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6701548 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "alpha-D-Glucosyl-(1,3)-D-mannose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-WPMDEUETBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04147 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIWPGCMGAMJNRG-WFWZRYPHBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5482416 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,11u,12+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-VFLQCZKYBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292743 "Beilstein Registry Number"
xref: ChemIDplus:14417-51-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "beta-D-mannopyranosyl-(1->4)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "MANNOBIOSE" EXACT [MSDchem:]
synonym: "Mannobiose" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-PZPXDAEZBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:90836 "Beilstein Registry Number"
xref: MSDchem:MAB "MSDchem"
xref: KEGG COMPOUND:C01728 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUBGYTABKSRVRQ-TYAPZPMWBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5290491 "Beilstein Registry Number"
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" EXACT [MSDchem:]
synonym: "beta-D-galactopyranosyl-(1->6)-beta-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-beta-D-galactopyranosyl-beta-D-mannopyranose" EXACT [IUPAC:]
synonym: "beta-D-Galp-(1->6)-beta-D-Manp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-URLJEOCPBQ" EXACT InChIKey [ChEBI:]
xref: MSDchem:LAK "MSDchem"
is_a: CHEBI:35318

[Term]
id: CHEBI:53445
name: 6-alpha-D-mannopyranosyl-D-mannopyranose
def: "A glycosylmannose compound having two D-mannopyranose residues attached via an alpha-(1->6)-linkage." []
synonym: "6-O-alpha-D-mannopyranosyl-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "M2(6)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLRVVLDZNNYCBX-FZFXURTHBX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
xref: Beilstein:1292769 "Beilstein Registry Number"
is_a: CHEBI:35318

[Term]
id: CHEBI:53451
name: 3-alpha-D-mannopyranosyl-D-mannopyranose
def: "A glycosylmannose compound having two D-mannopyranose residues attached via an alpha-(1->3)-linkage." []
synonym: "M2(3)" EXACT [ChEBI:]
synonym: "3-O-alpha-D-mannopyranosyl-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(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIGJYVCQYDKYDW-VXSGSMIHBP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
xref: Beilstein:1435318 "Beilstein Registry Number"
is_a: CHEBI:35318

[Term]
id: CHEBI:59286
name: alpha-tyvelopyranosyl-(1->3)-alpha-D-mannopyranoside
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" EXACT [ChEBI:]
synonym: "3-O-(3,6-dideoxy-alpha-D-mannopyranosyl)-alpha-D-mannopyranose" EXACT [ChEBI:]
synonym: "alpha-Tyvp-(1->3)-alpha-D-Manp" EXACT [ChEBI:]
synonym: "3-O-alpha-tyvelopyranosyl-alpha-D-mannopyranose" EXACT [IUPAC:]
synonym: "3-O-(3,6-dideoxy-alpha-D-arabino-hexopyranosyl)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVRWXXYMZHICKL-JEFBLGPNBH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:4139117 "PubMed citation"
is_a: CHEBI:35318

[Term]
id: CHEBI:35378
name: glycosylfructose
synonym: "glycosylfructoses" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "6-O-alpha-D-Glucopyranosyl-D-fructofuranose" EXACT [KEGG COMPOUND:]
synonym: "6-O-alpha-D-glucopyranosyl-D-fructofuranose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVXPPJIGRGXGCY-TZLCEDOOBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01742 "KEGG COMPOUND"
xref: KEGG COMPOUND:13718-94-0 "CAS Registry Number"
xref: KEGG COMPOUND:15132-06-6 "CAS Registry Number"
xref: Beilstein:1435314 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVXPPJIGRGXGCY-DJHAAKORBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:31667 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVXPPJIGRGXGCY-IPFGBZKGBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1435315 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "alpha-D-Glcp-(1->3)-D-Fru" EXACT [JCBN:]
synonym: "3-O-alpha-D-glucopyranosyl-D-fructose" EXACT [JCBN:]
synonym: "alpha-D-glucopyranosyl-(1->3)-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-Turanose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RULSWEULPANCDV-PIXUTMIVBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:547-25-1 "CAS Registry Number"
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" EXACT INN [ChemIDplus:]
synonym: "lactulosa" EXACT INN [ChemIDplus:]
synonym: "4-O-beta-D-Galactopyranosyl-D-fructose" EXACT [ChemIDplus:]
synonym: "Lactulose" EXACT [KEGG COMPOUND:]
synonym: "4-O-beta-D-galactopyranosyl-beta-D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-beta-D-Galactopyranosyl-D-fructofuranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCQLYHFGKNRPGE-FCVZTGTOBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07064 "KEGG COMPOUND"
xref: ChemIDplus:4618-18-2 "CAS Registry Number"
xref: KEGG GLYCAN:G03573 "KEGG GLYCAN"
xref: Beilstein:93773 "Beilstein Registry Number"
xref: CiteXplore:2432147 "PubMed citation"
xref: KEGG DRUG:D00352 "KEGG DRUG"
xref: DrugBank:DB00581 "DrugBank"
xref: KEGG COMPOUND:4618-18-2 "CAS Registry Number"
xref: ChEMBL:11020286 "PubMed citation"
is_a: CHEBI:35378
relationship: has_role CHEBI:50503
relationship: has_role CHEBI:55324

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLLUIOQFQQEFOI-MUZJKTBQBL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7496145 "PubMed citation"
is_a: CHEBI:35380

[Term]
id: CHEBI:50126
name: tetrasaccharide
alt_id: CHEBI:9503
alt_id: CHEBI:26934
synonym: "tetrasaccharides" EXACT [ChEBI:]
synonym: "Tetrasaccharide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06768 "KEGG COMPOUND"
is_a: CHEBI:50699

[Term]
id: CHEBI:2376
name: acarbose
alt_id: CHEBI:520634
def: "A tetrasaccharide that has formula C25H43NO18." []
synonym: "Precose" EXACT [ChemIDplus:]
synonym: "acarbosa" EXACT INN [ChemIDplus:]
synonym: "Precose" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "Glucobay" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUFXOAAUWZOOIT-JMPDRRIHBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56180-94-0 "CAS Registry Number"
xref: KEGG COMPOUND:56180-94-0 "CAS Registry Number"
xref: DrugBank:DB00284 "DrugBank"
xref: KEGG DRUG:D00216 "KEGG DRUG"
xref: Patent:US4062950 "Patent"
xref: KEGG COMPOUND:C06802 "KEGG COMPOUND"
xref: Patent:DE2347782 "Patent"
is_a: CHEBI:50126
relationship: has_role CHEBI:50628
relationship: has_role CHEBI:50627

[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 tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all having beta-D-configuration." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXQLFFDZXPOFPO-SZDVWYPNDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1398682 "PubMed citation"
is_a: CHEBI:50126

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTORCXNYVSITPJ-QXZCLGOCDJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
is_a: CHEBI:50126

[Term]
id: CHEBI:53687
name: tetragalactose
def: "A tetrasaccharide comprising four galactose residues in sequential beta(1->4) linkage." []
synonym: "tetragalactose" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUEWUZLMQUOBSB-BCCVJZSNBA" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16937053 "PubMed citation"
is_a: CHEBI:50126

[Term]
id: CHEBI:59045
name: alpha-L-fucopyranosyl-(1->3)-[alpha-L-fucopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose
def: "A cancer-associated, tetrasaccharide antigen comprising galactose, N-acetylglucosamine (Nag) and 2 fucose residues, which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the Nag residue is a key feature of its structure." []
synonym: "Lewis Y" EXACT [ChEBI:]
synonym: "Lewis Y tetrasaccharide" EXACT [ChEBI:]
synonym: "Le(y)" EXACT [ChEBI:]
synonym: "Fucalpha1-2Galbeta1-4(Fucalpha1-2)GlcNAc" EXACT [ChEBI:]
synonym: "Fucalpha1-3(Fucalpha1-2Galbeta1-4)GclNAc" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRHNADOZAAWYLV-KOJFWEQVDQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7664109 "PubMed citation"
is_a: CHEBI:50126
relationship: has_role CHEBI:59132

[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" EXACT [ChEBI:]
synonym: "nLe(y)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYEHUDFSLYCYMM-RDXQQVRPDC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7664109 "PubMed citation"
is_a: CHEBI:50126

[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." []
synonym: "alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp" EXACT [ChEBI:]
synonym: "GD3 carbohydrate moiety" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,53,55H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IESOVNOGVZBLMG-KLZAPWJLDD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12183547 "PubMed citation"
xref: Beilstein:5326295 "Beilstein Registry Number"
is_a: CHEBI:50126

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCXIEPLIUZXCMD-XYMYADOIDH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11854201 "PubMed citation"
xref: Beilstein:5721191 "Beilstein Registry Number"
is_a: CHEBI:50126

[Term]
id: CHEBI:59220
name: N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucose
def: "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" EXACT [ChEBI:]
synonym: "(Gal)1(GalNAc)1(Glc)1(Neu5Ac)1" EXACT [KEGG GLYCAN:]
synonym: "GM2 carbohydrate moiety" EXACT [ChEBI:]
synonym: "beta-D-GlcpNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Galp-(1->4)-beta-D-Glcp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWLQYBRROKYXCE-MAVJTBPZDF" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G02267 "KEGG GLYCAN"
xref: CiteXplore:10949532 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVKKLZMEZUGKOE-SHOVVSDRBG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12435690 "PubMed citation"
xref: Beilstein:4222742 "Beilstein Registry Number"
is_a: CHEBI:50126
relationship: has_role CHEBI:53000

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVKKLZMEZUGKOE-JCFPIJKIBZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12435690 "PubMed citation"
is_a: CHEBI:50126
relationship: has_role CHEBI:53000

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZBSZCXQNKTYPL-SVFIKMPHDL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9129157 "PubMed citation"
is_a: CHEBI:50126

[Term]
id: CHEBI:59299
name: alpha-L-Rhap-(1->2)-alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->3)-beta-D-GlcpNAc
def: "A tetrasaccharide consisting of three rhamnose residues and a N-acetylglucosamine residue at the reducing end in a linear sequence." []
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" EXACT [IUPAC:]
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: "alpha-L-Rha-(1->2)-alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTJMWWBYJZRONA-UXEWCDGEDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:5719902 "Beilstein Registry Number"
xref: CiteXplore:15186860 "PubMed citation"
is_a: CHEBI:50126

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,48,50,52H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXXZRGFHXXHASW-PYLKPUKADQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11061033 "PubMed citation"
is_a: CHEBI:50126
relationship: has_role CHEBI:53000

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h46,48,50,52H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKGRFALHFGFSIL-KHIQFWPJDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11061033 "PubMed citation"
is_a: CHEBI:50126
relationship: has_role CHEBI:53000

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVMKRQZFPOKFFY-UXEWCDGEDP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2438343 "PubMed citation"
is_a: CHEBI:50126

[Term]
id: CHEBI:17164
name: stachyose
alt_id: CHEBI:9248
alt_id: CHEBI:26749
alt_id: CHEBI:15105
def: "A tetrasaccharide that has formula C24H42O21." []
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" EXACT [JCBN:]
synonym: "Stachyose" EXACT [KEGG COMPOUND:]
synonym: "O-alpha-D-galactopyranosyl-(1->6)o-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranoside" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQZIYBXSHAGNOE-XNSRJBNMBB" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00278 "KEGG GLYCAN"
xref: KEGG COMPOUND:C01613 "KEGG COMPOUND"
xref: KEGG COMPOUND:470-55-3 "CAS Registry Number"
xref: KEGG COMPOUND:10094-58-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "1F-alpha-D-Galactosylraffinose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGKIRQHUZIZMIP-XNSRJBNMBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03971 "KEGG COMPOUND"
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:10234
alt_id: CHEBI:22377
is_a: CHEBI:50126

[Term]
id: CHEBI:28460
name: maltotetraose
alt_id: CHEBI:25145
alt_id: CHEBI:6671
is_a: CHEBI:50126

[Term]
id: CHEBI:17631
name: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp
alt_id: CHEBI:525
alt_id: CHEBI:11164
def: "A tetrasaccharide that has formula C24H42O21." []
synonym: "alpha-D-Manp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp" EXACT [JCBN:]
synonym: "alpha-D-mannopyranosyl-(1->3)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-alpha-D-Mannosyl-1,2-alpha-D-mannosyl-1,2-alpha-D-mannosyl-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "C24H42O21" RELATED FORMULA [KEGG COMPOUND:]
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]2O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXPDEZAEUSDDQF-YCPSAUHXBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04861 "KEGG COMPOUND"
is_a: CHEBI:50126

[Term]
id: CHEBI:27150
name: trisaccharide
synonym: "trisaccharides" EXACT [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" EXACT [ChEBI:]
synonym: "1F-beta-D-Fructosylsucrose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKVUDSJSOXZCJX-VUOLFOLFBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03661 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "6(F)-alpha-D-galactosylsucrose" RELATED [UniProt:]
synonym: "6F-alpha-D-galactosylsucrose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIBVDXPSJBYJFT-ZQSKZDJDBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:470-57-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03848 "KEGG COMPOUND"
is_a: CHEBI:27150

[Term]
id: CHEBI:28782
name: gentianose
alt_id: CHEBI:10372
alt_id: CHEBI:22765
def: "A trisaccharide that has formula C18H32O16." []
synonym: "beta-D-Glcp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" EXACT [JCBN:]
synonym: "beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" EXACT [KEGG COMPOUND:]
synonym: "Gentianose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-fructofuranosyl beta-D-glucopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUPFEKGTMRGPLJ-WSCXOGSTBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:25954-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08239 "KEGG COMPOUND"
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:27931
name: maltotriose
alt_id: CHEBI:43937
alt_id: CHEBI:6672
alt_id: CHEBI:25146
def: "A trisaccharide that has formula C18H32O16." []
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" EXACT [IUPAC:]
synonym: "MALTOTRIOSE" EXACT [MSDchem:]
synonym: "Maltotriose" EXACT [KEGG COMPOUND:]
synonym: "Amylotriose" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-PXXRMHSHBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1275025 "Beilstein Registry Number"
xref: MSDchem:MLR "MSDchem"
xref: KEGG COMPOUND:C01835 "KEGG COMPOUND"
xref: KEGG COMPOUND:1109-28-0 "CAS Registry Number"
xref: ChemIDplus:1109-28-0 "CAS Registry Number"
is_a: CHEBI:27150

[Term]
id: CHEBI:27649
name: isomaltotriose
alt_id: CHEBI:24902
alt_id: CHEBI:6027
def: "A maltotriose that has formula C18H32O16." []
synonym: "Isomaltotri-itol" EXACT [KEGG COMPOUND:]
synonym: "Isomaltosaccharide" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZWBNHMXJMCXLU-BLAUPYHCBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3371-50-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02160 "KEGG COMPOUND"
is_a: CHEBI:27931

[Term]
id: CHEBI:16634
name: raffinose
alt_id: CHEBI:49843
alt_id: CHEBI:8771
alt_id: CHEBI:26521
alt_id: CHEBI:15015
alt_id: CHEBI:397485
def: "A trisaccharide composed of D-galactose, D-fructose, and Dglucose." []
synonym: "alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosyl beta-D-fructofuranoside" EXACT [JCBN:]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Glcp-(1<->2)-beta-D-Fruf" EXACT [JCBN:]
synonym: "beta-D-fructofuranosyl alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melitriose" EXACT [KEGG COMPOUND:]
synonym: "Gossypose" EXACT [KEGG COMPOUND:]
synonym: "6G-alpha-D-galactosylsucrose" EXACT [KEGG COMPOUND:]
synonym: "Raffinose" EXACT [KEGG COMPOUND:]
synonym: "Melitose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUPFEKGTMRGPLJ-ZQSKZDJDBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:512-69-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00492 "KEGG COMPOUND"
xref: KEGG COMPOUND:512-69-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWIZNVHXZXRPDR-GORMUSACBM" EXACT InChIKey [ChEBI:]
xref: MSDchem:GFG "MSDchem"
is_a: CHEBI:27150

[Term]
id: CHEBI:6731
name: melezitose
alt_id: CHEBI:469499
def: "A trisaccharide that has formula C18H32O16." []
synonym: "O-alpha-D-glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "alpha-D-glucopyranosyl-(1->3)-beta-D-fructofuranosyl alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melizitose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWIZNVHXZXRPDR-WSCXOGSTBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08243 "KEGG COMPOUND"
xref: KEGG COMPOUND:597-12-6 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNRUEZIDUKQGRH-YZUCMPLFBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1411190 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08251 "KEGG COMPOUND"
xref: KEGG COMPOUND:546-60-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Panose" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-glucopyranosyl-(1->6)-alpha-D-glucopyranosyl-(1->4)-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->4)-D-Glcp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCLAHGAZPPEVDX-MQHGYYCBBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00713 "KEGG COMPOUND"
xref: Beilstein:100481 "Beilstein Registry Number"
xref: KEGG COMPOUND:33401-87-5 "CAS Registry Number"
is_a: CHEBI:27150

[Term]
id: CHEBI:30957
name: chacotriose
def: "A trisaccharide that has formula C18H32O14." []
synonym: "Chacotriose" EXACT [Beilstein:]
synonym: "Chacotrioside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,16u,17-,18-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNIXKIRFSWLVQV-ULCNGAGNBL" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00247 "KEGG GLYCAN"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,16u,17+,18+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-PIOYAXEEBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06219 "KEGG COMPOUND"
xref: ChEBI:33404-34-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "alpha-D-Galp-(1->6)-alpha-D-Galp-(1->6)-D-Glu" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZWBNHMXJMCXLU-YRBKNLIBBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13382-86-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "solatriose" EXACT [KEGG GLYCAN:]
synonym: "solanine" EXACT [KEGG GLYCAN:]
synonym: "alpha-L-Rhap-(1->2)-[beta-D-Glcp-(1->3)]-D-Gal" EXACT [JCBN:]
synonym: "solasonine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,16u,17-,18-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNBZPOHDTUWNMW-SVBQZHILBU" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00267 "KEGG GLYCAN"
xref: ChemIDplus:528-40-5 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOMCONPAMXXLBX-MQHGYYCBBK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBJQEBRMDXPWNX-QHOUIDNNBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27150

[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:12237
alt_id: CHEBI:20758
alt_id: CHEBI:2236
synonym: "6-sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol" EXACT [UniProt:]
synonym: "6-Sulfo-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,6-alpha-D-glucosyl-1,3-1-O-alkyl-2-O-acylglycerol" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04920 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:50389
relationship: is_conjugate_acid_of CHEBI:58028
is_a: CHEBI:29281
is_a: CHEBI:25704

[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" EXACT [IUPAC:]
synonym: "alpha-D-galactopyranosyl-(1->3)-alpha-D-glucopyranosyl-(1->2)-beta-D-fructose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEVXMUQAEMWBMR-ZRQHEJPJBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1275051 "Beilstein Registry Number"
is_a: CHEBI:27150

[Term]
id: CHEBI:52952
name: Ogawa trisaccharide 1
def: "A trisaccharide consisting of three (1->2)-linked 4,6-dideoxy-4-amido-alpha-D-mannopyranosyl residues with a 6-(methoxycarbonyl)hexyl group at the terminal anomeric position." []
synonym: "methyl 6-{[3-O-benzyl-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl-(1->2)-3-O-benzyl-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl-(1->2)-3-O-benzyl-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl]oxy}hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vibrio Cholerae O1, serotype Ogawa trisaccharide 1" EXACT [ChEBI:]
synonym: "C79H95N3O21" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C79H95N3O21/c1-49-62(80-71(85)58-39-43-90-74(99-58)55-32-18-8-19-33-55)66(93-46-52-26-12-5-13-27-52)65(84)77(96-49)102-70-68(95-48-54-30-16-7-17-31-54)64(82-73(87)60-41-45-92-76(101-60)57-36-22-10-23-37-57)51(3)98-79(70)103-69-67(94-47-53-28-14-6-15-29-53)63(50(2)97-78(69)89-42-25-11-24-38-61(83)88-4)81-72(86)59-40-44-91-75(100-59)56-34-20-9-21-35-56/h5-10,12-23,26-37,49-51,58-60,62-70,74-79,84H,11,24-25,38-48H2,1-4H3,(H,80,85)(H,81,86)(H,82,87)/t49-,50-,51-,58-,59-,60-,62-,63-,64-,65+,66+,67+,68+,69+,70+,74-,75-,76-,77-,78+,79-/m1/s1/f/h80-82H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWYCUPPVLRVDGW-ROOGGQNIDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:9470190 "Beilstein Registry Number"
xref: CiteXplore:16098493 "PubMed citation"
is_a: CHEBI:27150

[Term]
id: CHEBI:52981
name: Ogawa trisaccharide 2
def: "A trisaccharide consisting of three (1->2)-linked 4,6-dideoxy-4-amido-alpha-D-mannopyranosyl residues with a 6-(methoxycarbonyl)hexyl group at the terminal anomeric position." []
synonym: "Vibrio Cholerae O1, serotype Ogawa trisaccharide 2" EXACT [ChEBI:]
synonym: "methyl 6-{[2-O-acetyl-3-O-benzyl-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl-(1->2)-3-O-benzyl-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl-(1->2)-3-O-benzyl-4,6-dideoxy-4-({[(2R,4R)-2-phenyl-1,3-dioxan-4-yl]carbonyl}amino)-alpha-D-mannopyranosyl]oxy}hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C81H97N3O22" RELATED FORMULA [ChEBI:]
synonym: "COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@H](O2)c2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C81H97N3O22/c1-50-64(82-73(87)60-40-44-92-76(102-60)57-33-19-9-20-34-57)67(95-47-54-27-13-6-14-28-54)70(79(98-50)91-43-26-12-25-39-63(86)90-5)105-81-72(69(97-49-56-31-17-8-18-32-56)66(52(3)100-81)84-75(89)62-42-46-94-78(104-62)59-37-23-11-24-38-59)106-80-71(101-53(4)85)68(96-48-55-29-15-7-16-30-55)65(51(2)99-80)83-74(88)61-41-45-93-77(103-61)58-35-21-10-22-36-58/h6-11,13-24,27-38,50-52,60-62,64-72,76-81H,12,25-26,39-49H2,1-5H3,(H,82,87)(H,83,88)(H,84,89)/t50-,51-,52-,60-,61-,62-,64-,65-,66-,67+,68+,69+,70+,71+,72+,76-,77-,78-,79+,80-,81-/m1/s1/f/h82-84H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISLSZXFFEJTVRM-RBXJXHHNDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:9470282 "Beilstein Registry Number"
xref: CiteXplore:16098493 "PubMed citation"
is_a: CHEBI:27150

[Term]
id: CHEBI:52982
name: Ogawa trisaccharide 3
def: "A trisaccharide consisting of three (1->2)-linked 4,6-dideoxy-4-amido-alpha-D-mannopyranosyl residues with a 6-(methoxycarbonyl)hexyl group at the terminal anomeric position." []
synonym: "Vibrio Cholerae O1, serotype Ogawa trisaccharide 3" EXACT [ChEBI:]
synonym: "methyl 6-[(4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl)oxy]hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H67N3O21" 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]1OCCCCCC(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C38H67N3O21/c1-17-25(40-34(53)21(46)11-14-43)28(50)31(36(58-17)57-16-8-6-7-9-23(48)55-4)61-38-32(29(51)26(19(3)60-38)41-35(54)22(47)12-15-44)62-37-30(56-5)27(49)24(18(2)59-37)39-33(52)20(45)10-13-42/h17-22,24-32,36-38,42-47,49-51H,6-16H2,1-5H3,(H,39,52)(H,40,53)(H,41,54)/t17-,18-,19-,20-,21-,22-,24-,25-,26-,27+,28+,29+,30+,31+,32+,36+,37-,38-/m1/s1/f/h39-41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUWVRMDXTVMNDI-SAZQWIMWDC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16098493 "PubMed citation"
is_a: CHEBI:27150

[Term]
id: CHEBI:53453
name: alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->6)]-D-mannose
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: "alpha-D-mannopyranosyl-(1->3)-[alpha-D-mannopyranosyl-(1->6)]-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "M3" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJZMZIMBDAXZCX-OBTQOVPTBF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
xref: Beilstein:9601833 "Beilstein Registry Number"
is_a: CHEBI:27150

[Term]
id: CHEBI:53489
name: D-GalNAc-(1->3)-[D-GalNAc-(1->4)]-D-GalNAc-(1->3)-D-GalNAc-ol
def: "A trisaccharide 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: "HPG-Beta2-N4b" EXACT [ChEBI:]
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVDUNSWPZDVEGG-UKBPDTPWDL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2817893 "PubMed citation"
is_a: CHEBI:27150

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQXWNXNNCNMCTA-UYKSHVEODE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16937053 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "beta-D-fructofuranosyl alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sucrosylglucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVVCFHXLWDDRHG-KKNDGLDKBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13101-54-7 "CAS Registry Number"
xref: KEGG GLYCAN:G00517 "KEGG GLYCAN"
xref: Beilstein:1443467 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBTMGCOVALSLOR-OGEYSLCJBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1443471 "Beilstein Registry Number"
is_a: CHEBI:27150

[Term]
id: CHEBI:59172
name: alpha-gal epitope
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" EXACT SMILES [ChEBI:]
is_a: CHEBI:27150
relationship: has_role CHEBI:59132

[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" EXACT [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" EXACT [ChEBI:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CILYIEBUXJIHCO-XYKCUIHODV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11164910 "PubMed citation"
xref: Beilstein:4632263 "Beilstein Registry Number"
is_a: CHEBI:27150

[Term]
id: CHEBI:59257
name: alpha-D-Glcp-(1->3)-[L-alpha-D-Hepp-(1->7)]-L-alpha-D-Hepp
def: "A trisaccharide 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)]-L-glycero-alpha-D-manno-heptopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H36O18" 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]2O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C20H36O18/c21-1-4(23)15-10(28)9(27)11(29)19(37-15)34-3-5(24)16-13(31)17(14(32)18(33)36-16)38-20-12(30)8(26)7(25)6(2-22)35-20/h4-33H,1-3H2/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMEIKVABQYDTCU-LXHAWKMIBJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12716894 "PubMed citation"
is_a: CHEBI:27150

[Term]
id: CHEBI:59281
name: alpha-L-Rhap-(1->3)-alpha-L-Rhap-(1->2)-alpha-D-Galp
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAAYQVSPTAVCRE-GMGNTGKYBW" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,37,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWUOCEYDSDYWMC-WNRSUYQTDX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1372290 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSAKLQNQHXTPFN-HLJUHOIZBW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7513555 "PubMed citation"
is_a: CHEBI:27150
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:35369
name: pentasaccharide
synonym: "pentasaccharides" EXACT [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:471615
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
alt_id: CHEBI:43663
is_a: CHEBI:35369

[Term]
id: CHEBI:52983
name: Ogawa pentasaccharide
def: "A pentasaccharide consisting of five (1->2)-linked 4,6-dideoxy-4-amido-alpha-D-mannopyranosyl residues with a 6-(methoxycarbonyl)hexyl group at the terminal anomeric position." []
synonym: "methyl 6-[(4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl-(1->2)-4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-alpha-D-mannopyranosyl)oxy]hexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vibrio Cholerae O1, serotype Ogawa pentasaccharide" EXACT [ChEBI:]
synonym: "C58H101N5O33" 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)[C@H](NC(=O)[C@H](O)CCO)[C@@H](C)O[C@@H]1OCCCCCC(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C58H101N5O33/c1-23-35(60-50(81)29(70)13-18-65)40(76)45(54(88-23)87-22-10-8-9-11-33(74)85-6)93-56-47(42(78)37(25(3)90-56)62-52(83)31(72)15-20-67)95-58-48(43(79)38(27(5)92-58)63-53(84)32(73)16-21-68)96-57-46(41(77)36(26(4)91-57)61-51(82)30(71)14-19-66)94-55-44(86-7)39(75)34(24(2)89-55)59-49(80)28(69)12-17-64/h23-32,34-48,54-58,64-73,75-79H,8-22H2,1-7H3,(H,59,80)(H,60,81)(H,61,82)(H,62,83)(H,63,84)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,34-,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,54+,55-,56-,57-,58-/m1/s1/f/h59-63H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNDPSKGMXJHHTR-HTLLHEPZDP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16098493 "PubMed citation"
is_a: CHEBI:35369

[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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZUGNJJKBIRSES-WAPHXDHEDF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
is_a: CHEBI:35369

[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 an D-GlcNAc residue at the reducing end with a 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: "MM" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTOKCBJDEGPICW-AERFCSEUDK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9621106 "PubMed citation"
xref: Beilstein:7459252 "Beilstein Registry Number"
is_a: CHEBI:35369

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUKURNFHYQXCJG-DLWJQRLIDI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1398682 "PubMed citation"
is_a: CHEBI:35369

[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" EXACT [ChEBI:]
synonym: "GalNAc(alpha1->2)Fuc(alpha1->3)[GalNAc(beta1->4)]GlcNAc(beta1->3)GalNAc-ol" EXACT [ChEBI:]
synonym: "GalNAcbeta(1->4)[GalNAcalpha(1->2)Fucalpha(1->3)]GlcNAcbeta(1->3)GalNAc-ol" EXACT [ChEBI:]
synonym: "GalNAcbeta(1-4)[GalNAcalpha(1-2)Fucalpha(1-3)]GlcNAcbeta(1-3)GalNAc-ol" EXACT [ChEBI:]
synonym: "GalNAc(alpha1-2)Fuc(alpha1-3)[GalNAc(beta1-4)]GlcNAc(beta1-3)GalNAc-ol" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBWVKIQIIRVDFC-IGIYFXHGDP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2229011 "PubMed citation"
is_a: CHEBI:35369
relationship: has_role CHEBI:50904

[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" EXACT [ChEBI:]
synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)1" EXACT [KEGG GLYCAN:]
synonym: "G(M1)-Oligosaccharide" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38-39,58H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSWYGIPOSHIRHB-UOZFBQFHDB" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G10360 "KEGG GLYCAN"
xref: ChemIDplus:85373-04-2 "CAS Registry Number"
xref: CiteXplore:12183547 "PubMed citation"
xref: Beilstein:8754288 "Beilstein Registry Number"
is_a: CHEBI:35369

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-45,65,67H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBILBYXKBDIUHD-CMYDRMNSDR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9317004 "PubMed citation"
is_a: CHEBI:35369

[Term]
id: CHEBI:59322
name: beta-D-GlupNAc-(1->2)-alpha-L-Rhap-(1->2)-[alpha-D-Glup-(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVQIRVOJYMVJNS-TYQFSLKKDB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16251186 "PubMed citation"
is_a: CHEBI:35369

[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" EXACT [IUPAC:]
synonym: "polisacaridos" EXACT [IUPAC:]
synonym: "polysaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "polisacarido" EXACT [ChEBI:]
synonym: "Glykane" EXACT [ChEBI:]
synonym: "Glykan" EXACT [ChEBI:]
synonym: "Glycane" EXACT [ChEBI:]
synonym: "polysaccharide" EXACT [UniProt:]
synonym: "Glycan" EXACT [KEGG COMPOUND:]
synonym: "Polysaccharide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00420 "KEGG COMPOUND"
is_a: CHEBI:33694
is_a: CHEBI:23008

[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" EXACT [ChEBI:]
synonym: "homopolysaccharide" EXACT IUPAC_NAME [IUPAC:]
synonym: "homoglycan" EXACT [IUPAC:]
is_a: CHEBI:18154

[Term]
id: CHEBI:28808
name: mannan
alt_id: CHEBI:25159
alt_id: CHEBI:6684
synonym: "mannan" EXACT IUPAC_NAME [IUPAC:]
synonym: "mannans" EXACT [ChEBI:]
synonym: "Mannoglycan" EXACT [KEGG COMPOUND:]
synonym: "Mannan" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:52002-03-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00464 "KEGG COMPOUND"
is_a: CHEBI:37164

[Term]
id: CHEBI:17548
name: alginic acid
alt_id: CHEBI:22308
alt_id: CHEBI:271
alt_id: CHEBI:18823
alt_id: CHEBI:11097
def: "A copolymer composed of alternating 1->4-linked beta-D-mannuronic acid and alpha-L-guluronic acid residues." []
synonym: "Norgine" EXACT [ChemIDplus:]
synonym: "(Alginate)n+1" EXACT [KEGG COMPOUND:]
synonym: "Alginic acid" EXACT [KEGG COMPOUND:]
synonym: "Alginate" EXACT [KEGG COMPOUND:]
synonym: "(Alginate)n" EXACT [KEGG COMPOUND:]
synonym: "(alginate)n" EXACT [UniProt:]
synonym: "(C12H16O13)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9005-32-7 "CAS Registry Number"
xref: KEGG DRUG:9005-32-7 "CAS Registry Number"
xref: Beilstein:8192143 "Beilstein Registry Number"
xref: KEGG DRUG:D02324 "KEGG DRUG"
xref: KEGG COMPOUND:9005-32-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01768 "KEGG COMPOUND"
is_a: CHEBI:28808
relationship: is_conjugate_acid_of CHEBI:53311
relationship: has_role CHEBI:50248
is_a: CHEBI:53310


[Term]
id: CHEBI:16178
name: phosphomannan
alt_id: CHEBI:11119
alt_id: CHEBI:297
alt_id: CHEBI:11118
alt_id: CHEBI:18841
is_a: CHEBI:37639
is_a: CHEBI:28808

[Term]
id: CHEBI:27857
name: (1->4)-beta-D-mannan
alt_id: CHEBI:546
alt_id: CHEBI:18928
is_a: CHEBI:28808

[Term]
id: CHEBI:27912
name: (1->6)-mannan
alt_id: CHEBI:556
alt_id: CHEBI:18955
is_a: CHEBI:28808

[Term]
id: CHEBI:24144
name: galactoglucomannan
is_a: CHEBI:28808

[Term]
id: CHEBI:27680
name: galactomannan
alt_id: CHEBI:24146
alt_id: CHEBI:5255
is_a: CHEBI:28808

[Term]
id: CHEBI:17020
name: glucomannan
alt_id: CHEBI:5410
alt_id: CHEBI:11106
alt_id: CHEBI:18834
alt_id: CHEBI:24263
alt_id: CHEBI:283
alt_id: CHEBI:11105
is_a: CHEBI:28808

[Term]
id: CHEBI:22590
name: arabinan
synonym: "arabinans" EXACT [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:22417
alt_id: CHEBI:10286
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" EXACT [ChEBI:]
synonym: "glucan" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glucan" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01379 "KEGG COMPOUND"
xref: ChemIDplus:9037-91-6 "CAS Registry Number"
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:]
xref: ChemIDplus:9037-22-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00317 "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" EXACT [ChEBI:]
synonym: "Staerke" EXACT [ChEBI:]
synonym: "amylum" EXACT [ChEBI:]
synonym: "Starch" EXACT [KEGG COMPOUND:]
xref: ChemIDplus:9005-25-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00369 "KEGG COMPOUND"
xref: KEGG COMPOUND:9005-25-8 "CAS Registry Number"
is_a: CHEBI:37163
relationship: has_part CHEBI:28057
relationship: has_part CHEBI:28102

[Term]
id: CHEBI:28102
name: amylose
alt_id: CHEBI:22539
alt_id: CHEBI:2694
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" EXACT [KEGG COMPOUND:]
synonym: "Amylose" EXACT [KEGG COMPOUND:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9005-82-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00718 "KEGG COMPOUND"
xref: KEGG COMPOUND:9005-82-7 "CAS Registry Number"
is_a: CHEBI:37163

[Term]
id: CHEBI:22385
name: alpha-D-glucan
synonym: "alpha-D-glucans" EXACT [ChEBI:]
is_a: CHEBI:37163

[Term]
id: CHEBI:15444
name: (1->4)-alpha-D-glucan
alt_id: CHEBI:10809
alt_id: CHEBI:18503
alt_id: CHEBI:138
def: "An alpha-D-glucan that has formula C18H32O16." []
synonym: "(1,4-alpha-D-glucosyl)n" EXACT [IUBMB:]
synonym: "(1,4-alpha-D-glucosyl)n" EXACT [UniProt:]
synonym: "4-{(1,4)-alpha-D-glucosyl}(n-1)-D-glucose" EXACT [ChEBI:]
synonym: "(1,4-alpha-D-glucosyl)n+1" EXACT [ChEBI:]
synonym: "(1,4-alpha-D-glucosyl)n-1" EXACT [ChEBI:]
synonym: "(1,4-alpha-D-glucosyl)n" EXACT [ChEBI:]
synonym: "1,4-alpha-D-glucan" EXACT [ChEBI:]
synonym: "(1,4-alpha-D-Glucosyl)n+1" EXACT [KEGG COMPOUND:]
synonym: "4-{(1,4)-alpha-D-Glucosyl}(n-1)-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Glucosyl)n-1" EXACT [KEGG COMPOUND:]
synonym: "1,4-alpha-D-Glucan" EXACT [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Glucosyl)n" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-DZOUCCHMBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00277 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "(1,6-alpha-D-Glucosyl)n" EXACT [KEGG COMPOUND:]
synonym: "(1,6-alpha-D-glucosyl)n" EXACT [UniProt:]
synonym: "(1,6-alpha-D-glucosyl)n" EXACT [IUBMB:]
synonym: "(C12H20O10)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00372 "KEGG COMPOUND"
is_a: CHEBI:22385

[Term]
id: CHEBI:34674
name: dextran sulfate
def: "A polymer composed of repeating (1->6)-alpha-linked anhydroglucose sulfate units." []
synonym: "Polydextran sulfate" EXACT [ChemIDplus:]
synonym: "Dextran sulfuric acid ester" EXACT [ChemIDplus:]
synonym: "Dextran sulphate" EXACT [ChemIDplus:]
synonym: "Dextran sulfate" EXACT [KEGG COMPOUND:]
synonym: "Dextran polysulfate" EXACT [ChemIDplus:]
synonym: "Dextran sulfuric acid" EXACT [ChemIDplus:]
synonym: "Dextran sulfate 500" EXACT [ChemIDplus:]
synonym: "(C12H20O29S6)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C13723 "KEGG COMPOUND"
xref: Beilstein:8187464 "Beilstein Registry Number"
xref: ChemIDplus:9042-14-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18269
is_a: CHEBI:37944
relationship: has_role CHEBI:22587
relationship: has_role CHEBI:50249

[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" EXACT [ChEBI:]
synonym: "Dextran 40" EXACT [ChemIDplus:]
synonym: "Dextran 70" EXACT [ChemIDplus:]
synonym: "dextranum" EXACT INN [ChemIDplus:]
synonym: "dextran" RELATED INN [KEGG DRUG:]
synonym: "dextrano" EXACT INN [ChemIDplus:]
synonym: "(C12H20O10)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9004-54-0 "CAS Registry Number"
xref: KEGG DRUG:D00060 "KEGG DRUG"
is_a: CHEBI:18269
relationship: has_role CHEBI:50249

[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" EXACT [ChEBI:]
synonym: "beta-Glucan" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Glucan" EXACT [KEGG COMPOUND:]
synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9041-22-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00551 "KEGG COMPOUND"
xref: KEGG COMPOUND:9041-22-9 "CAS Registry Number"
is_a: CHEBI:37163

[Term]
id: CHEBI:18504
name: (1->3,1->4)-beta-D-glucan
synonym: "(1->3,1->4)-beta-D-glucans" EXACT [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" EXACT [KEGG GLYCAN:]
xref: KEGG GLYCAN:G00552 "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: "methylcellulose" EXACT [SUBMITTER:]
synonym: "Cellulose methylate" EXACT [ChemIDplus:]
synonym: "Methylcellulose" EXACT INN [ChEBI:]
synonym: "Cellulose methyl" EXACT [ChemIDplus:]
synonym: "E461" EXACT [SUBMITTER:]
synonym: "cellulose methyl ether" EXACT [SUBMITTER:]
synonym: "methylated cellulose" EXACT [SUBMITTER:]
synonym: "Methylcellulosum" EXACT INN [ChemIDplus:]
synonym: "Metilcelulosa" EXACT INN [ChemIDplus:]
synonym: "(C9H16O5)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNAZSHAWQACDHT-XIYTZBAFBM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D04996 "KEGG DRUG"
xref: Beilstein:8189187 "Beilstein Registry Number"
xref: Beilstein:11200258 "Beilstein Registry Number"
xref: ChemIDplus:9004-67-5 "CAS Registry Number"
xref: KEGG DRUG:9004-67-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18246
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" EXACT [SUBMITTER:]
synonym: "TAC" EXACT [SUBMITTER:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNLVGZFZQQXQNW-ADJNRHBOBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:8193428 "Beilstein Registry Number"
xref: ChemIDplus:9012-09-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:9012-09-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18246
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" EXACT INN [ChemIDplus:]
synonym: "Cellulose nitrate" EXACT [ChemIDplus:]
synonym: "Collodion" EXACT [ChemIDplus:]
synonym: "Piroxilina" EXACT INN [ChemIDplus:]
synonym: "Pyroxyline" EXACT INN [ChemIDplus:]
synonym: "Pyroxylinum" EXACT INN [ChemIDplus:]
synonym: "Cellulose tetranitrate" EXACT [ChemIDplus:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJWGYAHXMCUOOM-QHOUIDNNBE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:9004-70-0 "CAS Registry Number"
xref: ChemIDplus:9004-70-0 "CAS Registry Number"
xref: Beilstein:8474559 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18246
relationship: has_role CHEBI:53337
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=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQZBNZOWCNPIKP-CSHPIKHBBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:10148389 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18246
is_a: CHEBI:28793

[Term]
id: CHEBI:27517
name: (1->2)-beta-D-glucan
alt_id: CHEBI:18865
alt_id: CHEBI:510
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" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "HO(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQBIAGWOJDEOMN-OBEKGFCVBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02490 "KEGG COMPOUND"
is_a: CHEBI:28793

[Term]
id: CHEBI:37671
name: (1->3)-beta-D-glucan
alt_id: CHEBI:530
alt_id: CHEBI:18922
alt_id: CHEBI:10802
alt_id: CHEBI:10800
def: "A beta-D-glucan that has formula (C6H10O5)n." []
synonym: "(1->3)-beta-D-glucopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "curdlan" EXACT [ChEBI:]
synonym: "1,3-beta-Glucan" EXACT [KEGG COMPOUND:]
synonym: "1,3-beta-D-Glucan" EXACT [KEGG COMPOUND:]
synonym: "(1,3-beta-D-Glucosyl)n-1" EXACT [KEGG COMPOUND:]
synonym: "(1,3-beta-D-Glucosyl)n" EXACT [KEGG COMPOUND:]
synonym: "(1,3-beta-D-Glucosyl)n+1" EXACT [KEGG COMPOUND:]
synonym: "(1,3-beta-D-glucosyl)n" EXACT [IUBMB:]
synonym: "(1,3-beta-D-glucosyl)n" EXACT [UniProt:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBTMGCOVALSLOR-AKJQSPAIBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00965 "KEGG COMPOUND"
is_a: CHEBI:28793

[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" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "C12H22O11(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBJQEBRMDXPWNX-CFCQXFMMBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02493 "KEGG COMPOUND"
is_a: CHEBI:28793

[Term]
id: CHEBI:18246
name: (1->4)-beta-D-glucan
alt_id: CHEBI:10812
alt_id: CHEBI:23063
alt_id: CHEBI:3529
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" EXACT [UniProt:]
synonym: "(1,4-beta-D-glucosyl)n" EXACT [IUBMB:]
synonym: "(1,4-beta-D-Glucosyl)n+1" EXACT [KEGG COMPOUND:]
synonym: "Cellulose" EXACT [KEGG COMPOUND:]
synonym: "(1,4-beta-D-Glucosyl)n" EXACT [KEGG COMPOUND:]
synonym: "1,4-beta-D-Glucan" EXACT [KEGG COMPOUND:]
synonym: "Microcrystalline cellulose" EXACT [KEGG COMPOUND:]
synonym: "(1,4-beta-D-Glucosyl)n-1" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "(C6H10O6)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYGDTMLNYKFZSV-CSHPIKHBBC" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G10481 "KEGG GLYCAN"
xref: ChemIDplus:9004-34-6 "CAS Registry Number"
xref: KEGG COMPOUND:9004-34-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00760 "KEGG COMPOUND"
is_a: CHEBI:28793

[Term]
id: CHEBI:30618
name: hydroxypropyl methylcellulose
synonym: "Hypromellose" EXACT [ChemIDplus:]
synonym: "2-Hydroxypropyl cellulose methyl ether" EXACT [ChemIDplus:]
synonym: "Hydroxypropyl methylcellulose" EXACT [ChemIDplus:]
synonym: "Cellulose hydroxypropyl methyl ether" EXACT [ChemIDplus:]
synonym: "Cellulose, 2-hydroxypropyl methyl ether" EXACT [ChemIDplus:]
xref: ChemIDplus:9004-65-3 "CAS Registry Number"
relationship: has_functional_parent 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" EXACT [ChemIDplus:]
synonym: "liver starch" EXACT [ChemIDplus:]
synonym: "Glycogen" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00182 "KEGG COMPOUND"
xref: KEGG COMPOUND:9005-79-2 "CAS Registry Number"
xref: ChemIDplus:9005-79-2 "CAS Registry Number"
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:5470
alt_id: CHEBI:24383
is_a: CHEBI:24384

[Term]
id: CHEBI:26384
name: pullulans
is_a: CHEBI:24384

[Term]
id: CHEBI:27941
name: pullulan
alt_id: CHEBI:26382
alt_id: CHEBI:8636
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:27344
name: xyloglucan
is_a: CHEBI:37163

[Term]
id: CHEBI:22604
name: arabinoxyloglucan
is_a: CHEBI:27344

[Term]
id: CHEBI:24114
name: fucogalactoxyloglucan
is_a: CHEBI:27344

[Term]
id: CHEBI:23652
name: dextrins
is_a: CHEBI:37163

[Term]
id: CHEBI:23062
name: cellodextrin
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" EXACT [ChEBI:]
synonym: "Limit dextrin" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02049 "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:]
xref: KEGG COMPOUND:C02762 "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:25139
alt_id: CHEBI:6666
alt_id: CHEBI:14514
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" EXACT [ChEBI:]
synonym: "Galactan" EXACT [KEGG COMPOUND:]
synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05796 "KEGG COMPOUND"
is_a: CHEBI:37164

[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: "Carrageenan" EXACT [KEGG COMPOUND:]
synonym: "carrageenans" EXACT [ChEBI:]
synonym: "carragheenan" EXACT [ChemIDplus:]
synonym: "carrageenin" EXACT [ChemIDplus:]
synonym: "carragheanin" EXACT [ChemIDplus:]
synonym: "carrageenan" EXACT [JCBN:]
xref: KEGG COMPOUND:C08818 "KEGG COMPOUND"
xref: KEGG COMPOUND:9000-07-1 "CAS Registry Number"
xref: ChemIDplus:9000-07-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:37165
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" EXACT [UniProt:]
synonym: "kappa-Carrageenan" EXACT [KEGG COMPOUND:]
synonym: "(C12H17O12S)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/fC24H36O25S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNOZWUKQPJXOIG-QZXURXRTDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02607 "KEGG COMPOUND"
xref: Beilstein:8971047 "Beilstein Registry Number"
xref: ChemIDplus:11114-20-8 "CAS Registry Number"
xref: KEGG COMPOUND:11114-20-8 "CAS Registry Number"
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=1/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/fC24H36O39S6/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFLYIPGVTFOQCI-NYTMUGTPDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:9064-57-7 "CAS Registry Number"
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" EXACT [UniProt:]
synonym: "(C12H16O15S2)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/fC24H34O31S4/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIDSWKFAPCTSKL-CSSPOUEODK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:9062-07-1 "CAS Registry Number"
xref: Beilstein:9964333 "Beilstein Registry Number"
is_a: CHEBI:3435

[Term]
id: CHEBI:2511
name: agarose
def: "A polysaccharide that has formula (C12H18O9)n." []
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" EXACT [ChemIDplus:]
synonym: "[4)-3,6-An-alpha-L-Galp-(1->3)-beta-D-Galp-(1->]n" EXACT [IUBMB:]
synonym: "(C12H18O9)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJQHZNBUODTQTK-WKGBVCLCBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:9012-36-6 "CAS Registry Number"
xref: KEGG COMPOUND:9012-36-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01399 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37165
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 C18H26O19." []
synonym: "(1,4-alpha-D-galacturonosyl)n" EXACT [IUBMB:]
synonym: "[(1->4)-alpha-D-galacturonosyl]n" EXACT [UniProt:]
synonym: "(1,4-alpha-D-Galacturonosyl)n" EXACT [KEGG COMPOUND:]
synonym: "(1,4-alpha-D-Galacturonosyl)n+1" EXACT [KEGG COMPOUND:]
synonym: "C18H26O19" RELATED FORMULA [ChEBI:]
synonym: "(C6H8O7)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h26,28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCLHHZYHLXDRQG-MLJHSBGUDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00470 "KEGG COMPOUND"
xref: KEGG GLYCAN:G10506 "KEGG GLYCAN"
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:22594
alt_id: CHEBI:2796
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" EXACT [ChEBI:]
synonym: "Xylan" EXACT [KEGG COMPOUND:]
synonym: "(C5H7O4R)n.(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00707 "KEGG COMPOUND"
is_a: CHEBI:37164

[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:18941
alt_id: CHEBI:10814
alt_id: CHEBI:547
def: "A xylan compound with beta-(1->4)-linkages between each xylose." []
synonym: "pentosan" EXACT [ChEBI:]
synonym: "(1->4)-beta-D-xylopyranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4beta-D-xylan" EXACT [ChEBI:]
synonym: "(1,4-beta-D-xylan)n" EXACT [ChEBI:]
synonym: "(1,4-beta-D-xylan)n" EXACT [UniProt:]
synonym: "(1,4-beta-D-Xylan)n" EXACT [KEGG COMPOUND:]
synonym: "1,4-beta-D-Xylan" EXACT [KEGG COMPOUND:]
synonym: "C15H26O13" RELATED FORMULA [ChEBI:]
synonym: "(C5H8O4)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCSJTDYCNQHPRJ-MMDFAQQLBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02352 "KEGG COMPOUND"
xref: KEGG COMPOUND:9014-63-5 "CAS Registry Number"
is_a: CHEBI:37166

[Term]
id: CHEBI:34909
name: pentosan sulfate
relationship: has_functional_parent CHEBI:15447
is_a: CHEBI:37944

[Term]
id: CHEBI:22603
name: arabinoxylans
is_a: CHEBI:37166

[Term]
id: CHEBI:28427
name: arabinoxylan
alt_id: CHEBI:22602
alt_id: CHEBI:2797
is_a: CHEBI:22603

[Term]
id: CHEBI:28302
name: glucuronoarabinoxylan
alt_id: CHEBI:5426
alt_id: CHEBI:24299
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" EXACT [ChemIDplus:]
synonym: "fructan" EXACT IUPAC_NAME [IUPAC:]
synonym: "fructans" EXACT [ChEBI:]
synonym: "Levan" RELATED [KEGG COMPOUND:]
synonym: "Fructan" EXACT [KEGG COMPOUND:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9013-95-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01355 "KEGG COMPOUND"
xref: KEGG COMPOUND:9013-95-0 "CAS Registry Number"
is_a: CHEBI:37164

[Term]
id: CHEBI:29096
name: (1->2)-beta-D-fructan
alt_id: CHEBI:10797
alt_id: CHEBI:18864
alt_id: CHEBI:18501
is_a: CHEBI:28796

[Term]
id: CHEBI:29084
name: (2->1)-beta-D-fructan
alt_id: CHEBI:10844
alt_id: CHEBI:18520
alt_id: CHEBI:19275
is_a: CHEBI:28796

[Term]
id: CHEBI:15443
name: inulin
alt_id: CHEBI:10845
alt_id: CHEBI:24854
alt_id: CHEBI:18519
alt_id: CHEBI:10799
alt_id: CHEBI:169
synonym: "(1,2-beta-D-fructosyl)n" EXACT [IUBMB:]
synonym: "(2->1)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,1-beta-D-fructosyl)n" EXACT [IUBMB:]
synonym: "(1,2-beta-D-Fructosyl)n" EXACT [KEGG COMPOUND:]
synonym: "(2,1-beta-D-Fructosyl)n" EXACT [KEGG COMPOUND:]
synonym: "Inulin" EXACT [KEGG COMPOUND:]
synonym: "(C12H20O11)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9005-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03323 "KEGG COMPOUND"
xref: KEGG COMPOUND:9005-80-5 "CAS Registry Number"
is_a: CHEBI:29084

[Term]
id: CHEBI:16703
name: (2->6)-beta-D-fructan
alt_id: CHEBI:171
alt_id: CHEBI:22762
alt_id: CHEBI:10847
alt_id: CHEBI:18525
alt_id: CHEBI:18526
alt_id: CHEBI:10848
alt_id: CHEBI:18522
alt_id: CHEBI:19387
alt_id: CHEBI:18524
alt_id: CHEBI:18527
alt_id: CHEBI:18523
alt_id: CHEBI:10369
def: "A fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units." []
synonym: "Polyfructose" EXACT [ChemIDplus:]
synonym: "Levan" RELATED [ChemIDplus:]
synonym: "(2->6)-beta-D-fructofuranan" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,6-beta-D-Fructosyl)n" EXACT [KEGG COMPOUND:]
synonym: "2,6-beta-D-Fructan" EXACT [KEGG COMPOUND:]
synonym: "Levan n" EXACT [KEGG COMPOUND:]
synonym: "(2,6-beta-D-Fructosyl)n+1" EXACT [KEGG COMPOUND:]
synonym: "(2,6-beta-D-fructosyl)n" EXACT [IUBMB:]
synonym: "beta-D-Levan" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Fructan" EXACT [KEGG COMPOUND:]
synonym: "C18H32O16" RELATED FORMULA [ChEBI:]
synonym: "(C6H10O5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFTFOHBYVDOAMH-XNOIKFDKBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:9013-95-0 "CAS Registry Number"
xref: Beilstein:8194713 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06215 "KEGG COMPOUND"
relationship: has_role CHEBI:35610
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" EXACT [ChEBI:]
xref: ChemIDplus:76082-65-0 "CAS Registry Number"
xref: CiteXplore:7540499 "PubMed citation"
xref: CiteXplore:8735869 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h109,111,113H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDMSQBJBTLPLHL-IWYBAUSBDC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:19880424 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h109,111,113H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDMSQBJBTLPLHL-QGGQWKBXDY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:19880424 "PubMed citation"
is_a: CHEBI:18154

[Term]
id: CHEBI:22506
name: aminoglycan
synonym: "aminoglycans" EXACT [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" EXACT [ChEBI:]
synonym: "glycosaminoglycane" EXACT [IUPAC:]
synonym: "glicosaminoglicano" EXACT [IUPAC:]
synonym: "glycosaminoglycan" EXACT [UniProt:]
synonym: "glycosaminoglycans" EXACT [ChEBI:]
synonym: "Glycosaminoglycan" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02545 "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" EXACT [IUPAC:]
synonym: "mucopolysaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "mucopolisacarido" EXACT [ChEBI:]
synonym: "Mucopolysaccharid" EXACT [ChEBI:]
synonym: "Mukopolysaccharid" EXACT [ChEBI:]
synonym: "Mucopolysaccharide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05114 "KEGG COMPOUND"
is_a: CHEBI:18085

[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" EXACT [ChemIDplus:]
synonym: "chondroitin sulfates" EXACT [ChemIDplus:]
synonym: "Chondroitinsulfat" EXACT [ChEBI:]
synonym: "chondroitin polysulfate" EXACT [ChemIDplus:]
synonym: "chondroitin sulphate" EXACT [ChemIDplus:]
synonym: "Chondroitin sulfate" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:9007-28-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00607 "KEGG COMPOUND"
xref: ChemIDplus:9007-28-7 "CAS Registry Number"
is_a: CHEBI:37395
relationship: has_functional_parent CHEBI:16137
is_a: CHEBI:35722

[Term]
id: CHEBI:18296
name: chondroitin 6'-sulfate
alt_id: CHEBI:23223
alt_id: CHEBI:13991
alt_id: CHEBI:3675
is_a: CHEBI:37397

[Term]
id: CHEBI:52562
name: chondroitin sulfate E
synonym: "C16H27NO17S2" RELATED FORMULA [ChEBI:]
xref: Beilstein:9384452 "Beilstein Registry Number"
is_a: CHEBI:37397
relationship: has_functional_parent CHEBI:16137

[Term]
id: CHEBI:18250
name: chondroitin 4'-sulfate
alt_id: CHEBI:3674
alt_id: CHEBI:23222
alt_id: CHEBI:13990
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:16336
name: hyaluronic acid
alt_id: CHEBI:24622
alt_id: CHEBI:14412
alt_id: CHEBI:5772
alt_id: CHEBI:24623
synonym: "acide hyaluronique" EXACT [ChEBI:]
synonym: "Hyaluronsaeure" EXACT [ChEBI:]
synonym: "acido hialuronico" EXACT [ChEBI:]
synonym: "[beta-D-glucopyranuronosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->4)]n" EXACT [ChEBI:]
synonym: "hyaluronate" EXACT [UniProt:]
synonym: "Hyaluronic acid" EXACT [KEGG COMPOUND:]
synonym: "[beta-N-Acetyl-D-glucosaminyl(1,4)beta-D-glucuronosyl(1,3)]n" EXACT [KEGG COMPOUND:]
synonym: "hyaluronan" EXACT [ChEBI:]
synonym: "(C14H21NO12)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9004-61-9 "CAS Registry Number"
xref: Beilstein:8538277 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00518 "KEGG COMPOUND"
xref: KEGG COMPOUND:9004-61-9 "CAS Registry Number"
is_a: CHEBI:37395

[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" EXACT [KEGG COMPOUND:]
synonym: "beta-Heparin" EXACT [KEGG COMPOUND:]
synonym: "Dermatan L-iduronate" RELATED [KEGG COMPOUND:]
synonym: "(C14H21NO14S)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8390617 "Beilstein Registry Number"
xref: ChemIDplus:24967-94-0 "CAS Registry Number"
xref: KEGG COMPOUND:24967-94-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00426 "KEGG COMPOUND"
is_a: CHEBI:35722
relationship: has_functional_parent CHEBI:4439
is_a: CHEBI:37395
relationship: has_role CHEBI:50248
relationship: has_role CHEBI:50249
relationship: is_conjugate_acid_of CHEBI:58465

[Term]
id: CHEBI:18331
name: keratan 6'-sulfate
alt_id: CHEBI:24955
alt_id: CHEBI:14491
alt_id: CHEBI:6119
is_a: CHEBI:35722
is_a: CHEBI:37395
relationship: has_functional_parent CHEBI:29057

[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
synonym: "Certoparin" EXACT [ChemIDplus:]
synonym: "Parnaparin" EXACT [ChemIDplus:]
synonym: "Sandoparin" EXACT [ChemIDplus:]
synonym: "Reviparin" EXACT [ChemIDplus:]
synonym: "Fluxum" EXACT [ChemIDplus:]
synonym: "Cy 222" EXACT [ChemIDplus:]
synonym: "Heparinic acid" EXACT [ChemIDplus:]
synonym: "Bemiparin" EXACT [ChemIDplus:]
synonym: "Enoxaparin" EXACT [KEGG COMPOUND:]
synonym: "Heparin" EXACT [KEGG COMPOUND:]
synonym: "(C26H40N2O36S5)n" RELATED FORMULA [KEGG COMPOUND:]
xref: DrugBank:DB01109 "DrugBank"
xref: ChemIDplus:9005-49-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00374 "KEGG COMPOUND"
xref: KEGG COMPOUND:9005-49-6 "CAS Registry Number"
is_a: CHEBI:24505

[Term]
id: CHEBI:27619
name: heparin glucosamine
alt_id: CHEBI:24503
alt_id: CHEBI:5665
is_a: CHEBI:24505

[Term]
id: CHEBI:28491
name: heparin glucosamine 3-O-sulfate
alt_id: CHEBI:5666
alt_id: CHEBI:24504
relationship: has_functional_parent CHEBI:27619

[Term]
id: CHEBI:27464
name: N-desulfoheparin
alt_id: CHEBI:21699
alt_id: CHEBI:7264
is_a: CHEBI:24505

[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:]
xref: KEGG COMPOUND:C01490 "KEGG COMPOUND"
is_a: CHEBI:37395


[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:]
xref: KEGG COMPOUND:C15558 "KEGG COMPOUND"
is_a: CHEBI:35722
relationship: has_functional_parent CHEBI:4439
is_a: CHEBI:37395

[Term]
id: CHEBI:16137
name: chondroitin D-glucuronate
alt_id: CHEBI:13992
alt_id: CHEBI:3673
alt_id: CHEBI:23221
alt_id: CHEBI:13989
synonym: "Chondroitin-D-glucuronate" EXACT [KEGG COMPOUND:]
synonym: "Chondroitin" EXACT [KEGG COMPOUND:]
synonym: "(C14H21NO11)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00401 "KEGG COMPOUND"
is_a: CHEBI:37395


[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" EXACT [KEGG COMPOUND:]
synonym: "Peptidoglycan" EXACT [KEGG COMPOUND:]
synonym: "Murein" EXACT [KEGG COMPOUND:]
synonym: "Mucopeptide" EXACT [KEGG COMPOUND:]
synonym: "peptidoglycan" EXACT IUPAC_NAME [IUPAC:]
xref: KEGG COMPOUND:C00889 "KEGG COMPOUND"
is_a: CHEBI:18085

[Term]
id: CHEBI:49236
name: glucosaminoglycan
synonym: "glucosaminoglycan" EXACT [ChEBI:]
synonym: "glucosaminoglycans" EXACT [ChEBI:]
is_a: CHEBI:18085

[Term]
id: CHEBI:24500
name: heparan
synonym: "heparans" EXACT [ChEBI:]
is_a: CHEBI:18085

[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:24502
alt_id: CHEBI:24507
is_a: CHEBI:35721

[Term]
id: CHEBI:24496
name: heparan sulfate D-glucuronyl-D-galactosyl-D-galactosyl-D-xylosyl-L-serine
is_a: CHEBI:35721

[Term]
id: CHEBI:29057
name: keratan
alt_id: CHEBI:14490
alt_id: CHEBI:24954
is_a: CHEBI:18085

[Term]
id: CHEBI:24956
name: keratan sulfate D-glucuronosyl-D-galactosyl-D-galactosyl-D-xylosyl-L-threonine
is_a: CHEBI:35722
relationship: has_functional_parent CHEBI:29057

[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" EXACT [ChEBI:]
is_a: CHEBI:18085

[Term]
id: CHEBI:16972
name: D-galactosaminoglycan
alt_id: CHEBI:20955
alt_id: CHEBI:12935
alt_id: CHEBI:4138
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:35722
name: glycosaminoglycan sulfate
synonym: "glycosaminoglycan sulfates" EXACT [ChEBI:]
synonym: "sulfated glycosaminoglycans" EXACT [ChEBI:]
is_a: CHEBI:18085
is_a: CHEBI:35724

[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: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" EXACT [ChEBI:]
synonym: "(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc]n" EXACT [ChEBI:]
synonym: "C14H23NO11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22506

[Term]
id: CHEBI:17029
name: chitin
alt_id: CHEBI:23099
alt_id: CHEBI:3596
alt_id: CHEBI:13962
def: "An aminoglycan that has formula (C8H13NO5)n." []
synonym: "chitin" EXACT [IUPAC:]
synonym: "[4)-beta-D-GlcpNAc(1->]n" EXACT [IUPAC:]
synonym: "(1->4)-2-acetamido-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-1,4-Poly-N-acetyl-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "[1,4-(N-Acetyl-beta-D-glucosaminyl)]n" EXACT [KEGG COMPOUND:]
synonym: "Chitin" EXACT [KEGG COMPOUND:]
synonym: "chitin" EXACT [UniProt:]
synonym: "(C8H13NO5)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h25-27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZZVUHWLNMNWLW-IRGKDUGGDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00461 "KEGG COMPOUND"
xref: KEGG COMPOUND:1398-61-4 "CAS Registry Number"
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" EXACT [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:23361
alt_id: CHEBI:3824
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:]
xref: KEGG COMPOUND:C08721 "KEGG COMPOUND"
is_a: CHEBI:26206

[Term]
id: CHEBI:16261
name: chitosan
alt_id: CHEBI:3599
alt_id: CHEBI:13964
def: "An aminoglycan that has formula C18H35N3O13." []
synonym: "Deacetylchitin" EXACT [ChemIDplus:]
synonym: "[4)-beta-D-GlcpN(1->]n" EXACT [IUPAC:]
synonym: "poliglusam" EXACT INN [ChemIDplus:]
synonym: "(1->4)-2-amino-2-deoxy-beta-D-glucan" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-1,4-Poly-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "Chitosan" EXACT [KEGG COMPOUND:]
synonym: "chitosan" EXACT [UniProt:]
synonym: "C18H35N3O13" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQFQJYYMBWVMQG-IXDPLRRUBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:9012-76-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00734 "KEGG COMPOUND"
is_a: CHEBI:22506


[Term]
id: CHEBI:24034
name: feruloyl-polysaccharide
is_a: CHEBI:18154

[Term]
id: CHEBI:24174
name: galacturonan
synonym: "galacturonans" EXACT [ChEBI:]
is_a: CHEBI:18154

[Term]
id: CHEBI:17309
name: pectin
alt_id: CHEBI:7946
alt_id: CHEBI:26180
alt_id: CHEBI:14741
def: "Any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in (alpha1->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" EXACT [ChEBI:]
synonym: "pectic substance" EXACT [ChEBI:]
synonym: "Pektine" EXACT [ChEBI:]
synonym: "pectines" EXACT [ChEBI:]
synonym: "pectins" EXACT [ChEBI:]
synonym: "pectine" EXACT [ChEBI:]
synonym: "pectina" EXACT [ChEBI:]
synonym: "pectinas" EXACT [ChEBI:]
synonym: "Poly(1,4-alpha-D-galacturonide)" EXACT [KEGG COMPOUND:]
synonym: "Pectin" EXACT [KEGG COMPOUND:]
synonym: "pectin" EXACT [UniProt:]
synonym: "(C26H36O23)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00714 "KEGG COMPOUND"
xref: KEGG COMPOUND:9000-69-5 "CAS Registry Number"
xref: ChemIDplus:9000-69-5 "CAS Registry Number"
is_a: CHEBI:24174

[Term]
id: CHEBI:26543
name: rhamnogalacturonan
is_a: CHEBI:24174

[Term]
id: CHEBI:27343
name: xylogalacturonan
is_a: CHEBI:24174

[Term]
id: CHEBI:35576
name: polygalacturonic acid
alt_id: CHEBI:24614
alt_id: CHEBI:26182
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" EXACT [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:16412
name: lipopolysaccharide
alt_id: CHEBI:25062
alt_id: CHEBI:14520
alt_id: CHEBI:6494
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" EXACT [ChEBI:]
synonym: "lipopolysaccharide" EXACT [UniProt:]
synonym: "Lipopolysaccharide" EXACT [KEGG COMPOUND:]
synonym: "LPS" RELATED [KEGG COMPOUND:]
xref: CiteXplore:15589368 "PubMed citation"
xref: KEGG COMPOUND:C00338 "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" EXACT [ChEBI:]
synonym: "3-Deoxyoctulosonyl-lipopolysaccharide" EXACT [KEGG COMPOUND:]
synonym: "C8H13O8R" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C06744 "KEGG COMPOUND"
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:12552
alt_id: CHEBI:7184
is_a: CHEBI:16412

[Term]
id: CHEBI:21532
name: N-acetyl-D-glucosaminyllipopolysaccharide
is_a: CHEBI:16412

[Term]
id: CHEBI:30049
name: teichoic acid
alt_id: CHEBI:9431
alt_id: CHEBI:26866
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" EXACT [ChEBI:]
synonym: "teichoic acids" EXACT [ChEBI:]
synonym: "teichoic acid" EXACT [UniProt:]
xref: CiteXplore:19899094 "PubMed citation"
xref: CiteXplore:18327271 "PubMed citation"
xref: CiteXplore:19229300 "PubMed citation"
xref: KEGG COMPOUND:C06707 "KEGG COMPOUND"
is_a: CHEBI:18154

[Term]
id: CHEBI:28640
name: lipoteichoic acid
alt_id: CHEBI:6496
alt_id: CHEBI:25063
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:17522
name: alditol
alt_id: CHEBI:2556
alt_id: CHEBI:22298
alt_id: CHEBI:13754
def: "Acyclic polyols 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" EXACT [KEGG COMPOUND:]
synonym: "Glycitol" EXACT [KEGG COMPOUND:]
synonym: "alditols" EXACT [ChEBI:]
synonym: "alditol" EXACT [UniProt:]
synonym: "C2H6O2(CH2O)n" RELATED FORMULA [ChEBI:]
synonym: "C3H8O3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYAF" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00717 "KEGG COMPOUND"
is_a: CHEBI:23008
is_a: CHEBI:30879

[Term]
id: CHEBI:33729
name: tetritol
synonym: "tetritol" EXACT [ChEBI:]
synonym: "tetritols" EXACT [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:48299
name: butane-1,2,3,4-tetrol
alt_id: CHEBI:524817
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7541-59-5 "CAS Registry Number"
xref: Beilstein:1735878 "Beilstein Registry Number"
is_a: CHEBI:33729

[Term]
id: CHEBI:26981
name: threitol
synonym: "(R*,R*)-1,2,3,4-butanetetrol" EXACT [ChemIDplus:]
synonym: "rel-(2R,3R)-butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "threo-tetritol" EXACT [IUPAC:]
synonym: "C4H10O4" RELATED FORMULA [ChEBI:]
xref: Gmelin:82500 "Gmelin Registry Number"
xref: ChemIDplus:7493-90-5 "CAS Registry Number"
is_a: CHEBI:48299

[Term]
id: CHEBI:42090
name: L-threitol
def: "The L-enantiomer of threitol." []
synonym: "D-TREITOL" EXACT [MSDchem:]
synonym: "L-threo-tetritol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-IMJSIDKUBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5725953 "Beilstein Registry Number"
xref: Beilstein:1719754 "Beilstein Registry Number"
xref: Beilstein:4652748 "Beilstein Registry Number"
xref: Gmelin:1971390 "Gmelin Registry Number"
xref: MSDchem:DTL "MSDchem"
xref: CiteXplore:16901854 "PubMed citation"
is_a: CHEBI:26981
relationship: is_enantiomer_of CHEBI:48300

[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" EXACT [IUPAC:]
synonym: "C4H10O4" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-QWWZWVQMBP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17979222 "PubMed citation"
xref: Beilstein:5725952 "Beilstein Registry Number"
xref: Gmelin:1782960 "Gmelin Registry Number"
xref: Beilstein:1719752 "Beilstein Registry Number"
xref: CiteXplore:16901854 "PubMed citation"
is_a: CHEBI:26981
relationship: is_enantiomer_of CHEBI:42090

[Term]
id: CHEBI:17113
name: erythritol
alt_id: CHEBI:14215
alt_id: CHEBI:44263
alt_id: CHEBI:23946
alt_id: CHEBI:4840
alt_id: CHEBI:372804
def: "The meso-diastereomer of butane-1,2,3,4-tetrol." []
synonym: "erythro-tetritol" EXACT [IUPAC:]
synonym: "mesoerythritol" EXACT [ChemIDplus:]
synonym: "(2R,3S)-butane-1,2,3,4-tetrol" EXACT [IUPAC:]
synonym: "meso-erythritol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythrit" EXACT [NIST Chemistry WebBook:]
synonym: "MESO-ERYTHRITOL" EXACT [MSDchem:]
synonym: "Erythritol" EXACT [KEGG COMPOUND:]
synonym: "Phycitol" EXACT [KEGG COMPOUND:]
synonym: "Erythrite" EXACT [KEGG COMPOUND:]
synonym: "Erythrol" EXACT [KEGG COMPOUND:]
synonym: "Phycite" EXACT [KEGG COMPOUND:]
synonym: "C4H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXHWFMMPAWVPI-ZXZARUISBN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17979222 "PubMed citation"
xref: Gmelin:82499 "Gmelin Registry Number"
xref: ChemIDplus:149-32-6 "CAS Registry Number"
xref: Beilstein:1719753 "Beilstein Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: CiteXplore:16901854 "PubMed citation"
xref: MSDchem:MRY "MSDchem"
xref: NIST Chemistry WebBook:149-32-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00503 "KEGG COMPOUND"
xref: KEGG COMPOUND:149-32-6 "CAS Registry Number"
xref: ChEMBL:12639570 "PubMed citation"
is_a: CHEBI:48299

[Term]
id: CHEBI:35183
name: D-erythritol
is_a: CHEBI:17113

[Term]
id: CHEBI:15770
name: D-erythritol 4-phosphate
alt_id: CHEBI:4112
alt_id: CHEBI:12920
alt_id: CHEBI:20922
def: "An alditol 4-phosphate that has formula C4H11O7P." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRDCEYBRRFPBMZ-KSUZSOOXDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725684 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03494 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35183

is_a: CHEBI:22294
is_a: CHEBI:26980

[Term]
id: CHEBI:48310
name: apiitol
def: "A tetritol that has formula C5H12O5." []
synonym: "2-(hydroxymethyl)butane-1,2,3,4-tetrol" EXACT [ChEBI:]
synonym: "C5H12O5" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)C(O)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDXWEZQDLHNYFR-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5917048 "Beilstein Registry Number"
is_a: CHEBI:33729

[Term]
id: CHEBI:48307
name: L-apiitol
synonym: "OC[C@@H](O)C(O)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDXWEZQDLHNYFR-SCSAIBSYBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48310
relationship: is_enantiomer_of CHEBI:17702

[Term]
id: CHEBI:17702
name: D-apiitol
alt_id: CHEBI:12910
alt_id: CHEBI:4098
alt_id: CHEBI:20907
def: "An apiitol that has formula C5H12O5." []
synonym: "(S)-2-(hydroxymethyl)-1,2,3,4-butanetetrol" EXACT [ChemIDplus:]
synonym: "(3S)-2-(hydroxymethyl)butane-1,2,3,4-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(hydroxymethyl)erythritol" EXACT [ChemIDplus:]
synonym: "D-apiitol" EXACT [UniProt:]
synonym: "3-(Hydroxymethyl)erythritol" EXACT [KEGG COMPOUND:]
synonym: "D-Apiitol" EXACT [KEGG COMPOUND:]
synonym: "C5H12O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)C(O)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDXWEZQDLHNYFR-BYPYZUCNBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4242143 "Beilstein Registry Number"
xref: KEGG COMPOUND:10592-17-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01569 "KEGG COMPOUND"
xref: ChemIDplus:10592-17-3 "CAS Registry Number"
is_a: CHEBI:48310
relationship: is_enantiomer_of CHEBI:48307

[Term]
id: CHEBI:17754
name: glycerol
alt_id: CHEBI:5448
alt_id: CHEBI:42998
alt_id: CHEBI:24351
alt_id: CHEBI:131422
alt_id: CHEBI:14334
def: "An alditol compound having three carbons." []
synonym: "Gro" EXACT [JCBN:]
synonym: "glycerol" RELATED INN [ChemIDplus:]
synonym: "glycerol" EXACT [ChEBI:]
synonym: "glycyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "propane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyzerin" EXACT [ChEBI:]
synonym: "glycerine" EXACT [ChEBI:]
synonym: "Oelsuess" EXACT [ChEBI:]
synonym: "glycerolum" EXACT INN [ChemIDplus:]
synonym: "Glycerol" EXACT [KEGG COMPOUND:]
synonym: "1,2,3-Trihydroxypropane" EXACT [KEGG COMPOUND:]
synonym: "1,2,3-Propanetriol" EXACT [KEGG COMPOUND:]
synonym: "Glycerin" EXACT [KEGG COMPOUND:]
synonym: "GLYCEROL" EXACT [MSDchem:]
synonym: "C3H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=PEDCQBHIVMGVHV-UHFFFAOYAF" RELATED InChIKey [ChEBI:]
xref: DrugBank:DB04077 "DrugBank"
xref: CiteXplore:17979222 "PubMed citation"
xref: Gmelin:26279 "Gmelin Registry Number"
xref: KEGG DRUG:D00028 "KEGG DRUG"
xref: Beilstein:635685 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:56-81-5 "CAS Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: CiteXplore:16901854 "PubMed citation"
xref: KEGG COMPOUND:C00116 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-81-5 "CAS Registry Number"
xref: MSDchem:GOL "MSDchem"
xref: ChemIDplus:56-81-5 "CAS Registry Number"
xref: UM-BBD:c0066 "UM-BBD compID"
xref: ChEMBL:7031247 "PubMed citation"
xref: ChEMBL:12672239 "PubMed citation"
xref: ChEMBL:7392035 "PubMed citation"
is_a: CHEBI:17522
is_a: CHEBI:27136

[Term]
id: CHEBI:16597
name: glycerol 1,2-cyclic phosphate
alt_id: CHEBI:14335
alt_id: CHEBI:24352
alt_id: CHEBI:5449
def: "A glycerol phosphate that has formula C3H7O5P." []
synonym: "4-(hydroxymethyl)-1,3,2-dioxaphospholan-2-ol 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerol 1,2-cyclic phosphate" EXACT [UniProt:]
synonym: "Glycerol 1,2-cyclic phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H7O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1COP(O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXLGNXWMKNZOAA-JSWHHWTPCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03947 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17754
is_a: CHEBI:26707


[Term]
id: CHEBI:15978
name: sn-glycerol 3-phosphate
alt_id: CHEBI:26705
alt_id: CHEBI:10648
alt_id: CHEBI:42793
alt_id: CHEBI:12843
alt_id: CHEBI:12848
def: "A glycerol 1-phosphate that has formula C3H9O6P." []
synonym: "L-(glycerol 3-phosphate)" EXACT [CBN:]
synonym: "D-(glycerol 1-phosphate)" EXACT [CBN:]
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" EXACT [KEGG COMPOUND:]
synonym: "sn-Glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Glycerol-3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Glycerophosphoric acid" EXACT [KEGG COMPOUND:]
synonym: "SN-GLYCEROL-3-PHOSPHATE" EXACT [MSDchem:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-CIMYYVHPDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723975 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00093 "KEGG COMPOUND"
xref: MSDchem:G3P "MSDchem"
relationship: has_functional_parent CHEBI:17754
relationship: is_enantiomer_of CHEBI:16221
is_a: CHEBI:14336

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:4270
alt_id: CHEBI:12888
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" EXACT [KEGG COMPOUND:]
synonym: "D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-erythro-Imidazole-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate" EXACT [UniProt:]
synonym: "C6H11N2O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)c1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFYBTHCYPKEDQQ-RLULECAMDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04666 "KEGG COMPOUND"
is_a: CHEBI:26706
relationship: has_functional_parent CHEBI:17754
is_a: CHEBI:24780


[Term]
id: CHEBI:18299
name: 1-C-(indol-3-yl)glycerol 3-phosphate
alt_id: CHEBI:12417
alt_id: CHEBI:11201
alt_id: CHEBI:24825
alt_id: CHEBI:5915
def: "A sn-glycerol 3-phosphate that has formula C11H14NO6P." []
synonym: "Indole-3-glycerophosphate" EXACT [ChemIDplus:]
synonym: "2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "IGPS" EXACT [ChemIDplus:]
synonym: "C1-(3-Indolyl)-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Indoleglycerol phosphate" EXACT [KEGG COMPOUND:]
synonym: "(3-Indolyl)-glycerol phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-(Indol-3-yl)glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C11H14NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQEQTYPJSIEPHW-LUXCBXFACY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4220-97-7 "CAS Registry Number"
xref: Beilstein:289763 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03506 "KEGG COMPOUND"
is_a: CHEBI:26706
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:51793
name: (1S,2R)-1-C-(indol-3-yl)glycerol 3-phosphate
def: "A 1-C-(indol-3-yl)glycerol 3-phosphate that has formula C11H14NO6P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQEQTYPJSIEPHW-NSGVORINDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03506 "KEGG COMPOUND"
is_a: CHEBI:18299


[Term]
id: CHEBI:35741
name: glycerolipid
synonym: "glycerolipids" EXACT [ChEBI:]
is_a: CHEBI:18059
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:37739
name: glycerophospholipid
alt_id: CHEBI:5456
alt_id: CHEBI:24362
def: "Any derivative of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(alk-1-enyl) group attached to the glycerol residue." []
synonym: "glycerophospholipids" EXACT [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: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" EXACT [ChEBI:]
synonym: "OP(O)(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" EXACT 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" EXACT [ChEBI:]
synonym: "C3H6O6P" RELATED FORMULA [ChEBI:]
synonym: "OC(CO\\C([*])=C(\\[*])[*])COP(O)(O)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:14336
relationship: has_functional_parent CHEBI:17754
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:19439
alt_id: CHEBI:985
is_a: CHEBI:24360

[Term]
id: CHEBI:17517
name: phosphatidylglycerol
alt_id: CHEBI:14804
alt_id: CHEBI:26032
alt_id: CHEBI:26033
alt_id: CHEBI:8130
synonym: "phosphatidylglycerols" EXACT [ChEBI:]
synonym: "phosphatidylglycerol" EXACT [UniProt:]
is_a: CHEBI:24360

[Term]
id: CHEBI:17264
name: phosphatidylglycerol phosphate
alt_id: CHEBI:36724
alt_id: CHEBI:8131
alt_id: CHEBI:14805
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
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:17511
name: 1-O-(3-O-L-alanylphosphatidyl)glycerol
alt_id: CHEBI:1613
alt_id: CHEBI:11749
alt_id: CHEBI:19947
is_a: CHEBI:17517

[Term]
id: CHEBI:28494
name: cardiolipin
alt_id: CHEBI:23037
alt_id: CHEBI:3411
alt_id: CHEBI:41403
def: "A phospholipid composed of two molecules of phosphatidic acid covalently linked to a molecule of glycerol. Cardiolipins have four acyl chains which are usually unsaturated, though the specific fatty acids vary depending on the organisms." []
synonym: "cardiolipins" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "1',3'-Bis(1,2-diacyl-sn-glycero-3-phospho)-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "CARDIOLIPIN" EXACT [MSDchem:]
synonym: "C13H18O17P2R4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(COP(O)(=O)OCC(COC([*])=O)OC([*])=O)COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:3196084 "PubMed citation"
xref: LIPID MAPS:LMGP12010000 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05980 "KEGG COMPOUND"
xref: MSDchem:CDN "MSDchem"
is_a: CHEBI:17517

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLCSXHMJULHSJN-WXRBYKJCCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03274 "KEGG COMPOUND"
xref: Beilstein:1727736 "Beilstein Registry Number"
is_a: CHEBI:24360

[Term]
id: CHEBI:36315
name: glycerophosphoinositol
alt_id: CHEBI:35770
alt_id: CHEBI:26040
synonym: "glycerophosphoinositols" EXACT [ChEBI:]
is_a: CHEBI:37739
relationship: has_functional_parent CHEBI:24848

[Term]
id: CHEBI:28874
name: phosphatidylinositol
alt_id: CHEBI:18877
alt_id: CHEBI:494
def: "A class of glycerophospholipids in which a phosphatidyl group is esterified to one of the hydroxyl groups of inositol." []
synonym: "phosphatidylinositols" EXACT [ChEBI:]
is_a: CHEBI:36315

[Term]
id: CHEBI:16749
name: 1-phosphatidyl-1D-myo-inositol
alt_id: CHEBI:19088
alt_id: CHEBI:11291
alt_id: CHEBI:11292
alt_id: CHEBI:677
alt_id: CHEBI:11280
alt_id: CHEBI:19086
alt_id: CHEBI:11283
alt_id: CHEBI:679
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtdIns" EXACT [IUPAC:]
synonym: "phosphoinositide" EXACT [IUPAC:]
synonym: "1-(3-sn-phosphatidyl)-D-myo-inositol" EXACT [IUPAC:]
synonym: "1,2-diacyl-sn-glycero(3)phospho(1)-D-myo-inositol" EXACT [IUPAC:]
synonym: "(3-Phosphatidyl)-1-D-inositol" EXACT [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidyl-1D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "1-phosphatidyl-1D-myo-inositol" EXACT [UniProt:]
synonym: "1-Phosphatidyl-myo-inositol" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01194 "KEGG COMPOUND"
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
synonym: "PtdIns-3-P" EXACT [JCBN:]
synonym: "PtdIns3P" EXACT [JCBN:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphatidylinositol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)" EXACT [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-1D-myo-inositol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-phosphatidyl-1D-myo-inositol 3-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04549 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16749
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
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtdIns4P" EXACT [JCBN:]
synonym: "PtdIns-4-P" EXACT [JCBN:]
synonym: "1-phosphatidyl-1D-myo-inositol 4-phosphate" EXACT [UniProt:]
synonym: "1-phosphatidyl-1D-myo-inositol 4-monophosphate" EXACT [ChEBI:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-4'-phosphate)" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidylinositol 4-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01277 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16749
relationship: is_conjugate_acid_of CHEBI:58178
is_a: CHEBI:37530

[Term]
id: CHEBI:16500
name: 1-phosphatidyl-1D-myo-inositol 5-phosphate
alt_id: CHEBI:11290
alt_id: CHEBI:676
synonym: "PtdIns5P" EXACT [JCBN:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtdIns-5-P" EXACT [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)" 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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C11557 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16749
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" EXACT [JCBN:]
synonym: "PtsIns(3,4)P2" EXACT [JCBN:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 3,4-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate" EXACT [UniProt:]
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)" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C11554 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16749
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" EXACT [JCBN:]
synonym: "PtsIns-3,5-P2" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C11556 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16749
is_a: CHEBI:37328
relationship: is_conjugate_acid_of CHEBI:57923

[Term]
id: CHEBI:18348
name: 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate
alt_id: CHEBI:19087
alt_id: CHEBI:678
alt_id: CHEBI:11288
alt_id: CHEBI:11282
synonym: "PtsIns(4,5)P2" EXACT [JCBN:]
synonym: "PIP2" EXACT [ChEBI:]
synonym: "1-O-(3-sn-phosphatidyl)-1D-myo-inositol 4,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PtsIns-4,5-P2" EXACT [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)" EXACT [KEGG COMPOUND:]
synonym: "1-phosphatidyl-1D-myo-inositol 4,5-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](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O)OC([*])=O" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C04637 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16749
relationship: is_conjugate_acid_of CHEBI:58456
is_a: CHEBI:28910

[Term]
id: CHEBI:16618
name: 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate
alt_id: CHEBI:11284
alt_id: CHEBI:8136
alt_id: CHEBI:14807
alt_id: CHEBI:26039
synonym: "PIP3" EXACT [ChEBI:]
synonym: "PtsIns-3,4,5-P3" EXACT [JCBN:]
synonym: "PtsIns(3,4,5)P3" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycero-3-phospho-(1'-myo-inositol-3',4',5'-bisphosphate)" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05981 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16749
relationship: is_conjugate_acid_of CHEBI:57836
is_a: CHEBI:28765

[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" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00144 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04248 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:57997
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" EXACT [ChEBI:]
xref: SUBMITTER:G00145 "KEGG GLYCAN"
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" EXACT [ChEBI:]
is_a: CHEBI:24275

[Term]
id: CHEBI:15935
name: N-acetyl-D-glucosaminylphosphatidylinositol
alt_id: CHEBI:21537
alt_id: CHEBI:7139
alt_id: CHEBI:12572
synonym: "N-acetyl-D-glucosaminylphosphatidylinositols" EXACT [ChEBI:]
synonym: "N-Acetyl-D-glucosaminylphosphatidylinositol" EXACT [KEGG COMPOUND:]
synonym: "C19H30NO18PR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01288 "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]1OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)OC([*])=O" EXACT 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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01288 "KEGG COMPOUND"
xref: KEGG GLYCAN:G00143 "KEGG GLYCAN"
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" EXACT 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" EXACT 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" EXACT [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" EXACT 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" EXACT [ChEBI:]
xref: KEGG GLYCAN:G00146 "KEGG GLYCAN"
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" EXACT 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" EXACT 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" EXACT [ChEBI:]
xref: SUBMITTER:G00147 "KEGG GLYCAN"
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" EXACT [ChEBI:]
xref: SUBMITTER:G00148 "KEGG GLYCAN"
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" EXACT [ChEBI:]
xref: KEGG GLYCAN:G00149 "KEGG GLYCAN"
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" EXACT [ChEBI:]
xref: KEGG GLYCAN:G13044 "KEGG GLYCAN"
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" EXACT 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:28564
name: 1,2-didecanoyl-sn-phosphatidylinositol
alt_id: CHEBI:498
alt_id: CHEBI:18883
is_a: CHEBI:28874

[Term]
id: CHEBI:28765
name: phosphatidylinositol phosphate
alt_id: CHEBI:8135
alt_id: CHEBI:26038
alt_id: CHEBI:26037
synonym: "phosphatidylinositol phosphates" EXACT [ChEBI:]
is_a: CHEBI:28874

[Term]
id: CHEBI:37328
name: phosphatidylinositol bisphosphate
synonym: "phosphatidylinositol bisphosphates" EXACT [ChEBI:]
is_a: CHEBI:28765

[Term]
id: CHEBI:28910
name: 1-phosphatidyl-myo-inositol 4,5-bisphosphate
alt_id: CHEBI:26028
alt_id: CHEBI:8127
alt_id: CHEBI:14796
synonym: "1-Phosphatidyl-1D-myo-inositol 4,5-bisphosphate" RELATED [KEGG COMPOUND:]
synonym: "1-Phosphatidyl-D-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:]
xref: KEGG COMPOUND:C04637 "KEGG COMPOUND"
is_a: CHEBI:37328
relationship: is_conjugate_acid_of CHEBI:58597

[Term]
id: CHEBI:26036
name: phosphatidylinositol monophosphate
synonym: "phosphatidylinositol monophosphates" EXACT [ChEBI:]
is_a: CHEBI:28765

[Term]
id: CHEBI:26034
name: phosphatidylinositol 3-phosphate
synonym: "phosphatidylinositol 3-phosphates" EXACT [ChEBI:]
is_a: CHEBI:26036

[Term]
id: CHEBI:37530
name: phosphatidylinositol 4-phosphate
alt_id: CHEBI:8134
alt_id: CHEBI:26035
is_a: CHEBI:26036

[Term]
id: CHEBI:37329
name: phosphatidylinositol 5-phosphate
is_a: CHEBI:26036

[Term]
id: CHEBI:16617
name: 1-acylglycerophosphoinositol
alt_id: CHEBI:592
alt_id: CHEBI:11231
alt_id: CHEBI:18997
def: "A glycerophosphoinositol acylated at O(1) of the glycerol moiety." []
synonym: "1-acylglycerophosphoinositols" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03819 "KEGG COMPOUND"
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:35766
name: glycerophosphoserine
synonym: "glycerophosphoserines" EXACT [ChEBI:]
is_a: CHEBI:37739

[Term]
id: CHEBI:52565
name: acylglycerophosphoserine
synonym: "acylglycerophosphoserines" EXACT [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: "1-acyl-sn-glycero-3-phosphoserines" EXACT [ChEBI:]
synonym: "{[(2R)-2-hydroxy-3-(octadecanoyloxy)propoxy]hydroxyphosphoryl}-L-serine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-octadecanoyl-2-lyso-phosphatidylserine" EXACT [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" EXACT SMILES [ChEBI:]
xref: Beilstein:9241376 "Beilstein Registry Number"
xref: LIPID MAPS:LMGP03050006 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:17754
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZWNYZVVZXZRRH-IAILBNBMDC" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMGP03050001 "LIPID MAPS instance"
xref: Beilstein:8177685 "Beilstein Registry Number"
is_a: CHEBI:52603
relationship: has_functional_parent CHEBI:17754

[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" EXACT [ChEBI:]
synonym: "phosphatidyl-L-serine" EXACT [UniProt:]
synonym: "C8H12NO10PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@@H](COP(O)(=O)OCC(COC([*])=O)OC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
xref: CiteXplore:3196084 "PubMed citation"
is_a: CHEBI:52603
relationship: is_conjugate_acid_of CHEBI:58436
is_a: CHEBI:37646

[Term]
id: CHEBI:11750
name: 3-sn-phosphatidyl-L-serine
def: "An sn-glycerophosphoserine compound having acyl substituents at the 1- and 2-hydroxy positions." []
synonym: "3-sn-phosphatidyl-L-serines" EXACT [ChEBI:]
synonym: "C8H12NO10PR2" RELATED FORMULA [ChEBI:]
synonym: "N[C@@H](COP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O)C(O)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:18303
relationship: has_functional_parent CHEBI:17754
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" EXACT [ChemIDplus:]
synonym: "1-Palmitoyl-2-oleoyl-glycero-3-phosphoserine" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h44,46H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIWCYIUQAVBPGV-PBNBLFBADL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMGP03010024 "LIPID MAPS instance"
xref: KEGG COMPOUND:C13880 "KEGG COMPOUND"
xref: ChemIDplus:40290-44-6 "CAS Registry Number"
xref: Beilstein:6709144 "Beilstein Registry Number"
is_a: CHEBI:11750
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:37646
name: 2-acyl-sn-glycero-3-phosphoserine
alt_id: CHEBI:986
alt_id: CHEBI:19440
synonym: "2-acyl-sn-glycero-3-phosphoserines" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05974 "KEGG COMPOUND"
is_a: CHEBI:52565

[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:20866
alt_id: CHEBI:13267
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" EXACT [KEGG COMPOUND:]
synonym: "1-Acyl-sn-glycero-3-cytidine-5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "CDP-acylglycerol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMGP13050000 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02255 "KEGG COMPOUND"
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:20868
synonym: "cytidine 5'-(3-{1-[(2S)-2,3-bis(acyloxy)propyl]} trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDP-diacylglycerol" EXACT [UniProt:]
synonym: "1,2-Diacyl-sn-glycero-3-cytidine-5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "CDPdiacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "CDP-1,2-diacylglycerol" EXACT [KEGG COMPOUND:]
synonym: "CDP-diacylglycerols" EXACT [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" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMGP13010000 "LIPID MAPS instance"
xref: KEGG COMPOUND:C00269 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "phosphatidic acid" EXACT [UniProt:]
synonym: "3-sn-Phosphatidate" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidate" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diacyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphatidic acid" EXACT [KEGG COMPOUND:]
synonym: "C5H7O8PR2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00416 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C5H7O8PR2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OC[C@@H](COC([*])=O)OC([*])=O" EXACT 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" EXACT [IUPAC:]
synonym: "1,2-diacyl-sn-glycero(3)phospho" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphatidyl" EXACT [ChEBI:]
relationship: is_substituent_group_from CHEBI:16337
is_a: CHEBI:24433

[Term]
id: CHEBI:36570
name: monoacylglycerol phosphate
synonym: "monoacylglycerol phosphates" EXACT [ChEBI:]
is_a: CHEBI:37739

[Term]
id: CHEBI:17088
name: acyl-sn-glycerol 3-phosphate
alt_id: CHEBI:22224
alt_id: CHEBI:13726
alt_id: CHEBI:2460
synonym: "acyl-sn-glycerol 3-phosphates" EXACT [ChEBI:]
synonym: "acyl-sn-glycerol 3-phosphate" EXACT [UniProt:]
synonym: "Acyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03849 "KEGG COMPOUND"
is_a: CHEBI:36570
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:11241
alt_id: CHEBI:11237
alt_id: CHEBI:19003
alt_id: CHEBI:594
synonym: "(2R)-1-alkoxy-3-(phosphonooxy)propan-2-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-alkyl-2-acetyl-sn-glycerol 3-phosphates" EXACT [ChEBI:]
synonym: "1-alkyl-2-acetyl-sn-glycero-3-phosphate" EXACT [UniProt:]
synonym: "1-Alkyl-2-acetyl-sn-glycero-3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)O[C@H](CO[*])COP(O)(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01264 "KEGG COMPOUND"
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:18993
alt_id: CHEBI:590
alt_id: CHEBI:11227
synonym: "1-acyl-sn-glycerol 3-phosphates" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00681 "KEGG COMPOUND"
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:19078
alt_id: CHEBI:664
alt_id: CHEBI:415981
alt_id: CHEBI:11279
def: "A 1-acyl-sn-glycerol 3-phosphate that has formula C19H39O7P." []
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl hexadecanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R)-2-hydroxy-3-(phosphonooxy)propyl palmitate" EXACT [ChEBI:]
synonym: "1-Palmitoylglycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-Hexadecanoyl-sn-glycero-3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-palmitoyl-sn-glycerol 3-phosphate" EXACT [UniProt:]
synonym: "C19H39O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNDYKPRNFWPPFU-VCATXYQLDN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMGP10050006 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04036 "KEGG COMPOUND"
is_a: CHEBI:16975


[Term]
id: CHEBI:17936
name: 2-acyl-sn-glycerol 3-phosphate
alt_id: CHEBI:19441
alt_id: CHEBI:987
alt_id: CHEBI:11500
is_a: CHEBI:17088

[Term]
id: CHEBI:36571
name: prenylglycerol phosphate
synonym: "prenylglycerol phosphates" EXACT [ChEBI:]
is_a: CHEBI:37739

[Term]
id: CHEBI:24232
name: geranylgeranylglycerol 1-phosphate
synonym: "geranylgeranylglycerol 1-phosphates" EXACT [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:19305
alt_id: CHEBI:11416
alt_id: CHEBI:871
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)" EXACT [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: "C\\C(C)=C/CC\\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)CC\\C=C(/C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h44-45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHMXLRRVANEOOG-BSYLEGHRDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04638 "KEGG COMPOUND"

is_a: CHEBI:24232

[Term]
id: CHEBI:50725
name: 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate
def: "A 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate that has formula C43H73O6P." []
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" EXACT [ChEBI:]
synonym: "2,3-di-O-geranylgeranyl-sn-glycerol-1-phosphate" EXACT [UniProt:]
synonym: "C43H73O6P" RELATED FORMULA [ChEBI:]
synonym: "C\\C(C)=C/CC\\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)CC\\C=C(/C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h44-45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHMXLRRVANEOOG-UKAZGPNLDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6168771 "Beilstein Registry Number"
is_a: CHEBI:16266


[Term]
id: CHEBI:50726
name: CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol
synonym: "CDP-2,3-digeranylgeranyl sn-G-1-P" EXACT [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: "C\\C(C)=C/CC\\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)N2C=CC(N)=NC2=O)OC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(/C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h59,61H,53H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCAZOLWWPLSROK-KUIXLJBSDY" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17239
relationship: has_functional_parent CHEBI:50725


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h25-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJLPWUCPFAJINB-CKSKQKMXDA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJLPWUCPFAJINB-HUSSXKNYDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:10308191 "Beilstein Registry Number"
is_a: CHEBI:48869
relationship: is_enantiomer_of CHEBI:16206

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJLPWUCPFAJINB-JRBZJFHPDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04590 "KEGG COMPOUND"
xref: Beilstein:6156507 "Beilstein Registry Number"
is_a: CHEBI:48869
relationship: is_enantiomer_of CHEBI:48868


[Term]
id: CHEBI:36567
name: glycerophosphonolipid
synonym: "glycerophosphonolipids" EXACT [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" EXACT [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" EXACT [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-glycerol
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:18980
alt_id: CHEBI:11240
alt_id: CHEBI:19006
alt_id: CHEBI:596
is_a: CHEBI:19009

[Term]
id: CHEBI:37812
name: dialkylglycerol
synonym: "dialkylglycerols" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:35741
relationship: has_functional_parent CHEBI:17754

[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" EXACT [ChEBI:]
synonym: "C49H96O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTQBFRLXJHHRMD-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2031976 "Beilstein Registry Number"
is_a: CHEBI:52576
relationship: has_functional_parent CHEBI:17754

[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" EXACT [ChEBI:]
is_a: CHEBI:35741
relationship: has_functional_parent CHEBI:17754

[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" EXACT [ChEBI:]
synonym: "1-Alkenyl-2-acylglycerol" EXACT [KEGG COMPOUND:]
synonym: "1-alkenyl-2-acylglycerol" RELATED [UniProt:]
synonym: "C6H6O4R4" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO\\C([*])=C(\\[*])[*])OC([*])=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03454 "KEGG COMPOUND"
is_a: CHEBI:52577
relationship: has_functional_parent CHEBI:17754

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYZMEQIXKKGYKR-CHAYHAMRBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4594477 "Beilstein Registry Number"
is_a: CHEBI:16903
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:18898
name: 1,2-dinitroglycerol
alt_id: CHEBI:579625
def: "A dinitroglycerol that has formula C3H6N2O7." []
synonym: "1,2,3-Propanetriol, 1,2-dinitrate" EXACT [NIST Chemistry WebBook:]
synonym: "Glyceryl-1,2-dinitrate" EXACT [ChemIDplus:]
synonym: "1,2-Dinitroglycerin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O7/c6-1-3(12-5(9)10)2-11-4(7)8/h3,6H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFVHBTOOPNJKLV-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:621-65-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:621-65-8 "CAS Registry Number"
xref: UM-BBD:621-65-8 "CAS Registry Number"
xref: ChEBI:c0062 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17754
is_a: CHEBI:15734
is_a: CHEBI:23821

[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" EXACT [ChEBI:]
synonym: "1-(alk-1-enyl)glycerols" EXACT [ChEBI:]
synonym: "1-(alk-1-enyl)-glycerol" EXACT [ChEBI:]
synonym: "C5H7O3R3" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CO\\C([*])=C(\\[*])[*]" EXACT SMILES [ChEBI:]
relationship: has_functional_parent CHEBI:17754
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBTIUALKZHXQNM-VVLLFNJHBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3082949 "Beilstein Registry Number"
is_a: CHEBI:52569
relationship: has_functional_parent CHEBI:17754

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRWMBHYHFFGEEC-KTKRTIGZBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13860 "KEGG COMPOUND"
xref: ChemIDplus:34783-94-3 "CAS Registry Number"
xref: Beilstein:1912756 "Beilstein Registry Number"
xref: KEGG COMPOUND:34783-94-3 "CAS Registry Number"
is_a: CHEBI:52575
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:34115
name: 1-O-hexadecyl-sn-glycerol
def: "A 1-n-hexadecyl analogue of an optically active alkylglycerol compound." []
synonym: "1-O-Hexadecyl-sn-glycerol" EXACT [KEGG COMPOUND:]
synonym: "(2S)-3-(hexadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerol hexadecyl ether" EXACT [KEGG COMPOUND:]
synonym: "Chimyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-O-Hexadecylglycerol" EXACT [KEGG COMPOUND:]
synonym: "C19H40O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCOC[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOWQBDFWEXAXPB-IBGZPJMEBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724516 "Beilstein Registry Number"
xref: ChemIDplus:506-03-6 "CAS Registry Number"
xref: KEGG COMPOUND:C13859 "KEGG COMPOUND"
is_a: CHEBI:52575
relationship: has_functional_parent CHEBI:17754

[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" EXACT [ChEBI:]
synonym: "1,2-diacylglycerol 3-pyrophosphate" EXACT [ChEBI:]
synonym: "1,2-diacylglycerol 3-diphosphates" EXACT [ChEBI:]
synonym: "C5H8O11P2R2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46731
relationship: has_functional_parent CHEBI:17754

[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" EXACT [KEGG COMPOUND:]
synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol 3-pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-pyrophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40-41,43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGPOTEGAEDLRDC-KKQBSFSVDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMGP11010001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C13890 "KEGG COMPOUND"
is_a: CHEBI:52643
relationship: has_functional_parent CHEBI:17754

[Term]
id: CHEBI:36307
name: glycosyl alditol
is_a: CHEBI:17522

[Term]
id: CHEBI:24406
name: glycosylglycerol
synonym: "glycosylglycerols" EXACT [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:5259
alt_id: CHEBI:11746
alt_id: CHEBI:1677
alt_id: CHEBI:582564
alt_id: CHEBI:20243
def: "A galactosylglycerol that has formula C9H18O8." []
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" EXACT [KEGG COMPOUND:]
synonym: "Galactosylglycerol" EXACT [KEGG COMPOUND:]
synonym: "3-beta-D-galactosyl-sn-glycerol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHJUPBDCSOGIKX-NTXXKDEIBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05401 "KEGG COMPOUND"
is_a: CHEBI:24168

[Term]
id: CHEBI:24167
name: galactosylglycerol phosphate
synonym: "galactosylglycerol phosphates" EXACT [ChEBI:]
is_a: CHEBI:36310
relationship: has_functional_parent CHEBI:24168

[Term]
id: CHEBI:17506
name: 2-(alpha-D-galactosyl)-sn-glycerol 3-phosphate
alt_id: CHEBI:976
alt_id: CHEBI:19415
alt_id: CHEBI:11465
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLJAVYDLNJODGD-IKSJIOBUDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04641 "KEGG COMPOUND"
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)" EXACT [IUPAC:]
synonym: "(2R)-3-(alpha-D-galactopyranosyloxy)-2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-alpha-D-galactosyl-sn-glycerol 3-phosphate" EXACT [UniProt:]
synonym: "alpha-D-Galactosyl-(1,1')-sn-glycerol 3-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFHNNRXYOUPLDR-IKSJIOBUDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04703 "KEGG COMPOUND"
is_a: CHEBI:24167

[Term]
id: CHEBI:24287
name: glucosylglycerol
is_a: CHEBI:24406
is_a: CHEBI:36307

[Term]
id: CHEBI:24286
name: glucosylglycerol phosphate
synonym: "glucosylglycerol phosphates" EXACT [ChEBI:]
is_a: CHEBI:36310
relationship: has_functional_parent CHEBI:24287

[Term]
id: CHEBI:16720
name: 2-O-(beta-D-glucosyl)-sn-glycerol 3-phosphate
alt_id: CHEBI:11468
alt_id: CHEBI:19416
alt_id: CHEBI:980
alt_id: CHEBI:11469
def: "A glucosylglycerol phosphate that has formula C9H19O11P." []
synonym: "(2R)-2-(beta-D-glucopyranosyloxy)-3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(beta-D-Glucosyl)-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLJAVYDLNJODGD-FINQXVIMDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10517 "KEGG COMPOUND"
is_a: CHEBI:24286

[Term]
id: CHEBI:46658
name: heptitol
synonym: "heptitols" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXQKEKGBFMQTML-BIVRFLNRBS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46658

[Term]
id: CHEBI:22297
name: alditol phosphate
synonym: "alditol phosphates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:16298
name: D-mannitol 1-phosphate
alt_id: CHEBI:4205
alt_id: CHEBI:12997
alt_id: CHEBI:21051
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: "D-mannitol 1-phosphate" EXACT [UniProt:]
synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-XFRZTZETDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00644 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16899
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: "An alditol 1-phosphate that has formula C6H15O9P." []
synonym: "D-galactitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-D-galactitol" EXACT [IUPAC:]
synonym: "galactitol-1-phosphate" EXACT [UniProt:]
synonym: "D-Galactitol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Galactitol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-Galactitol 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-RGXRRWQXDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:15664-55-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06311 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16813
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" EXACT [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" EXACT [ChEBI:]
synonym: "3-O-phosphono-D-glucitol" EXACT [IUPAC:]
synonym: "C6H15O9P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OP(O)(O)=O)[C@@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSCVCIHYYQHRMQ-KCEOQOKWDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22293
is_a: CHEBI:26725
relationship: has_functional_parent CHEBI:17924

[Term]
id: CHEBI:22294
name: alditol 4-phosphate
synonym: "alditol 4-phosphates" EXACT [ChEBI:]
synonym: "alditol 4-phosphate" EXACT [ChEBI:]
is_a: CHEBI:22297

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFAUKWZNPVBCFF-BFXDQDSFDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11435 "KEGG COMPOUND"
is_a: CHEBI:35240
is_a: CHEBI:22294
is_a: CHEBI:26980


[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" EXACT [KEGG COMPOUND:]
synonym: "C14H26N3O17P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)[C@]([H])(CO)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H24N3O17P3/c14-9-1-2-16(13(21)15-9)12-11(20)10(19)8(31-12)5-30-36(27,28)33-35(25,26)29-4-6(18)7(3-17)32-34(22,23)24/h1-2,6-8,10-12,17-20H,3-5H2,(H,25,26)(H,27,28)(H2,14,15,21)(H2,22,23,24)/t6-,7+,8-,10-,11-,12-/m1/s1/f/h22-23,25,27H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBIIRBQHHXDETO-UHWRRRIDDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11436 "KEGG COMPOUND"
is_a: CHEBI:35240
is_a: CHEBI:22294
is_a: CHEBI:26980


[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" EXACT [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" EXACT [ChEBI:]
synonym: "1-O-phosphono-D-arabinitol" EXACT [IUPAC:]
synonym: "D-arabinitol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinitol 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-JNXKFHCMDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03509 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18403
relationship: has_functional_parent CHEBI:18333
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:8842
alt_id: CHEBI:26553
is_a: CHEBI:22295
is_a: CHEBI:26554

[Term]
id: CHEBI:16246
name: D-ribitol 5-phosphate
alt_id: CHEBI:4231
alt_id: CHEBI:21075
alt_id: CHEBI:44693
alt_id: CHEBI:45310
alt_id: CHEBI:13009
def: "A ribitol 5-phosphate that has formula C5H13O8P." []
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: "D-ribitol 5-phosphate" EXACT [UniProt:]
synonym: "C5H13O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-UYXRDBCVDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01068 "KEGG COMPOUND"
xref: MSDchem:OR5 "MSDchem"
xref: MSDchem:R5P "MSDchem"
relationship: has_functional_parent CHEBI:15963

is_a: CHEBI:37534

[Term]
id: CHEBI:16772
name: xylitol 5-phosphate
alt_id: CHEBI:15329
alt_id: CHEBI:27340
alt_id: CHEBI:42125
alt_id: CHEBI:10079
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 [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJDOAZKNBQCAGE-MFVPJPELDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02895 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17151
is_a: CHEBI:22295
is_a: CHEBI:27341

[Term]
id: CHEBI:18247
name: 5-amino-6-(5-phosphoribitylamino)uracil
alt_id: CHEBI:2031
alt_id: CHEBI:12107
def: "An alditol 5-phosphate that has formula C9H17N4O9P." []
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: "5-Amino-6-(5-phosphoribitylamino)uracil" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-6-(5'-phosphoribitylamino)uracil" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-2,6-dioxy-4-(5'-phosphoribitylamino)pyrimidine" EXACT [KEGG COMPOUND:]
synonym: "5-amino-6-(5-phosphoribitylamino)uracil" EXACT [UniProt:]
synonym: "C9H17N4O9P" RELATED FORMULA [ChEBI:]
synonym: "C9H17N4O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CNc1[nH]c(=O)[nH]c(=O)c1N)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13,19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQRINYISXYAZKL-FXWJSALTDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04454 "KEGG COMPOUND"
is_a: CHEBI:26554
is_a: CHEBI:22295
is_a: CHEBI:22532
relationship: is_conjugate_acid_of CHEBI:58421

[Term]
id: CHEBI:35375
name: alditol 6-phosphate
alt_id: CHEBI:2557
alt_id: CHEBI:22296
synonym: "alditol 6-phosphates" EXACT [ChEBI:]
synonym: "Alditol 6-phosphate" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02810 "KEGG COMPOUND"
is_a: CHEBI:22297

[Term]
id: CHEBI:17044
name: D-glucitol 6-phosphate
alt_id: CHEBI:21093
alt_id: CHEBI:4247
alt_id: CHEBI:9202
alt_id: CHEBI:13021
alt_id: CHEBI:45426
alt_id: CHEBI:15094
def: "An alditol 6-phosphate that has formula C6H15O9P." []
synonym: "Sorbitol-6-phosphate" EXACT [ChemIDplus:]
synonym: "6-O-phosphono-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucitol, 6-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "D-glucitol 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Sorbitol 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Sorbitol 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-sorbitol 6-phosphate" EXACT [UniProt:]
synonym: "sorbitol 6-phosphate" EXACT [UniProt:]
synonym: "C6H15O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACTWZZMVMUKNG-AMXJKQDCDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20479-58-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01096 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17924
is_a: CHEBI:35375
is_a: CHEBI:26725

[Term]
id: CHEBI:24582
name: hexitol phosphate
synonym: "hexitol phosphates" EXACT [ChEBI:]
synonym: "hexitol phosphate" EXACT [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:26725
name: glucitol phosphate
synonym: "sorbitol phosphate" EXACT [ChEBI:]
synonym: "glucitol phosphates" EXACT [ChEBI:]
is_a: CHEBI:24582

[Term]
id: CHEBI:25898
name: pentitol phosphate
synonym: "pentitol phosphate" EXACT [ChEBI:]
synonym: "pentitol phosphates" EXACT [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:22593
name: arabinitol phosphate
synonym: "arabinitol phosphates" EXACT [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" EXACT [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:7135
alt_id: CHEBI:21534
alt_id: CHEBI:12569
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)" EXACT [KEGG COMPOUND:]
synonym: "(C13H24NO12P)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04667 "KEGG COMPOUND"
is_a: CHEBI:26172

[Term]
id: CHEBI:16644
name: O-D-alanyl-poly(ribitol phosphate)
alt_id: CHEBI:7679
alt_id: CHEBI:12707
alt_id: CHEBI:21935
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" EXACT [ChemIDplus:]
synonym: "poly{[(1S,2S,3R)-1,2,3-trihydroxybutane-1,4-diyl]oxy(hydroxyphosphoryl)oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyribitol phosphate" EXACT [ChemIDplus:]
synonym: "Polyribosylribitolphosphate" EXACT [ChemIDplus:]
synonym: "(Ribitol phosphate)n+1" EXACT [KEGG COMPOUND:]
synonym: "Poly(ribitol phosphate)" EXACT [KEGG COMPOUND:]
synonym: "(Ribitol phosphate)n" EXACT [KEGG COMPOUND:]
synonym: "poly(ribitol phosphate)" EXACT [UniProt:]
synonym: "(C5H11O7P)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:51584-96-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00653 "KEGG COMPOUND"
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)" EXACT [KEGG COMPOUND:]
synonym: "(C11H21O12P)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04429 "KEGG COMPOUND"
is_a: CHEBI:26172

[Term]
id: CHEBI:32098
name: riboflavin sodium phosphate
relationship: has_functional_parent CHEBI:17015
is_a: CHEBI:26554

[Term]
id: CHEBI:15045
name: riboflavin cyclic 4',5'-phosphate
relationship: has_functional_parent CHEBI:17015
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14,19-20H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACIVVGBVOVHFPQ-JDHYSHHODV" RELATED InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15963
is_a: CHEBI:26554

[Term]
id: CHEBI:27341
name: xylitol phosphate
synonym: "xylitol phosphate" EXACT [ChEBI:]
synonym: "xylitol phosphates" EXACT [ChEBI:]
is_a: CHEBI:25898

[Term]
id: CHEBI:45538
name: 1,4-anhydro-5-O-phosphono-D-xylitol
alt_id: CHEBI:45535
alt_id: CHEBI:44321
is_a: CHEBI:27341

[Term]
id: CHEBI:26980
name: tetritol phosphate
synonym: "tetritol phosphates" EXACT [ChEBI:]
synonym: "tetritol phosphate" EXACT [ChEBI:]
is_a: CHEBI:22297

[Term]
id: CHEBI:18425
name: 2-C-methyl-D-erythritol 2,4-cyclic diphosphate
alt_id: CHEBI:1029
alt_id: CHEBI:11482
alt_id: CHEBI:11481
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" EXACT [KEGG COMPOUND:]
synonym: "3-Methyl-1,2,3,4-tetrahydroxybutane-1,3-cyclic bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O9P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@]1(CO)OP(O)(=O)OP(O)(=O)OC[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFRQRNJMIIUYDI-VGBZQWAHDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11453 "KEGG COMPOUND"
xref: KEGG COMPOUND:143488-44-2 "CAS Registry Number"
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" EXACT [UniProt:]
synonym: "2-C-Methyl-D-erythritol 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H13O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CO)[C@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMWHRVNVKDKBRG-AEANSFCWDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11434 "KEGG COMPOUND"
is_a: CHEBI:26980


[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" EXACT [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:11216
alt_id: CHEBI:19015
alt_id: CHEBI:18981
alt_id: CHEBI:603
alt_id: CHEBI:654
alt_id: CHEBI:11245
synonym: "1-alkyl-sn-glycerol 3-phosphates" EXACT [ChEBI:]
synonym: "1-O-Alkyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-Alkyl-sn-glycerol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-Alkyl-sn-glycero-3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-alkyl-sn-glycerol 3-phosphate" EXACT [UniProt:]
synonym: "C3H8O6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CO[*])COP(O)(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03968 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58014
is_a: CHEBI:22329

[Term]
id: CHEBI:18321
name: 1-(sn-glycero-3-phospho)-1D-myo-inositol
alt_id: CHEBI:26695
alt_id: CHEBI:11200
alt_id: CHEBI:10645
def: "A myo-inositol monophosphate 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMVUIWJCUQSHLZ-FJMVZBPEDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01225 "KEGG COMPOUND"
is_a: CHEBI:26706
is_a: CHEBI:25446
relationship: is_conjugate_acid_of CHEBI:58444

[Term]
id: CHEBI:36310
name: glycosylglycerol phosphate
synonym: "glycosylglycerol phosphates" EXACT [ChEBI:]
is_a: CHEBI:26707

[Term]
id: CHEBI:3121
name: bis(glycerophospho)glycerol
synonym: "OCC(O)COP(O)(=O)OCC(O)COP(O)(=O)OCC(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCBRFGAYXGRKBS-KJQBJTEXCT" EXACT 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:26702
alt_id: CHEBI:12844
alt_id: CHEBI:39668
alt_id: CHEBI:26703
alt_id: CHEBI:5450
def: "A sn-glycerol 1-phosphate that has formula C3H9O6P." []
synonym: "(2S)-2,3-dihydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sn-glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(glycerol 3-phosphate)" EXACT [CBN:]
synonym: "L-(glycerol 1-phosphate)" EXACT [CBN:]
synonym: "SN-GLYCEROL-1-PHOSPHATE" EXACT [MSDchem:]
synonym: "sn-Glycerol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-PRLLIMAUDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723976 "Beilstein Registry Number"
xref: MSDchem:1GP "MSDchem"
xref: KEGG COMPOUND:C00623 "KEGG COMPOUND"
is_a: CHEBI:37528
relationship: is_enantiomer_of CHEBI:15978
is_a: CHEBI:14336


[Term]
id: CHEBI:15943
name: poly(glycerol phosphate)
alt_id: CHEBI:26170
alt_id: CHEBI:284
alt_id: CHEBI:11109
alt_id: CHEBI:14848
def: "A homopolymer molecule 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: "Polyglycerolphosphate" EXACT [ChemIDplus:]
synonym: "Poly(grop)" EXACT [ChemIDplus:]
synonym: "poly(glycerol phosphate)s" EXACT [ChEBI:]
synonym: "(Glycerophosphate)n+1" EXACT [KEGG COMPOUND:]
synonym: "(Glycerophosphate)n" EXACT [KEGG COMPOUND:]
synonym: "Poly(glycerol phosphate)" EXACT [KEGG COMPOUND:]
synonym: "poly(glycerol phosphate)" EXACT [UniProt:]
synonym: "(C6H14O11P2)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/C6H16O11P2/c7-1-5(8)2-16-19(13,14)17-4-6(9)3-15-18(10,11)12/h5-9H,1-4H2,(H,13,14)(H2,10,11,12)/f/h10-11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOLQOWHPTBTMKS-OXWFUWDKCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52007-79-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02768 "KEGG COMPOUND"
is_a: CHEBI:26707
is_a: CHEBI:37997


[Term]
id: CHEBI:27602
name: O-alpha-D-glucosyl poly(glycerol phosphate)
alt_id: CHEBI:12324
alt_id: CHEBI:22395
alt_id: CHEBI:10252
def: "A poly(glycerol phosphate) compound having alpha-D-glucosyl residues at the secondary hydroxy groups on the repeating units." []
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)" EXACT [KEGG COMPOUND:]
synonym: "C9H19O11P(C3H7O5P)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h19-20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVGGAOGCVJSXBB-GYEWDPSJDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04508 "KEGG COMPOUND"
is_a: CHEBI:15943
is_a: CHEBI:53590

[Term]
id: CHEBI:16890
name: glycerol monophosphate
alt_id: CHEBI:10649
alt_id: CHEBI:35772
alt_id: CHEBI:35141
alt_id: CHEBI:12849
synonym: "glycerol dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycerophosphoric acid" EXACT [ChemIDplus:]
synonym: "sn-Glyceryl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:27082-31-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03189 "KEGG COMPOUND"
is_a: CHEBI:26707

[Term]
id: CHEBI:17270
name: glycerol 2-phosphate
alt_id: CHEBI:26704
alt_id: CHEBI:5451
alt_id: CHEBI:14337
alt_id: CHEBI:42620
def: "A glycerol monophosphate that has formula C3H9O6P." []
synonym: "glycerol 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-propanetriol, 2-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "1,3-hydroxy-2-propyl dihydrogen phosphate" EXACT [ChemIDplus:]
synonym: "beta-glycerophosphoric acid" EXACT [ChemIDplus:]
synonym: "Glycerol 2-phosphate" EXACT [KEGG COMPOUND:]
synonym: "glycerol 2-phosphate" EXACT [UniProt:]
synonym: "2-HYDROXY-1-(HYDROXYMETHYL)ETHYL DIHYDROGEN PHOSPHATE" EXACT [MSDchem:]
synonym: "C3H9O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(CO)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCLVCXQIBBOPH-ZDKSUBDRCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17181-54-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02979 "KEGG COMPOUND"
xref: MSDchem:G2H "MSDchem"
is_a: CHEBI:16890

[Term]
id: CHEBI:31336
name: calcium glycerophosphate
relationship: has_functional_parent CHEBI:17270

[Term]
id: CHEBI:14336
name: glycerol 1-phosphate
alt_id: CHEBI:341014
def: "A glycerol monophosphate that has formula C3H9O6P." []
synonym: "3-glycerophosphate" EXACT [ChemIDplus:]
synonym: "2,3-dihydroxypropyl dihydrogen phosphate" EXACT [ChEBI:]
synonym: "alpha-glycerophosphoric acid" EXACT [ChemIDplus:]
synonym: "1,2,3-propanetriol, 1-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "1-glycerophosphate" EXACT [ChemIDplus:]
synonym: "glycerol alpha-phosphate" EXACT [ChemIDplus:]
synonym: "glycerol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-phosphoglycerol" EXACT [ChemIDplus:]
synonym: "1-glycerophosphoric acid" EXACT [ChemIDplus:]
synonym: "2,3-hydroxy-1-propyl dihydrogen phosphate" EXACT [ChemIDplus:]
synonym: "C3H9O6P" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWUCVROLDVIAJX-ZDKSUBDRCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:57-03-4 "CAS Registry Number"
is_a: CHEBI:16890

[Term]
id: CHEBI:55491
name: glycerol 1-phosphodiester
def: "A monoester of glycerophosphoric acid where R is an organyl group." []
synonym: "glycerophosphodiester" EXACT [ChEBI:]
synonym: "glycerol 1-phosphodiesters" EXACT [ChEBI:]
synonym: "glycerophosphodiesters" EXACT [ChEBI:]
synonym: "glycerol-1-phosphodiester" EXACT [ChEBI:]
synonym: "glycerol-1-phosphodiesters" EXACT [ChEBI:]
synonym: "C3H8O6PR" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)COP(O)(=O)O[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:14336

[Term]
id: CHEBI:24583
name: hexitol
synonym: "hexitol" EXACT [ChEBI:]
synonym: "hexitols" EXACT [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:16813
name: galactitol
alt_id: CHEBI:5251
alt_id: CHEBI:24139
alt_id: CHEBI:53575
alt_id: CHEBI:14286
def: "An optically inactive hexitol having meso-configuration." []
synonym: "D-Dulcitol" EXACT [ChemIDplus:]
synonym: "meso-galactitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactitol" EXACT [ChEBI:]
synonym: "Galactitol" EXACT [KEGG COMPOUND:]
synonym: "Dulcitol" EXACT [KEGG COMPOUND:]
synonym: "Dulcose" EXACT [KEGG COMPOUND:]
synonym: "galactitol" EXACT [UniProt:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-GUCUJZIJBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721903 "Beilstein Registry Number"
xref: CiteXplore:17979222 "PubMed citation"
xref: ChemIDplus:608-66-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:608-66-2 "CAS Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: Gmelin:83163 "Gmelin Registry Number"
xref: CiteXplore:16901854 "PubMed citation"
xref: KEGG COMPOUND:608-66-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01697 "KEGG COMPOUND"
is_a: CHEBI:24583

[Term]
id: CHEBI:24766
name: iditol
synonym: "Idit" EXACT [ChEBI:]
synonym: "iditol" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" EXACT [IUPAC:]
synonym: "C6H14O6" RELATED FORMULA [ChEBI:]
xref: Beilstein:1721910 "Beilstein Registry Number"
is_a: CHEBI:24583

[Term]
id: CHEBI:17459
name: D-iditol
alt_id: CHEBI:4198
alt_id: CHEBI:12993
alt_id: CHEBI:21042
def: "An iditol that has formula C6H14O6." []
synonym: "D-iditol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Idit" EXACT [ChEBI:]
synonym: "(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol" EXACT [IUPAC:]
synonym: "D-Iditol" EXACT [KEGG COMPOUND:]
synonym: "D-iditol" EXACT [UniProt:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-ZXXMMSQZBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721905 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01489 "KEGG COMPOUND"
xref: KEGG COMPOUND:25878-23-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:18202
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" EXACT [IUPAC:]
synonym: "L-Idit" EXACT [ChEBI:]
synonym: "L-iditol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-UNTFVMJOBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721900 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01507 "KEGG COMPOUND"
xref: KEGG COMPOUND:488-45-9 "CAS Registry Number"
xref: ChemIDplus:488-45-9 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17459
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-BXKVDMCEBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:643-01-6 "CAS Registry Number"
xref: Beilstein:1721907 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:643-01-6 "CAS Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
is_a: CHEBI:29864

[Term]
id: CHEBI:16899
name: D-mannitol
alt_id: CHEBI:21050
alt_id: CHEBI:44192
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" EXACT [NIST Chemistry WebBook:]
synonym: "Osmitrol" EXACT BRAND_NAME [DrugBank:]
synonym: "D-mannitol" EXACT [ChEBI:]
synonym: "Mannitol" EXACT [KEGG COMPOUND:]
synonym: "D-Mannitol" EXACT [KEGG COMPOUND:]
synonym: "D-mannitol" EXACT [UniProt:]
synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol" EXACT [ChEMBL:]
synonym: "mannitol" RELATED [ChEMBL:]
synonym: "(2R,3R,4R,5R)-Hexane-1,2,3,4,5,6-hexaol" EXACT [ChEMBL:]
synonym: "(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol" EXACT [ChEMBL:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-KVTDHHQDBH" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00742 "DrugBank"
xref: Beilstein:1721898 "Beilstein Registry Number"
xref: CiteXplore:17979222 "PubMed citation"
xref: ChemIDplus:69-65-8 "CAS Registry Number"
xref: Gmelin:83161 "Gmelin Registry Number"
xref: KEGG DRUG:D00062 "KEGG DRUG"
xref: CiteXplore:17336832 "PubMed citation"
xref: CiteXplore:16901854 "PubMed citation"
xref: NIST Chemistry WebBook:69-65-8 "CAS Registry Number"
xref: KEGG COMPOUND:69-65-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00392 "KEGG COMPOUND"
xref: ChEMBL:16854081 "PubMed citation"
xref: ChEMBL:17420133 "PubMed citation"
xref: ChEMBL:17983214 "PubMed citation"
xref: ChEMBL:12646037 "PubMed citation"
xref: ChEMBL:15863337 "PubMed citation"
xref: ChEMBL:18207412 "PubMed citation"
xref: ChEMBL:15658873 "PubMed citation"
xref: ChEMBL:18220330 "PubMed citation"
xref: ChEMBL:11784135 "PubMed citation"
xref: ChEMBL:17827020 "PubMed citation"
xref: ChEMBL:17973471 "PubMed citation"
relationship: has_role CHEBI:50504
relationship: has_role CHEBI:50505
is_a: CHEBI:29864
relationship: has_role CHEBI:23366

[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" EXACT [ChemIDplus:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPCAJMNYNOGXPB-KVTDHHQDBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:492-93-3 "CAS Registry Number"
xref: Beilstein:80735 "Beilstein Registry Number"
is_a: CHEBI:22558
relationship: has_functional_parent CHEBI:16899

[Term]
id: CHEBI:2431
name: acremoauxin A
def: "An indole that has formula C16H21NO6." []
synonym: "2-(3-Indolyl)propanoylmannitol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBXVDDODTFXOHM-SEWBAHNZBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08468 "KEGG COMPOUND"
xref: KEGG COMPOUND:125537-93-1 "CAS Registry Number"
is_a: CHEBI:24828
relationship: has_functional_parent CHEBI:16899

[Term]
id: CHEBI:30911
name: glucitol
alt_id: CHEBI:33796
alt_id: CHEBI:15093
alt_id: CHEBI:33795
alt_id: CHEBI:26726
alt_id: CHEBI:9201
alt_id: CHEBI:26724
synonym: "rel-(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" EXACT [IUPAC:]
synonym: "gulitol" EXACT [ChEBI:]
synonym: "glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "sorbitol" EXACT [UniProt:]
synonym: "Sorbitol" EXACT [KEGG COMPOUND:]
synonym: "C6H14O6" RELATED FORMULA [ChEBI:]
xref: Beilstein:1721909 "Beilstein Registry Number"
xref: Gmelin:83165 "Gmelin Registry Number"
is_a: CHEBI:24583

[Term]
id: CHEBI:17924
name: D-glucitol
alt_id: CHEBI:21091
alt_id: CHEBI:4246
alt_id: CHEBI:12954
alt_id: CHEBI:13020
alt_id: CHEBI:613323
alt_id: CHEBI:45559
def: "The D-enantiomer of glucitol." []
synonym: "D-Sorbit" EXACT [NIST Chemistry WebBook:]
synonym: "D-(-)-sorbitol" EXACT [ChemIDplus:]
synonym: "(-)-sorbitol" EXACT [ChemIDplus:]
synonym: "(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol" EXACT [IUPAC:]
synonym: "D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Sorbitol" EXACT [KEGG COMPOUND:]
synonym: "D-Glucitol" EXACT [KEGG COMPOUND:]
synonym: "L-Gulitol" EXACT [KEGG COMPOUND:]
synonym: "D-SORBITOL" EXACT [MSDchem:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-JGWLITMVBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4656395 "Beilstein Registry Number"
xref: Gmelin:83162 "Gmelin Registry Number"
xref: KEGG DRUG:D00096 "KEGG DRUG"
xref: CiteXplore:17979222 "PubMed citation"
xref: NIST Chemistry WebBook:50-70-4 "CAS Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: Beilstein:1721899 "Beilstein Registry Number"
xref: CiteXplore:16901854 "PubMed citation"
xref: ChemIDplus:50-70-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00794 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-70-4 "CAS Registry Number"
xref: MSDchem:SOR "MSDchem"
is_a: CHEBI:30911
relationship: is_enantiomer_of CHEBI:28789
relationship: has_role CHEBI:50505
relationship: has_role CHEBI:50503

[Term]
id: CHEBI:16070
name: 1,5-anhydro-D-glucitol
alt_id: CHEBI:40816
alt_id: CHEBI:11176
alt_id: CHEBI:334381
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" EXACT [MSDchem:]
synonym: "1,5-anhydro-D-glucitol" EXACT [UniProt:]
synonym: "1,5-Anhydro-D-glucitol" EXACT [KEGG COMPOUND:]
synonym: "1,5-Anhydroglucitol" EXACT [KEGG COMPOUND:]
synonym: "1,5-Anhydro-D-sorbitol" EXACT [KEGG COMPOUND:]
synonym: "1,5-anhydro-D-sorbitol" EXACT [ChEBI:]
synonym: "1,5-anhydro-D-glucitol" EXACT [ChEBI:]
synonym: "1,5-anhydroglucitol" EXACT [ChEBI:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPCAJMNYNOGXPB-SLPGGIOYBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:154-58-5 "CAS Registry Number"
xref: MSDchem:ASO "MSDchem"
xref: KEGG COMPOUND:154-58-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07326 "KEGG COMPOUND"
is_a: CHEBI:22558
relationship: has_functional_parent CHEBI:17924

[Term]
id: CHEBI:28789
name: L-glucitol
alt_id: CHEBI:21394
alt_id: CHEBI:6223
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" EXACT [IUPAC:]
synonym: "D-gulitol" EXACT [ChEBI:]
synonym: "L-sorbitol" EXACT [ChEBI:]
synonym: "L-glucitol" EXACT [ChEBI:]
synonym: "D-Gulitol" EXACT [KEGG COMPOUND:]
synonym: "L-Glucitol" EXACT [KEGG COMPOUND:]
synonym: "L-Sorbitol" EXACT [KEGG COMPOUND:]
synonym: "C6H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBPFZTCFMRRESA-FSIIMWSLBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721906 "Beilstein Registry Number"
xref: Gmelin:648560 "Gmelin Registry Number"
xref: ChemIDplus:6706-59-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01722 "KEGG COMPOUND"
xref: KEGG COMPOUND:6706-59-8 "CAS Registry Number"
is_a: CHEBI:30911
relationship: is_enantiomer_of CHEBI:17924

[Term]
id: CHEBI:6061
name: isosorbide dinitrate
alt_id: CHEBI:100556
def: "A glucitol that has formula C6H8N2O8." []
synonym: "Isosorbide 2,5-dinitrate" EXACT [ChemIDplus:]
synonym: "Isordil" EXACT BRAND_NAME [DrugBank:]
synonym: "Nitrosorbide" EXACT BRAND_NAME [DrugBank:]
synonym: "1,4:3,6-Dianhydrosorbitol 2,5-dinitrate" EXACT [ChemIDplus:]
synonym: "Sorbide nitrate" EXACT [DrugBank:]
synonym: "Dianhydrosorbitol 2,5-dinitrate" EXACT [ChemIDplus:]
synonym: "Sorbidnitrate" EXACT [DrugBank:]
synonym: "Dinitroisosorbide" EXACT [ChemIDplus:]
synonym: "1,4:3,6-dianhydro-2,5-di-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carvasin" EXACT BRAND_NAME [DrugBank:]
synonym: "Isosorbide dinitrate" EXACT [KEGG COMPOUND:]
synonym: "Sorbidilat" EXACT BRAND_NAME [DrugBank:]
synonym: "dinitrato de isosorbida" EXACT INN [ChemIDplus:]
synonym: "isosorbidi dinitras" EXACT INN [ChemIDplus:]
synonym: "isosorbide dinitrate" RELATED INN [ChemIDplus:]
synonym: "D-Isosorbide dinitrate" EXACT [ChemIDplus:]
synonym: "Dinitrosorbide" EXACT [ChemIDplus:]
synonym: "Cedocard Retard" EXACT BRAND_NAME [DrugBank:]
synonym: "dinitrate d'isosorbide" EXACT INN [ChemIDplus:]
synonym: "Isoket" EXACT BRAND_NAME [DrugBank:]
synonym: "Flindix" EXACT BRAND_NAME [DrugBank:]
synonym: "Isorbid" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOYKHGMNXAOIAT-JGWLITMVBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-33-2 "CAS Registry Number"
xref: DrugBank:DB00883 "DrugBank"
xref: KEGG COMPOUND:C07456 "KEGG COMPOUND"
xref: Beilstein:88225 "Beilstein Registry Number"
xref: KEGG DRUG:D00516 "KEGG DRUG"
is_a: CHEBI:30911
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:50566
is_a: CHEBI:51080

[Term]
id: CHEBI:6062
name: isosorbide mononitrate
alt_id: CHEBI:363453
def: "A glucitol that has formula C6H9NO6." []
synonym: "Ismo" EXACT BRAND_NAME [DrugBank:]
synonym: "Monopront" EXACT BRAND_NAME [DrugBank:]
synonym: "Nitramin" EXACT BRAND_NAME [DrugBank:]
synonym: "1,4:3,6-dianhydro-5-O-nitro-D-glucitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monocord" EXACT BRAND_NAME [DrugBank:]
synonym: "Monodur Durules" EXACT BRAND_NAME [DrugBank:]
synonym: "Promocard" EXACT BRAND_NAME [DrugBank:]
synonym: "Monocedocard" EXACT BRAND_NAME [DrugBank:]
synonym: "Mono Corax" EXACT BRAND_NAME [DrugBank:]
synonym: "Orasorbil" EXACT BRAND_NAME [DrugBank:]
synonym: "Corangin" EXACT BRAND_NAME [DrugBank:]
synonym: "Elantan" EXACT BRAND_NAME [DrugBank:]
synonym: "Medocor" EXACT BRAND_NAME [DrugBank:]
synonym: "Monosorb XL 60" EXACT BRAND_NAME [DrugBank:]
synonym: "Monoket" EXACT BRAND_NAME [DrugBank:]
synonym: "Monicor" EXACT BRAND_NAME [DrugBank:]
synonym: "Sorbimon" EXACT BRAND_NAME [DrugBank:]
synonym: "isosorbide mononitrate" RELATED INN [ChemIDplus:]
synonym: "Pertil" EXACT BRAND_NAME [DrugBank:]
synonym: "isosorbidi mononitras" EXACT INN [ChemIDplus:]
synonym: "Ismexin" EXACT BRAND_NAME [DrugBank:]
synonym: "Monolong" EXACT BRAND_NAME [DrugBank:]
synonym: "Uniket" EXACT BRAND_NAME [DrugBank:]
synonym: "Monomax" EXACT BRAND_NAME [ChEBI:]
synonym: "Sigacora" EXACT BRAND_NAME [DrugBank:]
synonym: "mononitrato de isosorbida" EXACT INN [ChemIDplus:]
synonym: "Ismox" EXACT BRAND_NAME [DrugBank:]
synonym: "Mononit" EXACT BRAND_NAME [DrugBank:]
synonym: "Vasdilat" EXACT BRAND_NAME [DrugBank:]
synonym: "Imdur" EXACT BRAND_NAME [DrugBank:]
synonym: "Imtrate" EXACT BRAND_NAME [DrugBank:]
synonym: "Monosordil" EXACT BRAND_NAME [DrugBank:]
synonym: "Isosorbide mononitrate" EXACT [KEGG COMPOUND:]
synonym: "Duride" EXACT BRAND_NAME [DrugBank:]
synonym: "Olicard" EXACT BRAND_NAME [DrugBank:]
synonym: "Turimonit" EXACT BRAND_NAME [DrugBank:]
synonym: "mononitrate d'isosorbide" EXACT INN [ChemIDplus:]
synonym: "Monosorbitrate" EXACT [DrugBank:]
synonym: "C6H9NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWXYYJSYQOXTPL-SLPGGIOYBW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00630 "KEGG DRUG"
xref: Beilstein:5851319 "Beilstein Registry Number"
xref: ChemIDplus:16051-77-7 "CAS Registry Number"
xref: DrugBank:DB01020 "DrugBank"
relationship: has_role CHEBI:50566
relationship: has_role CHEBI:35620
is_a: CHEBI:30911
is_a: CHEBI:51080

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "HPG-Beta2-N1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWAICOVNOFPYLS-PPCOJEADDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10486-91-6 "CAS Registry Number"
xref: Beilstein:1727006 "Beilstein Registry Number"
xref: CiteXplore:2817893 "PubMed citation"
is_a: CHEBI:53547

[Term]
id: CHEBI:27527
name: melibiitol
alt_id: CHEBI:25181
alt_id: CHEBI:6732
def: "An alditol that has formula C12H24O11." []
synonym: "6-O-(D-gluco-2,3,4,5,6-pentahydroxyhexyl)-alpha-D-galactopyranose" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYZZIILDSAJNLZ-QZNPSGCDBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05399 "KEGG COMPOUND"
is_a: CHEBI:17522

[Term]
id: CHEBI:25899
name: pentitol
synonym: "pentitol" EXACT [ChEBI:]
synonym: "pentitols" EXACT [ChEBI:]
is_a: CHEBI:17522

[Term]
id: CHEBI:17151
name: xylitol
alt_id: CHEBI:15328
alt_id: CHEBI:253147
alt_id: CHEBI:10078
alt_id: CHEBI:46522
alt_id: CHEBI:27339
def: "A pentitol compound having meso-configuration." []
synonym: "xylite" EXACT [NIST Chemistry WebBook:]
synonym: "Xylit" EXACT [ChEBI:]
synonym: "meso-xylitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S)-Pentane-1,2,3,4,5-pentaol" EXACT [ChEMBL:]
synonym: "Xylitol" EXACT [KEGG COMPOUND:]
synonym: "D-XYLITOL" EXACT [MSDchem:]
synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-SCDXWVJYBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-99-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:87-99-0 "CAS Registry Number"
xref: CiteXplore:17979222 "PubMed citation"
xref: Gmelin:82893 "Gmelin Registry Number"
xref: ChemIDplus:1720523 "Beilstein Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: CiteXplore:16901854 "PubMed citation"
xref: ChEMBL:12061879 "PubMed citation"
xref: KEGG COMPOUND:87-99-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00379 "KEGG COMPOUND"
xref: MSDchem:XYL "MSDchem"
is_a: CHEBI:25899

[Term]
id: CHEBI:22605
name: arabinitol
synonym: "arabitol" EXACT [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-arabinitol" EXACT [UniProt:]
synonym: "D-Arabinol" EXACT [KEGG COMPOUND:]
synonym: "D-Arabitol" EXACT [KEGG COMPOUND:]
synonym: "D-Arabinitol" EXACT [KEGG COMPOUND:]
synonym: "D-Lyxitol" EXACT [KEGG COMPOUND:]
synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)C([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-QWWZWVQMBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01904 "KEGG COMPOUND"
xref: KEGG COMPOUND:488-82-4 "CAS Registry Number"
is_a: CHEBI:22605

[Term]
id: CHEBI:17077
name: 2-carboxy-D-arabinitol
alt_id: CHEBI:11536
alt_id: CHEBI:19495
alt_id: CHEBI:1034
synonym: "2-C-(hydroxymethyl)-D-ribonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-carboxy-D-arabinitol" EXACT [UniProt:]
synonym: "2-carboxy-D-arabitol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XONDRGRALZTVKD-MPWMNKRKDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1726018 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03215 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18333


[Term]
id: CHEBI:18403
name: L-arabinitol
alt_id: CHEBI:21234
alt_id: CHEBI:6184
alt_id: CHEBI:13073
def: "An arabinitol that has formula C5H12O5." []
synonym: "L-arabinitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-arabinitol" EXACT [ChEBI:]
synonym: "L-arabinol" EXACT [ChEBI:]
synonym: "L-arabitol" EXACT [ChEBI:]
synonym: "L-lyxitol" EXACT [ChEBI:]
synonym: "L-Arabinitol" EXACT [KEGG COMPOUND:]
synonym: "L-Arabitol" EXACT [KEGG COMPOUND:]
synonym: "L-Arabinol" EXACT [KEGG COMPOUND:]
synonym: "L-Lyxitol" EXACT [KEGG COMPOUND:]
synonym: "L-arabinitol" EXACT [UniProt:]
synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)C(O)[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-IMJSIDKUBK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17979222 "PubMed citation"
xref: KEGG COMPOUND:7643-75-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00532 "KEGG COMPOUND"
is_a: CHEBI:22605

[Term]
id: CHEBI:48505
name: ribitol
is_a: CHEBI:25899

[Term]
id: CHEBI:15963
name: D-ribitol
alt_id: CHEBI:21074
alt_id: CHEBI:15043
alt_id: CHEBI:27854
alt_id: CHEBI:8841
alt_id: CHEBI:26552
alt_id: CHEBI:4230
def: "A ribitol compound having meso-configuration." []
synonym: "meso-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ribitol" RELATED [UniProt:]
synonym: "Adonitol" EXACT [KEGG COMPOUND:]
synonym: "Ribitol" EXACT [KEGG COMPOUND:]
synonym: "D-Adonitol" EXACT [KEGG COMPOUND:]
synonym: "D-Ribitol" EXACT [KEGG COMPOUND:]
synonym: "C5H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEBKCHPVOIAQTA-ZXFHETKHBG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17979222 "PubMed citation"
xref: Gmelin:82894 "Gmelin Registry Number"
xref: ChemIDplus:1720524 "Beilstein Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: CiteXplore:16901854 "PubMed citation"
xref: ChemIDplus:488-81-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:488-81-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00474 "KEGG COMPOUND"
xref: KEGG COMPOUND:488-81-3 "CAS Registry Number"
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
def: "An aminouracil that has formula C9H16N4O6." []
synonym: "6-(1-D-Ribitylamino)-5-amino-2,4-dihydroxypyrimidine" EXACT [KEGG COMPOUND:]
synonym: "6-(1-D-Ribitylamino)-5-aminouracil" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-6-ribitylaminouracil" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-6-(1-D-ribitylamino)uracil" EXACT [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: "C9H16N4O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CNc1[nH]c(=O)[nH]c(=O)c1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKQZIXVJVUPORE-XJPSJUKNDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04732 "KEGG COMPOUND"
is_a: CHEBI:38340
relationship: has_functional_parent CHEBI:15963
is_a: CHEBI:22532

[Term]
id: CHEBI:43332
name: 1-deoxy-1-\{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino\}-D-ribitol
relationship: has_functional_parent CHEBI:15963
is_a: CHEBI:22532
relationship: has_functional_parent CHEBI:44976
relationship: is_tautomer_of CHEBI:40193

[Term]
id: CHEBI:40193
name: 1-deoxy-1-\{[2,6-dioxo-5-(5-phosphonopentyl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino\}-D-ribitol
relationship: has_functional_parent CHEBI:44976
is_a: CHEBI:22532
relationship: has_functional_parent CHEBI:15963
relationship: is_tautomer_of CHEBI:43332

[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
synonym: "DMDRL" EXACT [ChemIDplus:]
synonym: "6,7-Dimethyl-8-ribityllumazine" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXDXRJZUAJBNFL-FODSXABXDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5118-16-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04332 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16489
relationship: has_functional_parent CHEBI:15963


[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
relationship: has_functional_parent CHEBI:15963
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
relationship: has_functional_parent CHEBI:15963
is_a: CHEBI:48503

[Term]
id: CHEBI:35241
name: nucleotide-carbohydrate
synonym: "nucleotide-carbohydrate" EXACT [ChEBI:]
synonym: "nucleotide-carbohydrates" EXACT [ChEBI:]
is_a: CHEBI:23008
is_a: CHEBI:47784

[Term]
id: CHEBI:35240
name: nucleotide-alditol
synonym: "nucleotide-alditols" EXACT [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 that has formula C12H21N3O13P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHPOUCCVONEPRK-JSZXJOFTDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00513 "KEGG COMPOUND"
is_a: CHEBI:35240


[Term]
id: CHEBI:16022
name: CDP-ribitol
alt_id: CHEBI:13272
alt_id: CHEBI:3273
alt_id: CHEBI:20872
def: "A nucleotide-alditol that has formula C14H25N3O15P2." []
synonym: "Cytidine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribitol" EXACT [ChemIDplus:]
synonym: "cytidine 5'-{3-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine diphosphate ribitol" EXACT [ChemIDplus:]
synonym: "Cdp ribitol" EXACT [ChemIDplus:]
synonym: "CDPribitol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,27H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPJKHFICSGCNIR-MISWYHKTDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3506-17-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00789 "KEGG COMPOUND"
is_a: CHEBI:35240

[Term]
id: CHEBI:25609
name: nucleotide-sugar
synonym: "nucleotide-sugar" EXACT [ChEBI:]
synonym: "nucleotide-sugars" EXACT [ChEBI:]
is_a: CHEBI:35381
is_a: CHEBI:35241

[Term]
id: CHEBI:35239
name: ADP-sugar
alt_id: CHEBI:20845
alt_id: CHEBI:13228
alt_id: CHEBI:20851
synonym: "ADP-sugar" EXACT [UniProt:]
synonym: "ADP-sugars" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:16761
is_a: CHEBI:25609

[Term]
id: CHEBI:17193
name: ADP-aldose
alt_id: CHEBI:13229
alt_id: CHEBI:2348
synonym: "ADP-aldoses" EXACT [ChEBI:]
synonym: "ADPaldose" EXACT [UniProt:]
synonym: "ADP-aldose" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01547 "KEGG COMPOUND"
is_a: CHEBI:35239

[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: "ADP-D-glycero-D-manno-heptose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30,32H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-OCMKDDBBDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06397 "KEGG COMPOUND"
is_a: CHEBI:20847

[Term]
id: CHEBI:15915
name: ADP-L-glycero-D-manno-heptose
alt_id: CHEBI:20844
alt_id: CHEBI:2347
alt_id: CHEBI:13226
def: "A ADP-glycero-D-manno-heptose that has formula C17H27N5O16P2." []
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: "ADP-L-glycero-D-manno-heptose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30,32H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMSFWBYFWSKGGR-SYJXKSPZDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06398 "KEGG COMPOUND"
is_a: CHEBI:20847

[Term]
id: CHEBI:28845
name: ADP-alpha-D-mannose
alt_id: CHEBI:20848
alt_id: CHEBI:2350
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" EXACT [KEGG COMPOUND:]
synonym: "ADPmannose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFPZSXYXPSUOPY-ILOXFCEYDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1207860 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06192 "KEGG COMPOUND"
is_a: CHEBI:17193

[Term]
id: CHEBI:40004
name: ADP-(3-O-acetyl-D-lyxose)
is_a: CHEBI:17193

[Term]
id: CHEBI:16864
name: ADP-D-ribose
alt_id: CHEBI:13224
alt_id: CHEBI:20843
alt_id: CHEBI:2344
def: "A ADP-aldose that has formula C15H23N5O14P2." []
synonym: "adenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADP-D-ribose" EXACT [UniProt:]
synonym: "ADP-D-ribose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDMADEZQMYCSNO-YLUHPNGPDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01882 "KEGG COMPOUND"
is_a: CHEBI:17193


[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: "Adenosine diphosphate ribose" EXACT [ChemIDplus:]
synonym: "2'-phosphoadenosine 5'-[3-(D-ribofuranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADPribose 2'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "ADP-ribose 2'-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,28,30H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCOLIMYIUOUURJ-OARIMMLXDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03246 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16864
relationship: is_conjugate_acid_of CHEBI:58673
is_a: CHEBI:17193

[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" EXACT [ChEBI:]
synonym: "ADP-ribose 1'',2''-cyclic phosphate" EXACT [ChEBI:]
synonym: "Appr>p" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26,28H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPSPRYXPOGPCPM-QAMWKXEYDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:7562061 "Beilstein Registry Number"
is_a: CHEBI:35159
relationship: has_functional_parent CHEBI:16864

[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" EXACT [ChEBI:]
synonym: "Appr1p" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,28,30H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUNFRFHBHMFVPH-MFRATEIODE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35159
relationship: has_functional_parent CHEBI:16864
relationship: is_conjugate_acid_of CHEBI:58753

[Term]
id: CHEBI:20853
name: AMP-sugar
synonym: "AMP-sugar" EXACT [ChEBI:]
synonym: "AMP-sugars" EXACT [ChEBI:]
is_a: CHEBI:25609
relationship: has_functional_parent CHEBI:16027

[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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "5-phosphoribosyl-AMP" EXACT [ChEBI:]
synonym: "N1-(5-Phospho-D-ribosyl)-AMP" EXACT [KEGG COMPOUND:]
synonym: "1-(5-Phosphoribosyl)-AMP" EXACT [KEGG COMPOUND:]
synonym: "1-(5-phosphoribosyl)-AMP" EXACT [UniProt:]
synonym: "Phosphoribosyl-AMP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,28-29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTQMRTSPTLIIHM-KPTJLRJGDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:7064825 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02741 "KEGG COMPOUND"
is_a: CHEBI:20853

[Term]
id: CHEBI:20855
name: ATP-sugar
synonym: "ATP-sugars" EXACT [ChEBI:]
synonym: "ATP-sugar" EXACT [ChEBI:]
is_a: CHEBI:25609
relationship: has_functional_parent CHEBI:15422

[Term]
id: CHEBI:20629
name: 5-phosphoribosyl-ATP
synonym: "5-phosphoribosyl-ATPs" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "N1-(5-Phospho-D-ribosyl)-ATP" EXACT [KEGG COMPOUND:]
synonym: "1-(5-Phosphoribosyl)-ATP" EXACT [KEGG COMPOUND:]
synonym: "1-(5-phospho-D-ribosyl)-ATP" EXACT [ChEBI:]
synonym: "N1-(5-phospho-D-ribosyl)-ATP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25-26,28-29,31,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKNHJBVBFHDXGR-LNYLJFDGDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02739 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58424
is_a: CHEBI:20629

[Term]
id: CHEBI:20873
name: CDP-sugar
synonym: "CDP-sugar" EXACT [ChEBI:]
synonym: "CDP-sugars" EXACT [ChEBI:]
is_a: CHEBI:25609
relationship: has_functional_parent CHEBI:17239

[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 that has formula C15H25N3O14P2." []
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" EXACT [KEGG COMPOUND:]
synonym: "CDP-3,6-dideoxy-D-mannose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-XBBINYAADE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03599 "KEGG COMPOUND"
is_a: CHEBI:20873

[Term]
id: CHEBI:16049
name: CDP-abequose
alt_id: CHEBI:20865
alt_id: CHEBI:3266
alt_id: CHEBI:13266
def: "A CDP-sugar that has formula C15H25N3O14P2." []
synonym: "cytidine 5'-[3-(3,6-dideoxy-D-xylo-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "CDPabequose" EXACT [KEGG COMPOUND:]
synonym: "CDPabequose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-WGALBCIFDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01788 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGPHZDRCVSLMCF-LSPSECBTDA" EXACT 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:20860
alt_id: CHEBI:13259
alt_id: CHEBI:3261
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 [UniProt:]
synonym: "CDP-3,6-dideoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "CDPparatose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHEDABDMLBOYRG-HZAGJOJVDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03598 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35242


[Term]
id: CHEBI:17817
name: CDP-4-dehydro-3,6-dideoxy-D-glucose
alt_id: CHEBI:3263
alt_id: CHEBI:20862
alt_id: CHEBI:13261
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: "CDP-4-dehydro-3,6-dideoxy-D-glucose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DATWFRMXXZBEPM-OOYSRIDDDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04297 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35242


[Term]
id: CHEBI:17494
name: CDP-4-dehydro-6-deoxy-D-glucose
alt_id: CHEBI:20863
alt_id: CHEBI:3264
alt_id: CHEBI:13262
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: "CDP-4-dehydro-6-deoxy-D-glucose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,27H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUBYMNIINUUJLL-QZWRQNDVDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01219 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35242


[Term]
id: CHEBI:20878
name: CMP-sugar
synonym: "CMP-sugar" EXACT [ChEBI:]
synonym: "CMP-sugars" EXACT [ChEBI:]
is_a: CHEBI:25609
relationship: has_functional_parent CHEBI:17361

[Term]
id: CHEBI:18014
name: CMP-3-deoxy-D-manno-octulosonate
alt_id: CHEBI:20874
alt_id: CHEBI:3277
alt_id: CHEBI:13275
is_a: CHEBI:20878

[Term]
id: CHEBI:16788
name: CMP-N-acyl-beta-neuraminic acid
alt_id: CHEBI:20876
alt_id: CHEBI:13277
alt_id: CHEBI:3279
synonym: "CMP-N-acylneuraminate" EXACT [UniProt:]
synonym: "CMP-N-acylneuraminate" EXACT [KEGG COMPOUND:]
synonym: "C19H28N4O16PR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01064 "KEGG COMPOUND"
is_a: CHEBI:20878

[Term]
id: CHEBI:18098
name: CMP-N-glycoloyl-beta-neuraminic acid
alt_id: CHEBI:13280
alt_id: CHEBI:3280
alt_id: CHEBI:13278
alt_id: CHEBI:20877
def: "A CMP-N-acyl-beta-neuraminic acid that has formula C20H31N4O17P." []
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" EXACT [KEGG COMPOUND:]
synonym: "CMP-NeuNGc" EXACT [KEGG COMPOUND:]
synonym: "CMP-N-glycoloylneuraminate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23,33,36H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOEWKBQADMRCLO-LEABGISUDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03691 "KEGG COMPOUND"
xref: Beilstein:7789465 "Beilstein Registry Number"
is_a: CHEBI:16788


[Term]
id: CHEBI:21169
name: GDP-sugar
synonym: "GDP-sugar" EXACT [ChEBI:]
synonym: "GDP-sugars" EXACT [ChEBI:]
is_a: CHEBI:25609
relationship: has_functional_parent CHEBI:17552

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30,32H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNBSDUDYNPJVCN-WVFBPVKPDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00976 "KEGG COMPOUND"
is_a: CHEBI:21169
relationship: is_conjugate_acid_of CHEBI:17466

[Term]
id: CHEBI:21167
name: GDP-hexose
synonym: "GDP-hexoses" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "GDP-6-deoxy-alpha-D-talose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-KRIGLMJYDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02977 "KEGG COMPOUND"
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: "GDP-D-glucose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,29,31H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-XKSRSFIYDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00394 "KEGG COMPOUND"
is_a: CHEBI:29062


[Term]
id: CHEBI:17009
name: GDP-L-fucose
alt_id: CHEBI:21162
alt_id: CHEBI:5221
alt_id: CHEBI:13335
def: "A GDP-hexose that has formula C16H25N5O15P2." []
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 [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-XJEXODTADN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00325 "KEGG COMPOUND"

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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNHLMHWWFOPQLK-DUEZTHRSDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05389 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17009
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-DMULTDTKDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:17009
relationship: is_conjugate_acid_of CHEBI:57273

[Term]
id: CHEBI:21168
name: GDP-mannose
synonym: "GDP-mannoses" EXACT [ChEBI:]
is_a: CHEBI:21167

[Term]
id: CHEBI:15820
name: GDP-alpha-D-mannose
alt_id: CHEBI:21159
alt_id: CHEBI:13340
alt_id: CHEBI:13333
alt_id: CHEBI:5225
alt_id: CHEBI:13328
def: "A GDP-mannose that has formula C16H25N5O16P2." []
synonym: "guanosine 5'-[3-(alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Guanosine diphosphomannose" EXACT [ChemIDplus:]
synonym: "Guanosine diphosphate mannose" EXACT [ChemIDplus:]
synonym: "Guanosine pyrophosphate mannose" EXACT [ChemIDplus:]
synonym: "Guanosine 5'-(trihydrogen diphosphate), mono-alpha-D-mannopyranosyl ester" EXACT [ChemIDplus:]
synonym: "GDP-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDPmannose" 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)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,29,31H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-DTRLCHCRDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3123-67-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00096 "KEGG COMPOUND"

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
synonym: "guanosine 5'-[3-(6-deoxy-alpha-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-6-deoxy-D-mannose" EXACT [UniProt:]
synonym: "GDP-6-deoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-D-rhamnose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-DPIAHOHUDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03117 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15820


[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
synonym: "Gdp-4-keto-6-deoxymannose" EXACT [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" EXACT [ChemIDplus:]
synonym: "Guanosine 5'-(trihydrogen diphosphate), P'-(6-deoxy-alpha-D-lyxo-hexopyranos-4-ulos-1-yl) ester" EXACT [ChemIDplus:]
synonym: "GDP-4-oxo-6-deoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-6-deoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-6-deoxy-D-talose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-D-rhamnose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-keto-6-deoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-6-deoxy-alpha-D-mannose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNHLMHWWFOPQLK-VXXPJDHEDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01222 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15820


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,29,31H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-WQVABJDQDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:21168

[Term]
id: CHEBI:27719
name: GDP-4-dehydro-6-deoxy-L-mannose
alt_id: CHEBI:5215
alt_id: CHEBI:21154
synonym: "guanosine 5'-[3-(6-deoxy-L-lyxo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-4-oxo-L-rhamnose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-4-oxo-6-deoxy-L-mannose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNHLMHWWFOPQLK-ULHXFGGRDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05344 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:21164

[Term]
id: CHEBI:27886
name: GDP-6-deoxy-L-mannose
alt_id: CHEBI:5219
alt_id: CHEBI:21158
synonym: "GDP-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "GDP-L-rhamnose" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,28,30H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQEBEXMHBLQMDB-PNIARAKXDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05386 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:21164

[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 that has formula C16H25N5O16P2." []
synonym: "guanosine 5'-[3-(L-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-L-galactose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,29,31H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-HCPOPNCODQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02280 "KEGG COMPOUND"
is_a: CHEBI:35245


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,29,31H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVMSCBBUIHUTGJ-IUYDPYJSDR" EXACT 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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,27,29H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRUFZTGABLSDFG-IYVWQMSBDQ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:35246

[Term]
id: CHEBI:17466
name: GDP-D-mannuronate
alt_id: CHEBI:5220
alt_id: CHEBI:21160
alt_id: CHEBI:13334
def: "A GDP-sugar that has formula C16H20N5O17P2." []
synonym: "guanosine 5'-[3-(D-mannopyranosyluronate) diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "GDP-D-mannuronate" EXACT [KEGG COMPOUND:]
synonym: "GDP-D-mannuronate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H20N5O17P2/h20H,17H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNBSDUDYNPJVCN-HPVUKWEMDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00976 "KEGG COMPOUND"
is_a: CHEBI:21169
relationship: is_conjugate_base_of CHEBI:21161

[Term]
id: CHEBI:22080
name: TDP-sugar
synonym: "TDP-sugars" EXACT [ChEBI:]
is_a: CHEBI:25609

[Term]
id: CHEBI:23557
name: dTDP-sugar
synonym: "dTDP-sugar" EXACT [ChEBI:]
synonym: "dTDP-sugars" EXACT [ChEBI:]
is_a: CHEBI:22080
relationship: has_functional_parent CHEBI:18075

[Term]
id: CHEBI:27948
name: dTDP-D-desosamine
alt_id: CHEBI:23549
alt_id: CHEBI:29727
def: "A dTDP-sugar that has formula C18H31N3O13P2." []
synonym: "thymidine 5'-[3-(3,4,6-trideoxy-3-dimethylamino-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-D-desosamine" EXACT [KEGG COMPOUND:]
synonym: "dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFPCARSBUVGIOB-HBUKRZLQDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11911 "KEGG COMPOUND"
is_a: CHEBI:23557

[Term]
id: CHEBI:17510
name: dTDP-D-fucose
alt_id: CHEBI:14085
alt_id: CHEBI:23550
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-MSOSZUANDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07277 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02097 "KEGG COMPOUND"
is_a: CHEBI:23557

[Term]
id: CHEBI:14086
name: dTDP-D-galactose
def: "The D-enantiomer of dTDP-galactose." []
synonym: "dTDP-D-galactose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-SPNAYNTEDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02097 "KEGG COMPOUND"
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:10509
alt_id: CHEBI:23541
alt_id: CHEBI:14080
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-MKGQWIJWDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04269 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:14086


[Term]
id: CHEBI:15972
name: dTDP-4-amino-4,6-dideoxy-D-galactose
alt_id: CHEBI:14078
alt_id: CHEBI:23539
alt_id: CHEBI:10507
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIVJXHWSIFBBCY-MHDSDLHKDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04346 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15848


[Term]
id: CHEBI:15700
name: dTDP-glucose
alt_id: CHEBI:14091
alt_id: CHEBI:14089
alt_id: CHEBI:23556
alt_id: CHEBI:10528
def: "A dTDP-sugar that has formula C16H26N2O16P2." []
synonym: "thymidine 5'-(3-glucopyranosyl dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDPglucose" EXACT [KEGG COMPOUND:]
synonym: "C16H26N2O16P2" RELATED FORMULA [ChEBI:]
synonym: "C16H26N2O16P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3OC(CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-VTPGFXCJDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00842 "KEGG COMPOUND"

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-HVXUJFHTDS" EXACT 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
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHKRUUVTZNTHKJ-XJTMXNKMDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06620 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248

[Term]
id: CHEBI:28375
name: dTDP-3-amino-3,4,6-trideoxy-D-glucose
alt_id: CHEBI:23535
alt_id: CHEBI:29718
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXOBHOLDACULIR-ZBYWQBRWDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11910 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248

[Term]
id: CHEBI:30906
name: dTDP-3-dehydro-4,6-dideoxy-D-glucose
alt_id: CHEBI:29721
alt_id: CHEBI:23536
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" EXACT [KEGG COMPOUND:]
synonym: "dTDP-3-oxo-4,6-dideoxy-D-glucose" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZMOCWAVIGQAOB-RAUHLLOYDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11909 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248

[Term]
id: CHEBI:27678
name: dTDP-3-dehydro-6-deoxy-alpha-D-glucose
alt_id: CHEBI:23537
alt_id: CHEBI:10504
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTUIYEAZCHHLMA-TZKZQTGJDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06617 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248

[Term]
id: CHEBI:28294
name: dTDP-4-acetamido-4,6-dideoxy-D-glucose
alt_id: CHEBI:10505
alt_id: CHEBI:23538
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20,28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHXQWYBLXUELDA-NIULPROXDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06018 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248

[Term]
id: CHEBI:15952
name: dTDP-4-amino-4,6-dideoxy-D-glucose
alt_id: CHEBI:14079
alt_id: CHEBI:10508
alt_id: CHEBI:23540
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIVJXHWSIFBBCY-HSXIYPPKDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04268 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248


[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
synonym: "thymidine 5'-[3-(6-deoxy-alpha-D-xylo-hexopyranosyl-4-ulose) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-4-dehydro-6-deoxy-alpha-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "dTDP-4-oxo-6-deoxy-alpha-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-UJTYDUPADK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00687 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248


[Term]
id: CHEBI:30940
name: dTDP-4-dehydro-2,6-dideoxy-D-glucose
alt_id: CHEBI:29723
alt_id: CHEBI:23544
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AONILRCSLAIOQE-UWQNSALVDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11922 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35248

[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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-JBGKGMCMDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15700

[Term]
id: CHEBI:28176
name: dTDP-4-dehydro-2,6-dideoxy-beta-L-glucose
alt_id: CHEBI:10514
alt_id: CHEBI:23545
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AONILRCSLAIOQE-PHZMFBMYDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06622 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35249

[Term]
id: CHEBI:27498
name: dTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose
alt_id: CHEBI:23546
alt_id: CHEBI:10515
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOZTVKXGCLUNKC-VLDFLMOWDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8741239 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06623 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35249

[Term]
id: CHEBI:16081
name: dTDP-L-dihydrostreptose
alt_id: CHEBI:10524
alt_id: CHEBI:14088
alt_id: CHEBI:23553
def: "A dTDP-sugar that has formula C16H26N2O15P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOULRGSWJAXPFN-LEZSHLCZDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03442 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WILFWCJMOXHLEQ-GXROMBLQDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11916 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-LSUFPLFMDO" EXACT 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
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 [UniProt:]
synonym: "dTDP-4-dehydro-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "dTDP-4-oxo-6-deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "dTDP-4-oxo-L-rhamnose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSXWNITXWWECNY-MHHHFKCXDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00688 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35252


[Term]
id: CHEBI:15774
name: dTDP-6-deoxy-L-mannose
alt_id: CHEBI:10518
alt_id: CHEBI:14083
alt_id: CHEBI:23547
synonym: "thymidine 5'-[3-(6-deoxy-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" EXACT [KEGG COMPOUND:]
synonym: "dTDP-L-rhamnose" RELATED [KEGG COMPOUND:]
synonym: "dTDP-6-deoxy-L-mannose" EXACT [UniProt:]
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=1/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/f/h17,25,27H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-KKXBLXLDDU" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:2147-59-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03319 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35252


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSYKRGRSMLTJNL-KRCNSDJDDK" EXACT 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
synonym: "thymidine 5'-[3-(6-deoxy-L-talopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTDP-6-deoxy-L-talose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-NEWNHXBKDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03187 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35254


[Term]
id: CHEBI:35452
name: dTDP-L-rhamnose
def: "A dTDP-sugar that has formula C16H26N2O15P2." []
synonym: "Dtdp-L-rhamnose" EXACT [ChemIDplus:]
synonym: "Thymidine diphosphate rhamnose" EXACT [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=1/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/f/h17,25,27H" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZOSQFDVXNQFKBY-KKXBLXLDDU" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:2147-59-3 "CAS Registry Number"
is_a: CHEBI:23557

[Term]
id: CHEBI:17297
name: UDP-sugar
alt_id: CHEBI:13500
alt_id: CHEBI:22135
alt_id: CHEBI:9840
def: "A nucleotide-sugar having UDP as the nucleotide component attached to an unspecified sugar via an anomeric diphosphate linkage." []
synonym: "UDP-sugars" EXACT [ChEBI:]
synonym: "UDP-sugar" EXACT [UniProt:]
synonym: "UDP-sugar" EXACT [KEGG COMPOUND:]
synonym: "C9H13N2O12P2R" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C05227 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17659
is_a: CHEBI:25609

[Term]
id: CHEBI:35451
name: UDP-D-mannose
def: "A UDP-sugar that has formula C15H24N2O17P2." []
synonym: "Udp mannose" EXACT [ChemIDplus:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-mannopyranosyl ester" EXACT [ChemIDplus:]
synonym: "Uridine diphosphate mannose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-WADCLPMWDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16375-64-7 "CAS Registry Number"
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)" EXACT [ChEBI:]
synonym: "UDP-4''-ketopentose" EXACT [KEGG COMPOUND:]
synonym: "UDP-L-Ara4O" EXACT [KEGG COMPOUND:]
synonym: "Uridine 5'-diphospho-beta-(L-threo-pentapyranosyl-4''-ulose)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=URJZIQLTPCJVMW-FTLZOGTNDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16155 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,24,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDYANYHVCAPMJV-MHBSIDDDDF" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20-22,30,33,35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZLIMKLKXDFTJR-QDDMOYFLDJ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:48404
relationship: is_conjugate_acid_of CHEBI:58746
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 that has formula C14H22N2O16P2." []
synonym: "uridine 5'-{3-[3-C-(hydroxymethyl)-D-erythrofuranosyl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-D-apiose" EXACT [KEGG COMPOUND:]
synonym: "UDPapiose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYVORCSTSYHSPN-NHKZRKBTDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01623 "KEGG COMPOUND"
is_a: CHEBI:17297

[Term]
id: CHEBI:18307
name: UDP-D-galactose
alt_id: CHEBI:13495
alt_id: CHEBI:9811
alt_id: CHEBI:13487
alt_id: CHEBI:22100
def: "A UDP-sugar that has formula C15H24N2O17P2." []
synonym: "Udp galactose" EXACT [ChemIDplus:]
synonym: "Uridine diphosphogalactose" EXACT [ChemIDplus:]
synonym: "uridine 5'-[3-(D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine diphosphate galactose" EXACT [ChemIDplus:]
synonym: "Uridine pyrophosphogalactose" EXACT [ChemIDplus:]
synonym: "Uridinediphosphogalactose" EXACT [ChemIDplus:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-galactopyranosyl ester" EXACT [ChemIDplus:]
synonym: "Udpgal" EXACT [ChemIDplus:]
synonym: "UDPgalactose" EXACT [KEGG COMPOUND:]
synonym: "UDP-D-galactopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-YMAIICJJDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2956-16-3 "CAS Registry Number"
xref: Beilstein:773447 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00052 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "UDP-D-galacto-(1->4)-furanose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQLQOXLUCGXKHS-JVBNKOJHDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03733 "KEGG COMPOUND"
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:22103
alt_id: CHEBI:27234
alt_id: CHEBI:13505
alt_id: CHEBI:13498
alt_id: CHEBI:9895
def: "A UDP-sugar that has formula C15H24N2O17P2." []
synonym: "uridinediphosphoglucose" EXACT [JCBN:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-glucopyranosyl ester" EXACT [ChemIDplus:]
synonym: "UDP-Glc" EXACT [JCBN:]
synonym: "uridine 5'-[3-D-glucopyranosyl dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-(trihydrogen diphosphate), mono-alpha-d-glucopyranosyl ester" EXACT [ChemIDplus:]
synonym: "Uridine diphosphate glucose" EXACT [KEGG COMPOUND:]
synonym: "UDPglucose" EXACT [KEGG COMPOUND:]
synonym: "UDP-glucose" EXACT [KEGG COMPOUND:]
synonym: "UDP-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "UDP-D-glucose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-VPTGCHRBDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:133-89-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00029 "KEGG COMPOUND"

is_a: CHEBI:17297

[Term]
id: CHEBI:27988
name: UDP-2-deoxyglucose
alt_id: CHEBI:9806
alt_id: CHEBI:22094
synonym: "uridine 5'-[3-(2-deoxy-D-arabino-hexopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-2-deoxy-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEJLHDUXDMCALH-SKISJZPZDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01009 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18066

[Term]
id: CHEBI:16553
name: UDP-4-dehydro-6-deoxy-D-glucose
alt_id: CHEBI:22097
alt_id: CHEBI:13451
alt_id: CHEBI:9809
synonym: "uridine 5'-[3-(6-deoxy-D-xylo-hexopyranosyl-4-ulose  ) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-4-dehydro-6-deoxy-D-glucose" EXACT [UniProt:]
synonym: "UDP-4-oxo-6-deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "UDP-4-keto-6-deoxy-D-glucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDWGQQADOIMFOI-WKWUNUGEDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04089 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18066


[Term]
id: CHEBI:52249
name: UDP-alpha-D-glucose
alt_id: CHEBI:477489
def: "A UDP-D-glucose that has formula C15H24N2O17P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSCJRCZFDFQWRP-NNEFSTKSDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00029 "KEGG COMPOUND"
is_a: CHEBI:18066


[Term]
id: CHEBI:16082
name: UDP-alpha-D-xylose
alt_id: CHEBI:13490
alt_id: CHEBI:22105
alt_id: CHEBI:9813
def: "A UDP-sugar that has formula C14H22N2O16P2." []
synonym: "Udp xylose" EXACT [ChemIDplus:]
synonym: "uridine 5'-[3-(alpha-D-xylopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-alpha-D-xylopyranosyl ester" EXACT [ChemIDplus:]
synonym: "Uridine diphosphate xylose" EXACT [ChemIDplus:]
synonym: "UDP-D-xylose" EXACT [KEGG COMPOUND:]
synonym: "UDPxylose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-ZFROKUESDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3616-06-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00190 "KEGG COMPOUND"
is_a: CHEBI:17297

[Term]
id: CHEBI:17983
name: UDP-L-arabinose
alt_id: CHEBI:22106
alt_id: CHEBI:13491
alt_id: CHEBI:9814
def: "A UDP-sugar that has formula C14H22N2O16P2." []
synonym: "uridine 5'-[3-(L-arabinopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-L-arabinose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQQDLYVHOTZLOR-GCWWSUFIDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00935 "KEGG COMPOUND"
is_a: CHEBI:17297

[Term]
id: CHEBI:17454
name: UDP-L-rhamnose
alt_id: CHEBI:9816
alt_id: CHEBI:13493
alt_id: CHEBI:22108
def: "A UDP-sugar 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: "UDP-L-rhamnose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRDCJEIZVLVWNC-DPKLVTHQDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02199 "KEGG COMPOUND"
is_a: CHEBI:17297

[Term]
id: CHEBI:35262
name: UDP-amino sugar
synonym: "UDP-amino sugars" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-VJKCHGLPDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:11567642 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04613 "KEGG COMPOUND"
is_a: CHEBI:35262
relationship: has_functional_parent CHEBI:22102


[Term]
id: CHEBI:16264
name: UDP-N-acetyl-alpha-D-glucosamine
alt_id: CHEBI:13473
alt_id: CHEBI:477502
alt_id: CHEBI:13456
alt_id: CHEBI:9823
alt_id: CHEBI:13475
alt_id: CHEBI:22115
alt_id: CHEBI:13476
def: "A UDP-amino sugar that has formula C17H27N3O17P2." []
synonym: "UDP-GlcNAc" EXACT [KEGG GLYCAN:]
synonym: "uridine 5'-[3-(acetamido-2-deoxy-alpha-D-glucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetylglucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-D-glucosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-BCTAQZMWDK" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G10610 "KEGG GLYCAN"
xref: KEGG COMPOUND:C00043 "KEGG COMPOUND"
is_a: CHEBI:35262
relationship: has_functional_parent CHEBI:22102


[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 that has formula C17H27N3O17P2." []
synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-mannopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-N-acetyl-D-mannosamine" EXACT [UniProt:]
synonym: "UDP-N-acetyl-D-mannosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-D-mannosamine" EXACT [UniProt:]
synonym: "C17H27N3O17P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1[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](NC(C)=O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C18H29N3O16P2/c1-7-9(5-22)35-17(12(13(7)25)19-8(2)23)36-39(31,32)37-38(29,30)33-6-10-14(26)15(27)16(34-10)21-4-3-11(24)20-18(21)28/h3-4,7,9-10,12-17,22,25-27H,5-6H2,1-2H3,(H,19,23)(H,29,30)(H,31,32)(H,20,24,28)/t7-,9-,10-,12+,13+,14-,15-,16-,17?/m1/s1/f/h19-20,29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUEAMALDLPJPCF-WALDTNSFDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01170 "KEGG COMPOUND"
is_a: CHEBI:35262


[Term]
id: CHEBI:22119
name: UDP-N-acetylmannosaminouronic acid
synonym: "UDP-N-acetylmannosaminouronates" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-D-mannosaminouronate" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,27,30,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-LAVRXNGTDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06240 "KEGG COMPOUND"
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:22118
alt_id: CHEBI:13469
alt_id: CHEBI:9826
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,27,30,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZOGQXKQLXAPND-GTOGJVOWDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04427 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramic acid" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetylmuramate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,30,33,35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQBRVZNDBBMBLJ-QJMZKOQJDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01050 "KEGG COMPOUND"
is_a: CHEBI:35262


[Term]
id: CHEBI:13497
name: UDP-glucosamine
synonym: "uridine 5'-[3-(2-amino-2-deoxyglucopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDPglucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-glucosamine" EXACT [UniProt:]
synonym: "C15H25N3O16P2" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C02200 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYKLRRKFBPBYEI-OIPMPKAMDX" EXACT 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
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" EXACT [KEGG COMPOUND:]
synonym: "UDP-2,3-bis(beta-hydroxymyristoyl)-D-glucosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h44-45,57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOJCFMYSTWNMQW-ITVYFRDXDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04652 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:22102


[Term]
id: CHEBI:27392
name: UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine
alt_id: CHEBI:9807
alt_id: CHEBI:22095
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31,41,43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFPNNOXCEDQJQS-IRVJGUHNDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06022 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:22102


[Term]
id: CHEBI:16435
name: UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine
alt_id: CHEBI:13466
alt_id: CHEBI:22110
alt_id: CHEBI:9818
alt_id: CHEBI:13467
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" EXACT [ChEBI:]
synonym: "UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-3-(1-carboxyvinyl)-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetylglucosamine-3-O-pyruvateether" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,30,33,35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEGZZYPUNCJHKP-FWFQBJEYDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04631 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:22102


[Term]
id: CHEBI:17222
name: UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine
alt_id: CHEBI:22111
alt_id: CHEBI:9819
alt_id: CHEBI:13468
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: "UDP-N-acetyl-6-(D-galactose-1-phospho)-D-glucosamine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25,38,40,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQKQKKAIMXCPIL-WQEKRLGQDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04739 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:22102


[Term]
id: CHEBI:16549
name: UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose
alt_id: CHEBI:22092
alt_id: CHEBI:13448
alt_id: CHEBI:9804
def: "A UDP-amino sugar that has formula C17H28N4O15P2." []
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" EXACT [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)N3C=CC(=O)NC3=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20,28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUUMLYWEEZBCQR-DHNBJOCVDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04630 "KEGG COMPOUND"
is_a: CHEBI:35262
relationship: has_functional_parent CHEBI:22102


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,44,46H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZSJGZGYQDNRRX-PTFBKIAXDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04738 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:13497
relationship: is_conjugate_acid_of CHEBI:58551
is_a: CHEBI:35262

[Term]
id: CHEBI:16846
name: UDP-galactosamine
alt_id: CHEBI:35263
alt_id: CHEBI:13503
alt_id: CHEBI:9843
synonym: "uridine 5'-[3-(2-amino-2-deoxygalactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "UDP-galactosamine" EXACT [UniProt:]
synonym: "UDPgalactosamine" EXACT [KEGG COMPOUND:]
synonym: "C15H25N3O16P2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02467 "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" EXACT [ChemIDplus:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-amino-2-deoxy-alpha-D-galactopyranosyl) ester" EXACT [ChemIDplus:]
synonym: "uridine 5'-[3-(2-amino-2-deoxy-D-galactopyranosyl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 5'-diphosphogalactosamine" EXACT [ChemIDplus:]
synonym: "Uridine diphosphate galactosamine" EXACT [ChemIDplus:]
synonym: "Uridine diphosphate galactosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYKLRRKFBPBYEI-YWKRCVPWDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17479-06-0 "CAS Registry Number"
is_a: CHEBI:16846

[Term]
id: CHEBI:16650
name: UDP-N-acetyl-D-galactosamine
alt_id: CHEBI:13470
alt_id: CHEBI:9820
alt_id: CHEBI:13455
alt_id: CHEBI:22112
synonym: "Uridine diphosphate N-acetylgalactosamine" EXACT [ChemIDplus:]
synonym: "Uridine 5'-(trihydrogen diphosphate), P'-(2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl) ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFTYTUAZOPRMMI-DHIRVKMXDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7277-98-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00203 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:22099


[Term]
id: CHEBI:17550
name: UDP-N-acetyl-D-galactosamine 4-sulfate
alt_id: CHEBI:9822
alt_id: CHEBI:22114
alt_id: CHEBI:13472
def: "A nucleotide-sugar sulfate that has formula C17H27N3O20P2S." []
synonym: "Udp-N-acetylgalactosamine 4-sulfate" EXACT [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" EXACT [ChemIDplus:]
synonym: "Udp-Ga1NAc-S" EXACT [ChemIDplus:]
synonym: "Uridine diphosphate-N-acetylgalactosamine 4-sulfate" EXACT [ChemIDplus:]
synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate" EXACT [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-D-galactosamine 4-sulfate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,28,30,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITVFJXYJMFKBES-KHQIFVNXDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3863-56-7 "CAS Registry Number"
xref: KEGG COMPOUND:C04426 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16650
is_a: CHEBI:37861


[Term]
id: CHEBI:16544
name: UDP-N-acetyl-D-galactosamine 4,6-bissulfate
alt_id: CHEBI:9821
alt_id: CHEBI:13471
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 [KEGG COMPOUND:]
synonym: "UDP-N-acetyl-D-galactosamine 4,6-bissulfate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,27,29,31,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPADIYKTUSHKJJ-FKJIRNGXDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04589 "KEGG COMPOUND"
is_a: CHEBI:37861
relationship: has_functional_parent CHEBI:16650


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWBAKYBSWHQNMQ-VMLDNRLTDD" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:46993
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" EXACT [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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17,26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGYFHZBDXXNYAX-MDCXNLOSDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16154 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:47025
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,28,30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBILTLYIKDPORV-DCRSKCLWDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35262

[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:35244
name: nucleotide-oligosaccharide
synonym: "nucleotide-oligosaccharide" EXACT [ChEBI:]
synonym: "nucleotide-oligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:35241

[Term]
id: CHEBI:37398
name: nucleotide-aldonic acid
synonym: "nucleotide-aldonic acids" EXACT [ChEBI:]
is_a: CHEBI:35241

[Term]
id: CHEBI:16515
name: 3-ADP-glyceric acid
alt_id: CHEBI:19937
alt_id: CHEBI:1434
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,26H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=APVQTUURIRQYIT-UJGCRPSSDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02509 "KEGG COMPOUND"
is_a: CHEBI:37398

is_a: CHEBI:24346

[Term]
id: CHEBI:20857
name: C-glycosyl compound
def: "Compounds 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-glycosyl compounds" EXACT [ChEBI:]
is_a: CHEBI:23008

[Term]
id: CHEBI:37086
name: C-nucleoside
is_a: CHEBI:20857

[Term]
id: CHEBI:36991
name: C-glycosyl pyrimidine
synonym: "C-glycosyl pyrimidines" EXACT [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:8610
alt_id: CHEBI:14964
alt_id: CHEBI:26364
def: "A pseudouridine that has formula C9H12N2O6." []
synonym: "5-(beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Psi-uridine" EXACT [ChEBI:]
synonym: "(1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTJWIQPHWPFNBW-CZHGILCGDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1445-07-4 "CAS Registry Number"
xref: Beilstein:32779 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02067 "KEGG COMPOUND"
xref: KEGG COMPOUND:1445-07-4 "CAS Registry Number"
is_a: CHEBI:26366

[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 that has formula C9H13N2O9P." []
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" EXACT [ChEBI:]
synonym: "5-(5-O-phosphono-beta-D-ribofuranosyl)pyrimidine-2,4(1H,3H)-dione" EXACT [ChEBI:]
synonym: "Pseudouridine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOBMOJGXNHLLIR-UVPJAHCXDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01168 "KEGG COMPOUND"
xref: KEGG COMPOUND:1157-60-4 "CAS Registry Number"
is_a: CHEBI:37040
relationship: has_functional_parent CHEBI:17802


[Term]
id: CHEBI:37040
name: C-nucleoside phosphate
synonym: "C-nucleoside phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816
relationship: has_functional_parent CHEBI:37086
is_a: CHEBI:25703
is_a: CHEBI:37734

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLPSOQFIIQIIAX-VQVVXJKKBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10102 "KEGG COMPOUND"
xref: KEGG COMPOUND:29428-58-8 "CAS Registry Number"
xref: Beilstein:1338702 "Beilstein Registry Number"
is_a: CHEBI:20857
relationship: has_functional_parent CHEBI:15864

[Term]
id: CHEBI:7781
name: orientin
alt_id: CHEBI:583798
alt_id: CHEBI:545860
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" EXACT [KEGG COMPOUND:]
synonym: "8-beta-D-glucosylluteolin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLAPMLGJVGLZOV-VPRICQMDBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10114 "KEGG COMPOUND"
xref: KEGG COMPOUND:28608-75-5 "CAS Registry Number"
is_a: CHEBI:20857
relationship: has_functional_parent CHEBI:15864

[Term]
id: CHEBI:16954
name: vitexin
alt_id: CHEBI:10012
alt_id: CHEBI:15315
alt_id: CHEBI:545852
alt_id: CHEBI:27308
def: "A C-glycosyl compound that has formula C21H20O10." []
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" EXACT [IUBMB:]
synonym: "Apigenin 8-C-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGEWCQFRYRRZDC-VPRICQMDBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01460 "KEGG COMPOUND"
xref: KEGG COMPOUND:3681-93-4 "CAS Registry Number"
is_a: CHEBI:20857
relationship: has_functional_parent CHEBI:18388


[Term]
id: CHEBI:18330
name: isovitexin
alt_id: CHEBI:14482
alt_id: CHEBI:22806
alt_id: CHEBI:2771
alt_id: CHEBI:562920
def: "A C-glycosyl compound that has formula C21H20O10." []
synonym: "6-Glucosylapigenin" EXACT [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" EXACT [ChEBI:]
synonym: "Apigenin 6-C-glucoside" EXACT [KEGG COMPOUND:]
synonym: "Isovitexin" EXACT [KEGG COMPOUND:]
synonym: "Saponaretin" EXACT [KEGG COMPOUND:]
synonym: "6-C-Glucosylapigenin" EXACT [KEGG COMPOUND:]
synonym: "Apigenin-6-C-glucoside" 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)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYXNWGACZJSMBT-VJXVFPJBBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:66651 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01714 "KEGG COMPOUND"
xref: KEGG COMPOUND:29702-25-8 "CAS Registry Number"
xref: KEGG COMPOUND:38953-85-4 "CAS Registry Number"
is_a: CHEBI:20857
relationship: has_functional_parent CHEBI:18388
relationship: is_conjugate_acid_of CHEBI:58447

[Term]
id: CHEBI:17965
name: isoorientin
alt_id: CHEBI:14471
alt_id: CHEBI:24905
alt_id: CHEBI:6034
alt_id: CHEBI:509999
def: "A C-glycosyl compound that has formula C21H20O11." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODBRNZZJSYPIDI-VJXVFPJBBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4261-42-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01821 "KEGG COMPOUND"
xref: KEGG COMPOUND:4261-42-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15864
is_a: CHEBI:20857


[Term]
id: CHEBI:24088
name: formycin
synonym: "formycins" EXACT [ChEBI:]
relationship: has_role CHEBI:25605
is_a: CHEBI:38669
is_a: CHEBI:20857

[Term]
id: CHEBI:42452
name: formycin A
def: "A formycin that has formula C10H13N5O4." []
synonym: "FORMYCIN" EXACT [MSDchem:]
synonym: "Formycin" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBHMEHLJSZMEMI-JWNUJIHPDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:624229 "Beilstein Registry Number"
xref: MSDchem:FMC "MSDchem"
xref: ChemIDplus:6742-12-7 "CAS Registry Number"
is_a: CHEBI:24088
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:42575
name: N(7)-methylformycin A
def: "A C-glycosyl compound that has formula C11H15N5O4." []
synonym: "2-HYDROXYMETHYL-5-(7-METHYLAMINO-3H-PYRAZOLO[4,3-D]PYRIMIDIN-3-YL)-TETRAHYDRO-FURAN-3,4-DIOL" EXACT [MSDchem:]
synonym: "(1S)-1,4-anhydro-1-[7-(methylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H15N5O4" RELATED FORMULA [MSDchem:]
synonym: "CNc1ncnc2c(n[nH]c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRRNRCMIBCSOIH-LXAMKABADW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1022577 "Beilstein Registry Number"
xref: MSDchem:FM1 "MSDchem"
is_a: CHEBI:20857
relationship: has_functional_parent CHEBI:42452

[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" EXACT [MSDchem:]
synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2c(nnc2c1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZVZLZFBHQNYSK-LFAOKBQABK" EXACT InChIKey [ChEBI:]
xref: MSDchem:FM2 "MSDchem"
xref: Beilstein:4529052 "Beilstein Registry Number"
is_a: CHEBI:20857
relationship: has_functional_parent CHEBI:42452

[Term]
id: CHEBI:42506
name: formycin A 5'-monophosphate
relationship: has_functional_parent CHEBI:42452
is_a: CHEBI:35159

[Term]
id: CHEBI:42654
name: formycin B
def: "A formycin that has formula C10H12N4O5." []
synonym: "FORMYCIN B" EXACT [MSDchem:]
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" EXACT [ChemIDplus:]
synonym: "Ohyamycin" EXACT [ChemIDplus:]
synonym: "C10H12N4O5" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1n[nH]c2c1[nH]cnc2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCJZZBQNCXKAP-STBBQXPBDC" EXACT InChIKey [ChEBI:]
xref: MSDchem:FMB "MSDchem"
xref: ChemIDplus:13877-76-4 "CAS Registry Number"
xref: Beilstein:624230 "Beilstein Registry Number"
is_a: CHEBI:24088

[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCSFWJQLIPWUFZ-JAJWTYFOBB" EXACT InChIKey [ChEBI:]
xref: MSDchem:OX2 "MSDchem"
is_a: CHEBI:20857
is_a: CHEBI:46810

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXYWGTFRKRQDQI-DVYMNCLGBL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:20857
is_a: CHEBI:37947

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEMMGXXVANKOFH-WFTLBYMZDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:20857
is_a: CHEBI:22715

[Term]
id: CHEBI:47810
name: C-glycosylpyridine
synonym: "C-glycosylpyridines" EXACT [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:20857

[Term]
id: CHEBI:42051
name: 3-(2-deoxy-5-O-phosphonoribofuranosyl)pyridine
is_a: CHEBI:47810
is_a: CHEBI:19569

[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:45146
name: 5-O-phosphono-D-ribofuranosylbenzene
is_a: CHEBI:20857
is_a: CHEBI:35159

[Term]
id: CHEBI:20856
name: C-glycoside antibiotic
is_a: CHEBI:23007
is_a: CHEBI:20857

[Term]
id: CHEBI:21731
name: N-glycosyl compound
synonym: "N-glycosyl compounds" EXACT [ChEBI:]
synonym: "glycosylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "glycosylamines" EXACT [IUPAC:]
is_a: CHEBI:23008

[Term]
id: CHEBI:26789
name: streptothricin
is_a: CHEBI:21731
relationship: has_role CHEBI:21730

[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:]
xref: KEGG COMPOUND:C00801 "KEGG COMPOUND"
is_a: CHEBI:21731
is_a: CHEBI:26912

[Term]
id: CHEBI:47896
name: pyridine nucleoside
synonym: "pyridine nucleosides" EXACT [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: "1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide" EXACT [KEGG COMPOUND:]
synonym: "Reduced nicotinamide riboside" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAKBMGXNXXXBFE-GCCNYBAGDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15497 "KEGG COMPOUND"
xref: Beilstein:487793 "Beilstein Registry Number"
is_a: CHEBI:50075
is_a: CHEBI:47896

[Term]
id: CHEBI:23636
name: deoxyribonucleoside
synonym: "deoxyribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:33838

[Term]
id: CHEBI:18274
name: 2'-deoxyribonucleoside
alt_id: CHEBI:1083
alt_id: CHEBI:11394
alt_id: CHEBI:11568
alt_id: CHEBI:4421
alt_id: CHEBI:19560
alt_id: CHEBI:11567
alt_id: CHEBI:19259
synonym: "2'-deoxyribonucleosides" EXACT [ChEBI:]
synonym: "2-Deoxy-D-ribosyl-base" EXACT [KEGG COMPOUND:]
synonym: "2'-deoxynucleoside" EXACT [UniProt:]
synonym: "Deoxynucleoside" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxynucleoside" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03216 "KEGG COMPOUND"
xref: KEGG COMPOUND:C02269 "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" EXACT [ChemIDplus:]
synonym: "5-azadeoxycytidine" EXACT [ChemIDplus:]
synonym: "4-amino-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "decitabine" EXACT INN [ChemIDplus:]
synonym: "C8H12N4O4" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAUDJQYHKZQPEU-BRLQTKNBDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2353-33-5 "CAS Registry Number"
xref: Beilstein:617982 "Beilstein Registry Number"
is_a: CHEBI:18274

[Term]
id: CHEBI:19254
name: purine 2'-deoxyribonucleoside
synonym: "purine 2'-deoxyribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:18274
is_a: CHEBI:26394

[Term]
id: CHEBI:17256
name: 2'-deoxyadenosine
alt_id: CHEBI:596637
alt_id: CHEBI:566773
alt_id: CHEBI:568372
alt_id: CHEBI:39863
alt_id: CHEBI:14112
alt_id: CHEBI:40560
alt_id: CHEBI:19234
alt_id: CHEBI:4405
alt_id: CHEBI:606903
alt_id: CHEBI:580386
alt_id: CHEBI:40535
def: "A purine 2'-deoxyribonucleoside that has formula C10H13N5O3." []
synonym: "adenine deoxyribonucleoside" EXACT [ChemIDplus:]
synonym: "9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine" EXACT [NIST Chemistry WebBook:]
synonym: "adenyldeoxyriboside" EXACT [ChemIDplus:]
synonym: "9-(2-deoxy-beta-D-ribofuranosyl)-9H-purin-6-amine" EXACT [NIST Chemistry WebBook:]
synonym: "2'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol" EXACT [IUPAC:]
synonym: "5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO-FURAN-3-OL" EXACT [MSDchem:]
synonym: "dA" EXACT [ChEBI:]
synonym: "Deoxyadenosine" RELATED [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine" EXACT [KEGG COMPOUND:]
synonym: "C10H13N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLXZPDWKRNYJJZ-BPZCCIBCDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:91015 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:958-09-8 "CAS Registry Number"
xref: Gmelin:283189 "Gmelin Registry Number"
xref: MSDchem:3D1 "MSDchem"
xref: ChemIDplus:958-09-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00559 "KEGG COMPOUND"
xref: KEGG COMPOUND:958-09-8 "CAS Registry Number"
is_a: CHEBI:19254

[Term]
id: CHEBI:17172
name: 2'-deoxyguanosine
alt_id: CHEBI:23624
alt_id: CHEBI:14116
alt_id: CHEBI:4412
alt_id: CHEBI:19244
def: "A purine 2'-deoxyribonucleoside that has formula C10H13N5O4." []
synonym: "2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-9H-purin-6-ol" EXACT [ChEBI:]
synonym: "2'-deoxyguanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyguanosine" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine" EXACT [KEGG COMPOUND:]
synonym: "dG" EXACT [ChEBI:]
synonym: "2'-deoxyguanosine" EXACT [ChEBI:]
synonym: "C10H13N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKBGVTZYEHREMT-GCRWVGKADV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00330 "KEGG COMPOUND"
xref: KEGG COMPOUND:961-07-9 "CAS Registry Number"
is_a: CHEBI:19254

[Term]
id: CHEBI:27549
name: O(6)-methyl-2'-deoxyguanosine
alt_id: CHEBI:21995
alt_id: CHEBI:7711
is_a: CHEBI:17172

[Term]
id: CHEBI:28997
name: 2'-deoxyinosine
alt_id: CHEBI:19248
alt_id: CHEBI:4413
alt_id: CHEBI:23629
def: "A purine 2'-deoxyribonucleoside that has formula C10H12N4O4." []
synonym: "2'-deoxyinosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyinosine" EXACT [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" EXACT [IUPAC:]
synonym: "Deoxyinosine" EXACT [KEGG COMPOUND:]
synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc[nH]c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGONTNSXDCQUGY-XFCYEQTCDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:890-38-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05512 "KEGG COMPOUND"
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:19255
name: pyrimidine 2'-deoxyribonucleoside
synonym: "pyrimidine 2'-deoxyribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:18274
is_a: CHEBI:26440

[Term]
id: CHEBI:15698
name: 2'-deoxycytidine
alt_id: CHEBI:4407
alt_id: CHEBI:207800
alt_id: CHEBI:19240
alt_id: CHEBI:41806
def: "A pyrimidine 2'-deoxyribonucleoside that has formula C9H13N3O4." []
synonym: "2'-deoxycytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxycytidine" EXACT [UniProt:]
synonym: "dCYD" EXACT [ChemIDplus:]
synonym: "4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" EXACT [IUPAC:]
synonym: "2'-Deoxycytidine" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidine" EXACT [KEGG COMPOUND:]
synonym: "dC" EXACT [ChEBI:]
synonym: "2'-DEOXYCYTIDINE" EXACT [MSDchem:]
synonym: "C9H13N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKTSBUTUHBMZGZ-PLLHMPCKDI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:951-77-9 "CAS Registry Number"
xref: ChemIDplus:951-77-9 "CAS Registry Number"
xref: Beilstein:87567 "Beilstein Registry Number"
xref: Gmelin:1321747 "Gmelin Registry Number"
xref: KEGG COMPOUND:951-77-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00881 "KEGG COMPOUND"
xref: MSDchem:DCZ "MSDchem"
relationship: has_functional_parent CHEBI:16040
is_a: CHEBI:19255

[Term]
id: CHEBI:47876
name: 5-methyl-2'-deoxycytidine
alt_id: CHEBI:20609
alt_id: CHEBI:43886
alt_id: CHEBI:2090
def: "A 2'-deoxycytidine that has formula C10H15N3O4." []
synonym: "2'-deoxy-5-methylcytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyldeoxycytidine" EXACT [ChemIDplus:]
synonym: "5-METHYL-2'-DEOXYCYTIDINE" EXACT [MSDchem:]
synonym: "5-Methyl-2'-deoxycytidine" EXACT [KEGG COMPOUND:]
synonym: "C10H15N3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUCHPKXVUGJYGU-WLKPGDTIDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:24189 "Beilstein Registry Number"
xref: ChemIDplus:838-07-3 "CAS Registry Number"
xref: MSDchem:MCY "MSDchem"
xref: KEGG COMPOUND:C03592 "KEGG COMPOUND"
xref: KEGG COMPOUND:838-07-3 "CAS Registry Number"
is_a: CHEBI:15698

[Term]
id: CHEBI:16450
name: 2'-deoxyuridine
alt_id: CHEBI:23640
alt_id: CHEBI:11572
alt_id: CHEBI:11398
alt_id: CHEBI:4434
alt_id: CHEBI:19261
alt_id: CHEBI:14123
def: "A pyrimidine 2'-deoxyribonucleoside that has formula C9H12N2O5." []
synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)uracil" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyuridine" EXACT [KEGG COMPOUND:]
synonym: "2-Deoxyuridine" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyuridine" EXACT [KEGG COMPOUND:]
synonym: "dU" EXACT [ChEBI:]
synonym: "C9H12N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(C[C@@H]1O)n1ccc(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXHRCPNRJAMMIM-CPXPCUTCDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00526 "KEGG COMPOUND"
xref: KEGG COMPOUND:951-78-0 "CAS Registry Number"
is_a: CHEBI:19255

[Term]
id: CHEBI:17748
name: thymidine
alt_id: CHEBI:182982
alt_id: CHEBI:45834
alt_id: CHEBI:19273
alt_id: CHEBI:9579
alt_id: CHEBI:242100
alt_id: CHEBI:15244
def: "A pyrimidine 2'-deoxyribonucleoside that has formula C10H14N2O5." []
synonym: "2'-deoxythymidine" EXACT [ChemIDplus:]
synonym: "5-methyl-2'-deoxyuridine" EXACT [ChemIDplus:]
synonym: "2'-deoxy-5-methyluridine" EXACT [ChemIDplus:]
synonym: "thymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "dThd" EXACT [CBN:]
synonym: "1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione" EXACT [ChEBI:]
synonym: "THYMIDINE" EXACT [MSDchem:]
synonym: "2'-thymidine" EXACT [ChEBI:]
synonym: "thymine 2'-deoxyriboside" EXACT [ChEBI:]
synonym: "Thymidine" EXACT [KEGG COMPOUND:]
synonym: "Deoxythymidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQFYYKKMVGJFEH-COVMAPGZDS" EXACT InChIKey [ChEBI:]
xref: Gmelin:282610 "Gmelin Registry Number"
xref: Beilstein:89285 "Beilstein Registry Number"
xref: MSDchem:THM "MSDchem"
xref: ChemIDplus:50-89-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00214 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-89-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17821
is_a: CHEBI:19255

[Term]
id: CHEBI:27001
name: thymidine phosphate
synonym: "thymidine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608
relationship: has_functional_parent CHEBI:17748

[Term]
id: CHEBI:18075
name: dTDP
alt_id: CHEBI:46061
alt_id: CHEBI:26998
alt_id: CHEBI:533402
alt_id: CHEBI:14077
alt_id: CHEBI:10500
def: "A pyrimidine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H16N2O11P2." []
synonym: "thymidine 5'-pyrophosphate" EXACT [ChemIDplus:]
synonym: "thymidine 5'-diphosphate" EXACT [ChemIDplus:]
synonym: "2'-deoxyribosylthymine 5'-(trihydrogen diphosphate)" EXACT [ChEBI:]
synonym: "deoxy-TDP" EXACT [ChemIDplus:]
synonym: "thymidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "THYMIDINE-5'- DIPHOSPHATE" EXACT [MSDchem:]
synonym: "Deoxythymidine 5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "dTDP" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16-17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJLXYODCHAELLY-LJMMMCIGDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:64132 "Beilstein Registry Number"
xref: MSDchem:TYD "MSDchem"
xref: ChemIDplus:491-97-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00363 "KEGG COMPOUND"
is_a: CHEBI:37037

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,24,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZMOCWAVIGQAOB-MMYMVQFTDN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:18075

[Term]
id: CHEBI:18077
name: dTTP
alt_id: CHEBI:14093
alt_id: CHEBI:46175
alt_id: CHEBI:422821
alt_id: CHEBI:27000
alt_id: CHEBI:10530
def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H17N2O14P3." []
synonym: "2'-deoxythymidine triphosphate" EXACT [ChemIDplus:]
synonym: "dThd5'PPP" EXACT [CBN:]
synonym: "5'-TTP" EXACT [ChemIDplus:]
synonym: "deoxy-TTP" EXACT [ChemIDplus:]
synonym: "pppdT" EXACT [CBN:]
synonym: "thymidine 5'-triphosphate" EXACT [ChemIDplus:]
synonym: "thymidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dTTP" EXACT [UniProt:]
synonym: "THYMIDINE-5'-TRIPHOSPHATE" EXACT [MSDchem:]
synonym: "TTP" RELATED [KEGG COMPOUND:]
synonym: "Deoxythymidine triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxythymidine 5'-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16-17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHVNXKFIZYSCEB-WOJATLCADV" EXACT InChIKey [ChEBI:]
xref: Beilstein:71453 "Beilstein Registry Number"
xref: MSDchem:TTP "MSDchem"
xref: ChemIDplus:365-08-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00459 "KEGG COMPOUND"
is_a: CHEBI:37043
relationship: is_conjugate_acid_of CHEBI:37568

is_a: CHEBI:27001

[Term]
id: CHEBI:37568
name: dTTP(4-)
def: "A thymidine phosphate that has formula C10H13N2O14P3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H13N2O14P3/h11H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHVNXKFIZYSCEB-XNLXSWKBDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4628471 "Beilstein Registry Number"
is_a: CHEBI:27001
relationship: is_conjugate_base_of CHEBI:18077

[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:14092
alt_id: CHEBI:46036
alt_id: CHEBI:45759
alt_id: CHEBI:503842
alt_id: CHEBI:47711
alt_id: CHEBI:10529
alt_id: CHEBI:15246
def: "A thymidine 5'-monophosphate that has formula C10H15N2O8P." []
synonym: "5-methyl-dUMP" EXACT [ChemIDplus:]
synonym: "deoxyribosylthymine monophosphate" EXACT [ChemIDplus:]
synonym: "thymidine-5'-monophosphoric acid" EXACT [ChemIDplus:]
synonym: "thymidine 5'-phosphoric acid" EXACT [ChemIDplus:]
synonym: "thymidine 5'-(dihydrogen phosphate)" EXACT [CBN:]
synonym: "5'-TMP" EXACT [ChemIDplus:]
synonym: "5'-thymidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "THYMIDINE-5'-PHOSPHATE" EXACT [MSDchem:]
synonym: "Thymidine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Thymidylate" EXACT [KEGG COMPOUND:]
synonym: "Thymidylic acid" EXACT [KEGG COMPOUND:]
synonym: "5'-Thymidylic acid" EXACT [KEGG COMPOUND:]
synonym: "Thymidine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "thymidylate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-IUUZYFMUDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:47541 "Beilstein Registry Number"
xref: ChemIDplus:365-07-1 "CAS Registry Number"
xref: MSDchem:TMPdF10 "MSDchem"
xref: MSDchem:TdF10 "MSDchem"
xref: KEGG COMPOUND:365-07-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00364 "KEGG COMPOUND"
is_a: CHEBI:15245
relationship: is_conjugate_acid_of CHEBI:46960
relationship: is_enantiomer_of CHEBI:42112

[Term]
id: CHEBI:50300
name: dTMP residue
alt_id: CHEBI:42220
alt_id: CHEBI:44821
synonym: "-dT-" EXACT [CBN:]
synonym: "THYMIDINE-5'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "5'-thymidylic acid residue" EXACT [ChEBI:]
synonym: "5'-thymidylic acid" RELATED [MSDchem:]
synonym: "[3-hydroxy-5-(5-methyl-2,4-dioxotetrahydro-1(2H)-pyrimidinyl)tetrahydro-2-furanyl]methyl dihydrogen phosphate" EXACT [MSDchem:]
synonym: "C10H13N2O7P" RELATED FORMULA [ChEBI:]
xref: MSDchem:DT "MSDchem"
xref: MSDchem:PBT "MSDchem"
relationship: is_substituent_group_from CHEBI:17013
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
relationship: is_substituent_group_from CHEBI:17013

[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
relationship: is_substituent_group_from CHEBI:17013

[Term]
id: CHEBI:26999
name: dTMP(2-)
alt_id: CHEBI:247142
def: "A thymidine 5'-monophosphate that has formula C10H13N2O8P." []
synonym: "5'-O-phosphonatothymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thymidine 5'-monophosphate" RELATED [ChEBI:]
synonym: "thymidine 5'-phosphate" RELATED [CBN:]
synonym: "thymidine 5'-phosphate(2-)" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H13N2O8P/h11H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-FVUANIRGDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3916216 "Beilstein Registry Number"
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)" EXACT [CBN:]
synonym: "5'-O-(hydroxyphosphinato)thymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thymidine 5'-phosphate(1-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H14N2O8P/h11,16H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-SONZMCPLDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4159138 "Beilstein Registry Number"
xref: Beilstein:7727735 "Beilstein Registry Number"
is_a: CHEBI:15245
relationship: is_conjugate_base_of CHEBI:17013
relationship: is_conjugate_acid_of CHEBI:26999

[Term]
id: CHEBI:533405
name: 2',3'-didehydro-3'-deoxythymidine 5'-diphosphate
alt_id: CHEBI:41822
is_a: CHEBI:27001
is_a: CHEBI:37037

[Term]
id: CHEBI:39789
name: 3'-deoxythymidine 5'-monophosphate
is_a: CHEBI:27001
is_a: CHEBI:47973

[Term]
id: CHEBI:530609
name: thymidine 3'-monophosphate
alt_id: CHEBI:45842
alt_id: CHEBI:55552
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXYIANZGUOSQHY-IUUZYFMUDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:47535 "Beilstein Registry Number"
is_a: CHEBI:36994
is_a: CHEBI:27001

[Term]
id: CHEBI:26194
name: polyoxin
relationship: has_role CHEBI:25605
relationship: has_functional_parent CHEBI:17748

[Term]
id: CHEBI:26192
name: polyoxin A
is_a: CHEBI:26194

[Term]
id: CHEBI:27559
name: polyoxin B
alt_id: CHEBI:8313
alt_id: CHEBI:26193
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" EXACT [ChEBI:]
synonym: "(3H)Thymidine" EXACT [ChemIDplus:]
synonym: "Thymidine-(H-3)" EXACT [ChemIDplus:]
synonym: "(3)HTdR" EXACT [ChEBI:]
xref: ChemIDplus:50-88-4 "CAS Registry Number"
is_a: CHEBI:19255
relationship: has_functional_parent CHEBI:17748

[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" EXACT [ChemIDplus:]
synonym: "Thymidine-methyl-T" EXACT [ChemIDplus:]
synonym: "(methyl-(3)H1)thymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tritiated methyl thymidine" EXACT [ChemIDplus:]
synonym: "C10H13N2O5T" RELATED FORMULA [ChEBI:]
synonym: "[3H]Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQFYYKKMVGJFEH-UZNARFGKHZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:686301 "Beilstein Registry Number"
xref: ChemIDplus:1148-63-6 "CAS Registry Number"
is_a: CHEBI:53526
relationship: has_functional_parent CHEBI:17748

[Term]
id: CHEBI:42198
name: 1-\{2-deoxy-3,5-O-[phenyl(phosphono)methylidene]-beta-L-threo-pentofuranosyl\}thymine
is_a: CHEBI:19255
relationship: has_functional_parent CHEBI:44976

[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
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOVKYSAHUYNSMH-HOWZBOOODN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:19255
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35221

[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" EXACT [ChEMBL:]
synonym: "gemcitabine" RELATED INN [KEGG DRUG:]
synonym: "2',2'-Difluorodeoxycytidine" EXACT [ChemIDplus:]
synonym: "2'-Deoxy-2',2'-difluorocytidine" EXACT [ChemIDplus:]
synonym: "gemcitabina" EXACT INN [DrugBank:]
synonym: "gemcitabinum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDUQYLNIPVEERB-NXUZUIIMDQ" EXACT InChIKey [ChEBI:]
xref: ChEMBL:17101674 "PubMed citation"
xref: ChEMBL:17602464 "PubMed citation"
xref: ChEMBL:17887663 "PubMed citation"
xref: ChEMBL:18186604 "PubMed citation"
xref: ChEMBL:11356111 "PubMed citation"
xref: Patent:GB2136425 "Patent"
xref: ChEMBL:17939651 "PubMed citation"
xref: ChEMBL:18257544 "PubMed citation"
xref: Patent:US4808614 "Patent"
xref: Beilstein:5382060 "Beilstein Registry Number"
xref: KEGG DRUG:D02368 "KEGG DRUG"
xref: ChemIDplus:95058-81-4 "CAS Registry Number"
xref: DrugBank:95058-81-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07650 "KEGG COMPOUND"
xref: DrugBank:DB00441 "DrugBank"
xref: KEGG COMPOUND:95058-81-4 "CAS Registry Number"
xref: KEGG DRUG:95058-81-4 "CAS Registry Number"
xref: MSDchem:GEO "MSDchem"
is_a: CHEBI:37143
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:36044
relationship: has_role CHEBI:23924
relationship: has_role CHEBI:35705
is_a: CHEBI:19255

[Term]
id: CHEBI:36987
name: 3'-deoxyribonucleoside
synonym: "3'-deoxyribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:23636
is_a: CHEBI:47018

[Term]
id: CHEBI:29014
name: cordycepin
alt_id: CHEBI:19841
alt_id: CHEBI:218239
alt_id: CHEBI:3881
alt_id: CHEBI:334813
def: "A 3'-deoxyribonucleoside that has formula C10H13N5O3." []
synonym: "9H-Purine, 6-amino-9-(3-deoxy-beta-D-ribofuranosyl)-" EXACT [ChemIDplus:]
synonym: "9-(beta-D-3'-Deoxyribofuranosyl)adenine" EXACT [ChemIDplus:]
synonym: "9-Cordyceposidoadenine" EXACT [ChemIDplus:]
synonym: "Cordycepine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFEZSBMBBKLLBJ-KOEKMUEFDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:0035194 "Beilstein Registry Number"
xref: ChemIDplus:73-03-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08431 "KEGG COMPOUND"
is_a: CHEBI:36987
is_a: CHEBI:22260
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:25605

[Term]
id: CHEBI:52316
name: cordycepin triphosphate
alt_id: CHEBI:566764
def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O12P3." []
synonym: "3'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Deoxyadenosine 5'-triphosphate" EXACT [ChemIDplus:]
synonym: "CoTP" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,20,22H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLIHPCYXRYQPSD-NLPGWPDGDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:73-04-1 "CAS Registry Number"
xref: Beilstein:1235318 "Beilstein Registry Number"
xref: DrugBank:DB01860 "DrugBank"
is_a: CHEBI:37045
relationship: has_role CHEBI:35221
relationship: has_functional_parent CHEBI:29014
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:22587

[Term]
id: CHEBI:42839
name: 3'-amino-3'-deoxy-N,N-dimethyladenosine
def: "A 3'-deoxyribonucleoside that has formula C12H18N6O3." []
synonym: "Puromycin aminonucleoside" EXACT [ChemIDplus:]
synonym: "3'-Amino-3'-deoxy-N6,N6-dimethyladenosine" EXACT [ChemIDplus:]
synonym: "Stylomycin aminonucleoside" EXACT [ChemIDplus:]
synonym: "6-Dimethylamino-9-(3'-ribosylamine)purine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYSMHWILUNYBFW-GRIPGOBMBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58-60-6 "CAS Registry Number"
xref: Beilstein:93902 "Beilstein Registry Number"
is_a: CHEBI:36987
is_a: CHEBI:22260

[Term]
id: CHEBI:39874
name: 3'-deoxyguanosine
is_a: CHEBI:36987
is_a: CHEBI:24458

[Term]
id: CHEBI:36988
name: 5'-deoxyribonucleoside
is_a: CHEBI:23636

[Term]
id: CHEBI:17319
name: 5'-deoxyadenosine
alt_id: CHEBI:12061
alt_id: CHEBI:423715
alt_id: CHEBI:20493
alt_id: CHEBI:40099
alt_id: CHEBI:1960
def: "A 5'-deoxyribonucleoside compound having adenosine as the nucleobase." []
synonym: "5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-deoxyadenosine" EXACT [UniProt:]
synonym: "5'-DEOXYADENOSINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGYIMTFOTBMPFP-ONGDMJDYDI" EXACT InChIKey [ChEBI:]
xref: MSDchem:5AD "MSDchem"
xref: KEGG COMPOUND:C05198 "KEGG COMPOUND"
xref: KEGG COMPOUND:4754-39-6 "CAS Registry Number"
is_a: CHEBI:36988
is_a: CHEBI:22260

[Term]
id: CHEBI:47945
name: 2',3'-dideoxyribonucleoside
synonym: "2',3'-dideoxyribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:23636

[Term]
id: CHEBI:48441
name: pyrimidine 2',3'-dideoxyribonucleoside
synonym: "pyrimidine 2',3'-dideoxyribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:47945
is_a: CHEBI:26440

[Term]
id: CHEBI:452350
name: 2',3'-dideoxy-3'-fluoro-5'-O-trityluridine
alt_id: CHEBI:42311
is_a: CHEBI:37143
is_a: CHEBI:48441

[Term]
id: CHEBI:10101
name: zalcitabine
alt_id: CHEBI:165494
def: "A pyrimidine 2',3'-dideoxyribonucleoside compound having cytosine as the nucleobase." []
synonym: "Dideoxycytidine" EXACT [DrugBank:]
synonym: "zalcitabine" RELATED INN [KEGG DRUG:]
synonym: "4-amino-1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2(1H)-one" EXACT [IUPAC:]
synonym: "2',3'-Dideoxycytidine" EXACT [KEGG COMPOUND:]
synonym: "DDCYD" EXACT [DrugBank:]
synonym: "DDC" EXACT [DrugBank:]
synonym: "2',3'-dideoxycytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H13N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WREGKURFCTUGRC-KTIMGQRGDP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:7481-89-2 "CAS Registry Number"
xref: KEGG COMPOUND:7481-89-2 "CAS Registry Number"
xref: KEGG DRUG:D00412 "KEGG DRUG"
xref: KEGG COMPOUND:C07207 "KEGG COMPOUND"
xref: DrugBank:DB00943 "DrugBank"
xref: DrugBank:7481-89-2 "CAS Registry Number"
xref: Beilstein:654956 "Beilstein Registry Number"
xref: ChemIDplus:7481-89-2 "CAS Registry Number"
is_a: CHEBI:48441
relationship: has_role CHEBI:36044
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:53756

[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" EXACT [ChemIDplus:]
synonym: "3'-azido-3'-deoxythymidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azidothymidine" EXACT [ChemIDplus:]
synonym: "AZT" EXACT [KEGG COMPOUND:]
synonym: "zidovudine" RELATED INN [KEGG DRUG:]
synonym: "Zidovudinum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBOMLICNUCNMMY-XTRDCWLADC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00413 "KEGG DRUG"
xref: KEGG DRUG:30516-87-1 "CAS Registry Number"
xref: KEGG COMPOUND:30516-87-1 "CAS Registry Number"
xref: DrugBank:DB00495 "DrugBank"
xref: ChemIDplus:30516-87-1 "CAS Registry Number"
xref: Beilstein:763034 "Beilstein Registry Number"
xref: Patent:US4724232 "Patent"
xref: KEGG COMPOUND:C07210 "KEGG COMPOUND"
xref: DrugBank:30516-87-1 "CAS Registry Number"
xref: ChEMBL:19112024 "PubMed citation"
is_a: CHEBI:48441
is_a: CHEBI:22680
relationship: has_role CHEBI:36044
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:53756

[Term]
id: CHEBI:48442
name: purine 2',3'-dideoxyribonucleoside
synonym: "purine 2',3'-dideoxyribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:47945
is_a: CHEBI:26394

[Term]
id: CHEBI:490877
name: 9-(2,3-dideoxy-beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one
alt_id: CHEBI:39738
is_a: CHEBI:48442

[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:25608
name: nucleoside phosphate
synonym: "nucleoside phosphates" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:33838
is_a: CHEBI:25703
is_a: CHEBI:26816
is_a: CHEBI:37734

[Term]
id: CHEBI:17188
name: nucleoside monophosphate
alt_id: CHEBI:7653
alt_id: CHEBI:7654
alt_id: CHEBI:14676
alt_id: CHEBI:25607
alt_id: CHEBI:7439
synonym: "nucleoside monophosphate" EXACT [ChEBI:]
synonym: "Nucleoside monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Nucleoside phosphate" EXACT [KEGG COMPOUND:]
synonym: "nucleoside monophosphates" EXACT [ChEBI:]
synonym: "NMP" RELATED [KEGG COMPOUND:]
synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H]([*])O[C@H](COP(O)(O)=O)[C@H]1O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C05029 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03013 "KEGG COMPOUND"
xref: KEGG COMPOUND:C01329 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58043
is_a: CHEBI:25608

[Term]
id: CHEBI:19257
name: 2'-deoxyribonucleoside monophosphate
synonym: "2'-deoxyribonucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:19252
name: 2'-deoxyribonucleoside 3'-monophosphate
synonym: "2'-deoxyribonucleoside 3'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:19257
is_a: CHEBI:37014

[Term]
id: CHEBI:36994
name: pyrimidine 2'-deoxyribonucleoside 3'-monophosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 3'-monophosphates" EXACT [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:36992
name: purine 2'-deoxyribonucleoside 3'-monophosphate
synonym: "purine 2'-deoxyribonucleoside 3'-monophosphates" EXACT [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" EXACT [ChemIDplus:]
synonym: "2'-deoxy-3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxy-3'-adenosine monophosphate" EXACT [ChemIDplus:]
synonym: "C10H14N5O6P" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](OP(O)(O)=O)[C@@H](CO)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEUPTUCWIHOIMK-GDAXCYOODD" EXACT InChIKey [ChEBI:]
xref: Beilstein:56782 "Beilstein Registry Number"
xref: ChemIDplus:15731-72-3 "CAS Registry Number"
xref: MSDchem:101 "MSDchem"
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)" EXACT [ChemIDplus:]
synonym: "2'-Deoxyguanosine 3'-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQMSZHORHNORLP-ZFTCRPPQDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:56246 "Beilstein Registry Number"
xref: ChemIDplus:6220-62-8 "CAS Registry Number"
is_a: CHEBI:36992
is_a: CHEBI:23625

[Term]
id: CHEBI:18241
name: 2'-deoxyribonucleoside 5'-monophosphate
alt_id: CHEBI:13587
alt_id: CHEBI:4423
alt_id: CHEBI:11395
alt_id: CHEBI:14120
alt_id: CHEBI:19253
alt_id: CHEBI:23637
alt_id: CHEBI:4425
def: "A 2'-deoxyribonucleoside monophosphate compound with the phosphate group in the 5'-position." []
synonym: "2'-deoxyribonucleoside 5'-monophosphates" EXACT [ChEBI:]
synonym: "2'-Deoxynucleoside 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxynucleoside 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxynucleoside 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-deoxynucleoside 5'-phosphate" EXACT [UniProt:]
synonym: "Deoxynucleoside phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H10O6PR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00676 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03607 "KEGG COMPOUND"
is_a: CHEBI:37016
is_a: CHEBI:19257

[Term]
id: CHEBI:18326
name: cyclobutadipyrimidine bis(deoxyribonucleotide)
alt_id: CHEBI:23455
alt_id: CHEBI:14045
alt_id: CHEBI:3998
is_a: CHEBI:38923
is_a: CHEBI:18241

[Term]
id: CHEBI:36995
name: pyrimidine 2'-deoxyribonucleoside 5'-monophosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26434
is_a: CHEBI:18241
is_a: CHEBI:26436

[Term]
id: CHEBI:17622
name: dUMP
alt_id: CHEBI:14094
alt_id: CHEBI:453181
alt_id: CHEBI:10532
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" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyuridine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "dUMP" EXACT [KEGG COMPOUND:]
synonym: "Deoxyuridylic acid" EXACT [KEGG COMPOUND:]
synonym: "Deoxyuridine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "deoxyuridylate" EXACT [ChEBI:]
synonym: "2'-deoxyuridine 5'-monophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSRLJPSBLDHEIO-KGOHLMIXDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:964-26-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00365 "KEGG COMPOUND"
is_a: CHEBI:36995
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:472663
alt_id: CHEBI:10493
alt_id: CHEBI:14071
alt_id: CHEBI:41838
alt_id: CHEBI:14115
def: "A 2'-deoxycytidine phosphate that has formula C9H14N3O7P." []
synonym: "2'-deoxy-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxycytosine 5'-monophosphate" EXACT [ChEBI:]
synonym: "Deoxycytidine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxycytidine 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "dCMP" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidylate" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidylic acid" EXACT [KEGG COMPOUND:]
synonym: "2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "C9H14N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCMVOABPESMRCP-GIJVBYFEDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1032-65-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00239 "KEGG COMPOUND"
xref: KEGG COMPOUND:1032-65-1 "CAS Registry Number"
xref: MSDchem:DCM "MSDchem"
is_a: CHEBI:37092
is_a: CHEBI:36995
relationship: is_enantiomer_of CHEBI:41929


[Term]
id: CHEBI:50321
name: dCMP residue
synonym: "-dC-" EXACT [CBN:]
synonym: "2'-deoxy-5'-cytidylic acid residue" EXACT [ChEBI:]
synonym: "C9H12N3O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298
relationship: is_substituent_group_from CHEBI:15918

[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
relationship: is_substituent_group_from CHEBI:15918

[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
relationship: is_substituent_group_from CHEBI:15918

[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:12145
alt_id: CHEBI:40181
def: "A 2'-deoxycytidine phosphate that has formula C10H16N3O7P." []
synonym: "2'-deoxy-5-methyl-5'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxy-5-methylcytidylic acid" EXACT [ChemIDplus:]
synonym: "2'-Deoxy-5-methylcytidine 5'-monophosphate" EXACT [ChemIDplus:]
synonym: "5-Methyldeoxycytidine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxy-5-methylcytidylate" EXACT [KEGG COMPOUND:]
synonym: "5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "C10H16N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)nc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGDVNLHBCKWZDA-VVAHTBKFDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2498-41-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03495 "KEGG COMPOUND"
xref: MSDchem:5CM "MSDchem"
is_a: CHEBI:37092
is_a: CHEBI:36995


[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" EXACT [ChemIDplus:]
synonym: "2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxy-5-hydroxymethylcytidine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxymethyldeoxycytidylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTIWPBKNTZFNRI-GHUFCVTQDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:47896 "Beilstein Registry Number"
xref: ChemIDplus:13009-95-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03997 "KEGG COMPOUND"
is_a: CHEBI:37092
is_a: CHEBI:36995


[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" EXACT [MSDchem:]
synonym: "1-(2-deoxy-5-O-phosphono-beta-D-ribosyl)pyrimidin-2(1H)-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOQACCDGALTLCX-ZUNAETQODW" EXACT InChIKey [ChEBI:]
xref: MSDchem:Z "MSDchem"
relationship: has_functional_parent CHEBI:46938
is_a: CHEBI:36995

[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
relationship: is_enantiomer_of CHEBI:15918

[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" EXACT [MSDchem:]
synonym: "L-5'-thymidylic acid" EXACT [ChEBI:]
synonym: "C10H15N2O8P" RELATED FORMULA [MSDchem:]
synonym: "Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYOZYWVXFNDGLU-CTGVDZIPDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:764603 "Beilstein Registry Number"
xref: MSDchem:DRT "MSDchem"
is_a: CHEBI:36995
relationship: is_enantiomer_of CHEBI:17013

[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
relationship: has_functional_parent CHEBI:55502
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:36993
name: purine 2'-deoxyribonucleoside 5'-monophosphate
synonym: "purine 2'-deoxyribonucleoside 5'-monophosphates" EXACT [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:41815
alt_id: CHEBI:10490
alt_id: CHEBI:41864
def: "A 2'-deoxyadenosine 5'-phosphate that has formula C10H14N5O6P." []
synonym: "2'-deoxyadenosine monophosphate" EXACT [ChemIDplus:]
synonym: "2'-deoxy-AMP" EXACT [ChemIDplus:]
synonym: "deoxy-5'-adenylic acid" EXACT [ChemIDplus:]
synonym: "deoxyadenosine 5'-phosphate" EXACT [ChemIDplus:]
synonym: "2'-dAMP" EXACT [ChemIDplus:]
synonym: "2'-deoxy-5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxy-5'-adenosine monophosphate" EXACT [ChemIDplus:]
synonym: "deoxyadenosine 5'-monophosphate" EXACT [ChemIDplus:]
synonym: "2'-deoxyadenylic acid" EXACT [ChemIDplus:]
synonym: "deoxy-AMP" EXACT [ChemIDplus:]
synonym: "2'-deoxyadenosine 5'-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "2'-deoxyadenosine 5'-monophosphate" EXACT [ChEBI:]
synonym: "2'-DEOXYADENOSINE-5'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "Deoxyadenosine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "dAMP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxyadenylic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H14N5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP(O)(O)=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHWCHTKSEGGWEX-GDAXCYOODG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:653-63-4 "CAS Registry Number"
xref: MSDchem:D5M "MSDchem"
xref: KEGG COMPOUND:653-63-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00360 "KEGG COMPOUND"
is_a: CHEBI:36993

is_a: CHEBI:19237

[Term]
id: CHEBI:50323
name: dAMP residue
synonym: "2'-deoxy-5'-adenylic acid residue" EXACT [ChEBI:]
synonym: "-dA-" EXACT [CBN:]
synonym: "C10H12N5O5P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298
relationship: is_substituent_group_from CHEBI:17713

[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
relationship: is_substituent_group_from CHEBI:17713

[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
relationship: is_substituent_group_from CHEBI:17713

[Term]
id: CHEBI:16192
name: dGMP
alt_id: CHEBI:19246
alt_id: CHEBI:47449
alt_id: CHEBI:41939
alt_id: CHEBI:41902
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" EXACT [ChEBI:]
synonym: "2'-Deoxyguanosine 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxyguanylic acid" EXACT [KEGG COMPOUND:]
synonym: "dGMP" EXACT [KEGG COMPOUND:]
synonym: "Deoxyguanosine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine 5'-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTFMZDNNPPEQNG-ZFTCRPPQDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:902-04-5 "CAS Registry Number"
xref: MSDchem:GdF10 "MSDchem"
xref: MSDchem:DGPdF10 "MSDchem"
xref: KEGG COMPOUND:902-04-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00362 "KEGG COMPOUND"
is_a: CHEBI:36993
relationship: is_tautomer_of CHEBI:45049
relationship: is_enantiomer_of CHEBI:41945

is_a: CHEBI:23625

[Term]
id: CHEBI:50322
name: dGMP residue
synonym: "-dG-" EXACT [CBN:]
synonym: "2'-deoxy-5'-guanylic acid residue" EXACT [ChEBI:]
synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50298
relationship: is_substituent_group_from CHEBI:16192

[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
relationship: is_substituent_group_from CHEBI:16192

[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
relationship: is_substituent_group_from CHEBI:16192

[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" EXACT [ChemIDplus:]
synonym: "2'-deoxy-5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyinosine monophosphate" EXACT [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" EXACT [IUPAC:]
synonym: "Hypoxanthine deoxyriboside" EXACT [ChemIDplus:]
synonym: "dIMP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyinosine 5'-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,17-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHNGFPPXDJJADG-HZZUNUDTDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3393-18-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06196 "KEGG COMPOUND"
is_a: CHEBI:36993
relationship: has_functional_parent CHEBI:17202
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
relationship: is_tautomer_of CHEBI:16192

[Term]
id: CHEBI:41304
name: 6-O-benzyldeoxyguanylic acid
relationship: has_functional_parent CHEBI:45049

[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" EXACT [ChEBI:]
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: "2'-DEOXY-L-RIBO-FURANOSYL GUANINE-5'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "C10H14N5O7P" RELATED FORMULA [MSDchem:]
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@@H](O)[C@H](COP(O)(O)=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTFMZDNNPPEQNG-WNXQHXJTDO" EXACT InChIKey [ChEBI:]
xref: MSDchem:DFG "MSDchem"
xref: Beilstein:1231121 "Beilstein Registry Number"
is_a: CHEBI:36993
relationship: is_enantiomer_of CHEBI:16192

[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:26392
name: purine nucleoside monophosphate
synonym: "purine nucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:26388
name: purine 2'-deoxyribonucleoside monophosphate
synonym: "purine 2'-deoxyribonucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26392

[Term]
id: CHEBI:26397
name: purine ribonucleoside monophosphate
synonym: "purine ribonucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26392
is_a: CHEBI:26558

[Term]
id: CHEBI:37020
name: purine ribonucleoside 3'-monophosphate
synonym: "purine ribonucleoside 3'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26397
is_a: CHEBI:26400
is_a: CHEBI:37009

[Term]
id: CHEBI:28931
name: adenosine 3'-monophosphate
alt_id: CHEBI:1333
alt_id: CHEBI:22241
def: "An adenosine 3'-phosphate that has formula C10H14N5O7P." []
synonym: "synadenylic acid" EXACT [ChemIDplus:]
synonym: "3'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-AMP" EXACT [KEGG COMPOUND:]
synonym: "AMP 3'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 3'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "3'-Adenosine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "3'-Adenylic acid" EXACT [KEGG COMPOUND:]
synonym: "Adenosine-3'-monophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNQVTSROQXJCDD-WLZLVAIBDW" EXACT InChIKey [ChEBI:]
xref: Gmelin:905125 "Gmelin Registry Number"
xref: Beilstein:54478 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01367 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-21-9 "CAS Registry Number"
xref: ChemIDplus:84-21-9 "CAS Registry Number"
is_a: CHEBI:37097
is_a: CHEBI:37020

[Term]
id: CHEBI:28072
name: guanosine 3'-monophosphate
alt_id: CHEBI:5567
alt_id: CHEBI:24447
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" EXACT [KEGG COMPOUND:]
synonym: "3'-GMP" EXACT [KEGG COMPOUND:]
synonym: "3'-Guanylic acid" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 3'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Gp" EXACT [KEGG COMPOUND:]
synonym: "GUANOSINE-3'-MONOPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19-20H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDPUTNZENXVHJC-RRSMAADQDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:117-68-0 "CAS Registry Number"
xref: Gmelin:909702 "Gmelin Registry Number"
xref: Beilstein:59480 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06193 "KEGG COMPOUND"
xref: MSDchem:3GP "MSDchem"
is_a: CHEBI:37120
is_a: CHEBI:37020

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XALREVCCJXUVAL-WFKSYZEWDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24843
is_a: CHEBI:37020

[Term]
id: CHEBI:37021
name: purine ribonucleoside 5'-monophosphate
synonym: "purine ribonucleoside 5'-monophosphates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:37021
relationship: has_functional_parent CHEBI:16027

[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:7408
alt_id: CHEBI:12661
alt_id: CHEBI:21864
def: "A N(6)-dimethylallyladenosine 5'-monophosphate that has formula C15H22N5O7P." []
synonym: "N(6)-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-(delta2-Isopentenyl)-adenosine 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "N(6)-(dimethylallyl)adenosine 5'-phosphate" EXACT [UniProt:]
synonym: "N6-(delta(2)-isopentenyl)adenosine 5'-monophosphate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16,23-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUISZFLWBAPRBR-PDUTYODCDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04713 "KEGG COMPOUND"
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:24449
alt_id: CHEBI:24450
def: "A guanosine 5'-phosphate that has formula C10H14N5O8P." []
synonym: "5'-GMP" EXACT [ChemIDplus:]
synonym: "5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-guanylic acid" RELATED [MSDchem:]
synonym: "Guanosine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "GMP" EXACT [KEGG COMPOUND:]
synonym: "Guanylic acid" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 5'-monophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19-20H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQFCJASXJCIDSX-RRSMAADQDM" EXACT InChIKey [ChEBI:]
xref: MSDchem:GrF10 "MSDchem"
xref: MSDchem:5GPrF10 "MSDchem"
xref: KEGG COMPOUND:85-32-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00144 "KEGG COMPOUND"
xref: ChemIDplus:85-32-5 "CAS Registry Number"
is_a: CHEBI:37121
is_a: CHEBI:37021


[Term]
id: CHEBI:17825
name: 7-methylguanosine 5'-phosphate
alt_id: CHEBI:2275
alt_id: CHEBI:12259
alt_id: CHEBI:20795
synonym: "7-methylguanosine 5'-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "7-methyl-5'-guanylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Methylguanosine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "7-methylguanosine 5'-phosphate" EXACT [UniProt:]
synonym: "C11H17N5O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(COP(O)(O)=O)O[C@@]([H])(n2c[n+](C)c3c2nc(N)[nH]c3=O)C([H])(O)[C@@]1([H])O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H17N5O8P/h14,20-21H,12H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOKQNZVJJXPUQA-BWGBXTNCDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03998 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17345


[Term]
id: CHEBI:50324
name: GMP residue
alt_id: CHEBI:50304
alt_id: CHEBI:42613
synonym: "5'-guanylic acid residue" EXACT [ChEBI:]
synonym: "-G-" EXACT [CBN:]
synonym: "GUANOSINE-5'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "C10H12N5O7P" RELATED FORMULA [ChEBI:]
xref: MSDchem:G25 "MSDchem"
is_a: CHEBI:50299
relationship: is_substituent_group_from CHEBI:17345

[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
relationship: is_substituent_group_from CHEBI:17345

[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
relationship: is_substituent_group_from CHEBI:17345

[Term]
id: CHEBI:17202
name: IMP
alt_id: CHEBI:43418
alt_id: CHEBI:13372
alt_id: CHEBI:5849
alt_id: CHEBI:14457
alt_id: CHEBI:13373
alt_id: CHEBI:19271
alt_id: CHEBI:47501
alt_id: CHEBI:12057
alt_id: CHEBI:43524
alt_id: CHEBI:12063
def: "An inosine phosphate that has formula C10H13N4O8P." []
synonym: "5'-inosinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "IMP" EXACT [KEGG COMPOUND:]
synonym: "5'-Inosine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Inosinic acid" EXACT [KEGG COMPOUND:]
synonym: "Inosine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "5'-Inosinic acid" EXACT [KEGG COMPOUND:]
synonym: "5'-IMP" EXACT [KEGG COMPOUND:]
synonym: "Inosine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "5'-Inosinate" EXACT [KEGG COMPOUND:]
synonym: "Inosine 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-inosine-5'-monophosphate" EXACT [ChEBI:]
synonym: "inosinic acid" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRSZFWQUAKGDAV-QLPHWURPDC" EXACT InChIKey [ChEBI:]
xref: Gmelin:528845 "Gmelin Registry Number"
xref: Beilstein:630517 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00130 "KEGG COMPOUND"
xref: KEGG COMPOUND:131-99-7 "CAS Registry Number"
xref: ChemIDplus:131-99-7 "CAS Registry Number"
xref: MSDchem:IrF10 "MSDchem"
xref: MSDchem:IMPrF10 "MSDchem"
is_a: CHEBI:37021

is_a: CHEBI:24843

[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" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyinosine 5'-diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,17-18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKUSIKGSPSFQAC-UFEZKRMEDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:7397772 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01344 "KEGG COMPOUND"
is_a: CHEBI:37036
relationship: has_functional_parent CHEBI:17202
is_a: CHEBI:23630

[Term]
id: CHEBI:15652
name: 5'-xanthylic acid
alt_id: CHEBI:27328
alt_id: CHEBI:15324
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" EXACT [ChEBI:]
synonym: "XMP" EXACT [UniProt:]
synonym: "(9-D-Ribosylxanthine)-5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Xanthylic acid" EXACT [KEGG COMPOUND:]
synonym: "XMP" EXACT [KEGG COMPOUND:]
synonym: "Xanthosine 5'-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13,19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCTLYFZHFGENCW-AYUDZOPYDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00655 "KEGG COMPOUND"
xref: KEGG COMPOUND:523-98-8 "CAS Registry Number"
is_a: CHEBI:37021
is_a: CHEBI:53012


[Term]
id: CHEBI:17145
name: urate D-ribonucleotide
alt_id: CHEBI:27217
alt_id: CHEBI:15291
alt_id: CHEBI:9886
synonym: "8-oxoxanthosine 5'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWNXQSHHYSTFPH-ORYAPUHODX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03312 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15652

[Term]
id: CHEBI:16027
name: AMP
alt_id: CHEBI:47222
alt_id: CHEBI:40726
alt_id: CHEBI:2356
alt_id: CHEBI:12056
alt_id: CHEBI:13740
alt_id: CHEBI:22245
alt_id: CHEBI:140940
alt_id: CHEBI:40510
alt_id: CHEBI:13736
alt_id: CHEBI:13235
alt_id: CHEBI:22242
alt_id: CHEBI:13234
def: "A purine ribonucleoside 5'-monophosphate that has formula C10H14N5O7P." []
synonym: "5'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine-5'P" EXACT [CBN:]
synonym: "fosfato de adenosina" EXACT INN [WHO MedNet:]
synonym: "ADENOSINE MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "adenosine phosphate" RELATED INN [WHO MedNet:]
synonym: "5'-O-phosphonoadenosine" EXACT [CBN:]
synonym: "adenosine 5'-(dihydrogen phosphate)" EXACT [CBN:]
synonym: "PAdo" EXACT [CBN:]
synonym: "Ado5'P" EXACT [CBN:]
synonym: "adenosini phosphas" EXACT INN [WHO MedNet:]
synonym: "phosphate d'adenosine" EXACT INN [WHO MedNet:]
synonym: "adenosine phosphate" RELATED [ChemIDplus:]
synonym: "AMP" EXACT [KEGG COMPOUND:]
synonym: "Adenylic acid" EXACT [KEGG COMPOUND:]
synonym: "Adenylate" EXACT [KEGG COMPOUND:]
synonym: "5'-Adenosine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "5'-AMP" EXACT [KEGG COMPOUND:]
synonym: "5'-Adenylic acid" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "AMP" EXACT [UniProt:]
synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDMBCSSLTHHNCD-WLZLVAIBDR" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000174 "COMe"
xref: ChemIDplus:61-19-8 "CAS Registry Number"
xref: DrugBank:DB00131 "DrugBank"
xref: Beilstein:54612 "Beilstein Registry Number"
xref: MSDchem:ArF10 "MSDchem"
xref: MSDchem:AMPrF10 "MSDchem"
xref: KEGG COMPOUND:61-19-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00020 "KEGG COMPOUND"
xref: Gmelin:38561 "Gmelin Registry Number"
is_a: CHEBI:37096
is_a: CHEBI:37021

[Term]
id: CHEBI:35483
name: adenosine 5'-monophosphate 1-oxide
synonym: "adenosine 5'-(dihydrogen phosphate) 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMP N1-oxide" EXACT [ChEBI:]
synonym: "C10H14N5O8P" RELATED FORMULA [ChEBI:]
synonym: "Nc1c2ncn([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2ncn1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMCWKNMZNVBUAG-XCKJIEHBDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:59433 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16027

[Term]
id: CHEBI:16771
name: adenosine 5'-phosphoramidate
alt_id: CHEBI:2477
alt_id: CHEBI:22246
alt_id: CHEBI:13737
synonym: "adenosine 5'-(hydrogen phosphoramidate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine 5'-phosphoramidate" EXACT [KEGG COMPOUND:]
synonym: "adenosine 5'-phosphoramidate" EXACT [UniProt:]
synonym: "C10H15N6O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(N)(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H,11-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDEMREUBLBGZBO-CAUZFFRIDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6154-31-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03851 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16027


[Term]
id: CHEBI:28722
name: 3'-dehydro-AMP
alt_id: CHEBI:19852
alt_id: CHEBI:1349
relationship: has_functional_parent CHEBI:16027

[Term]
id: CHEBI:50306
name: AMP residue
synonym: "-A-" EXACT [CBN:]
synonym: "5'-adenylic acid residue" EXACT [ChEBI:]
synonym: "C10H12N5O6P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50299
relationship: is_substituent_group_from CHEBI:16027

[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
relationship: is_substituent_group_from CHEBI:16027

[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
relationship: is_substituent_group_from CHEBI:16027

[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)" EXACT [ChEBI:]
synonym: "(2,3-Dihydroxybenzoyl)adenylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULPVJDOMCRTJSN-NLGYBZPSDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04030 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:57417
is_a: CHEBI:37096
relationship: has_functional_parent CHEBI:16027

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVOIXARBSSLBAS-WLZLVAIBDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04378 "KEGG COMPOUND"
xref: Beilstein:6772810 "Beilstein Registry Number"
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:37649
name: purine ribonucleoside 2'-monophosphate
synonym: "purine ribonucleoside 2'-monophosphates" EXACT [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:39714
alt_id: CHEBI:189225
alt_id: CHEBI:2474
def: "A purine ribonucleoside 2'-monophosphate that has formula C10H14N5O7P." []
synonym: "adenosine 2'-monophosphate" EXACT [ChemIDplus:]
synonym: "2'-adenylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ADENOSINE-2'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "Adenosine 2'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Adenosine-2'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-Adenylic acid" EXACT [KEGG COMPOUND:]
synonym: "C10H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDFHPFSBQFLLSW-WLZLVAIBDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:58366 "Beilstein Registry Number"
xref: Gmelin:1056056 "Gmelin Registry Number"
xref: ChemIDplus:130-49-4 "CAS Registry Number"
xref: MSDchem:2AM "MSDchem"
xref: KEGG COMPOUND:130-49-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00946 "KEGG COMPOUND"
is_a: CHEBI:37649

[Term]
id: CHEBI:37514
name: purine arabinonucleoside monophosphate
synonym: "purine arabinonucleoside monophosphates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26392

[Term]
id: CHEBI:26438
name: pyrimidine nucleoside monophosphate
synonym: "pyrimidine nucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:26434
name: pyrimidine 2'-deoxyribonucleoside monophosphate
synonym: "pyrimidine 2'-deoxyribonucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26438

[Term]
id: CHEBI:26443
name: pyrimidine ribonucleoside monophosphate
synonym: "pyrimidine ribonucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26438
is_a: CHEBI:26558

[Term]
id: CHEBI:37018
name: pyrimidine ribonucleoside 3'-monophosphate
synonym: "pyrimidine ribonucleoside 3'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26443
is_a: CHEBI:26446
is_a: CHEBI:37009

[Term]
id: CHEBI:28895
name: 3'-UMP
alt_id: CHEBI:1361
alt_id: CHEBI:27229
alt_id: CHEBI:556513
alt_id: CHEBI:46259
def: "A pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase." []
synonym: "3'-uridylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine 3'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "3'-UMP" EXACT [KEGG COMPOUND:]
synonym: "Uridine 3'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C9H13N2O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C9H13N2O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOGRQMPFHUHIGU-UUVCVCPKDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:84-53-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01368 "KEGG COMPOUND"
is_a: CHEBI:37018
is_a: CHEBI:27237

[Term]
id: CHEBI:46322
name: 2'-deoxyuridine 3'-monophosphate
alt_id: CHEBI:29135
alt_id: CHEBI:46318
synonym: "2'-deoxyuridine 3'-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-DEOXYURIDINE 3'-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "C9H13N2O8P1" RELATED FORMULA [MSDchem:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXKGKXYIAAKOCT-KGOHLMIXDP" EXACT InChIKey [ChEBI:]
xref: MSDchem:UM3 "MSDchem"
relationship: has_functional_parent CHEBI:28895

[Term]
id: CHEBI:53013
name: cytidine-3'-monophosphate
alt_id: CHEBI:41615
alt_id: CHEBI:41345
alt_id: CHEBI:1335
alt_id: CHEBI:530604
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" EXACT [PDB:]
synonym: "3'-Cytidylic acid" EXACT [ChemIDplus:]
synonym: "3'-cytidylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine 3'-monophosphate" EXACT [ChemIDplus:]
synonym: "Cytidine-3'-Monophosphate" EXACT [DrugBank:]
synonym: "3'-CMP" EXACT [KEGG COMPOUND:]
synonym: "Cytidine 3'-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOOOPKANIPLQPU-KWRCWRNTDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:46971 "Beilstein Registry Number"
xref: DrugBank:DB01961 "DrugBank"
xref: ChemIDplus:84-52-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05822 "KEGG COMPOUND"
xref: KEGG COMPOUND:63-37-6 "CAS Registry Number"
is_a: CHEBI:23518
is_a: CHEBI:37018

[Term]
id: CHEBI:39457
name: pyrimidine ribonucleoside 5'-monophosphate
alt_id: CHEBI:13682
alt_id: CHEBI:37019
alt_id: CHEBI:8677
synonym: "pyrimidine ribonucleoside 5'-phosphate" EXACT [ChEBI:]
synonym: "pyrimidine ribonucleoside 5'-monophosphates" EXACT [ChEBI:]
synonym: "pyrimidine 5'-nucleotide" EXACT [UniProt:]
synonym: "Pyrimidine 5'-nucleotide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03536 "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:7788
alt_id: CHEBI:25723
alt_id: CHEBI:14699
def: "A pyrimidine ribonucleoside 5'-monophosphate that has formula C10H13N2O11P." []
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" EXACT [ChEBI:]
synonym: "Orotidylic acid" EXACT [KEGG COMPOUND:]
synonym: "Orotidine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "orotidine 5'-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16,19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYOBSHFOBAOFBF-LOHNTAHIDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2149-82-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01103 "KEGG COMPOUND"
is_a: CHEBI:39457


[Term]
id: CHEBI:17361
name: CMP
alt_id: CHEBI:3275
alt_id: CHEBI:23520
alt_id: CHEBI:13274
alt_id: CHEBI:217467
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" EXACT [KEGG COMPOUND:]
synonym: "Cytidine-5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "cytidine 5'-monophosphate" EXACT [ChEBI:]
synonym: "cytidylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IERHLVCPSMICTF-KWRCWRNTDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00055 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-52-6 "CAS Registry Number"
is_a: CHEBI:39457

is_a: CHEBI:23521

[Term]
id: CHEBI:50308
name: CMP residue
alt_id: CHEBI:41373
alt_id: CHEBI:41265
synonym: "-C-" EXACT [CBN:]
synonym: "5'-cytidylic acid residue" EXACT [ChEBI:]
synonym: "CYTIDINE-5'-MONOPHOSPHATE" EXACT [MSDchem:]
xref: MSDchem:C25 "MSDchem"
relationship: is_substituent_group_from CHEBI:17361
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
relationship: is_substituent_group_from CHEBI:17361

[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
relationship: is_substituent_group_from CHEBI:17361

[Term]
id: CHEBI:16695
name: UMP
alt_id: CHEBI:13508
alt_id: CHEBI:27231
alt_id: CHEBI:47721
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" EXACT [ChemIDplus:]
synonym: "uridine 5'-phosphate" RELATED [ChemIDplus:]
synonym: "uridine 5'-phosphoric acid" EXACT [ChemIDplus:]
synonym: "uridine 5'-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "pU" EXACT [CBN:]
synonym: "uridylate" EXACT [ChEBI:]
synonym: "UMP" EXACT [KEGG COMPOUND:]
synonym: "Uridylic acid" EXACT [KEGG COMPOUND:]
synonym: "Uridine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Uridine 5'-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "5'Uridylic acid" EXACT [KEGG COMPOUND:]
synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJJCXFVJDGTHFX-UUVCVCPKDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:47486 "Beilstein Registry Number"
xref: Gmelin:310455 "Gmelin Registry Number"
xref: ChemIDplus:58-97-9 "CAS Registry Number"
xref: MSDchem:UrF10 "MSDchem"
xref: KEGG COMPOUND:58-97-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00105 "KEGG COMPOUND"
xref: MSDchem:U5PrF10 "MSDchem"
is_a: CHEBI:27232
is_a: CHEBI:39457


[Term]
id: CHEBI:46470
name: UMP residue
alt_id: CHEBI:46347
synonym: "5'-uridylic acid residue" EXACT [ChEBI:]
synonym: "-U-" EXACT [CBN:]
synonym: "URIDINE-5'-MONOPHOSPHATE" RELATED [MSDchem:]
synonym: "C9H11N2O8P" RELATED FORMULA [ChEBI:]
xref: MSDchem:U25 "MSDchem"
relationship: is_substituent_group_from CHEBI:16695
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
relationship: is_substituent_group_from CHEBI:16695

[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
relationship: is_substituent_group_from CHEBI:16695

[Term]
id: CHEBI:37651
name: pyrimidine ribonucleoside 2'-monophosphate
synonym: "pyrimidine ribonucleoside 2'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:37650
is_a: CHEBI:26443

[Term]
id: CHEBI:28507
name: cytidine 2'-phosphate
alt_id: CHEBI:23516
alt_id: CHEBI:4054
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" EXACT [KEGG COMPOUND:]
synonym: "Cytidine 2'-monophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQUAKORMLHPSLZ-KWRCWRNTDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:50828 "Beilstein Registry Number"
xref: ChemIDplus:85-94-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03104 "KEGG COMPOUND"
xref: KEGG COMPOUND:85-94-9 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQIDPEYTETUCNF-UUVCVCPKDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:50670 "Beilstein Registry Number"
xref: ChemIDplus:131-83-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03031 "KEGG COMPOUND"
xref: MSDchem:U2P "MSDchem"
is_a: CHEBI:37651
is_a: CHEBI:27237

[Term]
id: CHEBI:47930
name: pyrimidine 3'-deoxyribonucleoside monophosphate
synonym: "pyrimidine 3'-deoxyribonucleoside monophosphates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26438

[Term]
id: CHEBI:26558
name: ribonucleoside monophosphate
synonym: "ribonucleoside monophosphates" EXACT [ChEBI:]
is_a: CHEBI:17188

[Term]
id: CHEBI:37010
name: ribonucleoside 5'-monophosphate
alt_id: CHEBI:36996
alt_id: CHEBI:20500
alt_id: CHEBI:1977
alt_id: CHEBI:1976
synonym: "ribonucleoside 5'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:37015
is_a: CHEBI:26558

[Term]
id: CHEBI:24041
name: flavin mononucleotide
relationship: has_role CHEBI:23357
is_a: CHEBI:30527
is_a: CHEBI:36981
is_a: CHEBI:37010

[Term]
id: CHEBI:17621
name: FMN
alt_id: CHEBI:13317
alt_id: CHEBI:21127
alt_id: CHEBI:42587
alt_id: CHEBI:4960
def: "A flavin mononucleotide that has formula C17H21N4O9P." []
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: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-5-O-phosphono-D-ribitol" RELATED [MSDchem:]
synonym: "FLAVIN MONONUCLEOTIDE" EXACT [MSDchem:]
synonym: "FMN" EXACT [KEGG COMPOUND:]
synonym: "Flavin mononucleotide" EXACT [KEGG COMPOUND:]
synonym: "Riboflavin-5-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVTCRASFADXXNN-DDLGOASUDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:146-17-8 "CAS Registry Number"
xref: Gmelin:477717 "Gmelin Registry Number"
xref: Beilstein:68086 "Beilstein Registry Number"
xref: COMe:MOL000043 "COMe"
xref: MSDchem:FMN "MSDchem"
xref: KEGG COMPOUND:C00061 "KEGG COMPOUND"
xref: KEGG COMPOUND:146-17-8 "CAS Registry Number"
is_a: CHEBI:24041

[Term]
id: CHEBI:16048
name: FMNH2
alt_id: CHEBI:8782
alt_id: CHEBI:13318
alt_id: CHEBI:21128
alt_id: CHEBI:15017
alt_id: CHEBI:42517
def: "A flavin mononucleotide that has formula C17H23N4O9P." []
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)" EXACT [ChemIDplus:]
synonym: "FMNH2" EXACT [KEGG COMPOUND:]
synonym: "Reduced FMN" EXACT [KEGG COMPOUND:]
synonym: "flavin mononucleotide (reduced)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20,27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTNIXZGTHTVJBW-YLPNMRMDDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1234695 "Beilstein Registry Number"
xref: ChemIDplus:5666-16-0 "CAS Registry Number"
xref: COMe:MOL000044 "COMe"
xref: KEGG COMPOUND:C01847 "KEGG COMPOUND"
is_a: CHEBI:24041

[Term]
id: CHEBI:50528
name: FMNH(.)
def: "A flavin mononucleotide that has formula C17H22N4O9P." []
synonym: "flavin mononucleotide semiquinone radical" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20,27-28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRMADBXCFSIJKL-YLPNMRMDDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4056977 "Beilstein Registry Number"
is_a: CHEBI:24041

[Term]
id: CHEBI:37009
name: ribonucleoside 3'-monophosphate
alt_id: CHEBI:1356
alt_id: CHEBI:19858
alt_id: CHEBI:36997
alt_id: CHEBI:1351
alt_id: CHEBI:1355
synonym: "ribonucleoside 3'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:37013
is_a: CHEBI:26558

[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:37650
name: ribonucleoside 2'-monophosphate
synonym: "ribonucleoside 2'-monophosphates" EXACT [ChEBI:]
is_a: CHEBI:26558
is_a: CHEBI:53010

[Term]
id: CHEBI:16862
name: nucleoside diphosphate
alt_id: CHEBI:14675
alt_id: CHEBI:13401
alt_id: CHEBI:7652
alt_id: CHEBI:13662
alt_id: CHEBI:7428
alt_id: CHEBI:25606
synonym: "NDP" EXACT [UniProt:]
synonym: "Nucleoside diphosphate" EXACT [KEGG COMPOUND:]
synonym: "NDP" EXACT [KEGG COMPOUND:]
synonym: "nucleoside diphosphates" EXACT [ChEBI:]
synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00454 "KEGG COMPOUND"
is_a: CHEBI:25608


[Term]
id: CHEBI:17955
name: 2'-deoxyribonucleoside diphosphate
alt_id: CHEBI:11396
alt_id: CHEBI:19256
alt_id: CHEBI:838
synonym: "2'-deoxyribonucleoside diphosphates" EXACT [ChEBI:]
synonym: "2'-deoxyribonucleoside diphosphate" EXACT [UniProt:]
synonym: "2'-Deoxyribonucleoside diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O9P2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04232 "KEGG COMPOUND"
is_a: CHEBI:16862

[Term]
id: CHEBI:26387
name: purine 2'-deoxyribonucleoside diphosphate
synonym: "purine 2'-deoxyribonucleoside diphosphates" EXACT [ChEBI:]
is_a: CHEBI:26391
is_a: CHEBI:17955

[Term]
id: CHEBI:37036
name: purine 2'-deoxyribonucleoside 5'-diphosphate
synonym: "purine 2'-deoxyribonucleoside 5'-diphosphates" EXACT [ChEBI:]
is_a: CHEBI:26387
is_a: CHEBI:26390
is_a: CHEBI:16350

[Term]
id: CHEBI:16174
name: dADP
alt_id: CHEBI:41890
alt_id: CHEBI:19235
alt_id: CHEBI:14067
alt_id: CHEBI:10489
def: "A 2'-deoxyadenosine 5'-phosphate that has formula C10H15N5O9P2." []
synonym: "2'-deoxyadenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-DEOXYADENOSINE-5'-DIPHOSPHATE" EXACT [MSDchem:]
synonym: "2'-deoxyadenosine 5'-diphosphate" EXACT [ChEBI:]
synonym: "deoxyadenosine diphosphate" EXACT [ChEBI:]
synonym: "dADP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyadenosine 5'-diphosphate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,20H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAEAPNUQQAICNR-JYFMPOOJDF" EXACT InChIKey [ChEBI:]
xref: MSDchem:DAT "MSDchem"
xref: KEGG COMPOUND:C00206 "KEGG COMPOUND"
is_a: CHEBI:37036

is_a: CHEBI:19237

[Term]
id: CHEBI:28862
name: dGDP
alt_id: CHEBI:10495
alt_id: CHEBI:19245
def: "A purine 2'-deoxyribonucleoside 5'-diphosphate that has formula C10H15N5O10P2." []
synonym: "2'-deoxyguanosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dGDP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine 5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "deoxyguanosine diphosphate" EXACT [ChEBI:]
synonym: "2'-deoxyguanosine 5'-diphosphate" RELATED [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18-19,21H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIKGWCTVFSRMJU-GEFGQAHPDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00361 "KEGG COMPOUND"
is_a: CHEBI:37036
relationship: is_conjugate_acid_of CHEBI:58595
is_a: CHEBI:23625

[Term]
id: CHEBI:40508
name: 2',3'-dideoxyadenosine 5'-diphosphate
is_a: CHEBI:23612
is_a: CHEBI:37036

[Term]
id: CHEBI:26433
name: pyrimidine 2'-deoxyribonucleoside diphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside diphosphates" EXACT [ChEBI:]
is_a: CHEBI:26437
is_a: CHEBI:17955

[Term]
id: CHEBI:37037
name: pyrimidine 2'-deoxyribonucleoside 5'-diphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-diphosphates" EXACT [ChEBI:]
is_a: CHEBI:26436
is_a: CHEBI:26433
is_a: CHEBI:16350

[Term]
id: CHEBI:28850
name: dUDP
alt_id: CHEBI:19262
alt_id: CHEBI:10531
def: "A deoxyuridine phosphate that has formula C9H14N2O11P2." []
synonym: "2'-deoxyuridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxyuridine 5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "dUDP" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1/f/h10,15-16,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHWZTVCCBMIIKE-YNYPHBNNDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01346 "KEGG COMPOUND"
is_a: CHEBI:37037
is_a: CHEBI:23641

[Term]
id: CHEBI:28846
name: dCDP
alt_id: CHEBI:49966
alt_id: CHEBI:10492
alt_id: CHEBI:19241
def: "A 2'-deoxycytidine phosphate that has formula C9H15N3O10P2." []
synonym: "D-1beta-Ribofuranosylcytosine diphosphate" EXACT [ChemIDplus:]
synonym: "2'-deoxycytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxycytidine diphosphate" EXACT [KEGG COMPOUND:]
synonym: "dCDP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxycytidine 5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "deoxycytidine diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16,18H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTDHDKPUHBLBTL-FWEDYNSQDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:800-73-7 "CAS Registry Number"
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:20611
alt_id: CHEBI:2096
alt_id: CHEBI:12144
def: "A 2'-deoxycytidine phosphate that has formula C10H17N3O10P2." []
synonym: "5-methyldeoxycytidine diphosphate" EXACT [UniProt:]
synonym: "2'-deoxy-5-methylcytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyldeoxycytidine diphosphate" EXACT [ChEBI:]
synonym: "5-Methyldeoxycytidine diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17,19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHFOWZBOBJJZAP-YJSRKTGEDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04187 "KEGG COMPOUND"
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" EXACT [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)" EXACT [ChEBI:]
synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,20H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQKDPSTWKKMBPM-JEQDPZHBDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11038 "KEGG COMPOUND"
xref: Beilstein:64127 "Beilstein Registry Number"
is_a: CHEBI:37037
relationship: has_functional_parent CHEBI:17239

[Term]
id: CHEBI:26391
name: purine nucleoside diphosphate
synonym: "purine nucleoside diphosphates" EXACT [ChEBI:]
is_a: CHEBI:16862

[Term]
id: CHEBI:26396
name: purine ribonucleoside diphosphate
synonym: "purine ribonucleoside diphosphates" EXACT [ChEBI:]
is_a: CHEBI:26391
is_a: CHEBI:17668

[Term]
id: CHEBI:37038
name: purine ribonucleoside 5'-diphosphate
synonym: "purine ribonucleoside 5'-diphosphates" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "GDP" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 5'-diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19-20,22H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGWNDRXFNXRZMB-MQAFQYDCDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00035 "KEGG COMPOUND"
xref: KEGG COMPOUND:146-91-8 "CAS Registry Number"
is_a: CHEBI:37121
is_a: CHEBI:37038


[Term]
id: CHEBI:38309
name: GDP-beta-S
def: "A nucleoside diphosphate analogue that has formula C10H15N5O10P2S." []
synonym: "Guanyl-5'-yl thiophosphate" EXACT [ChemIDplus:]
synonym: "Gdp(beta-S)" EXACT [ChemIDplus:]
synonym: "Guanosine 5'-O-(2-thiodiphosphate)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19,21-22H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QJXJXBXFIOTYHB-SYNWAUFBDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71376-97-1 "CAS Registry Number"
is_a: CHEBI:38310
relationship: has_functional_parent CHEBI:17552

[Term]
id: CHEBI:17808
name: IDP
alt_id: CHEBI:5848
alt_id: CHEBI:13371
alt_id: CHEBI:19270
alt_id: CHEBI:43252
def: "A purine ribonucleoside 5'-diphosphate that has formula C10H14N4O11P2." []
synonym: "inosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inosine 5'-pyrophosphate" EXACT [ChemIDplus:]
synonym: "IDP" EXACT [KEGG COMPOUND:]
synonym: "Inosine 5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inosine diphosphate" EXACT [KEGG COMPOUND:]
synonym: "IDP" EXACT [UniProt:]
synonym: "2'-inosine-5'-diphosphate" EXACT [ChEBI:]
synonym: "INOSINE-5'-DIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18-19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPXZQMKKFWMMGK-WIQGIWFRDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86-04-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00104 "KEGG COMPOUND"
xref: KEGG COMPOUND:86-04-4 "CAS Registry Number"
xref: MSDchem:IDP "MSDchem"
is_a: CHEBI:37038

is_a: CHEBI:24843

[Term]
id: CHEBI:16761
name: ADP
alt_id: CHEBI:13222
alt_id: CHEBI:2342
alt_id: CHEBI:22244
alt_id: CHEBI:40553
alt_id: CHEBI:114275
def: "A purine ribonucleoside 5'-diphosphate that has formula C10H15N5O10P2." []
synonym: "adenosine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-adenylphosphoric acid" EXACT [ChemIDplus:]
synonym: "H3adp" EXACT [IUPAC:]
synonym: "ADP" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "ADENOSINE-5'-DIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,21H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTWYTFMLZFPYCI-PMDNFNIXDW" EXACT InChIKey [ChEBI:]
xref: Gmelin:88452 "Gmelin Registry Number"
xref: Beilstein:67722 "Beilstein Registry Number"
xref: DrugBank:DB03431 "DrugBank"
xref: COMe:MOL000173 "COMe"
xref: KEGG COMPOUND:C00008 "KEGG COMPOUND"
xref: KEGG COMPOUND:20398-34-9 "CAS Registry Number"
xref: ChemIDplus:58-64-0 "CAS Registry Number"
xref: MSDchem:ADP "MSDchem"
is_a: CHEBI:37096
is_a: CHEBI:37038

[Term]
id: CHEBI:15346
name: coenzyme A
alt_id: CHEBI:23355
alt_id: CHEBI:13298
alt_id: CHEBI:13294
alt_id: CHEBI:156115
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. It is a universal carrier of acyl groups, notable for its role in the synthesis and oxidation of fatty acids and the oxidation of pyruvate in the citric (tricarboxylic) acid cycle." []
synonym: "HSCoA" EXACT [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" EXACT [ChEBI:]
synonym: "3'-phosphoadenosine-(5')diphospho(4')pantatheine" EXACT [ChEBI:]
synonym: "Coenzym A" EXACT [ChEBI:]
synonym: "CoASH" EXACT [ChEBI:]
synonym: "CoA" EXACT [UniProt:]
synonym: "COENZYME A" EXACT [MSDchem:]
synonym: "Koenzym A" EXACT [ChEBI:]
synonym: "CoA" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "CoA-SH" EXACT [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)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-24,33-34,36,38H,22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGJOEKWQDUBAIZ-AUAMJRQIDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:77809 "Beilstein Registry Number"
xref: ChemIDplus:85-61-0 "CAS Registry Number"
xref: ChEMBL:7310833 "PubMed citation"
xref: MSDchem:COA "MSDchem"
xref: KEGG COMPOUND:C00010 "KEGG COMPOUND"
xref: KEGG COMPOUND:85-61-0 "CAS Registry Number"
xref: MSDchem:COZ "MSDchem"
relationship: has_functional_parent CHEBI:16761
is_a: CHEBI:37240
relationship: is_conjugate_acid_of CHEBI:57287
relationship: has_role CHEBI:23354

[Term]
id: CHEBI:15483
name: 3-hydroxy-3-(4-methylpent-3-en-1-yl)glutaryl-CoA
alt_id: CHEBI:1521
alt_id: CHEBI:11810
alt_id: CHEBI:11811
alt_id: CHEBI:20040
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,41,48-49,51,53H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATTJZXQHBIJXLV-FMHFVAALDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04675 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
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: "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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26-27,33,39-40,42,44H,25H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTYOQGRJFJAKNA-HZYROUIXDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00083 "KEGG COMPOUND"
xref: KEGG COMPOUND:524-14-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15346
relationship: is_conjugate_acid_of CHEBI:57384
is_a: CHEBI:25136

[Term]
id: CHEBI:15465
name: (R)-methylmalonyl-CoA
alt_id: CHEBI:10976
alt_id: CHEBI:313
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" EXACT [MSDchem:]
synonym: "(R)-methylmalonyl-CoA" EXACT [UniProt:]
synonym: "(R)-2-Methyl-3-oxopropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(R)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Methyl-3-oxopropionyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(R)-3-Oxo-2-methylpropanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,37,40-41,43,45H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-DELJCQDWDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:MCA "MSDchem"
xref: KEGG COMPOUND:C01213 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: is_conjugate_acid_of CHEBI:57326
is_a: CHEBI:16625

[Term]
id: CHEBI:15466
name: (S)-methylmalonyl-CoA
alt_id: CHEBI:18742
alt_id: CHEBI:384
alt_id: CHEBI:43874
alt_id: CHEBI:11068
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Methyl-3-oxopropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(S)-Methylmalonyl-coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-oxo-2-methylpropanoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,37,40-41,43,45H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZFOKIKEPGUZEN-CLYNACFRDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00683 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346
relationship: is_conjugate_acid_of CHEBI:57327
is_a: CHEBI:16625

[Term]
id: CHEBI:29119
name: (2-trans,4-cis)-deca-2,4-dienoyl-CoA
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-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FASAKYLWSRDQOH-LFQXNCRBDF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:1373
name: 3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carbonyl-CoA
relationship: has_functional_parent CHEBI:15346
is_a: CHEBI:46969

[Term]
id: CHEBI:28202
name: [hydroxy(phenyl)methyl]succinyl-CoA
alt_id: CHEBI:285
alt_id: CHEBI:18835
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: "(Hydroxymethylphenyl)succinyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,41,48-49,51,53H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVSQFPLMOLPRDU-DBDXPNIJDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09819 "KEGG COMPOUND"
xref: ChEBI:c0343 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:27874
name: 3-hydroxy-3-methylbutyl-CoA
alt_id: CHEBI:20072
alt_id: CHEBI:1544
synonym: "3-hydroxy-3-methylbutyl coenzyme A" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxyisopentyl coenzyme A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WARAAVQLBVQAKL-ZPUOUCSUDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05997 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:37439
name: 3-isopropenylpimeloyl-CoA
alt_id: CHEBI:20091
alt_id: CHEBI:29481
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" EXACT [UM-BBD:]
synonym: "3-Isopropenylpimelyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "C31H50N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C31H52N7O17P3S/c1-6-7-8-19(18(2)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/h16-17,19-20,24-26,30,41-42H,2,6-15H2,1,3-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26+,30-/m1/s1/f/h33-34,44-45,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVDLLDLJOHKHFW-WDOTYWAQDM" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0686 "UM-BBD compID"
xref: KEGG COMPOUND:C11936 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28188
name: 3-methylbut-3-enoyl-CoA
alt_id: CHEBI:20120
alt_id: CHEBI:1589
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-Methyl-vinylacetyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39-40,42,44H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBMJJWIKMZYESJ-ZMMOAUCADJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03466 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28168
name: 6-oxocyclohex-1-ene-1-carbonyl-CoA
alt_id: CHEBI:20737
alt_id: CHEBI:2206
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-Ketoxycyclohex-1-ene-1-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,42-43,45,47H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFOMSXVUILWRSA-FZLCGISXDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09821 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:27979
name: all-cis-icosa-8,11,14-trienoyl-CoA
alt_id: CHEBI:2300
alt_id: CHEBI:20806
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: "8,11,14-Icosatrienoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(8Z,11Z,14Z)-Icosatrienoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "8,11,14-Eicosatrienoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h43-44,54-55,57,59H,42H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJWJALRUNNZIBB-KXOHLZCADQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03595 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:27388
name: benzoylacetyl-CoA
alt_id: CHEBI:22732
alt_id: CHEBI:3037
synonym: "Benzoyl acetyl-CoenzymeA" EXACT [UM-BBD:]
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: "Benzoyl acetyl coenzyme A" EXACT [KEGG COMPOUND:]
synonym: "Benzoyl acetyl-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)CC(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33,44-45,47,49H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHDPIYICCBKNNJ-NWTFFERCDT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0268 "UM-BBD compID"
xref: KEGG COMPOUND:C07118 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28882
name: 2-benzoylsuccinyl-CoA
alt_id: CHEBI:3042
alt_id: CHEBI:22734
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35,41,48-49,51,53H,33H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGNPJINSCKFITG-QQBBVFPSDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09820 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[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:22954
name: butanoyl-CoA
is_a: CHEBI:15346

[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:23218
name: choloyl-CoAs
is_a: CHEBI:15346

[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:13296
alt_id: CHEBI:20880
alt_id: CHEBI:3772
is_a: CHEBI:15346

[Term]
id: CHEBI:28443
name: cyclohexa-1,4-diene-1-carbonyl-CoA
alt_id: CHEBI:4004
alt_id: CHEBI:23459
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" EXACT [UM-BBD:]
synonym: "Cyclohex-1,4-dienecarbonyl-CoA" EXACT [UM-BBD:]
synonym: "Cyclohex-1,4-diene-1-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,41-42,44,46H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBFPJXYSCWCOLU-RVXHXRGRDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09810 "KEGG COMPOUND"
xref: ChEBI:c0214 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28005
name: cyclohex-1-ene-1-carbonyl-CoA
alt_id: CHEBI:23461
alt_id: CHEBI:4005
synonym: "Cyclohex-1-enecarbonyl-CoA" EXACT [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-carbonyl-CoA" EXACT [UM-BBD:]
synonym: "Cyclohex-1-enecarboxyl-CoA" EXACT [UM-BBD:]
synonym: "Cyclohex-1-ene-1-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,41-42,44,46H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTTZSBMCHSFQSJ-RVXHXRGRDC" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0215 "UM-BBD compID"
xref: KEGG COMPOUND:C09811 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:27610
name: cyclohexa-2,5-diene-1-carbonyl-CoA
alt_id: CHEBI:4006
alt_id: CHEBI:23462
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" EXACT [UM-BBD:]
synonym: "Cyclohex-2,5-diene-1-carbonyl-CoA" EXACT [UM-BBD:]
synonym: "Cyclohex-2,5-dienecarboxyl-CoA" EXACT [UM-BBD:]
synonym: "Cyclohex-2,5-diene-1-carboxyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,41-42,44,46H,29H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHVYLQATKJQWLV-RVXHXRGRDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09809 "KEGG COMPOUND"
xref: ChEBI:c0213 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:23608
name: 3,4,4-trimethylhepta-2,5-dienyl-CoA
synonym: "delta2,5-3,4,4-trimethylpimelyl-CoA" EXACT [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: "Delta(2,5)-3,4,4-trimethylpimeloyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,40,46-47,49,51H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEQKKPDRDCEPQL-UACJGMJGDX" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0412 "UM-BBD compID"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:15468
name: 3'-dephospho-CoA
alt_id: CHEBI:41614
alt_id: CHEBI:23642
alt_id: CHEBI:14124
alt_id: CHEBI:4436
alt_id: CHEBI:11793
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-24,34,36H,22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDTSHFARGAKYJN-SZFLODLPDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00882 "KEGG COMPOUND"
is_a: CHEBI:37096
relationship: is_conjugate_acid_of CHEBI:57328
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:23869
name: dodecenoyl-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:15511
name: trans-feruloyl-CoA
alt_id: CHEBI:24033
alt_id: CHEBI:12881
alt_id: CHEBI:5047
synonym: "trans-4-hydroxy-3-methoxycinnamoyl-CoA" EXACT [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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,45-46,48,50H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBXZVJQQDAJGSO-XFQUCJGBDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00406 "KEGG COMPOUND"
relationship: has_functional_parent 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:27855
name: L-erythro-3-methylmalyl-CoA
alt_id: CHEBI:6330
alt_id: CHEBI:21284
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,39,42-43,45,47H,27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTENCPQKSBPYCM-CLMCJBFCDF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:28334
name: malonamoyl-CoA
alt_id: CHEBI:25129
alt_id: CHEBI:6659
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,25-26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRWKKOAUSKOTIG-ZYWZSQPZDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06625 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:25894
name: pentanoyl-CoAs
is_a: CHEBI:15346

[Term]
id: CHEBI:28964
name: phenoxyacetyl-CoA
alt_id: CHEBI:8076
alt_id: CHEBI:25971
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-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBPBPUFWNOBPMN-WXBBAMDSDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02577 "KEGG COMPOUND"
relationship: has_functional_parent 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:11806
alt_id: CHEBI:20036
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 [UniProt:]
synonym: "3-Hydroxy-2-methylpropanoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-2-methylpropionyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,39-40,42,44H,26H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWEOGFZEFHPUAM-HKXQKFSVDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04047 "KEGG COMPOUND"
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:19683
alt_id: CHEBI:6882
alt_id: CHEBI:14604
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" EXACT [ChEBI:]
synonym: "2-methylmalonyl-CoA" EXACT [ChEBI:]
synonym: "methylmalonyl coenzyme A" EXACT [ChEBI:]
synonym: "2-Methylmalonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Methylmalonyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "Methylmalonyl coemzyme A" EXACT [KEGG COMPOUND:]
synonym: "C25H40N7O19P3S" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:1264-45-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02557 "KEGG COMPOUND"
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:26900
name: tetradecenoyl-CoA
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:27009
name: tinapoyl-CoA
is_a: CHEBI:15346

[Term]
id: CHEBI:28706
name: trans-hex-2-enoyl-CoA
alt_id: CHEBI:10726
alt_id: CHEBI:27076
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" EXACT [ChEBI:]
synonym: "(2E)-Hexenoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,40-41,43,45H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OINXHIBNZUUIMR-HHWCNFJEDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05271 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:27537
name: trans-oct-2-enoyl-CoA
alt_id: CHEBI:27078
alt_id: CHEBI:10732
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: "trans-2-octenoyl-coenzyme A" EXACT [ChEBI:]
synonym: "trans-Oct-2-enoyl-CoA" EXACT [KEGG COMPOUND:]
synonym: "(2E)-Octenoyl-CoA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,42-43,45,47H,30H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPSDNAXXKWVYIY-BERZTVQQDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05276 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15346

[Term]
id: CHEBI:16960
name: 5-deoxy-D-ribofuranos-5-yl-ADP
alt_id: CHEBI:13231
alt_id: CHEBI:20850
alt_id: CHEBI:2351
alt_id: CHEBI:32889
synonym: "adenosine 5'-(trihydrogen diphosphate), P'-5-ester with D-ribose" EXACT [ChemIDplus:]
synonym: "D-ribofuranose, 5-5'-ester with adenosine 5'-(trihydrogen pyrophosphate)" EXACT [ChemIDplus:]
synonym: "ADP-ribose" EXACT [UniProt:]
synonym: "ADP-riboses" EXACT [ChEBI:]
synonym: "ADPribose" EXACT [KEGG COMPOUND:]
synonym: "ADPribose" EXACT [ChEBI:]
synonym: "ribose adenosinediphosphate" EXACT [DrugBank:]
synonym: "adenosine diphosphate ribose" EXACT [ChemIDplus:]
synonym: "adenosine 5'-pyrophosphate, 5'-5-ester with D-ribofuranose" EXACT [ChemIDplus:]
synonym: "ADP-Rib" EXACT [ChEBI:]
synonym: "AdoPPRib" EXACT [ChEBI:]
synonym: "(Rib5)ppA" EXACT [ChEBI:]
synonym: "adenosine 5'-[3-(D-ribofuranos-5-O-yl) dihydrogen diphosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 5'-diphosphoribose" EXACT [ChemIDplus:]
synonym: "A5'pp5Rib" EXACT [ChEBI:]
synonym: "5-(adenosine 5'-pyrophosphoryl)-D-ribose" EXACT [ChemIDplus:]
synonym: "ADP ribose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRNWOUGRCWSEMX-YLUHPNGPDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1236193 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00301 "KEGG COMPOUND"
xref: ChemIDplus:20762-30-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16761


[Term]
id: CHEBI:40752
name: 5-deoxy-beta-D-ribos-5-yl-ADP
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRNWOUGRCWSEMX-JKNRETCNDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16960

[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" EXACT [MSDchem:]
synonym: "adenosine 5'-diphosphate (hydroxymethyl)pyrrolidinediol" EXACT [ChEBI:]
synonym: "adenosine 5'-(3-{[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl} dihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H24N6O12P2" RELATED FORMULA [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26,28H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDQDTBCXPOIQGT-SRXLMFHVDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:7260839 "Beilstein Registry Number"
xref: MSDchem:A1R "MSDchem"
is_a: CHEBI:37038
is_a: CHEBI:46776

[Term]
id: CHEBI:26437
name: pyrimidine nucleoside diphosphate
synonym: "pyrimidine nucleoside diphosphates" EXACT [ChEBI:]
is_a: CHEBI:16862

[Term]
id: CHEBI:26442
name: pyrimidine ribonucleoside diphosphate
synonym: "pyrimidine ribonucleoside diphosphates" EXACT [ChEBI:]
is_a: CHEBI:26437
is_a: CHEBI:17668

[Term]
id: CHEBI:37039
name: pyrimidine ribonucleoside 5'-diphosphate
synonym: "pyrimidine ribonucleoside 5'-diphosphates" EXACT [ChEBI:]
is_a: CHEBI:26442
is_a: CHEBI:26446
is_a: CHEBI:37075

[Term]
id: CHEBI:17239
name: CDP
alt_id: CHEBI:457141
alt_id: CHEBI:13254
alt_id: CHEBI:23519
alt_id: CHEBI:3260
alt_id: CHEBI:41451
def: "A pyrimidine ribonucleoside 5'-diphosphate that has formula C9H15N3O11P2." []
synonym: "5'-CDP" EXACT [ChemIDplus:]
synonym: "cytidine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine 5'-diphosphoric acid" EXACT [ChemIDplus:]
synonym: "Cytidine, 5'-(trihydrogen pyrophosphate)" EXACT [ChemIDplus:]
synonym: "Cytidine 5'-pyrophosphate" EXACT [ChemIDplus:]
synonym: "Cytidine diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Cytidine 5'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "CDP" EXACT [KEGG COMPOUND:]
synonym: "CYTIDINE-5'-DIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17,19H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWIADYZPOWUWEW-ZEDMQSEKDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63-38-7 "CAS Registry Number"
xref: KEGG COMPOUND:63-38-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00112 "KEGG COMPOUND"
xref: MSDchem:CDF "MSDchem"
is_a: CHEBI:37039

is_a: CHEBI:23521

[Term]
id: CHEBI:17659
name: UDP
alt_id: CHEBI:13445
alt_id: CHEBI:9802
alt_id: CHEBI:27230
alt_id: CHEBI:317096
def: "A pyrimidine ribonucleoside 5'-diphosphate that has formula C9H14N2O12P2." []
synonym: "uridine 5'-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Uridine diphosphate" EXACT [ChemIDplus:]
synonym: "Uridine 5'-diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,16-17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCCTYIAWTASOJW-VQFUTFDADZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58-98-0 "CAS Registry Number"
xref: Beilstein:64707 "Beilstein Registry Number"
xref: KEGG GLYCAN:G10619 "KEGG GLYCAN"
xref: KEGG COMPOUND:C00015 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-98-0 "CAS Registry Number"
is_a: CHEBI:27232
is_a: CHEBI:37039


[Term]
id: CHEBI:17668
name: ribonucleoside diphosphate
alt_id: CHEBI:8845
alt_id: CHEBI:15046
alt_id: CHEBI:26557
synonym: "ribonucleoside diphosphates" EXACT [ChEBI:]
synonym: "Ribonucleoside diphosphate" EXACT [KEGG COMPOUND:]
synonym: "ribonucleoside diphosphate" EXACT [UniProt:]
synonym: "C5H11O10P2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03723 "KEGG COMPOUND"
is_a: CHEBI:16862

[Term]
id: CHEBI:17326
name: nucleoside triphosphate
alt_id: CHEBI:14677
alt_id: CHEBI:13411
alt_id: CHEBI:7442
alt_id: CHEBI:25610
alt_id: CHEBI:7655
synonym: "NTP" EXACT [UniProt:]
synonym: "NTP" EXACT [KEGG COMPOUND:]
synonym: "nucleoside triphosphates" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00201 "KEGG COMPOUND"
is_a: CHEBI:25608


[Term]
id: CHEBI:16516
name: 2'-deoxyribonucleoside triphosphate
alt_id: CHEBI:839
alt_id: CHEBI:19258
alt_id: CHEBI:11397
synonym: "2'-deoxyribonucleoside triphosphates" EXACT [ChEBI:]
synonym: "2'-Deoxyribonucleoside triphosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-deoxyribonucleoside triphosphate" EXACT [UniProt:]
synonym: "C5H12O12P3R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C04283 "KEGG COMPOUND"
is_a: CHEBI:17326

[Term]
id: CHEBI:26435
name: pyrimidine deoxyribonucleoside triphosphate
synonym: "pyrimidine deoxyribonucleoside triphosphates" EXACT [ChEBI:]
is_a: CHEBI:26439
is_a: CHEBI:16516

[Term]
id: CHEBI:37043
name: pyrimidine 2'-deoxyribonucleoside 5'-triphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-triphosphates" EXACT [ChEBI:]
is_a: CHEBI:26435
is_a: CHEBI:26436
is_a: CHEBI:16381

[Term]
id: CHEBI:17625
name: dUTP
alt_id: CHEBI:470155
alt_id: CHEBI:14095
alt_id: CHEBI:19264
alt_id: CHEBI:10533
def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C9H15N2O14P3." []
synonym: "2'-deoxyuridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dUTP" EXACT [UniProt:]
synonym: "deoxyuridine triphosphate" EXACT [ChEBI:]
synonym: "2'-deoxyuridine 5'-triphosphate" EXACT [ChEBI:]
synonym: "dUTP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyuridine 5'-triphosphate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,15-16,18,20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHCYMLUZIRLXAA-KMOJLAMBDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00460 "KEGG COMPOUND"
is_a: CHEBI:37043

is_a: CHEBI:23641

[Term]
id: CHEBI:16311
name: dCTP
alt_id: CHEBI:14072
alt_id: CHEBI:19243
alt_id: CHEBI:10494
def: "A pyrimidine 2'-deoxyribonucleoside 5'-triphosphate that has formula C9H16N3O13P3." []
synonym: "2'-deoxycytidine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dCTP" EXACT [UniProt:]
synonym: "2'-Deoxycytidine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "dCTP" EXACT [KEGG COMPOUND:]
synonym: "Deoxycytidine triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15-16,18,20H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGWHQCVHVJXOKC-LCKPOGBRDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2056-98-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00458 "KEGG COMPOUND"
is_a: CHEBI:37092
is_a: CHEBI:37043


[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" EXACT [ChEBI:]
synonym: "2'-Deoxy-5-hydroxymethylcytidine-5'-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,20,22H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLHNIFPAUZVLLA-FYRJRQOADY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11039 "KEGG COMPOUND"
is_a: CHEBI:37043
relationship: has_functional_parent CHEBI:17677

[Term]
id: CHEBI:26389
name: purine deoxyribonucleoside triphosphate
synonym: "purine deoxyribonucleoside triphosphates" EXACT [ChEBI:]
is_a: CHEBI:26393
is_a: CHEBI:16516

[Term]
id: CHEBI:37042
name: purine 2'-deoxyribonucleoside 5'-triphosphate
synonym: "purine 2'-deoxyribonucleoside 5'-triphosphates" EXACT [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:42290
alt_id: CHEBI:317889
alt_id: CHEBI:14069
alt_id: CHEBI:10491
def: "A purine 2'-deoxyribonucleoside 5'-triphosphate that has formula C10H16N5O12P3." []
synonym: "2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyadenosine 5'-triphosphate" EXACT [ChEBI:]
synonym: "dATP" EXACT [UniProt:]
synonym: "2'-Deoxyadenosine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxyadenosine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxyadenosine triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,20,22H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUYVUBYJARFZHO-NMFACBEJDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1927-31-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00131 "KEGG COMPOUND"
is_a: CHEBI:37042
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 that has formula C10H16N5O13P3." []
synonym: "2'-deoxyguanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxyguanosine 5'-triphosphate" EXACT [ChEBI:]
synonym: "Deoxyguanosine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "dGTP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyguanosine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Deoxyguanosine triphosphate" EXACT [KEGG COMPOUND:]
synonym: "dGTP" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18-19,21,23H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAAZLUGHYHWQIW-IJDFLEDQDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2564-35-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00286 "KEGG COMPOUND"
is_a: CHEBI:37042

is_a: CHEBI:23625

[Term]
id: CHEBI:28807
name: 2'-deoxyinosine-5'-triphosphate
alt_id: CHEBI:10499
alt_id: CHEBI:19251
def: "A deoxyinosine phosphate compound having a triphosphate group at the 5'-position." []
synonym: "2'-deoxyinosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Deoxyinosine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "dITP" EXACT [KEGG COMPOUND:]
synonym: "2'-Deoxyinosine-5'-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,17-18,20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFJPAQSLHAGEBL-DSLMCSEZDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:7401361 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01345 "KEGG COMPOUND"
is_a: CHEBI:37042
is_a: CHEBI:23630

[Term]
id: CHEBI:17972
name: ribonucleoside triphosphate
alt_id: CHEBI:15047
alt_id: CHEBI:8846
alt_id: CHEBI:26559
synonym: "ribonucleoside triphosphates" EXACT [ChEBI:]
synonym: "ribonucleoside triphosphate" EXACT [UniProt:]
synonym: "Ribonucleoside triphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O13P3R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03802 "KEGG COMPOUND"
is_a: CHEBI:17326

[Term]
id: CHEBI:26398
name: purine ribonucleoside triphosphate
synonym: "purine ribonucleoside triphosphates" EXACT [ChEBI:]
is_a: CHEBI:26393
is_a: CHEBI:17972

[Term]
id: CHEBI:37045
name: purine ribonucleoside 5'-triphosphate
synonym: "purine ribonucleoside 5'-triphosphates" EXACT [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:21996
alt_id: CHEBI:7873
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36,38H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARWCWVFBZSAGRB-FMJNBIIWDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04307 "KEGG COMPOUND"
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
alt_id: CHEBI:439757
def: "A purine ribonucleoside 5'-triphosphate that has formula C20H27N10O16P3." []
synonym: "Diadenosine triphosphate" EXACT [ChemIDplus:]
synonym: "P(1),P(3)-bis(5'-adenosyl)  trihydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine(3)triphosphate adenosine" EXACT [ChemIDplus:]
synonym: "A(5')p3(5')A" EXACT [CBN:]
synonym: "Ap3A" EXACT [ChemIDplus:]
synonym: "adenosine(5')triphospho(5')adenosine" EXACT [CBN:]
synonym: "P1,P3-Bis(5'-adenosyl) triphosphate" EXACT [KEGG COMPOUND:]
synonym: "ApppA" EXACT [KEGG COMPOUND:]
synonym: "P(1),P(3)-bis(5'-adenosyl) triphosphate" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,37,39H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCICUPZZLIQAPA-MXSAYJJQDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56432-02-1 "CAS Registry Number"
xref: Beilstein:603878 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06197 "KEGG COMPOUND"
is_a: CHEBI:37096
is_a: CHEBI:37045
relationship: is_conjugate_acid_of CHEBI:58529

[Term]
id: CHEBI:16039
name: ITP
alt_id: CHEBI:13374
alt_id: CHEBI:5851
alt_id: CHEBI:19272
def: "An inosine phosphate that has formula C10H15N4O14P3." []
synonym: "inosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ITP" EXACT [UniProt:]
synonym: "Inosine triphosphate" EXACT [KEGG COMPOUND:]
synonym: "ITP" EXACT [KEGG COMPOUND:]
synonym: "Inosine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inosine tripolyphosphate" EXACT [KEGG COMPOUND:]
synonym: "2'-inosine-5'-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18-19,21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAEJPQIATWHALX-YQFSJRADDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:132-06-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00081 "KEGG COMPOUND"
is_a: CHEBI:37045

is_a: CHEBI:24843

[Term]
id: CHEBI:17851
name: m(7)G(5')pppAm
alt_id: CHEBI:25101
alt_id: CHEBI:10591
alt_id: CHEBI:14545
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:114264
alt_id: CHEBI:22249
alt_id: CHEBI:40938
alt_id: CHEBI:10789
alt_id: CHEBI:10841
alt_id: CHEBI:13236
alt_id: CHEBI:2359
def: "A purine ribonucleoside 5'-triphosphate that has formula C10H16N5O13P3." []
synonym: "H4atp" EXACT [IUPAC:]
synonym: "adenosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Adenosine triphosphate" EXACT [ChemIDplus:]
synonym: "ADENOSINE-5'-TRIPHOSPHATE" EXACT [MSDchem:]
synonym: "ATP" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5'-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,21,23H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKHQWZAMYRWXGA-FJYXAIENDD" EXACT InChIKey [ChEBI:]
xref: Gmelin:34857 "Gmelin Registry Number"
xref: DrugBank:DB00171 "DrugBank"
xref: Patent:US3079379 "Patent"
xref: Beilstein:73010 "Beilstein Registry Number"
xref: ChemIDplus:56-65-5 "CAS Registry Number"
xref: MSDchem:ATP "MSDchem"
xref: KEGG COMPOUND:C00002 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-65-5 "CAS Registry Number"
is_a: CHEBI:37096
is_a: CHEBI:37045
relationship: is_conjugate_acid_of CHEBI:30616
relationship: has_role CHEBI:50733
relationship: is_conjugate_acid_of CHEBI:57299

[Term]
id: CHEBI:27782
name: 3'-dehydro-ATP
alt_id: CHEBI:1350
alt_id: CHEBI:19853
relationship: has_functional_parent CHEBI:15422

[Term]
id: CHEBI:27575
name: adenosine 5'-[gamma-thio]triphosphate
alt_id: CHEBI:34527
alt_id: CHEBI:2476
alt_id: CHEBI:40964
alt_id: CHEBI:40663
alt_id: CHEBI:22243
def: "A nucleoside triphosphate analogue that has formula C10H16N5O12P3S." []
synonym: "Adenosine 5'-O-(3-thiotriphosphate)" EXACT [ChemIDplus:]
synonym: "Adenosine 5'-(3-thio)triphosphate" EXACT [ChemIDplus:]
synonym: "(gamma-S)ATP" EXACT [ChemIDplus:]
synonym: "gamma-Thio-ATP" EXACT [ChemIDplus:]
synonym: "ATP-gammaS" EXACT [ChEBI:]
synonym: "5'-O-(hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ATP-gamma-S" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5-O-(3-thiotriphophate)" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 5'-(gamma-thio)triphosphate" EXACT [KEGG COMPOUND:]
synonym: "PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20,22-23H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLTUCYMLOPLUHL-YTXNILBYDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35094-46-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04380 "KEGG COMPOUND"
xref: MSDchem:ATG "MSDchem"
xref: MSDchem:AGS "MSDchem"
relationship: has_functional_parent CHEBI:15422
is_a: CHEBI:37413

[Term]
id: CHEBI:50104
name: TNP-ATP
synonym: "2',3'-O-(2,4,6-trinitro-cyclohexadienylidine)adenosine 5'-triphosphate" EXACT [ChemIDplus:]
synonym: "2',3'-O-(2,4,6-trinitrophenyl)-ATP" EXACT [ChEBI:]
synonym: "2',3'-O-(2,4,6-trinitrophenyl)adenosine 5'-triphosphate" EXACT [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=C3N(=O)=O)N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,34,36H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSFVPALDDWRTFF-SKUIVJBTDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:9747873 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15422
relationship: has_functional_parent CHEBI:46149
relationship: is_conjugate_acid_of CHEBI:50105

[Term]
id: CHEBI:26444
name: pyrimidine ribonucleoside triphosphate
synonym: "pyrimidine ribonucleoside triphosphates" EXACT [ChEBI:]
is_a: CHEBI:26439
is_a: CHEBI:17972

[Term]
id: CHEBI:37044
name: pyrimidine ribonucleoside 5'-triphosphate
synonym: "pyrimidine ribonucleoside 5'-triphosphates" EXACT [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:472711
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" EXACT [ChemIDplus:]
synonym: "H4ctp" EXACT [ChEBI:]
synonym: "CTP" EXACT [KEGG COMPOUND:]
synonym: "Cytidine triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Cytidine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "CYTIDINE-5'-TRIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17,19,21H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCDQPRRSZKQHHS-QQNIOMGSDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:71190 "Beilstein Registry Number"
xref: Gmelin:723598 "Gmelin Registry Number"
xref: ChemIDplus:65-47-4 "CAS Registry Number"
xref: KEGG COMPOUND:65-47-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00063 "KEGG COMPOUND"
xref: MSDchem:CTP "MSDchem"
is_a: CHEBI:37044
relationship: is_conjugate_acid_of CHEBI:37563

is_a: CHEBI:23521

[Term]
id: CHEBI:15713
name: UTP
alt_id: CHEBI:27233
alt_id: CHEBI:13510
alt_id: CHEBI:316457
alt_id: CHEBI:9850
def: "A pyrimidine ribonucleoside 5'-triphosphate that has formula C9H15N2O15P3." []
synonym: "H4utp" EXACT [ChEBI:]
synonym: "uridine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-UTP" EXACT [ChemIDplus:]
synonym: "uridine 5'-triphosphoric acid" EXACT [ChemIDplus:]
synonym: "Uridine 5'-triphosphate" EXACT [KEGG COMPOUND:]
synonym: "Uridine triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10,16-17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGAVKCOVUIYSFO-SJPHOBGWDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:307896 "Gmelin Registry Number"
xref: Beilstein:71520 "Beilstein Registry Number"
xref: ChemIDplus:63-39-8 "CAS Registry Number"
xref: KEGG COMPOUND:63-39-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00075 "KEGG COMPOUND"
is_a: CHEBI:37044
is_a: CHEBI:27232
relationship: is_conjugate_acid_of CHEBI:46398


[Term]
id: CHEBI:27985
name: formamidopyrimidine nucleoside triphosphate
alt_id: CHEBI:5144
alt_id: CHEBI:24080
is_a: CHEBI:37044

[Term]
id: CHEBI:26393
name: purine nucleoside triphosphate
synonym: "purine nucleoside triphosphates" EXACT [ChEBI:]
is_a: CHEBI:17326

[Term]
id: CHEBI:26439
name: pyrimidine nucleoside triphosphate
synonym: "pyrimidine nucleoside triphosphates" EXACT [ChEBI:]
is_a: CHEBI:17326

[Term]
id: CHEBI:36976
name: nucleotide
alt_id: CHEBI:13663
alt_id: CHEBI:13215
alt_id: CHEBI:7656
def: "A nucleotide is a nucleoside phosphate. It is composed of a nucleobase, a sugar moiety and one to three phosphate groups." []
synonym: "nucleotides" EXACT [ChEBI:]
synonym: "a nucleotide" EXACT [UniProt:]
synonym: "Nucleotide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00215 "KEGG COMPOUND"
is_a: CHEBI:25608

[Term]
id: CHEBI:26971
name: thionucleotide
synonym: "thionucleotides" EXACT [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:26395
name: purine nucleotide
synonym: "purine nucleotides" EXACT [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:26401

[Term]
id: CHEBI:26390
name: purine 2'-deoxyribonucleotide
synonym: "purine 2'-deoxyribonucleotides" EXACT [ChEBI:]
is_a: CHEBI:26395
is_a: CHEBI:19260

[Term]
id: CHEBI:37065
name: purine 2'-deoxyribonucleoside 5'-tetraphosphate
synonym: "purine 2'-deoxyribonucleoside 5'-tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37064
is_a: CHEBI:26390
is_a: CHEBI:37073

[Term]
id: CHEBI:26400
name: purine ribonucleotide
synonym: "purine ribonucleotides" EXACT [ChEBI:]
is_a: CHEBI:26395
is_a: CHEBI:26561

[Term]
id: CHEBI:37067
name: purine ribonucleoside 5'-tetraphosphate
synonym: "purine ribonucleoside 5'-tetraphosphates" EXACT [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:585030
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 [UniProt:]
synonym: "Adenosine 5'-tetraphosphate" EXACT [KEGG COMPOUND:]
synonym: "Adenosine tetraphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18-19,21,23,25H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWMWAMFHUSTZTA-PCGUBYITDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03483 "KEGG COMPOUND"
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:317856
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" EXACT [CBN:]
synonym: "bis(5'-adenylyl) diphosphate" EXACT [CBN:]
synonym: "A(5')p4(5')A" EXACT [CBN:]
synonym: "P1,P4-Bis(5'-adenosyl) tetraphosphate" EXACT [KEGG COMPOUND:]
synonym: "AppppA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,37,39,41H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOAHKNVSNCMZGQ-WKHGSIGPDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01260 "KEGG COMPOUND"
is_a: CHEBI:37096
is_a: CHEBI:37067


[Term]
id: CHEBI:15883
name: P(1),P(4)-bis(5'-guanosyl) tetraphosphate
alt_id: CHEBI:12730
alt_id: CHEBI:12727
alt_id: CHEBI:585019
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" EXACT [CBN:]
synonym: "(ppG)2" EXACT [CBN:]
synonym: "GP4G" EXACT [ChemIDplus:]
synonym: "bis(guanylyl) diphosphate" EXACT [CBN:]
synonym: "guanosine(5')tetraphospho(5')guanosine" EXACT [CBN:]
synonym: "Diguanosine tetraphosphate" EXACT [ChemIDplus:]
synonym: "P1,P4-bis(5'-guanosyl) tetraphosphate" EXACT [ChEBI:]
synonym: "P1,P4-Bis(5'-guanosyl) tetraphosphate" EXACT [KEGG COMPOUND:]
synonym: "Bis(5'-guanosyl) tetraphosphate" EXACT [KEGG COMPOUND:]
synonym: "GppppG" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,37,39,41,43H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLGWXCQXRSSQPO-NIBPGHIFDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4130-19-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01261 "KEGG COMPOUND"
is_a: CHEBI:37121
is_a: CHEBI:37067


[Term]
id: CHEBI:28505
name: inosine 5'-tetraphosphate
alt_id: CHEBI:5928
alt_id: CHEBI:24842
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" EXACT [KEGG COMPOUND:]
synonym: "XppppX" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-26,37,39,41,43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNTZPNDMKHCLNV-FJKJTSFJDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04392 "KEGG COMPOUND"
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: "adenosine(5')tetraphospho(5')guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "A(5')p4(5')G" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28,36,38,40,42H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJXJAXXRDJWRCR-IRZJERNTDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:7564565 "Beilstein Registry Number"
is_a: CHEBI:37067
is_a: CHEBI:37096
is_a: CHEBI:37121

[Term]
id: CHEBI:36982
name: cyclic purine nucleotide
synonym: "cyclic purine nucleotides" EXACT [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" EXACT [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:40469
alt_id: CHEBI:823
def: "A 2',3'-cyclic purine nucleotide that has formula C10H12N5O6P." []
synonym: "adenosine cyclic 2',3'-(hydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "adenosine 2',3'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [MSDchem:]
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" EXACT [MSDchem:]
synonym: "2',3'-Cyclic AMP" EXACT [KEGG COMPOUND:]
synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMYWVDDIPVNLME-BJEHYBLCDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:55095 "Beilstein Registry Number"
xref: ChemIDplus:634-01-5 "CAS Registry Number"
xref: MSDchem:ACK "MSDchem"
xref: KEGG COMPOUND:C02353 "KEGG COMPOUND"
is_a: CHEBI:19217

[Term]
id: CHEBI:28181
name: 2',3'-cyclic GMP
alt_id: CHEBI:19214
alt_id: CHEBI:825
is_a: CHEBI:19217

[Term]
id: CHEBI:19834
name: 3',5'-cyclic purine nucleotide
synonym: "3',5'-cyclic purine nucleotides" EXACT [ChEBI:]
is_a: CHEBI:18375
is_a: CHEBI:36982

[Term]
id: CHEBI:17489
name: 3',5'-cyclic AMP
alt_id: CHEBI:264739
alt_id: CHEBI:19827
alt_id: CHEBI:41588
alt_id: CHEBI:1325
alt_id: CHEBI:11673
def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O6P." []
synonym: "adenosine 3',5'-cyclic monophosphate" EXACT [NIST Chemistry WebBook:]
synonym: "adenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [MSDchem:]
synonym: "ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE" EXACT [MSDchem:]
synonym: "3',5'-Cyclic AMP" EXACT [KEGG COMPOUND:]
synonym: "Cyclic adenylic acid" EXACT [KEGG COMPOUND:]
synonym: "Cyclic AMP" EXACT [KEGG COMPOUND:]
synonym: "cAMP" EXACT [KEGG COMPOUND:]
synonym: "Adenosine 3',5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "3',5'-cyclic AMP" EXACT [UniProt:]
synonym: "C10H12N5O6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVOMOUWHDPKRLL-BJEHYBLCDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:52645 "Beilstein Registry Number"
xref: ChemIDplus:60-92-4 "CAS Registry Number"
xref: DrugBank:DB02527 "DrugBank"
xref: NIST Chemistry WebBook:60-92-4 "CAS Registry Number"
xref: MSDchem:CMP "MSDchem"
xref: KEGG COMPOUND:60-92-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00575 "KEGG COMPOUND"

is_a: CHEBI:19834

[Term]
id: CHEBI:50095
name: bucladesine
alt_id: CHEBI:542681
synonym: "bucladesina" EXACT INN [ChemIDplus:]
synonym: "3',5'-cyclic AMP dibutyrate" EXACT [ChemIDplus:]
synonym: "dibutyryladenosine 3',5'-cyclic monophosphate" EXACT [ChemIDplus:]
synonym: "dibutyryl cyclic AMP" EXACT [ChemIDplus:]
synonym: "bucladesinum" EXACT 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" EXACT [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryladenosine 3',5'-monophosphate" EXACT [ChemIDplus:]
synonym: "dibutyryl cAMP" EXACT [ChemIDplus:]
synonym: "dibutyryl cyclic 3',5'-adenylic acid" EXACT [ChemIDplus:]
synonym: "dibutyryl-3',5'-AMP" EXACT [ChemIDplus:]
synonym: "N(6),2'-O-dibutyryl cAMP" EXACT [ChemIDplus:]
synonym: "N(6),2'-O-dibutyryl cyclic AMP" EXACT [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl cyclic 3',5'-AMP" EXACT [ChemIDplus:]
synonym: "dibutyryl adenosine 3',5'-cyclic phosphate" EXACT [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl cAMP" EXACT [ChemIDplus:]
synonym: "bucladesine" RELATED INN [ChemIDplus:]
synonym: "dibutyryl adenosine 3',5'-monophosphate" EXACT [ChemIDplus:]
synonym: "dibutyryl cyclic adenosine 3',5'-monophosphate" EXACT [ChemIDplus:]
synonym: "dibutyryladenosine cyclic monophosphate" EXACT [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl adenosine 3',5'-cyclic monophosphate" EXACT [ChemIDplus:]
synonym: "dibutyryl 3',5'-cyclic AMP" EXACT [ChemIDplus:]
synonym: "N(6),O(2')-dibutyryl-3',5'-cyclic AMP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJGYSWNGNKCJSB-NOICQAOIDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:362-74-3 "CAS Registry Number"
xref: Beilstein:871714 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17489

[Term]
id: CHEBI:28074
name: 3',5'-cyclic dAMP
alt_id: CHEBI:19831
alt_id: CHEBI:1329
def: "A 3',5'-cyclic purine nucleotide that has formula C10H12N5O5P." []
synonym: "3',5'-cyclic deoxyadenylic acid" EXACT [ChemIDplus:]
synonym: "2'-deoxyadenosine cyclic 3',5'-(hydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "3',5'-cyclic-2'-dAMP" EXACT [ChemIDplus:]
synonym: "2'-deoxyadenosine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-deoxy cyclic AMP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKMZAENVDZADSW-KCAXCPBODL" EXACT InChIKey [ChEBI:]
xref: Beilstein:627988 "Beilstein Registry Number"
xref: ChemIDplus:1157-33-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00968 "KEGG COMPOUND"
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:488479
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" EXACT [ChemIDplus:]
synonym: "3',5'-Cyclic GMP" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 3',5'-cyclic monophosphate" RELATED [KEGG COMPOUND:]
synonym: "Guanosine 3',5'-cyclic phosphate" EXACT [KEGG COMPOUND:]
synonym: "Cyclic GMP" EXACT [KEGG COMPOUND:]
synonym: "cGMP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOOGRGPOEVQQDX-OXRAPFEBDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7665-99-8 "CAS Registry Number"
xref: KEGG COMPOUND:7665-99-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00942 "KEGG COMPOUND"
is_a: CHEBI:19834

[Term]
id: CHEBI:27541
name: 3',5'-cyclic IMP
alt_id: CHEBI:1328
alt_id: CHEBI:19830
def: "A 3',5'-cyclic purine nucleotide that has formula C10H11N4O7P." []
synonym: "inosine cyclic 3',5'-(hydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "cyclic IMP" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMJWGQPYNRPLGA-UWUBZZMDDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:629329 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00943 "KEGG COMPOUND"
xref: ChemIDplus:3545-76-4 "CAS Registry Number"
is_a: CHEBI:19834

[Term]
id: CHEBI:47037
name: cyclic purine dinucleotide
synonym: "cyclic purine dinucleotides" EXACT [ChEBI:]
synonym: "cyclic purine dinucleotide" EXACT [ChEBI:]
is_a: CHEBI:36982

[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" EXACT [ChEBI:]
synonym: "bis(3',5')-cyclic diguanylic acid" EXACT [ChemIDplus:]
synonym: "c-(GpGp)" EXACT [ChemIDplus:]
synonym: "guanylyl-(3'->5')-3'-guanylic acid, cyclic 3'->5'''-nucleotide" EXACT [ChemIDplus:]
synonym: "cyclic diguanylic acid" EXACT [ChemIDplus:]
synonym: "cyclic-bis(3',5')diguanylic acid" EXACT [ChemIDplus:]
synonym: "3',5'-cyclic di-GMP" EXACT [ChEBI:]
synonym: "cyclic-bis(3'->5') dimeric GMP" EXACT [IUBMB:]
synonym: "bis-(3'-5')-cyclic dimeric guanosine monophosphate" EXACT [ChEBI:]
synonym: "cyclic di-3',5'-guanylic acid" EXACT [UniProt:]
synonym: "cGpGp" EXACT [ChemIDplus:]
synonym: "cyclic di-GMP" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,35,37H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKFDLKSEZWEFGL-QGCQUEQCDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61093-23-0 "CAS Registry Number"
xref: Beilstein:9696190 "Beilstein Registry Number"
is_a: CHEBI:47037

[Term]
id: CHEBI:26441
name: pyrimidine nucleotide
synonym: "pyrimidine nucleotides" EXACT [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:39447

[Term]
id: CHEBI:26436
name: pyrimidine 2'-deoxyribonucleotide
synonym: "pyrimidine 2'-deoxyribonucleotides" EXACT [ChEBI:]
is_a: CHEBI:26441
is_a: CHEBI:19260

[Term]
id: CHEBI:37069
name: pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphate
synonym: "pyrimidine 2'-deoxyribonucleoside 5'-tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37061
is_a: CHEBI:26436
is_a: CHEBI:37073

[Term]
id: CHEBI:26446
name: pyrimidine ribonucleotide
synonym: "pyrimidine ribonucleotides" EXACT [ChEBI:]
is_a: CHEBI:26441
is_a: CHEBI:26561

[Term]
id: CHEBI:37068
name: pyrimidine ribonucleoside 5'-tetraphosphate
synonym: "pyrimidine ribonucleoside 5'-tetraphosphates" EXACT [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
alt_id: CHEBI:470168
def: "A pyrimidine ribonucleoside 5'-tetraphosphate compound having 5'-uridinyl residues at the P(1)- and P(4)-positions." []
synonym: "Diquafosol" EXACT INN [ChemIDplus:]
synonym: "P1,P4-Bis(5'-uridyl) tetrahydrogen tetraphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20,31,33,35,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMLMACJWHPHKGR-ZUIONAGFDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59985-21-6 "CAS Registry Number"
xref: Beilstein:10232670 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06198 "KEGG COMPOUND"
is_a: CHEBI:37068
is_a: CHEBI:27232
relationship: has_role CHEBI:53142

[Term]
id: CHEBI:36983
name: cyclic pyrimidine nucleotide
synonym: "cyclic pyrimidine nucleotides" EXACT [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" EXACT [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
is_a: CHEBI:19218

[Term]
id: CHEBI:28637
name: 2',3'-cyclic UMP
alt_id: CHEBI:826
alt_id: CHEBI:19215
is_a: CHEBI:19218

[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" EXACT [ChEBI:]
is_a: CHEBI:18375
is_a: CHEBI:36983

[Term]
id: CHEBI:17065
name: 3',5'-cyclic CMP
alt_id: CHEBI:11674
alt_id: CHEBI:217466
alt_id: CHEBI:19828
alt_id: CHEBI:1326
def: "A 3',5'-cyclic pyrimidine nucleotide that has formula C9H12N3O7P." []
synonym: "Cyclic cmp" EXACT [ChemIDplus:]
synonym: "cytidine 3',5'-(hydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytidine, cyclic 3',5'-(hydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "3',5'-cyclic CMP" EXACT [UniProt:]
synonym: "cCMP" EXACT [ChEBI:]
synonym: "3',5'-Cyclic CMP" EXACT [KEGG COMPOUND:]
synonym: "Cytidine 3',5'-cyclic monophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCPTXJJVVDAEMW-YTHAMAEFDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3616-08-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00941 "KEGG COMPOUND"
xref: KEGG COMPOUND:3616-08-8 "CAS Registry Number"
is_a: CHEBI:19835

[Term]
id: CHEBI:53143
name: pyrimidine 5'-deoxyribonucleotide
def: "A 5'-deoxyribonucleotide compound having a pyrimidine-derived nucleobase." []
synonym: "pyrimidine 5'-deoxyribonucleotides" EXACT [ChEBI:]
is_a: CHEBI:26441
is_a: CHEBI:53144

[Term]
id: CHEBI:26561
name: ribonucleotide
synonym: "ribonucleotides" EXACT [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:26562

[Term]
id: CHEBI:24367
name: glycinamide ribonucleotide
synonym: "glycinamide ribonucleotides" EXACT [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:1982
alt_id: CHEBI:12635
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" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-N-formylglycinamide" EXACT [KEGG COMPOUND:]
synonym: "N-Formyl-GAR" EXACT [KEGG COMPOUND:]
synonym: "N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDXLUNDMVKSKHO-HIFQRVDHDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04376 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58426
is_a: CHEBI:24367

[Term]
id: CHEBI:37013
name: ribonucleoside 3'-phosphate
synonym: "ribonucleoside 3'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:16492
is_a: CHEBI:26561

[Term]
id: CHEBI:37015
name: ribonucleoside 5'-phosphate
synonym: "ribonucleoside 5'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:16701
is_a: CHEBI:26561

[Term]
id: CHEBI:37075
name: ribonucleoside 5'-diphosphate
synonym: "ribonucleoside 5'-diphosphates" EXACT [ChEBI:]
is_a: CHEBI:37015

[Term]
id: CHEBI:37076
name: ribonucleoside 5'-triphosphate
synonym: "ribonucleoside 5'-triphosphates" EXACT [ChEBI:]
is_a: CHEBI:37015

[Term]
id: CHEBI:37077
name: ribonucleoside 5'-tetraphosphate
synonym: "ribonucleoside 5'-tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37015

[Term]
id: CHEBI:36980
name: pyridine nucleotide
synonym: "pyridine nucleotides" EXACT [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:26421

[Term]
id: CHEBI:25534
name: nicotinic acid nucleotide
synonym: "nicotinic acid nucleotides" EXACT [ChEBI:]
is_a: CHEBI:36980

[Term]
id: CHEBI:37008
name: nicotinic acid mononucleotide
synonym: "nicotinic acid mononucleotides" EXACT [ChEBI:]
is_a: CHEBI:25534

[Term]
id: CHEBI:15763
name: nicotinic acid D-ribonucleotide
alt_id: CHEBI:12398
alt_id: CHEBI:14651
alt_id: CHEBI:25532
alt_id: CHEBI:7561
alt_id: CHEBI:14652
def: "A nicotinic acid mononucleotide that has formula C11H15NO9P." []
synonym: "3-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nicotinate D-ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "beta-Nicotinate D-ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "Nicotinate ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "Nicotinic acid ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "C11H15NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[n+]2cccc(c2)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H15NO9P/h15,17-18H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOUIQRNQJGXQDC-LMAWZDIIDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01185 "KEGG COMPOUND"
is_a: CHEBI:37008


[Term]
id: CHEBI:37584
name: nicotinic acid dinucleotide
synonym: "nicotinic acid dinucleotides" EXACT [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:14104
alt_id: CHEBI:14103
alt_id: CHEBI:23567
def: "A nicotinic acid dinucleotide that has formula C21H27N6O15P2." []
synonym: "Deamido-NAD" EXACT [KEGG COMPOUND:]
synonym: "Deamino-NAD+" EXACT [KEGG COMPOUND:]
synonym: "Deamido-NAD+" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H27N6O15P2/h32,34,36H,22H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SENPVEZBRZQVST-SPTDBKOLDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00857 "KEGG COMPOUND"
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: "A NAD(P)(+) that has formula C21H28N7O14P2." []
synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] dihydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nadide" EXACT [KEGG COMPOUND:]
synonym: "DPN" RELATED [KEGG COMPOUND:]
synonym: "NAD" RELATED [KEGG COMPOUND:]
synonym: "Nicotinamide adenine dinucleotide" EXACT [KEGG COMPOUND:]
synonym: "NAD+" EXACT [KEGG COMPOUND:]
synonym: "Diphosphopyridine nucleotide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H28N7O14P2/h34,36H,22-23H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAWFJGJZGIEFAR-VUJXZLNGDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4120619 "Beilstein Registry Number"
xref: Gmelin:544242 "Gmelin Registry Number"
xref: COMe:MOL000026 "COMe"
xref: ChemIDplus:53-84-9 "CAS Registry Number"
xref: KEGG COMPOUND:53-84-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00003 "KEGG COMPOUND"
is_a: CHEBI:13390
is_a: CHEBI:13389
relationship: is_conjugate_acid_of CHEBI:44215
relationship: has_functional_parent CHEBI:18304


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32,36H,22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SENPVEZBRZQVST-RHQUEDCVDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3865990 "Beilstein Registry Number"
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" EXACT [MSDchem:]
synonym: "adenosine 5'-{3-[1-(3-carbamoylpyridinio)-1,4-anhydro-D-ribitol-5-yl] hydrogen diphosphate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "nadide" EXACT [ChemIDplus:]
synonym: "DPN" RELATED [ChemIDplus:]
synonym: "coenzyme I" EXACT [ChemIDplus:]
synonym: "codehydrogenase I" EXACT [ChemIDplus:]
synonym: "diphosphopyridine nucleotide" EXACT [ChemIDplus:]
synonym: "cozymase I" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36H,22-23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAWFJGJZGIEFAR-GLKVDMMMDQ" EXACT InChIKey [ChEBI:]
xref: MSDchem:NAD "MSDchem"
xref: ChemIDplus:3584133 "Beilstein Registry Number"
xref: Gmelin:684343 "Gmelin Registry Number"
xref: ChemIDplus:53-84-9 "CAS Registry Number"
xref: MSDchem:NAH "MSDchem"
relationship: has_functional_parent CHEBI:14105
is_a: CHEBI:13389
relationship: is_conjugate_base_of CHEBI:15846

[Term]
id: CHEBI:25527
name: nicotinamide nucleotide
synonym: "nicotinamide nucleotides" EXACT [ChEBI:]
is_a: CHEBI:36980

[Term]
id: CHEBI:37007
name: nicotinamide dinucleotide
synonym: "nicotinamide dinucleotides" EXACT [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
relationship: has_role CHEBI:23354

[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" EXACT [CBN:]
is_a: CHEBI:25524

[Term]
id: CHEBI:18009
name: NADP(+)
alt_id: CHEBI:21903
alt_id: CHEBI:7424
alt_id: CHEBI:13398
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" EXACT [CBN:]
synonym: "beta-nicotinamide adenine dinucleotide phosphate" EXACT [ChEBI:]
synonym: "Nicotinamide adenine dinucleotide phosphate" EXACT [KEGG COMPOUND:]
synonym: "beta-Nicotinamide adenine dinucleotide phosphate" EXACT [KEGG COMPOUND:]
synonym: "NADP" RELATED [KEGG COMPOUND:]
synonym: "Triphosphopyridine nucleotide" EXACT [KEGG COMPOUND:]
synonym: "NADP+" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJLXINKUBYWONI-UWZPXYDUDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3645734 "Beilstein Registry Number"
xref: COMe:MOL000029 "COMe"
xref: KEGG COMPOUND:C00006 "KEGG COMPOUND"
xref: KEGG COMPOUND:53-59-8 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:44409
is_a: CHEBI:13390

is_a: CHEBI:25523

[Term]
id: CHEBI:16474
name: NADPH
alt_id: CHEBI:44286
alt_id: CHEBI:13399
alt_id: CHEBI:175555
alt_id: CHEBI:13400
alt_id: CHEBI:21904
alt_id: CHEBI:7425
def: "A NAD(P)H that has formula C21H30N7O17P3." []
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: "dihydronicotinamide-adenine dinucleotide phosphate" EXACT [ChemIDplus:]
synonym: "reduced nicotinamide-adenine dinucleotide phosphate" EXACT [CBN:]
synonym: "NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" EXACT [MSDchem:]
synonym: "NADPH" EXACT [KEGG COMPOUND:]
synonym: "TPNH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,36,38H,22-23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACFIXJIJDZMPPO-QBZGHSDPDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:77911 "Beilstein Registry Number"
xref: COMe:MOL000028 "COMe"
xref: MSDchem:NDP "MSDchem"
xref: ChemIDplus:53-57-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00005 "KEGG COMPOUND"
is_a: CHEBI:13392

is_a: CHEBI:25523

[Term]
id: CHEBI:26915
name: tetrahydronicotinamide adenine dinucleotide phosphate
synonym: "tetrahydronicotinamide adenine dinucleotide phosphates" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:25523

[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
alt_id: CHEBI:174904
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" EXACT [ChemIDplus:]
synonym: "NAD phosphate" EXACT [ChemIDplus:]
synonym: "codehydrase II" EXACT [ChemIDplus:]
synonym: "codehydrogenase II" EXACT [ChemIDplus:]
synonym: "TPN" RELATED [ChemIDplus:]
synonym: "coenzyme II" EXACT [ChemIDplus:]
synonym: "NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,38H,22-23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJLXINKUBYWONI-ALXPNPFMDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53-59-8 "CAS Registry Number"
xref: Beilstein:3885115 "Beilstein Registry Number"
xref: MSDchem:NAP "MSDchem"
is_a: CHEBI:25523
relationship: is_conjugate_base_of CHEBI:18009

[Term]
id: CHEBI:44234
name: adenosine 5'-(trihydrogen diphosphate) P'-5'-ester with 3-(aminocarbonyl)-4-(1-hydroxy-2-oxo-3-phosphonooxypropyl)-1-beta-D-ribofuranosylpyridinium inner salt
relationship: has_functional_parent CHEBI:44409

[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" EXACT [CBN:]
synonym: "NAD" EXACT [UniProt:]
is_a: CHEBI:25524

[Term]
id: CHEBI:16908
name: NADH
alt_id: CHEBI:13395
alt_id: CHEBI:44216
alt_id: CHEBI:7423
alt_id: CHEBI:21902
alt_id: CHEBI:13396
def: "A NAD(P)H that has formula C21H29N7O14P2." []
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: "1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE" EXACT [MSDchem:]
synonym: "DPNH" EXACT [KEGG COMPOUND:]
synonym: "NADH" EXACT [KEGG COMPOUND:]
synonym: "nicotinamide adenine dinucleotide (reduced)" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34,36H,22-23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOPGDPNILDQYTO-PPYAJIOHDA" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000027 "COMe"
xref: Gmelin:544241 "Gmelin Registry Number"
xref: MSDchem:NAI "MSDchem"
xref: KEGG COMPOUND:C00004 "KEGG COMPOUND"
xref: Beilstein:79324 "Beilstein Registry Number"
is_a: CHEBI:13392
is_a: CHEBI:13389


[Term]
id: CHEBI:44608
name: (4S)-4-(2-propylisonicotinoyl)nicotinamide adenine dinucleotide
relationship: has_functional_parent CHEBI:16908

[Term]
id: CHEBI:26916
name: tetrahydronicotinamide adenine dinucleotide
synonym: "tetrahydronicotinamide adenine dinucleotides" EXACT [ChEBI:]
relationship: has_functional_parent 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)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" EXACT [UniProt:]
synonym: "(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" EXACT [ChEBI:]
synonym: "(6S)-6-beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H32N7O15P2/h27,35,37H,22-23H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDBZKGQRLBFUFQ-NWZQKKQNDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04856 "KEGG COMPOUND"
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:7558
alt_id: CHEBI:25525
is_a: CHEBI:37007

[Term]
id: CHEBI:44264
name: nicotinamide guanine dinucleotide
is_a: CHEBI:37007

[Term]
id: CHEBI:50383
name: nicotinamide mononucleotide
alt_id: CHEBI:37006
alt_id: CHEBI:25528
is_a: CHEBI:25527

[Term]
id: CHEBI:16171
name: NMN zwitterion
alt_id: CHEBI:12397
alt_id: CHEBI:14647
alt_id: CHEBI:13409
alt_id: CHEBI:25522
alt_id: CHEBI:7557
alt_id: CHEBI:10433
alt_id: CHEBI:22850
alt_id: CHEBI:14646
def: "A nicotinamide mononucleotide that has formula C11H15N2O8P." []
synonym: "3-(aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium" EXACT [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" EXACT [ChemIDplus:]
synonym: "Nicotinamide mononucleotide" EXACT [KEGG COMPOUND:]
synonym: "Nicotinamide ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "Nicotinamide nucleotide" EXACT [KEGG COMPOUND:]
synonym: "Nicotinamide D-ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "beta-Nicotinamide D-ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "beta-Nicotinamide ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "beta-Nicotinamide mononucleotide" EXACT [KEGG COMPOUND:]
synonym: "NMN" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAYLJWODMCOQEW-QBBBXWPNDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1094-61-7 "CAS Registry Number"
xref: KEGG COMPOUND:1094-61-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00455 "KEGG COMPOUND"
xref: Beilstein:3570187 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H14N2O8P/h12H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAYLJWODMCOQEW-URNKOMSUDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5153835 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H16N2O8P/h17-18H,12H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAYLJWODMCOQEW-ZOPJTTKNDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:4158043 "Beilstein Registry Number"
is_a: CHEBI:50383
relationship: is_conjugate_acid_of CHEBI:16171

[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" EXACT [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:24040
name: flavin adenine dinucleotide
relationship: has_role CHEBI:23357
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:42388
alt_id: CHEBI:4956
alt_id: CHEBI:21125
def: "A flavin adenine dinucleotide that has formula C27H33N9O15P2." []
synonym: "Riboflavin 5'-adenosine diphosphate" EXACT [ChemIDplus:]
synonym: "Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine" EXACT [ChemIDplus:]
synonym: "Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine" EXACT [ChemIDplus:]
synonym: "adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]" EXACT [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: "FLAVIN-ADENINE DINUCLEOTIDE" EXACT [MSDchem:]
synonym: "FAD" EXACT [KEGG COMPOUND:]
synonym: "Flavin adenine dinucleotide" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWWQXMAJTJZDQX-DMZWQGJRDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1208946 "Beilstein Registry Number"
xref: Gmelin:108834 "Gmelin Registry Number"
xref: ChemIDplus:146-14-5 "CAS Registry Number"
xref: COMe:MOL000039 "COMe"
xref: MSDchem:FAD "MSDchem"
xref: KEGG COMPOUND:C00016 "KEGG COMPOUND"
xref: KEGG COMPOUND:146-14-5 "CAS Registry Number"

is_a: CHEBI:24040

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,44,46,48H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCBOBURWKHIISA-XRQQXZMCDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35719
relationship: has_functional_parent CHEBI:16238

[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: "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: "1,5-dihydro-FAD" EXACT [ChemIDplus:]
synonym: "FADH2" EXACT [KEGG COMPOUND:]
synonym: "flavin adenine dinucleotide (reduced)" EXACT [ChEBI:]
synonym: "DIHYDROFLAVINE-ADENINE DINUCLEOTIDE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPZRHBJKEMOYQH-ATEYKXPMDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1208989 "Beilstein Registry Number"
xref: ChemIDplus:1910-41-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01352 "KEGG COMPOUND"
xref: MSDchem:FDA "MSDchem"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34,44,46H,28H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKQJCLIXDLBMNI-ATEYKXPMDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4112594 "Beilstein Registry Number"
is_a: CHEBI:24040

[Term]
id: CHEBI:19260
name: 2'-deoxyribonucleotide
synonym: "2'-deoxyribonucleotides" EXACT [ChEBI:]
is_a: CHEBI:36976
is_a: CHEBI:47018
is_a: CHEBI:19569

[Term]
id: CHEBI:37014
name: 2'-deoxyribonucleoside 3'-phosphate
synonym: "2'-deoxyribonucleoside 3'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:16492
is_a: CHEBI:19260

[Term]
id: CHEBI:37016
name: 2'-deoxyribonucleoside 5'-phosphate
synonym: "2'-deoxyribonucleoside 5'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:16701
is_a: CHEBI:19260

[Term]
id: CHEBI:16350
name: 2'-deoxyribonucleoside 5'-diphosphate
alt_id: CHEBI:4424
alt_id: CHEBI:14119
alt_id: CHEBI:37071
is_a: CHEBI:37016

[Term]
id: CHEBI:16381
name: 2'-deoxyribonucleoside 5'-triphosphate
alt_id: CHEBI:14121
alt_id: CHEBI:4426
alt_id: CHEBI:37072
synonym: "O[C@H]1C[C@H]([*])O[C@@H]1COP(O)(=O)OP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:37016

[Term]
id: CHEBI:37073
name: 2'-deoxyribonucleoside 5'-tetraphosphate
synonym: "2'-deoxyribonucleoside 5'-tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37016

[Term]
id: CHEBI:26403
name: puromycin 5'-phosphate
synonym: "puromycin 5'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:36976
relationship: has_functional_parent CHEBI:17939

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,30-31H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFKVKJLSMMCPPC-NBLKHASHDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07027 "KEGG COMPOUND"
is_a: CHEBI:26403

[Term]
id: CHEBI:29075
name: mononucleotide
alt_id: CHEBI:6983
alt_id: CHEBI:14616
alt_id: CHEBI:25404
synonym: "mononucleotides" EXACT [ChEBI:]
synonym: "Mononucleotide" EXACT [KEGG COMPOUND:]
synonym: "mononucleotide" EXACT [UniProt:]
synonym: "C5H10O7PR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02171 "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:14673
alt_id: CHEBI:25612
alt_id: CHEBI:7649
synonym: "nucleoside 3'-phosphates" EXACT [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
relationship: has_functional_parent CHEBI:16708

[Term]
id: CHEBI:16612
name: 5'-phosphonucleoside 3'-diphosphate
alt_id: CHEBI:1978
alt_id: CHEBI:20497
alt_id: CHEBI:12066
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" EXACT [ChEBI:]
synonym: "5'-Phosphonucleoside 3'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "a 5'-phosphonucleoside 3'-diphosphate" EXACT [UniProt:]
xref: KEGG COMPOUND:C04292 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18-19,21-22,24H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLQLQMLFCFBXQO-NYBDUMRYDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1201175 "Beilstein Registry Number"
is_a: CHEBI:16612

[Term]
id: CHEBI:16701
name: nucleoside 5'-phosphate
alt_id: CHEBI:7650
alt_id: CHEBI:14674
alt_id: CHEBI:25603
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" EXACT [ChEBI:]
synonym: "Nucleoside 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "nucleoside 5'-phosphate" EXACT [UniProt:]
synonym: "C5H9O6PR2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP(O)(O)=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01117 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:46480
name: 1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)cytosine
relationship: has_functional_parent CHEBI:16040
is_a: CHEBI:29075

[Term]
id: CHEBI:53010
name: nucleoside 2'-phosphate
synonym: "nucleoside 2'-phosphates" EXACT [ChEBI:]
synonym: "Nucleoside 2'-phosphate" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03418 "KEGG COMPOUND"
is_a: CHEBI:29075

[Term]
id: CHEBI:47885
name: dinucleotide
alt_id: CHEBI:4626
alt_id: CHEBI:13207
alt_id: CHEBI:23823
synonym: "dinucleotides" EXACT [ChEBI:]
synonym: "Dinucleotide" EXACT [KEGG COMPOUND:]
synonym: "dinucleotide" EXACT [UniProt:]
synonym: "C10H18O13P2R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01910 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,37H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKDJDUXNKGWGAZ-NZKBMKFYDM" EXACT 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
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" EXACT [CBN:]
synonym: "5'-phosphoguanylyl(3'->5')guanosine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27-28,36-37,39H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEHOHLFQOXAZHX-ACWLQHNQDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:955515 "Beilstein Registry Number"
is_a: CHEBI:48638
relationship: is_conjugate_acid_of CHEBI:58754

[Term]
id: CHEBI:37146
name: molybdopterin dinucleotide
synonym: "molybdopterin dinucleotides" EXACT [ChEBI:]
is_a: CHEBI:47885

[Term]
id: CHEBI:22894
name: bis(molybdopterin guanine dinucleotide)molybdenum
def: "A molybdenum cofactor that has formula C40H44MoN20O26P4S4." []
synonym: "Mo(Dtpp-mGDP)2" EXACT [ChEBI:]
synonym: "bis(molybdopterin guanine dinucleotide)molybdenum cofactor" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C20H26N10O13P2S2.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/f2C20H22N10O13P2S2.Mo/h2*46-47h,25,28-29H,21-22H2;/q2*-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGPUIEVIARDFJO-HTUIUPIRDM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:21437
relationship: has_role CHEBI:25372
is_a: CHEBI:37146

[Term]
id: CHEBI:30404
name: molybdopterin guanine dinucleotide
alt_id: CHEBI:44012
alt_id: CHEBI:45054
alt_id: CHEBI:30406
alt_id: CHEBI:30405
alt_id: CHEBI:25374
alt_id: CHEBI:39830
alt_id: CHEBI:30403
def: "A molybdopterin that has formula C20H26N10O13P2S2." []
synonym: "H2Dtpp-mGDP" EXACT [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: "2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE" EXACT [MSDchem:]
synonym: "MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" EXACT [MSDchem:]
synonym: "dtpp-mGDP" EXACT [COMe:]
synonym: "GUANOSINE-5'-DIPHOSPHATE PTERIN MOIETY OF MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE" EXACT [MSDchem:]
synonym: "C20H26N10O13P2S2" RELATED FORMULA [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,28-29,35,37H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQAGYJCYOLHZDH-FUNUMTFKDB" EXACT InChIKey [ChEBI:]
xref: MSDchem:MGD "MSDchem"
xref: MSDchem:PGD "MSDchem"
xref: COMe:MOL000076 "COMe"
xref: ChemIDplus:128007-95-4 "CAS Registry Number"
xref: MSDchem:2MD "MSDchem"
is_a: CHEBI:35203
is_a: CHEBI:37146

[Term]
id: CHEBI:37730
name: nucleotide 2-aminoethylphosphonate
synonym: "nucleotide 2-aminoethylphosphonates" EXACT [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:3276
name: CMP-2-aminoethylphosphonate
relationship: has_functional_parent CHEBI:15573
is_a: CHEBI:37730

[Term]
id: CHEBI:3281
name: CMP-2-trimethylaminoethylphosphonate
is_a: CHEBI:37730
relationship: has_functional_parent CHEBI:15573

[Term]
id: CHEBI:47784
name: nucleotide conjugate
synonym: "nucleotide conjugates" EXACT [ChEBI:]
is_a: CHEBI:36976

[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" EXACT [ChEBI:]
is_a: CHEBI:47018
is_a: CHEBI:36976

[Term]
id: CHEBI:7754
name: oligonucleotide
is_a: CHEBI:36976

[Term]
id: CHEBI:15986
name: polynucleotide
alt_id: CHEBI:14859
alt_id: CHEBI:13672
alt_id: CHEBI:8312
synonym: "polynucleotides" EXACT [ChEBI:]
synonym: "Polynucleotide" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00419 "KEGG COMPOUND"
is_a: CHEBI:36976
is_a: CHEBI:33695

[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" EXACT [ChEBI:]
synonym: "nucleic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nukleinsaeuren" EXACT [ChEBI:]
synonym: "acide nucleique" EXACT [ChEBI:]
synonym: "NA" EXACT [ChEBI:]
synonym: "Nukleinsaeure" EXACT [ChEBI:]
synonym: "acides nucleiques" EXACT [ChEBI:]
synonym: "acidos nucleicos" EXACT [ChEBI:]
relationship: has_part CHEBI:33791
is_a: CHEBI:15986
relationship: has_part CHEBI:50297

[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" EXACT [ChEBI:]
synonym: "Ribonukleinsaeure" EXACT [ChEBI:]
synonym: "RNS" EXACT [ChEBI:]
synonym: "RNA" EXACT [IUPAC:]
synonym: "yeast nucleic acid" EXACT [ChEBI:]
synonym: "RNA" EXACT [UniProt:]
synonym: "ribonucleic acids" RELATED [ChEBI:]
synonym: "ribonucleic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentosenucleic acids" EXACT [ChemIDplus:]
xref: ChemIDplus:63231-63-0 "CAS Registry Number"
is_a: CHEBI:33696
relationship: has_part CHEBI:33792
relationship: has_part CHEBI:50299

[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" EXACT [ChemIDplus:]
synonym: "transfer RNA" EXACT IUPAC_NAME [IUPAC:]
synonym: "tRNA" EXACT [UniProt:]
synonym: "tRNA" EXACT [KEGG COMPOUND:]
synonym: "transfer RNA" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:9014-25-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00066 "KEGG COMPOUND"
is_a: CHEBI:33697

[Term]
id: CHEBI:29170
name: tRNA(Ala)
alt_id: CHEBI:10672
alt_id: CHEBI:15166
synonym: "transfer RNA-Ala" EXACT [EMBL:]
synonym: "alanine tRNA" EXACT [JCBN:]
synonym: "tRNA(Ala)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Ala)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01635 "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" EXACT [KEGG COMPOUND:]
synonym: "L-Alanyl-tRNA(Ala)" EXACT [KEGG COMPOUND:]
synonym: "Ala-tRNA(Ala)" EXACT [UniProt:]
synonym: "Ala-tRNA(Ala)" EXACT [CBN:]
synonym: "C13H22NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00886 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29170

[Term]
id: CHEBI:29171
name: tRNA(Arg)
alt_id: CHEBI:15167
alt_id: CHEBI:10673
synonym: "transfer RNA-Arg" EXACT [EMBL:]
synonym: "tRNA(Arg)" EXACT [UniProt:]
synonym: "arginine tRNA" EXACT [CBN:]
synonym: "tRNA(Arg)" EXACT [UniProt:]
synonym: "tRNA(Arg)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01636 "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)" EXACT [KEGG COMPOUND:]
synonym: "L-Arginyl-tRNA" EXACT [KEGG COMPOUND:]
synonym: "C21H33N9O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02163 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29171

[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:10674
alt_id: CHEBI:15168
synonym: "asparagine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Asn" EXACT [EMBL:]
synonym: "tRNA(Asn)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Asn)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01637 "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)" EXACT [KEGG COMPOUND:]
synonym: "C14H23N2O12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03402 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29172

[Term]
id: CHEBI:29151
name: Asp-tRNA(Asn)
alt_id: CHEBI:6195
alt_id: CHEBI:13252
synonym: "L-aspartyl-tRNA(Asn)" EXACT [UniProt:]
synonym: "L-aspartyl-tRNA(Asn)" EXACT [ChEBI:]
synonym: "Asp-tRNA(Asn)" EXACT [CBN:]
synonym: "Asp-tRNA(Asn)" EXACT [KEGG COMPOUND:]
synonym: "L-Aspartyl-tRNA(Asn)" EXACT [KEGG COMPOUND:]
synonym: "L-aspartyl-tRNA(Asn)" EXACT [UniProt:]
synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06113 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29172
is_a: CHEBI:13253

[Term]
id: CHEBI:29186
name: tRNA(Asp)
alt_id: CHEBI:10675
alt_id: CHEBI:15169
synonym: "aspartic acid tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Asp" EXACT [EMBL:]
synonym: "tRNA(Asp)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Asp)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: PDB:3TRA "PDB"
xref: KEGG COMPOUND:C01638 "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)" EXACT [UniProt:]
synonym: "L-Aspartyl-tRNA(Asp)" EXACT [KEGG COMPOUND:]
synonym: "L-aspartyl-tRNA(Asp)" EXACT [UniProt:]
synonym: "C14H22NO13PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02984 "KEGG COMPOUND"
is_a: CHEBI:13253
relationship: has_functional_parent CHEBI:29186

[Term]
id: CHEBI:13253
name: Asp-tRNA(Asx)
synonym: "L-aspartyl-tRNA(Asx)" EXACT [ChEBI:]
synonym: "L-aspartyl-tRNA(Asx)" EXACT [UniProt:]
relationship: has_functional_parent CHEBI:15172
is_a: CHEBI:2651

[Term]
id: CHEBI:29167
name: tRNA(Cys)
alt_id: CHEBI:15173
alt_id: CHEBI:10678
synonym: "cysteine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Cys" EXACT [EMBL:]
synonym: "tRNA(Cys)" EXACT [UniProt:]
synonym: "tRNA(Cys)" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01639 "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)" EXACT [UniProt:]
synonym: "Cys-tRNA(Cys)" EXACT [CBN:]
synonym: "L-cysteinyl-tRNA(Cys)" EXACT [UniProt:]
synonym: "L-Cysteinyl-tRNA(Cys)" EXACT [KEGG COMPOUND:]
synonym: "C18H26N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03125 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29167

[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" EXACT [JCBN:]
synonym: "transfer RNA-Gln" EXACT [EMBL:]
synonym: "tRNA(Gln)" EXACT [UniProt:]
synonym: "tRNA(Gln)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01640 "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)" EXACT [UniProt:]
synonym: "Glu-tRNA(Gln)" EXACT [CBN:]
synonym: "L-glutamyl-tRNA(Gln)" EXACT [ChEBI:]
synonym: "L-glutamyl-tRNA(Gln)" EXACT [UniProt:]
synonym: "Glu-tRNA(Gln)" EXACT [KEGG COMPOUND:]
synonym: "L-Glutamyl-tRNA(Gln)" EXACT [KEGG COMPOUND:]
synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06112 "KEGG COMPOUND"
is_a: CHEBI:13346
relationship: has_functional_parent CHEBI:29168

[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" EXACT [KEGG COMPOUND:]
synonym: "L-Glutaminyl-tRNA(Gln)" EXACT [KEGG COMPOUND:]
synonym: "Gln-tRNA(Gln)" EXACT [UniProt:]
synonym: "C20H29N7O12PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02282 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29168

[Term]
id: CHEBI:29175
name: tRNA(Glu)
alt_id: CHEBI:15175
alt_id: CHEBI:10680
synonym: "transfer RNA-Glu" EXACT [EMBL:]
synonym: "glutamic acid tRNA" EXACT [JCBN:]
synonym: "tRNA(Glu)" EXACT [UniProt:]
synonym: "tRNA(Glu)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01641 "KEGG COMPOUND"
is_a: CHEBI:15176

[Term]
id: CHEBI:29157
name: Glu-tRNA(Glu)
alt_id: CHEBI:6232
alt_id: CHEBI:13114
synonym: "Glu-tRNA(Glu)" EXACT [CBN:]
synonym: "L-glutamyl-tRNA(Glu)" EXACT [UniProt:]
synonym: "L-Glutamyl-tRNA(Glu)" EXACT [KEGG COMPOUND:]
synonym: "L-glutamyl-tRNA(Glu)" EXACT [UniProt:]
synonym: "C20H28N6O13PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02987 "KEGG COMPOUND"
is_a: CHEBI:13346
relationship: has_functional_parent CHEBI:29175

[Term]
id: CHEBI:13346
name: Glu-tRNA(Glx)
synonym: "L-glutamyl-tRNA(Glx)" EXACT [ChEBI:]
synonym: "L-glutamyl-tRNA(Glx)" EXACT [UniProt:]
synonym: "Glu-tRNA(Glx)" EXACT [CBN:]
synonym: "C5H8NO3R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:15176

[Term]
id: CHEBI:29176
name: tRNA(Gly)
alt_id: CHEBI:10681
alt_id: CHEBI:15177
synonym: "glycine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Gly" EXACT [EMBL:]
synonym: "tRNA(Gly)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Gly)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01642 "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)" EXACT [UniProt:]
synonym: "Gly-tRNA(Gly)" EXACT [CBN:]
synonym: "Glycyl-tRNA(Gly)" EXACT [KEGG COMPOUND:]
synonym: "glycyl-tRNA(Gly)" EXACT [UniProt:]
synonym: "C12H20NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02412 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29176

[Term]
id: CHEBI:29178
name: tRNA(His)
alt_id: CHEBI:15178
alt_id: CHEBI:10682
synonym: "transfer RNA-His" EXACT [EMBL:]
synonym: "histidine tRNA" EXACT [JCBN:]
synonym: "tRNA(His)" EXACT [UniProt:]
synonym: "tRNA(His)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01643 "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)" EXACT [UniProt:]
synonym: "L-Histidyl-tRNA(His)" EXACT [KEGG COMPOUND:]
synonym: "L-histidyl-tRNA(His)" EXACT [UniProt:]
synonym: "C16H24N3O11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02988 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29178

[Term]
id: CHEBI:29169
name: tRNA(Leu)
alt_id: CHEBI:10684
alt_id: CHEBI:15180
synonym: "transfer RNA-Leu" EXACT [EMBL:]
synonym: "leucine tRNA" EXACT [JCBN:]
synonym: "tRNA(Leu)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Leu)" EXACT [UniProt:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01645 "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" EXACT [KEGG COMPOUND:]
synonym: "L-Leucyl-tRNA(Leu)" EXACT [KEGG COMPOUND:]
synonym: "Leu-tRNA(Leu)" EXACT [UniProt:]
synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02047 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29169

[Term]
id: CHEBI:29185
name: tRNA(Lys)
alt_id: CHEBI:10685
alt_id: CHEBI:15181
synonym: "lysine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Lys" EXACT [EMBL:]
synonym: "tRNA(Lys)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Lys)" EXACT [UniProt:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01646 "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" EXACT [KEGG COMPOUND:]
synonym: "L-lysyl-tRNA(Lys)" EXACT [UniProt:]
synonym: "L-Lysyl-tRNA(Lys)" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01931 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29185
is_a: CHEBI:2651

[Term]
id: CHEBI:29173
name: tRNA(Met)
alt_id: CHEBI:15182
alt_id: CHEBI:10686
synonym: "methionine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Met" EXACT [EMBL:]
synonym: "tRNA(Met)" EXACT [UniProt:]
synonym: "tRNA(Met)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01647 "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" EXACT [KEGG COMPOUND:]
synonym: "L-Methionyl-tRNA(Met)" EXACT [KEGG COMPOUND:]
synonym: "Met-tRNA(Met)" EXACT [UniProt:]
synonym: "C20H30N6O11PSR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02430 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29173
is_a: CHEBI:2651

[Term]
id: CHEBI:9100
name: Sem-tRNA(Met)
synonym: "Sem-tRNA(Met)" EXACT [JCBN:]
synonym: "L-selenomethionyl-tRNA(Met)" EXACT [ChEBI:]
synonym: "Selenomethionyl-tRNA(Met)" EXACT [KEGG COMPOUND:]
synonym: "C20H30N6O11PSeR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05336 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29173
is_a: CHEBI:2651

[Term]
id: CHEBI:29184
name: tRNA(Phe)
alt_id: CHEBI:15183
alt_id: CHEBI:10687
synonym: "phenylalanine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Phe" EXACT [EMBL:]
synonym: "tRNA(Phe)" EXACT [UniProt:]
synonym: "tRNA(Phe)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: PDB:1EHZ "PDB"
xref: KEGG COMPOUND:C01648 "KEGG COMPOUND"
is_a: CHEBI:17843

[Term]
id: CHEBI:29153
name: Phe-tRNA(Phe)
alt_id: CHEBI:6283
alt_id: CHEBI:13152
synonym: "Phe-tRNA(Phe)" EXACT [CBN:]
synonym: "L-phenylalanyl-tRNA(Phe)" EXACT [UniProt:]
synonym: "L-Phenylalanyl-tRNA(Phe)" EXACT [KEGG COMPOUND:]
synonym: "L-phenylalanyl-tRNA(Phe)" EXACT [UniProt:]
synonym: "C19H26NO11PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03511 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:29184
is_a: CHEBI:2651

[Term]
id: CHEBI:29177
name: tRNA(Pro)
alt_id: CHEBI:10688
alt_id: CHEBI:15184
synonym: "proline tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Pro" EXACT [EMBL:]
synonym: "tRNA(Pro)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Pro)" EXACT [UniProt:]
synonym: "RH" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C01649 "KEGG COMPOUND"
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)" EXACT [UniProt:]
synonym: "L-prolyl-tRNA(Pro)" EXACT [UniProt:]
synonym: "L-Prolyl-tRNA(Pro)" EXACT [KEGG COMPOUND:]
synonym: "RC5H8NO" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C02702 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29177

[Term]
id: CHEBI:49171
name: Cys-tRNA(Pro)
synonym: "L-cysteinyl-tRNA(Pro)" EXACT [UniProt:]
synonym: "RC3H6NOS" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:29177
is_a: CHEBI:2651

[Term]
id: CHEBI:15185
name: tRNA(Pyl)
synonym: "pyrrolysine tRNA" EXACT [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)" EXACT [UniProt:]
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:15185

[Term]
id: CHEBI:29266
name: Pyl-tRNA(Pyl)
synonym: "L-pyrrolysyl-tRNA(Pyl)" EXACT [UniProt:]
synonym: "L-pyrrolysyl-tRNA(Pyl)" EXACT [ChEBI:]
synonym: "Pyl-tRNA(Pyl)" EXACT [JCBN:]
relationship: has_functional_parent CHEBI:15185
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)" EXACT [UniProt:]
synonym: "Ser-tRNA(Sec)" EXACT [JCBN:]
synonym: "L-seryl-tRNA(Sec)" EXACT [UniProt:]
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29264

[Term]
id: CHEBI:48621
name: Sep-tRNA(Sec)
synonym: "O-phospho-L-seryl-tRNA(Sec)" EXACT [UniProt:]
synonym: "SerP-tRNA(Sec)" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:13170
is_a: CHEBI:2651

[Term]
id: CHEBI:13166
name: Sec-tRNA(Sec)
synonym: "L-selenocysteinyl-tRNA(Sec)" EXACT [UniProt:]
synonym: "L-selenocysteinyl-tRNA(Sec)" EXACT [UniProt:]
synonym: "Sec-tRNA(Sec)" EXACT [JCBN:]
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29264

[Term]
id: CHEBI:29179
name: tRNA(Ser)
alt_id: CHEBI:15186
alt_id: CHEBI:10689
synonym: "serine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Ser" EXACT [EMBL:]
synonym: "tRNA(Ser)" EXACT [UniProt:]
synonym: "tRNA(Ser)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01650 "KEGG COMPOUND"
is_a: CHEBI:17843

[Term]
id: CHEBI:29162
name: Ser-tRNA(Ser)
alt_id: CHEBI:6305
alt_id: CHEBI:13171
synonym: "L-seryl-tRNA(Ser)" EXACT [UniProt:]
synonym: "Ser-tRNA(Ser)" EXACT [CBN:]
synonym: "L-Seryl-tRNA(Ser)" EXACT [KEGG COMPOUND:]
synonym: "L-seryl-tRNA(Ser)" EXACT [UniProt:]
synonym: "C13H22NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02553 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29179

[Term]
id: CHEBI:29180
name: tRNA(Thr)
alt_id: CHEBI:15187
alt_id: CHEBI:10690
synonym: "transfer RNA-Thr" EXACT [EMBL:]
synonym: "threonine tRNA" EXACT [JCBN:]
synonym: "tRNA(Thr)" EXACT [UniProt:]
synonym: "tRNA(Thr)" EXACT [KEGG COMPOUND:]
synonym: "C10H17O10PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01651 "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)" EXACT [UniProt:]
synonym: "L-threonyl-tRNA(Thr)" EXACT [UniProt:]
synonym: "L-Threonyl-tRNA(Thr)" EXACT [KEGG COMPOUND:]
synonym: "C14H24NO12PR2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02992 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29180

[Term]
id: CHEBI:29181
name: tRNA(Trp)
alt_id: CHEBI:15188
alt_id: CHEBI:10691
synonym: "tryptophan tRNA" EXACT [EMBL:]
synonym: "transfer RNA-Trp" EXACT [EMBL:]
synonym: "tRNA(Trp)" EXACT [UniProt:]
synonym: "tRNA(Trp)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01652 "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-tryptophanyl-tRNA(Trp)" EXACT [UniProt:]
synonym: "L-tryptophyl-tRNA(Trp)" EXACT [UniProt:]
synonym: "L-Tryptophanyl-tRNA(Trp)" EXACT [KEGG COMPOUND:]
synonym: "C26H31N7O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03512 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29181

[Term]
id: CHEBI:29182
name: tRNA(Tyr)
alt_id: CHEBI:15189
alt_id: CHEBI:10692
synonym: "tyrosine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Tyr" EXACT [EMBL:]
synonym: "tRNA(Tyr)" EXACT [UniProt:]
synonym: "tRNA(Tyr)" EXACT [KEGG COMPOUND:]
synonym: "RH" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C00787 "KEGG COMPOUND"
is_a: CHEBI:17843

[Term]
id: CHEBI:29161
name: Tyr-tRNA(Tyr)
alt_id: CHEBI:6318
alt_id: CHEBI:13185
synonym: "L-tyrosyl-tRNA(Tyr)" EXACT [UniProt:]
synonym: "Tyr-tRNA(Tyr)" EXACT [CBN:]
synonym: "L-Tyrosyl-tRNA(Tyr)" EXACT [KEGG COMPOUND:]
synonym: "L-tyrosyl-tRNA(Tyr)" EXACT [UniProt:]
synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C02839 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29182

[Term]
id: CHEBI:49170
name: D-Tyr-tRNA(Tyr)
synonym: "D-tyrosyl-tRNA(Tyr)" EXACT [UniProt:]
synonym: "RC9H10NO2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:29182
is_a: CHEBI:2651

[Term]
id: CHEBI:29183
name: tRNA(Val)
alt_id: CHEBI:10694
alt_id: CHEBI:15191
synonym: "valine tRNA" EXACT [JCBN:]
synonym: "transfer RNA-Val" EXACT [EMBL:]
synonym: "tRNA(Val)" EXACT [KEGG COMPOUND:]
synonym: "tRNA(Val)" EXACT [UniProt:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01653 "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)" EXACT [UniProt:]
synonym: "L-valyl-tRNA(Val)" EXACT [UniProt:]
synonym: "L-Valyl-tRNA(Val)" EXACT [KEGG COMPOUND:]
synonym: "C20H30N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02554 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29183

[Term]
id: CHEBI:29174
name: tRNA(Ile)
alt_id: CHEBI:15179
alt_id: CHEBI:10683
synonym: "transfer RNA-Ile" EXACT [EMBL:]
synonym: "isoleucine tRNA" EXACT [JCBN:]
synonym: "tRNA(Ile)" EXACT [UniProt:]
synonym: "tRNA(Ile)" EXACT [KEGG COMPOUND:]
synonym: "C15H21N5O10PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01644 "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)" EXACT [UniProt:]
synonym: "Ile-tRNA(Ile)" EXACT [CBN:]
synonym: "L-isoleucyl-tRNA(Ile)" EXACT [UniProt:]
synonym: "L-Isoleucyl-tRNA(Ile)" EXACT [KEGG COMPOUND:]
synonym: "C21H32N6O11PR(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03127 "KEGG COMPOUND"
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:29174

[Term]
id: CHEBI:2651
name: alpha-aminoacyl-tRNA
synonym: "Aminoacyl-tRNA" EXACT [KEGG COMPOUND:]
synonym: "C12H19NO11PR3(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05156 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17843

[Term]
id: CHEBI:13145
name: Met-tRNA(fMet)
synonym: "Met-tRNA(fMet)" EXACT [CBN:]
synonym: "L-methionyl-tRNA(fMet)" EXACT [UniProt:]
synonym: "L-methionyl-tRNA(fMet)" EXACT [UniProt:]
is_a: CHEBI:2651
relationship: has_functional_parent CHEBI:33794

[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)" EXACT [ChEBI:]
synonym: "N-Formylmethionyl-tRNA" EXACT [KEGG COMPOUND:]
synonym: "N-formylmethionyl-tRNA(fMet)" EXACT [UniProt:]
synonym: "fMet-tRNA(fMet)" EXACT [CBN:]
synonym: "N-formylmethionyl-tRNA(fMet)" EXACT [UniProt:]
xref: KEGG COMPOUND:C03294 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33794
is_a: CHEBI:2651

[Term]
id: CHEBI:33794
name: tRNA(fMet)
synonym: "formylmethionine tRNA" EXACT [ChEBI:]
synonym: "transfer RNA-fMet" EXACT [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" EXACT [IUPAC:]
synonym: "template RNA" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Ribosomal RNA" EXACT [KEGG COMPOUND:]
synonym: "rRNA" EXACT [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:33698
alt_id: CHEBI:4291
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" EXACT [ChEBI:]
synonym: "deoxyribonucleic acids" RELATED [ChEBI:]
synonym: "DNS" EXACT [ChEBI:]
synonym: "thymus nucleic acid" EXACT [ChEBI:]
synonym: "desoxyribose nucleic acid" EXACT [ChemIDplus:]
synonym: "deoxyribonucleic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNA" EXACT [IUPAC:]
synonym: "DNAn" EXACT [KEGG COMPOUND:]
synonym: "DNAn+1" EXACT [KEGG COMPOUND:]
synonym: "Deoxyribonucleic acid" EXACT [KEGG COMPOUND:]
synonym: "DNA" EXACT [KEGG COMPOUND:]
synonym: "(Deoxyribonucleotide)n" EXACT [KEGG COMPOUND:]
synonym: "(Deoxyribonucleotide)m" EXACT [KEGG COMPOUND:]
synonym: "(Deoxyribonucleotide)n+m" EXACT [KEGG COMPOUND:]
synonym: "DNA" EXACT [UniProt:]
xref: ChemIDplus:9007-49-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00039 "KEGG COMPOUND"
xref: KEGG COMPOUND:9007-49-2 "CAS Registry Number"
relationship: has_part CHEBI:50298
is_a: CHEBI:33696
relationship: has_part CHEBI:33793

[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:]
xref: KEGG COMPOUND:C00434 "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:]
xref: KEGG COMPOUND:C00271 "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 acid" EXACT [ChEBI:]
synonym: "locked nucleic acids" EXACT [ChEBI:]
synonym: "LNA" EXACT [ChEBI:]
is_a: CHEBI:33696
relationship: has_part CHEBI:48011

[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" EXACT [ChEBI:]
synonym: "glycol nucleic acid" EXACT [ChEBI:]
synonym: "glycerol nucleic acids" EXACT [ChEBI:]
synonym: "glycol nucleic acids" EXACT [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" EXACT [ChEBI:]
synonym: "(R)-glycol nucleic acids" EXACT [ChEBI:]
synonym: "(R)-glycerol nucleic acids" EXACT [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" EXACT [ChEBI:]
synonym: "(S)-GNA" EXACT [ChEBI:]
synonym: "(S)-glycol nucleic acids" EXACT [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" EXACT [ChEBI:]
synonym: "TNA" EXACT [ChEBI:]
synonym: "threose nucleic acids" EXACT [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" EXACT [ChEBI:]
synonym: "peptide nucleic acids" EXACT [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" EXACT [ChEBI:]
synonym: "3'-Phosphopolynucleotide" EXACT [KEGG COMPOUND:]
synonym: "A 3'-phosphopolynucleotide" EXACT [UniProt:]
synonym: "C10H18O13P2R2(C5H8O6PR)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03463 "KEGG COMPOUND"
is_a: CHEBI:33696

[Term]
id: CHEBI:1360
name: 3'-phosphoribonucleotide
def: "A macromolecule made up of nucleotide units and hydrolysable into certain pyrimidine or purine bases (usually adenine, cytosine, guanine, thymine, uracil), D-ribose and phosphoric acid with a phosphate group at the 3'-end." []
synonym: "3'-phosphoribonucleotides" EXACT [ChEBI:]
synonym: "3'-Ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "C10H18O13P2R2(C5H8O6PR)n" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C02508 "KEGG COMPOUND"
is_a: CHEBI:1359

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJCSWNBDMPUOLO-ZYOVDHOIDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:5998809 "Beilstein Registry Number"
is_a: CHEBI:53144

[Term]
id: CHEBI:23447
name: cyclic nucleotide
synonym: "cyclic nucleotides" EXACT [ChEBI:]
is_a: CHEBI:36976

[Term]
id: CHEBI:18271
name: 2',3'-cyclic nucleotide
alt_id: CHEBI:827
alt_id: CHEBI:19216
alt_id: CHEBI:14670
synonym: "2',3'-cyclic nucleotides" EXACT [ChEBI:]
synonym: "2',3'-Cyclic nucleotide" EXACT [KEGG COMPOUND:]
synonym: "Nucleoside 2',3'-cyclic phosphate" EXACT [KEGG COMPOUND:]
synonym: "a nucleoside 2',3'-cyclic phosphate" EXACT [UniProt:]
synonym: "C5H8O6PR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01240 "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" EXACT [ChEBI:]
synonym: "nucleoside 3',5'-cyclic phosphate" EXACT [UniProt:]
synonym: "C5H7O5PR2" RELATED FORMULA [ChEBI:]
synonym: "OP1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1" EXACT SMILES [ChEBI:]
is_a: CHEBI:23447
relationship: is_conjugate_acid_of CHEBI:58464

[Term]
id: CHEBI:23612
name: deoxyadenosine phosphate
synonym: "deoxyadenosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:19239
name: 2'-deoxyadenosine phosphate
synonym: "2'-deoxyadenosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:23612

[Term]
id: CHEBI:19237
name: 2'-deoxyadenosine 5'-phosphate
synonym: "2'-deoxyadenosine 5'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:19239

[Term]
id: CHEBI:19843
name: 3'-deoxyadenosine phosphate
synonym: "3'-deoxyadenosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:23612

[Term]
id: CHEBI:27488
name: 3'-amino-3'-deoxy-AMP
alt_id: CHEBI:1334
alt_id: CHEBI:19840
is_a: CHEBI:19843

[Term]
id: CHEBI:19842
name: 3'-deoxy-AMP
is_a: CHEBI:19843

[Term]
id: CHEBI:23625
name: deoxyguanosine phosphate
synonym: "deoxyguanosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:23630
name: deoxyinosine phosphate
synonym: "deoxyinosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:23523
name: cytidine phosphate
synonym: "cytidine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:23524

[Term]
id: CHEBI:23518
name: cytidine 3'-phosphate
synonym: "cytidine 3'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:23523

[Term]
id: CHEBI:23521
name: cytidine 5'-phosphate
synonym: "cytidine 5'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:23523

[Term]
id: CHEBI:37563
name: CTP(4-)
def: "A cytidine 5'-phosphate that has formula C9H12N3O14P3." []
synonym: "cytidine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ctp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H12N3O14P3/h10H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCDQPRRSZKQHHS-LLAAFXCCDM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1265115 "Gmelin Registry Number"
xref: Beilstein:4732530 "Beilstein Registry Number"
is_a: CHEBI:23521
relationship: is_conjugate_base_of CHEBI:17677

[Term]
id: CHEBI:27237
name: uridine phosphate
synonym: "uridine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:27242

[Term]
id: CHEBI:27232
name: uridine 5'-phosphate
synonym: "uridine 5'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:27237

[Term]
id: CHEBI:46398
name: UTP(4-)
alt_id: CHEBI:46397
alt_id: CHEBI:37567
def: "An uridine 5'-phosphate that has formula C9H11N2O15P3." []
synonym: "URIDINE 5'-TRIPHOSPHATE" EXACT [MSDchem:]
synonym: "uridine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "utp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC9H11N2O15P3/h10H/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGAVKCOVUIYSFO-SCEZKEMEDZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:UTP "MSDchem"
xref: Gmelin:336589 "Gmelin Registry Number"
xref: Beilstein:5204708 "Beilstein Registry Number"
is_a: CHEBI:27232
relationship: is_conjugate_base_of CHEBI:15713

[Term]
id: CHEBI:1954
name: 5'-acylphosphouridine
synonym: "5'-acylphosphouridines" EXACT [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:461929
name: 2-thiouridine 5'-phosphate
alt_id: CHEBI:45805
is_a: CHEBI:26978
is_a: CHEBI:27232

[Term]
id: CHEBI:23641
name: deoxyuridine phosphate
synonym: "deoxyuridine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:23621
name: deoxycytidine phosphate
synonym: "deoxycytidine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:37092
name: 2'-deoxycytidine phosphate
synonym: "2'-deoxycytidine phosphates" EXACT [ChEBI:]
is_a: CHEBI:23621

[Term]
id: CHEBI:37093
name: 3'-deoxycytidine phosphate
is_a: CHEBI:23621

[Term]
id: CHEBI:22256
name: adenosine phosphate
synonym: "adenosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:22260

[Term]
id: CHEBI:22251
name: adenosine bisphosphate
synonym: "adenosine bisphosphates" EXACT [ChEBI:]
is_a: CHEBI:22256
is_a: CHEBI:37123

[Term]
id: CHEBI:28355
name: adenosine 2',5'-bisphosphate
alt_id: CHEBI:22238
alt_id: CHEBI:2473
is_a: CHEBI:22251

[Term]
id: CHEBI:848
name: 2'-phosphoadenylyl sulfate
relationship: has_functional_parent CHEBI:28355
relationship: has_functional_parent CHEBI:17709

[Term]
id: CHEBI:17985
name: adenosine 3',5'-bismonophosphate
alt_id: CHEBI:13735
alt_id: CHEBI:22240
alt_id: CHEBI:2475
def: "An adenosine bisphosphate that has formula C10H15N5O10P2." []
synonym: "adenosine 3',5'-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine 3',5'-bisphosphate" RELATED [UniProt:]
synonym: "3'-phosphoadenylate" EXACT [ChEBI:]
synonym: "Adenosine 3',5'-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphoadenosine phosphate" EXACT [KEGG COMPOUND:]
synonym: "PAP" RELATED [KEGG COMPOUND:]
synonym: "3'-Phosphoadenylate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,20-21H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHTCPDAXWFLDIH-FXBIIEDUDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1053-73-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00054 "KEGG COMPOUND"
is_a: CHEBI:22251

[Term]
id: CHEBI:28450
name: 3'-phosphoadenylyl selenate
alt_id: CHEBI:19856
alt_id: CHEBI:1354
is_a: CHEBI:26628
relationship: has_functional_parent CHEBI:17985

[Term]
id: CHEBI:17980
name: 3'-phospho-5'-adenylyl sulfate
alt_id: CHEBI:11679
alt_id: CHEBI:11680
alt_id: CHEBI:19857
alt_id: CHEBI:1353
synonym: "3'-O-phosphono-5'-adenylyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-phospho-5'-adenylyl sulfate" EXACT [UniProt:]
synonym: "3'-phospho-5'-adenylyl sulfate" EXACT [ChEBI:]
synonym: "3'-phosphoadenosine 5'-phosphosulfate" EXACT [ChEBI:]
synonym: "3'-Phosphoadenosine 5'-phosphosulfate" EXACT [KEGG COMPOUND:]
synonym: "3'-Phospho-5'-adenylyl sulfate" EXACT [KEGG COMPOUND:]
synonym: "3'-Phosphoadenylyl sulfate" EXACT [KEGG COMPOUND:]
synonym: "PAPS" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17-18,20,22H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GACDQMDRPRGCTN-JIEPJVOWDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:482-67-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00053 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17709

relationship: has_functional_parent CHEBI:17985

[Term]
id: CHEBI:37240
name: adenosine 3',5'-bisphosphate
synonym: "adenosine 3',5'-bisphosphates" EXACT [ChEBI:]
is_a: CHEBI:22251

[Term]
id: CHEBI:37096
name: adenosine 5'-phosphate
synonym: "adenosine 5'-phosphates" EXACT [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" EXACT [ChEBI:]
synonym: "5'-acylphosphoadenosine" EXACT [UniProt:]
is_a: CHEBI:37096

[Term]
id: CHEBI:37666
name: 5'-acetylphosphoadenosine
alt_id: CHEBI:1951
alt_id: CHEBI:2405
def: "A 5'-acylphosphoadenosine that has formula C12H16N5O8P." []
synonym: "5'-O-[acetoxy(hydroxy)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-Acetylphosphoadenosine" EXACT [KEGG COMPOUND:]
synonym: "Acetyl adenylate" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBPVOHPZRZIJHM-SFVSMVLNDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05993 "KEGG COMPOUND"
is_a: CHEBI:16406

[Term]
id: CHEBI:1955
name: 5'-benzoylphosphoadenosine
is_a: CHEBI:16406

[Term]
id: CHEBI:17709
name: 5'-adenylyl sulfate
alt_id: CHEBI:40562
alt_id: CHEBI:22247
alt_id: CHEBI:13741
alt_id: CHEBI:2486
alt_id: CHEBI:13743
alt_id: CHEBI:12059
def: "An acyl sulfate that has formula C10H14N5O10PS." []
synonym: "5'-adenylyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "adenosine phosphosulfate" EXACT [ChemIDplus:]
synonym: "ADENOSINE-5'-PHOSPHOSULFATE" EXACT [MSDchem:]
synonym: "Adenosine 5'-phosphosulfate" EXACT [KEGG COMPOUND:]
synonym: "Adenylylsulfate" EXACT [KEGG COMPOUND:]
synonym: "APS" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRLPACMLTUPBCL-WERBRLDPDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:485-84-7 "CAS Registry Number"
xref: MSDchem:ADX "MSDchem"
xref: KEGG COMPOUND:C00224 "KEGG COMPOUND"
is_a: CHEBI:37096
is_a: CHEBI:16826
is_a: CHEBI:37875


[Term]
id: CHEBI:28898
name: P(1),P(5)-bis(5'-adenosyl) pentaphosphate
alt_id: CHEBI:440717
alt_id: CHEBI:3120
alt_id: CHEBI:22002
def: "A nucleoside pentaphosphate compound having 5'-adenosyl residues at the P(1)- and P(5)-positions." []
synonym: "P(1),P(5)-Di(adenosine-5'-)pentaphosphate" EXACT [ChemIDplus:]
synonym: "adenosine(5')pentaphospho(5')adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(5'-adenosyl) pentaphosphate" EXACT [KEGG COMPOUND:]
synonym: "P1,P5-Bis(5'-adenosyl) pentaphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,37,39,41,43H,21-22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIMACDRJUANHTJ-FZNNHDARDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:604343 "Beilstein Registry Number"
xref: ChemIDplus:50304-44-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04058 "KEGG COMPOUND"
is_a: CHEBI:37096
is_a: CHEBI:37102
relationship: has_role CHEBI:50514

[Term]
id: CHEBI:34897
name: adenosine 5'-(hexanoyl phosphate)
is_a: CHEBI:37096

[Term]
id: CHEBI:30616
name: ATP(4-)
alt_id: CHEBI:456345
def: "An adenosine 5'-phosphate that has formula C10H12N5O13P3." []
synonym: "adenosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "atp" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N5O13P3/h11H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKHQWZAMYRWXGA-VKBAOMQODB" EXACT InChIKey [ChEBI:]
xref: Gmelin:342798 "Gmelin Registry Number"
xref: Beilstein:3581767 "Beilstein Registry Number"
is_a: CHEBI:37096
relationship: is_conjugate_base_of CHEBI:15422

[Term]
id: CHEBI:50105
name: TNP-ATP(5-)
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=C3N(=O)=O)N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H12N8O19P3/h17H2/q-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBOSGVHTINDAV-JJTWXFGEDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61368-63-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:30616
relationship: is_conjugate_base_of CHEBI:50104

[Term]
id: CHEBI:2485
name: adenylyl selenate
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18,20H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCADVMZZFPIERR-WERBRLDPDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37096
relationship: has_part CHEBI:29923

[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" EXACT [ChemIDplus:]
synonym: "O(5')-(1,2-dihydroxy-2-phosphonoaminodiphosphoryl)adenosine" EXACT [ChEBI:]
synonym: "adenyl-5'-yl imidodiphosphate" EXACT [ChEBI:]
synonym: "AMPPNP" EXACT [ChEBI:]
synonym: "Adenylyl imidodiphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,19-20,22,24H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVKSNHVPLWYQGJ-CGUXDCBWDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25612-73-1 "CAS Registry Number"
xref: Beilstein:1064472 "Beilstein Registry Number"
is_a: CHEBI:37096

[Term]
id: CHEBI:37097
name: adenosine 3'-phosphate
synonym: "adenosine 3'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:22256

[Term]
id: CHEBI:24455
name: guanosine phosphate
synonym: "guanosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608
is_a: CHEBI:24458

[Term]
id: CHEBI:37120
name: guanosine 3'-phosphate
synonym: "guanosine 3'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:24455

[Term]
id: CHEBI:37121
name: guanosine 5'-phosphate
synonym: "guanosine 5'-phosphates" EXACT [ChEBI:]
is_a: CHEBI:24455

[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" EXACT [ChemIDplus:]
synonym: "H4gtp" EXACT [ChEBI:]
synonym: "5'-GTP" EXACT [ChemIDplus:]
synonym: "guanosine 5'-(tetrahydrogen triphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "guanosine 5'-triphosphoric acid" EXACT [ChemIDplus:]
synonym: "GTP" EXACT [UniProt:]
synonym: "GUANOSINE-5'-TRIPHOSPHATE" EXACT [MSDchem:]
synonym: "Guanosine 5'-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19-20,22,24H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKMLYUALXHKNFT-ISNCAVFGDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1201437 "Beilstein Registry Number"
xref: Beilstein:74004 "Beilstein Registry Number"
xref: ChemIDplus:86-01-1 "CAS Registry Number"
xref: MSDchem:GTP "MSDchem"
xref: KEGG COMPOUND:C00044 "KEGG COMPOUND"
xref: KEGG COMPOUND:86-01-1 "CAS Registry Number"
is_a: CHEBI:37121
relationship: is_conjugate_acid_of CHEBI:37565


[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" EXACT [ChEBI:]
synonym: "guanosine 5'-(tetrahydrogen 5-thiotriphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GTP gamma S" EXACT [ChemIDplus:]
synonym: "GTP-gamma-S" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 5'-O-(3-thiotriphosphate)" EXACT [ChemIDplus:]
synonym: "Guanosine 5'-(gamma-S)triphosphate" EXACT [ChemIDplus:]
synonym: "gamma-Thio-GTP" EXACT [ChEBI:]
synonym: "5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19,21,23-24H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOFLBQFBSOEHOG-NOMFUYTLDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01806 "KEGG COMPOUND"
xref: ChemIDplus:37589-80-3 "CAS Registry Number"
xref: MSDchem:GSP "MSDchem"
relationship: has_functional_parent CHEBI:15996
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" EXACT [ChemIDplus:]
synonym: "m(7)GTP" EXACT [ChemIDplus:]
synonym: "7-methylguanosine 5'-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,20,23,25H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKVRNHPCAOHRSI-REYDLWLXDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4083086 "Beilstein Registry Number"
xref: ChemIDplus:26554-26-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15996
is_a: CHEBI:37121
relationship: is_conjugate_base_of CHEBI:50226

[Term]
id: CHEBI:37565
name: GTP(4-)
def: "A guanosine 5'-phosphate that has formula C10H12N5O14P3." []
synonym: "guanosine 5'-triphosphate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "gtp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N5O14P3/h14H,11H2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKMLYUALXHKNFT-QOTKQWRKDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5211792 "Beilstein Registry Number"
xref: Gmelin:1264613 "Gmelin Registry Number"
is_a: CHEBI:37121
relationship: is_conjugate_base_of CHEBI:15996

[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)c3N=C(N)NC(=O)c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H19N5O14P3/h14,20-21,23,25H,12H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKVRNHPCAOHRSI-QFQKFUFBDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4081212 "Beilstein Registry Number"
is_a: CHEBI:37121
relationship: is_conjugate_acid_of CHEBI:50210

[Term]
id: CHEBI:2479
name: adenosylcobinamide guanosyl diphosphate
def: "A guanosine 5'-phosphate that has formula C68H97CoN21O21P2." []
synonym: "Adenosine-GDP-cobinamide" EXACT [KEGG COMPOUND:]
synonym: "adenosylcobinamide-GDP" EXACT [UniProt:]
synonym: "Adenosylcobinamide-GDP" EXACT [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)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+]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1/fC58H85N16O18P2.C10H12N5O3.Co/h66,72,85,87H,59-65H2;11H2;/q-1;;m/b34-19-,47-26-,48-27-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQTYKHRKNGVJEO-BGRCLFTLDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06510 "KEGG COMPOUND"
is_a: CHEBI:22260
is_a: CHEBI:37121

[Term]
id: CHEBI:37124
name: guanosine bisphosphate
synonym: "guanosine bisphosphates" EXACT [ChEBI:]
is_a: CHEBI:24455
is_a: CHEBI:37123

[Term]
id: CHEBI:17633
name: guanosine 3',5'-bis(diphosphate)
alt_id: CHEBI:42747
alt_id: CHEBI:24445
alt_id: CHEBI:14376
alt_id: CHEBI:5565
def: "A guanosine bisphosphate that has formula C10H17N5O17P4." []
synonym: "guanosine 3',5'-bis(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "GUANOSINE-5',3'-TETRAPHOSPHATE" EXACT [MSDchem:]
synonym: "guanosine 3',5'-bis(diphosphate)" EXACT [UniProt:]
synonym: "Guanosine 5'-diphosphate,3'-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Guanosine 3'-diphosphate 5'-diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,18-19,21-22,24,26H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUFLLCUFNHESEH-HJYRMUNODY" EXACT InChIKey [ChEBI:]
xref: MSDchem:G4P "MSDchem"
xref: KEGG COMPOUND:C01228 "KEGG COMPOUND"
is_a: CHEBI:37124


[Term]
id: CHEBI:16690
name: guanosine 3'-diphosphate 5'-triphosphate
alt_id: CHEBI:24446
alt_id: CHEBI:14378
alt_id: CHEBI:5566
is_a: CHEBI:37124

[Term]
id: CHEBI:24843
name: inosine phosphate
synonym: "inosine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:1953
name: 5'-acylphosphoinosine
synonym: "5'-acylphosphoinosines" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:27329

[Term]
id: CHEBI:37056
name: nucleoside tetraphosphate
synonym: "nucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:37057
name: 2'-deoxyribonucleoside tetraphosphate
synonym: "2'-deoxyribonucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37061
name: pyrimidine deoxyribonucleoside tetraphosphate
synonym: "pyrimidine deoxyribonucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37060
is_a: CHEBI:37057

[Term]
id: CHEBI:37064
name: purine deoxyribonucleoside tetraphosphate
synonym: "purine deoxyribonucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37059
is_a: CHEBI:37057

[Term]
id: CHEBI:37058
name: ribonucleoside tetraphosphate
synonym: "ribonucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37063
name: purine ribonucleoside tetraphosphate
synonym: "purine ribonucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37059
is_a: CHEBI:37058

[Term]
id: CHEBI:37062
name: pyrimidine ribonucleoside tetraphosphate
synonym: "pyrimidine ribonucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37060
is_a: CHEBI:37058

[Term]
id: CHEBI:37059
name: purine nucleoside tetraphosphate
synonym: "purine nucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37060
name: pyrimidine nucleoside tetraphosphate
synonym: "pyrimidine nucleoside tetraphosphates" EXACT [ChEBI:]
is_a: CHEBI:37056

[Term]
id: CHEBI:37102
name: nucleoside pentaphosphate
synonym: "nucleoside pentaphosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:37123
name: nucleoside bisphosphate
synonym: "nucleoside bisphosphates" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:14380
name: guanosine 5'-diphosphate 3'-diphosphate
is_a: CHEBI:37123

[Term]
id: CHEBI:37413
name: nucleoside triphosphate analogue
synonym: "nucleoside triphosphate analogues" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,20-21,23,25H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHBDHXOBFUBCJD-KWPOQKRIDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06500 "KEGG COMPOUND"
is_a: CHEBI:37413

[Term]
id: CHEBI:40532
name: adenosine 5'-[beta,gamma-methylene]triphosphate
alt_id: CHEBI:318003
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" EXACT [CBN:]
synonym: "5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "AMP-PCP" EXACT [KEGG COMPOUND:]
synonym: "beta,gamma-Methylene ATP" EXACT [KEGG COMPOUND:]
synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER" EXACT [MSDchem:]
synonym: "ADENOSINE 5'-[BETA,GAMMA-METHYLENE]TRIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20,22,24H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFZTZBNSLXELAL-JJKOMZNTDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13741 "KEGG COMPOUND"
xref: MSDchem:ACP "MSDchem"
xref: MSDchem:ABG "MSDchem"
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" EXACT [MSDchem:]
synonym: "2'-deoxy-5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H18N5O12P3" RELATED FORMULA [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,19-20,22,24H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEUKZZGYDFTBEI-PZSNUIPSDW" EXACT InChIKey [ChEBI:]
xref: MSDchem:GGH "MSDchem"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,21,23-24H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAWZRIXWFRFUQB-ZJGQYESUDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13740 "KEGG COMPOUND"
is_a: CHEBI:37413

[Term]
id: CHEBI:425722
name: 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2H)-one
alt_id: CHEBI:45058
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" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:40730
name: adenosine 5'-methylenediphosphate
alt_id: CHEBI:40720
alt_id: CHEBI:40387
def: "A nucleoside diphosphate analogue that has formula C11H17N5O9P2." []
synonym: "Adenosine, 5'-(trihydrogen methylenebis(phosphonate))" EXACT [ChemIDplus:]
synonym: "Adenosine 5'-(hydrogen (phosphonomethyl)phosphonate)" EXACT [ChemIDplus:]
synonym: "5'-O-[hydroxy(phosphonomethyl)phosphoryl]adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20,22H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLCWZBFDIYXLAA-BHZLFSNMDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3768-14-7 "CAS Registry Number"
xref: Beilstein:633678 "Beilstein Registry Number"
xref: MSDchem:AP2 "MSDchem"
xref: MSDchem:A12 "MSDchem"
is_a: CHEBI:38310

[Term]
id: CHEBI:504070
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
alt_id: CHEBI:44124
is_a: CHEBI:48103
is_a: CHEBI:38831
relationship: has_functional_parent CHEBI:40730

[Term]
id: CHEBI:48103
name: dinucleotide analogue
synonym: "dinucleotide analogues" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25608

[Term]
id: CHEBI:533909
name: [(2S,5R)-5-(thymin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
alt_id: CHEBI:41735
is_a: CHEBI:48208
is_a: CHEBI:24129

[Term]
id: CHEBI:26394
name: purine nucleoside
synonym: "purine nucleoside" EXACT [ChEBI:]
synonym: "purine nucleosides" EXACT [ChEBI:]
is_a: CHEBI:33838
is_a: CHEBI:26401

[Term]
id: CHEBI:26399
name: purine ribonucleoside
synonym: "purine ribonucleosides" EXACT [ChEBI:]
is_a: CHEBI:26394
is_a: CHEBI:18254

[Term]
id: CHEBI:22260
name: adenosines
is_a: CHEBI:26399
relationship: has_functional_parent CHEBI:16708

[Term]
id: CHEBI:16335
name: adenosine
alt_id: CHEBI:13734
alt_id: CHEBI:105797
alt_id: CHEBI:40825
alt_id: CHEBI:40906
alt_id: CHEBI:22237
alt_id: CHEBI:40558
alt_id: CHEBI:2472
def: "An adenosine that has formula C10H13N5O4." []
synonym: "Adenocard" EXACT BRAND_NAME [DrugBank:]
synonym: "Adenosin" EXACT [ChEBI:]
synonym: "adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ade-Rib" EXACT [CBN:]
synonym: "(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol" EXACT [DrugBank:]
synonym: "Adenyldeoxyriboside" EXACT [DrugBank:]
synonym: "Desoxyadenosine" EXACT [DrugBank:]
synonym: "9-beta-D-Ribofuranosidoadenine" EXACT [ChemIDplus:]
synonym: "beta-D-Adenosine" EXACT [ChemIDplus:]
synonym: "Ado" EXACT [CBN:]
synonym: "Deoxyadenosine" RELATED [DrugBank:]
synonym: "6-Amino-9-beta-D-ribofuranosyl-9H-purine" EXACT [ChemIDplus:]
synonym: "9-beta-D-Ribofuranosyl-9H-purin-6-amine" EXACT [ChemIDplus:]
synonym: "Adenoscan" EXACT BRAND_NAME [DrugBank:]
synonym: "9-beta-D-ribofuranosyl-9H-purin-6-amine" EXACT [ChEBI:]
synonym: "Adenine Deoxyribonucleoside" EXACT [DrugBank:]
synonym: "Adenocor" EXACT BRAND_NAME [DrugBank:]
synonym: "ADENOSINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIRDTQYFTABQOQ-ONGDMJDYDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58-61-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:58-61-7 "CAS Registry Number"
xref: Beilstein:93029 "Beilstein Registry Number"
xref: DrugBank:DB00640 "DrugBank"
xref: Gmelin:53385 "Gmelin Registry Number"
xref: KEGG DRUG:D00045 "KEGG DRUG"
xref: MSDchem:ADN "MSDchem"
xref: KEGG COMPOUND:58-61-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00212 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16708
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:35620
is_a: CHEBI:22260

[Term]
id: CHEBI:47133
name: 5'-chloro-5'-deoxyadenosine
alt_id: CHEBI:538637
def: "An adenosine that has formula C10H12ClN5O3." []
synonym: "5'-CHLORO-5'-DEOXYADENOSINE" EXACT [MSDchem:]
synonym: "5'-chloro-5'-deoxyadenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-chloroadenosine" EXACT [ChemIDplus:]
synonym: "C10H12ClN5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYSNPOMTKFZDHZ-ZTKQDUEXDQ" EXACT InChIKey [ChEBI:]
xref: MSDchem:5CD "MSDchem"
xref: Beilstein:624885 "Beilstein Registry Number"
xref: ChemIDplus:892-48-8 "CAS Registry Number"
xref: Gmelin:697760 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:16335
is_a: CHEBI:22260

[Term]
id: CHEBI:550849
name: 5'-O-sulfamoyladenosine
alt_id: CHEBI:43716
is_a: CHEBI:48199
relationship: has_functional_parent CHEBI:16335

[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" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-dimethyladenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(6),N(6)-Dimethyladenosine" EXACT [ChemIDplus:]
synonym: "6-Dimethylaminopurine D-riboside" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyladenosine" EXACT [ChemIDplus:]
synonym: "N6-Dimethyladenosine" EXACT [NIST Chemistry WebBook:]
synonym: "6-(Dimethylamino)purine ribonucleoside" EXACT [NIST Chemistry WebBook:]
synonym: "6-Dimethyladenosine" EXACT [NIST Chemistry WebBook:]
synonym: "6-N-Dimethyladenosine" EXACT [NIST Chemistry WebBook:]
synonym: "N6,N6-Dimethyladenosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVGPGNPCZPYCLK-WOUKDFQIBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:93906 "Beilstein Registry Number"
xref: ChemIDplus:2620-62-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:2620-62-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03416 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16335
is_a: CHEBI:25273

[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQBGTSSELNKRID-IOSLPCCCBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02494 "KEGG COMPOUND"
xref: KEGG COMPOUND:15763-06-1 "CAS Registry Number"
is_a: CHEBI:25273

[Term]
id: CHEBI:19688
name: 2-methyladenosine
is_a: CHEBI:25273

[Term]
id: CHEBI:21891
name: N(6)-methyladenosine
is_a: CHEBI:25273

[Term]
id: CHEBI:26953
name: thioadenosine
is_a: CHEBI:22260

[Term]
id: CHEBI:17509
name: 5'-S-methyl-5'-thioadenosine
alt_id: CHEBI:1966
alt_id: CHEBI:44181
alt_id: CHEBI:12055
alt_id: CHEBI:1986
alt_id: CHEBI:14605
alt_id: CHEBI:20491
alt_id: CHEBI:20494
alt_id: CHEBI:129586
alt_id: CHEBI:12771
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" EXACT [ChEBI:]
synonym: "Thiomethyladenosine" EXACT [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-(methylthio)adenosine" EXACT [KEGG COMPOUND:]
synonym: "5-Methylthioadenosine" EXACT [KEGG COMPOUND:]
synonym: "MTA" EXACT [KEGG COMPOUND:]
synonym: "S-Methyl-5'-thioadenosine" EXACT [KEGG COMPOUND:]
synonym: "5'-Methylthioadenosine" EXACT [KEGG COMPOUND:]
synonym: "Methylthioadenosine" EXACT [KEGG COMPOUND:]
synonym: "C11H15N5O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUUGFSXJNOTRMR-FFRSRSAODJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2457-80-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00170 "KEGG COMPOUND"
xref: Beilstein:42420 "Beilstein Registry Number"
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:2481
name: adenosylcobinamide phosphate
def: "A O-phosphocorrinoid that has formula C58H85CoN16O14P." []
synonym: "Adenosyl cobinamide phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H73N11O11P.C10H12N5O3.Co/h55,67-68H,49-54H2;11H2;/q-1;;m/b31-19-,41-24-,42-25-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQCMBMUJJHSGIF-SKNKXFGHDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06509 "KEGG COMPOUND"
is_a: CHEBI:37466
relationship: has_functional_parent CHEBI:28956
is_a: CHEBI:22260
relationship: is_conjugate_acid_of CHEBI:58502

[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMAOLICYOBWFLA-VQHLKXQYDB" EXACT InChIKey [ChEBI:]
xref: MSDchem:AAD "MSDchem"
xref: Beilstein:9088644 "Beilstein Registry Number"
is_a: CHEBI:22260
is_a: CHEBI:26830

[Term]
id: CHEBI:26404
name: puromycins
relationship: has_role CHEBI:25605
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 puromycin that has formula C21H27N7O5." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVZJDPXVSWFFJJ-QXTFQARQDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21708-87-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02864 "KEGG COMPOUND"
is_a: CHEBI:26404

[Term]
id: CHEBI:17939
name: puromycin
alt_id: CHEBI:549724
alt_id: CHEBI:8641
alt_id: CHEBI:26402
alt_id: CHEBI:14970
def: "A puromycin that has formula C22H29N7O5." []
synonym: "9-{3-deoxy-3-[(O-methyl-L-tyrosyl)amino]-beta-D-xylofuranosyl}-N,N-dimethyl-9H-purin-6-amine" EXACT [ChEBI:]
synonym: "(S)-3'-((2-Amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-3'-deoxy-N,N-dimethyladenosine" EXACT [ChemIDplus:]
synonym: "3'-deoxy-N,N-dimethyl-3'-(O-methyl-L-tyrosinamido)adenosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine" EXACT [ChemIDplus:]
synonym: "Puromycin" EXACT [KEGG COMPOUND:]
synonym: "3'-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3'-deoxy-N,N-diemthyladenosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXWNCPJZOCPEPQ-RXOQHODBDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01610 "KEGG COMPOUND"
xref: KEGG COMPOUND:53-79-2 "CAS Registry Number"
is_a: CHEBI:26404

[Term]
id: CHEBI:35485
name: adenosine 1-oxide
def: "A N-oxide that has formula C10H13N5O5." []
synonym: "adenosine N1-oxide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYSCKHGOLQAMAT-KQYNXXCUBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1160664 "Beilstein Registry Number"
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
alt_id: CHEBI:152117
def: "An adenosine that has formula C10H12FN5O4." []
synonym: "2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL" EXACT [MSDchem:]
synonym: "6-amino-2-fluoro-9-beta-D-ribofuranosylpurine" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBUBKKRHXORPQB-LJCVLTPPDA" EXACT InChIKey [ChEBI:]
xref: MSDchem:2FA "MSDchem"
xref: Gmelin:511577 "Gmelin Registry Number"
xref: Beilstein:43956 "Beilstein Registry Number"
xref: ChemIDplus:146-78-1 "CAS Registry Number"
is_a: CHEBI:22260
is_a: CHEBI:37143

[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" EXACT [ChEBI:]
synonym: "9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purin-6-amine" EXACT [ChEBI:]
synonym: "6-amino-9-(5-deoxy-5-fluoro-beta-D-ribofuranosyl)-9H-purine" EXACT [ChEBI:]
synonym: "C10H12FN5O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPVLKMICBYRPSX-ZTKQDUEXDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:40576 "Beilstein Registry Number"
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWPYUXAXLRFWQC-WQWZRESVDE" EXACT InChIKey [ChEBI:]
xref: MSDchem:2FD "MSDchem"
xref: Beilstein:3037776 "Beilstein Registry Number"
is_a: CHEBI:22260
is_a: CHEBI:37143

[Term]
id: CHEBI:1958
name: 5'-dehydroadenosine
alt_id: CHEBI:223067
def: "An adenosine that has formula C10H11N5O4." []
synonym: "5'-Dehydroadenosine" EXACT [KEGG COMPOUND:]
synonym: "5'-dehydroadenosine" EXACT [UniProt:]
synonym: "9-beta-D-ribo-pentodialdo-1,4-furanosyl-9H-purin-6-amine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWNMDMYGRVHXDR-ONGDMJDYDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3110-98-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11500 "KEGG COMPOUND"
xref: Beilstein:564838 "Beilstein Registry Number"
is_a: CHEBI:22260

[Term]
id: CHEBI:24458
name: guanosines
is_a: CHEBI:26399
relationship: has_functional_parent CHEBI:16235

[Term]
id: CHEBI:16750
name: guanosine
alt_id: CHEBI:24444
alt_id: CHEBI:5564
alt_id: CHEBI:42840
alt_id: CHEBI:42847
alt_id: CHEBI:14375
alt_id: CHEBI:471737
def: "A guanosine that has formula C10H13N5O5." []
synonym: "Guanosin" EXACT [ChEBI:]
synonym: "guanosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-9-beta-D-ribofuranosyl-1,9-dihydro-6H-purin-6-one" EXACT [IUPAC:]
synonym: "Guo" EXACT [CBN:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYHBQMYGNKIUIF-LORQHGITDX" EXACT InChIKey [ChEBI:]
xref: Gmelin:55323 "Gmelin Registry Number"
xref: Beilstein:625911 "Beilstein Registry Number"
xref: ChemIDplus:118-00-3 "CAS Registry Number"
xref: KEGG COMPOUND:118-00-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00387 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16235
is_a: CHEBI:24458

[Term]
id: CHEBI:25307
name: methylguanosine
synonym: "methylguanosines" EXACT [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" EXACT [ChemIDplus:]
synonym: "C11H15N5O5" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(N)nc2n(cnc2c1=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTAIYTHAJQNQDW-ZTKQDUEXDE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-65-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Gm19" EXACT [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]1n2cnc3C(=O)NC(N)=Nc23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVYNGSFVYRPRCG-IMSSTYMHDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1227554 "Beilstein Registry Number"
xref: ChemIDplus:2140-71-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "2,2-dimethylguanosine" EXACT [ChEBI:]
synonym: "C12H17N5O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSPURTUNRHNVGF-WLFRELNSDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-67-2 "CAS Registry Number"
xref: Beilstein:47545 "Beilstein Registry Number"
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: "2-Methylguanosine" EXACT [ChemIDplus:]
synonym: "7-Methylguanosine" EXACT [ChemIDplus:]
synonym: "2-(methylamino)-9-(beta-D-ribofuranosyl)-1,9-dihydro-6H-purin-6-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLEHROROQDYRAW-YDDPTWJUDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-77-4 "CAS Registry Number"
is_a: CHEBI:25307

[Term]
id: CHEBI:20794
name: 7-methylguanosine
synonym: "2-amino-9-(beta-D-ribofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "G" RELATED [ChEBI:]
synonym: "C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H16N5O5/h14H,12H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGHAROSJZRTIOK-QYPPVRIQDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3631436 "Beilstein Registry Number"
xref: ChemIDplus:20244-86-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C11H15N5O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24459
relationship: is_substituent_group_from CHEBI:20794

[Term]
id: CHEBI:55418
name: nitroguanosine
def: "Any guanosine containing a nitro group." []
synonym: "nitroguanosines" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGUOMRFOXYDMAH-OHVVFHDZDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8941597 "Beilstein Registry Number"
is_a: CHEBI:55418

[Term]
id: CHEBI:55423
name: O(5')-nitroguanosine
synonym: "Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO[N+]([O-])=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMDMSKWVGJHQKV-LORQHGITDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55418

[Term]
id: CHEBI:40304
name: 8-hydroxy-2'-deoxyguanosine
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" EXACT [ChemIDplus:]
synonym: "7,8-Dihydro-2'-deoxy-8-oxoguanosine" EXACT [ChemIDplus:]
synonym: "8-Oxo-2'-deoxyguanine" EXACT [ChemIDplus:]
synonym: "8-Oxo-dG" EXACT [ChemIDplus:]
synonym: "8-Hydroxydeoxyguanosine" EXACT [ChemIDplus:]
synonym: "8-Oxoguanosine" EXACT [ChemIDplus:]
synonym: "8-Oxo-7,8-dihydro-2'-deoxyguanosine" EXACT [ChemIDplus:]
synonym: "8-OHdG" EXACT [ChEBI:]
synonym: "8-HYDROXY-2'-DEOXYGUANOSINE" EXACT [MSDchem:]
synonym: "C10H13N5O5" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCAJQHYUCKICQH-YJTZOLFGDL" EXACT InChIKey [ChEBI:]
xref: MSDchem:8HG "MSDchem"
xref: DrugBank:DB02502 "DrugBank"
xref: DrugBank:88847-89-6 "CAS Registry Number"
xref: Beilstein:5994628 "Beilstein Registry Number"
xref: ChemIDplus:88847-89-6 "CAS Registry Number"
is_a: CHEBI:24458
relationship: has_role CHEBI:59163

[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" EXACT [IUPAC:]
synonym: "5'-Dehydroinosine" EXACT [KEGG COMPOUND:]
synonym: "5'-Oxoinosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXDAQDIRNNXQHZ-DFVFHUBODB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01993 "KEGG COMPOUND"
xref: Beilstein:6873403 "Beilstein Registry Number"
is_a: CHEBI:24844

[Term]
id: CHEBI:17596
name: inosine
alt_id: CHEBI:44407
alt_id: CHEBI:24841
alt_id: CHEBI:5927
alt_id: CHEBI:562769
alt_id: CHEBI:14456
alt_id: CHEBI:544029
def: "An inosine that has formula C10H12N4O5." []
synonym: "inosine" RELATED INN [ChemIDplus:]
synonym: "9-beta-D-ribofuranosylhypoxanthine" EXACT [NIST Chemistry WebBook:]
synonym: "inosina" EXACT INN [ChemIDplus:]
synonym: "hypoxanthine D-riboside" EXACT [ChemIDplus:]
synonym: "Inosin" EXACT [ChEBI:]
synonym: "9-beta-D-ribofuranosyl-9H-purin-6-ol" EXACT [IUPAC:]
synonym: "inosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypoxanthosine" EXACT [ChemIDplus:]
synonym: "inosinum" EXACT INN [ChemIDplus:]
synonym: "INOSINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGQMRVRMYYASKQ-DFVFHUBODH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:58-63-9 "CAS Registry Number"
xref: Gmelin:489332 "Gmelin Registry Number"
xref: Beilstein:624889 "Beilstein Registry Number"
xref: MSDchem:NOS "MSDchem"
xref: ChemIDplus:58-63-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00294 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-63-9 "CAS Registry Number"
is_a: CHEBI:24844

[Term]
id: CHEBI:48595
name: 5'-S-methyl-5'-thioinosine
synonym: "5'-deoxy-5'-(methylsulfanyl)inosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-9H-purin-6-ol" EXACT [ChEBI:]
synonym: "C11H14N4O4S" RELATED FORMULA [ChEBI:]
synonym: "CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXYLOXCSJFJFKA-CDCLIGCADL" EXACT InChIKey [ChEBI:]
xref: Beilstein:9643240 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17596

[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](O)[C@@H](O[C@@H]1CCC(=O)c2cccc(c2)C(O)=O)n3cnc4C(=O)NC=Nc34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEDWXCWBMDQNCV-LCLICCGMDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24844


[Term]
id: CHEBI:18255
name: nebularine
alt_id: CHEBI:7490
alt_id: CHEBI:14969
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" EXACT [KEGG COMPOUND:]
synonym: "Purine nucleoside" EXACT [KEGG COMPOUND:]
synonym: "Purine riboside" EXACT [KEGG COMPOUND:]
synonym: "C10H12N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRWXACSTFXYYMV-FDDDBJFABN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:9030-21-1 "CAS Registry Number"
xref: KEGG COMPOUND:550-33-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01736 "KEGG COMPOUND"
is_a: CHEBI:26399

[Term]
id: CHEBI:486742
name: 6-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine
alt_id: CHEBI:44081
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:27327
alt_id: CHEBI:10066
alt_id: CHEBI:15323
def: "A xanthosine that has formula C10H12N4O6." []
synonym: "9-beta-D-ribofuranosyl-3,9-dihydro-1H-purine-2,6-dione" EXACT [ChEBI:]
synonym: "xanthosine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthosine" EXACT [KEGG COMPOUND:]
synonym: "xanthosine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBORTCNDUKBEOP-BIYARJHMDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:146-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01762 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC11H15N4O6/h12-13H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYPRQIWERSQQNL-MEFLFJHYDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16352 "KEGG COMPOUND"
xref: Beilstein:3713375 "Beilstein Registry Number"
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: "uric acid riboside" EXACT [ChemIDplus:]
synonym: "uric acid ribonucleoside" EXACT [ChemIDplus:]
synonym: "3-ribosyluric acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "Urate-3-ribonucleoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFGPUMDDJCTHOI-JVEQZYQRDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:900193 "Beilstein Registry Number"
xref: ChemIDplus:2124-54-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05513 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRFDFDQNRIGZOW-JVEQZYQRDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:847585 "Beilstein Registry Number"
is_a: CHEBI:50549

[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:16009
name: 9-riburonosyladenine
alt_id: CHEBI:12273
alt_id: CHEBI:2337
def: "A purine nucleoside that has formula C10H11N5O5." []
synonym: "adenosine 5'-carboxylic acid" EXACT [ChemIDplus:]
synonym: "1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronic acid" EXACT [ChemIDplus:]
synonym: "9-beta-D-ribofuranuronosyladenine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-beta-D-ribofuranuronosyl-9H-purin-6-amine" EXACT [IUPAC:]
synonym: "adenosine-5'-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Ado-5'-COOH" EXACT [ChemIDplus:]
synonym: "9-riburonosyladenine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBYWUFHJUDTSOC-NSGFPBPLDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:627742 "Beilstein Registry Number"
xref: ChemIDplus:3415-09-6 "CAS Registry Number"
is_a: CHEBI:26394
relationship: has_functional_parent CHEBI:16708


[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" EXACT [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)n2cnc3C(=O)NC=Nc23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YALKLGGFZOUJBN-FHZBIVHLDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11631 "KEGG COMPOUND"
is_a: CHEBI:26394
relationship: has_functional_parent CHEBI:17368


[Term]
id: CHEBI:26440
name: pyrimidine nucleoside
synonym: "pyrimidine nucleosides" EXACT [ChEBI:]
is_a: CHEBI:33838
is_a: CHEBI:39447

[Term]
id: CHEBI:39446
name: pyrimidine ribonucleosides
alt_id: CHEBI:7263
alt_id: CHEBI:13784
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
alt_id: CHEBI:615736
def: "A pyrimidine ribonucleoside that has formula C9H12N2O5." []
synonym: "pyrimidin-2-one beta-ribofuranoside" EXACT [ChemIDplus:]
synonym: "1-beta-D-ribofuranosyl-2(1H)-pyrimidinone" EXACT [ChemIDplus:]
synonym: "Zebularine" EXACT [ChemIDplus:]
synonym: "pyrimidin-2-one ribonucleoside" EXACT [ChemIDplus:]
synonym: "1-beta-D-ribofuranosylpyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyrimidin-2-one beta-D-ribofuranoside" EXACT [ChemIDplus:]
synonym: "C9H12N2O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cccnc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPQZTTQVRYEKCR-WCTZXXKLBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:751056 "Beilstein Registry Number"
xref: ChemIDplus:3690-10-6 "CAS Registry Number"
is_a: CHEBI:39446

[Term]
id: CHEBI:41988
name: 3,4-dihydrozebularine
relationship: has_functional_parent CHEBI:46938

[Term]
id: CHEBI:23524
name: cytidines
is_a: CHEBI:39446
relationship: has_functional_parent CHEBI:16040

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHFUOMFWUGWKKO-SPSYLGNVDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:542509 "Beilstein Registry Number"
xref: ChemIDplus:13239-97-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCZUPRDAAVVBSO-OAIPPBNVDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23524

[Term]
id: CHEBI:17562
name: cytidine
alt_id: CHEBI:14063
alt_id: CHEBI:4053
alt_id: CHEBI:260741
alt_id: CHEBI:41649
alt_id: CHEBI:23515
def: "A cytidine that has formula C9H13N3O5." []
synonym: "4-amino-1-beta-D-ribofuranosylpyrimidin-2(1H)-one" EXACT [ChEBI:]
synonym: "1beta-D-ribofuranosylcytosine" EXACT [NIST Chemistry WebBook:]
synonym: "Cyd" EXACT [CBN:]
synonym: "Zytidin" EXACT [ChEBI:]
synonym: "cytidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-1beta-D-ribofuranosyl-2(1H)-pyrimidinone" EXACT [NIST Chemistry WebBook:]
synonym: "Cytidin" EXACT [ChEBI:]
synonym: "Cytidine" EXACT [KEGG COMPOUND:]
synonym: "4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE" EXACT [MSDchem:]
synonym: "C9H13N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHDGCWIWMRVCDJ-SPSYLGNVDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65-46-3 "CAS Registry Number"
xref: Gmelin:84763 "Gmelin Registry Number"
xref: Beilstein:89173 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00475 "KEGG COMPOUND"
xref: KEGG COMPOUND:65-46-3 "CAS Registry Number"
xref: MSDchem:CTN "MSDchem"
xref: NIST Chemistry WebBook:65-46-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16040
is_a: CHEBI:23524

[Term]
id: CHEBI:25294
name: methylcytidine
is_a: CHEBI:23524

[Term]
id: CHEBI:19228
name: 2'-O-methylcytidine
alt_id: CHEBI:398509
def: "A methylcytidine that has formula C10H15N3O5." []
synonym: "O(2')-Methylcytidine" EXACT [ChemIDplus:]
synonym: "O(2')-methylcytidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFCQJGFZUQFYRF-AHACEJTADB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-72-9 "CAS Registry Number"
xref: Beilstein:619844 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C10H15N3O5" RELATED FORMULA [ChEBI:]
synonym: "Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDPUKVRQKWBSPK-ZOQUXTDFBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-64-9 "CAS Registry Number"
xref: Beilstein:620605 "Beilstein Registry Number"
is_a: CHEBI:25294

[Term]
id: CHEBI:20607
name: 5-methylcytidine
alt_id: CHEBI:216684
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAYHVCMSTBRABG-XBFWTDFSDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2140-61-6 "CAS Registry Number"
xref: Beilstein:89657 "Beilstein Registry Number"
is_a: CHEBI:25294

[Term]
id: CHEBI:38190
name: 5-fluorocytidine
alt_id: CHEBI:599323
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=STRZQWQNZQMHQR-OJZCRSBFDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2341-22-2 "CAS Registry Number"
xref: Beilstein:621109 "Beilstein Registry Number"
xref: Beilstein:621779 "Beilstein Registry Number"
is_a: CHEBI:37143
is_a: CHEBI:23524

[Term]
id: CHEBI:27242
name: uridines
is_a: CHEBI:39446
relationship: has_functional_parent CHEBI:17568

[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
synonym: "methyluridines" EXACT [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:26978
name: thiouridine
synonym: "thiouridines" EXACT [ChEBI:]
is_a: CHEBI:27242

[Term]
id: CHEBI:20480
name: 4-thiouridine
is_a: CHEBI:26978

[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" EXACT [ChemIDplus:]
synonym: "5-methyl-2-thiouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl thiouridine" EXACT [ChEBI:]
synonym: "C10H14N2O5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNNBPMAXGYBMHM-QKDOYTRWDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32738-09-3 "CAS Registry Number"
is_a: CHEBI:26978

[Term]
id: CHEBI:16704
name: uridine
alt_id: CHEBI:46386
alt_id: CHEBI:261181
alt_id: CHEBI:27227
alt_id: CHEBI:9893
alt_id: CHEBI:15296
def: "An uridine that has formula C9H12N2O6." []
synonym: "Urd" EXACT [CBN:]
synonym: "Uridin" EXACT [ChemIDplus:]
synonym: "1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" EXACT [ChEBI:]
synonym: "uridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "uracil riboside" EXACT [UniProt:]
synonym: "URIDINE" EXACT [MSDchem:]
synonym: "Uridine" EXACT [KEGG COMPOUND:]
synonym: "C9H12N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRTQHJPVMGBUCF-XPECWITRDL" EXACT InChIKey [ChEBI:]
xref: Gmelin:397474 "Gmelin Registry Number"
xref: Beilstein:754904 "Beilstein Registry Number"
xref: MSDchem:URI "MSDchem"
xref: ChemIDplus:58-96-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00299 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-96-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:27242

[Term]
id: CHEBI:39913
name: 5'-O-(dihydroxyphosphanyl)-2'-O-\{2-[2-(dimethylamino)ethoxy]ethyl\}-5-methyluridine
is_a: CHEBI:48135
relationship: has_functional_parent CHEBI:16704

[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: "An uridine that has formula C9H11BrN2O6." []
synonym: "5-bromouridine" EXACT [ChEBI:]
synonym: "5-bromo-1-beta-D-ribofuranosylpyrimidine-2,4(1H,3H)-dione" EXACT [ChEBI:]
synonym: "5-bromouridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-beta-ribofuranosyl-5-bromo-uracil" EXACT [ChemIDplus:]
synonym: "C9H11BrN2O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(Br)C(=O)NC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGFIRQJZCNVMCW-OPTMDVTPDS" EXACT InChIKey [ChEBI:]
xref: Gmelin:723432 "Gmelin Registry Number"
xref: Beilstein:33664 "Beilstein Registry Number"
xref: ChemIDplus:957-75-5 "CAS Registry Number"
is_a: CHEBI:27242
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:22905
name: blasticidin
synonym: "blasticidins" EXACT [ChEBI:]
relationship: has_role CHEBI:25605
is_a: CHEBI:26440

[Term]
id: CHEBI:15353
name: blasticidin S
alt_id: CHEBI:582922
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 [UniProt:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20,22,27H,19,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXNPLSGKWMLZPZ-JEARSSAZDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2079-00-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02010 "KEGG COMPOUND"
relationship: has_role CHEBI:24127
relationship: is_conjugate_base_of CHEBI:57289
is_a: CHEBI:22905

[Term]
id: CHEBI:16251
name: deaminohydroxyblasticidin S
alt_id: CHEBI:4341
alt_id: CHEBI:14106
alt_id: CHEBI:23568
def: "A blasticidin that has formula C17H25N7O6." []
synonym: "Desaminohydroxyblasticidin-S" EXACT [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: "deaminohydroxyblasticidin S" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19,21-22,27H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=REIIQZAQCCFGIJ-VKYFGQFHDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03860 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23-24,30H,20,22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKMQGSAQSNGBOY-DGCNEKNRDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02808 "KEGG COMPOUND"
is_a: CHEBI:22905

[Term]
id: CHEBI:30821
name: ribothymidine
alt_id: CHEBI:269729
def: "A pyrimidine nucleoside that has formula C10H14N2O6." []
synonym: "5-methyluridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O6" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWRXFEITVBNRMK-QKDOYTRWDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1463-10-1 "CAS Registry Number"
is_a: CHEBI:26440

[Term]
id: CHEBI:18254
name: ribonucleoside
alt_id: CHEBI:13015
alt_id: CHEBI:4240
alt_id: CHEBI:26560
alt_id: CHEBI:8844
alt_id: CHEBI:21085
alt_id: CHEBI:13014
synonym: "ribonucleosides" EXACT [ChEBI:]
synonym: "Ribonucleoside" EXACT [KEGG COMPOUND:]
synonym: "C5H9O4R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00911 "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" EXACT [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:33494
name: nucleosidyl group
def: "A nucleosidyl group is a group formed by loss of OH from a nucleoside molecule." []
synonym: "nucleosidyl groups" EXACT [ChEBI:]
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:33838

[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" EXACT [ChEBI:]
synonym: "guanosyl groups" EXACT [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" EXACT [ChEBI:]
synonym: "inosyl group" EXACT [ChEBI:]
synonym: "inosyl groups" EXACT [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" EXACT [ChEBI:]
synonym: "thymidyl" EXACT [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" EXACT [ChEBI:]
synonym: "adenosyl groups" EXACT [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" EXACT [ChEBI:]
synonym: "uridyl" EXACT [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" EXACT [ChEBI:]
synonym: "cytidyl group" EXACT [ChEBI:]
synonym: "cytidyl groups" EXACT [ChEBI:]
synonym: "C9H12N3O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33494

[Term]
id: CHEBI:15704
name: 6-alkylamino-7-beta-D-glucosylpurine
alt_id: CHEBI:21879
alt_id: CHEBI:7414
alt_id: CHEBI:12668
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" EXACT [ChEBI:]
synonym: "N6-Alkylaminopurine-7-beta-D-glucoside" EXACT [KEGG COMPOUND:]
synonym: "C11H14N5O5R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04422 "KEGG COMPOUND"
is_a: CHEBI:17524
is_a: CHEBI:21731

[Term]
id: CHEBI:20786
name: 7-beta-D-glucosyldihydrozeatin
is_a: CHEBI:38638
is_a: CHEBI:15704

[Term]
id: CHEBI:36979
name: N-glycosylpyridine
synonym: "N-glycosylpyridines" EXACT [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:26421

[Term]
id: CHEBI:25533
name: N-glycosylnicotinate
is_a: CHEBI:36979
relationship: has_functional_parent CHEBI:32544

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-YBTJCZCIBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4157144 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-KAMPLNKDBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:7390118 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H16NO7/h18H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-UMEFLGBTDA" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H16NO7/h18H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRXJVFIHZPTDKA-GYJGPRDMDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:6742482 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03003 "KEGG COMPOUND"
is_a: CHEBI:7285
relationship: is_conjugate_acid_of CHEBI:49125

[Term]
id: CHEBI:29114
name: 2,5-diamino-4-hydroxy-6-(5-phosphoribosylamino)pyrimidine
alt_id: CHEBI:19368
alt_id: CHEBI:927
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" EXACT [ChEBI:]
synonym: "2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine" EXACT [ChEBI:]
synonym: "2,5-Diamino-6-hydroxy-4-(5'-phosphoribosylamino)-pyrimidine" EXACT [KEGG COMPOUND:]
synonym: "2,5-diamino-6-hydroxy-4-(5-phosphoribosylamino)-pyrimidine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,17-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCLCLRXKNJCOJD-APHKNDMLDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01304 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-N-formylglycinamidine" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosyl-N-formylglycinamidine" EXACT [KEGG COMPOUND:]
synonym: "2-(Formamido)-N1-(5-phospho-D-ribosyl)acetamidine" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosylformylglycinamidine" EXACT [KEGG COMPOUND:]
synonym: "2-(formamido)-N(1)-(5-phospho-D-ribosyl)acetamidine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-11,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMCOGCVKOAOZQM-SBAMVPSUDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04640 "KEGG COMPOUND"
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:35359
relationship: is_conjugate_acid_of CHEBI:58478

[Term]
id: CHEBI:929
name: 2,5-diamino-3,4-dihydro-4-oxo-6-(5-triphosphoribosylamino)pyrimidine
def: "A ribose 5-triphosphate compound having a 2,5-diamino-6-oxo-1,6-dihydropyrimidin-4-ylamino substituent at the 1-position." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14,18-19,21,23H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRXOALRUOMUPMC-ZKNQOOFSDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05923 "KEGG COMPOUND"
is_a: CHEBI:21731
is_a: CHEBI:26563
is_a: CHEBI:38337
is_a: CHEBI:38338

[Term]
id: CHEBI:18337
name: 5-amino-6-(5-phosphoribosylamino)uracil
alt_id: CHEBI:20546
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" EXACT [UniProt:]
synonym: "5-Amino-6-(5'-phosphoribosylamino)uracil" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-6-(ribosylamino)-2,4-(1H,3H)-pyrimidinedione 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-6-(5-phosphoribosylamino)uracil" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZEXYCAGPMYXLX-DYRZQWKBDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01268 "KEGG COMPOUND"
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:1983
alt_id: CHEBI:20499
alt_id: CHEBI:12623
def: "A ribose monophosphate that has formula C7H15N2O8P." []
synonym: "Glycineamide ribonucleotide" EXACT [ChemIDplus:]
synonym: "N-glycyl-5-O-phosphono-D-ribofuranosylamine" EXACT [ChEBI:]
synonym: "N-glycyl-D-ribofuranosylamine 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5'-Phosphoribosylglycineamide" EXACT [ChemIDplus:]
synonym: "Glycineamideribotide" EXACT [ChemIDplus:]
synonym: "Glycinamide ribonucleotide" EXACT [KEGG COMPOUND:]
synonym: "GAR" EXACT [KEGG COMPOUND:]
synonym: "5'-Phosphoribosylglycinamide" EXACT [KEGG COMPOUND:]
synonym: "N1-(5-Phospho-D-ribosyl)glycinamide" EXACT [KEGG COMPOUND:]
synonym: "C7H15N2O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBQMLSFOUZUIOB-CFHSDDPIDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03838 "KEGG COMPOUND"
is_a: CHEBI:35159
is_a: CHEBI:21731
relationship: is_conjugate_acid_of CHEBI:58457

[Term]
id: CHEBI:38638
name: N-glycosyldihydrozeatin
synonym: "N-glycosyldihydrozeatins" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:17874
is_a: CHEBI:21731

[Term]
id: CHEBI:19967
name: 3-beta-D-glucosyldihydrozeatin
is_a: CHEBI:38638

[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:26567
name: N-ribosyl-N(6)-isopentenyladenine
is_a: CHEBI:38643
relationship: has_role CHEBI:23530
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:38645
name: N-glycosylzeatin
synonym: "N-glycosylzeatins" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:15333
is_a: CHEBI:21731

[Term]
id: CHEBI:20821
name: 9-beta-D-glucosylzeatin
is_a: CHEBI:24289
is_a: CHEBI:38645

[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:20822
name: 9-beta-D-glucosyl-N(6)-isopentenyladenine
is_a: CHEBI:24289
is_a: CHEBI:21731

[Term]
id: CHEBI:20785
name: 7-beta-D-glucosyl-N(6)-isopentenyladenine
is_a: CHEBI:24289
is_a: CHEBI:21731

[Term]
id: CHEBI:39304
name: coformycins
relationship: has_role CHEBI:25605
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:14013
alt_id: CHEBI:3810
alt_id: CHEBI:23358
def: "A coformycin that has formula C11H16N4O5." []
synonym: "(8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "coformycin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOOVTUPUBVHMPG-BHCMWXLGDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01677 "KEGG COMPOUND"
xref: KEGG COMPOUND:11033-22-0 "CAS Registry Number"
is_a: CHEBI:39304


[Term]
id: CHEBI:16299
name: dehydrocoformycin
alt_id: CHEBI:12269
alt_id: CHEBI:2324
alt_id: CHEBI:20811
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" EXACT [UniProt:]
synonym: "8-Oxocoformycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PICFAMQFTUCMDC-AIWWCKTDDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02243 "KEGG COMPOUND"
is_a: CHEBI:39304

[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:47917
name: 1-ribosylbenzimidazole
synonym: "1-ribosylbenzimidazoles" EXACT [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:22715

[Term]
id: CHEBI:16837
name: alpha-ribazole 5'-phosphate
alt_id: CHEBI:45255
alt_id: CHEBI:7355
alt_id: CHEBI:45218
alt_id: CHEBI:30599
alt_id: CHEBI:12622
alt_id: CHEBI:21797
def: "A dimethylbenzimidazole that has formula C14H19N2O7P." []
synonym: "alpha-ribazole-5'-P" EXACT [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" EXACT [ChemIDplus:]
synonym: "PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER" EXACT [MSDchem:]
synonym: "N1-(5-Phospho-alpha-D-ribosyl)-5,6-dimethylbenzimidazole" EXACT [KEGG COMPOUND:]
synonym: "ALPHA-RIBAZOLE-5'-PHOSPHATE" EXACT [MSDchem:]
synonym: "N(1)-(5-phosphoribosyl)-5,6-dimethylbenzimidazole" EXACT [ChemIDplus:]
synonym: "alpha-ribazole 5'-phosphate" EXACT [IUBMB:]
synonym: "C14H19N2O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2ncn([C@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMRGXEJKZPRBPJ-SZZIEQPWDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:627989 "Beilstein Registry Number"
xref: MSDchem:RIC "MSDchem"
xref: KEGG COMPOUND:C04778 "KEGG COMPOUND"
xref: MSDchem:RBZ "MSDchem"
xref: ChemIDplus:975-91-7 "CAS Registry Number"
is_a: CHEBI:35159
is_a: CHEBI:47917
relationship: has_functional_parent CHEBI:10329

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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLRUKOJSWOKCPP-SYQHCUMBBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:132-13-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05775 "KEGG COMPOUND"
xref: Beilstein:91101 "Beilstein Registry Number"
is_a: CHEBI:47917
is_a: CHEBI:23809

[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: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: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: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:47919
name: 1-(2-deoxyribosyl)benzimidazole
synonym: "1-(2-deoxyribosyl)benzimidazoles" EXACT [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:22715

[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:46515
name: 9-beta-D-xylofuranosyladenine
is_a: CHEBI:21731
relationship: has_functional_parent CHEBI:16708

[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" EXACT [MSDchem:]
synonym: "7-iodo-7,8-dihydro-8-aza-7-deazaadenosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPMOTTQXPAXTMS-AZPQPJOADT" EXACT InChIKey [ChEBI:]
xref: MSDchem:RPP "MSDchem"
is_a: CHEBI:38669
is_a: CHEBI:21731
is_a: CHEBI:37142

[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: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:48009
name: N-glycosyl-1,3,5-triazine
synonym: "N-glycosyl-1,3,5-triazines" EXACT [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:26588

[Term]
id: CHEBI:2038
name: 5-azacytidine
alt_id: CHEBI:518401
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" EXACT [ChemIDplus:]
synonym: "Azacitidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMUSYJAQQFHJEW-QUSQBIOGDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:320-67-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11262 "KEGG COMPOUND"
is_a: CHEBI:48009

[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:48018
name: N-glycosyl-1,2,4-triazine
synonym: "N-glycosyl-1,2,4-triazines" EXACT [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:39410

[Term]
id: CHEBI:35668
name: 6-azauridine
alt_id: CHEBI:518921
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" EXACT [ChemIDplus:]
synonym: "Azauridine" EXACT [ChemIDplus:]
synonym: "6-Azauracil 1-riboside" EXACT [ChemIDplus:]
synonym: "6-azauridine" EXACT [ChEBI:]
synonym: "2beta-D-Ribofuranosyl-as-triazine-3,5(2H,4H)-dione" EXACT [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" EXACT [ChemIDplus:]
synonym: "C8H11N3O6" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ncc(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYXSYVWAUAUWLD-NODAOLHPDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54-25-1 "CAS Registry Number"
xref: Beilstein:32281 "Beilstein Registry Number"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35221
is_a: CHEBI:48018

[Term]
id: CHEBI:585184
name: 7-beta-D-ribofuranosyl-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
alt_id: CHEBI:39533
is_a: CHEBI:21731
relationship: has_functional_parent CHEBI:29368
is_a: CHEBI:48035

[Term]
id: CHEBI:48036
name: N-glycosylpyrrolopyrimidine
synonym: "N-glycosylpyrrolopyrimidines" EXACT [ChEBI:]
is_a: CHEBI:38670
is_a: CHEBI:21731

[Term]
id: CHEBI:205935
name: 7-(5-deoxy-beta-D-ribofuranosyl)-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-amine
alt_id: CHEBI:40125
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:108682
name: 7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
alt_id: CHEBI:45836
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
relationship: is_tautomer_of CHEBI:40112
relationship: is_tautomer_of CHEBI:40052

[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
relationship: is_tautomer_of CHEBI:40052
relationship: is_tautomer_of CHEBI:40100

[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
relationship: is_tautomer_of CHEBI:40112
relationship: is_tautomer_of CHEBI:40100

[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:48267
name: tubercidin
def: "A N-glycosylpyrrolopyrimidine that has formula C11H14N4O4." []
synonym: "Sparsomycin A" EXACT [ChemIDplus:]
synonym: "7-Deazaadenosine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDZZVAMISRMYHH-CABCFEGTDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:69-33-0 "CAS Registry Number"
xref: Beilstein:38498 "Beilstein Registry Number"
is_a: CHEBI:48036
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:40167
name: 5-iodotubercidin
alt_id: CHEBI:260386
alt_id: CHEBI:290321
def: "An organoiodine compound that has formula C11H13IN4O4." []
synonym: "(2R,3R,4S,5R)-2-(4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol" EXACT [MSDchem:]
synonym: "7-iodo-7-deazaadenosine" EXACT [ChEBI:]
synonym: "5-iodo-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-iodotubercidin" EXACT [ChEBI:]
synonym: "C11H13IN4O4" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ncnc2n(cc(I)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHSIXKUPQCKWBY-UQZPRPQXDD" EXACT InChIKey [ChEBI:]
xref: MSDchem:5ID "MSDchem"
xref: ChemIDplus:24386-93-4 "CAS Registry Number"
is_a: CHEBI:37142
relationship: has_functional_parent CHEBI:48267

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUSMORJRYZFLSS-RSJOWCBRBQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:21731

[Term]
id: CHEBI:41421
name: 9-beta-D-erythrofuranosyladenine
relationship: has_functional_parent CHEBI:16708
is_a: CHEBI:21731

[Term]
id: CHEBI:48117
name: 1-glycosylimidazole
synonym: "1-glycosylimidazoles" EXACT [ChEBI:]
is_a: CHEBI:24780
is_a: CHEBI:21731

[Term]
id: CHEBI:47895
name: 1-(2-deoxyribosyl)imidazole
synonym: "1-(2-deoxyribosyl)imidazoles" EXACT [ChEBI:]
is_a: CHEBI:48117

[Term]
id: CHEBI:37293
name: 1-ribosylimidazole
synonym: "1-ribosylimidazoles" EXACT [ChEBI:]
is_a: CHEBI:48117

[Term]
id: CHEBI:37292
name: 1-(phosphoribosyl)imidazole
synonym: "1-(phosphoribosyl)imidazoles" EXACT [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:18969
alt_id: CHEBI:12101
alt_id: CHEBI:2655
def: "An aminoimidazole that has formula C8H14N3O7P." []
synonym: "1-(5-O-phosphono-D-ribofuranosyl)-1H-imidazol-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(5'-phosphoribosyl)-5-aminoimidazole" EXACT [ChEBI:]
synonym: "5'-Phosphoribosyl-5-aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "AIR" EXACT [KEGG COMPOUND:]
synonym: "1-(5'-Phosphoribosyl)-5-aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "Aminoimidazole ribotide" EXACT [KEGG COMPOUND:]
synonym: "1-(5-Phospho-D-ribosyl)-5-aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-1-(5-phospho-D-ribosyl)imidazole" EXACT [KEGG COMPOUND:]
synonym: "C8H14N3O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cncn1C1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDACUKOKVHBVHJ-XQRWQVHODC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:25635-88-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03373 "KEGG COMPOUND"
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:42351
name: 1,2-dideoxy-[5-([9-hydroxyaflatoxin(B2)-8-yl]formylamino)isocytosin-6-ylamino]ribofuranose 5-monophosphate
relationship: has_functional_parent CHEBI:48209
is_a: CHEBI:21731
relationship: has_functional_parent CHEBI:55502
is_a: CHEBI:47894

[Term]
id: CHEBI:585173
name: 7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide
alt_id: CHEBI:40414
is_a: CHEBI:48035
is_a: CHEBI:21731
is_a: CHEBI:35159
is_a: CHEBI:51871

[Term]
id: CHEBI:26568
name: ribosylamine
is_a: CHEBI:21731

[Term]
id: CHEBI:17284
name: 5-phospho-D-ribosylamine
alt_id: CHEBI:12162
alt_id: CHEBI:12165
def: "A ribosylamine that has formula C5H12NO7P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKCBPEVYGOQGJN-ZWPCRUHNDC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35159
is_a: CHEBI:26568


[Term]
id: CHEBI:37737
name: 5-phospho-beta-D-ribosylamine
alt_id: CHEBI:42834
alt_id: CHEBI:12161
alt_id: CHEBI:20626
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKCBPEVYGOQGJN-MGGMCEATDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03090 "KEGG COMPOUND"
is_a: CHEBI:17284
relationship: is_conjugate_acid_of CHEBI:58681

[Term]
id: CHEBI:52402
name: 2,5-diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one
def: "A pyrimidone that has formula C9H18N5O8P." []
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: "C9H18N5O8P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(CNc1nc(N)[nH]c(=O)c1N)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14,19-20H,11H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=ACIVVGBVOVHFPQ-JDHYSHHODV" RELATED InChIKey [ChEBI:]
is_a: CHEBI:21731
is_a: CHEBI:38338
is_a: CHEBI:38337


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEHOIJJIZXRMAN-DTGRVKIQDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:4732638 "Beilstein Registry Number"
xref: ChemIDplus:93908-02-2 "CAS Registry Number"
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNPBOGAWNUIKAO-RZQZBALZDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9461416 "Beilstein Registry Number"
is_a: CHEBI:36683
is_a: CHEBI:51915
is_a: CHEBI:21731
is_a: CHEBI:51914

[Term]
id: CHEBI:35275
name: S-glycosyl compound
alt_id: CHEBI:22048
alt_id: CHEBI:33577
synonym: "S-glycosyl compound" EXACT [ChEBI:]
synonym: "S-glycosyl compounds" EXACT [ChEBI:]
synonym: "thioglycosides" EXACT [JCBN:]
synonym: "thioglycoside" EXACT [JCBN:]
is_a: CHEBI:23008
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" EXACT INN [ChemIDplus:]
synonym: "2,3,4,6-Tetra-O-acetyl-1-thio-beta-D-glucopyranosato-S (triethylphosphine)gold" EXACT [ChemIDplus:]
synonym: "Triethylphosphine gold" EXACT [ChemIDplus:]
synonym: "(1-Thio-beta-D-glucopyranosato)(triethylphosphine)gold 2,3,4,6-tetraacetate" EXACT [ChemIDplus:]
synonym: "auranofina" EXACT INN [ChemIDplus:]
synonym: "auranofine" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H19O9S.C6H15P.Au/h24h;;/q-1;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUJRCFUBUPVWSZ-JHEAIDGDDF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00237 "KEGG DRUG"
xref: DrugBank:DB00995 "DrugBank"
xref: KEGG DRUG:34031-32-8 "CAS Registry Number"
xref: Beilstein:8187029 "Beilstein Registry Number"
xref: Gmelin:294107 "Gmelin Registry Number"
xref: DrugBank:34031-32-8 "CAS Registry Number"
xref: Gmelin:112479 "Gmelin Registry Number"
xref: Patent:DE2051495 "Patent"
xref: Patent:US3635945 "Patent"
xref: ChemIDplus:34031-32-8 "CAS Registry Number"
is_a: CHEBI:33971
relationship: has_role CHEBI:35842
is_a: CHEBI:35275

[Term]
id: CHEBI:26816
name: carbohydrate phosphate
synonym: "carbohydrate phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:23008
is_a: CHEBI:37734

[Term]
id: CHEBI:22300
name: aldonic acid phosphate
synonym: "aldonic acid phosphates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:22300

[Term]
id: CHEBI:48928
name: 6-phospho-D-gluconic acid
alt_id: CHEBI:2231
alt_id: CHEBI:33851
alt_id: CHEBI:40282
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIRSGZKFKXLSJQ-ZDCMNOGBDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:921-62-0 "CAS Registry Number"
xref: Beilstein:1729373 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00345 "KEGG COMPOUND"
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
synonym: "glycerophosphate" EXACT [ChEBI:]
synonym: "glyceric acid phosphates" EXACT [ChEBI:]
is_a: CHEBI:22300

[Term]
id: CHEBI:22902
name: bisphosphoglyceric acid
synonym: "bisphosphoglyceric acid" EXACT [ChEBI:]
synonym: "bisphosphoglyceric acids" EXACT [ChEBI:]
is_a: CHEBI:24346

[Term]
id: CHEBI:25405
name: monophosphoglyceric acid
synonym: "monophosphoglyceric acid" EXACT [ChEBI:]
synonym: "monophosphoglyceric acids" EXACT [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 monophosphoglyceric acid that has formula C9H17O12P." []
synonym: "2-(alpha-D-mannopyranosyloxy)-3-(phosphonooxy)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(alpha-D-Mannosyl)-3-phosphoglycerate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJDBNSZFZDWPFL-SCLNRSBDDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11516 "KEGG COMPOUND"
is_a: CHEBI:25405


[Term]
id: CHEBI:37392
name: ribonic acid phosphate
synonym: "ribonic acid phosphates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZXOHUILRHRQJ-VLPMYPOQDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:10165248 "Beilstein Registry Number"
is_a: CHEBI:49064
relationship: is_enantiomer_of CHEBI:41917

[Term]
id: CHEBI:33447
name: phospho sugar
alt_id: CHEBI:9320
alt_id: CHEBI:15132
alt_id: CHEBI:26086
alt_id: CHEBI:25406
synonym: "phospho sugars" EXACT [ChEBI:]
synonym: "phosphosugars" EXACT [ChEBI:]
synonym: "phospho sugar" EXACT [ChEBI:]
synonym: "phosphosugar" EXACT [ChEBI:]
synonym: "sugar phosphate" EXACT [UniProt:]
synonym: "monosaccharide phosphates" EXACT [ChEBI:]
synonym: "monosaccharide phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816
is_a: CHEBI:35381

[Term]
id: CHEBI:22529
name: amino sugar phosphate
synonym: "amino sugar phosphates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:22529

[Term]
id: CHEBI:24154
name: galactosamine phosphate
synonym: "galactosamine phosphates" EXACT [ChEBI:]
synonym: "galactosamine phosphate" EXACT [ChEBI:]
is_a: CHEBI:24584

[Term]
id: CHEBI:28207
name: D-galactosamine 1-phosphate
alt_id: CHEBI:4136
alt_id: CHEBI:20952
def: "A galactosamine phosphate that has formula C6H14NO8P." []
synonym: "2-amino-2-deoxy-1-O-phosphono-D-galactopyranose" EXACT [IUPAC:]
synonym: "Galn-1-P" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMJBYRVFGYXULK-GJYIKKEDDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26401-96-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03783 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28328
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-DNHPGMGZDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:10280502 "Beilstein Registry Number"
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: "N-acetyl-alpha-D-galactosamine 1-phosphate" EXACT [UniProt:]
synonym: "N-ACETYL-ALPHA-D-GALACTOSAMINE 1-PHOSPHATE" EXACT [MSDchem:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-HTORXGCXDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1352736 "Beilstein Registry Number"
xref: MSDchem:NG1 "MSDchem"
is_a: CHEBI:55404

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-RVOHVVBZDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55404

[Term]
id: CHEBI:18232
name: D-galactosamine 6-phosphate
alt_id: CHEBI:4137
alt_id: CHEBI:12934
alt_id: CHEBI:20953
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-GJYIKKEDDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06377 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28328
is_a: CHEBI:24154

[Term]
id: CHEBI:18207
name: N-acetyl-D-galactosamine 6-phosphate
alt_id: CHEBI:7111
alt_id: CHEBI:21503
alt_id: CHEBI:12451
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 [KEGG COMPOUND:]
synonym: "N-acetyl-D-galactosamine 6-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-DNHPGMGZDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06376 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28328
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" EXACT [ChEBI:]
synonym: "glucosamine phosphate" EXACT [ChEBI:]
is_a: CHEBI:24584

[Term]
id: CHEBI:27625
name: alpha-D-glucosamine 1-phosphate
alt_id: CHEBI:4163
alt_id: CHEBI:12316
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" EXACT [IUPAC:]
synonym: "2-amino-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucosamine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-Glucosamine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "GLUCOSAMINE 1-PHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMJBYRVFGYXULK-FSINZILFDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06156 "KEGG COMPOUND"
xref: MSDchem:GP1 "MSDchem"
xref: Beilstein:22947 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:44678
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:12542
alt_id: CHEBI:42925
alt_id: CHEBI:12443
alt_id: CHEBI:7163
alt_id: CHEBI:21573
def: "A 2-acetamido-2-deoxy-D-glucopyranose 1-phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose" EXACT [IUPAC:]
synonym: "2-acetamido-2-deoxy-alpha-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-alpha-D-glucosamine 1-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "2-(ACETYLAMINO)-2-DEOXY-1-O-PHOSPHONO-ALPHA-D-GLUCOPYRANOSE" EXACT [MSDchem:]
synonym: "N-Acetyl-alpha-D-glucosamine 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-acetyl-alpha-D-glucosamine 1-phosphate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-FZTXASCUDA" EXACT InChIKey [ChEBI:]
xref: MSDchem:GN1 "MSDchem"
xref: KEGG COMPOUND:C04501 "KEGG COMPOUND"
xref: Beilstein:39843 "Beilstein Registry Number"
is_a: CHEBI:7125
relationship: has_functional_parent CHEBI:27625


[Term]
id: CHEBI:21637
name: N-acyl-D-glucosamine phosphate
synonym: "N-acyl-D-glucosamine phosphates" EXACT [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" EXACT [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:7124
alt_id: CHEBI:21518
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,13-14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBYIPZVSBSKNQR-OUARJNMHDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04461 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17315
is_a: CHEBI:21634

[Term]
id: CHEBI:21635
name: N-acyl-D-glucosamine 1-phosphate
synonym: "N-acyl-D-glucosamine 1-phosphates" EXACT [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: "A N-acyl-D-glucosamine 1-phosphate that has formula C34H66NO12P." []
synonym: "2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphono-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" EXACT [UniProt:]
synonym: "Lipid X" EXACT [KEGG COMPOUND:]
synonym: "2,3-Bis(beta-hydoroxymyristoyl)-beta-D-glucosaminyl 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2,3-Bis(3-hydroxytetradecanoyl)-beta-D-glucosaminyl 1-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35,42-43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEHQDWUWJVPREQ-YIAMEXMODG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4629355 "Beilstein Registry Number"
xref: LIPID MAPS:LMSL01020001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04824 "KEGG COMPOUND"
xref: ChemIDplus:86559-73-1 "CAS Registry Number"
is_a: CHEBI:21635


[Term]
id: CHEBI:16511
name: N-acetyl-D-glucosaminyl undecaprenyl diphosphate
alt_id: CHEBI:12570
alt_id: CHEBI:7137
alt_id: CHEBI:21536
is_a: CHEBI:26185
is_a: CHEBI:21635

[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)" EXACT [ChemIDplus:]
synonym: "2-acetamido-2-deoxy-1-O-phosphono-D-glucopyranose" EXACT [IUPAC:]
synonym: "N-acetylglucosamine-1-phosphate" EXACT [ChemIDplus:]
synonym: "N-Acetyl-D-glucosamine 1-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-GIKUEEJQDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04256 "KEGG COMPOUND"
xref: Beilstein:8433854 "Beilstein Registry Number"
xref: ChemIDplus:6866-69-9 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-AYXGEMCZDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1352735 "Beilstein Registry Number"
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
synonym: "N-acyl-D-glucosamine 6-phosphates" EXACT [ChEBI:]
synonym: "N-Acyl-D-glucosamine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-acyl-D-glucosamine 6-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C04136 "KEGG COMPOUND"
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: "A N-acyl-D-glucosamine 6-phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-glucopyranose" EXACT [ChEBI:]
synonym: "2-acetamido-2-deoxy-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-glucosamine 6-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,8u/m1/s1/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-GXZGRIQCDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00357 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17315

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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRGMHAYQAZFZDJ-FZTXASCUDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4524841 "Beilstein Registry Number"
is_a: CHEBI:15784


[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" EXACT [IUPAC:]
synonym: "D-glucosamine 6-phosphate" EXACT [UniProt:]
synonym: "C6H14NO8P" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:17315
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: "D-glucosamine 6-phosphate" RELATED [UniProt:]
synonym: "2-amino-2-deoxy-6-O-phosphono-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-MDUPLOCHDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2334881 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "alpha-D-glucosamine 6-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "alpha-D-glucosamine 6-phosphate" EXACT [UniProt:]
synonym: "GLUCOSAMINE 6-PHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHMJOUIAFHJHBW-PDTRSYSQDS" EXACT InChIKey [ChEBI:]
xref: MSDchem:GLP "MSDchem"
xref: KEGG COMPOUND:C00352 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:44678
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEJSSXDYDSUOOZ-AMXJKQDCDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728864 "Beilstein Registry Number"
xref: ChemIDplus:3616-42-0 "CAS Registry Number"
is_a: CHEBI:12962
relationship: has_functional_parent CHEBI:20993

[Term]
id: CHEBI:25165
name: mannosamine phosphate
synonym: "mannosamine phosphates" EXACT [ChEBI:]
synonym: "mannosamine phosphate" EXACT [ChEBI:]
is_a: CHEBI:24584

[Term]
id: CHEBI:16173
name: N-acyl-D-mannosamine 6-phosphate
alt_id: CHEBI:12584
alt_id: CHEBI:12480
alt_id: CHEBI:7230
alt_id: CHEBI:21642
synonym: "N-acyl-D-mannosamine 6-phosphates" EXACT [ChEBI:]
synonym: "N-acyl-D-mannosamine 6-phosphate" EXACT [UniProt:]
synonym: "N-Acyl-D-mannosamine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H13NO9PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC([*])=O)C=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00686 "KEGG COMPOUND"
is_a: CHEBI:25165

[Term]
id: CHEBI:28273
name: N-acetyl-D-mannosamine 6-phosphate
alt_id: CHEBI:7142
alt_id: CHEBI:21539
def: "A N-acyl-D-mannosamine 6-phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-6-O-phosphono-D-mannose" EXACT [IUPAC:]
synonym: "2-acetamido-2-deoxy-D-mannose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetyl-D-mannosamine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylmannosamine 6-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDSLHWJDSQGPEE-RHJAUYITDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04257 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27503
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: "A 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" EXACT [IUPAC:]
synonym: "N-Glycolyl-D-mannosamine 6-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKPOEZPMXKUZBS-ZZOKTXBNDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04336 "KEGG COMPOUND"
is_a: CHEBI:16173
relationship: has_functional_parent CHEBI:27503

[Term]
id: CHEBI:52079
name: N-acetyl-D-hexosamine 1-phosphate
def: "A hexosamine phosphate that has formula C8H16NO9P." []
synonym: "2-acetamido-2-deoxy-D-hexopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-acetamido-2-deoxy-1-O-phosphonohexopyranose" EXACT [IUPAC:]
synonym: "C8H16NO9P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NC1C(O)C(O)C(CO)OC1OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLJPEPAYPUMMR-BMHXCYGKCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24584


[Term]
id: CHEBI:21662
name: N-acylneuraminic acid phosphate
synonym: "N-acylneuraminate phosphate" EXACT [ChEBI:]
synonym: "N-acylneuraminic acid phosphates" EXACT [ChEBI:]
is_a: CHEBI:22529

[Term]
id: CHEBI:15840
name: N-acylneuraminic acid 9-phosphate
alt_id: CHEBI:12486
alt_id: CHEBI:7241
alt_id: CHEBI:12585
alt_id: CHEBI:21661
synonym: "N-acylneuraminic acid 9-phosphate" EXACT [ChEBI:]
synonym: "N-acylneuraminic acid 9-phosphates" EXACT [ChEBI:]
synonym: "N-acylneuraminate 9-phosphate" EXACT [UniProt:]
synonym: "N-Acylneuraminate 9-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01200 "KEGG COMPOUND"
is_a: CHEBI:21662

[Term]
id: CHEBI:31748
name: kanosamine 6-phosphate
relationship: has_functional_parent CHEBI:31747
is_a: CHEBI:22529

[Term]
id: CHEBI:35131
name: aldose phosphate
synonym: "aldose phosphates" EXACT [ChEBI:]
is_a: CHEBI:33447

[Term]
id: CHEBI:21037
name: aldohexose phosphate
synonym: "aldohexose phosphate" EXACT [ChEBI:]
synonym: "aldohexose phosphates" EXACT [ChEBI:]
is_a: CHEBI:35131
is_a: CHEBI:47878

[Term]
id: CHEBI:20902
name: allose phosphate
synonym: "allose phosphate" EXACT [ChEBI:]
synonym: "allose phosphates" EXACT [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:17942
name: D-allose 6-phosphate
alt_id: CHEBI:20901
alt_id: CHEBI:12907
alt_id: CHEBI:4094
def: "An allose phosphate that has formula C6H13O9P." []
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 [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-CFFDWBOPDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02962 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17393

is_a: CHEBI:20902

[Term]
id: CHEBI:20960
name: galactose phosphate
synonym: "galactose phosphate" EXACT [ChEBI:]
synonym: "galactose phosphates" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-HPZTZWHWDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6371662 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03384 "KEGG COMPOUND"
xref: KEGG COMPOUND:2255-14-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17118
relationship: has_functional_parent CHEBI:12936
is_a: CHEBI:20960

[Term]
id: CHEBI:17973
name: alpha-D-galactose 1-phosphate
alt_id: CHEBI:10232
alt_id: CHEBI:22374
alt_id: CHEBI:12306
alt_id: CHEBI:12305
def: "A D-galactopyranose 1-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-galactopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-alpha-D-galactopyranose" EXACT [IUPAC:]
synonym: "alpha-D-Galactose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-Galactopyranose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-galactose 1-phosphate" EXACT [ChEBI:]
synonym: "alpha-D-galactopyranose 1-phosphate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-XCBBRGGZDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00446 "KEGG COMPOUND"
xref: KEGG COMPOUND:2255-14-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28061

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: "D-galactose 6-phosphate" EXACT [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:12936
is_a: CHEBI:20960
relationship: has_functional_parent CHEBI:17118

[Term]
id: CHEBI:17733
name: aldehydo-D-galactose 6-phosphate
alt_id: CHEBI:20752
alt_id: CHEBI:12231
alt_id: CHEBI:20958
def: "A D-galactose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-D-galactose" EXACT [IUPAC:]
synonym: "aldehydo-D-galactose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactose, 6-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "galactose-6-phosphate" EXACT [ChemIDplus:]
synonym: "D-galactose 6-phosphate" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-HBCLBYNZDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6665-00-5 "CAS Registry Number"
xref: Beilstein:1728865 "Beilstein Registry Number"
xref: ChEBI:C01113 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17118
is_a: CHEBI:12937


[Term]
id: CHEBI:4141
name: D-galactopyranose 6-phosphate
def: "A D-galactose 6-phosphate that has formula C6H13O9P." []
synonym: "D-Galactose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "6-O-phosphono-D-galactopyranose" EXACT [IUPAC:]
synonym: "D-galactopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Phospho-D-galactose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-HPZTZWHWDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01113 "KEGG COMPOUND"
is_a: CHEBI:12937

[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" EXACT [IUPAC:]
synonym: "BETA-GALACTOSE-6-PHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-XCBBRGGZDC" EXACT InChIKey [ChEBI:]
xref: MSDchem:BGP "MSDchem"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-WLBSNEIZDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2056782 "Beilstein Registry Number"
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" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-CWQPIWOSDL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15550539 "PubMed citation"
xref: CiteXplore:19339506 "PubMed citation"
is_a: CHEBI:20960
relationship: has_functional_parent CHEBI:37619


[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" EXACT [KEGG COMPOUND:]
synonym: "1-O-phosphono-beta-L-galactopyranose" EXACT IUPAC_NAME [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-GWCUPPAEDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15926 "KEGG COMPOUND"
xref: Beilstein:8039534 "Beilstein Registry Number"
is_a: CHEBI:53025
relationship: has_functional_parent CHEBI:37620

[Term]
id: CHEBI:21008
name: glucose phosphate
synonym: "glucose phosphates" EXACT [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:21005
name: D-glucose bisphosphate
synonym: "D-glucose bisphosphates" EXACT [ChEBI:]
synonym: "D-glucose bisphosphate" EXACT [ChEBI:]
is_a: CHEBI:21008

[Term]
id: CHEBI:17680
name: D-glucose 1,6-bisphosphate
alt_id: CHEBI:4168
alt_id: CHEBI:12966
alt_id: CHEBI:21000
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" EXACT [KEGG COMPOUND:]
synonym: "C6H14O12P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(OP(O)(O)=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJHWKVNJCGZAFV-OFJIUEKIDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00660 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17634

is_a: CHEBI:21005

[Term]
id: CHEBI:18148
name: alpha-D-glucose 1,6-bisphosphate
alt_id: CHEBI:22387
alt_id: CHEBI:12319
alt_id: CHEBI:10243
def: "A D-glucose 1,6-bisphosphate that has formula C6H14O12P2." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWHOZGRAXYWRNX-WVVZMJJLDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01231 "KEGG COMPOUND"
xref: KEGG COMPOUND:10139-18-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17925

is_a: CHEBI:17680

[Term]
id: CHEBI:21006
name: D-glucose monophosphate
synonym: "D-glucose monophosphate" EXACT [ChEBI:]
synonym: "D-glucose monophosphates" EXACT [ChEBI:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21008
relationship: has_functional_parent CHEBI:17634

[Term]
id: CHEBI:16077
name: D-glucopyranose 1-phosphate
alt_id: CHEBI:21001
alt_id: CHEBI:4169
alt_id: CHEBI:12967
def: "A D-glucose monophosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-D-glucopyranose" EXACT [ChEBI:]
synonym: "D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Cori ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-GJYIKKEDDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1348659 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00103 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17634
relationship: has_functional_parent CHEBI:4167

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:42623
alt_id: CHEBI:21004
alt_id: CHEBI:10246
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" EXACT [ChEBI:]
synonym: "ALPHA-D-GLUCOSE-1-PHOSPHATE" EXACT [MSDchem:]
synonym: "alpha-D-Glucose-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-JVKUBTDQDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59-56-3 "CAS Registry Number"
xref: Beilstein:87853 "Beilstein Registry Number"
xref: KEGG COMPOUND:59-56-3 "CAS Registry Number"
xref: MSDchem:G1P "MSDchem"
xref: KEGG COMPOUND:C11450 "KEGG COMPOUND"
is_a: CHEBI:16077
relationship: has_functional_parent CHEBI:17925
relationship: is_conjugate_acid_of CHEBI:58601

[Term]
id: CHEBI:16218
name: beta-D-glucose 1-phosphate
alt_id: CHEBI:10398
alt_id: CHEBI:203589
alt_id: CHEBI:8142
alt_id: CHEBI:28149
alt_id: CHEBI:26049
alt_id: CHEBI:12374
alt_id: CHEBI:22796
def: "A D-glucopyranose 1-phosphate that has formula C6H13O9P." []
synonym: "beta-D-glucopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phospho-beta-D-glucopyranose" EXACT [ChEBI:]
synonym: "1-O-phosphono-beta-D-glucopyranose" EXACT [ChEBI:]
synonym: "beta-D-Glucose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phospho-beta-D-glucoside" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-ZPPHWBMEDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00663 "KEGG COMPOUND"
xref: KEGG COMPOUND:C01135 "KEGG COMPOUND"
xref: Beilstein:87850 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15903

is_a: CHEBI:16077

[Term]
id: CHEBI:14314
name: D-glucose 6-phosphate
synonym: "D-glucose 6-(dihydrogen phosphate)" EXACT [IUPAC:]
synonym: "6-O-phosphono-D-glucose" RELATED [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:17634
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" EXACT [KEGG COMPOUND:]
synonym: "D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-D-glucopyranose" EXACT [IUPAC:]
synonym: "D-Glucose 6-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-GJYIKKEDDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1649252 "Beilstein Registry Number"
xref: ChemIDplus:299-31-0 "CAS Registry Number"
xref: KEGG COMPOUND:56-73-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00092 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:4167
is_a: CHEBI:14314

[Term]
id: CHEBI:17719
name: beta-D-glucose 6-phosphate
alt_id: CHEBI:22797
alt_id: CHEBI:12375
alt_id: CHEBI:527089
alt_id: CHEBI:41041
alt_id: CHEBI:10399
def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-beta-D-glucopyranose" EXACT [IUPAC:]
synonym: "beta-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-glucose 6-phosphate" EXACT [UniProt:]
synonym: "BETA-D-GLUCOSE-6-PHOSPHATE" EXACT [MSDchem:]
synonym: "6-O-phosphono-beta-D-glucopyranose" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-JVKUBTDQDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1914853 "Beilstein Registry Number"
xref: MSDchem:BG6 "MSDchem"
xref: KEGG COMPOUND:C01172 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15903

is_a: CHEBI:4170

[Term]
id: CHEBI:17665
name: alpha-D-glucose 6-phosphate
alt_id: CHEBI:22389
alt_id: CHEBI:42748
alt_id: CHEBI:10245
alt_id: CHEBI:12321
def: "A D-glucopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-alpha-D-glucopyranose" EXACT [IUPAC:]
synonym: "alpha-D-glucopyranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-D-GLUCOSE-6-PHOSPHATE" EXACT [MSDchem:]
synonym: "alpha-D-Glucose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-glucose 6-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-ZPPHWBMEDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1914852 "Beilstein Registry Number"
xref: MSDchem:G6P "MSDchem"
xref: KEGG COMPOUND:C00668 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17925

is_a: CHEBI:4170

[Term]
id: CHEBI:15954
name: aldehydo-D-glucose 6-phosphate
alt_id: CHEBI:12968
alt_id: CHEBI:21002
def: "A D-glucose 6-phosphate that has formula C6H13O9P." []
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" EXACT [IUPAC:]
synonym: "6-O-phosphono-D-glucose" RELATED [IUPAC:]
synonym: "D-glucose 6-phosphate" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-AMXJKQDCDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728867 "Beilstein Registry Number"
is_a: CHEBI:14314


[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" EXACT [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" EXACT [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](OP(O)(O)=O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZWRCHGIQIXEPB-HVNBNAOTDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2467377 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZWRCHGIQIXEPB-GENFFKNCDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03811 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17925
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYHNZXHNEJUCJR-KCEOQOKWDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728989 "Beilstein Registry Number"
is_a: CHEBI:50416

[Term]
id: CHEBI:21060
name: mannose phosphate
synonym: "mannose phosphates" EXACT [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: "D-Mannose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Mannose 1-phosphate" EXACT [ChemIDplus:]
synonym: "D-mannopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-mannose 1-phosphates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-NVVRAKJCDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00636 "KEGG COMPOUND"
xref: ChemIDplus:27251-84-9 "CAS Registry Number"
is_a: CHEBI:21060
relationship: has_functional_parent CHEBI:16024
relationship: has_functional_parent CHEBI:4208

[Term]
id: CHEBI:18205
name: alpha-D-mannose 1-phosphate
alt_id: CHEBI:22404
alt_id: CHEBI:12327
alt_id: CHEBI:10261
alt_id: CHEBI:203555
alt_id: CHEBI:43854
def: "A D-mannose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-alpha-D-mannopyranose" EXACT [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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-OWBCOVNFDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03812 "KEGG COMPOUND"
is_a: CHEBI:35374
relationship: has_functional_parent CHEBI:28729
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" EXACT [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:]
xref: ChemIDplus:3672-15-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00275 "KEGG COMPOUND"
is_a: CHEBI:21060
relationship: has_functional_parent CHEBI:16024

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFRROHXSMXFLSN-XFRZTZETDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728866 "Beilstein Registry Number"
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: "D-mannose 6-phosphate" RELATED [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-NVVRAKJCDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2056781 "Beilstein Registry Number"
is_a: CHEBI:17369
relationship: is_conjugate_acid_of CHEBI:58735

[Term]
id: CHEBI:43896
name: alpha-D-mannose 6-phosphate
alt_id: CHEBI:527088
alt_id: CHEBI:12328
alt_id: CHEBI:43894
def: "A D-mannopyranose 6-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-mannose 6-phosphate" EXACT [UniProt:]
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-WEOOZPFSDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2334882 "Beilstein Registry Number"
xref: MSDchem:M6P "MSDchem"
is_a: CHEBI:48066

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBSCHQHZLSJFNQ-OWBCOVNFDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2334883 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h66H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGWCSVFNNDSUBK-DYCNSTIMDH" EXACT 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
relationship: has_functional_parent CHEBI:16024

[Term]
id: CHEBI:23627
name: deoxyaldohexose phosphate
synonym: "deoxyaldohexose phosphates" EXACT [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 that has formula C6H13O8P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBPFNOMGYSRGQZ-AFYKYFPYDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06369 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17634

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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "L-Fucose 1-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-TYINMKRGDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4255068 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02985 "KEGG COMPOUND"
is_a: CHEBI:23627
relationship: has_functional_parent CHEBI:2181

[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" EXACT [ChemIDplus:]
synonym: "Fucose 1-phosphate" EXACT [ChemIDplus:]
synonym: "6-deoxy-1-O-phosphono-beta-L-galactopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-ZZNLQQLIDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1685243 "Beilstein Registry Number"
xref: ChemIDplus:28553-11-9 "CAS Registry Number"
is_a: CHEBI:28319
relationship: has_functional_parent CHEBI:42589
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTVXQARCLQPGIR-FOSUPOQZDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01099 "KEGG COMPOUND"
xref: Beilstein:1430295 "Beilstein Registry Number"
is_a: CHEBI:28319
relationship: has_functional_parent CHEBI:42548

[Term]
id: CHEBI:24588
name: hexose 1-phosphate
synonym: "hexose 1-phosphates" EXACT [ChEBI:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:21037

[Term]
id: CHEBI:16326
name: alpha-D-hexose 1-phosphate
alt_id: CHEBI:10255
alt_id: CHEBI:12326
alt_id: CHEBI:22398
def: "A hexose 1-phosphate that has formula C6H13O9P." []
synonym: "alpha-D-hexose 1-phosphates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXXFSFRBOHSIMQ-YUHFBHDMDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01171 "KEGG COMPOUND"

is_a: CHEBI:24588

[Term]
id: CHEBI:25900
name: aldopentose phosphate
synonym: "aldopentose phosphate" EXACT [ChEBI:]
synonym: "aldopentose phosphates" EXACT [ChEBI:]
is_a: CHEBI:35131

[Term]
id: CHEBI:22600
name: arabinose phosphate
synonym: "arabinose phosphate" EXACT [ChEBI:]
synonym: "arabinose phosphates" EXACT [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: "An arabinose phosphate that has formula C5H11O8P." []
synonym: "D-A-5-P" EXACT [ChemIDplus:]
synonym: "5-O-phosphono-D-arabinose" EXACT [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)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-SBHTUCEUDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13137-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01112 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17108

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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-PTAVUVSZDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06238 "KEGG COMPOUND"
is_a: CHEBI:22600
relationship: has_functional_parent CHEBI:30849

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-LOMPZZGKDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06239 "KEGG COMPOUND"
is_a: CHEBI:35423

[Term]
id: CHEBI:15807
name: beta-L-arabinose 1-phosphate
alt_id: CHEBI:12386
alt_id: CHEBI:22817
alt_id: CHEBI:10421
def: "A L-arabinose 1-phosphate that has formula C5H11O8P." []
synonym: "1-O-phosphono-beta-L-arabinopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILXHFXFPPZGENN-HERIQNKFDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03906 "KEGG COMPOUND"

is_a: CHEBI:35423

[Term]
id: CHEBI:23634
name: deoxyaldopentose phosphate
synonym: "deoxypentose phosphate" EXACT [ChEBI:]
synonym: "deoxyaldopentose phosphates" EXACT [ChEBI:]
is_a: CHEBI:25900

[Term]
id: CHEBI:19569
name: 2-deoxyribose phosphate
synonym: "2-deoxyribose phosphates" EXACT [ChEBI:]
is_a: CHEBI:23634

[Term]
id: CHEBI:19564
name: 2-deoxyribose 1-phosphate
synonym: "2-deoxy-ribose 1-phosphates" EXACT [ChEBI:]
is_a: CHEBI:19569
relationship: has_functional_parent CHEBI:33942

[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" EXACT [IUPAC:]
synonym: "2-deoxy-D-erythro-pentofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-1-O-phosphono-D-ribofuranose" EXACT [ChEBI:]
synonym: "2-Deoxy-D-ribose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(C[C@@H]1O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-JOPBQDFYDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00672 "KEGG COMPOUND"
xref: Beilstein:1285902 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:47013
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-JGQNVVOSDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:12467 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C5H11O7P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](C[C@@H]1O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBDKAJNTYKVSEK-RKYSHWLBDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1285903 "Beilstein Registry Number"
is_a: CHEBI:28542

[Term]
id: CHEBI:19565
name: 2-deoxyribose 5-phosphate
synonym: "2-deoxy-ribose 5-phosphates" EXACT [ChEBI:]
is_a: CHEBI:19569
relationship: has_functional_parent CHEBI:33942

[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: "A 2-deoxyribose 5-phosphate that has formula C5H11O7P." []
synonym: "2-deoxy-D-erythro-pentose 5-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-5-O-phosphono-D-erythro-pentose" EXACT [IUPAC:]
synonym: "2-deoxy-D-ribose 5-phosphate" EXACT [UniProt:]
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: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)CC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALQNUOMIEBHXQG-VYRKTAQADQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00673 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16988

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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKZFLSZAWCYPOC-JOPBQDFYDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2505577 "Beilstein Registry Number"
is_a: CHEBI:16132
relationship: has_functional_parent CHEBI:16988

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBXLSZYXQQKEER-KFFUHTLFDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04175 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16988
is_a: CHEBI:19568

[Term]
id: CHEBI:40869
name: 2-deoxy-5-O-phosphono-4-thio-alpha-D-ribofuranose
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" EXACT [ChEBI:]
synonym: "deoxyribose triphosphate" EXACT [ChEBI:]
synonym: "2-deoxyribose triphosphates" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGYGUKCLUFVVQO-OFCZWPCEDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6540370 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12347 "KEGG COMPOUND"
is_a: CHEBI:55398
relationship: has_functional_parent CHEBI:28816

[Term]
id: CHEBI:20568
name: 5-deoxyribose phosphate
synonym: "5-deoxyribose phosphates" EXACT [ChEBI:]
is_a: CHEBI:23634

[Term]
id: CHEBI:47894
name: 1,2-dideoxyribose phosphate
synonym: "1,2-dideoxyribose phosphates" EXACT [ChEBI:]
is_a: CHEBI:23634

[Term]
id: CHEBI:39964
name: 1,2-dideoxyribofuranose 5-phosphate
relationship: has_functional_parent CHEBI:33942
is_a: CHEBI:47894

[Term]
id: CHEBI:47920
name: 2,3-dideoxyribose phosphate
synonym: "2,3-dideoxyribose phosphates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25900

[Term]
id: CHEBI:26975
name: thioribose phosphate
synonym: "thioribose phosphates" EXACT [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:20614
alt_id: CHEBI:2102
alt_id: CHEBI:30310
alt_id: CHEBI:12767
alt_id: CHEBI:30309
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "S-Methyl-5-thio-D-ribose 1-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTFITTQBRJDSTL-HFMPFMTNDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04188 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16988
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUQMUVMFEODVAE-CHNDJICRDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01095 "KEGG COMPOUND"
is_a: CHEBI:21080
relationship: has_functional_parent CHEBI:16988

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFCVBEAOTXDWNE-YMLDEUGIDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06248 "KEGG COMPOUND"
is_a: CHEBI:21080
relationship: has_functional_parent CHEBI:16988

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFCVBEAOTXDWNE-SYNPGFNYDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05511 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:45506
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)" EXACT [ChemIDplus:]
synonym: "5-O-phosphono-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate)" EXACT [ChemIDplus:]
synonym: "5-phosphorylribose-1-pyrophosphate" EXACT [ChemIDplus:]
synonym: "ribofuranose, 5-phosphate 1-pyrophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQGCEDQWHSBAJP-VPUCUCGEDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:97-55-2 "CAS Registry Number"
xref: Beilstein:1273542 "Beilstein Registry Number"
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:20625
alt_id: CHEBI:45139
def: "A 5-O-phosphono-D-ribofuranosyl diphosphate that has formula C5H13O14P3." []
synonym: "5-O-phosphono-alpha-D-ribofuranose 1-(trihydrogen diphosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PRib-PP" EXACT [CBN:]
synonym: "alpha-D-ribofuranose 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate)" EXACT [ChemIDplus:]
synonym: "phosphoribosyl pyrophosphate" EXACT [ChemIDplus:]
synonym: "5-phospho-alpha-D-ribose 1-diphosphate" EXACT [UniProt:]
synonym: "5-Phosphoribosyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "5-Phosphoribosyl 1-pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "PRPP" EXACT [KEGG COMPOUND:]
synonym: "5-Phospho-alpha-D-ribose 1-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "phosphoribosylpyrophosphate" EXACT [ChEBI:]
synonym: "ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQGCEDQWHSBAJP-QLVNEEDZDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:60403 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00119 "KEGG COMPOUND"
xref: ChemIDplus:7540-64-9 "CAS Registry Number"
xref: MSDchem:PRP "MSDchem"
relationship: has_functional_parent CHEBI:45506
is_a: CHEBI:48956


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQGCEDQWHSBAJP-DNTVLSJCDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:6879552 "Beilstein Registry Number"
is_a: CHEBI:48956

[Term]
id: CHEBI:26563
name: ribose triphosphate
synonym: "ribose triphosphates" EXACT [ChEBI:]
synonym: "ribose triphosphate" EXACT [ChEBI:]
synonym: "C5H13O14P3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26562

[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" EXACT [KEGG COMPOUND:]
synonym: "C5H13O14P3" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:62746-84-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02884 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33942
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBGQTWSTXIMEHK-QNTDQIMYDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1717685 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02884 "KEGG COMPOUND"
xref: ChemIDplus:62746-84-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16988
is_a: CHEBI:18159

[Term]
id: CHEBI:35158
name: ribose bisphosphate
synonym: "ribose bisphosphates" EXACT [ChEBI:]
synonym: "ribose bisphosphate" EXACT [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:17994
name: D-ribose 1,5-bis(dihydrogen phosphate)
alt_id: CHEBI:21079
alt_id: CHEBI:4234
alt_id: CHEBI:13012
def: "A ribose bisphosphate that has formula C5H12O11P2." []
synonym: "D-Ribofuranose, 1,5-bis(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "D-ribofuranose 1,5-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ribose-1,5-diphosphate" EXACT [ChemIDplus:]
synonym: "Ribose-1,5-bisphosphate" EXACT [ChemIDplus:]
synonym: "1,5-di-O-phosphono-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribose 1,5-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-ribose 1,5-bisphosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAAFZMYJJHWUPN-CHSQXXHRDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14689-84-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01151 "KEGG COMPOUND"
is_a: CHEBI:35158
relationship: has_functional_parent CHEBI:16988


[Term]
id: CHEBI:35159
name: ribose monophosphate
synonym: "ribose monophosphates" EXACT [ChEBI:]
synonym: "ribose monophosphate" EXACT [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:35425
name: D-ribose 1-phosphate
alt_id: CHEBI:4236
alt_id: CHEBI:21081
def: "A ribose monophosphate that has formula C5H11O8P." []
synonym: "D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-D-ribofuranose" EXACT [ChEBI:]
synonym: "D-Ribose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-ribose 1-phosphates" EXACT [ChEBI:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXJDFQJKERBOBM-ZWPCRUHNDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14075-00-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00620 "KEGG COMPOUND"
is_a: CHEBI:35159
relationship: has_functional_parent CHEBI:16988

[Term]
id: CHEBI:16300
name: alpha-D-ribose 1-phosphate
alt_id: CHEBI:45482
alt_id: CHEBI:12329
alt_id: CHEBI:12330
alt_id: CHEBI:10269
alt_id: CHEBI:45429
alt_id: CHEBI:22412
def: "A D-ribose 1-phosphate that has formula C5H11O8P." []
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" EXACT [ChEBI:]
synonym: "1-phospho-alpha-D-ribofuranose" EXACT [ChEBI:]
synonym: "Ribose 1-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXJDFQJKERBOBM-MGGMCEATDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14075-00-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00442 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:45506

is_a: CHEBI:35425

[Term]
id: CHEBI:48462
name: 5-deoxy-alpha-D-ribose 1-phosphate
synonym: "5-deoxy-alpha-D-ribofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-deoxy-1-O-phosphono-alpha-D-ribofuranose" EXACT [IUPAC:]
synonym: "C5H11O7P" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXQFKXPJJNBLSU-IUPCCROXDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8320055 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16300


[Term]
id: CHEBI:17797
name: D-ribose 5-phosphate
alt_id: CHEBI:21083
alt_id: CHEBI:4238
alt_id: CHEBI:15048
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" EXACT [ChEBI:]
synonym: "D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Ribose 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-UYXRDBCVDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00117 "KEGG COMPOUND"
xref: KEGG COMPOUND:4300-28-1 "CAS Registry Number"
xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number"
is_a: CHEBI:35159
relationship: has_functional_parent CHEBI:16988


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTVPXOYAKDPRHY-ZWPCRUHNDF" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C00117 "KEGG COMPOUND"
xref: KEGG COMPOUND:4300-28-1 "CAS Registry Number"
is_a: CHEBI:17797
relationship: has_functional_parent CHEBI:47013

[Term]
id: CHEBI:18189
name: alpha-D-ribose 5-phosphate
alt_id: CHEBI:12331
alt_id: CHEBI:10270
alt_id: CHEBI:22413
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" EXACT [IUPAC:]
synonym: "alpha-D-ribose 5-phosphate" EXACT [UniProt:]
synonym: "alpha-D-Ribose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTVPXOYAKDPRHY-SRNUALDODQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03736 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:45506
is_a: CHEBI:17797

[Term]
id: CHEBI:35160
name: phosphomethylribose
synonym: "phosphomethylribose" EXACT [ChEBI:]
synonym: "phosphomethylriboses" EXACT [ChEBI:]
is_a: CHEBI:26562

[Term]
id: CHEBI:16588
name: D-hamamelose 2(1)-(dihydrogen phosphate)
alt_id: CHEBI:4193
alt_id: CHEBI:12989
alt_id: CHEBI:21035
def: "A phosphomethylribose that has formula C6H13O9P." []
synonym: "2-C-[(phosphonooxy)methyl]-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Hamamelose 2(1)-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-hamamelose 2'-phosphate" EXACT [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(COP(O)(O)=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIOZVCDMYGAYCJ-FLKUXRHSDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03606 "KEGG COMPOUND"
is_a: CHEBI:35160
relationship: has_functional_parent CHEBI:18004


[Term]
id: CHEBI:27349
name: xylose phosphate
synonym: "xylose phosphate" EXACT [ChEBI:]
synonym: "xylose phosphates" EXACT [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" EXACT [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 [KEGG COMPOUND:]
synonym: "C[C@H]1[C@H](O)CO[C@H](OP(O)(O)=O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13O7P/c1-3-4(7)2-12-6(5(3)8)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4+,5+,6+/m0/s1/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAFOWIKEXZIYLQ-LOONNUJKDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03737 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28518

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" EXACT [IUPAC:]
synonym: "D-Xylose-5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPQRONHOSHZGFQ-MFVPJPELDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728059 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06814 "KEGG COMPOUND"
is_a: CHEBI:27349
relationship: has_functional_parent CHEBI:15936

[Term]
id: CHEBI:35138
name: aldotetrose phosphate
synonym: "aldotetrose phosphates" EXACT [ChEBI:]
synonym: "aldotetrose phosphate" EXACT [ChEBI:]
is_a: CHEBI:35131

[Term]
id: CHEBI:23956
name: erythrose phosphate
synonym: "erythrose phosphates" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC4H7O7P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGHMDNPXVRFFGS-JGPFVQQKDU" EXACT InChIKey [ChEBI:]
xref: Beilstein:9129751 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27904
relationship: is_conjugate_base_of CHEBI:48153
is_a: CHEBI:23956

[Term]
id: CHEBI:48153
name: D-erythrose 4-phosphate
alt_id: CHEBI:42349
alt_id: CHEBI:12921
alt_id: CHEBI:4114
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" EXACT [IUPAC:]
synonym: "ERYTHOSE-4-PHOSPHATE" EXACT [MSDchem:]
synonym: "D-Erythrose 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGHMDNPXVRFFGS-KSUZSOOXDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1710821 "Beilstein Registry Number"
xref: ChemIDplus:585-18-2 "CAS Registry Number"
xref: MSDchem:E4P "MSDchem"
xref: KEGG COMPOUND:C00279 "KEGG COMPOUND"
xref: KEGG COMPOUND:585-18-2 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:16897
relationship: has_functional_parent CHEBI:27904
is_a: CHEBI:23956

[Term]
id: CHEBI:26991
name: threose phosphate
synonym: "threose phosphates" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGHMDNPXVRFFGS-AIHMAQQFDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03109 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28587
is_a: CHEBI:26991

[Term]
id: CHEBI:35142
name: aldotriose phosphate
synonym: "aldotriose phosphate" EXACT [ChEBI:]
synonym: "aldotriose phosphates" EXACT [ChEBI:]
is_a: CHEBI:35131

[Term]
id: CHEBI:35157
name: aldoheptose phosphate
synonym: "aldoheptose phosphates" EXACT [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:574707
alt_id: CHEBI:4190
alt_id: CHEBI:21032
def: "An aldoheptose phosphate that has formula C7H15O10P." []
synonym: "7-O-phosphono-D-glycero-D-manno-heptose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDADNVAZGVDAIM-OAWUAAHBDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07836 "KEGG COMPOUND"
is_a: CHEBI:35157

[Term]
id: CHEBI:28137
name: D-glycero-D-manno-heptose 1-phosphate
alt_id: CHEBI:4189
alt_id: CHEBI:21031
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMEJCSKJXSBBAN-OAWUAAHBDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07838 "KEGG COMPOUND"
is_a: CHEBI:35157

[Term]
id: CHEBI:4188
name: D-glycero-D-manno-heptose 1,7-bisphosphate
is_a: CHEBI:35157

[Term]
id: CHEBI:35132
name: ketose phosphate
synonym: "ketose phosphate" EXACT [ChEBI:]
synonym: "ketose phosphates" EXACT [ChEBI:]
is_a: CHEBI:33447

[Term]
id: CHEBI:24972
name: ketohexose phosphate
synonym: "ketohexose phosphates" EXACT [ChEBI:]
synonym: "ketohexose phosphate" EXACT [ChEBI:]
is_a: CHEBI:35132
is_a: CHEBI:47878

[Term]
id: CHEBI:24970
name: ketohexose bisphosphate
synonym: "ketohexose bisphosphates" EXACT [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:]
relationship: has_functional_parent CHEBI:16443
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPYBSIWDXQFNMH-WEZHCDBMDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16743
relationship: has_functional_parent CHEBI:47693

[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" EXACT [KEGG COMPOUND:]
synonym: "D-tagatofuranose 1,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-di-O-phosphono-D-tagatofuranose" EXACT [IUPAC:]
synonym: "D-tagatose 1,6-bisphosphate" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-GTGWFMGQDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03785 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:49088
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:4122
alt_id: CHEBI:20933
alt_id: CHEBI:42586
alt_id: CHEBI:12351
def: "A ketohexose bisphosphate that has formula C6H14O12P2." []
synonym: "FRUCTOSE-2,6-DIPHOSPHATE" EXACT [MSDchem:]
synonym: "D-Fructose 2,6-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "beta-D-fructose 2,6-bisphosphate" EXACT [UniProt:]
synonym: "2,6-di-O-phosphono-beta-D-fructofuranose" EXACT [IUPAC:]
synonym: "beta-D-fructofuranose 2,6-bis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXWOAJXNVLXPMU-KSYIAXGFDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00665 "KEGG COMPOUND"
xref: MSDchem:FDP "MSDchem"
is_a: CHEBI:24970
relationship: has_functional_parent CHEBI:28645
relationship: is_conjugate_acid_of CHEBI:58579

[Term]
id: CHEBI:16905
name: D-fructose 1,6-bisphosphate
alt_id: CHEBI:4120
alt_id: CHEBI:12924
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" EXACT [ChEBI:]
synonym: "D-Fructose 1,6-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-fructose 1,6-bisphosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPYBSIWDXQFNMH-DCUQIHFUDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00354 "KEGG COMPOUND"
xref: KEGG COMPOUND:488-69-7 "CAS Registry Number"
is_a: CHEBI:24970
relationship: has_functional_parent CHEBI:15824

[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" EXACT [IUPAC:]
synonym: "D-fructose 1,6-bisphosphate" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-HIWMSOBDDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2511822 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:37721
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" EXACT [IUPAC:]
synonym: "ALPHA FRUCTOSE 1,6-DIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-KSYIAXGFDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1690981 "Beilstein Registry Number"
xref: MSDchem:AFP "MSDchem"
relationship: is_conjugate_acid_of CHEBI:32968
is_a: CHEBI:37736
relationship: has_functional_parent CHEBI:37720

[Term]
id: CHEBI:28013
name: beta-D-fructofuranose 1,6-bisphosphate
alt_id: CHEBI:22767
alt_id: CHEBI:41014
alt_id: CHEBI:262530
alt_id: CHEBI:42553
alt_id: CHEBI:10374
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" EXACT [IUPAC:]
synonym: "BETA FRUCTOSE 1,6-DIPHOSPHATE" EXACT [MSDchem:]
synonym: "beta-D-Fructose 1,6-bisphosphate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-NMAWDRIHDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1690982 "Beilstein Registry Number"
xref: MSDchem:BFP "MSDchem"
xref: KEGG COMPOUND:C05378 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28645
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPYBSIWDXQFNMH-IYIBLERKDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:2FP "MSDchem"
xref: Beilstein:4820637 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17317
is_a: CHEBI:24970

[Term]
id: CHEBI:24971
name: ketohexose monophosphate
synonym: "ketohexose monophosphates" EXACT [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" EXACT [ChEBI:]
synonym: "D-fructose 1-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKLLSNQJRLJIGT-GAOLXTOMDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15978-08-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01094 "KEGG COMPOUND"
xref: KEGG COMPOUND:15978-08-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15824
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" EXACT [IUPAC:]
synonym: "D-fructose 1-phosphate" RELATED [UniProt:]
synonym: "D-fructofuranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose 1-phosphate(furanose)" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHKKZBWRNHGJEZ-OKPKYMIODY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05000 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose 1-phosphate(pyranose)" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1COC(O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXRNACQBNUPKDX-OKPKYMIODO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8216907 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05001 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37714
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" EXACT [MSDchem:]
synonym: "beta-D-fructopyranose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-phosphono-beta-D-fructopyranose" EXACT [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@](O)(COP(O)(O)=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXRNACQBNUPKDX-ROOSZTBWDT" EXACT InChIKey [ChEBI:]
xref: MSDchem:F1P "MSDchem"
xref: Beilstein:2469539 "Beilstein Registry Number"
is_a: CHEBI:37516
relationship: has_functional_parent CHEBI:41005

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMTUDJVZIGZBIX-OKPKYMIODW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1650826 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:37721
is_a: CHEBI:24971

[Term]
id: CHEBI:12350
name: beta-D-fructofuranose 2-phosphate
def: "The beta-anomer of D-fructofuranose 2-phosphate." []
synonym: "beta-D-Fructose 2-phosphate" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Fructofuranose 2-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2-phospho-beta-D-fructofuranose" EXACT [ChEBI:]
synonym: "2-O-phosphono-beta-D-fructofuranose" EXACT [IUPAC:]
synonym: "beta-D-fructofuranose 2-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-fructofuranose 2-phosphate" EXACT [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@](CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMTUDJVZIGZBIX-RERKQAOADD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03267 "KEGG COMPOUND"
xref: ChemIDplus:19046-69-6 "CAS Registry Number"
xref: Beilstein:1386343 "Beilstein Registry Number"
is_a: CHEBI:27884
relationship: has_functional_parent CHEBI:28645
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 that has formula C6H13O9P." []
synonym: "D-fructose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose-6-phosphate" EXACT [ChemIDplus:]
synonym: "D-fructose 6-phosphates" EXACT [ChEBI:]
synonym: "Neuberg ester" EXACT [KEGG COMPOUND:]
synonym: "D-Fructose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-Fructose 6-phosphoric acid" EXACT [KEGG COMPOUND:]
synonym: "D-fructose 6-phosphate" EXACT [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-FLKUXRHSDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:643-13-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00085 "KEGG COMPOUND"
xref: KEGG COMPOUND:643-13-0 "CAS Registry Number"
is_a: CHEBI:24971
relationship: has_functional_parent CHEBI:15824

[Term]
id: CHEBI:16084
name: beta-D-fructofuranose 6-phosphate
alt_id: CHEBI:42378
alt_id: CHEBI:10375
alt_id: CHEBI:12352
alt_id: CHEBI:22768
def: "A D-fructose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-beta-D-fructofuranose" EXACT [IUPAC:]
synonym: "beta-D-fructofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FRUCTOSE-6-PHOSPHATE" EXACT [MSDchem:]
synonym: "beta-D-Fructose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "beta-D-fructose 6-phosphate" EXACT [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-ROOSZTBWDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2334545 "Beilstein Registry Number"
xref: MSDchem:F6P "MSDchem"
xref: KEGG COMPOUND:C05345 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28645

is_a: CHEBI:15946

[Term]
id: CHEBI:27973
name: D-arabino-hex-3-ulose 6-phosphate
alt_id: CHEBI:20174
alt_id: CHEBI:1644
def: "A ketohexose monophosphate that has formula C6H13O9P." []
synonym: "D-arabino-3-Hexulose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "6-O-phosphono-D-arabino-hex-3-ulose" EXACT [IUPAC:]
synonym: "Arabino-3-hexulose-6-phosphate" EXACT [ChemIDplus:]
synonym: "A-3-H-6-P" EXACT [ChemIDplus:]
synonym: "D-arabino-hex-3-ulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arabino-6-Phospho-hex-3-ulose" EXACT [KEGG COMPOUND:]
synonym: "D-Arabino-3-hexulose, 6-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)C(=O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZYFNQCWJLIAKE-UXFCYEJVDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53010-97-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06019 "KEGG COMPOUND"
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)" EXACT [IUPAC:]
synonym: "1-O-phosphonosorbose" EXACT [IUPAC:]
synonym: "sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
is_a: CHEBI:24971
relationship: has_functional_parent CHEBI:27922

[Term]
id: CHEBI:38342
name: L-sorbose 1-phosphate
def: "A sorbose 1-phosphate that has formula C6H13O9P." []
synonym: "1-O-phosphono-L-sorbose" EXACT [IUPAC:]
synonym: "L-xylo-Hexulose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Sorbose 1P" EXACT [KEGG COMPOUND:]
synonym: "L-xylo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKLLSNQJRLJIGT-CEAVRZAADC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02888 "KEGG COMPOUND"
xref: Beilstein:1728988 "Beilstein Registry Number"
is_a: CHEBI:28173
relationship: is_enantiomer_of CHEBI:39737
relationship: has_functional_parent CHEBI:17266

[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" EXACT [IUPAC:]
synonym: "D-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-xylo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKLLSNQJRLJIGT-ZDIKQZIHDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4784960 "Beilstein Registry Number"
xref: ChemIDplus:2650-47-7 "CAS Registry Number"
is_a: CHEBI:28173
relationship: is_enantiomer_of CHEBI:38342
relationship: has_functional_parent CHEBI:17317

[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:]
relationship: has_functional_parent CHEBI:37462
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-PGJGSRCVDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:13173
relationship: is_enantiomer_of CHEBI:47947

[Term]
id: CHEBI:6307
name: L-tagatofuranose 6-phosphate
def: "A L-tagatose 6-phosphate that has formula C6H13O9P." []
synonym: "6-O-phosphono-L-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Tagatose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "L-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-tagatose 6-phosphate" RELATED [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)O[C@@H](COP(O)(O)=O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-OIPBWXNCDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:136598-66-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06312 "KEGG COMPOUND"
is_a: CHEBI:13173


[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:]
relationship: has_functional_parent CHEBI:16443
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: "D-tagatose 6-phosphate" RELATED [UniProt:]
synonym: "6-O-phosphono-D-tagatofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Tagatose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-CYOYFTHDDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01097 "KEGG COMPOUND"
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: "TAGATOSE-6-PHOSPHATE" EXACT [MSDchem:]
synonym: "beta-D-tagatofuranose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-O-phosphono-beta-D-tagatofuranose" EXACT [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-QKEKOJLBDR" EXACT InChIKey [ChEBI:]
xref: MSDchem:TA6 "MSDchem"
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" EXACT [IUPAC:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
synonym: "OC[C@]1(O)O[C@H](COP(O)(O)=O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGWGXPAPYGQALX-NVKXOZMIDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53798-20-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSXOAOHZAIYLCY-MOQGRVNSDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1728992 "Beilstein Registry Number"
is_a: CHEBI:17837
relationship: has_functional_parent CHEBI:47693
relationship: is_enantiomer_of CHEBI:15845

[Term]
id: CHEBI:51284
name: 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate
def: "A ketohexose monophosphate that has formula C6H11O8P." []
synonym: "1-deoxy-D-threo-hexo-2,5-diulose 6-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-5-ketofructose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-deoxy-6-O-phosphono-D-threo-hexo-2,5-diulose" EXACT [IUPAC:]
synonym: "C6H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBUYIELOLLPBOC-LTPQXWGSDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16848 "KEGG COMPOUND"
is_a: CHEBI:24971


[Term]
id: CHEBI:24964
name: deoxyketohexose phosphate
synonym: "ketodeoxyhexose phosphate" EXACT [ChEBI:]
synonym: "deoxyketohexose phosphates" EXACT [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:13105
alt_id: CHEBI:13104
def: "A deoxyketohexose phosphate that has formula C6H13O8P." []
synonym: "6-deoxy-L-lyxo-hex-2-ulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-1-O-phosphono-L-tagatose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNYGWWDTPGSEPD-MQGJWGPHDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1881578 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17617

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 that has formula C6H13O8P." []
synonym: "6-deoxy-L-sorbose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-1-O-phosphono-L-sorbose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNYGWWDTPGSEPD-PFMJRTLQDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6143004 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01131 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17897

is_a: CHEBI:24964

[Term]
id: CHEBI:24976
name: ketopentose phosphate
synonym: "ketopentose phosphate" EXACT [ChEBI:]
synonym: "ketopentose phosphates" EXACT [ChEBI:]
is_a: CHEBI:35132

[Term]
id: CHEBI:26573
name: ribulose phosphate
synonym: "ribulose phosphate" EXACT [ChEBI:]
synonym: "ribulose phosphates" EXACT [ChEBI:]
is_a: CHEBI:24976

[Term]
id: CHEBI:16710
name: D-ribulose 1,5-bisphosphate
alt_id: CHEBI:21087
alt_id: CHEBI:13017
alt_id: CHEBI:4242
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 [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAHZABJORDUQGO-IVUJIXCHDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01182 "KEGG COMPOUND"
xref: KEGG COMPOUND:24218-00-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17173

is_a: CHEBI:26573

[Term]
id: CHEBI:23638
name: deoxyribulose phosphate
synonym: "deoxyribulose phosphate" EXACT [ChEBI:]
synonym: "deoxyribulose phosphates" EXACT [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:566
alt_id: CHEBI:11186
alt_id: CHEBI:18959
alt_id: CHEBI:565
def: "A deoxyribulose phosphate that has formula C12H16NO9P." []
synonym: "1-[(2-carboxyphenyl)amino]-1-deoxy-5-O-phosphono-D-ribulose" EXACT [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" EXACT [UniProt:]
synonym: "1-(2-Carboxyphenylamino)-1'-deoxy-D-ribulose 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C12H16NO9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CNc1ccccc1C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17,19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKMBYNRMPRKVTO-DPNOGAPZDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5962-18-5 "CAS Registry Number"
xref: KEGG COMPOUND:C10528 "KEGG COMPOUND"
xref: KEGG COMPOUND:C01302 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17173
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" EXACT [IUPAC:]
synonym: "S-methyl-5-thio-D-ribulose 1-phosphate" EXACT [UniProt:]
synonym: "5-S-METHYL-1-O-PHOSPHONO-5-THIO-D-RIBULOSE" EXACT [MSDchem:]
synonym: "C6H13O7PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC[C@@H](O)[C@@H](O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNSJRYUMVMWNMC-YMGWQDIMDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04582 "KEGG COMPOUND"
xref: MSDchem:MRU "MSDchem"
relationship: has_functional_parent CHEBI:17173
relationship: is_conjugate_acid_of CHEBI:58548
is_a: CHEBI:23638

[Term]
id: CHEBI:26571
name: ribulose 1-phosphate
is_a: CHEBI:26573
relationship: has_functional_parent CHEBI:28721

[Term]
id: CHEBI:37455
name: ribulose 5-phosphate
alt_id: CHEBI:26572
alt_id: CHEBI:13040
is_a: CHEBI:26573
relationship: has_functional_parent CHEBI:28721

[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)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ribulose 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-UHIXSNCODF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00199 "KEGG COMPOUND"
xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17173

is_a: CHEBI:37455

[Term]
id: CHEBI:17666
name: L-ribulose 5-phosphate
alt_id: CHEBI:21383
alt_id: CHEBI:6296
alt_id: CHEBI:13164
def: "A ribulose 5-phosphate that has formula C5H11O8P." []
synonym: "5-O-phosphono-L-ribulose" EXACT [IUPAC:]
synonym: "5-O-phosphono-L-erythro-pent-2-ulose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-IZOGDVGBDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6862306 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01101 "KEGG COMPOUND"
xref: KEGG COMPOUND:4151-19-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16880

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" EXACT [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" EXACT [IUPAC:]
synonym: "L-xylulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Xylulose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O8P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBOCCPQHBPGYCX-ANRWTBIZDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06441 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17399
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
relationship: has_functional_parent CHEBI:27353

[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" EXACT [IUPAC:]
synonym: "D-Xylulose-5-phosphate" EXACT [ChemIDplus:]
synonym: "5-O-phosphono-D-xylulose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-CPJUEWOLDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1913425 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00231 "KEGG COMPOUND"
xref: ChemIDplus:60802-29-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17140
relationship: is_enantiomer_of CHEBI:16593

is_a: CHEBI:27354

[Term]
id: CHEBI:16593
name: L-xylulose 5-phosphate
alt_id: CHEBI:6328
alt_id: CHEBI:13191
alt_id: CHEBI:21427
def: "A xylulose 5-phosphate that has formula C5H11O8P." []
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" EXACT [IUPAC:]
synonym: "5-O-phosphono-L-xylulose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNZLKVNUWIIPSJ-OMAHESHVDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03291 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17399
relationship: is_enantiomer_of CHEBI:16332

is_a: CHEBI:27354

[Term]
id: CHEBI:16493
name: 1-deoxy-D-xylulose 5-phosphate
alt_id: CHEBI:11254
alt_id: CHEBI:622
def: "A xylulose phosphate that has formula C5H11O7P." []
synonym: "(2R,3S)-2,3-dihydroxy-4-oxopentyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-deoxy-D-xylulose 5-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJPADPZSRRUGHI-NDAFFYKJDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11437 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17140
is_a: CHEBI:27355


[Term]
id: CHEBI:28003
name: 2,5-diamino-6-(5-triphosphoryl-3,4-trihydroxy-2-oxopentyl)amino-4-oxopyrimidine
alt_id: CHEBI:19367
alt_id: CHEBI:926
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPTRNFAYXMBCLJ-DNWNFNKZDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06222 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16802
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" EXACT [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 [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIIZYFWCULOBMW-UDEDIEQUDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04359 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16802

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 [UniProt:]
synonym: "Sedoheptulose 1,7-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "altro-Heptulose 1,7-biphosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H16O13P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13-14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKHXOUGRECCASI-IYERRUTHDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4271614 "Beilstein Registry Number"
xref: ChemIDplus:815-91-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00447 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16802

is_a: CHEBI:35133

[Term]
id: CHEBI:15721
name: sedoheptulose 7-phosphate
alt_id: CHEBI:4244
alt_id: CHEBI:15073
alt_id: CHEBI:26621
alt_id: CHEBI:15074
alt_id: CHEBI:9083
def: "A ketoheptose phosphate that has formula C7H15O10P." []
synonym: "D-altro-hept-2-ulose 7-phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-altro-Heptulose 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-Sedoheptulose 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "altro-Heptulose 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Sedoheptulose 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H15O10P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDTUMPKOJBQPKX-OQQFCZIMDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2646-35-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05382 "KEGG COMPOUND"
xref: KEGG COMPOUND:C00281 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16802

is_a: CHEBI:35133

[Term]
id: CHEBI:24980
name: ketotetrose phosphate
synonym: "ketotetrose phosphate" EXACT [ChEBI:]
synonym: "ketotetrose phosphates" EXACT [ChEBI:]
is_a: CHEBI:35132

[Term]
id: CHEBI:4116
name: D-erythrulose 4-phosphate
relationship: has_functional_parent CHEBI:16023
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZCZUVPSFJZERP-DEPUQRHOCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24980
relationship: has_functional_parent CHEBI:23958

[Term]
id: CHEBI:17063
name: L-erythrulose 1-phosphate
alt_id: CHEBI:23959
alt_id: CHEBI:4849
def: "An erythrulose 1-phosphate that has formula C4H9O7P." []
synonym: "L-erythrulose 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-3,4-dihydroxy-1-(phosphonooxy)-2-butanone" EXACT [ChemIDplus:]
synonym: "(3S)-3,4-dihydroxy-2-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erythrulose 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H9O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZCZUVPSFJZERP-ZDHMDXAVDG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16409-92-0 "CAS Registry Number"
xref: Beilstein:1711143 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03394 "KEGG COMPOUND"
is_a: CHEBI:14216
relationship: has_functional_parent CHEBI:27913
relationship: is_enantiomer_of CHEBI:48262


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZCZUVPSFJZERP-YDFUQWRYDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4744009 "Beilstein Registry Number"
is_a: CHEBI:14216
relationship: is_enantiomer_of CHEBI:17063
relationship: has_functional_parent CHEBI:16023

[Term]
id: CHEBI:35139
name: uronic acid phosphate
synonym: "uronic acid phosphate" EXACT [ChEBI:]
synonym: "uronic acid phosphates" EXACT [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

[Term]
id: CHEBI:15965
name: D-hexose phosphate
alt_id: CHEBI:4196
alt_id: CHEBI:12992
def: "Any mono-phosphorylated D-hexose having a chain of six carbon atoms in the molecule." []
synonym: "D-Hexose phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-hexose phosphate" EXACT [UniProt:]
xref: KEGG COMPOUND:C02672 "KEGG COMPOUND"
is_a: CHEBI:47878

[Term]
id: CHEBI:4195
name: D-hexose 6-phosphate
synonym: "D-hexose 6-phosphate" EXACT [UniProt:]
synonym: "D-Hexose 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H13O9P" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02965 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:4194
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: "D-hexose 6-phosphate" RELATED [UniProt:]
synonym: "C6H13O9P" RELATED FORMULA [ChEBI:]
is_a: CHEBI:4195
is_a: CHEBI:2559

[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:]
xref: KEGG COMPOUND:C03251 "KEGG COMPOUND"
is_a: CHEBI:47877

[Term]
id: CHEBI:26187
name: polyprenyl phospho carbohydrate
synonym: "polyprenyl phospho carbohydrates" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26187

[Term]
id: CHEBI:15812
name: dolichyl beta-D-glucosyl phosphate
alt_id: CHEBI:23880
alt_id: CHEBI:4689
alt_id: CHEBI:14191
def: "A dolichol phosphate that has formula C31H55O9P." []
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: "dolichyl beta-D-glucosyl phosphate" EXACT [UniProt:]
synonym: "C31H55O9P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-AYSFJTMYDL" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G10618 "KEGG GLYCAN"
xref: KEGG COMPOUND:C01246 "KEGG COMPOUND"
is_a: CHEBI:23875

is_a: CHEBI:26185

[Term]
id: CHEBI:17298
name: dolichyl D-xylosyl phosphate
alt_id: CHEBI:23878
alt_id: CHEBI:14196
alt_id: CHEBI:14195
alt_id: CHEBI:4687
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" EXACT [ChEBI:]
synonym: "dolichyl D-xylosyl phosphate" EXACT [UniProt:]
synonym: "C25H45O8P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C30H53O8P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNWDPUAQSUCTOR-UXCOVKQZDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01191 "KEGG COMPOUND"
is_a: CHEBI:23875

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 dolichol phosphate that has formula C31H55O9P." []
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" EXACT [KEGG COMPOUND:]
synonym: "C31H55O9P" RELATED FORMULA [ChEBI:]
synonym: "C26H47O9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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/f/h36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-AFKDDPTMDB" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G10617 "KEGG GLYCAN"
xref: KEGG COMPOUND:C03862 "KEGG COMPOUND"
is_a: CHEBI:23875

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: "dolichyl beta-D-mannosyl phosphate" EXACT [UniProt:]
synonym: "C31H55O9P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGLXCEGQRIYVRV-KZEXXKIHDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15809


[Term]
id: CHEBI:17223
name: polyprenyl glucosyl phosphate
alt_id: CHEBI:8320
alt_id: CHEBI:14863
alt_id: CHEBI:26204
synonym: "polyprenyl glucosyl phosphates" EXACT [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:16046
name: alpha-D-galactosyl undecaprenyl diphosphate
alt_id: CHEBI:22383
alt_id: CHEBI:10240
alt_id: CHEBI:12315
def: "A polyprenyl glycosyl phosphate that has formula C61H102O12P2." []
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" EXACT [KEGG COMPOUND:]
synonym: "alpha-D-galactosyl-diphosphoundecaprenol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h66,68H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WADQQVAMGZIDFQ-UGJOGUPZDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04507 "KEGG COMPOUND"
is_a: CHEBI:26185


[Term]
id: CHEBI:16402
name: beta-D-mannosyl decaprenyl phosphate
alt_id: CHEBI:12385
alt_id: CHEBI:10409
alt_id: CHEBI:22810
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:14193
alt_id: CHEBI:23879
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: "dolichyl N-acetyl-alpha-D-glucosaminyl phosphate" EXACT [UniProt:]
synonym: "C28H50NO9P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C33H58NO9P" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/f/h34,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJAFYRSZBSGAET-AMCXUXCZDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04678 "KEGG COMPOUND"
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" EXACT [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=1/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/f/h34,39,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSVKTXNITHYTDN-ASDQQWLXDB" EXACT InChIKey [ChEBI:]
xref: KEGG GLYCAN:G00001 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04500 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58427
is_a: CHEBI:24274

[Term]
id: CHEBI:53028
name: 4-deoxy-4-formamido-beta-L-arabinopyranosyl undecaprenyl phosphate
def: "A polyprenyl glycosyl phosphate consisting of 4-deoxy-4-formamido-beta-L-arabinopyranose attached at the 1-position to undecaprenyl phosphate." []
synonym: "4-deoxy-4-formamido-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-Ara4FN" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h62,66H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDTATMYQJZYGGT-YWVKCLJBDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16156 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16591
relationship: has_functional_parent CHEBI:46992
is_a: CHEBI:26185


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h64H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAFPKKRTAQMYMS-ZMTQQJPSDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16157 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:46992
relationship: has_functional_parent CHEBI:16591
is_a: CHEBI:26185
relationship: is_tautomer_of CHEBI:58711

[Term]
id: CHEBI:24962
name: ketoaldonic acid phosphate
synonym: "ketoaldonic acid phosphates" EXACT [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:20751
alt_id: CHEBI:19551
alt_id: CHEBI:2230
alt_id: CHEBI:1075
def: "A ketoaldonic acid phosphate that has formula C6H11O9P." []
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" EXACT [ChEBI:]
synonym: "5-dehydro-2-deoxy-D-gluconate 6-phosphate" EXACT [ChEBI:]
synonym: "6-Phospho-5-dehydro-2-deoxy-D-gluconate" EXACT [KEGG COMPOUND:]
synonym: "5-Dehydro-2-deoxy-D-gluconate 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H11O9P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](CC(O)=O)[C@H](O)C(=O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLUPOJQIFXQXIT-GPFPFUKKDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04456 "KEGG COMPOUND"

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:11788
alt_id: CHEBI:1494
alt_id: CHEBI:20006
def: "A ketoaldonic acid phosphate that has formula C8H15O11P." []
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" EXACT [KEGG COMPOUND:]
synonym: "3-Deoxy-D-manno-octulosonate 8-phosphate" EXACT [KEGG COMPOUND:]
synonym: "3-deoxy-D-manno-octulosonate 8-phosphate" EXACT [ChEBI:]
synonym: "2-dehydro-3-deoxy-D-octonate 8-phosphate" EXACT [ChEBI:]
synonym: "C8H15O11P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CC(=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTNBXJBOAIDPME-YRZSGGRIDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04478 "KEGG COMPOUND"
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:29477
alt_id: CHEBI:1053
alt_id: CHEBI:11786
alt_id: CHEBI:19523
alt_id: CHEBI:11544
alt_id: CHEBI:20003
def: "A ketoaldonic acid phosphate that has formula C7H13O10P." []
synonym: "3-deoxy-D-arabino-heptulosonate-7-phosphate" EXACT [ChemIDplus:]
synonym: "3-deoxy-D-arabino-2-heptulosonic acid 7-(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "3-deoxy-7-O-phosphono-D-arabino-hept-2-ulosonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Dahp" EXACT [KEGG COMPOUND:]
synonym: "3-Deoxy-D-arabino-hept-2-ulosonate 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "3-Deoxy-D-arabino-heptulosonic acid 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate" EXACT [KEGG COMPOUND:]
synonym: "DAHP" EXACT [KEGG COMPOUND:]
synonym: "3-Deoxy-arabino-heptulonate 7-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJWIPEXIFFQAQZ-QFZKRPFEDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:9347056 "Beilstein Registry Number"
xref: KEGG COMPOUND:2627-73-8 "CAS Registry Number"
xref: KEGG COMPOUND:C04691 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:2627-73-8 "CAS Registry Number"

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" EXACT [ChEBI:]
synonym: "6-O-phosphono-D-arabino-hex-2-ulosonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-phospho-2-dehydro-D-gluconate" EXACT [UniProt:]
synonym: "C6H10O10P" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O10P/h13-14H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKUSPPOKDDRMIU-VAKCPZPRDZ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H8O10P/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKUSPPOKDDRMIU-IXPONUJWDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6609981 "Beilstein Registry Number"
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:36974
name: aminoglycoside phosphate
synonym: "aminoglycoside phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:37429
name: aldonolactone phosphate
synonym: "aldonolactone phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:37549
name: glycoside phosphate
synonym: "glycoside phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:37639
name: polysaccharide phosphate
synonym: "polysaccharide phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:14808
name: phospho-alpha-glucan
def: "An alpha-glucan having a phosphate group in an unspecified position." []
synonym: "phospho-alpha-glucans" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "(C40H74N5O29P2)n" RELATED FORMULA [ChEBI:]
xref: CiteXplore:15267227 "PubMed citation"
xref: CiteXplore:15620671 "PubMed citation"
xref: CiteXplore:8354290 "PubMed citation"
is_a: CHEBI:37639
is_a: CHEBI:33694

[Term]
id: CHEBI:37702
name: aldonate ester phosphate
synonym: "aldonate ester phosphates" EXACT [ChEBI:]
is_a: CHEBI:26816

[Term]
id: CHEBI:35724
name: carbohydrate sulfate
synonym: "carbohydrate sulphates" EXACT [ChEBI:]
synonym: "carbohydrate sulfates" EXACT [ChEBI:]
is_a: CHEBI:23008
is_a: CHEBI:25704
is_a: CHEBI:26819

[Term]
id: CHEBI:24589
name: monosaccharide sulfate
synonym: "monosaccharide sulfates" EXACT [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:28525
name: D-galactose 6-sulfate
alt_id: CHEBI:4142
alt_id: CHEBI:20959
relationship: has_functional_parent CHEBI:12936
is_a: CHEBI:24589

[Term]
id: CHEBI:16809
name: D-glucose 6-sulfate
alt_id: CHEBI:21003
alt_id: CHEBI:4171
alt_id: CHEBI:12969
def: "A monosaccharide sulfate that has formula C6H12O9S." []
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: "D-glucose 6-sulfate" EXACT [UniProt:]
synonym: "C6H12O9S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCUVLMCXSDWQQC-HYSBLWPCDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02827 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17634

is_a: CHEBI:24589

[Term]
id: CHEBI:24585
name: hexosamine sulfate
synonym: "hexosamine sulfates" EXACT [ChEBI:]
is_a: CHEBI:24589

[Term]
id: CHEBI:24155
name: galactosamine sulfate
synonym: "galactosamine sulfates" EXACT [ChEBI:]
is_a: CHEBI:24585

[Term]
id: CHEBI:20361
name: (4-deoxygluc-4-enosyluronic acid)-(1->3)-N-acetyl-D-galactosamine sulfate
is_a: CHEBI:24155

[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:20359
alt_id: CHEBI:11983
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" EXACT [UniProt:]
synonym: "4-Deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 4-sulfate" EXACT [KEGG COMPOUND:]
synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,20,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWBRFVRXCBBDEH-JMNHHNPCDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04864 "KEGG COMPOUND"
is_a: CHEBI:20361

[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:1825
alt_id: CHEBI:11984
alt_id: CHEBI:20360
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" EXACT [KEGG COMPOUND:]
synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1->3)-N-acetyl-D-galactosamine 6-sulfate" EXACT [UniProt:]
synonym: "4-deoxy-beta-D-gluc-4-enuronosyl-(1,3)-N-acetyl-D-galactosamine 6-sulfate" EXACT [ChEBI:]
synonym: "C14H21NO14S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C1=C(O[C@@]([H])(OC2([H])[C@@]([H])(O)C([H])(COS(O)(=O)=O)O[C@@]([H])(O)[C@@]2([H])NC(C)=O)[C@@]([H])(O)C1([H])O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,20,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUJZTFINDCQRGP-NEQOJRGBDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04865 "KEGG COMPOUND"
is_a: CHEBI:20361

[Term]
id: CHEBI:28447
name: N-acetyl-D-galactosamine 6-sulfate
alt_id: CHEBI:7112
alt_id: CHEBI:21504
relationship: has_functional_parent CHEBI:28037
is_a: CHEBI:24155

[Term]
id: CHEBI:37878
name: glucosamine sulfate
alt_id: CHEBI:24270
alt_id: CHEBI:37877
synonym: "glucosamine sulfates" EXACT [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
relationship: has_functional_parent CHEBI:17411
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
relationship: has_functional_parent CHEBI:17411

[Term]
id: CHEBI:17316
name: 2-N,6-O-disulfo-D-glucosamine
alt_id: CHEBI:12628
alt_id: CHEBI:12421
alt_id: CHEBI:7361
alt_id: CHEBI:7068
alt_id: CHEBI:21812
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: "N(2),6-disulfo-D-glucosamine" EXACT [UniProt:]
synonym: "N2,6-Disulfo-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "N,6-O-Disulfo-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO11S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(COS(O)(=O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NS(O)(=O)=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQSMUQUKNCGJCT-SSRTZTJGDJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03789 "KEGG COMPOUND"
is_a: CHEBI:37878

is_a: CHEBI:21794

[Term]
id: CHEBI:26829
name: sulfoglycolipid
def: "A sulfate ester of a glycolipid." []
synonym: "sulfolipids" EXACT [ChEBI:]
synonym: "sulfolipid" EXACT [ChEBI:]
synonym: "sulfoglycolipids" EXACT [ChEBI:]
is_a: CHEBI:33563
is_a: CHEBI:35724

[Term]
id: CHEBI:26828
name: sulfolipid I
is_a: CHEBI:26829

[Term]
id: CHEBI:36477
name: sulfoglycosphingolipid
synonym: "sulfoglycosphingolipids" EXACT [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:9338
alt_id: CHEBI:36499
alt_id: CHEBI:24143
alt_id: CHEBI:24142
alt_id: CHEBI:26827
alt_id: CHEBI:14289
synonym: "galactosylceramide sulfates" EXACT [ChEBI:]
synonym: "Sulfatide" EXACT [KEGG COMPOUND:]
synonym: "Cerebroside 3-sulfate" EXACT [KEGG COMPOUND:]
synonym: "Galactosylceramidesulfate" EXACT [KEGG COMPOUND:]
synonym: "galactosylceramide sulfate" EXACT [UniProt:]
synonym: "C25H46NO11SR" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06125 "KEGG COMPOUND"
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:37861
name: nucleotide-sugar sulfate
synonym: "nucleotide-sugar sulfates" EXACT [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:37909
name: oligosaccharide sulfate
synonym: "oligosaccharide sulfates" EXACT [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:37944
name: polysaccharide sulfate
synonym: "polysaccharide sulfates" EXACT [ChEBI:]
is_a: CHEBI:35724

[Term]
id: CHEBI:24821
name: indolyl carbohydrate
synonym: "indolyl carbohydrates" EXACT [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:23008

[Term]
id: CHEBI:17990
name: 1-O-(indol-3-ylacetyl)-beta-D-glucose
alt_id: CHEBI:18978
alt_id: CHEBI:14448
alt_id: CHEBI:24805
alt_id: CHEBI:5906
alt_id: CHEBI:14449
alt_id: CHEBI:5907
def: "An indolyl carbohydrate that has formula C16H19NO7." []
synonym: "1-O-Indol-3-ylacetyl-beta-D-glucose" EXACT [ChemIDplus:]
synonym: "beta-D-glucopyranose, 1-(1H-indole-3-acetate)" EXACT [ChemIDplus:]
synonym: "indole-3-acetic acid beta-D-glucoside" EXACT [ChEBI:]
synonym: "1-O-Indol-3-ylacetylglucose" EXACT [ChemIDplus:]
synonym: "Iaa-glucose" EXACT [ChemIDplus:]
synonym: "1-O-(1H-indol-3-ylacetyl)-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-(indole-3-acetyl)-beta-1-D-glucose" EXACT [ChEBI:]
synonym: "Indole-3-acetyl-beta-1-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "Indole-3-acetyl-beta-1-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHDMMUWDSFASNB-JZYAIQKZBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19817-95-9 "CAS Registry Number"
xref: Beilstein:496559 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04197 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15903
is_a: CHEBI:24821

[Term]
id: CHEBI:20685
name: 6-O-(indole-3-acetyl)-beta-D-glucose
is_a: CHEBI:24821
relationship: has_functional_parent CHEBI:15903

[Term]
id: CHEBI:48038
name: carbohydrate phosphonate
synonym: "carbohydrate phosphonates" EXACT [ChEBI:]
is_a: CHEBI:37735
is_a: CHEBI:23008

[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:16646
name: sugar
alt_id: CHEBI:9318
alt_id: CHEBI:15131
def: "A loose term applied to monosaccharides and lower oligosaccharides." []
synonym: "sucres" EXACT [ChEBI:]
synonym: "saccharon" EXACT [ChEBI:]
synonym: "azucares" EXACT [ChEBI:]
synonym: "sugars" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zucker" EXACT [ChEBI:]
synonym: "azucar" EXACT [ChEBI:]
synonym: "sugars" RELATED [ChEBI:]
synonym: "sucre" EXACT [ChEBI:]
synonym: "Sugar" EXACT [KEGG COMPOUND:]
synonym: "sugar" EXACT [UniProt:]
xref: KEGG COMPOUND:C11477 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "monosacarido" EXACT [ChEBI:]
synonym: "monosaccharides" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monosaccharid" EXACT [ChEBI:]
synonym: "monosacaridos" EXACT [IUPAC:]
synonym: "monosaccharide" EXACT [UniProt:]
synonym: "Monosaccharide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06698 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49139

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-IVMDWMLBBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680749 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:4167
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-QZABAPFNBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907386 "Beilstein Registry Number"
is_a: CHEBI:49126
relationship: has_functional_parent CHEBI:15903

[Term]
id: CHEBI:49131
name: 2-deoxy-2-((18)F)fluoro-beta-D-glucose
alt_id: CHEBI:594233
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-RCVQEXLNFJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7972575 "Beilstein Registry Number"
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" EXACT [MSDchem:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-UKFBFLRUBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907387 "Beilstein Registry Number"
xref: MSDchem:G2F "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "(18)FDG" EXACT [ChemIDplus:]
synonym: "Fludeoxyglucose F18" EXACT BRAND_NAME [ChemIDplus:]
synonym: "2-(fluoro-(18)F)-2-deoxy-alpha-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-AHXZWLDOFL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:105851-17-0 "CAS Registry Number"
xref: KEGG DRUG:D01843 "KEGG DRUG"
xref: Beilstein:8911359 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-GLCXRVCCFU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2047723 "Beilstein Registry Number"
xref: Beilstein:8319511 "Beilstein Registry Number"
is_a: CHEBI:49126
is_a: CHEBI:49134

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-GASJEMHNBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1364006 "Beilstein Registry Number"
is_a: CHEBI:49140
relationship: has_functional_parent CHEBI:4139

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-DVKNGEFBBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5476895 "Beilstein Registry Number"
xref: MSDchem:GAF "MSDchem"
is_a: CHEBI:49141
relationship: has_functional_parent CHEBI:28061

[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-VFUOTHLCBN" EXACT InChIKey [ChEBI:]
xref: MSDchem:2FG "MSDchem"
xref: Beilstein:2433901 "Beilstein Registry Number"
is_a: CHEBI:49141
relationship: has_functional_parent CHEBI:27667

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-MOOMFTQBFL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5735154 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-CBPJZXOFBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4904184 "Beilstein Registry Number"
is_a: CHEBI:49140
relationship: has_functional_parent CHEBI:4208

[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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-RXRWUWDJBD" EXACT InChIKey [ChEBI:]
xref: MSDchem:MAF "MSDchem"
xref: Beilstein:1680750 "Beilstein Registry Number"
is_a: CHEBI:49146
relationship: has_functional_parent CHEBI:28729

[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 [MSDchem:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-AIECOIEWBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907385 "Beilstein Registry Number"
xref: MSDchem:MBF "MSDchem"
is_a: CHEBI:49146
relationship: has_functional_parent CHEBI:28563

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCXUVYAZINUVJD-PRCAYWMUFY" EXACT InChIKey [ChEBI:]
xref: Beilstein:8838861 "Beilstein Registry Number"
is_a: CHEBI:49146

[Term]
id: CHEBI:51476
name: O-amino sugar
def: "A monosaccharide having one hydroxy group substituted with an amino group." []
synonym: "O-amino sugars" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:15693
name: aldose
alt_id: CHEBI:13755
alt_id: CHEBI:22305
alt_id: CHEBI:2561
def: "Aldehydic parent sugars (polyhydroxy aldehydes H[CH(OH)]nC(=O)H, n >= 2) and their intramolecular hemiacetals." []
synonym: "aldose" EXACT [UniProt:]
synonym: "aldoses" EXACT [ChEBI:]
synonym: "Aldose" EXACT [KEGG COMPOUND:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=MNQZXJOMYWMBOU-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01370 "KEGG COMPOUND"
is_a: CHEBI:35381

[Term]
id: CHEBI:16362
name: D-aldose
alt_id: CHEBI:4092
alt_id: CHEBI:20898
alt_id: CHEBI:12903
alt_id: CHEBI:12905
alt_id: CHEBI:12904
synonym: "D-aldoses" EXACT [ChEBI:]
synonym: "D-Aldose" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00737 "KEGG COMPOUND"
is_a: CHEBI:15693

[Term]
id: CHEBI:33914
name: aldotriose
synonym: "aldotrioses" EXACT [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:27137

[Term]
id: CHEBI:33915
name: aldotetrose
synonym: "aldotetrose" EXACT [ChEBI:]
synonym: "aldotetroses" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-IUYQGCFVBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:583-50-6 "CAS Registry Number"
xref: Beilstein:5805561 "Beilstein Registry Number"
xref: CiteXplore:16901854 "PubMed citation"
xref: KEGG COMPOUND:C01796 "KEGG COMPOUND"
xref: KEGG COMPOUND:583-50-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "L-erythrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@](O)(CO)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-DMTCNVIQBE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33946

[Term]
id: CHEBI:26992
name: threoses
is_a: CHEBI:33915

[Term]
id: CHEBI:33947
name: threose
synonym: "C4H8O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26992

[Term]
id: CHEBI:28587
name: D-threose
alt_id: CHEBI:21108
alt_id: CHEBI:4255
def: "A threose that has formula C4H8O4." []
synonym: "D-threo-tetrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-threose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-Threose" EXACT [ChemIDplus:]
synonym: "D-Threose" EXACT [KEGG COMPOUND:]
synonym: "D-threo-Tetrose" EXACT [KEGG COMPOUND:]
synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-QWWZWVQMBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95-43-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06463 "KEGG COMPOUND"
xref: KEGG COMPOUND:95-43-2 "CAS Registry Number"
is_a: CHEBI:33947

[Term]
id: CHEBI:21405
name: L-threose
def: "A threose that has formula C4H8O4." []
synonym: "L-(+)-Threose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTBSYETUWUMLBZ-IMJSIDKUBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95-44-3 "CAS Registry Number"
is_a: CHEBI:33947

[Term]
id: CHEBI:33916
name: aldopentose
synonym: "aldopentose" EXACT [ChEBI:]
synonym: "aldopentoses" EXACT [ChEBI:]
is_a: CHEBI:15693
is_a: CHEBI:25901

[Term]
id: CHEBI:25097
name: lyxose
alt_id: CHEBI:574849
alt_id: CHEBI:33945
synonym: "(+-)-Lyxose" EXACT [ChemIDplus:]
synonym: "lyxose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lyx" EXACT [JCBN:]
synonym: "lyxo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "dl-Lyxose" EXACT [ChemIDplus:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:65-42-9 "CAS Registry Number"
is_a: CHEBI:33916

[Term]
id: CHEBI:16789
name: D-lyxose
alt_id: CHEBI:12995
alt_id: CHEBI:4204
alt_id: CHEBI:21047
def: "A lyxose that has formula C5H10O5." []
synonym: "D-lyxose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lyxo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Lyx" EXACT [JCBN:]
synonym: "D-lyxose" EXACT [UniProt:]
synonym: "D-Lyxose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-UOWFLXDJBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1114-34-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00476 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28480
is_a: CHEBI:25097

[Term]
id: CHEBI:28543
name: alpha-D-lyxose
alt_id: CHEBI:22400
alt_id: CHEBI:10257
def: "A D-lyxose that has formula C5H10O5." []
synonym: "alpha-D-Lyx" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-STGXQOJABA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02204 "KEGG COMPOUND"
is_a: CHEBI:16789

[Term]
id: CHEBI:28480
name: L-lyxose
alt_id: CHEBI:6269
alt_id: CHEBI:21357
def: "A lyxose that has formula C5H10O5." []
synonym: "L-lyxose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Lyx" EXACT [JCBN:]
synonym: "L-lyxo-furanose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Lyxose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-YUPRTTJUBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01508 "KEGG COMPOUND"
xref: KEGG COMPOUND:1949-78-6 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16789
is_a: CHEBI:25097

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c1-4(9)6(11,3-8)5(10)2-7/h2-5,9-11H,1H3/t4-,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMHIUKCEPXGTRP-HCWXCVPCBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1240299 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28480
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" EXACT [IUPAC:]
synonym: "C-5,C-5,O-4-trimethyl-L-lyxose" EXACT [ChEBI:]
synonym: "C8H16O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](O)(C=O)[C@]([H])(O)[C@@]([H])(OC)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXFVJCLMUVIKKX-LYFYHCNIBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1707604 "Beilstein Registry Number"
is_a: CHEBI:23628
relationship: has_functional_parent CHEBI:28480

[Term]
id: CHEBI:18222
name: xylose
alt_id: CHEBI:27348
alt_id: CHEBI:33944
alt_id: CHEBI:10085
alt_id: CHEBI:46500
alt_id: CHEBI:15332
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" EXACT [JCBN:]
synonym: "xylose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xylose" EXACT [KEGG COMPOUND:]
synonym: "xylose" EXACT [UniProt:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@H](O)[C@@H](O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-VPENINKCBR" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01394 "KEGG COMPOUND"
is_a: CHEBI:33916

[Term]
id: CHEBI:53455
name: D-xylopyranose
alt_id: CHEBI:613206
def: "The pyranose form of D-xylose." []
synonym: "D-xylose" RELATED [ChEBI:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1COC(O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-IOVATXLUBL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:17979222 "PubMed citation"
xref: Beilstein:1280757 "Beilstein Registry Number"
xref: CiteXplore:7540499 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-LECHCGJUBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02205 "KEGG COMPOUND"
is_a: CHEBI:53455

[Term]
id: CHEBI:28161
name: beta-D-xylose
alt_id: CHEBI:574848
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-KKQCNMDGBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02096 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-CZBDKTQLBE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:18222

[Term]
id: CHEBI:15936
name: aldehydo-D-xylose
alt_id: CHEBI:4265
alt_id: CHEBI:21118
alt_id: CHEBI:13033
def: "A xylose that has formula C5H10O5." []
synonym: "D-Xyl" EXACT [JCBN:]
synonym: "D-xylose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(D)-Xylose" EXACT [ChemIDplus:]
synonym: "(+)-Xylose" EXACT [ChemIDplus:]
synonym: "D-xylo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wood sugar" EXACT [KEGG COMPOUND:]
synonym: "D-Xylose" EXACT [KEGG COMPOUND:]
synonym: "D-xylose" RELATED [UniProt:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-VPENINKCBR" RELATED InChIKey [ChEBI:]
xref: Beilstein:1562108 "Beilstein Registry Number"
xref: Gmelin:486611 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00181 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-86-6 "CAS Registry Number"
is_a: CHEBI:18222

[Term]
id: CHEBI:17979
name: aldehydo-L-xylose
alt_id: CHEBI:13189
alt_id: CHEBI:6325
alt_id: CHEBI:21424
def: "A xylose that has formula C5H10O5." []
synonym: "L-xylo-pentose" EXACT [IUPAC:]
synonym: "L-Xyl" EXACT [JCBN:]
synonym: "L(+)-Xylose" EXACT [ChemIDplus:]
synonym: "L-xylose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-xylose" RELATED [UniProt:]
synonym: "L-Xylose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-WISUUJSJBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01510 "KEGG COMPOUND"
xref: KEGG COMPOUND:609-06-3 "CAS Registry Number"
is_a: CHEBI:18222

[Term]
id: CHEBI:26976
name: thioribose
synonym: "thioriboses" EXACT [ChEBI:]
is_a: CHEBI:33916

[Term]
id: CHEBI:16895
name: S-methyl-5-thio-D-ribose
alt_id: CHEBI:22007
alt_id: CHEBI:2101
alt_id: CHEBI:12148
def: "A thioribose that has formula C6H12O4S." []
synonym: "5-Deoxy-5-(methylthio)ribose" EXACT [ChemIDplus:]
synonym: "5-S-methyl-5-thio-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Methylthioribose" EXACT [ChemIDplus:]
synonym: "S(5)-methyl-5-thio-D-ribose" EXACT [ChEBI:]
synonym: "S-Methyl-5-thio-D-ribose" EXACT [KEGG COMPOUND:]
synonym: "5-Methylthio-D-ribose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CSC)[C@@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACWASDPGAVYCNI-JKUQZMGJBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23656-67-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03089 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16988
is_a: CHEBI:26976

[Term]
id: CHEBI:45738
name: 5-S-methyl-5-thio-alpha-D-ribofuranose
is_a: CHEBI:16895

[Term]
id: CHEBI:18004
name: D-hamamelose
alt_id: CHEBI:4192
alt_id: CHEBI:21034
alt_id: CHEBI:12988
def: "An aldopentose that has formula C6H12O6." []
synonym: "2-C-(hydroxymethyl)-D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-C-Hydroxymethyl-D-ribose" EXACT [ChemIDplus:]
synonym: "D-Hamamelose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@](O)(CO)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGVNGXVNRCEBDS-HSUXUTPPBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4573-78-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01906 "KEGG COMPOUND"
xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16988
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" EXACT [KEGG COMPOUND:]
synonym: "Hamamelose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@]1(O)[C@H](O)OC[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPZIZDWZKIXVRZ-KVTDHHQDBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724545 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08351 "KEGG COMPOUND"
xref: KEGG COMPOUND:4573-78-8 "CAS Registry Number"
is_a: CHEBI:18004

[Term]
id: CHEBI:33942
name: ribose
alt_id: CHEBI:26564
synonym: "ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rib" EXACT [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
synonym: "D-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Rib" EXACT [JCBN:]
synonym: "D-ribo-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribose" EXACT [UniProt:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33942

[Term]
id: CHEBI:28816
name: 2-deoxy-D-ribose
alt_id: CHEBI:4432
alt_id: CHEBI:19556
def: "A deoxypentose that has formula C5H10O4." []
synonym: "2-deoxy-D-erythro-pentose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-dRib" EXACT [JCBN:]
synonym: "2-Deoxy-D-ribose" EXACT [KEGG COMPOUND:]
synonym: "Thyminose" RELATED [KEGG COMPOUND:]
synonym: "Deoxyribose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASJSAQIRZKANQN-CRCLSJGQBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01801 "KEGG COMPOUND"
xref: KEGG COMPOUND:533-67-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16988
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVQAVWAHRUNNPG-LMVFSUKVBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:533-67-5 "CAS Registry Number"
xref: KEGG COMPOUND:533-67-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08347 "KEGG COMPOUND"
is_a: CHEBI:28816

[Term]
id: CHEBI:47013
name: D-ribofuranose
alt_id: CHEBI:46999
alt_id: CHEBI:4233
def: "A ribofuranose that has formula C5H10O5." []
synonym: "D-ribose" RELATED [UniProt:]
synonym: "D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" EXACT [IUPAC:]
synonym: "D-Ribose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-SOOFDHNKBV" EXACT InChIKey [ChEBI:]
xref: Gmelin:364108 "Gmelin Registry Number"
xref: Beilstein:1904878 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00121 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-69-1 "CAS Registry Number"
is_a: CHEBI:46998
is_a: CHEBI:16988

[Term]
id: CHEBI:45506
name: alpha-D-ribose
alt_id: CHEBI:45501
alt_id: CHEBI:22410
def: "A D-ribofuranose that has formula C5H10O5." []
synonym: "RIBOSE" EXACT [MSDchem:]
synonym: "alpha-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Rib" EXACT [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-AIHAYLRMBM" EXACT InChIKey [ChEBI:]
xref: Gmelin:2027190 "Gmelin Registry Number"
xref: Beilstein:3587846 "Beilstein Registry Number"
xref: Beilstein:1722195 "Beilstein Registry Number"
xref: Beilstein:6052585 "Beilstein Registry Number"
xref: MSDchem:RIB "MSDchem"
is_a: CHEBI:47013
relationship: is_enantiomer_of CHEBI:47004

[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" RELATED [UniProt:]
synonym: "beta-D-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Rib" EXACT [JCBN:]
synonym: "BETA-D-RIBOFURANOSYL" EXACT [MSDchem:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-TXICZTDVBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4291150 "Beilstein Registry Number"
xref: Gmelin:396976 "Gmelin Registry Number"
xref: Beilstein:1722194 "Beilstein Registry Number"
xref: MSDchem:BDR "MSDchem"
relationship: is_enantiomer_of CHEBI:47005
is_a: CHEBI:47013

[Term]
id: CHEBI:47006
name: D-ribopyranose
def: "A ribopyranose that has formula C5H10O5." []
synonym: "(3R,4R,5R)-tetrahydro-2H-pyran-2,3,4,5-tetrol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-SOOFDHNKBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1560983 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Ribopyranose" EXACT [KEGG COMPOUND:]
synonym: "RIBOSE(PYRANOSE FORM)" EXACT [MSDchem:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-TXICZTDVBD" EXACT InChIKey [ChEBI:]
xref: Gmelin:746556 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08353 "KEGG COMPOUND"
xref: Beilstein:1722186 "Beilstein Registry Number"
xref: MSDchem:RIP "MSDchem"
is_a: CHEBI:47006
relationship: is_enantiomer_of CHEBI:47012

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-AIHAYLRMBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722187 "Beilstein Registry Number"
is_a: CHEBI:47006
relationship: is_enantiomer_of CHEBI:47011

[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" EXACT [IUPAC:]
synonym: "D-ribo-2,3,4,5-tetrahydroxyvaleraldehyde" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-LMVFSUKVBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1723081 "Beilstein Registry Number"
xref: ChemIDplus:50-69-1 "CAS Registry Number"
xref: Gmelin:240736 "Gmelin Registry Number"
is_a: CHEBI:16988
relationship: is_enantiomer_of CHEBI:47015
is_a: CHEBI:47024

[Term]
id: CHEBI:46997
name: L-ribose
synonym: "L-ribose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Rib" EXACT [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: "A ribofuranose that has formula C5H10O5." []
synonym: "L-ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4R,5S)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" EXACT [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-OWMBCFKOBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1904879 "Beilstein Registry Number"
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" EXACT [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-NEEWWZBLBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:8977514 "Beilstein Registry Number"
is_a: CHEBI:47000
relationship: is_enantiomer_of CHEBI:45506

[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" EXACT [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-FCAWWPLPBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1904882 "Beilstein Registry Number"
is_a: CHEBI:47000
relationship: is_enantiomer_of CHEBI:47002

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-OWMBCFKOBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1904860 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-NEEWWZBLBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2039535 "Beilstein Registry Number"
is_a: CHEBI:47010
relationship: is_enantiomer_of CHEBI:47008

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-FCAWWPLPBD" EXACT InChIKey [ChEBI:]
xref: Gmelin:1043747 "Gmelin Registry Number"
xref: Beilstein:2039536 "Beilstein Registry Number"
is_a: CHEBI:47010
relationship: is_enantiomer_of CHEBI:27476

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-MROZADKFBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24259-59-4 "CAS Registry Number"
xref: Gmelin:1925938 "Gmelin Registry Number"
xref: Beilstein:1723084 "Beilstein Registry Number"
is_a: CHEBI:46997
relationship: is_enantiomer_of CHEBI:47014
is_a: CHEBI:47024

[Term]
id: CHEBI:46998
name: ribofuranose
synonym: "ribofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(3R,4S,5R)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
xref: Beilstein:9914873 "Beilstein Registry Number"
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" EXACT [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:147-81-9 "CAS Registry Number"
is_a: CHEBI:33916

[Term]
id: CHEBI:17108
name: D-arabinose
alt_id: CHEBI:20914
alt_id: CHEBI:12915
alt_id: CHEBI:4103
synonym: "D-Ara" EXACT [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:]
xref: KEGG COMPOUND:C00216 "KEGG COMPOUND"
xref: KEGG COMPOUND:10323-20-3 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-WDCZJNDABW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723079 "Beilstein Registry Number"
xref: ChemIDplus:10323-20-3 "CAS Registry Number"
xref: Gmelin:1603913 "Gmelin Registry Number"
xref: Beilstein:5244984 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:10323-20-3 "CAS Registry Number"
is_a: CHEBI:46982
relationship: is_enantiomer_of CHEBI:6182
is_a: CHEBI:17108

[Term]
id: CHEBI:46994
name: D-arabinopyranose
def: "A D-arabinose that has formula C5H10O5." []
synonym: "D-arabinose" RELATED [UniProt:]
synonym: "D-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1COC(O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-ZRMNMSDTBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2039533 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-MBMOQRBOBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722184 "Beilstein Registry Number"
xref: Gmelin:363950 "Gmelin Registry Number"
is_a: CHEBI:46994
relationship: is_enantiomer_of CHEBI:46987

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-SQOUGZDYBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722182 "Beilstein Registry Number"
xref: Gmelin:1043744 "Gmelin Registry Number"
is_a: CHEBI:46994
relationship: is_enantiomer_of CHEBI:40886

[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" EXACT [JCBN:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:5328-37-0 "CAS Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
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-arabinose" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-HWQSCIPKBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680037 "Beilstein Registry Number"
xref: Gmelin:82843 "Gmelin Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: ChemIDplus:87-72-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00259 "KEGG COMPOUND"
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" EXACT [MSDchem:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-KLVWXMOXBB" EXACT InChIKey [ChEBI:]
xref: Gmelin:1732761 "Gmelin Registry Number"
xref: MSDchem:ARB "MSDchem"
xref: Beilstein:1722190 "Beilstein Registry Number"
is_a: CHEBI:17535
relationship: is_enantiomer_of CHEBI:46996

[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" EXACT [ChEBI:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
synonym: "N[C@H]1CO[C@H](O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEVMNXDFKAZCIM-KLVWXMOXBI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46991
relationship: has_functional_parent CHEBI:40886

[Term]
id: CHEBI:46987
name: alpha-L-arabinopyranose
alt_id: CHEBI:40820
alt_id: CHEBI:10420
alt_id: CHEBI:543311
def: "A L-arabinopyranose that has formula C5H10O5." []
synonym: "alpha-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-L-ARABINOSE" EXACT [MSDchem:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRBFZHDQGSBBOR-QMKXCQHVBW" EXACT InChIKey [ChEBI:]
xref: Gmelin:1006485 "Gmelin Registry Number"
xref: Beilstein:1722189 "Beilstein Registry Number"
xref: MSDchem:ARA "MSDchem"
xref: KEGG COMPOUND:C02479 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:46995
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEVMNXDFKAZCIM-QMKXCQHVBD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46991
relationship: has_functional_parent CHEBI:46987

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/t2-,3-,4+,5?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEVMNXDFKAZCIM-HWQSCIPKBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46990
relationship: has_functional_parent CHEBI:17535

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASJSAQIRZKANQN-UHNVWZDZBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02783 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30849
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYMYPHUHKUWMLA-VAYJURFEBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5244985 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11476 "KEGG COMPOUND"
xref: Beilstein:1723085 "Beilstein Registry Number"
xref: KEGG COMPOUND:5328-37-0 "CAS Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
is_a: CHEBI:30849
is_a: CHEBI:46982
relationship: is_enantiomer_of CHEBI:46983

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-HWQSCIPKBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06115 "KEGG COMPOUND"
xref: Beilstein:1904880 "Beilstein Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-KLVWXMOXBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5242094 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "ALPHA-L-ARABINOFURANOSE" EXACT [MSDchem:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMFHBZSHGGEWLO-QMKXCQHVBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02604 "KEGG COMPOUND"
xref: MSDchem:AHR "MSDchem"
xref: Beilstein:1904883 "Beilstein Registry Number"
is_a: CHEBI:6178

[Term]
id: CHEBI:46990
name: 4-amino-4-deoxy-L-arabinose
synonym: "L-Ara4N" EXACT [ChEBI:]
synonym: "4-amino-4-deoxy-L-arabinose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11NO4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:46988
relationship: has_functional_parent CHEBI:30849

[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" EXACT [IUPAC:]
synonym: "C5H10O5" RELATED FORMULA [ChEBI:]
xref: Beilstein:8911327 "Beilstein Registry Number"
is_a: CHEBI:22599

[Term]
id: CHEBI:46988
name: 4-amino-4-deoxyarabinose
synonym: "Ara4N" EXACT [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:]
xref: ChemIDplus:33406-49-4 "CAS Registry Number"
is_a: CHEBI:46989
relationship: has_functional_parent CHEBI:22599

[Term]
id: CHEBI:33917
name: aldohexose
synonym: "aldohexoses" EXACT [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" EXACT [ChEBI:]
synonym: "gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glc" EXACT [JCBN:]
synonym: "glucose" EXACT [UniProt:]
synonym: "Glucose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00293 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-99-7 "CAS Registry Number"
is_a: CHEBI:33917

[Term]
id: CHEBI:37624
name: L-glucose
synonym: "L(-)-glucose" EXACT [ChemIDplus:]
synonym: "L-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:921-60-8 "CAS Registry Number"
xref: ChemIDplus:1724626 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-VANKVMQKBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:921-60-8 "CAS Registry Number"
xref: ChemIDplus:1724626 "Beilstein Registry Number"
is_a: CHEBI:37624
relationship: is_enantiomer_of CHEBI:42758
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-ZZWDRFIYBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206321 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-MDMQIMBFBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907372 "Beilstein Registry Number"
is_a: CHEBI:37627
relationship: is_enantiomer_of CHEBI:17925

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QYESYBIKBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907373 "Beilstein Registry Number"
is_a: CHEBI:37627
relationship: is_enantiomer_of CHEBI:15903

[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 D-glucose that has formula C6H12O6." []
synonym: "D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucose" RELATED [UniProt:]
synonym: "Dextrose" EXACT [KEGG COMPOUND:]
synonym: "Grape sugar" EXACT [KEGG COMPOUND:]
synonym: "D-Glucose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-GASJEMHNBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00031 "KEGG COMPOUND"
xref: Gmelin:83256 "Gmelin Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: KEGG COMPOUND:50-99-7 "CAS Registry Number"
xref: CiteXplore:16901854 "PubMed citation"
xref: Beilstein:1281604 "Beilstein Registry Number"
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:320609
alt_id: CHEBI:41140
alt_id: CHEBI:22795
def: "A D-glucopyranose that has formula C6H12O6." []
synonym: "Glucoside" EXACT [ChemIDplus:]
synonym: "beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-D-Glucose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-glucose" EXACT [UniProt:]
synonym: "BETA-D-GLUCOSE" EXACT [MSDchem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-VFUOTHLCBI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:492-61-5 "CAS Registry Number"
xref: Gmelin:648637 "Gmelin Registry Number"
xref: Beilstein:1281607 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00221 "KEGG COMPOUND"
xref: MSDchem:BGC "MSDchem"
xref: ChemIDplus:492-61-5 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:37631
is_a: CHEBI:4167

[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
synonym: "sinapoyl 2-O-sinapoyl-beta-D-glucoside" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "1,2-bis-O-sinapoyl-beta-D-glucoside" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQDOTXAUJBODDM-STUNQXDBBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04275 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15903

[Term]
id: CHEBI:16279
name: 1-O-trans-cinnamoyl-beta-D-glucopyranose
alt_id: CHEBI:12880
alt_id: CHEBI:11214
alt_id: CHEBI:27074
alt_id: CHEBI:10721
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJGRGYBLAHPYOM-HOLMNUNMBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04164 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15903

[Term]
id: CHEBI:28393
name: beta-D-glucosamine
alt_id: CHEBI:42813
alt_id: CHEBI:496697
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-QZABAPFNBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723616 "Beilstein Registry Number"
xref: Gmelin:720725 "Gmelin Registry Number"
xref: MSDchem:GCS "MSDchem"
xref: KEGG COMPOUND:C08349 "KEGG COMPOUND"
xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number"
is_a: CHEBI:47977
relationship: has_functional_parent CHEBI:15903

[Term]
id: CHEBI:6951
name: miserotoxin
def: "A toxin found in many species of Astragalus, such as Astragalus miser (timber milk-vetch)." []
synonym: "3-nitropropyl beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitropropyl-beta-D-glucopyranoside" EXACT [ChemIDplus:]
synonym: "3-nitro-1-propyl-beta-D-glucoside" EXACT [ChemIDplus:]
synonym: "Miserotoxin" EXACT [KEGG COMPOUND:]
synonym: "C9H17NO8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@@H](OCCCN(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDJSHLXEHWCLEP-SYHAXYEDBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:24502-76-9 "CAS Registry Number"
xref: ChemIDplus:24502-76-9 "CAS Registry Number"
xref: Beilstein:1348639 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08507 "KEGG COMPOUND"
relationship: has_role CHEBI:38231
relationship: has_functional_parent CHEBI:15903

[Term]
id: CHEBI:15866
name: 2-deoxy-D-glucose
alt_id: CHEBI:1078
alt_id: CHEBI:11565
alt_id: CHEBI:11569
alt_id: CHEBI:19553
def: "A deoxyglucose that has formula C6H12O5." []
synonym: "2-Deoxy-D-mannose" EXACT [ChemIDplus:]
synonym: "2-deoxy-D-arabino-hexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Deoxyglucose" EXACT [ChemIDplus:]
synonym: "D-2dGlc" EXACT [JCBN:]
synonym: "2-Deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "2-Deoxy-D-arabino-hexose" EXACT [KEGG COMPOUND:]
synonym: "D-arabino-2-Deoxyhexose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRYALKFFQXWPIH-PBXRRBTRBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:154-17-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00586 "KEGG COMPOUND"
xref: KEGG COMPOUND:154-17-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17634
relationship: has_functional_parent CHEBI:4167
is_a: CHEBI:23623

[Term]
id: CHEBI:17925
name: alpha-D-glucose
alt_id: CHEBI:42802
alt_id: CHEBI:10242
alt_id: CHEBI:320178
alt_id: CHEBI:40557
alt_id: CHEBI:12318
alt_id: CHEBI:22386
def: "A D-glucopyranose that has formula C6H12O6." []
synonym: "alpha-dextrose" EXACT [ChemIDplus:]
synonym: "alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Glucose" EXACT [KEGG COMPOUND:]
synonym: "ALPHA-D-GLUCOSE" EXACT [MSDchem:]
synonym: "alpha-D-glucose" EXACT [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-DVKNGEFBBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5730158 "Beilstein Registry Number"
xref: Gmelin:329225 "Gmelin Registry Number"
xref: Beilstein:1281608 "Beilstein Registry Number"
xref: ChemIDplus:492-62-6 "CAS Registry Number"
xref: MSDchem:GLC "MSDchem"
xref: KEGG COMPOUND:C00267 "KEGG COMPOUND"
xref: MSDchem:AGC "MSDchem"
xref: NIST Chemistry WebBook:492-62-6 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:37630
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-UKFBFLRUBK" EXACT InChIKey [ChEBI:]
xref: Gmelin:1653887 "Gmelin Registry Number"
xref: Beilstein:1723617 "Beilstein Registry Number"
xref: MSDchem:PA1 "MSDchem"
is_a: CHEBI:47977
relationship: has_functional_parent CHEBI:17925

[Term]
id: CHEBI:17901
name: 6-O-acetyl-D-glucose
alt_id: CHEBI:2166
alt_id: CHEBI:12204
alt_id: CHEBI:20693
synonym: "6-O-acetyl-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Acetyl-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "6-acetyl-D-glucose" EXACT [UniProt:]
synonym: "6-acetyl-D-glucose" EXACT [ChEBI:]
synonym: "C8H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,8u/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILLOJQCWUBEHBA-QFIRDOSVBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02655 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17634
relationship: has_functional_parent CHEBI:4167

[Term]
id: CHEBI:47977
name: 2-amino-2-deoxy-D-glucopyranose
alt_id: CHEBI:47972
alt_id: CHEBI:570033
alt_id: CHEBI:4162
def: "A D-glucosamine that has formula C6H13NO5." []
synonym: "D-glucosamine" RELATED [UniProt:]
synonym: "2-amino-2-deoxy-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chitosamine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "D-Glucosamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSWZFWKMSRAUBD-IVMDWMLBBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1423209 "Beilstein Registry Number"
xref: Gmelin:397125 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00329 "KEGG COMPOUND"
xref: KEGG COMPOUND:3416-24-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:4167
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" EXACT [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" EXACT [IUPAC:]
synonym: "D-GLUCOSE IN LINEAR FORM" EXACT [MSDchem:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-SLPGGIOYBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724615 "Beilstein Registry Number"
xref: Gmelin:306224 "Gmelin Registry Number"
xref: MSDchem:GLO "MSDchem"
is_a: CHEBI:17634
relationship: is_enantiomer_of CHEBI:37626
is_a: CHEBI:37663

[Term]
id: CHEBI:20993
name: aldehydo-D-glucosamine
def: "A D-glucosamine that has formula C6H13NO5." []
synonym: "2-amino-2-deoxy-aldehydo-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZHXIRIBWMQPQF-SLPGGIOYBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3416-24-8 "CAS Registry Number"
xref: ChemIDplus:1724602 "Beilstein Registry Number"
is_a: CHEBI:17315
relationship: has_functional_parent CHEBI:42758

[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" EXACT [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOYNUTHNTBLRMT-SLPGGIOYBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:5732367 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:42758
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOYNUTHNTBLRMT-MXWOLSILFM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8319880 "Beilstein Registry Number"
is_a: CHEBI:49135
is_a: CHEBI:49134

[Term]
id: CHEBI:17634
name: D-glucose
alt_id: CHEBI:20999
alt_id: CHEBI:12965
synonym: "grape sugar" EXACT [ChemIDplus:]
synonym: "D(+)-glucose" EXACT [ChemIDplus:]
synonym: "Traubenzucker" EXACT [ChemIDplus:]
synonym: "dextrose" EXACT [NIST Chemistry WebBook:]
synonym: "D-(+)-glucose" EXACT [NIST Chemistry WebBook:]
synonym: "D-gluco-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucose" EXACT [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:50-99-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-99-7 "CAS Registry Number"
is_a: CHEBI:17608
is_a: CHEBI:17234

[Term]
id: CHEBI:20741
name: 6-O-methyl-D-glucose
synonym: "6-O-Methylglucose" EXACT [ChemIDplus:]
synonym: "O(6)-methyl-D-glucose" EXACT [ChEBI:]
synonym: "6-O-methyl-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14O6" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(COC)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFHNQKKLOLZRQE-BDVNFPICBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2461-70-3 "CAS Registry Number"
xref: Beilstein:1725360 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17634

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZYRMLAWNVOIEX-SLPGGIOYBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7625-23-2 "CAS Registry Number"
xref: Beilstein:82265 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06478 "KEGG COMPOUND"
xref: KEGG COMPOUND:7625-23-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17634
is_a: CHEBI:22557

[Term]
id: CHEBI:49137
name: 2-deoxy-2-fluoro-D-glucose
synonym: "2-deoxy-2-fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:17634

[Term]
id: CHEBI:49134
name: 2-deoxy-2-((18)F)fluoro-D-glucose
synonym: "Fluorodeoxyglucose F18" EXACT [ChemIDplus:]
synonym: "(18)F fluorodeoxyglucose" EXACT [ChemIDplus:]
synonym: "2-deoxy-2-((18)F)fluoro-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-2-(fluoro-(18)F)-D-glucose" EXACT [ChemIDplus:]
synonym: "2-deoxy-2-fluoro-(18)F-D-glucose" EXACT [ChemIDplus:]
synonym: "fluorine-18 fluorodeoxyglucose" EXACT [ChemIDplus:]
synonym: "((18)F)-2-fluoro-2-deoxy-D-glucose" EXACT [ChemIDplus:]
synonym: "2-deoxy-2-((18)F)fluoroglucose" EXACT [ChemIDplus:]
synonym: "C6H11FO5" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:63503-12-8 "CAS Registry Number"
is_a: CHEBI:49127
is_a: CHEBI:49137

[Term]
id: CHEBI:28260
name: galactose
alt_id: CHEBI:5256
alt_id: CHEBI:33933
alt_id: CHEBI:24162
synonym: "Galaktose" EXACT [ChEBI:]
synonym: "galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gal" EXACT [JCBN:]
synonym: "galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galactose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: NIST Chemistry WebBook:26566-61-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01582 "KEGG COMPOUND"
xref: ChemIDplus:26566-61-0 "CAS Registry Number"
is_a: CHEBI:33917

[Term]
id: CHEBI:37618
name: L-galactose
synonym: "L-galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Gal" EXACT [JCBN:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-DPYQTVNSBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724622 "Beilstein Registry Number"
is_a: CHEBI:37618
relationship: is_enantiomer_of CHEBI:17118
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: "L-galactose" RELATED [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-DHVFOXMCBG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1420663 "Gmelin Registry Number"
xref: Beilstein:1423216 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-SXUWKVJYBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723631 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01825 "KEGG COMPOUND"
xref: KEGG COMPOUND:15572-79-9 "CAS Registry Number"
xref: MSDchem:GXL "MSDchem"
is_a: CHEBI:37619
relationship: is_enantiomer_of CHEBI:28061

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-KGJVWPDLBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907370 "Beilstein Registry Number"
is_a: CHEBI:37619
relationship: is_enantiomer_of CHEBI:27667

[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
alt_id: CHEBI:425778
def: "The D-enantiomer of galactopyranose." []
synonym: "D-Galactose" EXACT [KEGG COMPOUND:]
synonym: "D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactose" RELATED [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-SVZMEOIVBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00124 "KEGG COMPOUND"
xref: ChemIDplus:10257-28-0 "CAS Registry Number"
xref: Gmelin:83257 "Gmelin Registry Number"
xref: KEGG COMPOUND:59-23-4 "CAS Registry Number"
xref: Beilstein:1281605 "Beilstein Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
is_a: CHEBI:12936
is_a: CHEBI:37621

[Term]
id: CHEBI:27667
name: beta-D-galactose
alt_id: CHEBI:22774
alt_id: CHEBI:177095
alt_id: CHEBI:42889
alt_id: CHEBI:42776
alt_id: CHEBI:10383
def: "A D-galactopyranose that has formula C6H12O6." []
synonym: "beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-D-GALACTOSE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-FPRJBGLDBO" EXACT InChIKey [ChEBI:]
xref: Gmelin:648639 "Gmelin Registry Number"
xref: Beilstein:1680744 "Beilstein Registry Number"
xref: MSDchem:GLB "MSDchem"
xref: KEGG COMPOUND:C00962 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:37620
is_a: CHEBI:4139

[Term]
id: CHEBI:28061
name: alpha-D-galactose
alt_id: CHEBI:22373
alt_id: CHEBI:10231
alt_id: CHEBI:42741
def: "A D-galactopyranose that has formula C6H12O6." []
synonym: "alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Galactose" EXACT [KEGG COMPOUND:]
synonym: "ALPHA D-GALACTOSE" EXACT [MSDchem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-PHYPRBDBBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1281609 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3646-73-9 "CAS Registry Number"
xref: Gmelin:648638 "Gmelin Registry Number"
xref: ChemIDplus:3646-73-9 "CAS Registry Number"
xref: KEGG COMPOUND:59-23-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00984 "KEGG COMPOUND"
xref: MSDchem:GLA "MSDchem"
relationship: is_enantiomer_of CHEBI:42905
is_a: CHEBI:4139

[Term]
id: CHEBI:37662
name: aldehydo-galactose
synonym: "rel-(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" EXACT [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: "A D-galactose that has formula C6H12O6." []
synonym: "aldehydo-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-KCDKBNATBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724619 "Beilstein Registry Number"
is_a: CHEBI:12936
relationship: is_enantiomer_of CHEBI:37617
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRYALKFFQXWPIH-HSUXUTPPBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1949-89-9 "CAS Registry Number"
xref: KEGG COMPOUND:1949-89-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02781 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17118
relationship: has_functional_parent CHEBI:12936
is_a: CHEBI:23622

[Term]
id: CHEBI:12936
name: D-galactose
synonym: "D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Gal" EXACT [JCBN:]
synonym: "D-galacto-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-galactose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZYRMLAWNVOIEX-BGPJRJDNBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:82267 "Beilstein Registry Number"
xref: KEGG COMPOUND:14122-18-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06474 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:12936
is_a: CHEBI:22557

[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" EXACT [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:20900
alt_id: CHEBI:12906
synonym: "D-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-All" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-IVMDWMLBBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2595-97-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01487 "KEGG COMPOUND"
xref: Beilstein:1907363 "Beilstein Registry Number"
xref: Gmelin:972272 "Gmelin Registry Number"
is_a: CHEBI:17393
is_a: CHEBI:37742

[Term]
id: CHEBI:40656
name: beta-D-allose
alt_id: CHEBI:40649
alt_id: CHEBI:37685
def: "A D-allopyranose that has formula C6H12O6." []
synonym: "beta-D-allopyranose" RELATED [UniProt:]
synonym: "D-ALLOPYRANOSE" EXACT [MSDchem:]
synonym: "beta-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QZABAPFNBC" EXACT InChIKey [ChEBI:]
xref: MSDchem:ALL "MSDchem"
xref: Beilstein:1617535 "Beilstein Registry Number"
is_a: CHEBI:4093
relationship: is_enantiomer_of CHEBI:37740

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-UKFBFLRUBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1281611 "Beilstein Registry Number"
is_a: CHEBI:4093
relationship: is_enantiomer_of CHEBI:37744

[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" EXACT [MSDchem:]
synonym: "aldehydo-D-allose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-allose" RELATED [ChemIDplus:]
synonym: "(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-BGPJRJDNBC" EXACT InChIKey [ChEBI:]
xref: MSDchem:AOS "MSDchem"
xref: Beilstein:6054455 "Beilstein Registry Number"
xref: Beilstein:1724623 "Beilstein Registry Number"
xref: ChemIDplus:2595-97-3 "CAS Registry Number"
is_a: CHEBI:17393
relationship: is_enantiomer_of CHEBI:37746
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" EXACT [JCBN:]
synonym: "D-altro-Hexose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-ARQDHWQXBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1990-29-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06464 "KEGG COMPOUND"
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" EXACT [JCBN:]
synonym: "D-gulo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:4205-23-6 "CAS Registry Number"
xref: ChemIDplus:4205-23-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-FSIIMWSLBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724627 "Beilstein Registry Number"
is_a: CHEBI:27611
relationship: is_enantiomer_of CHEBI:37701
is_a: CHEBI:37703

[Term]
id: CHEBI:4191
name: D-gulopyranose
def: "A D-gulose that has formula C6H12O6." []
synonym: "D-gulo-Hexose" EXACT [KEGG COMPOUND:]
synonym: "D-gulopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Gulose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-CBPJZXOFBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:4205-23-6 "CAS Registry Number"
xref: Beilstein:1907365 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06465 "KEGG COMPOUND"
xref: Gmelin:1043099 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-RXRWUWDJBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1281612 "Beilstein Registry Number"
is_a: CHEBI:4191
relationship: is_enantiomer_of CHEBI:43104

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-AIECOIEWBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723636 "Beilstein Registry Number"
is_a: CHEBI:4191
relationship: is_enantiomer_of CHEBI:37706

[Term]
id: CHEBI:28014
name: D-idose
alt_id: CHEBI:4199
alt_id: CHEBI:21043
def: "An idose that has formula C6H12O6." []
synonym: "D-ido-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Ido" EXACT [JCBN:]
synonym: "D-idose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ido-Hexose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-ZXXMMSQZBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06466 "KEGG COMPOUND"
xref: KEGG COMPOUND:5978-95-0 "CAS Registry Number"
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: "D-mannose" EXACT [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37684
is_a: CHEBI:17608

[Term]
id: CHEBI:4208
name: D-mannopyranose
alt_id: CHEBI:546805
def: "A D-mannose that has formula C6H12O6." []
synonym: "D-Mannose" EXACT [KEGG COMPOUND:]
synonym: "Seminose" EXACT [KEGG COMPOUND:]
synonym: "D-mannose" RELATED [UniProt:]
synonym: "D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carubinose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QTVWNMPRBS" EXACT InChIKey [ChEBI:]
xref: Gmelin:83255 "Gmelin Registry Number"
xref: ChemIDplus:530-26-7 "CAS Registry Number"
xref: KEGG COMPOUND:3458-28-4 "CAS Registry Number"
xref: KEGG COMPOUND:31103-86-3 "CAS Registry Number"
xref: Beilstein:1423215 "Beilstein Registry Number"
xref: CiteXplore:7540499 "PubMed citation"
xref: CiteXplore:17336832 "PubMed citation"
xref: KEGG COMPOUND:C00159 "KEGG COMPOUND"
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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-RWOPYEJCBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680742 "Beilstein Registry Number"
xref: ChemIDplus:7322-31-8 "CAS Registry Number"
xref: Gmelin:648640 "Gmelin Registry Number"
xref: MSDchem:BMA "MSDchem"
xref: KEGG COMPOUND:C02209 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:37679
is_a: CHEBI:4208

[Term]
id: CHEBI:28729
name: alpha-D-mannose
alt_id: CHEBI:426541
alt_id: CHEBI:43805
alt_id: CHEBI:10260
alt_id: CHEBI:22403
def: "A D-mannopyranose that has formula C6H12O6." []
synonym: "alpha-D-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-D-Man" EXACT [JCBN:]
synonym: "ALPHA-D-MANNOSE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-PQMKYFCFBC" EXACT InChIKey [ChEBI:]
xref: Gmelin:185283 "Gmelin Registry Number"
xref: Beilstein:1281606 "Beilstein Registry Number"
xref: MSDchem:MAN "MSDchem"
xref: KEGG COMPOUND:C00936 "KEGG COMPOUND"
xref: KEGG COMPOUND:3458-28-4 "CAS Registry Number"
xref: ChemIDplus:7296-15-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:37680
is_a: CHEBI:4208

[Term]
id: CHEBI:15847
name: 2-(alpha-D-mannosyl)-D-glyceric acid
alt_id: CHEBI:11403
alt_id: CHEBI:851
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" EXACT [KEGG COMPOUND:]
synonym: "alpha-Mannosylglycerate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDXCFDOPXBPUJC-RGHVRIAUDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11544 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28729


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYURRTCQJAPYFR-PRTLVBMRDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7517842 "Beilstein Registry Number"
xref: CiteXplore:10880560 "PubMed citation"
xref: CiteXplore:7585718 "PubMed citation"
is_a: CHEBI:28963
relationship: has_functional_parent CHEBI:28729

[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" EXACT [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-KVTDHHQDBB" EXACT InChIKey [ChEBI:]
xref: Gmelin:328813 "Gmelin Registry Number"
xref: Beilstein:1564373 "Beilstein Registry Number"
is_a: CHEBI:16024
relationship: is_enantiomer_of CHEBI:37681
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-KAZBKCHUBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2595-98-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06467 "KEGG COMPOUND"
is_a: CHEBI:37710
is_a: CHEBI:17608

[Term]
id: CHEBI:37684
name: mannose
alt_id: CHEBI:14575
alt_id: CHEBI:33930
synonym: "mannose" EXACT [UniProt:]
synonym: "Man" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-JFNONXLTBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3081603 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-YJRYQGEOBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723635 "Beilstein Registry Number"
is_a: CHEBI:37677
relationship: is_enantiomer_of CHEBI:28563

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-HGVZOGFYBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042284 "Beilstein Registry Number"
is_a: CHEBI:37677
relationship: is_enantiomer_of CHEBI:28729

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-BXKVDMCEBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10030-80-5 "CAS Registry Number"
xref: Beilstein:1724628 "Beilstein Registry Number"
is_a: CHEBI:37676
relationship: is_enantiomer_of CHEBI:37675
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-HOWGCPQDBG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-RUTHBDMABK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723628 "Beilstein Registry Number"
is_a: CHEBI:37741
relationship: is_enantiomer_of CHEBI:40656

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-GKFJPSPNBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907369 "Beilstein Registry Number"
is_a: CHEBI:37741
relationship: is_enantiomer_of CHEBI:37686

[Term]
id: CHEBI:37747
name: L-allose
synonym: "L-allo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-All" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-MOJAZDJTBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724618 "Beilstein Registry Number"
is_a: CHEBI:37747
relationship: is_enantiomer_of CHEBI:40822
is_a: CHEBI:37748

[Term]
id: CHEBI:37748
name: aldehydo-allose
synonym: "rel-(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-CBPJZXOFBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6053438 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-RXRWUWDJBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723607 "Beilstein Registry Number"
is_a: CHEBI:50254
relationship: is_enantiomer_of CHEBI:50258

[Term]
id: CHEBI:50256
name: beta-D-allofuranose
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-AIECOIEWBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723608 "Beilstein Registry Number"
is_a: CHEBI:50254
relationship: is_enantiomer_of CHEBI:50259

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-QRXFDPRIBN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-BYIBVSMXBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4291663 "Beilstein Registry Number"
is_a: CHEBI:50257
relationship: is_enantiomer_of CHEBI:50255

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVVWPBAENSWJCB-GNFDWLABBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4291662 "Beilstein Registry Number"
is_a: CHEBI:50257
relationship: is_enantiomer_of CHEBI:50256

[Term]
id: CHEBI:37691
name: gulose
alt_id: CHEBI:33931
alt_id: CHEBI:33938
synonym: "Gul" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCGUPFRVQAUEE-JGWLITMVBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6027-89-0 "CAS Registry Number"
xref: Beilstein:1724614 "Beilstein Registry Number"
is_a: CHEBI:37698
relationship: is_enantiomer_of CHEBI:37695
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-QRXFDPRIBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907359 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-BYIBVSMXBZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:GUP "MSDchem"
xref: Beilstein:1723627 "Beilstein Registry Number"
is_a: CHEBI:37704
relationship: is_enantiomer_of CHEBI:37692

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQZGKKKJIJFFOK-GNFDWLABBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907366 "Beilstein Registry Number"
is_a: CHEBI:37704
relationship: is_enantiomer_of CHEBI:37693

[Term]
id: CHEBI:37703
name: aldehydo-gulose
synonym: "rel-(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanal" EXACT [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" EXACT [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" EXACT [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:37710
name: talose
alt_id: CHEBI:33941
alt_id: CHEBI:33934
synonym: "Tal" EXACT [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:33918
name: aldoheptose
synonym: "aldoheptose" EXACT [ChEBI:]
synonym: "aldoheptoses" EXACT [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" EXACT [MSDchem:]
synonym: "Glc-man-hepp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGWQRWREUZVRGI-QQABCQGCBP" EXACT InChIKey [ChEBI:]
xref: MSDchem:GMH "MSDchem"
xref: ChemIDplus:130272-67-2 "CAS Registry Number"
xref: Beilstein:4245601 "Beilstein Registry Number"
is_a: CHEBI:33918

[Term]
id: CHEBI:33919
name: aldooctose
synonym: "aldooctose" EXACT [ChEBI:]
synonym: "aldooctoses" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEPAXLPHESYSJU-LVTNRUAJBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1727766 "Beilstein Registry Number"
is_a: CHEBI:33919

[Term]
id: CHEBI:23639
name: deoxy sugar
synonym: "deoxy sugar" EXACT [ChEBI:]
synonym: "deoxysugars" EXACT [ChEBI:]
synonym: "deoxy sugars" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:23628
name: deoxyhexose
synonym: "deoxyhexose" EXACT [ChEBI:]
synonym: "deoxyhexoses" EXACT [ChEBI:]
is_a: CHEBI:23639

[Term]
id: CHEBI:23622
name: deoxygalactose
synonym: "deoxygalactose" EXACT [ChEBI:]
synonym: "deoxygalactoses" EXACT [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:33984
name: fucose
alt_id: CHEBI:24118
alt_id: CHEBI:5182
def: "A hexose deoxy sugar found on N-linked glycans on the mammalian, insect and plant cell surface; and the fundamental sub-unit of the fucoidan polysaccharide. It differs from other mammalian hexoses by its L-configuration and by the lack of a hydroxyl group on C-6. alpha1->3 linked core fucose is a suspected carbohydrate antigen for IgE-mediated allergy." []
synonym: "Fucose" EXACT [KEGG COMPOUND:]
synonym: "Fuc" EXACT [JCBN:]
synonym: "fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxygalactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxygalactose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C00382 "KEGG COMPOUND"
xref: ChemIDplus:7724-73-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
xref: Beilstein:9918030 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-DPYQTVNSBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723320 "Beilstein Registry Number"
xref: ChemIDplus:3615-37-0 "CAS Registry Number"
is_a: CHEBI:28847
relationship: is_enantiomer_of CHEBI:48204
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" EXACT [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-KCDKBNATBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723321 "Beilstein Registry Number"
is_a: CHEBI:18287
relationship: is_enantiomer_of CHEBI:48203
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
alt_id: CHEBI:546806
def: "A L-fucose that has formula C6H12O5." []
synonym: "L-Fucose" EXACT [KEGG COMPOUND:]
synonym: "L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-L-galactose" EXACT [KEGG COMPOUND:]
synonym: "L-fucose" RELATED [UniProt:]
synonym: "6-deoxy-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-DHVFOXMCBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1905878 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01019 "KEGG COMPOUND"
xref: Gmelin:863814 "Gmelin Registry Number"
xref: KEGG COMPOUND:2438-80-4 "CAS Registry Number"
is_a: CHEBI:18287
is_a: CHEBI:48206

[Term]
id: CHEBI:42589
name: beta-L-fucose
alt_id: CHEBI:42585
alt_id: CHEBI:40605
def: "A L-fucopyranose that has formula C6H12O5." []
synonym: "beta-L-Fuc" EXACT [JCBN:]
synonym: "beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-L-FUCOSE" EXACT [MSDchem:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-KGJVWPDLBV" EXACT InChIKey [ChEBI:]
xref: Gmelin:1998815 "Gmelin Registry Number"
xref: Beilstein:1422662 "Beilstein Registry Number"
xref: MSDchem:FUL "MSDchem"
xref: MSDchem:AFL "MSDchem"
is_a: CHEBI:2181
relationship: is_enantiomer_of CHEBI:27442

[Term]
id: CHEBI:42700
name: 2-deoxy-2-fluoro-beta-L-fucose
synonym: "2,6-dideoxy-2-fluoro-beta-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-deoxy-2-fluoro-beta-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-DEOXY-2-FLUORO-BETA-L-FUCOPYRANOSE" EXACT [MSDchem:]
synonym: "C6H11FO4" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@H](O)[C@@H](F)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRKXGKIPOMIQOD-QYESYBIKBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:5243689 "Beilstein Registry Number"
xref: MSDchem:FUF "MSDchem"
relationship: has_functional_parent CHEBI:42589

[Term]
id: CHEBI:42548
name: alpha-L-fucose
def: "A L-fucopyranose that has formula C6H12O5." []
synonym: "6-deoxy-alpha-L-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-L-FUCOSE" EXACT [MSDchem:]
synonym: "alpha-L-Fuc" EXACT [JCBN:]
synonym: "alpha-L-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-SXUWKVJYBB" EXACT InChIKey [ChEBI:]
xref: MSDchem:FUC "MSDchem"
xref: ChemIDplus:6696-41-9 "CAS Registry Number"
xref: Gmelin:1998814 "Gmelin Registry Number"
xref: Beilstein:1422661 "Beilstein Registry Number"
is_a: CHEBI:2181
relationship: is_enantiomer_of CHEBI:42564

[Term]
id: CHEBI:2179
name: D-fucopyranose
def: "A D-fucose that has formula C6H12O5." []
synonym: "D-Fucose" EXACT [KEGG COMPOUND:]
synonym: "D-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Deoxy-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-SVZMEOIVBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3615-37-0 "CAS Registry Number"
xref: Beilstein:1905881 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01018 "KEGG COMPOUND"
xref: ChemIDplus:3615-37-0 "CAS Registry Number"
xref: Gmelin:1972483 "Gmelin Registry Number"
is_a: CHEBI:28847
is_a: CHEBI:48206

[Term]
id: CHEBI:27442
name: beta-D-fucose
alt_id: CHEBI:42380
alt_id: CHEBI:10376
alt_id: CHEBI:22769
def: "A D-fucopyranose that has formula C6H12O5." []
synonym: "beta-D-Fuc" EXACT [JCBN:]
synonym: "beta-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-D-FUCOSE" EXACT [MSDchem:]
synonym: "beta-D-Fucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-FPRJBGLDBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1617037 "Beilstein Registry Number"
xref: MSDchem:FCB "MSDchem"
xref: KEGG COMPOUND:C02095 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:42589
is_a: CHEBI:2179

[Term]
id: CHEBI:42564
name: alpha-D-fucose
def: "A D-fucopyranose that has formula C6H12O5." []
synonym: "6-deoxy-alpha-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "ALPHA-D-FUCOSE" EXACT [MSDchem:]
synonym: "alpha-D-Fuc" EXACT [JCBN:]
synonym: "alpha-D-fucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-PHYPRBDBBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1237252 "Beilstein Registry Number"
xref: MSDchem:FCA "MSDchem"
is_a: CHEBI:2179
relationship: is_enantiomer_of CHEBI:42548

[Term]
id: CHEBI:28847
name: D-fucose
alt_id: CHEBI:20941
synonym: "D-fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Fuc" EXACT [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
synonym: "(-)-L-fucose" EXACT [ChemIDplus:]
synonym: "L-galactomethylose" EXACT [ChemIDplus:]
synonym: "6-deoxy-L-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Fuc" EXACT [JCBN:]
synonym: "L-(-)-fucose" EXACT [ChemIDplus:]
synonym: "L-fucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-fucose" EXACT [ChemIDplus:]
synonym: "L-fucose" EXACT [UniProt:]
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:2438-80-4 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPQBLCRFUYGBHE-JRTVQGFMBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08235 "KEGG COMPOUND"
xref: ChemIDplus:4481-08-7 "CAS Registry Number"
xref: KEGG COMPOUND:4481-08-7 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-QYNIQEEDBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1722803 "Beilstein Registry Number"
is_a: CHEBI:23622

[Term]
id: CHEBI:23623
name: deoxyglucose
synonym: "deoxyglucose" EXACT [ChEBI:]
synonym: "deoxyglucoses" EXACT [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" EXACT [JCBN:]
synonym: "6-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Glucomethylose" EXACT [KEGG COMPOUND:]
synonym: "D-Chinovose" EXACT [KEGG COMPOUND:]
synonym: "Isorhamnose" EXACT [KEGG COMPOUND:]
synonym: "Isorhodeose" EXACT [KEGG COMPOUND:]
synonym: "D-Quinovose" EXACT [KEGG COMPOUND:]
synonym: "D-Epifucose" EXACT [KEGG COMPOUND:]
synonym: "6-Deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-JGWLITMVBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02522 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-DVKNGEFBBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7658-08-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08352 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJUPCLYLISRDRA-ULAWRXDQBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:519-21-1 "CAS Registry Number"
xref: Beilstein:1707593 "Beilstein Registry Number"
is_a: CHEBI:24271
is_a: CHEBI:23623

[Term]
id: CHEBI:23703
name: dideoxyhexose
synonym: "dideoxyhexose" EXACT [ChEBI:]
synonym: "dideoxyhexoses" EXACT [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" EXACT [JCBN:]
synonym: "3,6-deoxy-D-xylo-hexose" EXACT [ChEBI:]
synonym: "3-deoxy-D-fucose" EXACT [ChEBI:]
synonym: "3,6-dideoxy-D-xylo-hexose" RELATED [ChEBI:]
synonym: "3,6-deoxy-D-galactose" EXACT [ChEBI:]
synonym: "3,6-Deoxy-D-xylo-hexose" EXACT [KEGG COMPOUND:]
synonym: "3-Deoxy-D-fucose" EXACT [KEGG COMPOUND:]
synonym: "3,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Deoxy-D-galactose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-HSUXUTPPBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:56816-60-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06471 "KEGG COMPOUND"
is_a: CHEBI:23703

[Term]
id: CHEBI:23360
name: colitose
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "3,6-deoxy-L-galactose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-ZLUOBGJFBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4221-05-0 "CAS Registry Number"
is_a: CHEBI:23703

[Term]
id: CHEBI:33982
name: sarmentose
alt_id: CHEBI:21089
alt_id: CHEBI:33981
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" EXACT [ChEBI:]
synonym: "C7H14O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@@]([H])(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-VQVTYTSYBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722807 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O4/c1-5(9)3-7(11-2)6(10)4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFQHDCDVJNGLLP-VQVTYTSYBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1859061 "Beilstein Registry Number"
is_a: CHEBI:23703

[Term]
id: CHEBI:32576
name: boivinose
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "D-boivinose" EXACT [ChEBI:]
synonym: "2,6-dideoxy-D-xylo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Boivinose" EXACT [JCBN:]
synonym: "2,6-dideoxy-D-gulose" EXACT [JCBN:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@]([H])(O)[C@@]([H])(O)CC=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWFRNGYBHLBCMB-SRQIZXRXBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721557 "Beilstein Registry Number"
is_a: CHEBI:23703

[Term]
id: CHEBI:30981
name: digitoxose
def: "A dideoxyhexose that has formula C6H12O4." []
synonym: "2,6-Dideoxy-D-altrose" EXACT [ChemIDplus:]
synonym: "2,6-dideoxy-D-ribo-hexose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Digitoxose" EXACT [ChemIDplus:]
synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])(C=O)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWFRNGYBHLBCMB-NGJCXOISBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:527-52-6 "CAS Registry Number"
is_a: CHEBI:23703

[Term]
id: CHEBI:31010
name: mycarose
def: "A dideoxyhexose that has formula C7H14O4." []
synonym: "3-Epi-axenose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O4/c1-5(9)6(10)7(2,11)3-4-8/h4-6,9-11H,3H2,1-2H3/t5-,6-,7+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYAQWANEOPJVEY-LYFYHCNIBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6032-92-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C7H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(C=O)[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-ACZMJKKPBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6786-76-1 "CAS Registry Number"
xref: ChemIDplus:6786-76-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08237 "KEGG COMPOUND"
is_a: CHEBI:23703

[Term]
id: CHEBI:10366
name: D-cymarose
def: "A dideoxyhexose that has formula C7H14O4." []
synonym: "Cymarose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6+,7-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOYBREOSJSERKM-DSYKOEDSBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08234 "KEGG COMPOUND"
xref: KEGG COMPOUND:579-04-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C6H12O4" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([C@@]([H])(O)C=O)[C@@]([H])(O)[C@]([H])(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-KVQBGUIXBF" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJSDVNKVGFVAQU-BIIVOSGPBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11917 "KEGG COMPOUND"
xref: ChemIDplus:470-12-2 "CAS Registry Number"
is_a: CHEBI:23703

[Term]
id: CHEBI:32572
name: pneumosamine
def: "A dideoxyhexose 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5+,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTBYIQWZAVDRHA-ARQDHWQXBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2935423 "Beilstein Registry Number"
is_a: CHEBI:28963
is_a: CHEBI:23703

[Term]
id: CHEBI:59276
name: D-quinovosamine
synonym: "C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVTGZVYLUHVBAJ-IVMDWMLBBG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23703
relationship: has_functional_parent CHEBI:17315

[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" EXACT [KEGG COMPOUND:]
synonym: "D-QuiNAc" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOCCAGJZGBCJME-MOPAXOOZDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15481 "KEGG COMPOUND"
is_a: CHEBI:7140
relationship: has_functional_parent CHEBI:59276

[Term]
id: CHEBI:33983
name: deoxymannose
synonym: "deoxymannoses" EXACT [ChEBI:]
is_a: CHEBI:23628

[Term]
id: CHEBI:26546
name: rhamnose
synonym: "C6H12O5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33983

[Term]
id: CHEBI:28029
name: D-rhamnose
alt_id: CHEBI:21073
alt_id: CHEBI:4229
def: "A rhamnose that has formula C6H12O5." []
synonym: "6-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-rhamnose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Rha" EXACT [JCBN:]
synonym: "D-Rhamnose" EXACT [KEGG COMPOUND:]
synonym: "D-Mannomethylose" EXACT [KEGG COMPOUND:]
synonym: "6-Deoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-KVTDHHQDBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:634-74-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01684 "KEGG COMPOUND"
is_a: CHEBI:26546

[Term]
id: CHEBI:16055
name: L-rhamnose
alt_id: CHEBI:6292
alt_id: CHEBI:13160
alt_id: CHEBI:21378
alt_id: CHEBI:45427
def: "A rhamnose that has formula C6H12O5." []
synonym: "L-Rha" EXACT [JCBN:]
synonym: "L-rhamnose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-L-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Mannomethylose" EXACT [KEGG COMPOUND:]
synonym: "6-Deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "L-Rhamnose" EXACT [KEGG COMPOUND:]
synonym: "L-rhamnose" EXACT [UniProt:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(O)[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNNNRSAQSRJVSB-BXKVDMCEBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00507 "KEGG COMPOUND"
xref: KEGG COMPOUND:3615-41-6 "CAS Registry Number"
is_a: CHEBI:26546

[Term]
id: CHEBI:27586
name: beta-L-rhamnose
alt_id: CHEBI:10424
alt_id: CHEBI:22819
def: "A L-rhamnose that has formula C6H12O5." []
synonym: "beta-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-beta-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-L-Mannomethylose" EXACT [KEGG COMPOUND:]
synonym: "beta-6-Deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "beta-L-Rhamnose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-YJRYQGEOBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02338 "KEGG COMPOUND"
is_a: CHEBI:16055

[Term]
id: CHEBI:27907
name: alpha-L-rhamnose
alt_id: CHEBI:45460
alt_id: CHEBI:45196
alt_id: CHEBI:10293
alt_id: CHEBI:22425
def: "A L-rhamnose that has formula C6H12O5." []
synonym: "6-deoxy-alpha-L-mannopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-rhamnopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-L-Rha" EXACT [JCBN:]
synonym: "alpha-6-Deoxy-L-mannose" EXACT [KEGG COMPOUND:]
synonym: "alpha-L-Mannomethylose" EXACT [KEGG COMPOUND:]
synonym: "alpha-L-Rhamnose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHZGCJCMOBCMKK-HGVZOGFYBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02476 "KEGG COMPOUND"
is_a: CHEBI:16055

[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" EXACT [ChEBI:]
synonym: "L-rhamnofuranose" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFNUZVCFKQUDBJ-MDMQIMBFBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02431 "KEGG COMPOUND"
is_a: CHEBI:26546

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWWDAEYRNORHRF-DBRKOABJBM" EXACT 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" EXACT [JCBN:]
synonym: "3,6-dideoxy-D-mannose" EXACT [ChEBI:]
synonym: "C6H12O4" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])([C@]([H])(O)C=O)[C@]([H])(O)[C@@]([H])(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNTQICZXQYZQNE-SRQIZXRXBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5658-12-8 "CAS Registry Number"
is_a: CHEBI:33983

[Term]
id: CHEBI:32571
name: perosamine
def: "A mannosamine that has formula C6H13NO4." []
synonym: "4-Amino-4,6-dideoxy-D-mannose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEHGPSGGFKLPTD-KVTDHHQDBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:31348-80-8 "CAS Registry Number"
xref: Beilstein:5729806 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3-amino-3,6-dideoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mycosamin" EXACT [ChemIDplus:]
synonym: "C6H13NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@](C)(O)[C@@]([H])(O)[C@]([H])(N)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4/c1-3(9)6(11)5(7)4(10)2-8/h2-6,9-11H,7H2,1H3/t3-,4-,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTSSDPFTHGBSDX-KVTDHHQDBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:527-38-8 "CAS Registry Number"
is_a: CHEBI:25166
is_a: CHEBI:33983

[Term]
id: CHEBI:50143
name: deoxyallose
synonym: "deoxyallose" EXACT [ChEBI:]
synonym: "deoxyalloses" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "D-Mycinose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGQQTJFIYNGSEU-CWKFCGSDBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11913 "KEGG COMPOUND"
is_a: CHEBI:50143

[Term]
id: CHEBI:50191
name: trideoxyhexose
synonym: "trideoxyhexose" EXACT [ChEBI:]
synonym: "trideoxyhexoses" EXACT [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: "rhodinose" EXACT [JCBN:]
synonym: "C6H12O3" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(C=O)C([H])([H])[C@]([H])(O)[C@]([H])(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXIHHRIZGBRENI-WDSKDSINBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5726765 "Beilstein Registry Number"
is_a: CHEBI:50191

[Term]
id: CHEBI:32574
name: D-rhodosamine
def: "A trideoxyhexose that has formula C8H17NO3." []
synonym: "D-Rhodosamine" EXACT [ChemIDplus:]
synonym: "2,3,6-Trideoxy-3-dimethylamino-D-lyxo-hexopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMUYJHSRMOORHK-PRJMDXOYBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30636-50-1 "CAS Registry Number"
xref: Beilstein:2433032 "Beilstein Registry Number"
is_a: CHEBI:28963
is_a: CHEBI:50191

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-5(8)6(9)3-2-4-7/h4-6,8-9H,2-3H2,1H3/t5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXIHHRIZGBRENI-RITPCOANBP" EXACT InChIKey [ChEBI:]
xref: ChEBI:27518-97-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOKKJQVOZSYEJM-JGWLITMVBO" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPJRFCZKZXBUNI-HCWXCVPCBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26548-47-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHIGNXGXYIRVBL-FXQIFTODBH" EXACT 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" EXACT [JCBN:]
synonym: "C8H17NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@](C)(O)[C@]([H])(N)[C@@](C)(O)[C@@]([H])(OC)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYVWNADPXPVZPS-XAMCCFCMBE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50191
is_a: CHEBI:28963

[Term]
id: CHEBI:50463
name: deoxygulose
synonym: "deoxygulose" EXACT [ChEBI:]
synonym: "deoxyguloses" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJSDVNKVGFVAQU-XLPZGREQBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1905374 "Beilstein Registry Number"
is_a: CHEBI:50463

[Term]
id: CHEBI:50530
name: tetradeoxyhexose
synonym: "tetradeoxyhexose" EXACT [ChEBI:]
synonym: "tetradeoxyhexoses" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/t7-,8+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZGAAHDUAFVZSS-SFYZADRCBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1702699 "Beilstein Registry Number"
xref: ChemIDplus:18423-27-3 "CAS Registry Number"
is_a: CHEBI:50530
is_a: CHEBI:24586

[Term]
id: CHEBI:32573
name: purpurosamine C
def: "A tetradeoxyhexose that has formula C6H14N2O2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKZCTFCTOCLUJR-RITPCOANBI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50530
is_a: CHEBI:28963

[Term]
id: CHEBI:23635
name: deoxypentose
synonym: "deoxypentose" EXACT [ChEBI:]
synonym: "deoxypentoses" EXACT [ChEBI:]
is_a: CHEBI:23639

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4/c1-3(7)5(9)4(8)2-6/h4-6,8-9H,2H2,1H3/t4-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGUZJYCAXLYZEE-RFZPGFLSBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06257 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17140
is_a: CHEBI:23635

[Term]
id: CHEBI:24965
name: deoxyketohexose
synonym: "ketodeoxyhexose" EXACT [ChEBI:]
synonym: "deoxyketohexose" EXACT [ChEBI:]
synonym: "deoxyketohexoses" EXACT [ChEBI:]
synonym: "ketodeoxyhexoses" EXACT [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
def: "A deoxyketohexose that has formula C6H12O5." []
synonym: "6-deoxy-L-lyxo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-L-tagatose" EXACT [ChEBI:]
synonym: "L-Fuculose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(O)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZNPNKJXABGCRC-LFRDXLMFBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01721 "KEGG COMPOUND"
is_a: CHEBI:24965

[Term]
id: CHEBI:17897
name: L-rhamnulose
alt_id: CHEBI:13161
alt_id: CHEBI:21380
alt_id: CHEBI:6293
def: "A deoxyketohexose that has formula C6H12O5." []
synonym: "6-deoxy-L-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-deoxy-L-xylo-hex-2-ulose" EXACT [IUPAC:]
synonym: "L-rhamnulose" EXACT [ChEBI:]
synonym: "L-Rhamnulose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](C)(O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZNPNKJXABGCRC-OTWZMJIIBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00861 "KEGG COMPOUND"
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:50070
name: ascopyrone M
def: "A deoxyketohexose that has formula C6H8O4." []
synonym: "(6S)-4-hydroxy-6-(hydroxymethyl)-2H-pyran-3(6H)-one" EXACT [IUPAC:]
synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-3-en-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CO)OCC(=O)C(O)=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUKJGZOHRVCEJL-BYPYZUCNBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:9322153 "Beilstein Registry Number"
is_a: CHEBI:24965
is_a: CHEBI:22557


[Term]
id: CHEBI:50071
name: ascopyrone P
def: "A deoxyketohexose that has formula C6H8O4." []
synonym: "1,5-anhydro-4-deoxy-D-glycero-hex-1-en-3-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-5-hydroxy-2-(hydroxymethyl)-2,3-dihydro-4H-pyran-4-one" EXACT [IUPAC:]
synonym: "C6H8O4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CO)CC(=O)C(O)=CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXCYXCIWKAILMP-BYPYZUCNBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1681204 "Beilstein Registry Number"
is_a: CHEBI:24965
is_a: CHEBI:22557


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HITOXZPZGPXYHY-UJURSFKZBB" EXACT InChIKey [ChEBI:]
xref: Patent:US5041566 "Patent"
xref: ChemIDplus:37112-31-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCOGJKFAVXDKBI-PHDIDXHHBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:5329737 "Beilstein Registry Number"
is_a: CHEBI:22557
is_a: CHEBI:24965

[Term]
id: CHEBI:35161
name: deoxyketopentose phosphate
synonym: "deoxyketopentose phosphates" EXACT [ChEBI:]
synonym: "deoxyketopentose phosphate" EXACT [ChEBI:]
is_a: CHEBI:23639

[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" EXACT [ChEBI:]
synonym: "ketose" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:33949
name: ketoheptose
alt_id: CHEBI:24525
alt_id: CHEBI:24969
synonym: "ketoheptoses" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAIWUXASLYEWLM-VEIUFWFVBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1943488 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08236 "KEGG COMPOUND"
is_a: CHEBI:33949

[Term]
id: CHEBI:16802
name: sedoheptulose
alt_id: CHEBI:15071
alt_id: CHEBI:9080
alt_id: CHEBI:26622
alt_id: CHEBI:20903
def: "A ketoheptose that has formula C7H14O7." []
synonym: "D-altro-hept-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Altro-2-heptulose" EXACT [ChemIDplus:]
synonym: "D-sedoheptulose" EXACT [IUBMB:]
synonym: "Volemulose" EXACT [KEGG COMPOUND:]
synonym: "Sedoheptulose" EXACT [KEGG COMPOUND:]
synonym: "altro-Heptulose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSNZZMHEPUFJNZ-SHUUEZRQBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02076 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAIWUXASLYEWLM-BNWJMWRWBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3019-74-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08355 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKUQBELMWYQKKJ-BNWJMWRWBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:82003 "Beilstein Registry Number"
is_a: CHEBI:22558
relationship: has_functional_parent CHEBI:27520

[Term]
id: CHEBI:24973
name: ketohexose
def: "A ketohexose is a ketone-containing hexose." []
synonym: "ketohexose" EXACT [ChEBI:]
synonym: "ketohexoses" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APIQNBNBIICCON-FKMSRSAHBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05394 "KEGG COMPOUND"
is_a: CHEBI:24973

[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" EXACT [JCBN:]
synonym: "D-psicose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-erythro-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "D-ribo-2-Ketohexulose" EXACT [KEGG COMPOUND:]
synonym: "D-ribo-2-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "D-Psicose" EXACT [KEGG COMPOUND:]
synonym: "D-Altrulose" EXACT [KEGG COMPOUND:]
synonym: "D-Pseudofructose" EXACT [KEGG COMPOUND:]
synonym: "D-Allulose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-PUFIMZNGBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:551-68-8 "CAS Registry Number"
xref: KEGG COMPOUND:551-68-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06468 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "Sorbose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01452 "KEGG COMPOUND"
xref: ChEBI:C08356 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-IANNHFEVBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5730128 "Beilstein Registry Number"
xref: Gmelin:603861 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-MOJAZDJTBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907320 "Beilstein Registry Number"
is_a: CHEBI:48674
relationship: is_enantiomer_of CHEBI:10295

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-JGWLITMVBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1423188 "Beilstein Registry Number"
is_a: CHEBI:48674
relationship: is_enantiomer_of CHEBI:48645

[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 [UniProt:]
synonym: "L-Sorbose" EXACT [KEGG COMPOUND:]
synonym: "L-xylo-Hexulose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-AMVSKUEXBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00247 "KEGG COMPOUND"
xref: Beilstein:2689728 "Beilstein Registry Number"
xref: Gmelin:218565 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-BGPJRJDNBN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1007083 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08356 "KEGG COMPOUND"
xref: Beilstein:1423190 "Beilstein Registry Number"
is_a: CHEBI:48649
relationship: is_enantiomer_of CHEBI:48677

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-FSIIMWSLBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1423187 "Beilstein Registry Number"
xref: Gmelin:747259 "Gmelin Registry Number"
is_a: CHEBI:48649
relationship: is_enantiomer_of CHEBI:48678

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-AMVSKUEXBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206306 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-BGPJRJDNBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680733 "Beilstein Registry Number"
is_a: CHEBI:48646
relationship: is_enantiomer_of CHEBI:48672

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-FSIIMWSLBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680730 "Beilstein Registry Number"
is_a: CHEBI:48646
relationship: is_enantiomer_of CHEBI:48673

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-IANNHFEVBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8484532 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-MOJAZDJTBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5246276 "Beilstein Registry Number"
is_a: CHEBI:48670
relationship: is_enantiomer_of CHEBI:48647

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-JGWLITMVBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3588375 "Beilstein Registry Number"
is_a: CHEBI:48670
relationship: is_enantiomer_of CHEBI:48648

[Term]
id: CHEBI:17317
name: D-sorbose
alt_id: CHEBI:4248
alt_id: CHEBI:21094
synonym: "D-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Sor" EXACT [JCBN:]
synonym: "D-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-xylo-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "D-Sorbose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00764 "KEGG COMPOUND"
xref: KEGG COMPOUND:3615-56-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17266
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-PYWDMBMJBD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3615-56-3 "CAS Registry Number"
xref: ChemIDplus:3615-56-3 "CAS Registry Number"
xref: Beilstein:1724559 "Beilstein Registry Number"
is_a: CHEBI:17317
relationship: is_enantiomer_of CHEBI:13172

[Term]
id: CHEBI:17266
name: L-sorbose
alt_id: CHEBI:21395
synonym: "L-xylo-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Sor" EXACT [JCBN:]
synonym: "L-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
relationship: is_enantiomer_of CHEBI:17317
is_a: CHEBI:27922

[Term]
id: CHEBI:13172
name: keto-L-sorbose
def: "A L-sorbose that has formula C6H12O6." []
synonym: "L-sorbose" RELATED [UniProt:]
synonym: "keto-L-sorbose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one" EXACT [IUPAC:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-OTWZMJIIBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3588863 "Beilstein Registry Number"
xref: Beilstein:1724554 "Beilstein Registry Number"
is_a: CHEBI:17266
relationship: is_enantiomer_of CHEBI:13022

[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" EXACT [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: "D-tagatose" RELATED [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-OEXCPVAWBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206307 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-DPYQTVNSBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042252 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-VANKVMQKBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206309 "Beilstein Registry Number"
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 [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-PQLUHFTBBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-81-0 "CAS Registry Number"
xref: Beilstein:1724555 "Beilstein Registry Number"
xref: MSDchem:TAG "MSDchem"
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" EXACT [KEGG COMPOUND:]
synonym: "lyxo-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-OEXCPVAWBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5730129 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00795 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-81-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-VANKVMQKBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1617527 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-DPYQTVNSBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1617528 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fruchtzucker" EXACT [ChEBI:]
synonym: "Fru" EXACT [JCBN:]
synonym: "arabino-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "Fructose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C01496 "KEGG COMPOUND"
xref: ChemIDplus:30237-26-4 "CAS Registry Number"
is_a: CHEBI:24973

[Term]
id: CHEBI:15824
name: D-fructose
alt_id: CHEBI:4118
alt_id: CHEBI:12923
alt_id: CHEBI:20929
synonym: "Laevulose" EXACT [ChEBI:]
synonym: "D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-arabino-hex-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Fru" EXACT [JCBN:]
synonym: "Levulose" EXACT [KEGG COMPOUND:]
synonym: "Fruit sugar" EXACT [KEGG COMPOUND:]
synonym: "D-arabino-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "D-fructose" EXACT [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00095 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-48-7 "CAS Registry Number"
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
synonym: "D-threo-hexo-2,5-diulose" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWQIYVPBMVSGCL-PHDIDXHHBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00273 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15824

[Term]
id: CHEBI:37721
name: D-fructofuranose
def: "A fructofuranose that has formula C6H12O6." []
synonym: "D-fructofuranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-fructose" RELATED [UniProt:]
synonym: "C6H12O6" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-VRPWFDPXBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680728 "Beilstein Registry Number"
xref: Gmelin:1867103 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-ZXXMMSQZBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680729 "Beilstein Registry Number"
is_a: CHEBI:37721
relationship: is_enantiomer_of CHEBI:37727

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O12P2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-JKRCOROVDF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:37720
relationship: is_conjugate_base_of CHEBI:40595
is_a: CHEBI:49299

[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" EXACT [KEGG COMPOUND:]
synonym: "beta-Fruit sugar" EXACT [KEGG COMPOUND:]
synonym: "beta-D-arabino-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Fructose" EXACT [KEGG COMPOUND:]
synonym: "FRUCTOSE" EXACT [MSDchem:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-ARQDHWQXBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1680732 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02336 "KEGG COMPOUND"
xref: MSDchem:FRU "MSDchem"
is_a: CHEBI:37721
relationship: is_enantiomer_of CHEBI:43703

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O12P2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-CVPZFULODU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7104287 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28645
relationship: is_conjugate_base_of CHEBI:28013
is_a: CHEBI:49299

[Term]
id: CHEBI:49299
name: D-fructofuranose 1,6-bisphosphate(4-)
synonym: "1,6-di-O-phosphonato-D-fructofuranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H10O12P2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNBGYGVWRKECFJ-OYWNIKRLDK" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:37721
relationship: is_conjugate_base_of CHEBI:37736

[Term]
id: CHEBI:37714
name: D-fructopyranose
def: "A fructopyranose that has formula C6H12O6." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-VRPWFDPXBV" EXACT InChIKey [ChEBI:]
xref: Gmelin:102547 "Gmelin Registry Number"
xref: Beilstein:1907319 "Beilstein Registry Number"
is_a: CHEBI:28614
is_a: CHEBI:15824

[Term]
id: CHEBI:41005
name: beta-D-fructopyranose
alt_id: CHEBI:37717
alt_id: CHEBI:41000
def: "A D-fructopyranose that has formula C6H12O6." []
synonym: "beta-D-fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "BETA-D-FRUCTOPYRANOSE" EXACT [MSDchem:]
synonym: "C6H12O6" RELATED FORMULA [ChemIDplus:]
synonym: "OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-ARQDHWQXBK" EXACT InChIKey [ChEBI:]
xref: Gmelin:1007082 "Gmelin Registry Number"
xref: ChemIDplus:7660-25-5 "CAS Registry Number"
xref: ChemIDplus:1423189 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7660-25-5 "CAS Registry Number"
xref: MSDchem:BDF "MSDchem"
is_a: CHEBI:37714
relationship: is_enantiomer_of CHEBI:37729

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-ZXXMMSQZBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1423186 "Beilstein Registry Number"
xref: Beilstein:5730130 "Beilstein Registry Number"
is_a: CHEBI:37714
relationship: is_enantiomer_of CHEBI:37728

[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" EXACT [KEGG COMPOUND:]
synonym: "keto-D-fructose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(-)-fructose" EXACT [ChemIDplus:]
synonym: "D-(-)-levulose" EXACT [ChemIDplus:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-UYFOZJQFBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:57-48-7 "CAS Registry Number"
xref: Beilstein:1239004 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10906 "KEGG COMPOUND"
xref: Gmelin:185251 "Gmelin Registry Number"
xref: Beilstein:5732297 "Beilstein Registry Number"
xref: MSDchem:FUD "MSDchem"
is_a: CHEBI:37723
is_a: CHEBI:15824
relationship: is_enantiomer_of CHEBI:37724

[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" EXACT [JCBN:]
synonym: "L-Fructose" EXACT [KEGG COMPOUND:]
synonym: "L-arabino-Hexulose" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01719 "KEGG COMPOUND"
xref: KEGG COMPOUND:7776-48-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJHIKXHVCXFQLS-FUTKDDECBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1724560 "Beilstein Registry Number"
is_a: CHEBI:28120
relationship: is_enantiomer_of CHEBI:48095
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-NSHGFSBMBL" EXACT 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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-AZGQCCRYBX" EXACT InChIKey [ChEBI:]
xref: MSDchem:LFR "MSDchem"
xref: Beilstein:1907321 "Beilstein Registry Number"
is_a: CHEBI:37725
relationship: is_enantiomer_of CHEBI:28645

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFSUNEUAIZKAJO-UNTFVMJOBY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37725
relationship: is_enantiomer_of CHEBI:37720

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-NSHGFSBMBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6053432 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-UNTFVMJOBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206305 "Beilstein Registry Number"
is_a: CHEBI:37715
relationship: is_enantiomer_of CHEBI:37719

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKDRXBCSQODPBY-AZGQCCRYBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206303 "Beilstein Registry Number"
is_a: CHEBI:37715
relationship: is_enantiomer_of CHEBI:41005

[Term]
id: CHEBI:28614
name: fructopyranose
alt_id: CHEBI:24107
alt_id: CHEBI:5176
synonym: "fructopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fructose(pyranose)" EXACT [KEGG COMPOUND:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05003 "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" EXACT [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:25656

[Term]
id: CHEBI:24977
name: ketopentose
synonym: "ketopentose" EXACT [ChEBI:]
synonym: "ketopentoses" EXACT [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:8850
alt_id: CHEBI:26570
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:]
xref: ChemIDplus:5556-48-9 "CAS Registry Number"
xref: KEGG COMPOUND:488-84-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05052 "KEGG COMPOUND"
is_a: CHEBI:33956

[Term]
id: CHEBI:17173
name: D-ribulose
alt_id: CHEBI:425264
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" EXACT [ChemIDplus:]
synonym: "D-Rul" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "D-Arabinoketose" EXACT [KEGG COMPOUND:]
synonym: "D-erythro-2-Pentulose" EXACT [KEGG COMPOUND:]
synonym: "D-Riboketose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-NQXXGFSBBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:488-84-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00309 "KEGG COMPOUND"
xref: KEGG COMPOUND:488-84-6 "CAS Registry Number"
is_a: CHEBI:28721

[Term]
id: CHEBI:28552
name: alpha-D-ribulose
alt_id: CHEBI:22414
alt_id: CHEBI:10271
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQXVFWRQNMEDEE-WDCZJNDABM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08354 "KEGG COMPOUND"
xref: KEGG COMPOUND:131064-69-2 "CAS Registry Number"
is_a: CHEBI:17173

[Term]
id: CHEBI:16880
name: L-ribulose
alt_id: CHEBI:21382
alt_id: CHEBI:13163
alt_id: CHEBI:6295
def: "A ribulose that has formula C5H10O5." []
synonym: "L-erythro-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Rul" EXACT [JCBN:]
synonym: "L-ribulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Arabinulose" EXACT [KEGG COMPOUND:]
synonym: "L-erythro-Pentulose" EXACT [KEGG COMPOUND:]
synonym: "L-Arabinoketose" EXACT [KEGG COMPOUND:]
synonym: "L-Riboketose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-UCORVYFPBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2042-27-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00508 "KEGG COMPOUND"
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:21120
alt_id: CHEBI:425057
alt_id: CHEBI:4268
alt_id: CHEBI:13035
alt_id: CHEBI:46514
def: "A xylulose that has formula C5H10O5." []
synonym: "D-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Xul" EXACT [JCBN:]
synonym: "D-xylulose" EXACT [IUPAC:]
synonym: "D-threo-Pentulose" EXACT [KEGG COMPOUND:]
synonym: "D-Lyxulose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-WUJLRWPWBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00310 "KEGG COMPOUND"
xref: KEGG COMPOUND:551-84-8 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:17399
is_a: CHEBI:27353

[Term]
id: CHEBI:17399
name: L-xylulose
alt_id: CHEBI:13190
alt_id: CHEBI:21425
alt_id: CHEBI:6326
def: "A xylulose that has formula C5H10O5." []
synonym: "L-xylulose" EXACT [IUPAC:]
synonym: "L-threo-pent-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-Xul" EXACT [JCBN:]
synonym: "L-Xylulose" EXACT [KEGG COMPOUND:]
synonym: "L-Lyxulose" EXACT [KEGG COMPOUND:]
synonym: "L-threo-Pentulose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(CO)[C@@]([H])(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAQJHHRNXZUBTE-WVZVXSGGBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:527-50-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00312 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17140
is_a: CHEBI:27353

[Term]
id: CHEBI:24981
name: ketotetrose
synonym: "ketotetrose" EXACT [ChEBI:]
synonym: "ketotetroses" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQPHVQVXLPRNCX-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721315 "Beilstein Registry Number"
xref: Beilstein:1749221 "Beilstein Registry Number"
is_a: CHEBI:24981

[Term]
id: CHEBI:16023
name: D-erythrulose
alt_id: CHEBI:20928
alt_id: CHEBI:4115
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" EXACT [KEGG COMPOUND:]
synonym: "D-erythrulose" EXACT [UniProt:]
synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@@H](O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQPHVQVXLPRNCX-GSVOUGTGBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721313 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02022 "KEGG COMPOUND"
xref: KEGG COMPOUND:496-55-9 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:27913
is_a: CHEBI:23958

[Term]
id: CHEBI:27913
name: L-erythrulose
alt_id: CHEBI:21289
alt_id: CHEBI:6214
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" EXACT [KEGG COMPOUND:]
synonym: "L-Erythrulose" EXACT [KEGG COMPOUND:]
synonym: "C4H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQPHVQVXLPRNCX-VKHMYHEABZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721314 "Beilstein Registry Number"
xref: Gmelin:278483 "Gmelin Registry Number"
xref: KEGG COMPOUND:533-50-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02045 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16023
is_a: CHEBI:23958

[Term]
id: CHEBI:24982
name: ketotriose
synonym: "ketotriose" EXACT [ChEBI:]
synonym: "ketotrioses" EXACT [ChEBI:]
is_a: CHEBI:24978
is_a: CHEBI:27137

[Term]
id: CHEBI:25656
name: octose
synonym: "octose" EXACT [ChEBI:]
synonym: "octoses" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:25901
name: pentose
synonym: "pentoses" EXACT [ChEBI:]
synonym: "pentose" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:33925
name: ketoaldopentose
synonym: "ketoaldopentoses" EXACT [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" EXACT [ChemIDplus:]
synonym: "d-Arabinosone" EXACT [ChemIDplus:]
synonym: "D-erythro-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ribosone" EXACT [ChEBI:]
synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)C(=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDSAQEDKJUSZPS-UHNVWZDZBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723810 "Beilstein Registry Number"
xref: ChemIDplus:3445-24-7 "CAS Registry Number"
is_a: CHEBI:33925

[Term]
id: CHEBI:46675
name: D-xylosone
def: "A ketoaldopentose that has formula C5H8O5." []
synonym: "Threo-pentos-2-ulose" EXACT [ChemIDplus:]
synonym: "D-threo-pentos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-lyxosone" EXACT [ChEBI:]
synonym: "C5H8O5" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@](O)(CO)[C@]([H])(O)C(=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2/t4-,5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDSAQEDKJUSZPS-RFZPGFLSBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26188-06-7 "CAS Registry Number"
xref: Beilstein:1723812 "Beilstein Registry Number"
is_a: CHEBI:33925

[Term]
id: CHEBI:26938
name: tetrose
synonym: "tetroses" EXACT [ChEBI:]
synonym: "tetrose" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:16689
name: D-apiose
alt_id: CHEBI:20908
alt_id: CHEBI:12911
alt_id: CHEBI:4099
def: "A tetrose that has formula C5H10O5." []
synonym: "D-Api" EXACT [JCBN:]
synonym: "Apiose" EXACT [ChemIDplus:]
synonym: "3-C-Hydroxymethyltetrose" EXACT [ChemIDplus:]
synonym: "3-C-(hydroxymethyl)-D-glycero-tetrose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-apiose" EXACT [UniProt:]
synonym: "D-Apiose" EXACT [KEGG COMPOUND:]
synonym: "C5H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(C=O)C(O)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVGPOAXYRRIZMM-BYPYZUCNBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:639-97-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01488 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASNHGEVAWNWCRQ-VPENINKCBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08346 "KEGG COMPOUND"
xref: KEGG COMPOUND:639-97-4 "CAS Registry Number"
is_a: CHEBI:16689

[Term]
id: CHEBI:33924
name: ketoaldotetrose
synonym: "ketoaldotetrose" EXACT [ChEBI:]
synonym: "ketoaldotetroses" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O4/c5-1-3(7)4(8)2-6/h1,4,6,8H,2H2/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIWGRQHMGMSMQJ-BYPYZUCNBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6711649 "Beilstein Registry Number"
is_a: CHEBI:33924

[Term]
id: CHEBI:27137
name: triose
synonym: "triose" EXACT [ChEBI:]
synonym: "trioses" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:33923
name: ketoaldotriose
synonym: "ketoaldotrioses" EXACT [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
synonym: "hexoses" EXACT [ChEBI:]
synonym: "hexose" EXACT [UniProt:]
synonym: "Hexose" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01381 "KEGG COMPOUND"
is_a: CHEBI:35381

[Term]
id: CHEBI:4194
name: D-hexose
synonym: "D-Hexose" EXACT [KEGG COMPOUND:]
synonym: "D-hexose" EXACT [UniProt:]
synonym: "D-hexoses" EXACT [ChEBI:]
synonym: "C6H12O6" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00738 "KEGG COMPOUND"
is_a: CHEBI:18133

[Term]
id: CHEBI:33921
name: ketoaldohexose
synonym: "ketoaldohexoses" EXACT [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" EXACT [IUPAC:]
synonym: "sorbosone" EXACT [ChemIDplus:]
synonym: "xylo-hexosulose" EXACT [ChemIDplus:]
synonym: "xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25990-59-4 "CAS Registry Number"
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: "1-dehydro-L-sorbose" EXACT [UniProt:]
synonym: "2-dehydro-L-gulose" EXACT [IUBMB:]
synonym: "L-xylo-hexos-2-ulose" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal" EXACT [IUPAC:]
synonym: "L-sorbosone" EXACT [IUBMB:]
synonym: "C6H10O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCNMIDLYWOTSGK-KVQBGUIXBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1725426 "Beilstein Registry Number"
is_a: CHEBI:48664
relationship: is_enantiomer_of CHEBI:48666

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCNMIDLYWOTSGK-SRQIZXRXBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:9048545 "Beilstein Registry Number"
is_a: CHEBI:48664
relationship: is_enantiomer_of CHEBI:48657

[Term]
id: CHEBI:52417
name: D-glucosone
def: "A ketoaldohexose that has formula C6H10O6." []
synonym: "2-Ketoglucose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCNMIDLYWOTSGK-HSUXUTPPBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1854-25-7 "CAS Registry Number"
xref: ChemIDplus:26345-59-5 "CAS Registry Number"
xref: Beilstein:1725425 "Beilstein Registry Number"
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" EXACT [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" EXACT [UniProt:]
synonym: "2-Dehydro-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "2-dehydro-D-glucose" EXACT [ChEBI:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)C(=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYWIDDXZIOQEQU-SVXWRWBYBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02779 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYWIDDXZIOQEQU-XDJBDKDSBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:8111751 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APIQNBNBIICCON-KCLVSGOIBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6697013 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWTWYYQIKNSYOA-BBUMDICEBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8053948 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGABAAMYLIYGDU-OBHZEMDXBL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:55462

[Term]
id: CHEBI:33905
name: heptose
synonym: "heptose" EXACT [ChEBI:]
synonym: "heptoses" EXACT [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" EXACT [ChEBI:]
synonym: "aldosulose" EXACT [ChEBI:]
synonym: "aldosuloses" EXACT [ChEBI:]
synonym: "ketoaldoses" EXACT [ChEBI:]
synonym: "aldoketose" EXACT [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" EXACT [ChEBI:]
synonym: "anhydro sugar" EXACT [ChEBI:]
synonym: "anhydrosugars" EXACT [ChEBI:]
is_a: CHEBI:35381

[Term]
id: CHEBI:22557
name: anhydrohexose
synonym: "anhydrohexoses" EXACT [ChEBI:]
synonym: "anhydrohexose" EXACT [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 [UniProt:]
synonym: "1,5-Anhydro-D-fructose" EXACT [KEGG COMPOUND:]
synonym: "C6H10O5" RELATED FORMULA [ChEBI:]
synonym: "OCC1OCC(=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4?,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCLOLUFOLJIQDC-YSLANXFLBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06485 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "1,6-Anhydro-beta-D-glucose" EXACT [ChemIDplus:]
synonym: "1,6-Anhydro-beta-glucopyranose" EXACT [ChemIDplus:]
synonym: "C6H10O5" RELATED FORMULA [ChemIDplus:]
synonym: "O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWNIBLMWSKIRAT-VFUOTHLCBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:498-07-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:498-07-7 "CAS Registry Number"
xref: Beilstein:80998 "Beilstein Registry Number"
is_a: CHEBI:22557

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Difructose anhydride I" EXACT [KEGG COMPOUND:]
synonym: "Bis-D-fructose 2',1:2,1'-dianhydride" EXACT [KEGG COMPOUND:]
synonym: "bis-D-fructose 2',1:2,1'-dianhydride" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKOQIDXJOZQKIG-IYDDCBTQBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3568-49-8 "CAS Registry Number"
xref: Beilstein:29826 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04333 "KEGG COMPOUND"
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" EXACT [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
def: "A dialdose that has formula C6H10O6." []
synonym: "D-galacto-hexodialdose" EXACT [UniProt:]
synonym: "D-galacto-Hexodialdose" EXACT [KEGG COMPOUND:]
synonym: "C6H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](O)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYPPEYAOCURAAE-GUCUJZIJBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2440950 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03269 "KEGG COMPOUND"
is_a: CHEBI:33926

[Term]
id: CHEBI:28963
name: amino sugar
alt_id: CHEBI:2662
alt_id: CHEBI:22530
alt_id: CHEBI:22481
def: "Monosaccharides having one alcoholic hydroxy group (commonly but not necessarily in position 2) replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. (Glycosylamines are excluded.)" []
synonym: "amino sugars" EXACT [ChEBI:]
synonym: "Aminosugars" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C05383 "KEGG COMPOUND"
is_a: CHEBI:35381

[Term]
id: CHEBI:31747
name: kanosamine
def: "An amino sugar that has formula C6H13NO5." []
synonym: "3-Amino-3-deoxyglucose" EXACT [ChemIDplus:]
synonym: "3-amino-3-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-Kanosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOEXHEVNPRRHDY-SLPGGIOYBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:576-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:C12212 "KEGG COMPOUND"
is_a: CHEBI:28963

[Term]
id: CHEBI:28945
name: nojirimycin
alt_id: CHEBI:7608
alt_id: CHEBI:25574
def: "An amino sugar that has formula C6H13NO5." []
synonym: "(3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol" EXACT [IUPAC:]
synonym: "Nojirimycin" EXACT [KEGG COMPOUND:]
synonym: "5-Amino-5-deoxy-D-glucopyranose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6u/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGMYHTUCJVZIRP-SEZHTIIRBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06763 "KEGG COMPOUND"
xref: KEGG COMPOUND:15218-38-9 "CAS Registry Number"
is_a: CHEBI:28963
is_a: CHEBI:48590
relationship: has_role CHEBI:26815

[Term]
id: CHEBI:32542
name: garosamine
def: "An amino sugar that has formula C7H15NO4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXWORWYFOFDZLY-FYBJJZIIBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2411714 "Beilstein Registry Number"
is_a: CHEBI:28963

[Term]
id: CHEBI:42754
name: beta-garosamine
def: "A garosamine that has formula C7H15NO4." []
synonym: "5-METHYL-4-METHYLAMINO-TETRAHYDRO-PYRAN-2,3,5-TRIOL" EXACT [MSDchem:]
synonym: "3-deoxy-4-C-methyl-3-methylamino-beta-L-arabinopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15NO4" RELATED FORMULA [ChEBI:]
synonym: "CN[C@@H]1[C@@H](O)[C@@H](O)OC[C@]1(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXWORWYFOFDZLY-JWXFUTCRBF" EXACT InChIKey [ChEBI:]
xref: MSDchem:GE3 "MSDchem"
is_a: CHEBI:32542

[Term]
id: CHEBI:46989
name: pentosamine
is_a: CHEBI:28963

[Term]
id: CHEBI:32540
name: desosamine
def: "An amino sugar that has formula C6H13NO3." []
synonym: "D-xylo-Hexose, 3,4,6-trideoxy-3-(dimethylamino)-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTJCSBJRQLZNHE-CSMHCCOUBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5779-39-5 "CAS Registry Number"
xref: Beilstein:2412240 "Beilstein Registry Number"
is_a: CHEBI:28963

[Term]
id: CHEBI:32537
name: acosamine
def: "An amino sugar that has formula C6H13NO3." []
synonym: "3-Amino-2,3,6-trideoxy-L-arabino-hexose" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO3/c1-4(9)6(10)5(7)2-3-8/h3-6,9-10H,2,7H2,1H3/t4-,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPJRFCZKZXBUNI-KVQBGUIXBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41094-24-0 "CAS Registry Number"
is_a: CHEBI:28963

[Term]
id: CHEBI:24586
name: hexosamine
synonym: "hexosamine" EXACT [ChEBI:]
synonym: "hexosamines" EXACT [ChEBI:]
is_a: CHEBI:28963

[Term]
id: CHEBI:24103
name: fructosamine
synonym: "fructosamine" EXACT [ChEBI:]
synonym: "fructosamines" EXACT [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:24156
name: galactosamine
synonym: "galactosamines" EXACT [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:28328
name: D-galactosamine
alt_id: CHEBI:4135
alt_id: CHEBI:447526
alt_id: CHEBI:20951
def: "The D-stereoisomer of galactosamine." []
synonym: "D-GalN" EXACT [JCBN:]
synonym: "2-amino-2-deoxy-D-galactose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-2-Amino-2-deoxygalactose" EXACT [ChemIDplus:]
synonym: "Galactosamine" EXACT [ChemIDplus:]
synonym: "D-Chondrosamine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "D-Galactosamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@](N)(C=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZHXIRIBWMQPQF-KCDKBNATBY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6196640 "PubMed citation"
xref: KEGG COMPOUND:7535-00-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02262 "KEGG COMPOUND"
xref: ChEMBL:16530410 "PubMed citation"
is_a: CHEBI:24156

[Term]
id: CHEBI:21655
name: N-acylgalactosamine
synonym: "N-acylgalactosamine" EXACT [ChEBI:]
synonym: "N-acylgalactosamines" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "GalNAc" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylgalactosamine" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylchondrosamine" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C01074 "KEGG COMPOUND"
xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number"
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: "2-Acetamido-2-deoxy-D-galactose" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-D-galactosamine" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-D-chondrosamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-OMPASYQADP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15267227 "PubMed citation"
xref: Beilstein:1429037 "Beilstein Registry Number"
xref: ChemIDplus:1811-31-0 "CAS Registry Number"
xref: ChemIDplus:14215-68-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01132 "KEGG COMPOUND"
xref: KEGG COMPOUND:14215-68-0 "CAS Registry Number"
xref: KEGG COMPOUND:1811-31-0 "CAS Registry Number"
is_a: CHEBI:28800

[Term]
id: CHEBI:28497
name: N-acetyl-beta-D-galactosamine
alt_id: CHEBI:7166
alt_id: CHEBI:44496
alt_id: CHEBI:156835
alt_id: CHEBI:21576
def: "A N-acetyl-D-galactosamine that has formula C8H15NO6." []
synonym: "2-acetamido-2-deoxy-beta-D-galactopyranose" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-MTVNJSMADQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1811-31-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05021 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "Glukosamin" EXACT [ChEBI:]
synonym: "Glucosamine" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-2-deoxy-glucose" EXACT [KEGG COMPOUND:]
synonym: "GlcN" EXACT [JCBN:]
synonym: "2-amino-2-deoxyglucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C01811 "KEGG COMPOUND"
is_a: CHEBI:24271

[Term]
id: CHEBI:17315
name: D-glucosamine
alt_id: CHEBI:12961
synonym: "D-GlcN" EXACT [JCBN:]
synonym: "2-amino-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-glucosamine" EXACT [UniProt:]
synonym: "C6H13NO5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:5417

[Term]
id: CHEBI:21638
name: N-acylglucosamine
synonym: "N-acylglucosamine" EXACT [ChEBI:]
synonym: "N-acylglucosamines" EXACT [ChEBI:]
is_a: CHEBI:21656
is_a: CHEBI:24271

[Term]
id: CHEBI:17411
name: N-acetyl-D-glucosamine
alt_id: CHEBI:12563
alt_id: CHEBI:21517
alt_id: CHEBI:12455
alt_id: CHEBI:7123
def: "A N-acetyl-hexosamine that has formula C8H15NO6." []
synonym: "D-GlcNAc" EXACT [JCBN:]
synonym: "2-acetamido-2-deoxy-D-glucose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylchitosamine" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "2-Acetamido-2-deoxy-D-glucose" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC(C)=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBLBDJOUHNCFQT-VYYODBMUDE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00140 "KEGG COMPOUND"
xref: KEGG COMPOUND:7512-17-6 "CAS Registry Number"
is_a: CHEBI:21638
is_a: CHEBI:21601

[Term]
id: CHEBI:28009
name: N-acetyl-beta-D-glucosamine
alt_id: CHEBI:21579
alt_id: CHEBI:7169
alt_id: CHEBI:546813
def: "A N-acetyl-D-glucosamine that has formula C8H15NO6." []
synonym: "2-acetamido-2-deoxy-beta-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-HEEJIFACDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1247660 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03878 "KEGG COMPOUND"
is_a: CHEBI:17411

[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:7287
alt_id: CHEBI:21721
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSWRTSFNOKOHBE-MOPAXOOZDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03146 "KEGG COMPOUND"
is_a: CHEBI:21725

[Term]
id: CHEBI:9288
name: streptozocin
alt_id: CHEBI:554518
def: "A N-acylglucosamine that has formula C8H15N3O7." []
synonym: "Zanosar" EXACT [ChemIDplus:]
synonym: "2-deoxy-2-{[methyl(nitroso)carbamoyl]amino}-alpha-D-glucopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-D-Glucosyl-(2)-N'-nitrosomethylurea" EXACT [ChemIDplus:]
synonym: "Streptozocin (TN ZANOSAR)" EXACT [KEGG COMPOUND:]
synonym: "2-Deoxy-2-(((methylnitrosoamino)carbonyl)amino)-D-glucopyranose" EXACT [ChemIDplus:]
synonym: "2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose" EXACT [ChEBI:]
synonym: "Streptozotocin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSJLQEPLLKMAKR-CQRXUCDYDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18883-66-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07313 "KEGG COMPOUND"
xref: KEGG COMPOUND:18883-66-4 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:21638

[Term]
id: CHEBI:21794
name: N-sulfoglucosamine
synonym: "N-sulfoglucosamine" EXACT [ChEBI:]
synonym: "N-sulfo-glucosamines" EXACT [ChEBI:]
synonym: "N-sulfoglucosamines" EXACT [ChEBI:]
is_a: CHEBI:21638
relationship: has_functional_parent CHEBI:9330

[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: "N-sulfo-D-glucosamine" EXACT [UniProt:]
synonym: "C6H13NO8S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H]1OC(O)[C@H](NS(O)(=O)=O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRDZVHCOEWJPOB-NJZQUYSEDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01075 "KEGG COMPOUND"
is_a: CHEBI:21794


[Term]
id: CHEBI:17274
name: N-acyl-D-glucosamine
alt_id: CHEBI:7226
alt_id: CHEBI:12476
synonym: "N-Acyl-D-glucosamine" EXACT [KEGG COMPOUND:]
synonym: "N-acyl-D-glucosamine" EXACT [UniProt:]
synonym: "C7H12NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(NC([*])=O)C=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C03000 "KEGG COMPOUND"
is_a: CHEBI:21638

[Term]
id: CHEBI:37876
name: O-acylglucosamine
synonym: "O-acylglucosamines" EXACT [ChEBI:]
is_a: CHEBI:24271

[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:25166
name: mannosamine
synonym: "mannosamines" EXACT [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:27503
name: D-mannosamine
alt_id: CHEBI:21055
alt_id: CHEBI:4207
def: "A mannosamine that has formula C6H13NO5." []
synonym: "D-ManN" EXACT [JCBN:]
synonym: "2-amino-2-deoxy-D-mannose" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-2-deoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "D-Mannosamine" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](N)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZHXIRIBWMQPQF-KVTDHHQDBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:14307-02-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03570 "KEGG COMPOUND"
is_a: CHEBI:25166

[Term]
id: CHEBI:16062
name: N-acyl-D-mannosamine
alt_id: CHEBI:12479
alt_id: CHEBI:12583
alt_id: CHEBI:7229
alt_id: CHEBI:21641
synonym: "N-acyl-D-mannosamine" EXACT [UniProt:]
synonym: "N-Acyl-D-mannosamine" EXACT [KEGG COMPOUND:]
synonym: "C7H12NO6R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC([*])=O)C=O" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00625 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISMNOIMBJZMCCK-BITMZWNEDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03521 "KEGG COMPOUND"
is_a: CHEBI:21727

[Term]
id: CHEBI:17122
name: N-acetyl-D-mannosamine
alt_id: CHEBI:12573
alt_id: CHEBI:21538
alt_id: CHEBI:7141
alt_id: CHEBI:12459
def: "A N-acyl-D-mannosamine that has formula C8H15NO6." []
synonym: "N-acetyl-D-mannosamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-ManNAc" EXACT [ChEBI:]
synonym: "N-Acetyl-D-mannosamine" EXACT [KEGG COMPOUND:]
synonym: "2-Acetamido-2-deoxy-D-mannose" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(NC(C)=O)C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBLBDJOUHNCFQT-YVENRNPFDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00645 "KEGG COMPOUND"
xref: KEGG COMPOUND:3615-17-6 "CAS Registry Number"
is_a: CHEBI:16062
is_a: CHEBI:21601

[Term]
id: CHEBI:21656
name: N-acyl-hexosamine
synonym: "N-acyl-hexosamine" EXACT [ChEBI:]
synonym: "N-acyl-hexosamines" EXACT [ChEBI:]
is_a: CHEBI:24586

[Term]
id: CHEBI:21601
name: N-acetyl-hexosamine
synonym: "N-acetyl-hexosamine" EXACT [ChEBI:]
synonym: "N-acetyl-hexosamines" EXACT [ChEBI:]
is_a: CHEBI:21656

[Term]
id: CHEBI:7140
name: N-acetyl-D-hexosamine
alt_id: CHEBI:233643
def: "A N-acetyl-hexosamine that has formula C8H15NO6." []
synonym: "2-acetamido-2-deoxyhexopyranose" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetyl-D-hexosamine" EXACT [UniProt:]
synonym: "C8H15NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NC1C(O)OC(CO)C(O)C1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVRNDRQMDRJTHS-BGGKNDAXCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03136 "KEGG COMPOUND"
is_a: CHEBI:21601

[Term]
id: CHEBI:21726
name: N-glycoloyl-hexosamine
is_a: CHEBI:21656

[Term]
id: CHEBI:23007
name: carbohydrate-containing antibiotic
relationship: has_role CHEBI:22582
is_a: CHEBI:23008

[Term]
id: CHEBI:24392
name: glycolipid antibiotic
synonym: "glycolipid antibiotics" EXACT [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:52782
name: O-acyl carbohydrate
is_a: CHEBI:23008

[Term]
id: CHEBI:23451
name: cyclitol
def: "A hydroxylated cycloalkane containing at least three hydroxy groups, each attached to a different ring carbon atom." []
synonym: "cyclitols" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33243

[Term]
id: CHEBI:27371
name: (+)-quercitol
alt_id: CHEBI:45
alt_id: CHEBI:18454
def: "A cyclitol that has formula C6H12O5." []
synonym: "Quercitol" EXACT [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" EXACT [CBN:]
synonym: "D-chiro-Inositol, 2-deoxy-" EXACT [ChemIDplus:]
synonym: "d-Quercitol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4+,5+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMPKVMRTXBRHRB-MBMOQRBOBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:488-73-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:488-73-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08258 "KEGG COMPOUND"
xref: KEGG COMPOUND:488-73-3 "CAS Registry Number"
is_a: CHEBI:23451

[Term]
id: CHEBI:37600
name: (-)-viburnitol
alt_id: CHEBI:19205
alt_id: CHEBI:152613
alt_id: CHEBI:124
def: "A cyclitol that has formula C6H12O5." []
synonym: "D-1-deoxy-myo-inositol" EXACT [ChEBI:]
synonym: "1L-1,2,4/3,5-cyclohexanepentol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMPKVMRTXBRHRB-TVIMKVIFBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:488-76-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08259 "KEGG COMPOUND"
is_a: CHEBI:23451

[Term]
id: CHEBI:23450
name: cyclitol phosphate
synonym: "cyclitol phosphates" EXACT [ChEBI:]
is_a: CHEBI:23451
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:24846
name: inositol phosphate
synonym: "inositol phosphates" EXACT [ChEBI:]
is_a: CHEBI:23450

[Term]
id: CHEBI:25448
name: myo-inositol phosphate
synonym: "myo-inositol phosphates" EXACT [ChEBI:]
is_a: CHEBI:24846

[Term]
id: CHEBI:25444
name: myo-inositol cyclic phosphate
synonym: "myo-inositol cyclic phosphates" EXACT [ChEBI:]
is_a: CHEBI:25448

[Term]
id: CHEBI:18426
name: 1D-myo-inositol 1,2-cyclic phosphate
alt_id: CHEBI:12891
alt_id: CHEBI:11358
alt_id: CHEBI:19186
alt_id: CHEBI:4274
alt_id: CHEBI:11221
def: "The 1,2-cyclic phosphate derivative of 1D-myo-inositol." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXHMVNXROAUURW-RKHHVNDSDH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7679286 "PubMed citation"
xref: KEGG COMPOUND:43119-57-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04299 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
relationship: is_conjugate_acid_of CHEBI:58484
relationship: has_role CHEBI:53000
is_a: CHEBI:25444

[Term]
id: CHEBI:25446
name: myo-inositol monophosphate
synonym: "myo-inositol monophosphates" EXACT [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" EXACT [ChemIDplus:]
synonym: "Myoinositol 3-phosphate" EXACT [ChemIDplus:]
synonym: "1L-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1L-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 3-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 3-monophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-PVOJHBSWDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2622083 "Beilstein Registry Number"
xref: ChemIDplus:2831-74-5 "CAS Registry Number"
xref: KEGG COMPOUND:C04006 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
relationship: is_conjugate_acid_of CHEBI:58401
is_a: CHEBI:25446

[Term]
id: CHEBI:18384
name: 1D-myo-inositol 4-phosphate
alt_id: CHEBI:10602
alt_id: CHEBI:11355
alt_id: CHEBI:19198
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" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 4-monophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-RMZUDQLUDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:46495-39-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03546 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
relationship: is_conjugate_acid_of CHEBI:58469
is_a: CHEBI:25446

[Term]
id: CHEBI:37493
name: myo-inositol 5-phosphate
alt_id: CHEBI:28019
alt_id: CHEBI:6333
alt_id: CHEBI:21365
alt_id: CHEBI:4279
alt_id: CHEBI:19199
def: "A myo-inositol monophosphate that has formula C6H13O9P." []
synonym: "L-myo-Inositol 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 5-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-LMKOKOBVDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2622081 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06155 "KEGG COMPOUND"
xref: KEGG COMPOUND:C06154 "KEGG COMPOUND"
is_a: CHEBI:25446
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:18297
name: 1D-myo-inositol 1-phosphate
alt_id: CHEBI:12828
alt_id: CHEBI:19207
alt_id: CHEBI:11354
alt_id: CHEBI:818
alt_id: CHEBI:11220
alt_id: CHEBI:12895
def: "A myo-inositol monophosphate that has formula C6H13O9P." []
synonym: "Myoinositol 1-phosphate" EXACT [ChemIDplus:]
synonym: "1D-myo-inositol 1-(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inositol 1-phosphate" EXACT [ChemIDplus:]
synonym: "1D-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1-monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAPMGSXUVUWAF-PLTONYFJDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2056776 "Beilstein Registry Number"
xref: ChemIDplus:15421-51-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01177 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
relationship: is_conjugate_acid_of CHEBI:58433
is_a: CHEBI:25446

[Term]
id: CHEBI:18087
name: myo-inositol polyphosphate
alt_id: CHEBI:12833
alt_id: CHEBI:10604
synonym: "myo-inositol polyphosphates" EXACT [ChEBI:]
synonym: "myo-inositol polyphosphate" EXACT [UniProt:]
synonym: "myo-Inositol polyphosphate" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C11525 "KEGG COMPOUND"
is_a: CHEBI:25448

[Term]
id: CHEBI:25443
name: myo-inositol bisphosphate
synonym: "myo-inositol bisphosphates" EXACT [ChEBI:]
is_a: CHEBI:18087

[Term]
id: CHEBI:18225
name: myo-inositol 1,3-bisphosphate
alt_id: CHEBI:12893
alt_id: CHEBI:19191
alt_id: CHEBI:43416
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: "D-myo-inositol 1,3-bisphosphate" EXACT [UniProt:]
synonym: "PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER" EXACT [MSDchem:]
synonym: "myo-Inositol 1,3-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,3-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,3-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](OP(O)(O)=O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUVHMWJJTITUGO-VVFPLSBFDK" EXACT InChIKey [ChEBI:]
xref: MSDchem:ITP "MSDchem"
xref: KEGG COMPOUND:C04062 "KEGG COMPOUND"
xref: KEGG COMPOUND:103597-56-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:25443

[Term]
id: CHEBI:17816
name: 1D-myo-inositol 1,4-bisphosphate
alt_id: CHEBI:11353
alt_id: CHEBI:19193
alt_id: CHEBI:812
alt_id: CHEBI:39760
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: "myo-inositol 1,4-bisphosphate" EXACT [ChEBI:]
synonym: "myo-Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,4-bisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-MYO-INOSITOL-1,4-BISPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PELZSPZCXGTUMR-BDOCYKDYDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3628157 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01220 "KEGG COMPOUND"
xref: KEGG COMPOUND:47055-78-7 "CAS Registry Number"
xref: MSDchem:2IP "MSDchem"
relationship: has_functional_parent CHEBI:17268

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" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 3,4-bisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCKAJXMRULSUKI-CMEXMKITDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04063 "KEGG COMPOUND"
is_a: CHEBI:25443

[Term]
id: CHEBI:18156
name: 1D-myo-inositol 4,5-bisphosphate
alt_id: CHEBI:12896
alt_id: CHEBI:125733
alt_id: CHEBI:43579
alt_id: CHEBI:4278
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" EXACT [UniProt:]
synonym: "D-MYO-INOSITOL-4,5-BISPHOSPHATE" EXACT [MSDchem:]
synonym: "D-myo-Inositol 4,5-bisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCKAJXMRULSUKI-NLFVZWHQDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3223160 "Beilstein Registry Number"
xref: MSDchem:IP2 "MSDchem"
xref: KEGG COMPOUND:C04064 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:25443

[Term]
id: CHEBI:25450
name: myo-inositol trisphosphate
synonym: "myo-inositol trisphosphates" EXACT [ChEBI:]
is_a: CHEBI:18087

[Term]
id: CHEBI:18228
name: 1D-myo-inositol 1,3,4-trisphosphate
alt_id: CHEBI:11352
alt_id: CHEBI:19190
alt_id: CHEBI:43378
alt_id: CHEBI:810
alt_id: CHEBI:248297
def: "A myo-inositol trisphosphate that has formula C6H15O15P3." []
synonym: "1D-myo-inositol 1,3,4-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1D-myo-inositol 1,3,4-trisphosphate" EXACT [ChEBI:]
synonym: "(1S,3S,4S)-1,3,4-TRIPHOSPHO-MYO-INOSITOL" EXACT [MSDchem:]
synonym: "1D-myo-Inositol 1,3,4-trisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,3,4-trisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3,4-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-SGSZINLADJ" EXACT InChIKey [ChEBI:]
xref: MSDchem:I3S "MSDchem"
xref: KEGG COMPOUND:C01243 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
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
alt_id: CHEBI:119517
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" EXACT [ChEBI:]
synonym: "IP3" EXACT [ChEBI:]
synonym: "1,4,5-Insp3" EXACT [ChemIDplus:]
synonym: "D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE" EXACT [MSDchem:]
synonym: "Ins(1,4,5)P3" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,4,5-trisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,4,5-trisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10-11,13-14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMWCIQZXVOZEGG-HXFYVAHXDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85166-31-0 "CAS Registry Number"
xref: Beilstein:3658346 "Beilstein Registry Number"
xref: MSDchem:I3P "MSDchem"
xref: KEGG COMPOUND:C01245 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "myo-inositol 1,3,5-tris(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "inositol-(1,3,5)-triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h10-11,13-14,16-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RURWIJNHQMXJDV-LOWLZRRODI" EXACT InChIKey [ChEBI:]
xref: Beilstein:7553509 "Beilstein Registry Number"
is_a: CHEBI:25450

[Term]
id: CHEBI:25449
name: myo-inositol tetrakisphosphate
synonym: "myo-inositol tetrakisphosphates" EXACT [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:808
alt_id: CHEBI:130379
alt_id: CHEBI:19188
alt_id: CHEBI:11350
def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." []
synonym: "1D-myo-inositol 1,3,4,5-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inositol 1,3,4,5-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,3,4,5-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3,4,5-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-inositol 1,3,4,5-tetrakisphosphate" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10,12-13,15-16,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIPFCGZLFXVXBG-TYXIIKRODG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4342568 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01272 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268

is_a: CHEBI:25449

[Term]
id: CHEBI:16155
name: myo-inositol 1,3,4,6-tetrakisphosphate
alt_id: CHEBI:809
alt_id: CHEBI:11351
alt_id: CHEBI:11361
alt_id: CHEBI:19189
def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." []
synonym: "Ins-1,3,4,6-P4" EXACT [ChemIDplus:]
synonym: "myo-inositol 1,3,4,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myo-Inositol-1,3,4,6-tetrakisphosphate" EXACT [ChemIDplus:]
synonym: "Inositol-1,3,4,6-tetrakisphosphate" EXACT [ChemIDplus:]
synonym: "Inositol-1,3,4,6-tetraphosphate" EXACT [ChemIDplus:]
synonym: "1D-myo-Inositol 1,3,4,6-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,3,4,6-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,3,4,6-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-inositol 1,3,4,6-tetrakisphosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h9-10,12-13,15-16,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAWIXNGTTZTBKV-DVVDHTKIDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:110298-84-5 "CAS Registry Number"
xref: KEGG COMPOUND:C04477 "KEGG COMPOUND"
xref: Beilstein:6992533 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17268

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
alt_id: CHEBI:129454
def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." []
synonym: "Inositol-3,4,5,6-tetraphosphate" EXACT [ChemIDplus:]
synonym: "Ins-3,4,5,6-P4" EXACT [ChemIDplus:]
synonym: "1L-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myo-Inositol-3,4,5,6-tetrakisphosphate" EXACT [ChemIDplus:]
synonym: "D-myo-Inositol 3,4,5,6-tetrakisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10,12-13,15-16,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRVYFOANPDTYBY-UODVHYRFDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:5466782 "Beilstein Registry Number"
xref: ChemIDplus:112791-61-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04520 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268

is_a: CHEBI:25449

[Term]
id: CHEBI:16067
name: 1D-myo-inositol 1,4,5,6-tetrakisphosphate
alt_id: CHEBI:129456
alt_id: CHEBI:11362
alt_id: CHEBI:811
def: "A myo-inositol tetrakisphosphate that has formula C6H16O18P4." []
synonym: "1D-myo-inositol 1,4,5,6-tetrakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Inositol 1,4,5,6-tetrakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,4,5,6-tetrakisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9-10,12-13,15-16,18-19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRVYFOANPDTYBY-MOEMUPEFDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3116166 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11555 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:25449


[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" EXACT [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 tetrakisphosphate compound with diphosphate groups attached at the 5- and 6-positions." []
synonym: "1,2,3,4-tetrakis-O-phosphono-1D-myo-inositol 5,6-bis[trihydrogen (diphosphate)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis-diphosphoinositol tetrakisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8,10-11,13-14,16-17,19-20,22-23,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXPFHIDIIMSLOF-AIYUOINDDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:14178

[Term]
id: CHEBI:53066
name: 4,5-bis(diphospho)-1D-myo-inositol tetrakisphosphate
def: "A 1D-myo-inositol tetrakisphosphate compound with diphosphate groups attached at the 4- and 5-positions." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8,10-11,13-14,16-17,19-20,22-23,25,27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXPFHIDIIMSLOF-RIXUBKRWDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:14178

[Term]
id: CHEBI:25445
name: myo-inositol hexakisphosphates
is_a: CHEBI:18087

[Term]
id: CHEBI:17401
name: myo-inositol hexakisphosphate
alt_id: CHEBI:11366
alt_id: CHEBI:12832
alt_id: CHEBI:12829
alt_id: CHEBI:10603
alt_id: CHEBI:19200
def: "A myo-inositol hexakisphosphate that has formula C6H18O24P6." []
synonym: "myo-inositol hexakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "myo-Inositol hexakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Phytate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Phytic acid" EXACT [KEGG COMPOUND:]
synonym: "myo-inositol 1,2,3,4,5,6-hexakisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h7-8,10-11,13-14,16-17,19-20,22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMQLKJBTEOYOSI-FPILLXTLDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01204 "KEGG COMPOUND"

is_a: CHEBI:25445

[Term]
id: CHEBI:623
name: 1-diphospho-myo-inositol pentakisphosphate
is_a: CHEBI:25445

[Term]
id: CHEBI:25447
name: myo-inositol pentakisphosphate
synonym: "myo-inositol pentakisphosphates" EXACT [ChEBI:]
is_a: CHEBI:18087

[Term]
id: CHEBI:18345
name: 1D-myo-inositol 1,2,3,4,5-pentakisphosphate
alt_id: CHEBI:5930
alt_id: CHEBI:11356
alt_id: CHEBI:11368
alt_id: CHEBI:19184
alt_id: CHEBI:47494
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: "1L-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "D-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "L-myo-Inositol 1,2,3,4,5-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S,3R,4S,5S,6R)-6-HYDROXYCYCLOHEXANE-1,2,3,4,5-PENTAYL PENTAKIS[DIHYDROGEN (PHOSPHATE)]" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11-12,14-15,17-18,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-QBJXMUNZDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9534449 "Beilstein Registry Number"
xref: Beilstein:7792696 "Beilstein Registry Number"
xref: Beilstein:10136265 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04579 "KEGG COMPOUND"
xref: MSDchem:IP5 "MSDchem"
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:25447

[Term]
id: CHEBI:16507
name: 1D-myo-inositol 1,2,4,5,6-pentakisphosphate
alt_id: CHEBI:4273
alt_id: CHEBI:19185
alt_id: CHEBI:12890
alt_id: CHEBI:11357
def: "A myo-inositol pentakisphosphate that has formula C6H17O21P5." []
synonym: "1D-myo-inositol 1,2,4,5,6-pentakis(dihydrogen phosphate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-myo-Inositol 1,2,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "myo-Inositol 1,2,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,2,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,2,4,5,6-pentakisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11-12,14-15,17-18,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-VETKOMBRDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:9534448 "Beilstein Registry Number"
xref: Beilstein:10136263 "Beilstein Registry Number"
xref: Beilstein:7792694 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04563 "KEGG COMPOUND"
xref: KEGG COMPOUND:20298-95-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17268

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: "1D-myo-inositol 1,3,4,5,6-pentakisphosphate" EXACT [UniProt:]
synonym: "D-myo-Inositol 1,3,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol 1,3,4,5,6-pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "Inositol 1,3,4,5,6-pentakisphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8-9,11-12,14-15,17-18,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-HJWHZBGMDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2495585 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01284 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h8-9,11-12,14-15,17-18,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-NGZYMBCUDW" EXACT InChIKey [ChEBI:]
xref: Beilstein:9175136 "Beilstein Registry Number"
xref: Beilstein:7742493 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17268
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 with a diphosphate group at the 5-position." []
synonym: "1D-myo-inositol 5-diphosphate pentakisphosphate" EXACT [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" EXACT [ChEBI:]
synonym: "5-PP-InsP5" EXACT [KEGG COMPOUND:]
synonym: "5-Diphosphoinositol pentakisphosphate" EXACT [KEGG COMPOUND:]
synonym: "5-diphospho-1D-myo-inositol 1,2,3,4,6-pentakisphosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h7-8,10-11,13-14,16-17,19-20,22-23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-RIRJFYLUDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:7970481 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11526 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
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)]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8-9,11-12,14-15,17-18,20-21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTPQAXVNYGZUAJ-IEGHEWASDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7742492 "Beilstein Registry Number"
xref: Beilstein:10136262 "Beilstein Registry Number"
xref: MSDchem:5IP "MSDchem"
relationship: is_conjugate_acid_of CHEBI:58747
is_a: CHEBI:25447
relationship: has_functional_parent CHEBI:17268

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8,10-11,13-14,16-17,19-20,22-23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-RYKGGAAFDO" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:25447

[Term]
id: CHEBI:53065
name: 6-diphospho-1D-myo-inositol pentakisphosphate
def: "A 1D-myo-inositol pentakisphosphate compound with a diphosphate groups attached at the 6-position." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8,10-11,13-14,16-17,19-20,22-23,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPHPWXPNZIOZJL-BFDAVZFZDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25447
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:26613
name: scyllo-inositol phosphate
synonym: "scyllo-inositol phosphates" EXACT [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 that has formula C6H14NO8P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYESCHMRXGYEFV-SWNDEVPYDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01283 "KEGG COMPOUND"
is_a: CHEBI:26613

[Term]
id: CHEBI:16143
name: 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate
alt_id: CHEBI:19043
alt_id: CHEBI:11258
alt_id: CHEBI:626
alt_id: CHEBI:11257
def: "A scyllo-inositol phosphate that has formula C7H16N3O8P." []
synonym: "(2R,3S,5R,6S)-4-carbamimidamido-2,3,5,6-tetrahydroxycyclohexyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [ChEBI:]
synonym: "1-Guanidino-1-deoxy-scyllo-inositol 4-phosphate" EXACT [KEGG COMPOUND:]
synonym: "N-Amidino-scyllo-inosamine 4-phosphate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10,15-16H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQSANMIGNWXLNF-CDXWSKBEDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01294 "KEGG COMPOUND"
is_a: CHEBI:26613

[Term]
id: CHEBI:27695
name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 4-phosphate
alt_id: CHEBI:805
alt_id: CHEBI:19181
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11,15-16H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCHWKUFHKPKXKQ-OLMUUZDSDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04812 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11,15-16H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFFQDNQRUIYSNO-IGGGGESHDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04813 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642
is_a: CHEBI:26613

[Term]
id: CHEBI:1088
name: 2-deoxystreptamine 4-phosphate
relationship: has_functional_parent CHEBI:27955
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "O-1,4-alpha-L-Dihydrostreptosyl-streptidine 6-phosphate" EXACT [KEGG COMPOUND:]
synonym: "O-(1->4)-alpha-L-dihydrostreptosyl-streptidine 6-phosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,17,19-20,26-27H,16,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUBKAAVMXLSLAZ-WEUXXUGKDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59719-49-2 "CAS Registry Number"
xref: KEGG COMPOUND:C04767 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27405
is_a: CHEBI:26613

[Term]
id: CHEBI:9278
name: streptamine 4-phosphate
relationship: has_functional_parent CHEBI:27955
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOZGBZPOJJCPEP-DXPLUXGNDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03177 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27955
is_a: CHEBI:26613

[Term]
id: CHEBI:17913
name: streptidine 6-phosphate
alt_id: CHEBI:26782
alt_id: CHEBI:15118
alt_id: CHEBI:9281
alt_id: CHEBI:9282
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11,13-14,18-19H,10,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUUGVWGQJIFFRM-SNPBSUOIDG" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:27405
is_a: CHEBI:26613

[Term]
id: CHEBI:24848
name: inositol
alt_id: CHEBI:130715
def: "Any cyclohexane-1,2,3,4,5,6-hexol." []
synonym: "inositol" EXACT [IUBMB:]
synonym: "1,2,3,4,5,6-cyclohexanehexol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-UHFFFAOYAU" EXACT 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" EXACT [IUPAC:]
synonym: "allo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2R,3S,4R,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-OQYPVSDDBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:643-10-7 "CAS Registry Number"
is_a: CHEBI:24848

[Term]
id: CHEBI:23098
name: chiro-inositol
synonym: "chiro-inositols" EXACT [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:4200
alt_id: CHEBI:19183
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" EXACT [IUPAC:]
synonym: "1D-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "D-Inositol" EXACT [KEGG COMPOUND:]
synonym: "(+)-Inositol" EXACT [KEGG COMPOUND:]
synonym: "DCI" EXACT [SUBMITTER:]
synonym: "cis-1,2,4-trans-3,5,6-Cyclohexanehexol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-LKPKBOIGBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06150 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:27374
is_a: CHEBI:23098

[Term]
id: CHEBI:18173
name: 1D-5-O-methyl-chiro-inositol
alt_id: CHEBI:20634
alt_id: CHEBI:2133
synonym: "1D-(1,2,4/3,5,6)-5-O-methylcyclohexanehexol" EXACT [IUPAC:]
synonym: "1D-2-O-methyl-chiro-inositol" EXACT [ChEBI:]
synonym: "1D-5-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R,3R,4R,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-NYLBLOMBBS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:27372

[Term]
id: CHEBI:28548
name: D-pinitol
alt_id: CHEBI:26135
alt_id: CHEBI:12182
alt_id: CHEBI:8218
alt_id: CHEBI:577648
alt_id: CHEBI:616517
def: "A pinitol that has formula C7H14O6." []
synonym: "1D-3-O-methyl-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-pinitol" EXACT [ChemIDplus:]
synonym: "(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol" EXACT [IUPAC:]
synonym: "(+)-pinitol" EXACT [ChemIDplus:]
synonym: "5D-5-O-Methyl-chiro-inositol" EXACT [KEGG COMPOUND:]
synonym: "1D-3-O-Methyl-chiro-inositol" EXACT [KEGG COMPOUND:]
synonym: "Pinit" EXACT [ChemIDplus:]
synonym: "D-Pinitol" EXACT [KEGG COMPOUND:]
synonym: "5D-5-O-methyl-chiro-inositol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-KLJZZCKABB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03844 "KEGG COMPOUND"
xref: Beilstein:2043789 "Beilstein Registry Number"
xref: Beilstein:4291950 "Beilstein Registry Number"
xref: ChemIDplus:10284-63-6 "CAS Registry Number"
xref: KEGG COMPOUND:10284-63-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27372
is_a: CHEBI:37208
relationship: is_enantiomer_of CHEBI:37209
relationship: has_role CHEBI:23366

[Term]
id: CHEBI:30449
name: validamine
synonym: "(1R,2S,3S,4S)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol" EXACT [IUPAC:]
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" EXACT [ChemIDplus:]
synonym: "C7H15NO4" RELATED FORMULA [ChEBI:]
synonym: "COC[C@H]1C[C@H](N)[C@H](O)[C@@H](O)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NO4/c1-13-3-4-2-5(9)7(11)8(12)6(4)10/h4-8,10-12H,2-3,9H2,1H3/t4-,5+,6-,7+,8+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCWFZBZMZQPEIZ-OMKQZNDVBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2205586 "Beilstein Registry Number"
xref: ChemIDplus:32780-32-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27372

[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" EXACT [IUPAC:]
synonym: "1L-chiro-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4/3,5,6-cyclohexanehexol" RELATED [IUPAC:]
synonym: "L-Inositol" EXACT [KEGG COMPOUND:]
synonym: "(-)-Inositol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-SHFUYGGZBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:551-72-4 "CAS Registry Number"
xref: KEGG COMPOUND:551-72-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06151 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:27372
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" EXACT [IUPAC:]
synonym: "1,2,3,4,5,6/0-cyclohexanetetrol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2+,3-,4+,5-,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-JMVOWJSSBA" EXACT 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" EXACT [IUPAC:]
synonym: "(1r,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-NIPYSYMMBD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:27987
name: muco-inositol
alt_id: CHEBI:25421
alt_id: CHEBI:123691
alt_id: CHEBI:10600
def: "An inositol that has formula C6H12O6." []
synonym: "1,2,4,5/3,6-cyclohexanehexol" EXACT [IUPAC:]
synonym: "(1r,2R,3S,4r,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5+,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-GNIYUCBRBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:488-55-1 "CAS Registry Number"
xref: KEGG COMPOUND:488-55-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06152 "KEGG COMPOUND"
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:43559
alt_id: CHEBI:12826
def: "An inositol that has formula C6H12O6." []
synonym: "cis-1,2,3,5-trans-4,6-cyclohexanehexol" EXACT [ChemIDplus:]
synonym: "myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexol" EXACT [IUPAC:]
synonym: "1,2,3,5/4,6-cyclohexanehexol" EXACT [IUPAC:]
synonym: "D-myo-Inositol" EXACT [KEGG COMPOUND:]
synonym: "Dambose" EXACT [KEGG COMPOUND:]
synonym: "Meat sugar" EXACT [KEGG COMPOUND:]
synonym: "Bios I" EXACT [KEGG COMPOUND:]
synonym: "1L-myo-Inositol" EXACT [KEGG COMPOUND:]
synonym: "meso-Inositol" EXACT [KEGG COMPOUND:]
synonym: "L-myo-Inositol" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexitol" EXACT [KEGG COMPOUND:]
synonym: "Inositol" EXACT [KEGG COMPOUND:]
synonym: "myo-Inositol" EXACT [KEGG COMPOUND:]
synonym: "1D-myo-Inositol" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-GPIVLXJGBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907329 "Beilstein Registry Number"
xref: ChemIDplus:87-89-8 "CAS Registry Number"
xref: Gmelin:82918 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:87-89-8 "CAS Registry Number"
xref: KEGG COMPOUND:87-89-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00137 "KEGG COMPOUND"
xref: MSDchem:INS "MSDchem"
is_a: CHEBI:24848

[Term]
id: CHEBI:15711
name: 1D-1-O-(indol-3-yl)acetyl-myo-inositol
alt_id: CHEBI:19425
alt_id: CHEBI:5908
alt_id: CHEBI:14450
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" EXACT [KEGG COMPOUND:]
synonym: "Indol-3-ylacetyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "Indole-3-acetyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "Indole-3-ylacetyl-myo-inositol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUACNUJFOIKYPQ-BKQXGZDCBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03868 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268
is_a: CHEBI:24828

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUACNUJFOIKYPQ-IATJYDTKBH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24828
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:17505
name: alpha-D-galactosyl-(1->3)-1D-myo-inositol
alt_id: CHEBI:689
alt_id: CHEBI:18983
alt_id: CHEBI:11204
alt_id: CHEBI:11203
alt_id: CHEBI:11212
alt_id: CHEBI:11213
synonym: "alpha-D-galactosyl-(1->3)-1D-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-alpha-D-Galactosyl-D-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "1-alpha-D-Galactosyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "Galactinol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCWMRQDBPZKXKG-DXNLKLAMBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01235 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17268

[Term]
id: CHEBI:25270
name: methyl myo-inositol
synonym: "methyl-myo-inositol" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:17268

[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" EXACT [IUPAC:]
synonym: "bornesitol" EXACT [IUBMB:]
synonym: "(-)-bornesitol" EXACT [IUPAC:]
synonym: "D-(-)-bornesitol" EXACT [IUPAC:]
synonym: "1D-1-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-O-Methyl-myo-inositol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-AGZHHQKVBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03659 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "1D-3-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "3-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-ABXOWTNVBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03660 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "1D-4-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-O-Methyl-myo-inositol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-GESKJZQWBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06352 "KEGG COMPOUND"
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: "(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol" EXACT [IUPAC:]
synonym: "1D-5-O-methyl-myo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sequoyitol" EXACT [KEGG COMPOUND:]
synonym: "1D-5-O-Methyl-myo-inositol" EXACT [KEGG COMPOUND:]
synonym: "5-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-GWJPIIGYBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03365 "KEGG COMPOUND"
xref: KEGG COMPOUND:523-92-2 "CAS Registry Number"
is_a: CHEBI:25270

[Term]
id: CHEBI:28762
name: 1D-6-O-methyl-myo-inositol
alt_id: CHEBI:20688
alt_id: CHEBI:2221
def: "A methyl myo-inositol that has formula C7H14O6." []
synonym: "(1R,2R,3R,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" EXACT [IUPAC:]
synonym: "6-O-Methyl-myo-inositol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-HYBKHIPXBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06353 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "neo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1s,2R,3R,4s,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5-,6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-DCLYFUHFBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24848

[Term]
id: CHEBI:10642
name: scyllo-inositol
alt_id: CHEBI:588264
def: "An inositol that has formula C6H12O6." []
synonym: "scyllo-inositol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cocositol" EXACT [NIST Chemistry WebBook:]
synonym: "Quercinitol" EXACT [ChemIDplus:]
synonym: "1,3,5/2,4,6-cyclohexanehexol" EXACT [IUPAC:]
synonym: "Scyllitol" EXACT [ChemIDplus:]
synonym: "(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDAISMWEOUEBRE-CDRYSYESBJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:561300 "Gmelin Registry Number"
xref: ChemIDplus:488-59-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06153 "KEGG COMPOUND"
xref: Beilstein:2206312 "Beilstein Registry Number"
xref: KEGG COMPOUND:488-59-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:488-59-5 "CAS Registry Number"
is_a: CHEBI:24848

[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
synonym: "(1,3,5/2,4,6)-6-aminocyclohexane-1,2,3,4,5-pentol" EXACT [IUPAC:]
synonym: "(1R,2S,3r,4R,5S,6s)-6-aminocyclohexane-1,2,3,4,5-pentol" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXAOTICXQLILTC-CDRYSYESBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01214 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642


[Term]
id: CHEBI:17110
name: 1-guanidino-1-deoxy-scyllo-inositol
alt_id: CHEBI:11256
alt_id: CHEBI:19042
alt_id: CHEBI:625
synonym: "1-carbamimidamido-1-deoxy-scyllo-inositol" EXACT [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" EXACT [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 [UniProt:]
synonym: "1-guanidino-1-deoxy-scyllo-inositol" EXACT [ChEBI:]
synonym: "1-Guanidino-1-deoxy-scyllo-inositol" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h8,10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXQDZCCPYLOHOJ-IQGCPUHBDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04280 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642


[Term]
id: CHEBI:17845
name: 1D-1-guanidino-1-deoxy-3-dehydro-scyllo-inositol
alt_id: CHEBI:19179
alt_id: CHEBI:11346
alt_id: CHEBI:803
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h8,10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMPAYJAQJWVMJV-ZAEFGVQLDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04673 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642


[Term]
id: CHEBI:17156
name: 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol
alt_id: CHEBI:19180
alt_id: CHEBI:11347
alt_id: CHEBI:804
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" EXACT [UniProt:]
synonym: "1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9,11H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXXWDCNDGPHMNA-JJMGHJMLDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01298 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642


[Term]
id: CHEBI:27955
name: streptamine
alt_id: CHEBI:26779
alt_id: CHEBI:9277
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANLMVXSIPASBFL-FAEUDGQSBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:26714 "Beilstein Registry Number"
xref: KEGG COMPOUND:488-52-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01854 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642

[Term]
id: CHEBI:28295
name: 2-deoxystreptamine
alt_id: CHEBI:311348
alt_id: CHEBI:41702
alt_id: CHEBI:1087
alt_id: CHEBI:19570
synonym: "(1R,2r,3S,4R,6S)-4,6-diaminocyclohexane-1,2,3-triol" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTFAJAKTSMLKAT-JDCCYXBGBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2037-48-1 "CAS Registry Number"
xref: Beilstein:2802188 "Beilstein Registry Number"
xref: KEGG COMPOUND:2037-48-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02627 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27955

[Term]
id: CHEBI:27405
name: streptidine
alt_id: CHEBI:26781
alt_id: CHEBI:9280
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" EXACT [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)-" EXACT [ChemIDplus:]
synonym: "1,3-diguanidino-2,4,5,6-cyclohexanetetrol" EXACT [ChEBI:]
synonym: "N,N'-diamidinostreptamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h9,11,13-14H,10,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSXMXWJPFIDEMT-XKRAKYITDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:85-17-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00837 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:10642

[Term]
id: CHEBI:28248
name: 2-deoxystreptidine
alt_id: CHEBI:19571
alt_id: CHEBI:1091
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h9,11,13-14H,10,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYSUDYHJSLFULD-CVXMCSBZDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02628 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27405

[Term]
id: CHEBI:50135
name: cyclitol nicotinate
synonym: "cyclitol nicotinates" EXACT [ChEBI:]
synonym: "cyclitol nicotinate" EXACT [ChEBI:]
is_a: CHEBI:23451

[Term]
id: CHEBI:50134
name: inositol nicotinate
synonym: "inositol nicotinates" EXACT [ChEBI:]
synonym: "inositol nicotinate" EXACT [ChEBI:]
is_a: CHEBI:50135

[Term]
id: CHEBI:18059
name: lipid
alt_id: CHEBI:25054
alt_id: CHEBI:6486
alt_id: CHEBI:14517
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: "lipids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lipid" EXACT [KEGG COMPOUND:]
synonym: "lipid" EXACT [UniProt:]
xref: KEGG COMPOUND:C01356 "KEGG COMPOUND"
is_a: CHEBI:33243

[Term]
id: CHEBI:36568
name: phosphonolipid
synonym: "phosphonolipids" EXACT [ChEBI:]
is_a: CHEBI:18059

[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
relationship: has_functional_parent CHEBI:15573

[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
relationship: has_functional_parent CHEBI:15573
is_a: CHEBI:36495

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDIGGEUWHKJEEK-IIVMXCGDBO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6193065 "PubMed citation"
is_a: CHEBI:27136
is_a: CHEBI:18059
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:59240
relationship: has_role CHEBI:53000

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLQGVSDAPGNBGG-ITGKQZKFBI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6193065 "PubMed citation"
is_a: CHEBI:13643
is_a: CHEBI:18059
relationship: has_role CHEBI:53000

[Term]
id: CHEBI:16247
name: phospholipid
alt_id: CHEBI:14816
alt_id: CHEBI:26063
alt_id: CHEBI:8150
def: "Lipids containing phosphoric acid as mono- or di-esters, including phosphatidic acids and phosphoglycerides." []
synonym: "phospholipids" EXACT [ChEBI:]
synonym: "phospholipid" EXACT [UniProt:]
synonym: "Phospholipid" EXACT [KEGG COMPOUND:]
synonym: "C5H6O8PR3" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00865 "KEGG COMPOUND"
is_a: CHEBI:25703
is_a: CHEBI:37734
is_a: CHEBI:18059

[Term]
id: CHEBI:35786
name: phosphosphingolipid
synonym: "phosphosphingolipids" EXACT [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
synonym: "mannosylinositol phosphorylceramides" EXACT [ChEBI:]
xref: CiteXplore:7957179 "PubMed citation"
is_a: CHEBI:26057

[Term]
id: CHEBI:34635
name: cholinephosphorylmannosylneogalabiaosylceramide
is_a: CHEBI:26057

[Term]
id: CHEBI:34636
name: cholinephosphorylneogalatriaosylceramide
is_a: CHEBI:26057

[Term]
id: CHEBI:24847
name: ceramide phosphoinositol
is_a: CHEBI:17761
is_a: CHEBI:35786

[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:23067
alt_id: CHEBI:3548
alt_id: CHEBI:13955
def: "A ceramide phosphate compoud 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" EXACT [LIPID MAPS:]
synonym: "N-Acyl ceramide phosphate" EXACT [LIPID MAPS:]
synonym: "ceramide 1-phosphates" EXACT [ChEBI:]
synonym: "Ceramide phosphate" EXACT [KEGG COMPOUND:]
synonym: "Ceramide 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "ceramide 1-phosphate" EXACT [UniProt:]
synonym: "C19H37NO6PR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@H](COP(O)(O)=O)NC([*])=O" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMSP02050000 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02960 "KEGG COMPOUND"
is_a: CHEBI:13956
relationship: is_conjugate_acid_of CHEBI:57674

[Term]
id: CHEBI:37841
name: isoprenoid phosphate
synonym: "isoprenoid phosphates" EXACT [ChEBI:]
is_a: CHEBI:16247

[Term]
id: CHEBI:26250
name: prenol phosphate
synonym: "prenol phosphates" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:26244
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" EXACT [ChEBI:]
synonym: "polyprenyl phosphate" EXACT [UniProt:]
synonym: "Polyprenyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H11O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01048 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:26199
is_a: CHEBI:26250
is_a: CHEBI:26875

[Term]
id: CHEBI:16477
name: decaprenol phosphate
alt_id: CHEBI:14107
alt_id: CHEBI:23576
alt_id: CHEBI:4350
def: "A polyprenol phosphate that has formula C50H83O4P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h51-52H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBEJBEIXLWRYBT-VDRZEEJFDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02970 "KEGG COMPOUND"
is_a: CHEBI:16460

[Term]
id: CHEBI:24018
name: farnesyl phosphate
synonym: "farnesyl phosphates" EXACT [ChEBI:]
is_a: CHEBI:16460

[Term]
id: CHEBI:50277
name: farnesyl diphosphate
alt_id: CHEBI:14231
alt_id: CHEBI:24016
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16-17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-AXLNRMEOCU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13058-04-3 "CAS Registry Number"
xref: Beilstein:1892961 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h16-17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-PDXCDPRJDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:11203892 "Beilstein Registry Number"
is_a: CHEBI:50277

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h16-17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-BVGRAYNTDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:7861509 "Beilstein Registry Number"
is_a: CHEBI:50277

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h16-17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-JKSVTMJWDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9356552 "Beilstein Registry Number"
is_a: CHEBI:50277

[Term]
id: CHEBI:17407
name: 2-trans,6-trans-farnesyl diphosphate
alt_id: CHEBI:19789
alt_id: CHEBI:42496
alt_id: CHEBI:206156
alt_id: CHEBI:11491
alt_id: CHEBI:12874
alt_id: CHEBI:10700
alt_id: CHEBI:11488
alt_id: CHEBI:12854
def: "A farnesyl diphosphate that has formula C15H28O7P2." []
synonym: "(E,E)-farnesyl pyrophosphate" EXACT [ChemIDplus:]
synonym: "(2E,6E)-farnesyl diphosphate" EXACT [ChemIDplus:]
synonym: "(2E,6E)-farnesol diphosphate" EXACT [ChEBI:]
synonym: "(2E,6E)-farnesyl pyrophosphate" EXACT [ChemIDplus:]
synonym: "(all-E)-farnesyl diphosphate" EXACT [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 diphosphate" EXACT [ChEBI:]
synonym: "trans-trans-farnesyl diphosphate" EXACT [ChEBI:]
synonym: "trans,trans-farnesyl diphosphate" EXACT [ChEBI:]
synonym: "FARNESYL DIPHOSPHATE" EXACT [MSDchem:]
synonym: "2-trans,6-trans-farnesyl pyrophosphate" EXACT [ChemIDplus:]
synonym: "trans,trans-farnesyl diphosphate" EXACT [ChemIDplus:]
synonym: "Farnesyl pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "2-trans,6-trans-Farnesyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "trans,trans-Farnesyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Farnesyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "all-trans-farnesyl pyrophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h16-17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWFJDQUYCIWHTN-PCLAJZGKDN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0103010002 "LIPID MAPS instance"
xref: Beilstein:2482197 "Beilstein Registry Number"
xref: ChemIDplus:372-97-4 "CAS Registry Number"
xref: MSDchem:FPP "MSDchem"
xref: KEGG COMPOUND:13058-04-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00448 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
xref: ChEBI:LMPR0102010001 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITPLBNCCPZSWEU-RYKKUUIYDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05427 "KEGG COMPOUND"
is_a: CHEBI:37531
relationship: has_functional_parent CHEBI:17327
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h111-112,114H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZSGVQIBVJYUCN-CRSCDTAPCZ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h106-107,109H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZGGMKNQGHICEP-KBOZPVEICQ" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h101-102,104H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDALOUQNOWKDTH-OHPRTXKACO" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h96-97,99H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYEGCRWKXQFQDE-SGDMSHCMCE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR03080001 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h91-92,94H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNICBRGZOCTJGZ-DYNVYPOMCM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h86-87,89H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULBHNJNYJOQJSB-HIUKLSGJCV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h81-82,84H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUNIPIPDJADHSR-SGBPNSDOCI" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h76-77,79H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVNQDRCBLMBUSX-XIRHQXDZCG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h71-72,74H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHKGBQNORGVQHY-ONBOSUGUCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37531

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h66-67,69H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZNALTJEOIIEJL-TWPSELGZCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37531

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h61-62,64H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WURMRKUXTPWSRM-YVUXYGLTCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37531

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h56-57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-SADOIYLHCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2407845 "Beilstein Registry Number"
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:23655
alt_id: CHEBI:12809
def: "An all-trans-undecaprenyl diphosphate that has formula C55H92O7P2." []
synonym: "ditrans,polycis-undecaprenyl diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h56-57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-MRGQYENEDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04574 "KEGG COMPOUND"
is_a: CHEBI:53042
relationship: is_conjugate_acid_of CHEBI:58405
is_a: CHEBI:17047

[Term]
id: CHEBI:17047
name: all-trans-undecaprenyl diphosphate
alt_id: CHEBI:27192
alt_id: CHEBI:9863
alt_id: CHEBI:15284
def: "An undecaprenyl diphosphate that has formula C55H92O7P2." []
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" EXACT [ChemIDplus:]
synonym: "UndPP" EXACT [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" EXACT [ChemIDplus:]
synonym: "UndPP" EXACT [LIPID MAPS:]
synonym: "Undecaprenyl diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h56-57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTXGVHCCXVHYCL-SRUSZIDTDT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR03030004 "LIPID MAPS instance"
xref: ChemIDplus:31867-59-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03543 "KEGG COMPOUND"
is_a: CHEBI:53042

is_a: CHEBI:27193

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h51-52,54H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-QVVMWCOZCU" EXACT 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" EXACT [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: "di-trans,poly-cis-decaprenyl diphosphate" EXACT [ChEBI:]
synonym: "di-trans,poly-cis-Decaprenyl diphosphate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h51-52,54H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSCYHDCTHRVSKN-VFEJTOMKDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04509 "KEGG COMPOUND"
is_a: CHEBI:53043
relationship: is_conjugate_acid_of CHEBI:58418

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h46-47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVLBHBFTRNVIAP-YQENEGPOCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:18144
name: all-trans-nonaprenyl diphosphate
alt_id: CHEBI:26719
alt_id: CHEBI:15091
alt_id: CHEBI:10193
alt_id: CHEBI:12780
alt_id: CHEBI:22345
alt_id: CHEBI:9186
def: "A nonaprenyl diphosphate that has formula C45H76O7P2." []
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)-" EXACT [ChemIDplus:]
synonym: "Solanesyl diphosphate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Solanesyl pyrophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h46-47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVLBHBFTRNVIAP-DLRQYNOLDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60037-55-0 "CAS Registry Number"
xref: KEGG COMPOUND:C04145 "KEGG COMPOUND"
is_a: CHEBI:53044


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41-42,44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKKLDISSULFFQO-CMDLNCQLCW" EXACT 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" EXACT [ChEBI:]
synonym: "all-trans-octaprenyl diphosphate" EXACT [UniProt:]
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" EXACT [MSDchem:]
synonym: "all-trans-Octaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Farnesylfarnesylgeraniol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h41-42,44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKKLDISSULFFQO-OGYOCHPFDI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070226 "LIPID MAPS instance"
xref: MSDchem:OTP "MSDchem"
xref: KEGG COMPOUND:C04146 "KEGG COMPOUND"
is_a: CHEBI:53045


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36-37,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSJLEXWXRKTZAJ-OXWJLTIYCA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h36-37,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSJLEXWXRKTZAJ-HWXHBQJMDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04216 "KEGG COMPOUND"
is_a: CHEBI:53046


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31-32,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGFSMHKFTZROKJ-FSDJKJBSCA" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h31-32,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGFSMHKFTZROKJ-SVGBHJCXDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01230 "KEGG COMPOUND"
is_a: CHEBI:53047


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26-27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMVSBFJBMXQNJW-OWVQZIOCCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:16818
name: all-trans-pentaprenyl diphosphate
alt_id: CHEBI:22347
alt_id: CHEBI:10195
alt_id: CHEBI:12782
def: "A pentaprenyl diphosphate that has formula C25H44O7P2." []
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: "all-trans-Pentaprenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C25H44O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h26-27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMVSBFJBMXQNJW-XRHLUCQFDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6163199 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04217 "KEGG COMPOUND"
is_a: CHEBI:53048


[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" EXACT [KEGG COMPOUND:]
synonym: "Polyprenyl diphosphate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "trans-Polyisopentenyldiphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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+/f/h11-12,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-GEVVFRJZDI" RELATED InChIKey [ChEBI:]
xref: ChEBI:LMPR0102010001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05847 "KEGG COMPOUND"
is_a: CHEBI:37531


[Term]
id: CHEBI:17211
name: geranyl diphosphate
alt_id: CHEBI:42877
alt_id: CHEBI:14299
alt_id: CHEBI:161260
alt_id: CHEBI:5332
alt_id: CHEBI:24223
def: "A polyprenol diphosphate that has formula C10H20O7P2." []
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "geranyl pyrophosphate" EXACT [ChemIDplus:]
synonym: "GERANYL DIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11-12,14H" RELATED InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-GEVVFRJZDI" RELATED InChIKey [ChEBI:]
xref: Beilstein:1915690 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102010001 "LIPID MAPS instance"
xref: MSDchem:GPP "MSDchem"
xref: KEGG COMPOUND:C00341 "KEGG COMPOUND"
xref: ChemIDplus:763-10-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17447

is_a: CHEBI:37531

[Term]
id: CHEBI:24228
name: geranylfarnesyl diphosphate
synonym: "geranylfarnesyl diphosphates" EXACT [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:19785
name: 2-trans,6-trans,10-trans,14-trans-geranylfarnesyl diphosphate
is_a: CHEBI:24228

[Term]
id: CHEBI:15831
name: geranylgeranyl diphosphate
alt_id: CHEBI:24230
alt_id: CHEBI:14300
def: "A polyprenol diphosphate that has formula C20H36O7P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-HBAFCJMWCX" EXACT InChIKey [ChEBI:]

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" EXACT [KEGG COMPOUND:]
synonym: "trans,trans,cis-Geranylgeranyl pyrophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-RJXYEHLBDA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104010003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11356 "KEGG COMPOUND"
xref: Beilstein:8951366 "Beilstein Registry Number"
is_a: CHEBI:15831

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-PRXBTKFVDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8951367 "Beilstein Registry Number"
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: "all-trans-geranylgeranyl diphosphate" EXACT [UniProt:]
synonym: "(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "GGDP" EXACT [ChemIDplus:]
synonym: "all-trans-Geranylgeranyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Geranylgeranyl pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "all-trans-Geranylgeranyl pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "Geranylgeranyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "GERANYLGERANYL DIPHOSPHATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OINNEUNVOZHBOX-WUZFDASYDD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1896121 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104010001 "LIPID MAPS instance"
xref: KEGG COMPOUND:6699-20-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00353 "KEGG COMPOUND"
xref: MSDchem:GRG "MSDchem"
xref: ChemIDplus:6699-20-3 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:58756
is_a: CHEBI:15831

[Term]
id: CHEBI:24234
name: geranylneryl diphosphate
synonym: "geranylneryl diphosphates" EXACT [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:7527
alt_id: CHEBI:25504
def: "A polyprenol diphosphate that has formula C10H20O7P2." []
synonym: "(2Z)-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "neryl diphosphate" EXACT [UniProt:]
synonym: "Neryl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Neryl pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "C10H20O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C/COP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVVPGTZRZFNKDS-POJZDMJXDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102010002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02569 "KEGG COMPOUND"
xref: KEGG COMPOUND:16751-02-3 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:37531

[Term]
id: CHEBI:16141
name: undecaprenyl dihydrogen phosphate
alt_id: CHEBI:9864
alt_id: CHEBI:15286
alt_id: CHEBI:15285
def: "An undecaprenyl phosphate that has formula C55H91O4P." []
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" EXACT [KEGG COMPOUND:]
synonym: "undecaprenyl phosphate" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h56-57H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFPHFKCTOZIAFY-KWEZMZANDW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25126-51-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00348 "KEGG COMPOUND"
is_a: CHEBI:27193


[Term]
id: CHEBI:7525
name: nerolidyl diphosphate
relationship: has_functional_parent CHEBI:7524
is_a: CHEBI:37531

[Term]
id: CHEBI:26203
name: polyprenol triphosphate
synonym: "polyprenol triphosphates" EXACT [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 that has formula C15H29O10P3." []
synonym: "3,7,11-trimethyldodeca-2,6,10-trien-1-yl tetrahydrogen triphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "farnesol triphosphate" EXACT [CBN:]
synonym: "farnesyl triphosphate" EXACT [UniProt:]
synonym: "Farnesyl triphosphate" EXACT [KEGG COMPOUND:]
synonym: "C15H29O10P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\COP(O)(=O)OP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h16-17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIOOKVHMPPJVHS-HUYMVETCDI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03115 "KEGG COMPOUND"
is_a: CHEBI:26203

[Term]
id: CHEBI:28798
name: rubber particle
alt_id: CHEBI:8905
alt_id: CHEBI:26584
is_a: CHEBI:16460

[Term]
id: CHEBI:16057
name: prenyl diphosphate
alt_id: CHEBI:341937
alt_id: CHEBI:8394
alt_id: CHEBI:14169
alt_id: CHEBI:26245
alt_id: CHEBI:42074
alt_id: CHEBI:4616
alt_id: CHEBI:14883
alt_id: CHEBI:23803
alt_id: CHEBI:12280
def: "A prenol phosphate that has formula C5H12O7P2." []
synonym: "3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3-dimethylallyl pyrophosphate" EXACT [ChemIDplus:]
synonym: "dimethylallyl diphosphate" EXACT [UniProt:]
synonym: "DIMETHYLALLYL DIPHOSPHATE" EXACT [MSDchem:]
synonym: "delta2-Isopentenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Dimethylallyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "2-Isopentenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "delta-Prenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Prenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCOP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBIDRCWHNCKSTO-BZTMKREHCM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01010001 "LIPID MAPS instance"
xref: ChemIDplus:358-72-5 "CAS Registry Number"
xref: Beilstein:1713791 "Beilstein Registry Number"
xref: MSDchem:DMA "MSDchem"
xref: KEGG COMPOUND:C00235 "KEGG COMPOUND"
xref: KEGG COMPOUND:358-72-5 "CAS Registry Number"
is_a: CHEBI:26250


[Term]
id: CHEBI:16584
name: isopentenyl diphosphate
alt_id: CHEBI:6037
alt_id: CHEBI:24907
alt_id: CHEBI:14473
alt_id: CHEBI:341905
def: "A prenol phosphate that has formula C5H12O7P2." []
synonym: "3-methylbut-3-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta3-Methyl-3-butenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Isopentenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "delta3-Isopentenyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "delta3-isopentenyl diphosphate" EXACT [ChEBI:]
synonym: "C5H12O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)CCOP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUHSROFQTUXZQQ-BZTMKREHCJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01010008 "LIPID MAPS instance"
xref: Beilstein:1713792 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00129 "KEGG COMPOUND"
xref: KEGG COMPOUND:358-71-4 "CAS Registry Number"
is_a: CHEBI:26250

[Term]
id: CHEBI:15664
name: (2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate
alt_id: CHEBI:10952
alt_id: CHEBI:632
alt_id: CHEBI:340699
def: "A prenol phosphate that has formula C5H12O8P2." []
synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2E)-4-hydroxy-3-methylbut-2-en-1-yl diphosphate" EXACT [UniProt:]
synonym: "(E)-4-Hydroxy-3-methylbut-2-enyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxy-2-methyl-2-butenyl 4-diphosphate" EXACT [KEGG COMPOUND:]
synonym: "C5H12O8P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/COP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h7-8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDSIZRKJVDMQOQ-LLYYXMKWDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11811 "KEGG COMPOUND"
is_a: CHEBI:26250

[Term]
id: CHEBI:26875
name: terpenyl phosphate
synonym: "terpenyl phosphates" EXACT [ChEBI:]
is_a: CHEBI:26873
is_a: CHEBI:37841

[Term]
id: CHEBI:25412
name: monoterpenyl phosphate
synonym: "monoterpenyl phosphates" EXACT [ChEBI:]
is_a: CHEBI:26875

[Term]
id: CHEBI:15395
name: (+)-bornyl diphosphate
alt_id: CHEBI:15
alt_id: CHEBI:41266
alt_id: CHEBI:18441
alt_id: CHEBI:10757
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZPAJODTZAAANV-SAPAIZJBDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102120009 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03190 "KEGG COMPOUND"
is_a: CHEBI:22912
is_a: CHEBI:25412
relationship: is_conjugate_acid_of CHEBI:57293

[Term]
id: CHEBI:6468
name: linaloyl diphosphate
relationship: has_functional_parent CHEBI:17580
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AORLUAKWVIEOLL-YMKVGHJJCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25412

[Term]
id: CHEBI:50273
name: (R,R)-chrysanthemyl diphosphate
def: "A chrysanthemyl diphosphate that has formula C10H20O7P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AORLUAKWVIEOLL-SAGVWYNHDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50272


[Term]
id: CHEBI:36772
name: diterpenyl phosphate
synonym: "diterpenyl phosphates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-SFPINXMIDC" EXACT InChIKey [ChEBI:]
xref: ChEBI:C06089 "KEGG COMPOUND"
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: "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: "syn-Copalyl diphosphate" EXACT [KEGG COMPOUND:]
synonym: "5alpha,9beta,10beta-labda-8(20),13-dien-15-yl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9alpha-copalyl diphosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-BDXDJANZDB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104030003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11902 "KEGG COMPOUND"
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: "(+)-copalyl diphosphate" EXACT [UniProt:]
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" EXACT [KEGG COMPOUND:]
synonym: "(+)-Copalyl diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-JZGZIRAFDV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104030002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11901 "KEGG COMPOUND"
is_a: CHEBI:23375
relationship: is_enantiomer_of CHEBI:28151
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" EXACT [KEGG COMPOUND:]
synonym: "(-)-Copalyl diphosphate" EXACT [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: "ent-copalyl diphosphate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAIWDXKLCEQEO-SSQKAWBQDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8594375 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104030001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06089 "KEGG COMPOUND"
is_a: CHEBI:23375
relationship: is_enantiomer_of CHEBI:30939
relationship: is_conjugate_acid_of CHEBI:58553

[Term]
id: CHEBI:50303
name: terpentedienyl diphosphate
def: "A diterpenyl phosphate that has formula C20H36O7P2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKJRXYMJDDAXEN-AEPXECPYDI" EXACT InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:50302
is_a: CHEBI:36772


[Term]
id: CHEBI:50388
name: tuberculosinyl diphosphate
def: "A diterpenyl phosphate that has formula C20H36O7P2." []
synonym: "halima-5(6),13-dien-15-ol" EXACT [ChEBI:]
synonym: "tuberculosinol diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21-22,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPSHPRCHMGHBGC-PNUVGGPTDN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50387
is_a: CHEBI:36772


[Term]
id: CHEBI:36780
name: triterpenyl phosphate
synonym: "triterpenyl phosphates" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-32,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATZKAUGGNMSCCY-QASAHOLGDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03428 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h41-42,44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVCNKTPCHZNAAO-YEUDCOGNDC" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVCNKTPCHZNAAO-WDPGTFLWDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:38005-61-7 "CAS Registry Number"
xref: Beilstein:2034536 "Beilstein Registry Number"
is_a: CHEBI:14885
relationship: is_enantiomer_of CHEBI:17090

[Term]
id: CHEBI:17090
name: (1R,2R,3R)-prephytoene diphosphate
alt_id: CHEBI:26260
alt_id: CHEBI:8400
def: "A prephytoene diphosphate that has formula C40H68O7P2." []
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41-42,44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVCNKTPCHZNAAO-NTURPFLSDG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070253 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03427 "KEGG COMPOUND"
is_a: CHEBI:14885
relationship: is_enantiomer_of CHEBI:50279


[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:23593
alt_id: CHEBI:4362
is_a: CHEBI:23875

[Term]
id: CHEBI:16214
name: dolichyl phosphate
alt_id: CHEBI:23874
alt_id: CHEBI:14200
alt_id: CHEBI:4693
def: "A dolichol phosphate that has formula C20H37O4P(C5H8)n." []
synonym: "Dolicholmonophosphate" EXACT [ChemIDplus:]
synonym: "Dolichyl monophosphate" EXACT [ChemIDplus:]
synonym: "dolichol monophosphate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C20H37O4P(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CCOP(O)(O)=O)CC\\C=C(\\C)CC\\C=C(/C)CC\\C=C(/C)CC\\C=C(\\C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h26-27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYBNOAFGEKAZTA-WAOOZANBDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12698-55-4 "CAS Registry Number"
xref: KEGG GLYCAN:G10622 "KEGG GLYCAN"
xref: KEGG COMPOUND:C00110 "KEGG COMPOUND"
is_a: CHEBI:23875

[Term]
id: CHEBI:15750
name: dolichyl diphosphate
alt_id: CHEBI:23876
alt_id: CHEBI:14197
alt_id: CHEBI:4691
def: "A dolichol phosphate that has formula C25H46O7P2." []
synonym: "Dolichyl pyrophosphate" EXACT [ChemIDplus:]
synonym: "Dolichol pyrophosphate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C25H46O7P2" RELATED FORMULA [ChEBI:]
synonym: "C20H38O7P2(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "InChI=1/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-/f/h26-27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXGLYEVGJRXBTP-JTUCUCCXDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:37247-98-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00621 "KEGG COMPOUND"
is_a: CHEBI:23875

[Term]
id: CHEBI:24397
name: glycophospholipid
synonym: "glycophospholipids" EXACT [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" EXACT INN [ChEBI:]
synonym: "Bambermycins" EXACT [ChemIDplus:]
synonym: "Moenomycin" EXACT [ChemIDplus:]
synonym: "Bambermicina" EXACT INN [ChemIDplus:]
synonym: "Bambermycins [USAN]" EXACT [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" EXACT [ChemIDplus:]
synonym: "Flavophospholipol" EXACT [ChemIDplus:]
synonym: "Bambermycine" EXACT INN [ChemIDplus:]
synonym: "Bambermycin" EXACT [KEGG COMPOUND:]
synonym: "Moenomycin A" EXACT [KEGG COMPOUND:]
synonym: "Flavomycin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h71-73,88,90,94H,70H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PERZMHJGZKHNGU-IYDUGSQKDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:5237474 "Beilstein Registry Number"
xref: ChemIDplus:11015-37-5 "CAS Registry Number"
xref: Beilstein:3548899 "Beilstein Registry Number"
xref: KEGG DRUG:D03050 "KEGG DRUG"
xref: Patent:US3674866 "Patent"
xref: KEGG COMPOUND:C06765 "KEGG COMPOUND"
xref: KEGG COMPOUND:11015-37-5 "CAS Registry Number"
is_a: CHEBI:24397
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:37711
name: phosphatidyl oligosaccharide
synonym: "phosphatidyl oligosaccharides" EXACT [ChEBI:]
is_a: CHEBI:24397
is_a: CHEBI:24385

[Term]
id: CHEBI:16640
name: D-abequosyl-D-mannosyl-rhamnosyl-(1-O-phosphatidyl)-D-galactose
alt_id: CHEBI:12898
alt_id: CHEBI:22142
alt_id: CHEBI:4085
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" EXACT [ChEBI:]
is_a: CHEBI:51019
is_a: CHEBI:24397

[Term]
id: CHEBI:26739
name: sphingolipid
synonym: "sphingolipids" EXACT [ChEBI:]
is_a: CHEBI:18059

[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" EXACT [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:28892
name: ganglioside
alt_id: CHEBI:5274
alt_id: CHEBI:26669
alt_id: CHEBI:36525
synonym: "gangliosides" EXACT [ChEBI:]
synonym: "gangliosides" EXACT [LIPID MAPS:]
synonym: "sialoglycosphingolipids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ganglioside" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01808 "KEGG COMPOUND"
xref: LIPID MAPS:LMSP0601 "LIPID MAPS class"
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:5247
alt_id: CHEBI:21178
alt_id: CHEBI:5210
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 via a beta-linkage." []
synonym: "GD2" EXACT [KEGG COMPOUND:]
synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)LacCer" EXACT [KEGG COMPOUND:]
synonym: "GalNAc-beta1->4(NeuAc-alpha2->8NeuAc2->3)Gal-beta1->4Glc-beta1->1'Cer" EXACT [KEGG COMPOUND:]
synonym: "Ganglioside GD2" EXACT [ChEBI:]
synonym: "beta-GalpNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Galp-(1->4)-beta-Glcp-(1->1')-Cer" EXACT [ChEBI:]
synonym: "(Gal)1(GalNAc)1(Glc)1(Neu5Ac)2(Cer)1" EXACT [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->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" EXACT SMILES [ChEBI:]
xref: CiteXplore:9317004 "PubMed citation"
xref: KEGG GLYCAN:G00114 "KEGG GLYCAN"
xref: KEGG COMPOUND:C06134 "KEGG COMPOUND"
xref: LIPID MAPS:LMSP0601AN00 "LIPID MAPS instance"
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" EXACT [CBN:]
synonym: "N-acetyl-D-galactosaminyl-(1->4)-beta-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" EXACT [UniProt:]
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]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(O)=O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00176 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04924 "KEGG COMPOUND"
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:7115
alt_id: CHEBI:21146
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: "N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-beta-D-glucosyl-(1<->1)-ceramide" EXACT [UniProt:]
synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-1,4-beta-D-glucosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "GM2" EXACT [KEGG COMPOUND:]
synonym: "Tay-Sachs ganglioside" EXACT [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]2[C@@H](O)[C@@H](O[C@H](CO)[C@@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)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(O)=O)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00109 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04884 "KEGG COMPOUND"
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
is_a: CHEBI:51013

[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" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:36541

[Term]
id: CHEBI:36542
name: sialopentaosylceramide
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 consisting of a branched heptasaccharide made up from three sialyl residues, two galactose residues, two N-acetylglucosamine residues and a glucose residue at the reducing end attached to the ceramide portion via a beta-linkage." []
synonym: "GalNAc-GD1a" EXACT [KEGG GLYCAN:]
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" EXACT [ChEBI:]
synonym: "(Gal)2(GalNAc)2(Glc)1(Neu5Ac)2(Cer)1" EXACT [KEGG GLYCAN:]
synonym: "Ganglioside GalNAc-GD1a" EXACT [ChEBI:]
synonym: "N-Acetylgalactosaminyl GD1a" EXACT [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: "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" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMSP0601BG00 "LIPID MAPS instance"
xref: CiteXplore:10949532 "PubMed citation"
xref: KEGG GLYCAN:G00168 "KEGG GLYCAN"
is_a: CHEBI:36542

[Term]
id: CHEBI:36543
name: sialotetraosylceramide
is_a: CHEBI:28892

[Term]
id: CHEBI:36528
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
alt_id: CHEBI:12289
alt_id: CHEBI:22433
alt_id: CHEBI:22432
alt_id: CHEBI:10309
synonym: "Sialyl-3-paragloboside" EXACT [KEGG GLYCAN:]
synonym: "IV3-a-Neu5Ac-nLc4Cer" EXACT [KEGG GLYCAN:]
synonym: "3'-LM1" EXACT [KEGG GLYCAN:]
synonym: "snLc4Cer" EXACT [KEGG GLYCAN:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosyl-(1<->1)-ceramide" EXACT [UniProt:]
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" EXACT [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" EXACT [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](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](OC[C@H](NC(C)=O)[C@H](O)\\C=C\\CCCCCCCCCCCCC)[C@H](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" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00062 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04936 "KEGG COMPOUND"
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:12946
alt_id: CHEBI:4149
alt_id: CHEBI:21145
alt_id: CHEBI:52056
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" EXACT [JCBN:]
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: "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" EXACT [UniProt:]
synonym: "D-Galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "D-Galactosyl-1,3-beta-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosyl-N-acylsphingosine" EXACT [KEGG COMPOUND:]
synonym: "GM1" EXACT [KEGG COMPOUND:]
synonym: "GM1a" EXACT [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](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" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00110 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04911 "KEGG COMPOUND"
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:21150
alt_id: CHEBI:5209
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: "(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: "Ganglioside GD1b" EXACT [ChEBI:]
synonym: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)2(Cer)1" EXACT [KEGG GLYCAN:]
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" EXACT [ChEBI:]
synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" EXACT [KEGG COMPOUND:]
synonym: "Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" EXACT [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](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" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMSP0601AQ00 "LIPID MAPS instance"
xref: KEGG GLYCAN:G00115 "KEGG GLYCAN"
xref: CiteXplore:10949532 "PubMed citation"
xref: KEGG COMPOUND:C06141 "KEGG COMPOUND"
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: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)4(Cer)1" EXACT [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-(1->1')-Cer" EXACT [ChEBI:]
synonym: "Ganglioside GQ1b" EXACT [ChEBI:]
synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" EXACT [KEGG COMPOUND:]
synonym: "GQ1" EXACT [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00117 "KEGG GLYCAN"
xref: LIPID MAPS:LMSP0601AV00 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06139 "KEGG COMPOUND"
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:5231
alt_id: CHEBI:21171
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" EXACT [KEGG GLYCAN:]
synonym: "Ganglioside GT1a" EXACT [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-(1->1')-Cer" EXACT [ChEBI:]
synonym: "(2S,3R,4E)-2-(acylamino)-3-hydroxyoctadec-4-en-1-yl 5-(acylamino)-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: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)LacCer" EXACT [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" EXACT [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" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMSP0601AW00 "LIPID MAPS instance"
xref: CiteXplore:17130419 "PubMed citation"
xref: KEGG GLYCAN:G00112 "KEGG GLYCAN"
xref: KEGG COMPOUND:C06138 "KEGG COMPOUND"
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: "(Gal)2(GalNAc)1(Glc)1(Neu5Ac)3(Cer)1" RELATED [KEGG GLYCAN:]
synonym: "Ganglioside GT1b" EXACT [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" EXACT [ChEBI:]
synonym: "GT1b" EXACT [KEGG GLYCAN:]
synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer" EXACT [KEGG COMPOUND:]
synonym: "Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer" EXACT [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" EXACT SMILES [ChEBI:]
xref: CiteXplore:7654064 "PubMed citation"
xref: LIPID MAPS:LMSP0601AT00 "LIPID MAPS instance"
xref: CiteXplore:7553668 "PubMed citation"
xref: KEGG GLYCAN:G00116 "KEGG GLYCAN"
xref: KEGG COMPOUND:C06140 "KEGG COMPOUND"
is_a: CHEBI:36543

[Term]
id: CHEBI:18163
name: N-acetylneuraminosyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminosyl)-D-galactosyl-D-glucosylceramide
alt_id: CHEBI:21624
alt_id: CHEBI:7217
alt_id: CHEBI:12472
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-Glup-(1<->1')-Cer" EXACT [JCBN:]
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: "GD1a" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylneuraminyl-D-galactosyl-N-acetyl-D-galactosaminyl-(N-acetylneuraminyl)-D-galactosyl-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "N-acetylneuraminyl-(2->3)-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" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00111 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04927 "KEGG COMPOUND"
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:21914
alt_id: CHEBI:7532
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:21915
alt_id: CHEBI:7533
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:36544
name: sialodiosylceramide
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:21147
alt_id: CHEBI:21623
alt_id: CHEBI:5227
alt_id: CHEBI:12288
alt_id: CHEBI:10959
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 via a beta-linkage." []
synonym: "Hematoside" EXACT [KEGG GLYCAN:]
synonym: "alpha-Neu5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" EXACT [ChEBI:]
synonym: "Ganglioside GM3" EXACT [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->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Gal)1(Glc)1(Neu5Ac)1(Cer)1" EXACT [KEGG GLYCAN:]
synonym: "alpha-N-acetylneuraminyl-(2->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
xref: CiteXplore:11164910 "PubMed citation"
xref: LIPID MAPS:LMSP0601AJ00 "LIPID MAPS instance"
xref: KEGG GLYCAN:G00108 "KEGG GLYCAN"
xref: CiteXplore:3392043 "PubMed citation"
xref: CiteXplore:15546874 "PubMed citation"
xref: KEGG COMPOUND:C04730 "KEGG COMPOUND"
is_a: CHEBI:36544

[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:27558
alt_id: CHEBI:7536
alt_id: CHEBI:5211
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 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)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranoside" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ganglioside GD3" EXACT [ChEBI:]
synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-Cer" EXACT [ChEBI:]
synonym: "alpha-Neu5NAc-(2->8)-alpha-Neu5NAc-(2->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->1')-Cer" EXACT [ChEBI:]
synonym: "(Gal)1(Glc)1(Neu5Ac)2(Cer)1" EXACT [KEGG GLYCAN:]
synonym: "alpha-N-acetylneuraminosyl-(2->8)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-ceramides" EXACT [ChEBI:]
synonym: "CD60a" EXACT [KEGG GLYCAN:]
synonym: "NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer" EXACT [KEGG COMPOUND:]
synonym: "NeuAc-alpha2->8NeuAc-alpha2->3Gal-beta1->4Glc-beta1->1'Cer" EXACT [KEGG COMPOUND:]
synonym: "alpha-N-Acetylneuraminyl-2,8-alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1,4-beta-glucosyl-1,1'-ceramide" EXACT [KEGG COMPOUND:]
synonym: "NeuAc-alpha2->8NeuAc2->3LacCer" EXACT [KEGG COMPOUND:]
synonym: "GD3" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG GLYCAN:G00113 "KEGG GLYCAN"
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:21917
alt_id: CHEBI:7535
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: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:21913
alt_id: CHEBI:7531
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:21625
alt_id: CHEBI:7218
is_a: CHEBI:36546

[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:6396
alt_id: CHEBI:21431
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:9791
alt_id: CHEBI:22084
is_a: CHEBI:36642
is_a: CHEBI:24121

[Term]
id: CHEBI:28743
name: alpha-Fuc-(1->2)-beta-Gal-(1->3)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:9793
alt_id: CHEBI:22086
is_a: CHEBI:23073
is_a: CHEBI:24121

[Term]
id: CHEBI:28471
name: 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:9794
alt_id: CHEBI:22087
is_a: CHEBI:36642
is_a: CHEBI:24121

[Term]
id: CHEBI:28691
name: alpha-Fuc-(1->2)-beta-Gal-(1->4)-beta-GlcNAc-(1->3)-beta-Gal-(1->4)-beta-Glc-(1->1')-Cer
alt_id: CHEBI:22088
alt_id: CHEBI:9795
is_a: CHEBI:23073
is_a: CHEBI:24121

[Term]
id: CHEBI:28574
name: alpha-GalNAc-(1->3)-[alpha-Fuc-(1->2)]-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:9796
alt_id: CHEBI:22089
is_a: CHEBI:36643
is_a: CHEBI:24121

[Term]
id: CHEBI:27718
name: alpha-Fuc-(1->2)-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:9797
alt_id: CHEBI:22090
is_a: CHEBI:36644
is_a: CHEBI:24121

[Term]
id: CHEBI:28287
name: 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
alt_id: CHEBI:22085
alt_id: CHEBI:9792
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" EXACT SMILES [ChEBI:]
xref: SUBMITTER:G00390 "KEGG GLYCAN"
is_a: CHEBI:36640

[Term]
id: CHEBI:36642
name: glycohexaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:36643
name: glycononaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:36644
name: glycooctaosylceramide
is_a: CHEBI:36520

[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" EXACT SMILES [ChEBI:]
is_a: CHEBI:36520

[Term]
id: CHEBI:52602
name: ganglioside GQ1c
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" EXACT SMILES [ChEBI:]
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" EXACT [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: paragloboside (beta 1->3)
alt_id: CHEBI:21173
alt_id: CHEBI:11165
alt_id: CHEBI:528
alt_id: CHEBI:5242
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:27885
name: paragloboside (beta1->4)
alt_id: CHEBI:21176
alt_id: CHEBI:22789
alt_id: CHEBI:5245
def: "A lacto-N-neotetraosyl ceramide, being a biosynthetic precursor of the ABH and P1 blood group glycosphingolipids and of one class of gangliosides." []
synonym: "paragloboside" EXACT [LIPID MAPS:]
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: "D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "beta-D-Galactosyl-1,4-N-acetyl-beta-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide" EXACT [ChEBI:]
synonym: "Galbeta1-4GalNAcbeta1-3Galbeta1-4Glcbeta-Cer" EXACT [LIPID MAPS:]
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" EXACT SMILES [ChEBI:]
xref: CiteXplore:2432147 "PubMed citation"
xref: CiteXplore:850070 "PubMed citation"
xref: ChEBI:C04922 "KEGG COMPOUND"
xref: KEGG COMPOUND:C06273 "KEGG COMPOUND"
is_a: CHEBI:20964

[Term]
id: CHEBI:22788
name: beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucosylceramide
is_a: CHEBI:20964

[Term]
id: CHEBI:27938
name: beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer
alt_id: CHEBI:21148
alt_id: CHEBI:5207
def: "D-galactosyl-N-acetyl-D-glucosaminyl-D-galactosyl-D-glucosylceramide containing beta-linkages exclusively." []
synonym: "Asialo-GM1 ganglioside" EXACT [ChEBI:]
synonym: "Ganglioside GA1" EXACT [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: "beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp-(1<->1')-Cer" EXACT [ChEBI:]
synonym: "(Gal)2(GalNAc)1(Glc)1(Cer)1" EXACT [KEGG GLYCAN:]
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" EXACT SMILES [ChEBI:]
xref: LIPID MAPS:LMSP0503AB00 "LIPID MAPS instance"
xref: CiteXplore:11854201 "PubMed citation"
xref: KEGG GLYCAN:G00124 "KEGG GLYCAN"
xref: CiteXplore:2430018 "PubMed citation"
is_a: CHEBI:36507

[Term]
id: CHEBI:18259
name: N-acetyl-D-galactosaminyl-(1->3)-D-galactosyl-(1->4)-D-galactosyl-(1->4)-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 with an unspecified N-acyl substituent attached to the ceramide nitrogen." []
synonym: "Gb4 Globotetraosyl ceramide" EXACT [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" EXACT [ChEBI:]
synonym: "Gb4Cer" EXACT [ChemIDplus:]
synonym: "Slt-iiv receptor" EXACT [ChemIDplus:]
synonym: "VT2vp1 Receptor" EXACT [ChemIDplus:]
synonym: "GalNAc-1->3-Gal-1->4-Gal-1->4-Glc-Cer" EXACT [ChemIDplus:]
synonym: "Gbose4Cer" EXACT [ChemIDplus:]
synonym: "Globoside GL-4" EXACT [ChemIDplus:]
synonym: "Globotetraosyl ceramide" EXACT [ChemIDplus:]
synonym: "Gb4 Globoside" EXACT [ChemIDplus:]
synonym: "N-Acetyl-D-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "Globoside I" EXACT [KEGG COMPOUND:]
synonym: "Globoside" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-galactosaminyl-1,3-D-galactosyl-1,4-D-galactosyl-1,4-D-glucosylceramide" EXACT [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" EXACT SMILES [ChEBI:]
xref: ChemIDplus:11034-93-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03272 "KEGG COMPOUND"
xref: KEGG COMPOUND:11034-93-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h63-64H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQRPYKCGVLWFGH-STBAUYAKDO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6265767 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Cytolipin R" EXACT [ChemIDplus:]
synonym: "isoglobotetraosyl ceramides" EXACT [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" EXACT SMILES [ChEBI:]
xref: ChemIDplus:12244-28-9 "CAS Registry Number"
is_a: CHEBI:23075

[Term]
id: CHEBI:36508
name: glycotriaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:18313
name: D-galactosyl-(1->4)-D-galactosyl-(1->4)-D-glucosylceramide
alt_id: CHEBI:27113
alt_id: CHEBI:9719
alt_id: CHEBI:20962
alt_id: CHEBI:14310
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:5208
alt_id: CHEBI:21149
is_a: CHEBI:18313

[Term]
id: CHEBI:17103
name: N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide
alt_id: CHEBI:21527
alt_id: CHEBI:12457
alt_id: CHEBI:7130
alt_id: CHEBI:21525
alt_id: CHEBI:12565
synonym: "beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer" EXACT [CBN:]
synonym: "Lc3Cer" EXACT [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: "N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-ceramide" EXACT [UniProt:]
synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "Ceramidetrisaccharide" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactocyl-1,4-beta-glucosyl-1,1'-beta-ceramide" EXACT [KEGG COMPOUND:]
synonym: "Ceramidetrihexoside" EXACT [KEGG COMPOUND:]
synonym: "N-Acetyl-D-glucosaminyl-1,3-beta-D-galactosyl-1,4-beta-D-glucosylceramide" EXACT [KEGG COMPOUND:]
synonym: "C39H69N2O18R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG GLYCAN:G00036 "KEGG GLYCAN"
xref: KEGG COMPOUND:C04845 "KEGG COMPOUND"
is_a: CHEBI:36508

[Term]
id: CHEBI:16839
name: D-galactosyl-D-galactosyl-D-glucosyl-N-acylsphingosine
alt_id: CHEBI:4148
alt_id: CHEBI:12948
alt_id: CHEBI:20969
is_a: CHEBI:36508

[Term]
id: CHEBI:52570
name: isoglobotriaosyl ceramide
def: "An N-acylceramide compound having an isoglobotriaosyl substituent at its primary hydroxy group" []
synonym: "isoglobotriaosyl ceramides" EXACT [ChEBI:]
synonym: "isoglobotriasyl ceramides" EXACT [ChEBI:]
synonym: "isoglobotriasyl ceramide" EXACT [ChEBI:]
synonym: "alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:52616
name: N-tetracosanoylisoglobotriaosyl ceramide
def: "An isoglobotriaosyl ceramide that has formula C60H113NO18." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSSHLPPXRYMVLX-CRNAPXHRDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5714706 "Beilstein Registry Number"
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" EXACT [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" EXACT 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" EXACT [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" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:36508

[Term]
id: CHEBI:23073
name: glycopentaosylceramide
is_a: CHEBI:36520

[Term]
id: CHEBI:21526
name: 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
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:7119
alt_id: CHEBI:12561
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" EXACT [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" EXACT [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" EXACT 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:12363
alt_id: CHEBI:29088
alt_id: CHEBI:20965
alt_id: CHEBI:10392
alt_id: CHEBI:22791
alt_id: CHEBI:25006
alt_id: CHEBI:12941
is_a: CHEBI:36519

[Term]
id: CHEBI:28811
name: digalactosylceramide
alt_id: CHEBI:23717
alt_id: CHEBI:4540
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" EXACT [ChEBI:]
synonym: "monoglycosylceramides" EXACT [ChEBI:]
synonym: "monoglycosylceramide" EXACT [ChEBI:]
is_a: CHEBI:17761
is_a: CHEBI:25513

[Term]
id: CHEBI:36498
name: galactosylceramide
def: "A type of cerebroside consisting of a ceramide with a galactose residue at the 1-hydroxyl position." []
synonym: "galactocerebroside" EXACT [ChEBI:]
synonym: "galactocerebrosides" EXACT [ChEBI:]
is_a: CHEBI:23079

[Term]
id: CHEBI:36500
name: glucosylceramide
is_a: CHEBI:23079

[Term]
id: CHEBI:22801
name: beta-D-glucosylceramide
is_a: CHEBI:36500

[Term]
id: CHEBI:36638
name: fucosyl glycosphingolipid
is_a: CHEBI:25513

[Term]
id: CHEBI:51021
name: neoglycosphingolipid
synonym: "neoglycosphingolipids" EXACT [ChEBI:]
is_a: CHEBI:51019
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" EXACT [CBN:]
synonym: "sphingoid bases" EXACT [LIPID MAPS:]
synonym: "sphingoids" EXACT [ChEBI:]
synonym: "sphingoid base" EXACT [CBN:]
xref: LIPID MAPS:LMSP01 "LIPID MAPS class"
is_a: CHEBI:26739

[Term]
id: CHEBI:46966
name: 2-amino-1-hydroxyoctadecan-3-one
def: "A sphingoid that has formula C18H37NO2." []
synonym: "ketodihydrosphingosine" EXACT [ChemIDplus:]
synonym: "2-amino-1-hydroxyoctadecan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-2-amino-3-oxo-octadecane" EXACT [ChemIDplus:]
synonym: "2-amino-1-hydroxy-3-octadecanone" EXACT [ChemIDplus:]
synonym: "3-ketosphinganine" RELATED [ChemIDplus:]
synonym: "C18H37NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(=O)C(N)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBUNOSOGGAARKZ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1874784 "Beilstein Registry Number"
xref: ChemIDplus:16105-69-4 "CAS Registry Number"
is_a: CHEBI:35785

[Term]
id: CHEBI:50933
name: phytosphinganine
synonym: "phytosphinganines" EXACT [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: "N-[(2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]alkanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "DELTA8-phytosphingenine" EXACT [ChEBI:]
synonym: "Delta(8)-phytosphingenines" EXACT [ChEBI:]
synonym: "C19H36NO4R" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC\\C=C\\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:35785

[Term]
id: CHEBI:17761
name: ceramide
alt_id: CHEBI:13954
alt_id: CHEBI:7242
alt_id: CHEBI:12487
alt_id: CHEBI:23074
def: "Any member of the family of lipids that is composed of sphingosine linked to a fatty acid. Ceramides are a major component of cell membranes, where they can act as signalling molecules." []
synonym: "ceramides" EXACT [ChEBI:]
synonym: "N-acylated sphingoid" EXACT [CBN:]
synonym: "ceramide" EXACT [UniProt:]
synonym: "Cer" RELATED [CBN:]
synonym: "N-Acylsphingosine" RELATED [KEGG COMPOUND:]
synonym: "Ceramide" EXACT [KEGG COMPOUND:]
synonym: "N-acylsphingosine" RELATED [ChEBI:]
synonym: "C19H36NO3R" RELATED FORMULA [KEGG COMPOUND:]
xref: LIPID MAPS:LMSP02 "LIPID MAPS class"
xref: KEGG COMPOUND:C00195 "KEGG COMPOUND"
is_a: CHEBI:26739

[Term]
id: CHEBI:35341
name: steroid
alt_id: CHEBI:9263
alt_id: CHEBI:26768
alt_id: CHEBI:13687
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: "Steroid" EXACT [KEGG COMPOUND:]
synonym: "steroids" EXACT IUPAC_NAME [IUPAC:]
synonym: "a steroid" EXACT [UniProt:]
xref: KEGG COMPOUND:C00377 "KEGG COMPOUND"
is_a: CHEBI:18059

[Term]
id: CHEBI:35508
name: steroid fundamental parent
synonym: "steroid fundamental parents" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZLYKIGBANMMBK-FZFXZXLVBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020000 "LIPID MAPS instance"
xref: Beilstein:5247532 "Beilstein Registry Number"
xref: ChemIDplus:24887-75-0 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZLYKIGBANMMBK-UGCZWRCOBP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020056 "LIPID MAPS instance"
xref: Beilstein:2043119 "Beilstein Registry Number"
xref: ChemIDplus:438-22-2 "CAS Registry Number"
xref: KEGG COMPOUND:438-22-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01554 "KEGG COMPOUND"
is_a: CHEBI:35509

[Term]
id: CHEBI:16032
name: androsterone
alt_id: CHEBI:13832
alt_id: CHEBI:2714
alt_id: CHEBI:20235
alt_id: CHEBI:237183
def: "An androstane-based steroid having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. Androsterone is made in the liver from the metabolism of testosterone." []
synonym: "Androkinine" EXACT [NIST Chemistry WebBook:]
synonym: "Androtine" EXACT [NIST Chemistry WebBook:]
synonym: "3alpha-hydroxyetioallocholan-17-one" EXACT [NIST Chemistry WebBook:]
synonym: "5alpha-androstane-3alpha-ol-17-one" EXACT [NIST Chemistry WebBook:]
synonym: "cis-androsterone" EXACT [NIST Chemistry WebBook:]
synonym: "5alpha-androsterone" EXACT [NIST Chemistry WebBook:]
synonym: "3-epihydroxyetioallocholan-17-one" EXACT [ChemIDplus:]
synonym: "3alpha-hydroxy-5alpha-androstan-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5alpha)-3-hydroxyandrostan-17-one" EXACT [NIST Chemistry WebBook:]
synonym: "androsterone" EXACT [UniProt:]
synonym: "3alpha-Hydroxy-5alpha-androstan-17-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGXBDMJGAMFCBF-HLUDHZFRBO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10438974 "PubMed citation"
xref: Gmelin:700649 "Gmelin Registry Number"
xref: ChemIDplus:2217626 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020001 "LIPID MAPS instance"
xref: ChemIDplus:53-41-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00523 "KEGG COMPOUND"
xref: KEGG COMPOUND:53-41-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:53-41-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:36835
is_a: CHEBI:19168
is_a: CHEBI:50113

[Term]
id: CHEBI:16330
name: 17beta-hydroxy-5alpha-androstan-3-one
alt_id: CHEBI:134933
alt_id: CHEBI:19175
alt_id: CHEBI:11342
alt_id: CHEBI:11341
alt_id: CHEBI:41876
alt_id: CHEBI:793
def: "An androgen that has formula C19H30O2." []
synonym: "androstanolona" EXACT INN [ChemIDplus:]
synonym: "Dihydrotestosteron" EXACT [ChEBI:]
synonym: "androstanolonum" EXACT INN [ChemIDplus:]
synonym: "dihydrotestosterone" EXACT [ChEBI:]
synonym: "Stanolone" EXACT [NIST Chemistry WebBook:]
synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "androstanolone" EXACT INN [ChemIDplus:]
synonym: "5alpha-dihydrotestosterone" EXACT [ChEBI:]
synonym: "17beta-hydroxy-5alpha-androstan-3-one" EXACT [ChEBI:]
synonym: "17beta-hydroxyandrostan-3-one" EXACT [ChEBI:]
synonym: "DIHYDROTESTOSTERONE" EXACT [MSDchem:]
synonym: "17beta-Hydroxyandrostan-3-one" EXACT [KEGG COMPOUND:]
synonym: "Androstanolone" EXACT [KEGG COMPOUND:]
synonym: "17beta-Hydroxy-5alpha-androstan-3-one" EXACT [KEGG COMPOUND:]
synonym: "5alpha-Dihydrotestosterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVKAWKQGWWIWPM-ABEVXSGRBZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020042 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:521-18-6 "CAS Registry Number"
xref: ChemIDplus:521-18-6 "CAS Registry Number"
xref: MSDchem:DHT "MSDchem"
xref: KEGG COMPOUND:521-18-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03917 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:35343
is_a: CHEBI:47788
is_a: CHEBI:50113

[Term]
id: CHEBI:5062
name: finasteride
alt_id: CHEBI:133679
def: "An aza-steroid that has formula C23H36N2O2." []
synonym: "finasteride" RELATED INN [KEGG DRUG:]
synonym: "(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide" EXACT [ChemIDplus:]
synonym: "finasteridum" EXACT INN [DrugBank:]
synonym: "N-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "finasterida" EXACT INN [DrugBank:]
synonym: "C23H36N2O2" RELATED FORMULA [KEGG DRUG:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBEPLOCGEIEOCV-AUQDNANGDY" EXACT InChIKey [ChEBI:]
xref: Patent:EP155096 "Patent"
xref: Patent:US4760071 "Patent"
xref: Beilstein:4269024 "Beilstein Registry Number"
xref: KEGG DRUG:D00321 "KEGG DRUG"
xref: DrugBank:DB01216 "DrugBank"
xref: KEGG DRUG:98319-26-7 "CAS Registry Number"
xref: ChemIDplus:98319-26-7 "CAS Registry Number"
is_a: CHEBI:35726
relationship: has_role CHEBI:35497
relationship: has_parent_hydride CHEBI:28859
is_a: CHEBI:47788
relationship: has_role CHEBI:50781

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZLYKIGBANMMBK-DYKIIFRCBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2500892 "Beilstein Registry Number"
is_a: CHEBI:35509

[Term]
id: CHEBI:28195
name: 3alpha-hydroxy-5beta-androstan-17-one
alt_id: CHEBI:40622
alt_id: CHEBI:20236
alt_id: CHEBI:11904
alt_id: CHEBI:1710
alt_id: CHEBI:237712
def: "A 17-oxo steroid that has formula C19H30O2." []
synonym: "5beta-androstan-3alpha-ol-17-one" EXACT [NIST Chemistry WebBook:]
synonym: "3alpha-hydroxy-5beta-androstan-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-etiocholanolone" EXACT [NIST Chemistry WebBook:]
synonym: "5-isoandrosterone" EXACT [ChemIDplus:]
synonym: "5beta-androsterone" EXACT [NIST Chemistry WebBook:]
synonym: "(3alpha,5beta)-3-hydroxyandrostan-17-one" EXACT [NIST Chemistry WebBook:]
synonym: "Etiocholanolone" EXACT [ChemIDplus:]
synonym: "AETIOCHOLANOLONE" EXACT [MSDchem:]
synonym: "3alpha-hydroxy-5beta-androstane-17-one" EXACT [UniProt:]
synonym: "3alpha-Hydroxyetiocholan-17-one" EXACT [KEGG COMPOUND:]
synonym: "3alpha-Hydroxy-5beta-androstan-17-one" EXACT [KEGG COMPOUND:]
synonym: "Etiocholan-3alpha-ol-17-one" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGXBDMJGAMFCBF-BNSUEQOYBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53-42-9 "CAS Registry Number"
xref: Beilstein:2217625 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020001 "LIPID MAPS instance"
xref: LIPID MAPS:LMST02020059 "LIPID MAPS instance"
xref: MSDchem:AE2 "MSDchem"
xref: NIST Chemistry WebBook:53-42-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04373 "KEGG COMPOUND"
xref: KEGG COMPOUND:53-42-9 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:20659
is_a: CHEBI:36835
is_a: CHEBI:19168

[Term]
id: CHEBI:37925
name: androst-16-ene
synonym: "androst-16-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-Androstene" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXQOQNROJJFYCJ-FZFXZXLVBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16506-82-4 "CAS Registry Number"
xref: Beilstein:2262965 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35509

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXQOQNROJJFYCJ-UGCZWRCOBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2557906 "Beilstein Registry Number"
is_a: CHEBI:37925

[Term]
id: CHEBI:40933
name: 5alpha-androst-16-en-3alpha-ol
alt_id: CHEBI:337313
alt_id: CHEBI:40924
alt_id: CHEBI:37895
def: "A 3alpha-sterol that has formula C19H30O." []
synonym: "3alpha-Hydroxyandrost-16-ene" EXACT [ChemIDplus:]
synonym: "(3alpha,5alpha)-Androst-16-en-3-ol" EXACT [ChemIDplus:]
synonym: "androstenol" EXACT [ChEBI:]
synonym: "5alpha-androst-16-en-3alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androst-16-en-3alpha-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRVXMNNRSSQZJP-PHFHYRSDBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1153-51-1 "CAS Registry Number"
xref: LIPID MAPS:LMST02020008 "LIPID MAPS instance"
relationship: has_role CHEBI:26013
relationship: has_parent_hydride CHEBI:37927
is_a: CHEBI:35347

[Term]
id: CHEBI:37894
name: 5alpha-androst-16-en-3-one
def: "A 3-oxo steroid that has formula C19H28O." []
synonym: "androstenone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFVMLYAGWXSTQI-QYXZOKGRBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18339-16-7 "CAS Registry Number"
relationship: has_role CHEBI:26013
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:37927

[Term]
id: CHEBI:50402
name: androstanoid
synonym: "androstanoids" EXACT [ChEBI:]
relationship: has_parent_hydride CHEBI:35509
is_a: CHEBI:35341

[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: "4-Androstene-3,17-dione-19-al" EXACT [ChemIDplus:]
synonym: "19-Oxo-delta(4) androstene-3,17-dione" EXACT [ChemIDplus:]
synonym: "19-Aldoandrostenedione" EXACT [ChemIDplus:]
synonym: "19-Oxoandrostenedione" EXACT [ChemIDplus:]
synonym: "19-Aldehydo-4-androstene-3,17-dione" EXACT [ChemIDplus:]
synonym: "19-Oxoandrostendione" EXACT [KEGG COMPOUND:]
synonym: "19-Oxoandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "19-Keto-delta(4) androstene-3,17-dione" EXACT [ChemIDplus:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRCFMDPVHKVRDJ-BGJMDTOEBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05297 "KEGG COMPOUND"
xref: ChemIDplus:968-49-0 "CAS Registry Number"
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:38149
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: "A 17-oxo steroid that has formula C19H26O3." []
synonym: "7alpha-Hydroxyandrost-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "7alpha-Hydroxyandrostenedione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFWLQMQUJQUZBD-TYHLISGHBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3121416 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020071 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05296 "KEGG COMPOUND"
is_a: CHEBI:36843
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:105285
alt_id: CHEBI:2709
alt_id: CHEBI:40930
alt_id: CHEBI:20322
alt_id: CHEBI:11964
def: "An androgen that has formula C19H26O2." []
synonym: "Delta(4)-androsten-3,17-dione" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(4)-androstene-3,17-dione" EXACT [ChemIDplus:]
synonym: "androst-4-ene-3,17-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androst-4-ene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "Androstenedione" EXACT [KEGG COMPOUND:]
synonym: "4-Androstene-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "4-ANDROSTENE-3-17-DIONE" EXACT [MSDchem:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEMFNILZOJDQLW-QAGGRKNEBJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020007 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:63-05-8 "CAS Registry Number"
xref: Gmelin:961672 "Gmelin Registry Number"
xref: Beilstein:2059239 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00280 "KEGG COMPOUND"
xref: KEGG COMPOUND:63-05-8 "CAS Registry Number"
xref: MSDchem:ASD "MSDchem"
xref: ChemIDplus:63-05-8 "CAS Registry Number"
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50113
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" EXACT [KEGG COMPOUND:]
synonym: "19-hydroxyandrostenedione" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGUHPTGEXRHMQQ-BGJMDTOEBJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020067 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05290 "KEGG COMPOUND"
xref: KEGG COMPOUND:510-64-5 "CAS Registry Number"
is_a: CHEBI:36842
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" EXACT [KEGG COMPOUND:]
synonym: "4-androsten-16alpha-ol-3,17-dione" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSBCZTXGVMMZOT-NBBHSKLNBT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020065 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05140 "KEGG COMPOUND"
xref: KEGG COMPOUND:63-02-5 "CAS Registry Number"
is_a: CHEBI:16799
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:27967
name: 11beta-hydroxyandrost-4-ene-3,17-dione
alt_id: CHEBI:736
alt_id: CHEBI:19132
def: "A 17-oxo steroid 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" EXACT [KEGG COMPOUND:]
synonym: "Androst-4-ene-3,17-dione-11beta-ol" EXACT [KEGG COMPOUND:]
synonym: "11beta-hydroxyandrost-4-ene-3,17-dione" EXACT [ChEBI:]
synonym: "4-androsten-11beta-ol-3,17-dione" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSCUHXPGYUMQEX-KCZNZURUBA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020066 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05284 "KEGG COMPOUND"
xref: KEGG COMPOUND:382-44-5 "CAS Registry Number"
is_a: CHEBI:35346
is_a: CHEBI:47788
is_a: CHEBI:19168
is_a: CHEBI:50402

[Term]
id: CHEBI:17347
name: testosterone
alt_id: CHEBI:127377
alt_id: CHEBI:15214
alt_id: CHEBI:9461
alt_id: CHEBI:45798
alt_id: CHEBI:101335
alt_id: CHEBI:26883
def: "An androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5." []
synonym: "testosteronum" EXACT INN [ChemIDplus:]
synonym: "testosterona" EXACT INN [ChemIDplus:]
synonym: "testosterone" RELATED INN [ChemIDplus:]
synonym: "4-androsten-17beta-ol-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "Androderm" EXACT [ChemIDplus:]
synonym: "Testosteron" EXACT [ChemIDplus:]
synonym: "17beta-hydroxyandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "testosterone" EXACT [UniProt:]
synonym: "Testosterone" EXACT [KEGG COMPOUND:]
synonym: "17beta-Hydroxy-4-androsten-3-one" EXACT [KEGG COMPOUND:]
synonym: "TESTOSTERONE" EXACT [MSDchem:]
synonym: "(8alpha,10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one" EXACT [MSDchem:]
synonym: "17beta-hydroxy-4-androsten-3-one" EXACT [ChEBI:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3653705 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020002 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:58-22-0 "CAS Registry Number"
xref: Beilstein:1915399 "Beilstein Registry Number"
xref: KEGG DRUG:D00075 "KEGG DRUG"
xref: Gmelin:538843 "Gmelin Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: DrugBank:DB00624 "DrugBank"
xref: KEGG COMPOUND:C00535 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-22-0 "CAS Registry Number"
xref: MSDchem:TES "MSDchem"
xref: ChemIDplus:58-22-0 "CAS Registry Number"
is_a: CHEBI:35343
is_a: CHEBI:47788
is_a: CHEBI:50113
is_a: CHEBI:50402

[Term]
id: CHEBI:27436
name: methyltestosterone
alt_id: CHEBI:6892
alt_id: CHEBI:25344
relationship: has_functional_parent CHEBI:17347

[Term]
id: CHEBI:16524
name: testosterone acetate
alt_id: CHEBI:9462
alt_id: CHEBI:26884
alt_id: CHEBI:607918
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" EXACT [NIST Chemistry WebBook:]
synonym: "17beta-acetoxy-Delta(4)-androstan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "17beta-hydroxyandrost-4-en-3-one acetate" EXACT [NIST Chemistry WebBook:]
synonym: "testosterone 17-acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJPZSBANTAQNFN-PXQJOHHUBX" EXACT InChIKey [ChEBI:]
xref: Gmelin:969611 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1045-69-8 "CAS Registry Number"
xref: Beilstein:2062555 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020057 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03027 "KEGG COMPOUND"
xref: KEGG COMPOUND:1045-69-8 "CAS Registry Number"
xref: ChemIDplus:1045-69-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17347
is_a: CHEBI:35915

[Term]
id: CHEBI:29117
name: 6-dehydrotestosterone
synonym: "6-Dehydrotestosterone" EXACT [ChemIDplus:]
synonym: "17beta-hydroxyandrosta-4,6-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,7-didehydrotestosterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMDCOKNNLDEKJB-DYKIIFRCBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2484-30-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17347

[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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLTCTXBDDHSLCS-KOUJMVCDBC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020070 "LIPID MAPS instance"
xref: ChemIDplus:2126-37-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05294 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17347
is_a: CHEBI:36842

[Term]
id: CHEBI:28689
name: 3beta-hydroxyandrost-5-en-17-one
alt_id: CHEBI:249457
alt_id: CHEBI:1723
alt_id: CHEBI:20246
alt_id: CHEBI:11911
alt_id: CHEBI:40738
def: "An androgen that has formula C19H28O2." []
synonym: "Prasterone" EXACT [ChemIDplus:]
synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dehydroisoandrosterone" EXACT [KEGG COMPOUND:]
synonym: "DHEA" EXACT [KEGG COMPOUND:]
synonym: "Dehydroepiandrosterone" EXACT [KEGG COMPOUND:]
synonym: "3beta-Hydroxyandrost-5-en-17-one" EXACT [KEGG COMPOUND:]
synonym: "DHA" EXACT [KEGG COMPOUND:]
synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT [ChEBI:]
synonym: "3beta-hydroxyandrost-5-en-17-one" EXACT [UniProt:]
synonym: "3-BETA-HYDROXY-5-ANDROSTEN-17-ONE" EXACT [MSDchem:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMGSKLZLMKYGDP-USOAJAOKBL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020021 "LIPID MAPS instance"
xref: KEGG COMPOUND:53-43-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01227 "KEGG COMPOUND"
xref: ChemIDplus:53-43-0 "CAS Registry Number"
xref: MSDchem:AND "MSDchem"
is_a: CHEBI:36836
is_a: CHEBI:19168
is_a: CHEBI:50113
is_a: CHEBI:50402

[Term]
id: CHEBI:32148
name: prasterone sodium sulfate
relationship: has_functional_parent CHEBI:28689
is_a: CHEBI:16158

[Term]
id: CHEBI:16814
name: 3beta-hydroxyandrost-5-en-17-one 3-sulfate
alt_id: CHEBI:541942
alt_id: CHEBI:20247
alt_id: CHEBI:11912
alt_id: CHEBI:1724
def: "A steroid sulfate that has formula C19H28O5S." []
synonym: "17-oxoandrost-5-en-3beta-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" EXACT [ChEBI:]
synonym: "3beta-hydroxyandrost-5-en-17-one 3-sulfate" EXACT [UniProt:]
synonym: "3beta-Hydroxyandrost-5-en-17-one 3-sulfate" EXACT [KEGG COMPOUND:]
synonym: "Dehydroepiandrosterone sulfate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZWCKYRVOZZJNM-USHNPXJKDC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05020010 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04555 "KEGG COMPOUND"
is_a: CHEBI:16158

relationship: has_functional_parent CHEBI:28689

[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" EXACT [ChemIDplus:]
synonym: "16alpha-Hydroxydehydroepiandrosterone" EXACT [KEGG COMPOUND:]
synonym: "5-Androstene-3beta,16alpha-diol-17-one" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQIVKFZWLZJXJT-DNKQKWOHBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1232-73-1 "CAS Registry Number"
xref: Beilstein:2625823 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020064 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05139 "KEGG COMPOUND"
xref: KEGG COMPOUND:1232-73-1 "CAS Registry Number"
is_a: CHEBI:36836
is_a: CHEBI:16799
is_a: CHEBI:19168
is_a: CHEBI:50402

[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:2137
alt_id: CHEBI:40140
alt_id: CHEBI:20639
alt_id: CHEBI:12168
def: "An androstane-3,17-dione that has formula C19H28O2." []
synonym: "Androstanedione" EXACT [KEGG COMPOUND:]
synonym: "5alpha-Androstane-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "5alpha-androstane-3,17-dione" EXACT [ChEBI:]
synonym: "5alpha-androstane-3,17-dione" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAJWOBJTTGJROA-WZNAKSSCBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:846-46-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00674 "KEGG COMPOUND"
is_a: CHEBI:22542

[Term]
id: CHEBI:16985
name: 5beta-androstane-3,17-dione
alt_id: CHEBI:20660
alt_id: CHEBI:2145
alt_id: CHEBI:40692
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 [ChEBI:]
synonym: "5beta-Androstane-3,17-dione" EXACT [KEGG COMPOUND:]
synonym: "5beta-androstane-3,17-dione" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAJWOBJTTGJROA-QJISAEMRBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020058 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03772 "KEGG COMPOUND"
xref: KEGG COMPOUND:1229-12-5 "CAS Registry Number"
is_a: CHEBI:22542

[Term]
id: CHEBI:27727
name: androstane-3,17-diol
alt_id: CHEBI:22544
alt_id: CHEBI:2713
alt_id: CHEBI:250056
def: "A 17-hydroxy steroid that has formula C19H32O2." []
synonym: "androstane-3,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androstanediol" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-CAHXEBCQBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:9220448 "Beilstein Registry Number"
xref: ChemIDplus:25126-76-5 "CAS Registry Number"
xref: KEGG COMPOUND:25126-76-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07632 "KEGG COMPOUND"
is_a: CHEBI:36838
is_a: CHEBI:36834
is_a: CHEBI:50402

[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-MFXFBUREBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2559487 "Beilstein Registry Number"
xref: MSDchem:AON "MSDchem"
is_a: CHEBI:27727
is_a: CHEBI:36836
is_a: CHEBI:35342

[Term]
id: CHEBI:18011
name: androstane-3alpha,17beta-diol
alt_id: CHEBI:2711
alt_id: CHEBI:13831
def: "An androstane-3,17-diol that has formula C19H32O2." []
synonym: "androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Androstan-3alpha,17beta-diol" EXACT [KEGG COMPOUND:]
synonym: "androstan-3alpha,17beta-diol" EXACT [UniProt:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-JBDJBKRMBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5262418 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03852 "KEGG COMPOUND"
is_a: CHEBI:27727
is_a: CHEBI:36835
is_a: CHEBI:35343

[Term]
id: CHEBI:36713
name: 5alpha-androstane-3alpha,17beta-diol
alt_id: CHEBI:318595
def: "An androstane-3alpha,17beta-diol that has formula C19H32O2." []
synonym: "hombreol" EXACT [ChemIDplus:]
synonym: "3alpha,17beta-dihydroxy-5alpha-androstane" EXACT [NIST Chemistry WebBook:]
synonym: "5alpha-androstane-3alpha,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5alpha,17beta)-androstane-3,17-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-KHOSGYARBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1852-53-5 "CAS Registry Number"
xref: LIPID MAPS:LMST02020052 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:1852-53-5 "CAS Registry Number"
xref: ChemIDplus:2694353 "Beilstein Registry Number"
is_a: CHEBI:18011

[Term]
id: CHEBI:36714
name: 5beta-androstane-3alpha,17beta-diol
alt_id: CHEBI:542366
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" EXACT [NIST Chemistry WebBook:]
synonym: "3alpha,17beta-dihydroxyetiocholane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-GCXXXECGBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2559485 "Beilstein Registry Number"
xref: ChemIDplus:1851-23-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:1851-23-6 "CAS Registry Number"
is_a: CHEBI:18011

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-VXZRPZIYBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2559486 "Beilstein Registry Number"
xref: ChemIDplus:6038-31-9 "CAS Registry Number"
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:237900
alt_id: CHEBI:40768
alt_id: CHEBI:12167
alt_id: CHEBI:20637
alt_id: CHEBI:31138
def: "An androstane-3,17-diol that has formula C19H32O2." []
synonym: "(3beta,5alpha,17beta)-androstane-3,17-diol" EXACT [NIST Chemistry WebBook:]
synonym: "5alpha-androstane-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,17beta-dihydroxy-5alpha-androstane" EXACT [NIST Chemistry WebBook:]
synonym: "5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL" EXACT [MSDchem:]
synonym: "5alpha-androstan-3beta,17beta-diol" EXACT [UniProt:]
synonym: "5alpha-Androstan-3beta,17beta-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMYJHIOYJEBSB-YSZCXEEOBK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020053 "LIPID MAPS instance"
xref: ChemIDplus:571-20-0 "CAS Registry Number"
xref: ChemIDplus:2559488 "Beilstein Registry Number"
xref: MSDchem:AOM "MSDchem"
xref: NIST Chemistry WebBook:571-20-0 "CAS Registry Number"
xref: KEGG COMPOUND:571-20-0 "CAS Registry Number"
xref: KEGG COMPOUND:C12525 "KEGG COMPOUND"
is_a: CHEBI:36836
is_a: CHEBI:35343
is_a: CHEBI:27727

[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" EXACT [KEGG COMPOUND:]
synonym: "9alpha-Fluoro-17alpha-methyl-5beta-androstane-3alpha,11beta,17-triol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKASGEXHNLDQIB-ZPPBZJDIBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53649-14-2 "CAS Registry Number"
xref: KEGG COMPOUND:53649-14-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14616 "KEGG COMPOUND"
is_a: CHEBI:36835
is_a: CHEBI:35346
is_a: CHEBI:35343
is_a: CHEBI:50402
is_a: CHEBI:37143

[Term]
id: CHEBI:32260
name: trilostane
def: "A 3-hydroxy steroid that has formula C20H27NO3." []
synonym: "trilostano" EXACT INN [ChemIDplus:]
synonym: "trilostanum" EXACT 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@]5(C)[C@@H](O)CC[C@@]25[H])C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVJXBPDAXMEYOA-CXANFOAXBX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01180 "KEGG DRUG"
xref: KEGG COMPOUND:13647-35-3 "CAS Registry Number"
xref: DrugBank:DB01108 "DrugBank"
xref: Patent:US3296255 "Patent"
xref: KEGG DRUG:13647-35-3 "CAS Registry Number"
is_a: CHEBI:36834
is_a: CHEBI:35343
is_a: CHEBI:50402
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50691
relationship: has_role CHEBI:50788

[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@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)OCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPZVAYHNBBHPTO-MXRBDKCIBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:129260-79-3 "CAS Registry Number"
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:50402
relationship: has_role CHEBI:35679

[Term]
id: CHEBI:2710
name: androst-5-ene-3beta,17beta-diol
alt_id: CHEBI:280617
alt_id: CHEBI:142644
def: "An androst-5-ene-based steroid with hydroxy substituents at the 3beta- and 17beta-positions." []
synonym: "3beta,17beta-Dihydroxy-5-androstene" EXACT [KEGG COMPOUND:]
synonym: "(3beta,17beta)-androst-5-ene-3,17-diol" EXACT [ChemIDplus:]
synonym: "androst-5-enediol" EXACT [ChemIDplus:]
synonym: "hermaphrodiol" EXACT [ChemIDplus:]
synonym: "Androstenediol" EXACT [KEGG COMPOUND:]
synonym: "3beta,17beta-Dihydroxyandrost-5-ene" EXACT [KEGG COMPOUND:]
synonym: "Androst-5-ene-3beta,17beta-diol" EXACT [KEGG COMPOUND:]
synonym: "androst-5-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H30O2" 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](O)CC[C@@]21[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QADHLRWLCPCEKT-LOVVWNRFBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020005 "LIPID MAPS instance"
xref: KEGG COMPOUND:521-17-5 "CAS Registry Number"
xref: ChemIDplus:521-17-5 "CAS Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: KEGG COMPOUND:C04295 "KEGG COMPOUND"
is_a: CHEBI:50113
is_a: CHEBI:36836
is_a: CHEBI:35343
relationship: has_parent_hydride CHEBI:35509

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-ADGVWNIHBL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01040001 "LIPID MAPS instance"
xref: LIPID MAPS:LMST01030000 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-WTPIMUJOBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:511-20-6 "CAS Registry Number"
xref: Beilstein:3203417 "Beilstein Registry Number"
is_a: CHEBI:35512

[Term]
id: CHEBI:20651
name: 5alpha-ergosta-7,22-dien-3beta-ol
alt_id: CHEBI:604438
def: "A 3beta-sterol that has formula C28H46O." []
synonym: "(3beta,5a,22E)-Ergosta-7,22-dien-3-ol" EXACT [ChemIDplus:]
synonym: "5alpha-ergosta-7,22-diene-3beta-diol" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOXPZVASXWSKKU-UEIWAABPBB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030094 "LIPID MAPS instance"
xref: Beilstein:3218631 "Beilstein Registry Number"
xref: ChemIDplus:2465-11-4 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "Obtusifoliol" EXACT [KEGG COMPOUND:]
synonym: "4alpha,14alpha-Dimethyl-5alpha-ergosta-8,24(28)-dien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "obtusifoliol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMNYKQIDRZNIKT-YLANKJTKBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01943 "KEGG COMPOUND"
xref: KEGG COMPOUND:16910-32-0 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:20652
is_a: CHEBI:35348

[Term]
id: CHEBI:16653
name: cycloeucalenol
alt_id: CHEBI:479133
alt_id: CHEBI:4000
alt_id: CHEBI:14046
alt_id: CHEBI:23458
def: "A pentacyclic triterpenoid 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: "cycloeucalenol" EXACT [UniProt:]
synonym: "3beta,4alpha,5alpha-4,14-dimethyl-9,19-cycloergost-24(28)-en-3-ol" EXACT [ChEBI:]
synonym: "cycloleucalenol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUNLTIZKNQDZEI-PGFZVWMDBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:469-39-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02141 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:20652
is_a: CHEBI:35348
is_a: CHEBI:25872
is_a: CHEBI:26125

[Term]
id: CHEBI:17938
name: 5alpha-ergosta-7,22-diene-3beta,5-diol
alt_id: CHEBI:2143
alt_id: CHEBI:12174
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: "5alpha-ergosta-7,22-diene-3beta,5-diol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKCUYJKFHVZXJO-AWKCEKCTBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04416 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:20652
is_a: CHEBI:35348
is_a: CHEBI:38194

[Term]
id: CHEBI:30109
name: 4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol
alt_id: CHEBI:1946
alt_id: CHEBI:12051
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: "4alpha-methyl-5alpha-ergosta-8,14,24(28)-trien-3beta-ol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVLBKUGCPSKMRU-CGVTXHSDBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11508 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "ergosta-5,7,22,24(24(1))-tetraen-3beta-ol" EXACT [UniProt:]
synonym: "Ergosta-5,7,22,24(241)-tetraen-3beta-ol" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQFQJKZSFOZDJY-CVGLIYDEBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2397531 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05440 "KEGG COMPOUND"
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:20652

[Term]
id: CHEBI:23929
name: episterol
def: "A 9xi-episterol that has formula C28H46O." []
synonym: "(3beta,5alpha)-ergosta-7,24(28)-dien-3-ol" EXACT [ChemIDplus:]
synonym: "5alpha-ergosta-7,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ergosta-7,24(28)-dien-3-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTCAEOLDEYPGGE-JVAZTMFWBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2421473 "Beilstein Registry Number"
xref: ChemIDplus:474-68-0 "CAS Registry Number"
xref: LIPID MAPS:LMST01030115 "LIPID MAPS instance"
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
relationship: has_functional_parent CHEBI:23929

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXTXUXMQBSJEQW-PIJZSGCZBS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:23929
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYZHHZICOBPDNN-ADJCQIKLBC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52393
relationship: has_functional_parent CHEBI:23929

[Term]
id: CHEBI:52361
name: fecosterol
def: "A 3beta-sterol that has formula C28H46O." []
synonym: "delta-8(24),28-Ergostadienol" EXACT [ChemIDplus:]
synonym: "24-methylene-cholest-8-en-3beta-ol" EXACT [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=1/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-QKPORZECBD" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:516-86-9 "CAS Registry Number"
xref: Beilstein:3220148 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01030095 "LIPID MAPS instance"
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:20652

[Term]
id: CHEBI:52321
name: fecosterol ester
synonym: "fecosterol esters" EXACT [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([*])=C" EXACT SMILES [ChEBI:]
is_a: CHEBI:35915
relationship: has_functional_parent CHEBI:52361

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMMVQRABXKLEQV-ASZKISFMBJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXMWPGVHCCYQEO-JKUHGSQXBU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEPNVCGPJXYABB-LOIOQLKMBD" EXACT InChIKey [ChEBI:]
xref: ChEBI:LMST01030135 "LIPID MAPS instance"
xref: Beilstein:5128637 "Beilstein Registry Number"
is_a: CHEBI:35348
relationship: has_functional_parent CHEBI:20652

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-XRWQUZPPBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3203418 "Beilstein Registry Number"
is_a: CHEBI:35512

[Term]
id: CHEBI:50403
name: ergostanoid
synonym: "ergostanoids" EXACT [CBN:]
relationship: has_parent_hydride CHEBI:35512
is_a: CHEBI:35341

[Term]
id: CHEBI:16933
name: ergosterol
alt_id: CHEBI:14214
alt_id: CHEBI:42264
alt_id: CHEBI:4825
alt_id: CHEBI:23942
def: "An ergostanoid that has formula C28H44O." []
synonym: "(22E)-ergosta-5,7,22-trien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol" EXACT [JCBN:]
synonym: "ergosterol" EXACT [UniProt:]
synonym: "ERGOSTEROL" EXACT [MSDchem:]
synonym: "Ergosterol" EXACT [KEGG COMPOUND:]
synonym: "Provitamin D2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNVPQKQSNYMLRS-APGDWVJJBI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030093 "LIPID MAPS instance"
xref: ChemIDplus:57-87-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:57-87-4 "CAS Registry Number"
xref: MSDchem:ERG "MSDchem"
xref: KEGG COMPOUND:C01694 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-87-4 "CAS Registry Number"
xref: Beilstein:2338604 "Beilstein Registry Number"
is_a: CHEBI:35348
is_a: CHEBI:50403
is_a: CHEBI:26125

[Term]
id: CHEBI:52320
name: ergosterol ester
synonym: "ergosterol esters" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:35915
relationship: has_functional_parent CHEBI:16933

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVZNLLXLOKRQPH-NZIRWOIABW" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNMORHVGYFUEDW-CPYZXPJNBA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52320

[Term]
id: CHEBI:19809
name: 24-epicampesterol
alt_id: CHEBI:614241
def: "An ergostanoid that has formula C28H48O." []
synonym: "ergost-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "22,23-dihydrobrassicasterol" EXACT [ChemIDplus:]
synonym: "(3beta)-ergost-5-en-3-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGNBVLSWZMBQTH-ZRUUVFCLBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4651-51-8 "CAS Registry Number"
xref: LIPID MAPS:LMST01030096 "LIPID MAPS instance"
xref: Beilstein:3216974 "Beilstein Registry Number"
is_a: CHEBI:35348
is_a: CHEBI:26125
is_a: CHEBI:50403

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIIAYQZJNBULGD-LDHZKLTIBN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14982-53-7 "CAS Registry Number"
xref: LIPID MAPS:LMST01010000 "LIPID MAPS instance"
xref: Beilstein:5334741 "Beilstein Registry Number"
xref: ChemIDplus:14982-53-7 "CAS Registry Number"
is_a: CHEBI:35508

[Term]
id: CHEBI:35515
name: 5alpha-cholestane
def: "A cholestane that has formula C27H48." []
synonym: "alpha-cholestane" EXACT [NIST Chemistry WebBook:]
synonym: "(5alpha)-cholestane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIIAYQZJNBULGD-XWLABEFZBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2051806 "Beilstein Registry Number"
xref: ChemIDplus:481-21-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:481-21-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APXXTQNUGVCUBV-VPANYUCPBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3209683 "Beilstein Registry Number"
is_a: CHEBI:23178
relationship: has_parent_hydride CHEBI:35515

[Term]
id: CHEBI:16455
name: 4,4-dimethyl-5alpha-cholest-7-en-3beta-ol
alt_id: CHEBI:11919
alt_id: CHEBI:1742
alt_id: CHEBI:20266
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 [UniProt:]
synonym: "4,4-Dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "4,4-dimethyl-5alpha-cholest-7-en-3beta-ol" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVNXFLZMQCAWCP-RCTKLBHEBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04530 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35865
is_a: CHEBI:35348

[Term]
id: CHEBI:15717
name: 4beta-(hydroxymethyl)-4alpha-methyl-5alpha-cholest-7-en-3beta-ol
alt_id: CHEBI:1950
alt_id: CHEBI:12052
alt_id: CHEBI:20486
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-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "4beta-hydroxymethyl-4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT [UniProt:]
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" EXACT [ChEBI:]
synonym: "C29H50O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C29H50O2" RELATED FORMULA [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWEXIFLNCXYYAA-QQHSWTODBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04814 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35865
is_a: CHEBI:36836

[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" EXACT [ChemIDplus:]
synonym: "4alpha-methyl-5alpha-cholest-7-en-3beta-ol" EXACT [UniProt:]
synonym: "4alpha-Methyl-5alpha-cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Lophenol" EXACT [KEGG COMPOUND:]
synonym: "4-Methylcholest-7-en-3-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMYZQUNLYGJIHI-SPONXPENBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010094 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08825 "KEGG COMPOUND"
xref: KEGG COMPOUND:481-25-4 "CAS Registry Number"
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:35865

[Term]
id: CHEBI:16286
name: 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde
alt_id: CHEBI:1718
alt_id: CHEBI:11907
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: "3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCOOTBJPHHNRCV-AQTSNUJDBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11509 "KEGG COMPOUND"
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:35865

[Term]
id: CHEBI:27634
name: 5,6beta-epoxy-5alpha-cholestane
alt_id: CHEBI:2004
alt_id: CHEBI:20517
relationship: has_parent_hydride CHEBI:35515

[Term]
id: CHEBI:17762
name: 5alpha-cholestan-3-one
alt_id: CHEBI:206726
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PESKGJQREUXSRR-UXIWKSIVBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:566-88-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03238 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:47788

[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: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" EXACT [ChemIDplus:]
synonym: "3beta,5alpha,6beta-Trihydroxycholestane" EXACT [ChemIDplus:]
synonym: "Cholestane-3beta-5alpha,6beta-triol" EXACT [KEGG COMPOUND:]
synonym: "3beta,5alpha,6beta-Cholestanetriol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMMFNKXZULYSOQ-RUXQDQFYBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2221527 "Beilstein Registry Number"
xref: ChemIDplus:1253-84-5 "CAS Registry Number"
xref: LIPID MAPS:LMST01010052 "LIPID MAPS instance"
xref: KEGG COMPOUND:1253-84-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05425 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "Cholesterol-5alpha,6beta-epoxide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRYIJAGAEJZDBO-RUXQDQFYBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05419 "KEGG COMPOUND"
xref: KEGG COMPOUND:114246-94-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:36836
is_a: CHEBI:32955

[Term]
id: CHEBI:16290
name: 5alpha-cholesta-7,24-dien-3beta-ol
alt_id: CHEBI:2140
alt_id: CHEBI:23183
alt_id: CHEBI:12171
def: "A 3beta-sterol that has formula C27H44O." []
synonym: "(3beta,5alpha)-cholesta-7,24-dien-3-ol" EXACT [ChemIDplus:]
synonym: "cholesta-7,24-dien-3-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKEPPDGGTSZLBL-SKCNUYALBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:651-54-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05439 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:35348

[Term]
id: CHEBI:18252
name: zymosterol
alt_id: CHEBI:10131
alt_id: CHEBI:12172
alt_id: CHEBI:27370
alt_id: CHEBI:20646
def: "A 3beta-sterol that has formula C27H44O." []
synonym: "5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "zymostrol" EXACT [IUBMB:]
synonym: "Zymosterol" EXACT [KEGG COMPOUND:]
synonym: "delta8,24-Cholestadien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "5alpha-Cholesta-8,24-dien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "5alpha-cholesta-8,24-dien-3beta-ol" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGSJXLIKVBJVRY-XTGBIJOFBJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010066 "LIPID MAPS instance"
xref: KEGG COMPOUND:128-33-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05437 "KEGG COMPOUND"
xref: ChemIDplus:128-33-6 "CAS Registry Number"
xref: Beilstein:2568614 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOUJWBXBKVVHCJ-YIJYGBTNBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05103 "KEGG COMPOUND"
xref: Beilstein:2479857 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18252
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYWAIWDQTCHPTH-DWBXWSGEDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35348
relationship: has_functional_parent CHEBI:18252

[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" EXACT [ChEBI:]
synonym: "4-methyl-5alpha-cholesta-8,24-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Keto-4-methylzymosterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBPZYKHQDWKORQ-MWEYQPREBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15816 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18252
is_a: CHEBI:47788

[Term]
id: CHEBI:52322
name: zymosterol ester
synonym: "zymosterol esters" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:35915
relationship: has_functional_parent CHEBI:18252

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQDRGTMESOOVKB-LBIJMCEOBU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKBOCYGCMVZAEZ-MMBTXPDKBY" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORZKEIGPXNMCHC-BZBPNLPVBA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15734
relationship: has_functional_parent CHEBI:18252

[Term]
id: CHEBI:16495
name: 4alpha-methyl-5alpha-cholest-7-en-3-one
alt_id: CHEBI:1947
alt_id: CHEBI:12049
alt_id: CHEBI:20487
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 [KEGG COMPOUND:]
synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT [UniProt:]
synonym: "4alpha-methyl-5alpha-cholest-7-en-3-one" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWKGVPXWOHLTSL-LIUJFMQABO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04453 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:47788

[Term]
id: CHEBI:49305
name: 5,6alpha-epoxy-5alpha-cholestan-3beta-ol
alt_id: CHEBI:601263
def: "An oxysterol that has formula C27H46O2." []
synonym: "Cholesterol-5alpha,6alpha-epoxide" EXACT [KEGG COMPOUND:]
synonym: "5,6alpha epoxy-cholesterol" EXACT [LIPID MAPS:]
synonym: "Cholesterol alpha-oxide" EXACT [ChemIDplus:]
synonym: "5-alpha,6-alpha-Epoxycholestanol" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRYIJAGAEJZDBO-ZEQHCUNVBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15992 "KEGG COMPOUND"
xref: ChemIDplus:1250-95-9 "CAS Registry Number"
xref: LIPID MAPS:LMST01010011 "LIPID MAPS instance"
xref: KEGG COMPOUND:1250-95-9 "CAS Registry Number"
xref: Beilstein:89511 "Beilstein Registry Number"
is_a: CHEBI:32955
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:53030

[Term]
id: CHEBI:17813
name: 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol
alt_id: CHEBI:11920
alt_id: CHEBI:1743
alt_id: CHEBI:107702
def: "A 3beta-sterol that has formula C29H46O." []
synonym: "4,4-Dimethylcholesta-8,14,24-trienol" EXACT [ChemIDplus:]
synonym: "4,4-Dimechol-8,14,24-trienol" EXACT [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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFQXEZVYNCBVDO-PBJLWWPKBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64284-64-6 "CAS Registry Number"
xref: LIPID MAPS:LMST01010149 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11455 "KEGG COMPOUND"
is_a: CHEBI:35348
relationship: has_parent_hydride CHEBI:35515

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUNLIRXIJAVBNM-ZSBATXSLBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3162033 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35515
is_a: CHEBI:47788

[Term]
id: CHEBI:31542
name: epidihydrocholesterin
def: "A 5alpha-chloestane compound having a 3alpha-hydroxy substituent." []
synonym: "5alpha-Cholestan-3alpha-ol" EXACT [ChemIDplus:]
synonym: "Presteron" EXACT [ChemIDplus:]
synonym: "epi-Cholestanol" EXACT [ChemIDplus:]
synonym: "Epicholestanol" EXACT [KEGG COMPOUND:]
synonym: "(3-alpha,5-alpha)-Cholestan-3-ol" EXACT [ChemIDplus:]
synonym: "3alpha-Hydroxy-5alpha-cholestane" EXACT [ChemIDplus:]
synonym: "Epidihydrocholesterin" EXACT [KEGG COMPOUND:]
synonym: "5alpha-cholestan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Epidehydrocholesterin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYIXCDOBOSTCEI-FBVYSKEZBM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:516-95-0 "CAS Registry Number"
xref: KEGG DRUG:D01527 "KEGG DRUG"
xref: KEGG COMPOUND:C12978 "KEGG COMPOUND"
xref: KEGG COMPOUND:516-95-0 "CAS Registry Number"
xref: KEGG DRUG:516-95-0 "CAS Registry Number"
xref: LIPID MAPS:LMST01010098 "LIPID MAPS instance"
xref: ChemIDplus:516-95-0 "CAS Registry Number"
xref: Beilstein:2055666 "Beilstein Registry Number"
is_a: CHEBI:35347
is_a: CHEBI:35515

[Term]
id: CHEBI:35517
name: 5beta-cholestane
def: "A cholestane that has formula C27H48." []
synonym: "(5beta)-cholestane" EXACT [ChEBI:]
synonym: "pseudocholestane" EXACT [NIST Chemistry WebBook:]
synonym: "5beta-cholestane" EXACT IUPAC_NAME [IUPAC:]
synonym: "coprostane" EXACT [NIST Chemistry WebBook:]
synonym: "beta-cholestane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIIAYQZJNBULGD-CJPSHIORBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010085 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:481-20-9 "CAS Registry Number"
xref: Beilstein:2051807 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APXXTQNUGVCUBV-DMIXWWBTBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:5279695 "Beilstein Registry Number"
is_a: CHEBI:23178
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:28033
name: 5,6beta-epoxy-5beta-cholestane
alt_id: CHEBI:2005
alt_id: CHEBI:20518
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:16074
name: 5beta-cholestan-3-one
alt_id: CHEBI:20665
alt_id: CHEBI:12177
alt_id: CHEBI:2146
alt_id: CHEBI:206809
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 [UniProt:]
synonym: "5beta-Cholestan-3-one" EXACT [KEGG COMPOUND:]
synonym: "Coprostan-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PESKGJQREUXSRR-JDIFZLMIBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03091 "KEGG COMPOUND"
xref: KEGG COMPOUND:601-53-6 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:47788

[Term]
id: CHEBI:16466
name: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
alt_id: CHEBI:11896
alt_id: CHEBI:20218
alt_id: CHEBI:1696
def: "A 26-oxo steroid that has formula C27H46O4." []
synonym: "3,7,12-trihydroxycholestan-26-al" EXACT [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholestan-26-al" EXACT [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 [ChEBI:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USFJGINJGUIFSY-XZULNKEGBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3836-01-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01301 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USFJGINJGUIFSY-IUFSEJPUBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:5620906 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USFJGINJGUIFSY-SFQJQOGLBE" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWGOKHMOJTZGBN-UGMUFZQEBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05445 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36884

[Term]
id: CHEBI:28047
name: 5beta-cholestane-3alpha,7alpha-diol
alt_id: CHEBI:1708
alt_id: CHEBI:20233
def: "A 3alpha-hydroxy steroid that has formula C27H48O2." []
synonym: "Dihydroxycoprostane" EXACT [ChemIDplus:]
synonym: "5beta-cholestane-3alpha,7alpha-diol" EXACT [ChEBI:]
synonym: "5beta-Cholestane-3alpha,7alpha-diol" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-Dihydroxy-5beta-cholestane" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha-dihydroxy-5beta-cholestane" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APYVEUGLZHAHDJ-TVRYRFOIBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030109 "LIPID MAPS instance"
xref: ChemIDplus:3862-26-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05452 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "(3alpha,5beta,7alpha,12alpha)-cholestane-3,7,12,26-tetrol" EXACT [ChemIDplus:]
synonym: "cholestane-3,7,12,27-tetrol" EXACT [ChemIDplus:]
synonym: "cholestane-3,7,12,26-tetrol" EXACT [ChemIDplus:]
synonym: "cholestane-3,7,12,26(27)-tetrol" EXACT [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" EXACT [ChEBI:]
synonym: "3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane" EXACT [KEGG COMPOUND:]
synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol" EXACT [KEGG COMPOUND:]
synonym: "5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJZGNVBLVFOSKJ-XZULNKEGBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:6225599 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04030014 "LIPID MAPS instance"
xref: ChemIDplus:862-53-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05446 "KEGG COMPOUND"
xref: KEGG COMPOUND:862-53-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJZGNVBLVFOSKJ-SFQJQOGLBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6068471 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJZGNVBLVFOSKJ-IUFSEJPUBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3216863 "Beilstein Registry Number"
is_a: CHEBI:17278

[Term]
id: CHEBI:28540
name: 5beta-cholestane-3alpha,7alpha,26-triol
alt_id: CHEBI:1702
alt_id: CHEBI:20226
def: "A 26-hydroxy steroid that has formula C27H48O3." []
synonym: "Cholestane-3,7,26-triol" EXACT [ChemIDplus:]
synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-cholestan-3alpha,7alpha,26-triol" EXACT [ChEBI:]
synonym: "3alpha,7alpha,26-Trihydroxy-5beta-cholestane" EXACT [KEGG COMPOUND:]
synonym: "5beta-Cholestane-3alpha,7alpha,26-triol" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,26-trihydroxy-5beta-cholestane" EXACT [ChEBI:]
synonym: "5beta-cholestane-3alpha,7alpha,26-triol" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQIJRBFRXGIHMI-UGMUFZQEBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030020 "LIPID MAPS instance"
xref: ChemIDplus:15313-69-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05444 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36852
relationship: has_role CHEBI:48887

[Term]
id: CHEBI:28164
name: 5,6beta-epoxy-5beta-cholestan-3beta-ol
alt_id: CHEBI:3662
alt_id: CHEBI:601264
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" EXACT [LIPID MAPS:]
synonym: "(3-beta,5-beta,6-beta)-5,6-Epoxycholestan-3-ol" EXACT [ChemIDplus:]
synonym: "Cholesterol-5beta,6beta-epoxide" EXACT [KEGG COMPOUND:]
synonym: "5beta,6beta-Epoxycholestan-3beta-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRYIJAGAEJZDBO-DTLXENBRBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4025-59-6 "CAS Registry Number"
xref: LIPID MAPS:LMST01010010 "LIPID MAPS instance"
xref: Beilstein:89509 "Beilstein Registry Number"
xref: KEGG COMPOUND:4025-59-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05418 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36836
is_a: CHEBI:53030
is_a: CHEBI:32955

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPEZCKBFRMILAV-JMZLNJERBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00477 "KEGG COMPOUND"
xref: KEGG COMPOUND:3604-87-3 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36859
is_a: CHEBI:36836
is_a: CHEBI:36861
is_a: CHEBI:36863
is_a: CHEBI:36864
is_a: CHEBI:36883
is_a: CHEBI:23897
is_a: CHEBI:23896

[Term]
id: CHEBI:19290
name: 2,22,25-trideoxyecdysone
synonym: "3beta,14-dihydroxy-5beta-cholest-7-en-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3beta,14alpha-Dihydroxy-5beta-cholest-7-en-6-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FADCOUQPHXGWQS-ZCDXYYCTBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39219-57-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16688

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFZGVPBGGOOZPB-SVINYHLRBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:113846-79-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16688
is_a: CHEBI:36888

[Term]
id: CHEBI:19566
name: 2-deoxyecdysone
synonym: "2-Deoxy-alpha-ecdysone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRAPXAGGASWTPU-VQOIUDCIBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:31575-91-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16688

[Term]
id: CHEBI:19793
name: 20,26-dihydroxyecdysone
def: "A 20-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRCGNPRHZQPOOT-FFBSXHGNBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19458-46-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16688
is_a: CHEBI:36852
is_a: CHEBI:36854

[Term]
id: CHEBI:16587
name: 20-hydroxyecdysone
alt_id: CHEBI:19795
alt_id: CHEBI:1292
alt_id: CHEBI:11661
alt_id: CHEBI:49387
alt_id: CHEBI:478219
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" EXACT [ChEBI:]
synonym: "20-Hydroxyecdysone" 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)CCC(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKDFYOWSKOHCCO-YPVLXUMRBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02633 "KEGG COMPOUND"
xref: KEGG COMPOUND:5289-74-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16688
is_a: CHEBI:36854

[Term]
id: CHEBI:19804
name: 22-deoxy-20,21-dihydroxyecdysone
def: "A 21-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICVFXEQYDYKIJU-VOCVGKOUBL" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:16688
is_a: CHEBI:36854
is_a: CHEBI:35344

[Term]
id: CHEBI:19814
name: 25-deoxyecdysone
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHQGPNBMKUXKRM-JUJQDXCZBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22005-50-1 "CAS Registry Number"
xref: Beilstein:7149326 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16688

[Term]
id: CHEBI:17058
name: 3-dehydroecdysone
alt_id: CHEBI:1486
alt_id: CHEBI:19996
alt_id: CHEBI:11780
def: "A 3-oxo steroid that has formula C27H42O6." []
synonym: "(2beta,5beta,22R)-2,14,22,25-tetrahydroxy-cholest-7-ene-3,6-dione" EXACT [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: "3-dehydroecdysone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDSSFVCRVUQMRG-OSCDMYCUBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39750-00-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02513 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16688
is_a: CHEBI:47788

[Term]
id: CHEBI:23895
name: ecdysteroid ester
synonym: "ecdysteroid esters" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:16688
is_a: CHEBI:35915

[Term]
id: CHEBI:23893
name: ecdysone phosphate
synonym: "ecdysone phosphates" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-Deoxy-20-hydroxyecdysone-22-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33-34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZFVYSIMDVDSAY-IDNLZVHADR" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOKIBCRWTSJHIE-RDFMJCQDDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:82183-63-9 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34-35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQMWDPXOYFYYKP-CDAAJXHRDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86577-97-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "3-acetylecdysone 2-phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35-36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYOZIWALDKJCBG-MZIJVLDSDQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYZWBQULDMOHQE-ZPQFWNFQBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:7696623 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLDBEDBIBHZKCM-VNFJJEEABT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8603188 "Beilstein Registry Number"
is_a: CHEBI:26118
relationship: has_functional_parent CHEBI:16688
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZLJYAKQIWKLJN-GZOLVMJQBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8602077 "Beilstein Registry Number"
is_a: CHEBI:26118
relationship: has_functional_parent CHEBI:16688
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLDBEDBIBHZKCM-RPVATTIGBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:8603187 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16688
is_a: CHEBI:36852
is_a: CHEBI:36854
is_a: CHEBI:19129
is_a: CHEBI:26118

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWOOALPDOJHOPO-YREUSXKVBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05451 "KEGG COMPOUND"
xref: LIPID MAPS:LMST04030112 "LIPID MAPS instance"
xref: Beilstein:3159830 "Beilstein Registry Number"
xref: Beilstein:2300476 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHVQPBXBALLUDF-QORHGLQKBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3163548 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04030113 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05453 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:47788
is_a: CHEBI:36843
is_a: CHEBI:36846

[Term]
id: CHEBI:16496
name: 5beta-cholestane-3alpha,7alpha,12alpha-triol
alt_id: CHEBI:20667
alt_id: CHEBI:1697
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" EXACT [ChEBI:]
synonym: "3alpha,7alpha,12alpha-Trihydroxycoprostane" EXACT [KEGG COMPOUND:]
synonym: "3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane" EXACT [KEGG COMPOUND:]
synonym: "5beta-Cholestane-3alpha,7alpha,12alpha-triol" EXACT [KEGG COMPOUND:]
synonym: "5beta-cholestane-3alpha,7alpha,12alpha-triol" EXACT [UniProt:]
synonym: "3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIVQQZVHIVNQFH-XJZYBRFWBP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030035 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05454 "KEGG COMPOUND"
xref: KEGG COMPOUND:547-96-6 "CAS Registry Number"
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
relationship: has_parent_hydride CHEBI:35517

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNMALBXXJSWZQY-JKUZLEDPBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:6229965 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04030041 "LIPID MAPS instance"
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: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" EXACT [LIPID MAPS:]
synonym: "5beta-Cyprinolsulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAOLEMQCYWHOJQ-FQOKNXKXDD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST05020004 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05468 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37913
is_a: CHEBI:16158

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGKQZAUZOBFLBY-YUOMIZQABM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDKSIHRRZLCAGD-RESWAWEDBC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030022 "LIPID MAPS instance"
relationship: has_parent_hydride CHEBI:35517
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OESDJUYDQFBVDE-DEPJWOTIBH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOMPIYLJQFTRGI-HTIJMCESBK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030034 "LIPID MAPS instance"
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOHAQNVGTABZFS-ZUMVMERMBU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030023 "LIPID MAPS instance"
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:36852
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDUNLMLXJUYQIN-ZUMVMERMBQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:36884
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXGWUGDCIVSGLK-QOXJXTBWBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36852
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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" EXACT [ChemIDplus:]
synonym: "5beta-cholestan-7alpha,12alpha,26-triol-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCVRZTRGVBWBPR-SSGCBCEYBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5624655 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04030100 "LIPID MAPS instance"
xref: ChemIDplus:78094-12-9 "CAS Registry Number"
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36852
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:35517
relationship: has_role CHEBI:48887

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIPHJTHZUWDJIK-JPLAUYQNBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6785-34-8 "CAS Registry Number"
xref: KEGG COMPOUND:C16260 "KEGG COMPOUND"
xref: Beilstein:5451487 "Beilstein Registry Number"
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: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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKUSPYUETNXNRO-ODBZGMNZDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16261 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:50106
is_a: CHEBI:16158


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPKBPCHJXMSTOE-OYYINRPOBU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030018 "LIPID MAPS instance"
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:36852
relationship: has_role CHEBI:48887
relationship: has_parent_hydride CHEBI:35517

[Term]
id: CHEBI:50401
name: cholestanoid
synonym: "cholestanoids" EXACT [ChEBI:]
is_a: CHEBI:35341
relationship: has_parent_hydride CHEBI:35516

[Term]
id: CHEBI:1294
name: (20R,22R)-20,22-dihydroxycholesterol
def: "A 22-hydroxy steroid 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" EXACT [KEGG COMPOUND:]
synonym: "(22R)-20alpha,22-Dihydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "20,22-Dihydroxycholesterol" EXACT [ChemIDplus:]
synonym: "20alpha,22R-Dihydroxycholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISBSSBGEYIBVTO-TYKWNDPBBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05501 "KEGG COMPOUND"
xref: Beilstein:2339391 "Beilstein Registry Number"
xref: ChemIDplus:596-94-1 "CAS Registry Number"
is_a: CHEBI:36854
is_a: CHEBI:36863
is_a: CHEBI:35348
is_a: CHEBI:50401
is_a: CHEBI:53030

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOODKECARRKLJJ-DIJRFRLPBV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36852
is_a: CHEBI:47788
relationship: has_role CHEBI:48887
is_a: CHEBI:50401

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVJVJJWIEXCECB-GWUAJDSIBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6347657 "Beilstein Registry Number"
is_a: CHEBI:36843
is_a: CHEBI:36852
is_a: CHEBI:47788
relationship: has_role CHEBI:48887
is_a: CHEBI:50401

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFFHZNXDGBQZCO-XGEBBOSUBP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36865
is_a: CHEBI:47788
relationship: has_role CHEBI:48887
is_a: CHEBI:50401

[Term]
id: CHEBI:17737
name: desmosterol
alt_id: CHEBI:14130
alt_id: CHEBI:4451
alt_id: CHEBI:604283
alt_id: CHEBI:23646
def: "A cholestanoid that has formula C27H44O." []
synonym: "3beta-cholesta-5,24-dien-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "cholesta-5,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "desmosterol" EXACT [UniProt:]
synonym: "Cholesta-5,24-dien-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "24-Dehydrocholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVSXSVCZWQODGV-DPAQBDIFBV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:313-04-2 "CAS Registry Number"
xref: LIPID MAPS:LMST01010016 "LIPID MAPS instance"
xref: KEGG COMPOUND:313-04-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01802 "KEGG COMPOUND"
xref: ChemIDplus:313-04-2 "CAS Registry Number"
is_a: CHEBI:35348
is_a: CHEBI:50401

[Term]
id: CHEBI:27910
name: 7-dehydrodesmosterol
alt_id: CHEBI:2257
alt_id: CHEBI:20788
synonym: "(3beta)-cholesta-5,7,24-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cholesta-5,7,24-trien-3beta-ol" EXACT [ChemIDplus:]
synonym: "24-dehydroprovitamin D3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUSSPKPUXDSHNC-DDPQNLDTBA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010121 "LIPID MAPS instance"
xref: Beilstein:2569831 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05107 "KEGG COMPOUND"
xref: ChemIDplus:1715-86-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17737

[Term]
id: CHEBI:16113
name: cholesterol
alt_id: CHEBI:41564
alt_id: CHEBI:282921
alt_id: CHEBI:13982
alt_id: CHEBI:23204
alt_id: CHEBI:3659
def: "A cholestanoid that has formula C27H46O." []
synonym: "cholest-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholesterin" EXACT [NIST Chemistry WebBook:]
synonym: "CHOLESTEROL" EXACT [MSDchem:]
synonym: "Cholesterol" EXACT [KEGG COMPOUND:]
synonym: "Cholest-5-en-3beta-ol" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVYWMOMLDIMFJA-DPAQBDIFBB" EXACT InChIKey [ChEBI:]
xref: Gmelin:550297 "Gmelin Registry Number"
xref: Beilstein:2060565 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:57-88-5 "CAS Registry Number"
xref: ChemIDplus:57-88-5 "CAS Registry Number"
xref: MSDchem:CLR "MSDchem"
xref: LIPID MAPS:LMST01010001 "LIPID MAPS instance"
xref: KEGG COMPOUND:57-88-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00187 "KEGG COMPOUND"
is_a: CHEBI:35348
is_a: CHEBI:50401

[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" EXACT [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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHYOQNUELFTYRT-VIDFPMMIDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3225885 "Beilstein Registry Number"
xref: ChemIDplus:1256-86-6 "CAS Registry Number"
xref: MSDchem:C3S "MSDchem"
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:16158

[Term]
id: CHEBI:17703
name: 26-hydroxycholesterol
alt_id: CHEBI:11665
alt_id: CHEBI:1311
alt_id: CHEBI:19816
def: "An oxysterol that has formula C27H46O2." []
synonym: "Cholest-5-ene-3beta,26-diol" EXACT [KEGG COMPOUND:]
synonym: "cholest-5-ene-3beta,26-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cholest-5-ene-3beta,27-diol" EXACT [KEGG COMPOUND:]
synonym: "26-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "27-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYHRJWMENCALJY-CCDZVGGQBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15610 "KEGG COMPOUND"
xref: Beilstein:4708620 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01010057 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06340 "KEGG COMPOUND"
xref: ChemIDplus:20380-11-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:36852
is_a: CHEBI:53030

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCSROMOVNFYJNF-MTMNLOEDDF" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:17703
is_a: CHEBI:16158

[Term]
id: CHEBI:18431
name: 7alpha,26-dihydroxycholesterol
alt_id: CHEBI:12261
alt_id: CHEBI:2284
alt_id: CHEBI:20798
def: "An oxysterol that has formula C27H46O3." []
synonym: "Cholest-5-ene-3beta,7alpha,26-triol" EXACT [KEGG COMPOUND:]
synonym: "Cholest-5-ene-3beta,7alpha,27-triol" EXACT [KEGG COMPOUND:]
synonym: "cholest-5-ene-3beta,7alpha,26-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-alpha,27-Dihydroxycholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXMHNAKZMGJANZ-DTTSCKGMBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030081 "LIPID MAPS instance"
xref: KEGG COMPOUND:C15611 "KEGG COMPOUND"
xref: KEGG COMPOUND:C06341 "KEGG COMPOUND"
xref: Beilstein:6374535 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:36852
is_a: CHEBI:36843
is_a: CHEBI:53030

[Term]
id: CHEBI:17500
name: 7alpha-hydroxycholesterol
alt_id: CHEBI:601330
alt_id: CHEBI:13980
alt_id: CHEBI:20801
alt_id: CHEBI:12263
alt_id: CHEBI:2293
def: "An oxysterol that has formula C27H46O2." []
synonym: "cholest-5-ene-3beta,7alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-hydroxy-cholesterol" EXACT [LIPID MAPS:]
synonym: "Cholest-5-ene-3beta,7alpha-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYXZMSRRJOYLLO-RVOWOUOIBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:566-26-7 "CAS Registry Number"
xref: LIPID MAPS:LMST01010013 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03594 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:36843
is_a: CHEBI:53030

[Term]
id: CHEBI:42989
name: 7beta-hydroxycholesterol
alt_id: CHEBI:35351
alt_id: CHEBI:42983
alt_id: CHEBI:601186
def: "A 7beta-hydroxy steroid that has formula C27H46O2." []
synonym: "(3beta,7beta)-cholest-5-ene-3,7-diol" EXACT [ChemIDplus:]
synonym: "7beta-hydroxycholesterol" EXACT [ChemIDplus:]
synonym: "cholest-5-ene-3beta,7beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-HYDROXYCHOLESTEROL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYXZMSRRJOYLLO-KGZHIOMZBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010047 "LIPID MAPS instance"
xref: Beilstein:3218479 "Beilstein Registry Number"
xref: ChemIDplus:566-27-8 "CAS Registry Number"
xref: MSDchem:HCR "MSDchem"
is_a: CHEBI:53030
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:35349

[Term]
id: CHEBI:19812
name: 24-methylenecholesterol
alt_id: CHEBI:613964
alt_id: CHEBI:583023
synonym: "24-methylencholesterol" EXACT [NIST Chemistry WebBook:]
synonym: "Ostreasterol" EXACT [ChemIDplus:]
synonym: "24-methylene-cholest-5-en-3beta-ol" EXACT [LIPID MAPS:]
synonym: "ergosta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chalinasterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INDVLXYUCBVVKW-PXBBAZSNBS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030099 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:474-63-5 "CAS Registry Number"
xref: ChemIDplus:474-63-5 "CAS Registry Number"
xref: Beilstein:2339271 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16113

[Term]
id: CHEBI:42977
name: 25-hydroxycholesterol
alt_id: CHEBI:42972
alt_id: CHEBI:385365
alt_id: CHEBI:37616
def: "A 25-hydroxy steroid that has formula C27H46O2." []
synonym: "Cholest-5-ene-3beta,25-diol" EXACT [KEGG COMPOUND:]
synonym: "25-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "5-Cholestene-3beta,25-diol" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INBGSXNNRGWLJU-ZHHJOTBYBM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010018 "LIPID MAPS instance"
xref: ChemIDplus:2140-46-7 "CAS Registry Number"
xref: KEGG COMPOUND:2140-46-7 "CAS Registry Number"
xref: KEGG COMPOUND:C15519 "KEGG COMPOUND"
is_a: CHEBI:53030
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:36864

[Term]
id: CHEBI:1301
name: (22S)-22-hydroxycholesterol
def: "A 22-hydroxy steroid that has formula C27H46O2." []
synonym: "22beta-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "(22S)-cholest-5-ene-3beta,22-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,22S)-Cholest-5-ene-3,22-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZPAXNJLEKLXNO-QUOSNDFLBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22348-64-7 "CAS Registry Number"
xref: KEGG COMPOUND:22348-64-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05502 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:36863
is_a: CHEBI:53030

[Term]
id: CHEBI:1296
name: 20-hydroxycholesterol
alt_id: CHEBI:387334
def: "A 20-hydroxy steroid that has formula C27H46O2." []
synonym: "20alpha-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "(20S)-20-Hydroxycholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCKLJFJEQRYRQT-APGJSSKUBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:516-72-3 "CAS Registry Number"
xref: ChemIDplus:516-72-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05500 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16113
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQMSKLCEWBSPPY-IKVTXIKFBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15520 "KEGG COMPOUND"
is_a: CHEBI:36843
relationship: has_functional_parent CHEBI:16113
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 ester" EXACT [UniProt:]
synonym: "cholesterol esters" EXACT [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" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02530 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16113
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJECHNNFRHZQKU-XNTGVSEIBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5464973 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAACPBBQTFFYQB-XNTGVSEIBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5784793 "Beilstein Registry Number"
is_a: CHEBI:17002

[Term]
id: CHEBI:3663
name: cholesteryl palmitate
def: "A cholesterol ester that has formula C43H76O2." []
synonym: "cholesterol palmitate" EXACT [NIST Chemistry WebBook:]
synonym: "Cholesteryl palmitate" EXACT [KEGG COMPOUND:]
synonym: "hexadecanoic acid, cholesteryl ester" EXACT [ChemIDplus:]
synonym: "(3beta)-cholest-5-en-3-ol hexadecanoate" EXACT [NIST Chemistry WebBook:]
synonym: "cholesteryl hexadecanoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBJQPKLGPMQWBU-JADYGXMDBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2342867 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11251 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:601-34-3 "CAS Registry Number"
xref: KEGG COMPOUND:601-34-3 "CAS Registry Number"
xref: ChemIDplus:601-34-3 "CAS Registry Number"
xref: LIPID MAPS:LMST01020005 "LIPID MAPS instance"
is_a: CHEBI:17002

[Term]
id: CHEBI:783
name: (20R)-17alpha,20-dihydroxycholesterol
def: "A 20-hydroxy steroid that has formula C27H46O3." []
synonym: "(20R)-cholest-5-ene-3beta,17alpha,20-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha,20alpha-Dihydroxycholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRZXKPDANWDCNC-IBQHSZKZBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05499 "KEGG COMPOUND"
xref: Beilstein:3086333 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16113
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOWMKBFJCNLRTC-GHMQSXNDBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:5601486 "Beilstein Registry Number"
is_a: CHEBI:36865
relationship: has_functional_parent CHEBI:16113
is_a: CHEBI:53030

[Term]
id: CHEBI:34310
name: (24S)-24-hydroxycholesterol
alt_id: CHEBI:385127
def: "A 24-hydroxycholesterol that has formula C27H46O2." []
synonym: "(24S)-24-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "cholest-5-en-3beta,24S-diol" EXACT [LIPID MAPS:]
synonym: "24-Hydroxycholesterol" EXACT [KEGG COMPOUND:]
synonym: "(24S)-cholest-5-ene-3beta,24-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cerebrosterol" EXACT [KEGG COMPOUND:]
synonym: "Cholest-5-ene-3,24-diol" EXACT [KEGG COMPOUND:]
synonym: "24S-hydroxy-cholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOWMKBFJCNLRTC-XWXSNNQWBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13550 "KEGG COMPOUND"
xref: LIPID MAPS:LMST01010019 "LIPID MAPS instance"
xref: Beilstein:3218472 "Beilstein Registry Number"
xref: KEGG COMPOUND:474-73-7 "CAS Registry Number"
xref: ChemIDplus:474-73-7 "CAS Registry Number"
is_a: CHEBI:50515
is_a: CHEBI:53030

[Term]
id: CHEBI:50516
name: (24R)-24-hydroxycholesterol
alt_id: CHEBI:386951
def: "A 24-hydroxycholesterol that has formula C27H46O2." []
synonym: "(24R)-cholest-5-ene-3beta,24-diol" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOWMKBFJCNLRTC-RNCHBCSGBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3218473 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNCHPOYZMVVJCK-ZANKPZNPBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36865
relationship: has_functional_parent CHEBI:16113
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNCHPOYZMVVJCK-LIZWOPGQBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:9023517 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15518 "KEGG COMPOUND"
is_a: CHEBI:50517
is_a: CHEBI:53030

[Term]
id: CHEBI:50518
name: (24R)-7alpha,24-dihydroxycholesterol
def: "A 7alpha,24-dihydroxycholesterol that has formula C27H46O3." []
synonym: "(24R)-cholest-5-ene-3beta,7alpha,24-triol" RELATED [UniProt:]
synonym: "(24R)-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)CC[C@@H](O)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNCHPOYZMVVJCK-DIPBILQQBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50517
is_a: CHEBI:53030

[Term]
id: CHEBI:16175
name: cholest-4-en-3-one
alt_id: CHEBI:205696
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" EXACT [ChEBI:]
synonym: "Cholestenone" EXACT [KEGG COMPOUND:]
synonym: "Cholest-4-en-3-one" EXACT [KEGG COMPOUND:]
synonym: "4-Cholesten-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYOXRYYXRWJDKP-GYKMGIIDBT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010015 "LIPID MAPS instance"
xref: KEGG COMPOUND:601-57-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00599 "KEGG COMPOUND"
is_a: CHEBI:47788
is_a: CHEBI:50401

[Term]
id: CHEBI:17899
name: 7alpha-hydroxycholest-4-en-3-one
alt_id: CHEBI:2292
alt_id: CHEBI:20800
alt_id: CHEBI:12262
def: "A cholestanoid that has formula C27H44O2." []
synonym: "7alpha-hydroxycholest-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7alpha-Hydroxy-4-cholesten-3-one" EXACT [ChemIDplus:]
synonym: "Cholest-4-en-7alpha-ol-3-one" EXACT [ChemIDplus:]
synonym: "7alpha-Hydroxycholest-4-en-3-one" EXACT [KEGG COMPOUND:]
synonym: "7alpha-hydroxycholest-4-en-3-one" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOIZWEJGGCZDOL-RQDYSCIWBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030123 "LIPID MAPS instance"
xref: ChemIDplus:3862-25-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05455 "KEGG COMPOUND"
is_a: CHEBI:36843
is_a: CHEBI:47788
is_a: CHEBI:50401

[Term]
id: CHEBI:28477
name: 7alpha,12alpha-dihydroxycholest-4-en-3-one
alt_id: CHEBI:2289
alt_id: CHEBI:20797
synonym: "4-cholesten-7alpha,12alpha-diol-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQPYXHJTHPHOMM-NIBOIBLTBF" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST04030114 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05457 "KEGG COMPOUND"
is_a: CHEBI:47788
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:50401

[Term]
id: CHEBI:17759
name: cholesta-5,7-dien-3beta-ol
alt_id: CHEBI:3658
alt_id: CHEBI:23181
alt_id: CHEBI:13981
def: "A cholestanoid that has formula C27H44O." []
synonym: "5,7-cholestadien-3-beta-ol" EXACT [NIST Chemistry WebBook:]
synonym: "(3beta)-cholesta-5,7-dien-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "5,7-cholestadien-3beta-ol" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "7-Dehydrocholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTBZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:893079 "Gmelin Registry Number"
xref: LIPID MAPS:LMST01010069 "LIPID MAPS instance"
xref: Beilstein:2224615 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:434-16-2 "CAS Registry Number"
xref: KEGG COMPOUND:434-16-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01164 "KEGG COMPOUND"
xref: ChemIDplus:434-16-2 "CAS Registry Number"
is_a: CHEBI:35348
is_a: CHEBI:50401

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCEZIHJVTBQOLS-GDNVEGMJBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05110 "KEGG COMPOUND"
is_a: CHEBI:35348
is_a: CHEBI:50401

[Term]
id: CHEBI:28810
name: cholest-5-ene
alt_id: CHEBI:23174
alt_id: CHEBI:207278
alt_id: CHEBI:2045
alt_id: CHEBI:23175
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTGDZMYNKLTSKC-HKQCOZBKBI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:570-74-1 "CAS Registry Number"
xref: Beilstein:3209687 "Beilstein Registry Number"
xref: ChemIDplus:570-74-1 "CAS Registry Number"
xref: KEGG COMPOUND:570-74-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05416 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=APXXTQNUGVCUBV-WUHSCZTQBL" EXACT 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" EXACT [ChEBI:]
synonym: "VLDL cholesterol" EXACT [ChEBI:]
synonym: "VLDL-C" EXACT [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" EXACT [ChEBI:]
synonym: "LDL-C" EXACT [ChEBI:]
synonym: "LDL cholesterol" EXACT [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" EXACT [ChEBI:]
synonym: "alpha-lipoprotein cholesterol" EXACT [ChEBI:]
synonym: "HDL cholesterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNMALBXXJSWZQY-VKYZUIDCBH" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNMALBXXJSWZQY-BBBUMGABBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:9307028 "Beilstein Registry Number"
xref: LIPID MAPS:LMST04030019 "LIPID MAPS instance"
is_a: CHEBI:50421

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-SULSJXDKBT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030001 "LIPID MAPS instance"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-IOIYRQMXBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6793089 "Beilstein Registry Number"
is_a: CHEBI:35518

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARYTXMNEANMLMU-ATEDBJNTBU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030103 "LIPID MAPS instance"
xref: Beilstein:3209563 "Beilstein Registry Number"
xref: ChemIDplus:474-60-2 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:20640
is_a: CHEBI:35348

[Term]
id: CHEBI:20747
name: 6-oxocampestanol
def: "A 6-oxo steroid that has formula C28H48O2." []
synonym: "(24R)-3beta-hydroxy-5alpha-ergostan-6-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBJZGNFIZZWBOJ-JSHJXQBABX" EXACT InChIKey [ChEBI:]
xref: Beilstein:7415873 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01030133 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:36799
is_a: CHEBI:36883

[Term]
id: CHEBI:20761
name: 6alpha-hydroxycampestanol
synonym: "5alpha-campestane-3beta,6alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(24R)-5alpha-ergostane-3beta,6alpha-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOCKKQKIUYNBRG-XYCVKZCMBT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030134 "LIPID MAPS instance"
xref: Beilstein:7414103 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36799

[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" EXACT [ChEBI:]
synonym: "5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Campestan-3-one" EXACT [LIPID MAPS:]
synonym: "(24R)-5alpha-ergostan-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDJMOMHMVFXEQF-JBQSTXLYBZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030123 "LIPID MAPS instance"
xref: Beilstein:10732169 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:20640
is_a: CHEBI:47788

[Term]
id: CHEBI:20662
name: 5beta-campestane
def: "A campestane that has formula C28H50." []
synonym: "5beta-campestane" EXACT [IUPAC:]
synonym: "(24R)-5beta-ergostane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAAWMJYYKITCGF-WNWGVQQNBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6793090 "Beilstein Registry Number"
is_a: CHEBI:35518

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPQUIAPJXYFMHN-PODYLUTMBT" EXACT InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:35518
is_a: CHEBI:35348

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQIOPZFVTIHASB-IMUDCKKOBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030122 "LIPID MAPS instance"
relationship: has_parent_hydride CHEBI:35518
is_a: CHEBI:47788

[Term]
id: CHEBI:28623
name: campesterol
alt_id: CHEBI:3342
alt_id: CHEBI:543924
alt_id: CHEBI:22994
def: "A phytosterol that has formula C28H48O." []
synonym: "(24R)ergost-5-en-3beta-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGNBVLSWZMBQTH-PODYLUTMBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030097 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01789 "KEGG COMPOUND"
xref: KEGG COMPOUND:474-62-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35518
is_a: CHEBI:26125
is_a: CHEBI:35348

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-,16u,17-,18-,19-,20-,21+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWMFYGXQPXQEEM-CXPVGAJNBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01523 "KEGG COMPOUND"
xref: KEGG COMPOUND:481-26-5 "CAS Registry Number"
is_a: CHEBI:35508

[Term]
id: CHEBI:20656
name: 5alpha-pregnane
def: "A pregnane that has formula C21H36." []
synonym: "allopregnane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWMFYGXQPXQEEM-GCOKGBOCBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:641-85-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:641-85-0 "CAS Registry Number"
xref: Beilstein:2502007 "Beilstein Registry Number"
is_a: CHEBI:8386

[Term]
id: CHEBI:28952
name: 5alpha-pregnane-3,20-dione
alt_id: CHEBI:2144
alt_id: CHEBI:20657
alt_id: CHEBI:542038
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" EXACT [ChemIDplus:]
synonym: "5-alpha-dihydroprogesterone" EXACT [ChemIDplus:]
synonym: "3,20-dioxo-5alpha-pregnane" EXACT [ChemIDplus:]
synonym: "5alpha-dihydroprogesterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMRPGKVKISIQBV-BJMCWZGWBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:566-65-4 "CAS Registry Number"
xref: KEGG COMPOUND:566-65-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03681 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:20656
is_a: CHEBI:47788
is_a: CHEBI:36885

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-JJYAXCJVBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4785658 "Beilstein Registry Number"
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:448726
alt_id: CHEBI:34347
def: "A 3-hydroxy-5alpha-pregnan-20-one that has formula C21H34O2." []
synonym: "allopregnan-3alpha-ol-20-one" EXACT [ChemIDplus:]
synonym: "3alpha-hydroxy-5alpha-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3alpha,5alpha)-3-hydroxypregnan-20-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-SYBPFIFIBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:516-54-1 "CAS Registry Number"
xref: ChemIDplus:3211363 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:516-54-1 "CAS Registry Number"
xref: KEGG COMPOUND:516-54-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "3beta-hydroxy-5alpha-pregnane-20-one" EXACT [UniProt:]
synonym: "allopregnan-3beta-ol-20-one" EXACT [ChemIDplus:]
synonym: "(3beta,5alpha)-3-hydroxypregnan-20-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-FZCSVUEKBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2219963 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:516-55-2 "CAS Registry Number"
xref: ChemIDplus:516-55-2 "CAS Registry Number"
is_a: CHEBI:50170

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWMFYGXQPXQEEM-NUNROCCHBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2502008 "Beilstein Registry Number"
is_a: CHEBI:8386

[Term]
id: CHEBI:30154
name: 5beta-pregnane-3,20-dione
alt_id: CHEBI:2151
alt_id: CHEBI:41572
alt_id: CHEBI:615847
alt_id: CHEBI:12180
def: "A 20-oxo steroid that has formula C21H32O2." []
synonym: "5beta-pregnane-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-dihydroprogesterone" EXACT [ChemIDplus:]
synonym: "3,20-pregnanedione" EXACT [ChemIDplus:]
synonym: "5beta-Pregnane-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "(5BETA)-PREGNANE-3,20-DIONE" EXACT [MSDchem:]
synonym: "5beta-pregnan-3,20-dione" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMRPGKVKISIQBV-XWOJZHJZBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:128-23-4 "CAS Registry Number"
xref: KEGG COMPOUND:128-23-4 "CAS Registry Number"
xref: KEGG COMPOUND:C05479 "KEGG COMPOUND"
xref: MSDchem:CI2 "MSDchem"
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" EXACT [ChEBI:]
synonym: "3alpha,5beta-Tetrahydrocortisol" EXACT [ChemIDplus:]
synonym: "3alpha,11beta,17,21-tetrahydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-Tetrahydrocortisol" EXACT [ChemIDplus:]
synonym: "5beta-Pregnane-3alpha,11beta,17alpha,21-tetrol-20-one" EXACT [KEGG COMPOUND:]
synonym: "Urocortisol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AODPIQQILQLWGS-GXBDJPPSBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2628640 "Beilstein Registry Number"
xref: ChemIDplus:53-02-1 "CAS Registry Number"
xref: LIPID MAPS:LMST02030099 "LIPID MAPS instance"
xref: KEGG COMPOUND:53-02-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05472 "KEGG COMPOUND"
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: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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-IYEURWCSBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4785659 "Beilstein Registry Number"
is_a: CHEBI:50168
relationship: has_parent_hydride CHEBI:20674

[Term]
id: CHEBI:1712
name: 3alpha-hydroxy-5beta-pregnan-20-one
alt_id: CHEBI:449429
def: "A 3-hydroxy-5beta-pregnan-20-one that has formula C21H34O2." []
synonym: "(3alpha,5beta)-3-hydroxypregnan-20-one" EXACT [NIST Chemistry WebBook:]
synonym: "eltanolonum" EXACT INN [ChemIDplus:]
synonym: "3alpha-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3alpha-Hydroxy-5beta-pregnane-20-one" EXACT [KEGG COMPOUND:]
synonym: "pregnan-3alpha-ol-20-one" EXACT [NIST Chemistry WebBook:]
synonym: "eltanolona" EXACT INN [ChemIDplus:]
synonym: "pregnanolone" EXACT [ChemIDplus:]
synonym: "eltanolone" EXACT INN [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-YZRLXODZBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:128-20-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05480 "KEGG COMPOUND"
xref: Beilstein:3211364 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:128-20-1 "CAS Registry Number"
is_a: CHEBI:50171
is_a: CHEBI:36835
relationship: has_role CHEBI:38877
relationship: has_role CHEBI:35717

[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" EXACT [NIST Chemistry WebBook:]
synonym: "3beta-hydroxy-5beta-tetrahydroprogesterone" EXACT [NIST Chemistry WebBook:]
synonym: "3beta-hydroxy-5beta-pregnan-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "epipregnanolone" EXACT [NIST Chemistry WebBook:]
synonym: "3beta-Hydroxy-5beta-pregnane-20-one" EXACT [KEGG COMPOUND:]
synonym: "3beta-hydroxy-5beta-pregnane-20-one" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-GRWISUQFBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3035289 "Beilstein Registry Number"
xref: ChemIDplus:128-21-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:128-21-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11825 "KEGG COMPOUND"
is_a: CHEBI:50171
is_a: CHEBI:36836

[Term]
id: CHEBI:17650
name: cortisol
alt_id: CHEBI:615241
alt_id: CHEBI:461325
alt_id: CHEBI:3893
alt_id: CHEBI:24633
alt_id: CHEBI:14023
alt_id: CHEBI:127606
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" EXACT [NIST Chemistry WebBook:]
synonym: "hydrocortisonum" EXACT INN [ChemIDplus:]
synonym: "17-hydroxycorticosterone" EXACT [ChemIDplus:]
synonym: "(11beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT [NIST Chemistry WebBook:]
synonym: "11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione" EXACT [NIST Chemistry WebBook:]
synonym: "11beta,17,21-trihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "11beta-hydrocortisone" EXACT [NIST Chemistry WebBook:]
synonym: "hydrocortisone" EXACT INN [ChemIDplus:]
synonym: "hidrocortisona" EXACT INN [ChemIDplus:]
synonym: "Hydrocortisone" EXACT [KEGG COMPOUND:]
synonym: "Reichstein's substance M" EXACT [KEGG COMPOUND:]
synonym: "Cortisol" EXACT [KEGG COMPOUND:]
synonym: "11beta,17alpha,21-Trihydroxy-4-pregnene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "Kendall's compound F" 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(C)[C@@]2([H])CC[C@]1(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYGXADMDTFJGBT-VWUMJDOOBO" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00741 "DrugBank"
xref: LIPID MAPS:LMST02030001 "LIPID MAPS instance"
xref: Beilstein:1354819 "Beilstein Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: KEGG DRUG:D00088 "KEGG DRUG"
xref: NIST Chemistry WebBook:50-23-7 "CAS Registry Number"
xref: Patent:US2602769 "Patent"
xref: KEGG COMPOUND:C00735 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-23-7 "CAS Registry Number"
xref: ChemIDplus:50-23-7 "CAS Registry Number"
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
relationship: has_role CHEBI:35472
relationship: has_role CHEBI:50857
relationship: has_role CHEBI:49167
is_a: CHEBI:24261

[Term]
id: CHEBI:23618
name: deoxycortisol
relationship: has_functional_parent CHEBI:17650

[Term]
id: CHEBI:28324
name: 11-deoxycortisol
alt_id: CHEBI:519443
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" EXACT [ChemIDplus:]
synonym: "11-desoxy-17-hydroxycorticosterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHBHBVVOGNECLV-OBQKJFGGBG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02030086 "LIPID MAPS instance"
xref: Beilstein:2511358 "Beilstein Registry Number"
xref: KEGG DRUG:D03595 "KEGG DRUG"
xref: ChemIDplus:152-58-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05488 "KEGG COMPOUND"
xref: KEGG COMPOUND:152-58-9 "CAS Registry Number"
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:16962
name: cortisone
alt_id: CHEBI:23397
alt_id: CHEBI:3896
alt_id: CHEBI:14026
alt_id: CHEBI:519463
def: "A 11-oxo steroid that has formula C21H28O5." []
synonym: "Kortison" EXACT [ChEBI:]
synonym: "11-dehydro-17-hydroxycorticosterone" EXACT [ChemIDplus:]
synonym: "4-pregnene-17alpha,21-diol-3,11,20-trione" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione" EXACT [ChEBI:]
synonym: "17-hydroxy-11-dehydrocorticosterone" EXACT [ChemIDplus:]
synonym: "Cortison" EXACT [NIST Chemistry WebBook:]
synonym: "17alpha,21-dihydroxy-4-pregnene-3,11,20-trione" EXACT [NIST Chemistry WebBook:]
synonym: "pregn-4-en-17alpha,21-diol-3,11,20-trione" EXACT [NIST Chemistry WebBook:]
synonym: "Wintersteiner's compound F" EXACT [ChemIDplus:]
synonym: "17,21-dihydroxypregn-4-ene-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kendall's compound E" EXACT [KEGG COMPOUND:]
synonym: "17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione" EXACT [KEGG COMPOUND:]
synonym: "Cortisone" EXACT [KEGG COMPOUND:]
synonym: "Reichstein's substance Fa" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02030090 "LIPID MAPS instance"
xref: Beilstein:1356062 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:53-06-5 "CAS Registry Number"
xref: ChemIDplus:53-06-5 "CAS Registry Number"
xref: KEGG COMPOUND:53-06-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00762 "KEGG COMPOUND"
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:24261

[Term]
id: CHEBI:23736
name: 4,5-dihydrocortisone
synonym: "dihydrocortisone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCLWEYIBFOLMEM-AGIMVQGUBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:4206949 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16962

[Term]
id: CHEBI:16372
name: 4,5alpha-dihydrocortisone
alt_id: CHEBI:11926
alt_id: CHEBI:1752
alt_id: CHEBI:20276
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCLWEYIBFOLMEM-FZPGBCFJBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4206949 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02030096 "LIPID MAPS instance"
xref: Beilstein:3222843 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03588 "KEGG COMPOUND"
is_a: CHEBI:23736

[Term]
id: CHEBI:18093
name: 17,21-dihydroxy-5beta-pregnane-3,11,20-trione
alt_id: CHEBI:20277
alt_id: CHEBI:11927
alt_id: CHEBI:785
alt_id: CHEBI:1753
def: "A 4,5-dihydrocortisone that has formula C21H30O5." []
synonym: "5-dihydrocortisone" EXACT [ChemIDplus:]
synonym: "17,21-dihydroxy-5beta-pregnane-3,11,20-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5beta-dihydrocortisone" EXACT [ChEBI:]
synonym: "17alpha,21-Dihydroxy-5beta-pregnane-3,11,20-trione" EXACT [KEGG COMPOUND:]
synonym: "5beta-Pregnane-17alpha,21-diol-3,11,20-trione" EXACT [KEGG COMPOUND:]
synonym: "4,5beta-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCLWEYIBFOLMEM-FNLRALKVBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68-54-2 "CAS Registry Number"
xref: LIPID MAPS:LMST02030095 "LIPID MAPS instance"
xref: Beilstein:3222844 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05469 "KEGG COMPOUND"
xref: KEGG COMPOUND:68-54-2 "CAS Registry Number"
is_a: CHEBI:23736

[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIXLXYQKUSOMDM-WYLBFHJUBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04108 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36854
is_a: CHEBI:36886
is_a: CHEBI:47788

[Term]
id: CHEBI:27584
name: aldosterone
alt_id: CHEBI:111212
alt_id: CHEBI:22306
alt_id: CHEBI:40919
alt_id: CHEBI:2563
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)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al" EXACT [NIST Chemistry WebBook:]
synonym: "11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-aldosterone" EXACT [NIST Chemistry WebBook:]
synonym: "ALDOSTERONE" EXACT [MSDchem:]
synonym: "11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQSUYGKTWSAVDQ-ZVIOFETBBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02030026 "LIPID MAPS instance"
xref: ChemIDplus:3224996 "Beilstein Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: NIST Chemistry WebBook:52-39-1 "CAS Registry Number"
xref: ChemIDplus:52-39-1 "CAS Registry Number"
xref: MSDchem:AS4 "MSDchem"
xref: KEGG COMPOUND:C01780 "KEGG COMPOUND"
xref: KEGG COMPOUND:52-39-1 "CAS Registry Number"
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: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" EXACT [JCBN:]
synonym: "aldosterone" RELATED [JCBN:]
synonym: "11beta,18-epoxy-18,21-dihydroxypregn-4-ene-3,20-dione" EXACT [ChemIDplus:]
synonym: "3,20-Diketo-11-beta,18-oxido-4-pregnene-18,21-diol" EXACT [ChemIDplus:]
synonym: "11beta,18-epoxy-18xi-hydroxypregn-4-ene-3,20-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+,19u,20-,21+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUQBHBRVKLEOEI-BMKOYANDBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6251-69-0 "CAS Registry Number"
xref: Beilstein:1329990 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27584
is_a: CHEBI:47788

[Term]
id: CHEBI:16827
name: corticosterone
alt_id: CHEBI:41361
alt_id: CHEBI:282165
alt_id: CHEBI:3891
alt_id: CHEBI:19131
alt_id: CHEBI:14022
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" EXACT [NIST Chemistry WebBook:]
synonym: "11beta,21-dihydroxyprogesterone" EXACT [NIST Chemistry WebBook:]
synonym: "11beta,21-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "17-deoxycortisol" EXACT [ChemIDplus:]
synonym: "CORTICOSTERONE" EXACT [MSDchem:]
synonym: "11beta,21-Dihydroxy-4-pregnene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "Kendall's compound B" EXACT [KEGG COMPOUND:]
synonym: "Reichstein's substance H" EXACT [KEGG COMPOUND:]
synonym: "Corticosterone" EXACT [KEGG COMPOUND:]
synonym: "corticosterone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMFXVFTZEKFJBZ-HJTSIMOOBD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:50-22-6 "CAS Registry Number"
xref: ChemIDplus:2339601 "Beilstein Registry Number"
xref: CiteXplore:10438974 "PubMed citation"
xref: MSDchem:C0R "MSDchem"
xref: KEGG COMPOUND:50-22-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02140 "KEGG COMPOUND"
xref: ChemIDplus:50-22-6 "CAS Registry Number"
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:24261

[Term]
id: CHEBI:16973
name: 11-deoxycorticosterone
alt_id: CHEBI:11314
alt_id: CHEBI:519448
alt_id: CHEBI:19123
alt_id: CHEBI:713
alt_id: CHEBI:39642
def: "A mineralocorticoid that has formula C21H30O3." []
synonym: "21-hydroxyprogesterone" EXACT [ChemIDplus:]
synonym: "Kendall's desoxy compound B" EXACT [ChemIDplus:]
synonym: "Reichstein's substance Q" EXACT [NIST Chemistry WebBook:]
synonym: "4-pregnen-21-ol-3,20-dione" EXACT [ChemIDplus:]
synonym: "desoxycortone" EXACT [ChemIDplus:]
synonym: "21-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-deoxycorticosterone" EXACT [UniProt:]
synonym: "Deoxycorticosterone" EXACT [KEGG COMPOUND:]
synonym: "DOC" EXACT [KEGG COMPOUND:]
synonym: "11-Deoxycorticosterone" EXACT [KEGG COMPOUND:]
synonym: "21-Hydroxy-4-pregnene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "Cortexone" EXACT [KEGG COMPOUND:]
synonym: "DESOXYCORTICOSTERONE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZESRJSPZRDMNHY-YFWFAHHUBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2062123 "Beilstein Registry Number"
xref: ChemIDplus:64-85-7 "CAS Registry Number"
xref: LIPID MAPS:LMST02030087 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:64-85-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03205 "KEGG COMPOUND"
xref: KEGG COMPOUND:64-85-7 "CAS Registry Number"
xref: MSDchem:1CA "MSDchem"
is_a: CHEBI:25354
relationship: has_functional_parent CHEBI:16827

[Term]
id: CHEBI:16485
name: 18-hydroxycorticosterone
alt_id: CHEBI:19177
alt_id: CHEBI:795
alt_id: CHEBI:11343
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 [KEGG COMPOUND:]
synonym: "18-hydroxycorticosterone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFSXHZZDNDGLQN-ZVIOFETBBO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02030091 "LIPID MAPS instance"
xref: KEGG COMPOUND:561-65-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01124 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16827
is_a: CHEBI:36855

[Term]
id: CHEBI:17206
name: 9,11alpha-epoxypregn-4-ene-3,20-dione
alt_id: CHEBI:20818
alt_id: CHEBI:12270
alt_id: CHEBI:2331
def: "A 20-oxo 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFMULFMLARAIRH-OUZKAEIWBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5763507 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04379 "KEGG COMPOUND"
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47788
is_a: CHEBI:36885

[Term]
id: CHEBI:16744
name: pregna-4,9(11)-diene-3,20-dione
alt_id: CHEBI:8383
alt_id: CHEBI:26229
alt_id: CHEBI:14878
def: "A 20-oxo 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCXMRSLFWMMCAS-WRJHFWDFBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04084 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47788
is_a: CHEBI:36885

[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:312359
alt_id: CHEBI:45786
alt_id: CHEBI:8453
alt_id: CHEBI:112825
def: "A 3-oxo Delta(4)-steroid that has formula C21H30O2." []
synonym: "17alpha-progesterone" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(4)-pregnene-3,20-dione" EXACT [ChEBI:]
synonym: "corpus luteum hormone" EXACT [ChemIDplus:]
synonym: "progesterone" EXACT [UniProt:]
synonym: "Crinone" EXACT [ChemIDplus:]
synonym: "luteohormone" EXACT [ChemIDplus:]
synonym: "Progesteron" EXACT [ChEBI:]
synonym: "Agolutin" EXACT [NIST Chemistry WebBook:]
synonym: "pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gelbkoerperhormon" EXACT [ChEBI:]
synonym: "Akrolutin" EXACT [ChEBI:]
synonym: "(S)-Pregn-4-en-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "(S)-4-Pregnene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "(S)-Progesterone" EXACT [KEGG COMPOUND:]
synonym: "PROGESTERONE" EXACT [MSDchem:]
synonym: "Progesterone" EXACT [KEGG COMPOUND:]
synonym: "4-Pregnene-3,20-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJKFOVLPORLFTN-LEKSSAKUBC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00396 "DrugBank"
xref: NIST Chemistry WebBook:57-83-0 "CAS Registry Number"
xref: Gmelin:708590 "Gmelin Registry Number"
xref: Beilstein:1915950 "Beilstein Registry Number"
xref: KEGG DRUG:D00066 "KEGG DRUG"
xref: CiteXplore:10438974 "PubMed citation"
xref: ChemIDplus:57-83-0 "CAS Registry Number"
xref: MSDchem:STR "MSDchem"
xref: KEGG COMPOUND:57-83-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00410 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36885
is_a: CHEBI:47909
is_a: CHEBI:26764

[Term]
id: CHEBI:18204
name: 16,17-didehydroprogesterone
alt_id: CHEBI:19157
alt_id: CHEBI:764
alt_id: CHEBI:11328
alt_id: CHEBI:19158
alt_id: CHEBI:11327
synonym: "3,20-dioxopregna-4,16-diene" EXACT [ChemIDplus:]
synonym: "pregna-4,16-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(4,16)-pregnadiene-3,20-dione" EXACT [ChemIDplus:]
synonym: "16,17-Didehydroprogesterone" EXACT [KEGG COMPOUND:]
synonym: "16-Dehydroprogesterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRRHHTISESGZFN-RKFFNLMFBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1096-38-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03207 "KEGG COMPOUND"
xref: KEGG COMPOUND:1096-38-4 "CAS Registry Number"
xref: Beilstein:1017308 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17026

[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" EXACT [ChemIDplus:]
synonym: "11beta-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "21-deoxycorticosterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFZHCUBIASXHPK-ATWVFEABBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2062114 "Beilstein Registry Number"
xref: ChemIDplus:600-57-7 "CAS Registry Number"
xref: KEGG COMPOUND:600-57-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05498 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17026
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" EXACT [ChemIDplus:]
synonym: "11alpha-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-pregnen-11alpha-ol-3,20-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFZHCUBIASXHPK-QJSKAATBBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2224223 "Beilstein Registry Number"
xref: ChemIDplus:80-75-1 "CAS Registry Number"
xref: KEGG COMPOUND:80-75-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03747 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:80-75-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17026
is_a: CHEBI:19129

[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" EXACT [KEGG COMPOUND:]
synonym: "16alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "16alpha-hydroxyprogesterone1" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOVNYFVWYTXDRE-RMWFXKKMBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3105361 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03748 "KEGG COMPOUND"
xref: KEGG COMPOUND:438-07-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17026
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" EXACT [ChemIDplus:]
synonym: "12alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "12alpha-Hydroxy-4-pregnene-3,20-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBYPMNXBNFQGAV-GCOKGBOCBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19897-02-0 "CAS Registry Number"
xref: Beilstein:3218130 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14654 "KEGG COMPOUND"
xref: KEGG COMPOUND:19897-02-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17026
is_a: CHEBI:36846

[Term]
id: CHEBI:17252
name: 17alpha-hydroxyprogesterone
alt_id: CHEBI:19173
alt_id: CHEBI:11340
alt_id: CHEBI:238037
alt_id: CHEBI:790
alt_id: CHEBI:11339
def: "A 17alpha-hydroxy steroid that has formula C21H30O3." []
synonym: "17-hydroxyprogesterone" EXACT [ChemIDplus:]
synonym: "17-hydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyprogesterone" EXACT [ChemIDplus:]
synonym: "17alpha-Hydroxy-4-pregnene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "17alpha-Hydroxy-progesterone" EXACT [KEGG COMPOUND:]
synonym: "17alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "Pregn-4-ene-3,20-dione-17-ol" 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@@]2([H])CC[C@]1(O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBPWSSGDRRHUNT-CEGNMAFCBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2062088 "Beilstein Registry Number"
xref: ChemIDplus:68-96-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01176 "KEGG COMPOUND"
xref: KEGG COMPOUND:68-96-2 "CAS Registry Number"
is_a: CHEBI:35342
relationship: has_functional_parent CHEBI:17026

[Term]
id: CHEBI:34073
name: Delta(1)-progesterone
alt_id: CHEBI:583320
synonym: "1-Dehydroprogesterone" EXACT [KEGG COMPOUND:]
synonym: "pregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta1-Progesterone" EXACT [KEGG COMPOUND:]
synonym: "Pregna-1,4-diene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "1,2-didehydroprogesterone" EXACT [ChEBI:]
synonym: "1,2-dehydroprogesterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIEPWCSVQYUPIY-LEKSSAKUBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1162-54-5 "CAS Registry Number"
xref: ChemIDplus:1162-54-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14677 "KEGG COMPOUND"
xref: Beilstein:1999508 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17026

[Term]
id: CHEBI:8378
name: prednisolone
alt_id: CHEBI:127370
def: "A glucocorticoid that has formula C21H28O5." []
synonym: "hydroretrocortine" EXACT [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" EXACT [ChemIDplus:]
synonym: "1,4-pregnadiene-11beta,17alpha,21-triol-3,20-dione" EXACT [ChemIDplus:]
synonym: "metacortandralone" EXACT [ChemIDplus:]
synonym: "Delta(1)-dehydrohydrocortisone" EXACT [ChemIDplus:]
synonym: "Prednisolone" EXACT [KEGG COMPOUND:]
synonym: "3,20-dioxo-11beta,17alpha,21-trihydroxy-1,4-pregnadiene" EXACT [ChemIDplus:]
synonym: "Delta(1)-dehydrocortisol" EXACT [ChemIDplus:]
synonym: "Delta(1)-hydrocortisone" EXACT [ChemIDplus:]
synonym: "(11beta)-11,17,21-trihydroxypregna-1,4-diene-3,20-dione" EXACT [ChEBI:]
synonym: "C21H28O5" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIGNJSKKLXVSLS-VWUMJDOOBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50-24-8 "CAS Registry Number"
xref: ChemIDplus:1354103 "Beilstein Registry Number"
xref: KEGG COMPOUND:50-24-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07369 "KEGG COMPOUND"
is_a: CHEBI:24261
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35344
is_a: CHEBI:35342
is_a: CHEBI:36885
relationship: has_functional_parent CHEBI:34073

[Term]
id: CHEBI:8379
name: prednisolone sodium phosphate
relationship: has_functional_parent CHEBI:8378
is_a: CHEBI:36944

[Term]
id: CHEBI:3001
name: beclomethasone
alt_id: CHEBI:553828
synonym: "9alpha-chloro-16beta-methylprednisolone" EXACT [ChEBI:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBMKJKDGKREAPL-DVTGEIKXBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4419-39-0 "CAS Registry Number"
xref: Beilstein:5640546 "Beilstein Registry Number"
xref: KEGG COMPOUND:4419-39-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06842 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:8378

[Term]
id: CHEBI:3002
name: beclomethasone dipropionate
synonym: "beclometasone 17,21-dipropionate" EXACT [ChemIDplus:]
synonym: "9-chloro-16beta-methyl-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17,21-dipropionate" EXACT [ChemIDplus:]
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: "9-chloro-11beta-hydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate" EXACT [ChemIDplus:]
synonym: "Beclometasone dipropionate" EXACT [KEGG COMPOUND:]
synonym: "(11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUVIULQEHSCUHY-XYWKZLDCBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3638107 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07813 "KEGG COMPOUND"
xref: KEGG DRUG:D00689 "KEGG DRUG"
xref: ChemIDplus:5534-09-8 "CAS Registry Number"
xref: KEGG COMPOUND:5534-09-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3001
relationship: has_role CHEBI:35472

[Term]
id: CHEBI:50366
name: 6-methylprednisolone
alt_id: CHEBI:554006
def: "A 3-oxo steroid that has formula C22H30O5." []
synonym: "(11beta)-11,17,21-trihydroxy-6-methylpregna-1,4-diene-3,20-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHRSUDSXCMQTMA-UWKORSIYBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7113955 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:8378
is_a: CHEBI:47788

[Term]
id: CHEBI:6888
name: 6alpha-methylprednisolone
alt_id: CHEBI:127575
def: "A 6-methylprednisolone that has formula C22H30O5." []
synonym: "methylprednisolonum" EXACT INN [ChemIDplus:]
synonym: "Solomet" EXACT BRAND_NAME [DrugBank:]
synonym: "Methylprednisolon" EXACT [ChEBI:]
synonym: "Urbason" EXACT BRAND_NAME [DrugBank:]
synonym: "Medrone" EXACT BRAND_NAME [DrugBank:]
synonym: "6alpha-methyl-11beta,17alpha,21-triol-1,4-pregnadiene-3,20-dione" EXACT [ChemIDplus:]
synonym: "Medrol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Medrate" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Delta(1)-6alpha-methylhydrocortisone" EXACT [NIST Chemistry WebBook:]
synonym: "1-dehydro-6alpha-methylhydrocortisone" EXACT [ChemIDplus:]
synonym: "methylprednisolone" EXACT INN [KEGG DRUG:]
synonym: "metilprednisolona" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "C22H30O5" RELATED FORMULA [KEGG DRUG:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHRSUDSXCMQTMA-PJHHCJLFBP" EXACT InChIKey [ChEBI:]
xref: Patent:US3053832 "Patent"
xref: ChemIDplus:83-43-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:83-43-2 "CAS Registry Number"
xref: Patent:US2897218 "Patent"
xref: KEGG DRUG:D00407 "KEGG DRUG"
xref: DrugBank:DB00959 "DrugBank"
xref: Beilstein:2340300 "Beilstein Registry Number"
is_a: CHEBI:50366
relationship: has_role CHEBI:35472

[Term]
id: CHEBI:6889
name: methylprednisolone acetate
def: "A 6alpha-methylprednisolone compound with an acetyl group attached to the 21-hydroxy function." []
synonym: "Methylprednisolone acetate" EXACT [KEGG COMPOUND:]
synonym: "Depo-medrol" EXACT [ChemIDplus:]
synonym: "Methylprednisolone 21-acetate" EXACT [ChemIDplus:]
synonym: "6alpha-Methylprednisolone 21-acetate" EXACT [KEGG COMPOUND:]
synonym: "11beta,17,21-Trihydroxy-6alpha-methylpregna-1,4-diene-3,20-dione 21-acetate" EXACT [KEGG COMPOUND:]
synonym: "M-Predrol" EXACT [KEGG COMPOUND:]
synonym: "Depo-Methylprednisolone acetate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLBHSZGDDKCEHR-LFYFAGGJBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3176535 "Beilstein Registry Number"
xref: KEGG COMPOUND:53-36-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08179 "KEGG COMPOUND"
xref: ChemIDplus:53-36-1 "CAS Registry Number"
is_a: CHEBI:36885
is_a: CHEBI:35342
is_a: CHEBI:35346
is_a: CHEBI:50366
relationship: has_role CHEBI:35472
is_a: CHEBI:24261
relationship: has_functional_parent CHEBI:8378

[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" EXACT [ChemIDplus:]
synonym: "7alpha-Chloro-16alpha-methylprednisolone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJXOGVLKCZQRDN-PHCHRAKRBS" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00240 "DrugBank"
xref: ChemIDplus:67452-97-5 "CAS Registry Number"
xref: KEGG DRUG:D07116 "KEGG DRUG"
xref: KEGG DRUG:67452-97-5 "CAS Registry Number"
xref: Beilstein:6439798 "Beilstein Registry Number"
xref: Patent:US4076708 "Patent"
xref: Patent:US4124707 "Patent"
is_a: CHEBI:36885
is_a: CHEBI:35342
is_a: CHEBI:35344
is_a: CHEBI:35346
is_a: CHEBI:47788
relationship: has_functional_parent CHEBI:8378
is_a: CHEBI:24261
relationship: has_role CHEBI:35472

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJHCCTTVDRAMEH-DUUJBDRPBB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00240 "DrugBank"
xref: ChemIDplus:66734-13-2 "CAS Registry Number"
xref: KEGG DRUG:66734-13-2 "CAS Registry Number"
xref: DrugBank:66734-13-2 "CAS Registry Number"
xref: Beilstein:6493669 "Beilstein Registry Number"
xref: KEGG DRUG:D01820 "KEGG DRUG"
is_a: CHEBI:36885
is_a: CHEBI:35346
is_a: CHEBI:47788
is_a: CHEBI:24261
relationship: has_functional_parent CHEBI:8378
relationship: has_role CHEBI:35472
is_a: CHEBI:47880

[Term]
id: CHEBI:6970
name: mometasone
def: "A 11beta-hydroxy steroid that has formula C22H28Cl2O4." []
synonym: "mometasonum" EXACT INN [ChemIDplus:]
synonym: "(+)-Mometasone" EXACT [ChemIDplus:]
synonym: "mometasone" RELATED INN [ChemIDplus:]
synonym: "mometasona" EXACT INN [ChemIDplus:]
synonym: "Mometasone" EXACT [KEGG COMPOUND:]
synonym: "9,21-dichloro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
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@@]3(Cl)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLIIKPVHVRXHRI-CXSFZGCWBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:105102-22-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07816 "KEGG COMPOUND"
xref: KEGG COMPOUND:105102-22-5 "CAS Registry Number"
xref: DrugBank:DB00764 "DrugBank"
relationship: has_functional_parent CHEBI:34073
is_a: CHEBI:47788
is_a: CHEBI:35346
is_a: CHEBI:35342
is_a: CHEBI:36683
relationship: has_role CHEBI:35472
relationship: has_role CHEBI:50177
relationship: has_role CHEBI:50514

[Term]
id: CHEBI:16581
name: pregnenolone
alt_id: CHEBI:14881
alt_id: CHEBI:26241
alt_id: CHEBI:45027
alt_id: CHEBI:8388
alt_id: CHEBI:519616
def: "A 20-oxo steroid that has formula C21H32O2." []
synonym: "3beta-hydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "pregnenolone" EXACT [UniProt:]
synonym: "(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE" EXACT [MSDchem:]
synonym: "5-Pregnen-3beta-ol-20-one" EXACT [KEGG COMPOUND:]
synonym: "Pregnenolone" EXACT [KEGG COMPOUND:]
synonym: "3beta-Hydroxypregn-5-en-20-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORNBQBCIOKFOEO-QGVNFLHTBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:145-13-1 "CAS Registry Number"
xref: LIPID MAPS:LMST02030088 "LIPID MAPS instance"
xref: Beilstein:2059026 "Beilstein Registry Number"
xref: MSDchem:PLO "MSDchem"
xref: KEGG COMPOUND:145-13-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01953 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36836
is_a: CHEBI:36885

[Term]
id: CHEBI:35420
name: pregnenolone sulfate
def: "A steroid sulfate that has formula C21H32O5S." []
synonym: "(3beta)-3-(sulfooxy)pregn-5-en-20-one" EXACT [ChemIDplus:]
synonym: "5-pregnen-3beta-ol-20-one sulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIJBBUIOWGGQOP-UZKXBOFGDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2632294 "Beilstein Registry Number"
xref: ChemIDplus:1247-64-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16581
is_a: CHEBI:16158

[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" EXACT [KEGG COMPOUND:]
synonym: "(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAKJZPQDUPCXSD-YRWKUUEZBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:520-88-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06390 "KEGG COMPOUND"
xref: Beilstein:3215687 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16581
is_a: CHEBI:36730
is_a: CHEBI:36836
is_a: CHEBI:16799

[Term]
id: CHEBI:36730
name: hydroxypregnenolone
synonym: "C21H32O3" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:16581

[Term]
id: CHEBI:28750
name: 17alpha-hydroxypregnenolone
alt_id: CHEBI:19172
alt_id: CHEBI:789
alt_id: CHEBI:529096
def: "A hydroxypregnenolone that has formula C21H32O3." []
synonym: "17-hydroxypregnenolone" EXACT [ChemIDplus:]
synonym: "(3beta)-3,17-dihydroxypregn-5-en-20-one" EXACT [ChemIDplus:]
synonym: "3beta,17-dihydroxypregn-5-en-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-pregnen-3beta,17alpha-diol-20-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JERGUCIJOXJXHF-TVWVXWENBZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02030089 "LIPID MAPS instance"
xref: Beilstein:2337329 "Beilstein Registry Number"
xref: ChemIDplus:387-79-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05138 "KEGG COMPOUND"
xref: KEGG COMPOUND:387-79-1 "CAS Registry Number"
is_a: CHEBI:36730
relationship: has_functional_parent CHEBI:16581
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOIQRAOBRXUWGN-WPWXJNKXBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2627411 "Beilstein Registry Number"
xref: KEGG COMPOUND:1164-98-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05485 "KEGG COMPOUND"
xref: ChemIDplus:1164-98-3 "CAS Registry Number"
is_a: CHEBI:36730
relationship: has_functional_parent CHEBI:16581
is_a: CHEBI:36836
is_a: CHEBI:35344

[Term]
id: CHEBI:27486
name: 16,17-didehydropregnenolone
alt_id: CHEBI:19156
alt_id: CHEBI:762
synonym: "16-dehydropregnenolone" EXACT [ChemIDplus:]
synonym: "3beta-hydroxypregna-5,16-dien-20-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,16-pregnadien-3beta-ol-20-one" EXACT [NIST Chemistry WebBook:]
synonym: "(3beta)-3-hydroxypregna-5,16-dien-20-one" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(16)-pregnenolone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLFRRPUBVUAHSR-RRPFGEQOBR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1162-53-4 "CAS Registry Number"
xref: Beilstein:1009330 "Beilstein Registry Number"
xref: ChemIDplus:1162-53-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06392 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16581

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAFVWTUQBYRPOB-HCMGWXKDBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2629658 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05489 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16581
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNHJGXQUDOYJAK-IYRCEVNGBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3218570 "Beilstein Registry Number"
xref: ChemIDplus:1167-48-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05487 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16581
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" EXACT [ChEBI:]
synonym: "pregnenolone 16alpha-carbonitrile" EXACT [ChemIDplus:]
synonym: "3beta-hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile" EXACT [ChemIDplus:]
synonym: "pregnenolone carbonitrile" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSBHRRMYCDQLJF-ZDNYCOCVBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1434-54-4 "CAS Registry Number"
xref: Beilstein:2706221 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16581
is_a: CHEBI:18379

[Term]
id: CHEBI:36725
name: pregn-4-en-3-one
def: "A 3-oxo Delta(4)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYGFEWYXKDFVIQ-NWSAAYAGBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2289452 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47909

[Term]
id: CHEBI:36728
name: 20-hydroxypregn-4-en-3-one
synonym: "20-hydroxy-4-pregnen-3-one" EXACT [ChEBI:]
synonym: "20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-dihydroprogesterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWBRUCCWZPSBFC-HWSYHKBZBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2335964 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:8386

[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: "(20S)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "20alpha-dihydroprogesterone" EXACT [ChEBI:]
synonym: "dihydroprogesterone" EXACT [ChemIDplus:]
synonym: "20alpha-Hydroxypregn-4-en-3-one" EXACT [KEGG COMPOUND:]
synonym: "20alpha-Hydroxy-4-pregnen-3-one" EXACT [KEGG COMPOUND:]
synonym: "20alpha-Hydroxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "(S)-20-Hydroxypregn-4-en-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWBRUCCWZPSBFC-RXRZZTMXBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2220567 "Beilstein Registry Number"
xref: Beilstein:5754299 "Beilstein Registry Number"
xref: KEGG COMPOUND:145-14-2 "CAS Registry Number"
xref: KEGG COMPOUND:C04042 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03965 "KEGG COMPOUND"
xref: ChemIDplus:145-14-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "20beta-hydroxy-4-pregnen-3-one" EXACT [ChEBI:]
synonym: "(20R)-20-hydroxypregn-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "20beta-hydroxypregn-4-en-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWBRUCCWZPSBFC-SJOKZOANBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5754300 "Beilstein Registry Number"
xref: Beilstein:2220568 "Beilstein Registry Number"
xref: ChemIDplus:145-15-3 "CAS Registry Number"
is_a: CHEBI:36728

[Term]
id: CHEBI:36726
name: 17,20-dihydroxypregn-4-en-3-one
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MASCESDECGBIBB-JAKCRWNRBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5083960 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:8386

[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" EXACT [ChemIDplus:]
synonym: "17alpha-hydroxy-20beta-dihydroprogesterone" EXACT [ChemIDplus:]
synonym: "17-DHP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MASCESDECGBIBB-FSHQYNQFBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3214897 "Beilstein Registry Number"
xref: ChemIDplus:1662-06-2 "CAS Registry Number"
xref: Beilstein:5757713 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "17alpha,20alpha-dihydroxypregn-4-en-3-one" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MASCESDECGBIBB-HNXXTFFGBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6223300 "Beilstein Registry Number"
xref: Beilstein:3214896 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04518 "KEGG COMPOUND"
xref: KEGG COMPOUND:652-69-7 "CAS Registry Number"
is_a: CHEBI:36726

[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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJWPMRYSXHLYMB-XFNFOBRPBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00891 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36886

[Term]
id: CHEBI:15938
name: pregnan-21-ol
alt_id: CHEBI:26231
alt_id: CHEBI:8385
alt_id: CHEBI:14880
def: "A 21-hydroxy steroid that has formula C21H36O." []
synonym: "pregnan-21-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pregnan-21-ol" EXACT [KEGG COMPOUND:]
synonym: "pregnan-21-ol" EXACT [UniProt:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBMUNIJZUYVPCQ-XFNFOBRPBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00892 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:35344

[Term]
id: CHEBI:3077
name: betamethasone
alt_id: CHEBI:127152
def: "A 11alpha-hydroxy steroid that has formula C22H29FO5." []
synonym: "Betadexamethasone" EXACT [ChemIDplus:]
synonym: "betametasona" EXACT INN [ChEBI:]
synonym: "9-Fluoro-16beta-methylprednisolone" EXACT [ChemIDplus:]
synonym: "9-fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Methasone alcohol" EXACT [ChemIDplus:]
synonym: "Rinderon" EXACT [KEGG DRUG:]
synonym: "betamethasone" RELATED INN [ChEBI:]
synonym: "9alpha-Fluoro-16beta-methylprednisolone" EXACT [ChemIDplus:]
synonym: "betamethasonum" EXACT INN [ChEBI:]
synonym: "betamethasone" RELATED INN [ChEBI:]
synonym: "16beta-Methyl-1,4-pregnadiene-9alpha-fluoro-11beta,17alpha,21-triol-3,20-dione" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UREBDLICKHMUKA-DVTGEIKXBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3176546 "Beilstein Registry Number"
xref: Patent:US3053865 "Patent"
xref: DrugBank:DB00443 "DrugBank"
xref: Patent:US3104246 "Patent"
xref: ChemIDplus:378-44-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:378-44-9 "CAS Registry Number"
xref: KEGG DRUG:D00244 "KEGG DRUG"
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
relationship: has_role CHEBI:35472
is_a: CHEBI:50830

[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" EXACT [ChemIDplus:]
synonym: "Betamethasone 17,21-dipropionate" EXACT [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@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(OC(=O)CC)C(=O)COC(=O)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIWBQSYVNNPZIQ-XYWKZLDCBG" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01637 "KEGG DRUG"
xref: Beilstein:3638108 "Beilstein Registry Number"
xref: DrugBank:DB00443 "DrugBank"
xref: ChemIDplus:5593-20-4 "CAS Registry Number"
is_a: CHEBI:47880
relationship: has_functional_parent CHEBI:3077

[Term]
id: CHEBI:31277
name: betamethasone valerate
alt_id: CHEBI:519410
def: "A steroid ester that has formula C27H37FO6." []
synonym: "Betamethasone 17-valerate" EXACT [ChemIDplus:]
synonym: "9-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione-17-valerate" EXACT [ChemIDplus:]
synonym: "9-fluoro-11beta,21-dihydroxy-16beta-methyl-3,20-dioxopregna-1,4-dien-17-yl valerate" EXACT [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@@]3(F)[C@@]2([H])CCC4=CC(=O)C=C[C@]34C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNHRLVCMMWUAJD-SUYDQAKGBY" EXACT InChIKey [ChEBI:]
xref: Patent:NL6406615 "Patent"
xref: KEGG DRUG:D01357 "KEGG DRUG"
xref: DrugBank:DB00443 "DrugBank"
xref: ChemIDplus:2152-44-5 "CAS Registry Number"
xref: Beilstein:4240001 "Beilstein Registry Number"
is_a: CHEBI:47880
relationship: has_functional_parent CHEBI:3077

[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" EXACT [ChemIDplus:]
synonym: "betamethasoni acibutas" EXACT INN [ChEBI:]
synonym: "acibutate de betamethasone" EXACT INN [ChEBI:]
synonym: "betamethasone acibutate" RELATED INN [ChEBI:]
synonym: "acibutato de betametasona" EXACT 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@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@@]4(C)[C@@]2([H])C[C@H](C)[C@]4(OC(=O)C(C)C)C(=O)COC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGNVBESWWSSQAN-QEVRMTOFBC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00443 "DrugBank"
xref: ChemIDplus:5534-05-4 "CAS Registry Number"
xref: Beilstein:2493686 "Beilstein Registry Number"
is_a: CHEBI:47880
relationship: has_functional_parent CHEBI:3077

[Term]
id: CHEBI:41879
name: dexamethasone
alt_id: CHEBI:127673
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" EXACT INN [ChemIDplus:]
synonym: "dexamethasonum" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "Dexamethasone" EXACT [KEGG DRUG:]
synonym: "Decadron" EXACT [KEGG DRUG:]
synonym: "9alpha-Fluoro-16alpha-methylprednisolone" EXACT [NIST Chemistry WebBook:]
synonym: "16alpha-Methyl-9alpha-fluoro-1-dehydrocortisol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UREBDLICKHMUKA-CXSFZGCWBM" EXACT InChIKey [ChEBI:]
xref: Patent:DE1113690 "Patent"
xref: Patent:US3007923 "Patent"
xref: DrugBank:DB01234 "DrugBank"
xref: Patent:GB869511 "Patent"
xref: Beilstein:2066652 "Beilstein Registry Number"
xref: KEGG DRUG:D00292 "KEGG DRUG"
xref: ChemIDplus:50-02-2 "CAS Registry Number"
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
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:35472

[Term]
id: CHEBI:4462
name: dexamethasone sodium phosphate
def: "A steroid phosphate that has formula C22H28FNa2O8P." []
synonym: "Dexamethasone 21-(disodium phosphate)" EXACT [ChemIDplus:]
synonym: "Dalalone" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H28FO8P.2Na/q-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLCQGRYPOISRTQ-XUFKQIGMDM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00975 "KEGG DRUG"
xref: KEGG DRUG:2392-39-4 "CAS Registry Number"
xref: ChemIDplus:2392-39-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:41879
is_a: CHEBI:36944

[Term]
id: CHEBI:763
name: algestone
def: "A 16alpha-hydroxy steroid that has formula C21H30O4." []
synonym: "algestonum" EXACT INN [ChemIDplus:]
synonym: "algestona" EXACT INN [ChemIDplus:]
synonym: "16alpha,17-dihydroxypregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Algestone" EXACT [KEGG COMPOUND:]
synonym: "algestone" RELATED INN [ChemIDplus:]
synonym: "Alphasone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXDWHYOBSJTRJU-SRWWVFQWBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:595-77-7 "CAS Registry Number"
xref: Beilstein:3165175 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06391 "KEGG COMPOUND"
xref: KEGG COMPOUND:595-77-7 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:16799
is_a: CHEBI:36838

[Term]
id: CHEBI:49320
name: algestone acetonide
synonym: "16alpha,17-(propane-2,2-diyldioxy)pregn-4-ene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "16alpha,17alpha-Isopropylidenedioxyprogesterone" EXACT [ChemIDplus:]
synonym: "16alpha,17-(Isopropylidenedioxy)progesterone" EXACT [ChemIDplus:]
synonym: "Alphasone acetonide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSWBQIAZNGURQV-WTBIUSKOBC" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02808 "KEGG DRUG"
xref: Beilstein:50827 "Beilstein Registry Number"
xref: ChemIDplus:4968-09-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:763
relationship: has_role CHEBI:35472

[Term]
id: CHEBI:34168
name: 16alpha,17alpha-dihydroxyprogesterone acetophenide
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHBKIEXBQNRDNL-BXXPAUNWBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1179-87-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14674 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:763

[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" EXACT [ChemIDplus:]
synonym: "Deladroxone" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHBKIEXBQNRDNL-FVCOMRFXBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24356-94-3 "CAS Registry Number"
xref: KEGG DRUG:D02809 "KEGG DRUG"
is_a: CHEBI:34168
relationship: has_role CHEBI:35472
relationship: has_role CHEBI:49326

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AURFZBICLPNKBZ-SRJHXTLLBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:10478053 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:36885
is_a: CHEBI:36834

[Term]
id: CHEBI:50742
name: cyproterone
alt_id: CHEBI:334075
def: "A 17alpha-hydroxy steroid that has formula C22H27ClO3." []
synonym: "cyproteronum" EXACT INN [ChemIDplus:]
synonym: "ciproterona" EXACT INN [ChemIDplus:]
synonym: "cyproterone" 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" EXACT [ChemIDplus:]
synonym: "6-Chlor-delta(6)-1,2-alpha-methylen-17-alpha-hydroxyprogesteron" EXACT [ChemIDplus:]
synonym: "C22H27ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12C[C@]1([H])[C@@]3(C)C(=CC2=O)C(Cl)=C[C@@]4([H])[C@]5([H])CC[C@](O)(C(C)=O)[C@@]5(C)CC[C@]34[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUSHUSLJJMDGTE-ZJPMUUANBL" EXACT InChIKey [ChEBI:]
xref: Patent:US3234093 "Patent"
xref: Patent:DE1189991 "Patent"
xref: DrugBank:DB04839 "DrugBank"
xref: ChemIDplus:2098-66-0 "CAS Registry Number"
xref: Beilstein:4208522 "Beilstein Registry Number"
relationship: has_role CHEBI:35497
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:35342
relationship: has_parent_hydride CHEBI:8386

[Term]
id: CHEBI:50743
name: cyproterone acetate
alt_id: CHEBI:336019
def: "A 20-oxo steroid that has formula C24H29ClO4." []
synonym: "Cyproterone 17-O-acetate" EXACT [ChemIDplus:]
synonym: "Androcur" EXACT BRAND_NAME [DrugBank:]
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: "C24H29ClO4" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12C[C@]1([H])[C@@]3(C)C(=CC2=O)C(Cl)=C[C@@]4([H])[C@]5([H])CC[C@](OC(C)=O)(C(C)=O)[C@@]5(C)CC[C@]34[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWFYSQMTEOIJJG-FDTZYFLXBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2342172 "Beilstein Registry Number"
xref: ChemIDplus:427-51-0 "CAS Registry Number"
xref: Patent:US3234093 "Patent"
xref: Patent:DE1189991 "Patent"
xref: DrugBank:DB04839 "DrugBank"
relationship: has_role CHEBI:35497
relationship: has_role CHEBI:50745
relationship: has_functional_parent CHEBI:50742
is_a: CHEBI:36885
is_a: CHEBI:47788

[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" EXACT BRAND_NAME [DrugBank:]
synonym: "danazol" RELATED INN [KEGG DRUG:]
synonym: "danazolum" EXACT INN [ChemIDplus:]
synonym: "Danocrine" EXACT 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@@]5(C)[C@@]2([H])CC[C@@]5(O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=POZRVZJJTULAOH-LHZXLZLDBO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00289 "KEGG DRUG"
xref: Beilstein:4851114 "Beilstein Registry Number"
xref: DrugBank:DB01406 "DrugBank"
xref: Patent:US3135743 "Patent"
xref: ChemIDplus:17230-88-5 "CAS Registry Number"
xref: Patent:GB905844 "Patent"
xref: ChEMBL:17929794 "PubMed citation"
xref: ChEMBL:18834112 "PubMed citation"
relationship: has_role CHEBI:50751
is_a: CHEBI:35343
relationship: has_parent_hydride CHEBI:8386

[Term]
id: CHEBI:3207
name: budesonide
alt_id: CHEBI:413314
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" EXACT [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@@]4(C)[C@@]2([H])C[C@H]5OC(CCC)O[C@@]45C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOVIALXJUBGFJZ-KWVAZRHABJ" EXACT InChIKey [ChEBI:]
xref: Patent:DE2323215 "Patent"
xref: KEGG DRUG:D00246 "KEGG DRUG"
xref: KEGG DRUG:51333-22-3 "CAS Registry Number"
xref: DrugBank:DB01222 "DrugBank"
xref: Patent:US3929768 "Patent"
xref: ChemIDplus:51333-22-3 "CAS Registry Number"
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:31199
name: amcinonide
def: "A corticosteroid that has formula C28H35FO7." []
synonym: "amcinonide" RELATED INN [ChEBI:]
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: "amcinonida" EXACT INN [ChEBI:]
synonym: "Triamcinolonacetatcyclopentanonid" EXACT [ChemIDplus:]
synonym: "amcinonidum" EXACT 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@@]4(C)[C@@]2([H])C[C@H]5OC6(CCCC6)O[C@@]45C(=O)COC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILKJAFIWWBXGDU-MOGDOJJUBZ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01387 "KEGG DRUG"
xref: Patent:DE2437847 "Patent"
xref: ChemIDplus:51022-69-6 "CAS Registry Number"
xref: DrugBank:DB00288 "DrugBank"
is_a: CHEBI:50858
relationship: has_parent_hydride CHEBI:8386
relationship: has_role CHEBI:35472
is_a: CHEBI:35346
is_a: CHEBI:47788
is_a: CHEBI:50830

[Term]
id: CHEBI:31547
name: eplerenone
def: "A steroid acid ester that has formula C24H30O6." []
synonym: "Inspra" EXACT BRAND_NAME [DrugBank:]
synonym: "7alpha-methoxycarbonyl-3-oxo-9,11alpha-epoxy-17alpha-pregn-4-ene-21,17-carbolactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Eplerenone" EXACT [KEGG COMPOUND:]
synonym: "eplerenone" RELATED INN [KEGG DRUG:]
synonym: "Epoxymexrenone" EXACT [ChemIDplus:]
synonym: "C24H30O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]4O[C@@]45[C@@]2([H])[C@@H](CC6=CC(=O)CC[C@]56C)C(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUKPWJGBANNWMW-VWBFHTRKBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12512 "KEGG COMPOUND"
xref: KEGG COMPOUND:107724-20-9 "CAS Registry Number"
xref: DrugBank:DB00700 "DrugBank"
xref: KEGG DRUG:D01115 "KEGG DRUG"
xref: ChemIDplus:107724-20-9 "CAS Registry Number"
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:8386
is_a: CHEBI:47887
relationship: has_role CHEBI:50844

[Term]
id: CHEBI:50885
name: fludrocortisone
alt_id: CHEBI:46556
alt_id: CHEBI:5101
def: "A mineralocorticoid that has formula C21H29FO5." []
synonym: "9ALPHA-FLUOROCORTISOL" EXACT [MSDchem:]
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" EXACT INN [ChemIDplus:]
synonym: "fludrocortisonum" EXACT 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@@]3(F)[C@@]2([H])CCC4=CC(=O)CC[C@]34C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAXVEMMRQDVLJB-BULBTXNYBK" EXACT InChIKey [ChEBI:]
xref: MSDchem:ZK5 "MSDchem"
xref: DrugBank:DB00687 "DrugBank"
xref: ChemIDplus:127-31-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07004 "KEGG COMPOUND"
xref: KEGG COMPOUND:127-31-1 "CAS Registry Number"
xref: Patent:GB792224 "Patent"
xref: Patent:US2852511 "Patent"
xref: LIPID MAPS:LMST02030103 "LIPID MAPS instance"
xref: Beilstein:3014278 "Beilstein Registry Number"
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: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" EXACT INN [ChemIDplus:]
synonym: "6alpha,9-Difluoro-11beta,17,21-trihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione" EXACT [KEGG COMPOUND:]
synonym: "flumetasona" EXACT INN [ChemIDplus:]
synonym: "Flumetasone" EXACT [ChemIDplus:]
synonym: "flumetasone" EXACT 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@@]3(F)[C@@]2([H])C[C@H](F)C4=CC(=O)C=C[C@]34C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXURHACBFYSXBI-GQKYHHCABT" EXACT InChIKey [ChEBI:]
xref: Patent:US3499016 "Patent"
xref: Beilstein:5645455 "Beilstein Registry Number"
xref: KEGG DRUG:D04208 "KEGG DRUG"
xref: Patent:GB902292 "Patent"
xref: KEGG COMPOUND:C14479 "KEGG COMPOUND"
xref: KEGG COMPOUND:2135-17-3 "CAS Registry Number"
xref: ChemIDplus:2135-17-3 "CAS Registry Number"
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
relationship: has_role CHEBI:35472
is_a: CHEBI:36885

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSHQKIURKJITMZ-BRPMRXRMBN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSHQKIURKJITMZ-VVVZRFTHBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2048471 "Beilstein Registry Number"
is_a: CHEBI:35519

[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" EXACT [KEGG COMPOUND:]
synonym: "Petromyzonol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMSROUVLRAQRBY-JLIFGLSWBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5965024 "Beilstein Registry Number"
xref: KEGG COMPOUND:C16258 "KEGG COMPOUND"
xref: LIPID MAPS:LMST04010301 "LIPID MAPS instance"
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: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" EXACT [KEGG COMPOUND:]
synonym: "5alpha-Cholan-3alpha,7alpha,12alpha-triol 24-sulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKZKSSHAWFCVDU-RYLRHVAKDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16259 "KEGG COMPOUND"
xref: Beilstein:9677191 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:50108
is_a: CHEBI:16158


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSHQKIURKJITMZ-OBUPQJQEBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2048472 "Beilstein Registry Number"
is_a: CHEBI:35519

[Term]
id: CHEBI:36078
name: cholanoid
alt_id: CHEBI:22867
alt_id: CHEBI:50419
synonym: "bile acids and derivatives" EXACT [LIPID MAPS:]
synonym: "cholanoids" EXACT [ChEBI:]
xref: LIPID MAPS:LMST04 "LIPID MAPS class"
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" EXACT [ChEBI:]
is_a: CHEBI:36078

[Term]
id: CHEBI:23219
name: bile acid taurine conjugate
def: "Amide of a bile acid with taurine." []
synonym: "bile acid taurine conjugates" EXACT [ChEBI:]
is_a: CHEBI:36249
relationship: has_functional_parent CHEBI:15891

[Term]
id: CHEBI:36257
name: taurocholate
alt_id: CHEBI:406788
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H44NO7S/h27H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBWWGRHZICKQGZ-UURIGQPFDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3919947 "Beilstein Registry Number"
is_a: CHEBI:23219
relationship: is_conjugate_base_of CHEBI:28865

[Term]
id: CHEBI:9407
name: taurochenodeoxycholate
def: "A bile acid taurine conjugate that has formula C26H44NO6S." []
synonym: "2-[(3alpha,7alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Taurochenodeoxycholate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H44NO6S/h27H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHTRKEVKTKCXOH-DBBRZANWDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3919127 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05465 "KEGG COMPOUND"
is_a: CHEBI:23219
relationship: is_conjugate_base_of CHEBI:16525

[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: "taurolithocholate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H44NO5S/h27H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBYUNVOYXHFVKC-QAXROMDIDO" EXACT InChIKey [ChEBI:]
xref: ChEBI:C02592 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H44NO6S/h27H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWDRATDZQPNJFN-YLZNEXOLDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3919126 "Beilstein Registry Number"
is_a: CHEBI:23219
relationship: is_conjugate_base_of CHEBI:9410

[Term]
id: CHEBI:36255
name: bile acid glycine conjugate
def: "Amide of a bile acid with glycine." []
synonym: "bile acid glycine conjugates" EXACT [ChEBI:]
is_a: CHEBI:36249

[Term]
id: CHEBI:29746
name: glycocholate
alt_id: CHEBI:24377
alt_id: CHEBI:14345
def: "A bile acid glycine conjugate that has formula C26H42NO6." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H42NO6/h27H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFDAIACWWDREDC-AKSVKMFCDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3739464 "Beilstein Registry Number"
xref: ChEBI:C01921 "KEGG COMPOUND"
is_a: CHEBI:36255
relationship: is_conjugate_base_of CHEBI:17687

[Term]
id: CHEBI:36252
name: glycochenodeoxycholate
alt_id: CHEBI:58664
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC26H42NO5/h27H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHCZAUBVMUEKKP-LSZAHGJKDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3730023 "Beilstein Registry Number"
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" EXACT [JCBN:]
synonym: "estrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oestran" EXACT [ChEBI:]
synonym: "C18H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCCC1CC[C@]1([H])[C@]2([H])CC[C@]2(C)CCC[C@@]12[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRXPVLPQNMUNNX-MHJRRCNVBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3125721 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02010000 "LIPID MAPS instance"
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" EXACT [JCBN:]
synonym: "5alpha-Oestran" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRXPVLPQNMUNNX-SUMCQTLJBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2553600 "Beilstein Registry Number"
is_a: CHEBI:23966

[Term]
id: CHEBI:20670
name: 5beta-estrane
def: "An estrane that has formula C18H30." []
synonym: "5beta-oestrane" EXACT [JCBN:]
synonym: "5beta-estrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "5beta-Oestran" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRXPVLPQNMUNNX-ARAZSQDJBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2553601 "Beilstein Registry Number"
is_a: CHEBI:23966

[Term]
id: CHEBI:36412
name: 19-norandrosterone
def: "A 17-oxo steroid that has formula C18H28O2." []
synonym: "19-Noreoiandrosterone" EXACT [ChemIDplus:]
synonym: "3alpha-hydroxy-5alpha-estran-17-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "19-Noretiocholanolone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOUIARGWRPHDBX-CQZDKXCPBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65556-19-6 "CAS Registry Number"
xref: Beilstein:3207262 "Beilstein Registry Number"
relationship: has_role CHEBI:26619
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:19168

[Term]
id: CHEBI:7466
name: nandrolone
alt_id: CHEBI:142013
def: "A 17beta-hydroxy steroid that has formula C18H26O2." []
synonym: "17beta-hydroxy-4-estren-3-one" EXACT [ChemIDplus:]
synonym: "(17beta)-17-hydroxyestr-4-en-3-one" EXACT [ChemIDplus:]
synonym: "19-Norandrostenolone" EXACT [ChemIDplus:]
synonym: "4-estren-17beta-ol-3-one" EXACT [ChemIDplus:]
synonym: "19-Nortestosterone" EXACT [ChemIDplus:]
synonym: "17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "17beta-hydroxy-19-nor-4-androsten-3-one" EXACT [ChemIDplus:]
synonym: "Nandrolone" EXACT [KEGG COMPOUND:]
synonym: "C18H26O2" RELATED FORMULA [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPAGDVCDWIYMMC-IZPLOLCNBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07254 "KEGG COMPOUND"
xref: ChemIDplus:434-22-0 "CAS Registry Number"
xref: Gmelin:1228044 "Gmelin Registry Number"
xref: KEGG COMPOUND:434-22-0 "CAS Registry Number"
xref: Beilstein:4690380 "Beilstein Registry Number"
xref: Beilstein:2055849 "Beilstein Registry Number"
xref: DrugBank:DB00984 "DrugBank"
relationship: has_role CHEBI:36413
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:47788
is_a: CHEBI:35343

[Term]
id: CHEBI:23965
name: estradiol
alt_id: CHEBI:424130
def: "A steroid hormone that has formula C18H24O2." []
synonym: "estra-1,3,5(10)-triene-3,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "oestradiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXZDWNPVJITMN-WKUFJEKOBY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26764
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:36834
is_a: CHEBI:36838

[Term]
id: CHEBI:17160
name: 17alpha-estradiol
alt_id: CHEBI:23961
alt_id: CHEBI:149018
alt_id: CHEBI:14217
alt_id: CHEBI:4862
def: "An estradiol that has formula C18H24O2." []
synonym: "estra-1,3,5(10)-triene-3,17alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-estradiol" EXACT [ChemIDplus:]
synonym: "estra-1,3,5(10)trien-3,17alpha-diol" EXACT [ChEBI:]
synonym: "estradiol-17alpha" EXACT [UniProt:]
synonym: "17alpha-Estradiol" EXACT [KEGG COMPOUND:]
synonym: "Estradiol-17alpha" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXZDWNPVJITMN-SFFUCWETBJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02010029 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:57-91-0 "CAS Registry Number"
xref: ChemIDplus:57-91-0 "CAS Registry Number"
xref: ChemIDplus:2698044 "Beilstein Registry Number"
xref: Gmelin:2190991 "Gmelin Registry Number"
xref: KEGG COMPOUND:57-91-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02537 "KEGG COMPOUND"
is_a: CHEBI:35342
is_a: CHEBI:23965

[Term]
id: CHEBI:16469
name: 17beta-estradiol
alt_id: CHEBI:14219
alt_id: CHEBI:23963
alt_id: CHEBI:42475
alt_id: CHEBI:127626
alt_id: CHEBI:4864
def: "The 17beta-isomer of estradiol." []
synonym: "17beta-oestradiol" EXACT [NIST Chemistry WebBook:]
synonym: "(17beta)-estra-1,3,5(10)-triene-3,17-diol" EXACT [ChemIDplus:]
synonym: "17beta-estra-1,3,5(10)-triene-3,17-diol" EXACT [NIST Chemistry WebBook:]
synonym: "estra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-estradiol" EXACT [NIST Chemistry WebBook:]
synonym: "17beta-estradiol" EXACT [NIST Chemistry WebBook:]
synonym: "estradiol-17beta" EXACT [UniProt:]
synonym: "ESTRADIOL" EXACT [MSDchem:]
synonym: "Estradiol" EXACT [KEGG COMPOUND:]
synonym: "Estradiol-17beta" EXACT [KEGG COMPOUND:]
synonym: "beta-Estradiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOXZDWNPVJITMN-ZBRFXRBCBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1914275 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02010001 "LIPID MAPS instance"
xref: CiteXplore:10438974 "PubMed citation"
xref: NIST Chemistry WebBook:50-28-2 "CAS Registry Number"
xref: Gmelin:290805 "Gmelin Registry Number"
xref: ChemIDplus:50-28-2 "CAS Registry Number"
xref: MSDchem:EST "MSDchem"
xref: KEGG COMPOUND:C00951 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-28-2 "CAS Registry Number"
is_a: CHEBI:35343
is_a: CHEBI:50114
is_a: CHEBI:23965

[Term]
id: CHEBI:4866
name: 17beta-estradiol 3-sulfate
def: "A steroid sulfate that has formula C18H24O5S." []
synonym: "estradiol-3-sulfate" EXACT [ChemIDplus:]
synonym: "estradiol 3-sulphate" EXACT [ChemIDplus:]
synonym: "Estradiol-17beta 3-sulfate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZIGLSSUDXBTLJ-UELNCLFHDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3220773 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08357 "KEGG COMPOUND"
xref: ChemIDplus:481-96-9 "CAS Registry Number"
xref: LIPID MAPS:LMST05020005 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:16158

[Term]
id: CHEBI:28744
name: 2-hydroxy-17beta-estradiol
alt_id: CHEBI:19637
alt_id: CHEBI:42267
alt_id: CHEBI:588841
alt_id: CHEBI:1155
def: "A 2-hydroxy steroid that has formula C18H24O3." []
synonym: "(17beta)-estra-1,3,5(10)-triene-2,3,17-triol" EXACT [ChemIDplus:]
synonym: "2-OH-estradiol" EXACT [ChemIDplus:]
synonym: "estra-1,3,5(10)-triene-2,3,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-OH-E2" EXACT [ChemIDplus:]
synonym: "2-OH-Estradiol" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyestradiol-17beta" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DILDHNKDVHLEQB-XSSYPUMDBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02010027 "LIPID MAPS instance"
xref: ChemIDplus:2219367 "Beilstein Registry Number"
xref: ChemIDplus:362-05-0 "CAS Registry Number"
xref: KEGG COMPOUND:362-05-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05301 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:36857

[Term]
id: CHEBI:16784
name: 6beta-hydroxy-17beta-estradiol
alt_id: CHEBI:476528
alt_id: CHEBI:2242
alt_id: CHEBI:12238
alt_id: CHEBI:20762
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" EXACT [KEGG COMPOUND:]
synonym: "6beta-hydroxyestradiol-17beta" EXACT [UniProt:]
synonym: "6beta-hydroxyestradiol-17beta" EXACT [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZZRQURPSRWTLG-UXCAXZQLBO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02010031 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03935 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:36851

[Term]
id: CHEBI:28955
name: 2-methoxy-17beta-estradiol
alt_id: CHEBI:173421
alt_id: CHEBI:42274
alt_id: CHEBI:1187
alt_id: CHEBI:19675
synonym: "2-Hydroxyestradol 2-methyl ether" EXACT [ChemIDplus:]
synonym: "Panzem" EXACT [ChemIDplus:]
synonym: "2-Methoxyestradiol-17beta" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQOQDQWUFQDJMK-SSTWWWIQBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:362-07-2 "CAS Registry Number"
xref: LIPID MAPS:LMST02010035 "LIPID MAPS instance"
xref: KEGG COMPOUND:362-07-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05302 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16469

[Term]
id: CHEBI:1188
name: 2-methoxy-17beta-estradiol 3-sulfate
is_a: CHEBI:16158
relationship: has_functional_parent CHEBI:16469

[Term]
id: CHEBI:4903
name: 17alpha-ethynylestradiol
alt_id: CHEBI:131241
def: "A 17-hydroxy steroid that has formula C20H24O2." []
synonym: "17alpha-Ethinyl estradiol" EXACT [KEGG COMPOUND:]
synonym: "Ethinylestradiol" EXACT [KEGG COMPOUND:]
synonym: "17-ethinyl-3,17-estradiol" EXACT [ChemIDplus:]
synonym: "17-ethinylestradiol" EXACT [ChemIDplus:]
synonym: "ethinyloestradiol" EXACT [ChemIDplus:]
synonym: "Ethinyl estradiol" EXACT [KEGG COMPOUND:]
synonym: "17-ethinyl-3,17-oestradiol" EXACT [ChemIDplus:]
synonym: "17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethynyl estradiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFPYWIDHMRZLRN-SLHNCBLABF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07534 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-63-6 "CAS Registry Number"
xref: ChemIDplus:2419975 "Beilstein Registry Number"
xref: DrugBank:DB00977 "DrugBank"
xref: LIPID MAPS:LMST02010036 "LIPID MAPS instance"
xref: ChemIDplus:57-63-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:36838

[Term]
id: CHEBI:8716
name: quinestrol
def: "An estrogen that has formula C25H32O2." []
synonym: "Quilea" EXACT BRAND_NAME [DrugBank:]
synonym: "quinestrolum" EXACT INN [ChemIDplus:]
synonym: "Estradiol-17-beta 3-cyclopentyl ether" EXACT [DrugBank:]
synonym: "quinestrol" RELATED INN [ChemIDplus:]
synonym: "3-(cyclopentyloxy)-17beta-ethynylestra-1,3,5(10)-trien-17-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quinestrol" EXACT [KEGG COMPOUND:]
synonym: "17alpha-Ethynylestradiol 3-cyclopentyl ether" EXACT [DrugBank:]
synonym: "17-alpha-Ethinylestradiol 3-cyclopentyl ether" EXACT [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])CCc4cc(OC5CCCC5)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWZUUYSISTUNDW-VAFBSOEGBG" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00576 "KEGG DRUG"
xref: KEGG COMPOUND:C07619 "KEGG COMPOUND"
xref: ChemIDplus:152-43-2 "CAS Registry Number"
xref: DrugBank:DB04575 "DrugBank"
xref: Patent:US3231567 "Patent"
xref: Beilstein:3038592 "Beilstein Registry Number"
xref: Patent:US3159543 "Patent"
xref: LIPID MAPS:LMST02010037 "LIPID MAPS instance"
xref: KEGG COMPOUND:152-43-2 "CAS Registry Number"
is_a: CHEBI:36838
relationship: has_functional_parent CHEBI:16469
is_a: CHEBI:50114

[Term]
id: CHEBI:6784
name: mestranol
def: "A 17beta-hydroxy steroid that has formula C21H26O2." []
synonym: "3-Methoxy-17alpha-ethynylestradiol" EXACT [NIST Chemistry WebBook:]
synonym: "17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol" EXACT [ChEBI:]
synonym: "Mestranol" EXACT [KEGG COMPOUND:]
synonym: "Ethynylestradiol 3-methyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol" EXACT [NIST Chemistry WebBook:]
synonym: "mestranol" RELATED INN [KEGG DRUG:]
synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene" EXACT [NIST Chemistry WebBook:]
synonym: "mestranolum" EXACT INN [ChemIDplus:]
synonym: "(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene" EXACT [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])CCc4cc(OC)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMSSROKUHAOUJS-MJCUULBUBS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00575 "KEGG DRUG"
xref: DrugBank:DB01357 "DrugBank"
xref: Beilstein:2625905 "Beilstein Registry Number"
xref: KEGG COMPOUND:72-33-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07618 "KEGG COMPOUND"
xref: ChemIDplus:72-33-3 "CAS Registry Number"
xref: Patent:US2666769 "Patent"
is_a: CHEBI:35343
relationship: has_functional_parent CHEBI:16469

[Term]
id: CHEBI:27974
name: estriol
alt_id: CHEBI:4869
alt_id: CHEBI:428137
alt_id: CHEBI:42467
alt_id: CHEBI:23969
def: "A 16alpha-hydroxy steroid that has formula C18H24O3." []
synonym: "16alpha-hydroxyestradiol" EXACT [NIST Chemistry WebBook:]
synonym: "Oestriol" EXACT [ChEBI:]
synonym: "(16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol" EXACT [NIST Chemistry WebBook:]
synonym: "oestriol" EXACT [NIST Chemistry WebBook:]
synonym: "Estriel" EXACT BRAND_NAME [DrugBank:]
synonym: "3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene" EXACT [NIST Chemistry WebBook:]
synonym: "estra-1,3,5(10)-triene-3,16alpha,17beta-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxyestrin" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5(10)-Estratriene-3,16-alpha,17beta-triol" EXACT [KEGG COMPOUND:]
synonym: "Estriol" EXACT [KEGG COMPOUND:]
synonym: "ESTRIOL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PROQIPRRNZUXQM-ZXXIGWHRBN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02010003 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:50-27-1 "CAS Registry Number"
xref: ChemIDplus:50-27-1 "CAS Registry Number"
xref: Beilstein:2508172 "Beilstein Registry Number"
xref: DrugBank:DB04573 "DrugBank"
xref: KEGG COMPOUND:50-27-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05141 "KEGG COMPOUND"
xref: MSDchem:ESL "MSDchem"
xref: KEGG DRUG:D00185 "KEGG DRUG"
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:17263
name: estrone
alt_id: CHEBI:442897
alt_id: CHEBI:23971
alt_id: CHEBI:4870
alt_id: CHEBI:14220
def: "An estrogen that has formula C18H22O2." []
synonym: "follicular hormone" EXACT [NIST Chemistry WebBook:]
synonym: "oestrone" EXACT [NIST Chemistry WebBook:]
synonym: "estrone" RELATED INN [DrugBank:]
synonym: "folliculin" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Estrone" EXACT [KEGG COMPOUND:]
synonym: "estrone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNXHEGUUPJUMQT-CBZIJGRNBW" EXACT InChIKey [ChEBI:]
xref: Patent:US1967351 "Patent"
xref: DrugBank:DB00655 "DrugBank"
xref: NIST Chemistry WebBook:53-16-7 "CAS Registry Number"
xref: Gmelin:542591 "Gmelin Registry Number"
xref: ChemIDplus:1915077 "Beilstein Registry Number"
xref: Patent:FR1305992 "Patent"
xref: ChemIDplus:53-16-7 "CAS Registry Number"
xref: KEGG DRUG:D00067 "KEGG DRUG"
xref: Patent:US1967350 "Patent"
xref: LIPID MAPS:LMST02010004 "LIPID MAPS instance"
xref: KEGG COMPOUND:53-16-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00468 "KEGG COMPOUND"
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:585955
alt_id: CHEBI:23972
alt_id: CHEBI:14221
def: "A steroid sulfate that has formula C18H22O5S." []
synonym: "estrone sulfate" EXACT [ChemIDplus:]
synonym: "estrone sulphate" EXACT [ChemIDplus:]
synonym: "3-hydroxyestra-1,3,5(10)-trien-17-one hydrogen sulphate" EXACT [ChemIDplus:]
synonym: "estrone hydrogen sulfate" EXACT [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: "estrone 3-sulfate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKKFKPJIXZFSSB-WVUOJNEIDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2399598 "Beilstein Registry Number"
xref: ChemIDplus:481-97-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02538 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17263
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWINWPBPEKHUOD-JPVZDGGYBJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02010032 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05298 "KEGG COMPOUND"
xref: KEGG COMPOUND:362-06-1 "CAS Registry Number"
xref: ChemIDplus:362-06-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17263
is_a: CHEBI:36857

[Term]
id: CHEBI:1189
name: 2-methoxyestrone
alt_id: CHEBI:419171
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHEUWNKSCXYKBU-QPWUGHHJBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05299 "KEGG COMPOUND"
xref: KEGG COMPOUND:362-08-3 "CAS Registry Number"
xref: LIPID MAPS:LMST02010033 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:17263

[Term]
id: CHEBI:1191
name: 2-methoxyestrone 3-sulfate
is_a: CHEBI:16158
relationship: has_functional_parent CHEBI:17263

[Term]
id: CHEBI:34859
name: mytatrienediol
def: "A 16beta-hydroxy steroid that has formula C20H28O3." []
synonym: "16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol" EXACT [KEGG COMPOUND:]
synonym: "17-alpha-Methylestriol 3-methyl ether" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOVXZFCPCSVSEM-NADOGSGZBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5108-94-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14242 "KEGG COMPOUND"
xref: KEGG COMPOUND:5108-94-1 "CAS Registry Number"
is_a: CHEBI:17354
is_a: CHEBI:35343
relationship: has_parent_hydride CHEBI:23966

[Term]
id: CHEBI:42309
name: equilin
alt_id: CHEBI:42304
alt_id: CHEBI:255859
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" EXACT [ChemIDplus:]
synonym: "7-Dehydroestrone" EXACT [ChemIDplus:]
synonym: "1,3,5,7-Estratetraen-3-ol-17-one" EXACT [NIST Chemistry WebBook:]
synonym: "EQUILIN" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKRLQDKEXYKHJB-HFTRVMKXBJ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02010026 "LIPID MAPS instance"
xref: ChemIDplus:474-86-2 "CAS Registry Number"
xref: Beilstein:2624302 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:474-86-2 "CAS Registry Number"
xref: KEGG DRUG:D04041 "KEGG DRUG"
xref: MSDchem:EQI "MSDchem"
xref: KEGG COMPOUND:474-86-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14392 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:23966
is_a: CHEBI:19168
is_a: CHEBI:36834

[Term]
id: CHEBI:32143
name: equilin sodium sulfate
relationship: has_functional_parent CHEBI:42309
is_a: CHEBI:16158

[Term]
id: CHEBI:50692
name: mifepristone
alt_id: CHEBI:6934
alt_id: CHEBI:40057
alt_id: CHEBI:159679
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: "RU-486" EXACT [KEGG COMPOUND:]
synonym: "Mifegyne" EXACT BRAND_NAME [DrugBank:]
synonym: "Mifeprex" EXACT BRAND_NAME [DrugBank:]
synonym: "Mifepristone" EXACT [KEGG COMPOUND:]
synonym: "mifepristona" EXACT INN [ChemIDplus:]
synonym: "mifepristonum" EXACT INN [ChemIDplus:]
synonym: "mifepristone" RELATED INN [ChemIDplus:]
synonym: "RU486" EXACT [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" EXACT [MSDchem:]
synonym: "C29H35NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]4(C)[C@@]2([H])CC[C@@]4(O)C#CC)c5ccc(cc5)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKHAHZOOUSRJNA-GCNJZUOMBS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00585 "KEGG DRUG"
xref: KEGG COMPOUND:C07652 "KEGG COMPOUND"
xref: Patent:US4386085 "Patent"
xref: Patent:EP57115 "Patent"
xref: ChemIDplus:84371-65-3 "CAS Registry Number"
xref: KEGG COMPOUND:84371-65-3 "CAS Registry Number"
xref: DrugBank:DB00834 "DrugBank"
xref: MSDchem:486 "MSDchem"
relationship: has_role CHEBI:50691
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:23966

[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)Cc4cc(O)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWUXBMIQPBEWFH-LQKBAPIOBA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01161 "KEGG DRUG"
xref: KEGG DRUG:129453-61-8 "CAS Registry Number"
xref: DrugBank:DB00947 "DrugBank"
xref: ChemIDplus:129453-61-8 "CAS Registry Number"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50792
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:7627
name: norethisterone
alt_id: CHEBI:287962
def: "A 17beta-hydroxy steroid that has formula C20H26O2." []
synonym: "Primolut-N" EXACT [KEGG DRUG:]
synonym: "17alpha-ethynyl-19-nor-4-androsten-17beta-ol-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "19-Norethisterone" EXACT [KEGG COMPOUND:]
synonym: "norethisterone" RELATED INN [KEGG DRUG:]
synonym: "17alpha-ethinyl-19-nortestosterone" EXACT [NIST Chemistry WebBook:]
synonym: "norethisterone" RELATED INN [ChEBI:]
synonym: "17beta-hydroxy-19-norpregn-4-en-20-yn-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "noretisterona" EXACT INN [ChemIDplus:]
synonym: "Camila" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "19-nor-17alpha-ethynyltestosterone" EXACT [NIST Chemistry WebBook:]
synonym: "Norethindrone" EXACT [KEGG COMPOUND:]
synonym: "19-Nor-17alpha-ethynyl-17beta-hydroxy-4-androsten-3-one" EXACT [KEGG COMPOUND:]
synonym: "Micronor" EXACT [KEGG DRUG:]
synonym: "17-ethynyl-17beta-hydroxyestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-estren-17alpha-ethynyl-17beta-ol-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "17alpha-ethinylestra-4-en-17beta-ol-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "norethisteronum" EXACT INN [ChemIDplus:]
synonym: "Norethisteron" EXACT [ChemIDplus:]
synonym: "C20H26O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4(O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIKNJXKGJWUCNN-XGXHKTLJBN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:68-22-4 "CAS Registry Number"
xref: ChemIDplus:68-22-4 "CAS Registry Number"
xref: Patent:US2744122 "Patent"
xref: KEGG DRUG:D00182 "KEGG DRUG"
xref: LIPID MAPS:LMST02030097 "LIPID MAPS instance"
xref: DrugBank:DB00717 "DrugBank"
xref: KEGG COMPOUND:C05028 "KEGG COMPOUND"
xref: KEGG COMPOUND:68-22-4 "CAS Registry Number"
xref: ChemIDplus:1915671 "Beilstein Registry Number"
xref: Patent:US2849462 "Patent"
is_a: CHEBI:35343
is_a: CHEBI:47788
relationship: has_parent_hydride CHEBI:23966
relationship: has_role CHEBI:49326

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-LWQAOISPBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8170826 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01040000 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-OWDZWQNUBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3204922 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-LKHYOGBDBQ" EXACT 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=1/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-UMKPQZCOBF" RELATED InChIKey [ChEBI:]
xref: Beilstein:4712006 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03910 "KEGG COMPOUND"
is_a: CHEBI:32955
relationship: has_parent_hydride CHEBI:26773

[Term]
id: CHEBI:27865
name: fucosterol
alt_id: CHEBI:585234
alt_id: CHEBI:24120
alt_id: CHEBI:5184
def: "A phytosterol that has formula C29H48O." []
synonym: "trans-24-Ethylidenecholesterol" EXACT [NIST Chemistry WebBook:]
synonym: "(24E)-stigmasta-5,24(28)-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "24E-ethylidene-cholest-5-en-3beta-ol" EXACT [LIPID MAPS:]
synonym: "Fucosterin" EXACT [NIST Chemistry WebBook:]
synonym: "(24E)-24-n-Propylidenecholesterol" EXACT [ChemIDplus:]
synonym: "(3beta,24E)-Stigmasta-5,24(28)-dien-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-Stigmasta-5,24(28)-dien-3beta-ol" EXACT [NIST Chemistry WebBook:]
synonym: "(3beta,24E)-stigmasta-5,24(28)-dien-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OSELKOCHBMDKEJ-JUGJNGJRBM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:17605-67-3 "CAS Registry Number"
xref: LIPID MAPS:LMST01040146 "LIPID MAPS instance"
xref: KEGG COMPOUND:17605-67-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08817 "KEGG COMPOUND"
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" EXACT [UniProt:]
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=1/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-UMKPQZCOBF" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03910 "KEGG COMPOUND"
is_a: CHEBI:32955
relationship: has_functional_parent CHEBI:27865

[Term]
id: CHEBI:28604
name: isofucosterol
alt_id: CHEBI:6016
alt_id: CHEBI:24895
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:35348
is_a: CHEBI:26125

[Term]
id: CHEBI:27693
name: sitosterol
alt_id: CHEBI:468122
alt_id: CHEBI:9170
alt_id: CHEBI:26692
def: "A phytosterol that has formula C29H50O." []
synonym: "(3beta)-Stigmast-5-en-3-ol" EXACT [ChemIDplus:]
synonym: "alpha-Dihydrofucosterol" EXACT [ChemIDplus:]
synonym: "22,23-Dihydrostigmasterol" EXACT [ChemIDplus:]
synonym: "Nimbosterol" EXACT [ChemIDplus:]
synonym: "(24R)-Ethylcholest-5-en-3beta-ol" EXACT [ChemIDplus:]
synonym: "(24R)-Stigmast-5-en-3beta-ol" EXACT [ChemIDplus:]
synonym: "Triastonal" EXACT [ChemIDplus:]
synonym: "(-)-beta-Sitosterol" EXACT [ChemIDplus:]
synonym: "24alpha-Ethylcholesterol" EXACT [ChemIDplus:]
synonym: "Cupreol" EXACT [ChemIDplus:]
synonym: "Azuprostat" EXACT [ChemIDplus:]
synonym: "beta-Sitosterin" EXACT [ChemIDplus:]
synonym: "stigmast-5-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Sitosterol" EXACT [KEGG COMPOUND:]
synonym: "Sitosterol" EXACT [KEGG COMPOUND:]
synonym: "C29H50O" 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](CC)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZJWDPNRJALLNS-VJSFXXLFBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83-46-5 "CAS Registry Number"
xref: Beilstein:1916156 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01040129 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:83-46-5 "CAS Registry Number"
xref: KEGG DRUG:D08518 "KEGG DRUG"
xref: KEGG COMPOUND:C01753 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:35348
relationship: has_role CHEBI:52303
relationship: has_role CHEBI:35821
is_a: CHEBI:26125

[Term]
id: CHEBI:28824
name: phytosterol
alt_id: CHEBI:519380
alt_id: CHEBI:8195
alt_id: CHEBI:26774
def: "A phytosterol that has formula C29H48O." []
synonym: "(22E)-stigmasta-5,22-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytosterol" EXACT [KEGG COMPOUND:]
synonym: "Stigmasterol" 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)\\C=C\\[C@@H](CC)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCXVJBMSMIARIN-PHZDYDNGBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83-48-7 "CAS Registry Number"
xref: Beilstein:2568182 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:83-48-7 "CAS Registry Number"
xref: LIPID MAPS:LMST01040123 "LIPID MAPS instance"
xref: KEGG COMPOUND:83-48-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05442 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:26773
is_a: CHEBI:35348
is_a: CHEBI:26125

[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" EXACT [ChemIDplus:]
synonym: "(Z)-24-ethylidenelophenol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPZCCMIISIBREI-JXMPMKKEBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01040144 "LIPID MAPS instance"
xref: Beilstein:3222151 "Beilstein Registry Number"
xref: ChemIDplus:11040-28-1 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "24-Methylene lophenol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSMKYRDCCSNYFM-AAGDOFLIBA" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030100 "LIPID MAPS instance"
xref: Beilstein:3655840 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11522 "KEGG COMPOUND"
is_a: CHEBI:36836
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-UNOJTMJMBE" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-OHWAHKCEBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:3204921 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKBHKNPLNHLYHT-XWEDIQBQBV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMDSENZCYXUARJ-YTJYYLLXBG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01060000 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMDSENZCYXUARJ-NPISUSDKBC" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMDSENZCYXUARJ-DICBMRKHBL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UACIBCPNAKBWHX-CTBOZYAPBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3125524 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UACIBCPNAKBWHX-YTLBIWTGBU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UACIBCPNAKBWHX-ROIMOXLHBU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTYOUOHIEXEYAW-ACOCQKODBM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTYOUOHIEXEYAW-HWCWPYSFBQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTYOUOHIEXEYAW-IJOMSEEBBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:21375 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-LHVCHFHMBL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-XPCNEENDBS" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMBQZIIUCVWOCD-UQHLGXRBBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08913 "KEGG COMPOUND"
xref: KEGG COMPOUND:126-18-1 "CAS Registry Number"
is_a: CHEBI:26606

[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" EXACT [ChemIDplus:]
synonym: "(25S)-5beta-spirostan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Parigenin" EXACT [ChemIDplus:]
synonym: "Sarsasapogenin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMBQZIIUCVWOCD-WWASVFFGBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:91757 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03963 "KEGG COMPOUND"
xref: KEGG COMPOUND:126-19-2 "CAS Registry Number"
xref: ChemIDplus:126-19-2 "CAS Registry Number"
is_a: CHEBI:26606

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCLLSOCDVMFDSK-FQXYYZOXBB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26606

[Term]
id: CHEBI:15574
name: nuatigenin
alt_id: CHEBI:18529
alt_id: CHEBI:7646
alt_id: CHEBI:10850
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" EXACT [ChEBI:]
synonym: "(20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol" EXACT [UniProt:]
synonym: "Nuatigenin" EXACT [KEGG COMPOUND:]
synonym: "(20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NELZMZLNTYWIPD-MLBSDYKWBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01090001 "LIPID MAPS instance"
xref: KEGG COMPOUND:6811-35-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04715 "KEGG COMPOUND"
is_a: CHEBI:26606

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-TYGTVKRDBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:90419 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-LTJXREHZBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:90420 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-JCKOLVSCBS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INLFWQCRAJUDCR-PDWAGFGXBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:90418 "Beilstein Registry Number"
is_a: CHEBI:35538

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=COVOPPXLDJVUSC-JPYPKGSXBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:94573 "Beilstein Registry Number"
xref: KEGG COMPOUND:511-34-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08896 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35539
is_a: CHEBI:36858
is_a: CHEBI:36836
is_a: CHEBI:38090

[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" EXACT [ChEBI:]
synonym: "aza-steroid" EXACT [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:35788
name: seco-steroid
synonym: "seco-steroids" EXACT [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:26616
name: seco-androstane
synonym: "seco-androstanes" EXACT [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:19876
alt_id: CHEBI:11690
alt_id: CHEBI:1376
def: "A seco-androstane that has formula C19H24O4." []
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 [UniProt:]
synonym: "3,4-Dihydroxy-9,10-secoandrosta-1,3,5(10)-triene-9,17-dione" EXACT [KEGG COMPOUND:]
synonym: "C19H24O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUHVBHDSVLKFNI-NJSLBKSFBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020062 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04793 "KEGG COMPOUND"
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:20049
alt_id: CHEBI:11819
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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRJXKKSJPNWKCP-XWKKIFRQDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04844 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMUJXIPRPXRPTP-VJIGRELXDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01618 "KEGG COMPOUND"
is_a: CHEBI:26616


[Term]
id: CHEBI:9460
name: testolactone
alt_id: CHEBI:553121
def: "A seco-androstane that has formula C19H24O3." []
synonym: "D-homo-17a-oxaandrosta-1,4-diene-3,17-dione" EXACT [ChemIDplus:]
synonym: "Teslac" EXACT [ChemIDplus:]
synonym: "1-dehydrotestololactone" EXACT [ChemIDplus:]
synonym: "13-hydroxy-3-oxo-13,17-secoandrosta-1,4-dien-17-oic acid delta-lactone" EXACT [ChemIDplus:]
synonym: "3-oxo-13,17-secoandrosta-1,4-dieno-17,13alpha-lactone" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(1)-testololactone" EXACT [ChemIDplus:]
synonym: "1,2-didehydrotestololactone" EXACT [ChemIDplus:]
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" EXACT [IUPAC:]
synonym: "Testolactone" EXACT [KEGG COMPOUND:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPEWUONYVDABNZ-DZBHQSCQBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:36921 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02197 "KEGG COMPOUND"
xref: KEGG COMPOUND:968-93-4 "CAS Registry Number"
xref: ChemIDplus:968-93-4 "CAS Registry Number"
xref: KEGG DRUG:D00153 "KEGG DRUG"
is_a: CHEBI:26616

[Term]
id: CHEBI:36818
name: seco-cholestane
synonym: "seco-cholestanes" EXACT [ChEBI:]
is_a: CHEBI:35788

[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" EXACT [UniProt:]
synonym: "Secalciferol" EXACT [KEGG COMPOUND:]
synonym: "24(R),25-Dihydroxyvitamin D3" EXACT [KEGG COMPOUND:]
synonym: "(24R)-24,25-dihydroxycholecalciferol" EXACT [LIPID MAPS:]
synonym: "24R,25(OH)2D3" EXACT [ChEBI:]
synonym: "(24R)-24,25-dihydroxyvitamin D3" EXACT [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" EXACT [ChEBI:]
synonym: "24R,25-dihydroxycholecalciferol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCKJYANJHNLEEP-XRWYNYHCBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:55721-11-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07712 "KEGG COMPOUND"
xref: Beilstein:4567039 "Beilstein Registry Number"
xref: LIPID MAPS:LMST03020273 "LIPID MAPS instance"
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:225294
alt_id: CHEBI:46283
alt_id: CHEBI:23170
def: "A vitamin D 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" EXACT [NIST Chemistry WebBook:]
synonym: "colecalciferol" EXACT [ChemIDplus:]
synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT [JCBN:]
synonym: "(+)-vitamin D3" EXACT [NIST Chemistry WebBook:]
synonym: "activated 7-dehydrocholesterol" EXACT [ChemIDplus:]
synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "vitamin D3" EXACT [ChEBI:]
synonym: "CC" RELATED [ChemIDplus:]
synonym: "Vitamin D3" EXACT [LIPID MAPS:]
synonym: "Cholecalciferol" EXACT [KEGG COMPOUND:]
synonym: "Vitamin D3" EXACT [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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYSXJUFSXHHAJI-YRZJJWOYBL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1267613 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:67-97-0 "CAS Registry Number"
xref: LIPID MAPS:LMST03020001 "LIPID MAPS instance"
xref: Beilstein:2339331 "Beilstein Registry Number"
xref: ChemIDplus:67-97-0 "CAS Registry Number"
xref: LIPID MAPS:LMST03020000 "LIPID MAPS instance"
xref: KEGG COMPOUND:67-97-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05443 "KEGG COMPOUND"
xref: MSDchem:VD3 "MSDchem"
is_a: CHEBI:36818
is_a: CHEBI:36853
is_a: CHEBI:27300

[Term]
id: CHEBI:47042
name: hydroxycalciol
synonym: "hydroxycholecalciferols" EXACT [ChEBI:]
synonym: "hydroxycalciol" EXACT [ChEBI:]
synonym: "hydroxycholecalciferol" EXACT [ChEBI:]
synonym: "hydroxycalciols" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:28940
is_a: CHEBI:36853

[Term]
id: CHEBI:17933
name: calcidiol
alt_id: CHEBI:3304
alt_id: CHEBI:225261
alt_id: CHEBI:13931
alt_id: CHEBI:46387
alt_id: CHEBI:19815
def: "A hydroxycalciol that has formula C27H44O2." []
synonym: "25-hydroxyvitamin D3" EXACT [ChEBI:]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol" EXACT [MSDchem:]
synonym: "calcifediolum" EXACT INN [ChEBI:]
synonym: "(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT [JCBN:]
synonym: "25(OH)D3" EXACT [ChEBI:]
synonym: "(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "calcifediol" EXACT INN [ChEBI:]
synonym: "25-hydroxycholecalciferol" EXACT [JCBN:]
synonym: "(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol" EXACT [ChemIDplus:]
synonym: "calcifediol" EXACT INN [ChEBI:]
synonym: "25-Hydroxyvitamin D3" EXACT [KEGG COMPOUND:]
synonym: "Calcifediol anhydrous" EXACT [KEGG COMPOUND:]
synonym: "Calcidiol" EXACT [KEGG COMPOUND:]
synonym: "Calcifediol" EXACT [KEGG COMPOUND:]
synonym: "3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWUBBDSIWDLEOM-DTOXIADCBI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST03020246 "LIPID MAPS instance"
xref: Beilstein:4270041 "Beilstein Registry Number"
xref: ChemIDplus:19356-17-3 "CAS Registry Number"
xref: DrugBank:DB00146 "DrugBank"
xref: KEGG COMPOUND:19356-17-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01561 "KEGG COMPOUND"
xref: MSDchem:VDY "MSDchem"
is_a: CHEBI:47042
relationship: has_role CHEBI:50646
relationship: has_role CHEBI:50733

[Term]
id: CHEBI:17823
name: calcitriol
alt_id: CHEBI:19209
alt_id: CHEBI:163252
alt_id: CHEBI:46435
alt_id: CHEBI:13932
alt_id: CHEBI:3307
def: "A hydroxycalciol that has formula C27H44O3." []
synonym: "(1S,3R,5Z,7E)-9,10-secocholesta-5,7,10-triene-1,3,25-triol" EXACT [MSDchem:]
synonym: "1alpha,25(OH)2D3" EXACT [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" EXACT [JCBN:]
synonym: "Rocaltrol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Decostriol" EXACT BRAND_NAME [DrugBank:]
synonym: "calcitriolum" EXACT INN [ChEBI:]
synonym: "1alpha,25-dihydroxycholecalciferol" EXACT [JCBN:]
synonym: "1,25-DHCC" EXACT [ChemIDplus:]
synonym: "calcitriol" RELATED INN [ChEBI:]
synonym: "Calcijex" EXACT BRAND_NAME [DrugBank:]
synonym: "(1alpha,3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-1,3,25-triol" EXACT [ChemIDplus:]
synonym: "1alpha,25-dihydroxyvitamin D3" EXACT [ChemIDplus:]
synonym: "5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMRQFYUYWCNGIN-NKMMMXOEBI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST03020258 "LIPID MAPS instance"
xref: KEGG DRUG:D00129 "KEGG DRUG"
xref: DrugBank:DB00136 "DrugBank"
xref: Beilstein:2227647 "Beilstein Registry Number"
xref: ChemIDplus:32222-06-3 "CAS Registry Number"
xref: MSDchem:VDX "MSDchem"
xref: KEGG COMPOUND:C01673 "KEGG COMPOUND"
xref: KEGG COMPOUND:32222-06-3 "CAS Registry Number"
is_a: CHEBI:47042
relationship: has_role CHEBI:50646
relationship: has_role CHEBI:50748
relationship: has_role CHEBI:50846
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:38808
relationship: has_role CHEBI:50733

[Term]
id: CHEBI:47214
name: (23S)-23,25-dihydroxycalciol
def: "A hydroxycalciol that has formula C27H44O3." []
synonym: "(23S)-23,25-dihydroxycholecalciferol" EXACT [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" EXACT [ChEBI:]
synonym: "23S,25(OH)2D3" EXACT [ChEBI:]
synonym: "23S,25-dihydroxycholecalciferol" EXACT [ChEBI:]
synonym: "(23S)-23,25-dihydroxyvitamin D3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVBPQHSRTHJMLM-WTHMTOCBBM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST03020272 "LIPID MAPS instance"
xref: Beilstein:6772199 "Beilstein Registry Number"
is_a: CHEBI:47042

[Term]
id: CHEBI:47799
name: calcitetrol
def: "A hydroxycalciol that has formula C27H44O4." []
synonym: "1alpha,24R,25(OH)3D3" EXACT [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" EXACT [ChEBI:]
synonym: "1alpha,24R,25-trihydroxycholecalciferol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFZKUWGUJVKMHC-UKBUZQLGBQ" EXACT 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,25,26-trihydroxyvitamin D3" EXACT [ChEBI:]
synonym: "(23S)-23,25,26-trihydroxycholecalciferol" EXACT [IUPAC:]
synonym: "23S,25,26(OH)3D3" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDIBDBUYVICGLY-VVFBGWIOBW" EXACT 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" EXACT [LIPID MAPS:]
synonym: "23S,25R,26(OH)3D3" EXACT [ChEBI:]
synonym: "(23S,25R)-23,25,26-trihydroxycholecalciferol" EXACT [IUPAC:]
synonym: "23S,25R,26-trihydroxycholecalciferol" EXACT [IUPAC:]
synonym: "23S,25R,26-trihydroxyvitamin D3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDIBDBUYVICGLY-CLKUJDLHBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST03020299 "LIPID MAPS instance"
xref: Beilstein:4578956 "Beilstein Registry Number"
is_a: CHEBI:47803

[Term]
id: CHEBI:47805
name: 25-hydroxy-24-oxocalciol
def: "An oxocalciol that has formula C27H42O3." []
synonym: "25-Hydroxy-24-oxocholecalciferol" EXACT [ChemIDplus:]
synonym: "24-oxo-25-hydroxyvitamin D3" EXACT [ChEBI:]
synonym: "25-Hydroxy-24-oxovitamin D3" EXACT [ChemIDplus:]
synonym: "24-oxocalcidiol" EXACT [ChEBI:]
synonym: "24-oxo-25(OH)D3" EXACT [ChEBI:]
synonym: "25-hydroxy-24-oxovitamin D3" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDZHNKIBJQESJA-AHMPPUFCBQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST03020164 "LIPID MAPS instance"
xref: ChemIDplus:74886-61-6 "CAS Registry Number"
xref: Beilstein:5628504 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1alpha,25-dihydroxy-24-oxovitamin D3" EXACT [LIPID MAPS:]
synonym: "24-oxo-1alpha,25-dihydroxycholecalciferol" EXACT [ChEBI:]
synonym: "1,25-Dihydroxy-24-oxo-vitamin D3" EXACT [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" EXACT [ChEBI:]
synonym: "24-Keto-1,25-dihydroxyvitamin D3" EXACT [ChemIDplus:]
synonym: "1alpha,25-dihydroxy-24-oxocholecalciferol" EXACT [LIPID MAPS:]
synonym: "24-oxo-1alpha,25-dihydroxyvitamin D3" EXACT [ChEBI:]
synonym: "24-Kdhvd3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWFQMABKLLTETH-YGQRWWDYBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76338-50-6 "CAS Registry Number"
xref: Beilstein:6005336 "Beilstein Registry Number"
xref: LIPID MAPS:LMST03020186 "LIPID MAPS instance"
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" EXACT [ChemIDplus:]
synonym: "1,23,25-Tov" EXACT [ChemIDplus:]
synonym: "24-oxo-1alpha,23,25(OH)3D3" EXACT [ChEBI:]
synonym: "24-oxo-23-hydroxycalcitriol" EXACT [ChEBI:]
synonym: "23-hydroxy-24-oxocalcitriol" EXACT [ChEBI:]
synonym: "24-oxo-1alpha,23,25-trihydroxyvitamin D3" EXACT [ChEBI:]
synonym: "1,23,25-Trihydroxy-24-oxocholecalciferol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARRIBDAUGOLZSJ-QEEPAQDXBU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87147-48-6 "CAS Registry Number"
xref: Beilstein:6011886 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "1,23-Dtnv-D3" EXACT [ChemIDplus:]
synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorvitamin D3" EXACT [LIPID MAPS:]
synonym: "tetranor 1alpha,23(OH)2D3" EXACT [ChEBI:]
synonym: "24,25,26,27-tetranor-1alpha,23-dihydroxyvitamin D3" EXACT [ChEBI:]
synonym: "1,23-Dihydroxy-24,25,26,27-tetranorvitamin D3" EXACT [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" EXACT [ChEBI:]
synonym: "1alpha,23-dihydroxy-24,25,26,27-tetranorcholecalciferol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKSLGXKBRJBRQD-NKLFQLIUBG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST03020020 "LIPID MAPS instance"
xref: Beilstein:5827948 "Beilstein Registry Number"
xref: ChemIDplus:97903-37-2 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "24,25,26,27-tetranor-23-oxo-1alpha-hydroxyvitamin B3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOVGFTJYESGAEA-NKLFQLIUBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8806414 "Beilstein Registry Number"
is_a: CHEBI:47042
is_a: CHEBI:47806

[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" EXACT [ChEBI:]
synonym: "(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcholecalciferol" EXACT [ChEBI:]
synonym: "25,26,27-trinor-23-ene-1alpha-hydroxyvitamin D3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLAROWCGUOELFW-MSGYDIBBBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:10493197 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBLYZRMZFUWLOZ-ZGYOENHKDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4552044 "Beilstein Registry Number"
xref: ChemIDplus:71204-89-2 "CAS Registry Number"
xref: LIPID MAPS:LMST03020013 "LIPID MAPS instance"
is_a: CHEBI:47042
relationship: is_conjugate_acid_of CHEBI:58715

[Term]
id: CHEBI:47806
name: oxocalciol
synonym: "oxocalciol" EXACT [ChEBI:]
synonym: "oxocholecalciferols" EXACT [ChEBI:]
synonym: "oxocalciols" EXACT [ChEBI:]
synonym: "oxocholecalciferol" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:28940
is_a: CHEBI:47836

[Term]
id: CHEBI:50749
name: calcipotriol
alt_id: CHEBI:31335
alt_id: CHEBI:43947
def: "A seco-cholestane that has formula C27H40O3." []
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: "Daivonex" EXACT BRAND_NAME [ChemIDplus:]
synonym: "calcipotriol" RELATED INN [DrugBank:]
synonym: "Calcipotriene" EXACT [KEGG DRUG:]
synonym: "Dovonex" EXACT BRAND_NAME [DrugBank:]
synonym: "Calcipotriol" EXACT [KEGG DRUG:]
synonym: "CALCIPOTRIOL" EXACT [MSDchem:]
synonym: "C27H40O3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3=C)[C@H](C)\\C=C\\[C@@H](O)C4CC4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWQQLNNNIPYSNX-UROSTWAQBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST03020106 "LIPID MAPS instance"
xref: KEGG DRUG:112965-21-6 "CAS Registry Number"
xref: Patent:WO8700834 "Patent"
xref: Patent:US4866048 "Patent"
xref: ChemIDplus:112965-21-6 "CAS Registry Number"
xref: KEGG DRUG:D01125 "KEGG DRUG"
xref: DrugBank:DB02300 "DrugBank"
xref: MSDchem:MC9 "MSDchem"
relationship: has_role CHEBI:50748
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" EXACT [ChemIDplus:]
synonym: "AT 10" EXACT [ChemIDplus:]
synonym: "Dihydrotachysterol" EXACT [KEGG COMPOUND:]
synonym: "(3S,5E,7E,10S,22E)-9,10-secoergosta-5,7,22-trien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihidrotaquisterol" EXACT INN [ChemIDplus:]
synonym: "dihydrotachysterolum" EXACT INN [ChemIDplus:]
synonym: "Vitamin D4" EXACT [DrugBank:]
synonym: "dihydrotachysterol" RELATED INN [ChemIDplus:]
synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3/C[C@@H](O)CC[C@@H]3C)[C@H](C)\\C=C\\[C@H](C)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILYCWAKSDCYMBB-OPCMSESCBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:67-96-9 "CAS Registry Number"
xref: DrugBank:DB01070 "DrugBank"
xref: KEGG DRUG:D00299 "KEGG DRUG"
xref: LIPID MAPS:LMST03010056 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06957 "KEGG COMPOUND"
is_a: CHEBI:27300
is_a: CHEBI:36818
is_a: CHEBI:36853

[Term]
id: CHEBI:7931
name: paricalcitol
def: "A seco-cholestane that has formula C27H44O3." []
synonym: "19-Nor-1alpha,25-dihydroxyvitamin D2" EXACT [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: "Paricalcitol" EXACT [KEGG COMPOUND:]
synonym: "Zemplar" EXACT BRAND_NAME [DrugBank:]
synonym: "paricalcitol" RELATED INN [KEGG DRUG:]
synonym: "C27H44O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC[C@@]2([H])C(\\CCC[C@]12C)=C\\C=C3\\C[C@@H](O)C[C@H](O)C3)[C@H](C)\\C=C\\[C@H](C)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPKAHTKRCLCHEA-UBFJEZKGBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08127 "KEGG COMPOUND"
xref: ChemIDplus:131918-61-1 "CAS Registry Number"
xref: KEGG COMPOUND:131918-61-1 "CAS Registry Number"
xref: KEGG DRUG:D00930 "KEGG DRUG"
xref: DrugBank:DB00910 "DrugBank"
xref: Patent:EP387077 "Patent"
xref: Patent:US5587497 "Patent"
is_a: CHEBI:36818
is_a: CHEBI:36853
relationship: has_functional_parent CHEBI:28934
relationship: has_role CHEBI:50827

[Term]
id: CHEBI:36819
name: seco-ergostane
synonym: "seco-ergostanes" EXACT [ChEBI:]
is_a: CHEBI:35788

[Term]
id: CHEBI:28934
name: vitamin D2
alt_id: CHEBI:530124
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" EXACT [LIPID MAPS:]
synonym: "ergocalciferol" EXACT INN [ChEBI:]
synonym: "ergocalciferol" EXACT INN [ChEBI:]
synonym: "Vitamina D2" EXACT [ChEBI:]
synonym: "oleovitamin D2" EXACT [NIST Chemistry WebBook:]
synonym: "calciferol" EXACT [NIST Chemistry WebBook:]
synonym: "(3beta,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "viosterol" EXACT [ChemIDplus:]
synonym: "ercalciol" EXACT [JCBN:]
synonym: "activated ergosterol" EXACT [ChemIDplus:]
synonym: "(5Z,7E,22E)-(3S)-9,10-secoergosta-5,7,10(19),22-tetraen-3-ol" EXACT [JCBN:]
synonym: "ergocalciferolum" EXACT INN [ChEBI:]
synonym: "Vitamin D2" EXACT [KEGG COMPOUND:]
synonym: "Ergocalciferol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MECHNRXZTMCUDQ-RKHKHRCZBW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00153 "DrugBank"
xref: Patent:US2030792 "Patent"
xref: Patent:US1902785 "Patent"
xref: Patent:US1680818 "Patent"
xref: NIST Chemistry WebBook:50-14-6 "CAS Registry Number"
xref: LIPID MAPS:LMST03010001 "LIPID MAPS instance"
xref: ChemIDplus:50-14-6 "CAS Registry Number"
xref: LIPID MAPS:LMST03010000 "LIPID MAPS instance"
xref: Patent:US1871136 "Patent"
xref: Gmelin:1310395 "Gmelin Registry Number"
xref: Beilstein:1916682 "Beilstein Registry Number"
xref: KEGG DRUG:D00187 "KEGG DRUG"
xref: KEGG COMPOUND:50-14-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05441 "KEGG COMPOUND"
is_a: CHEBI:36819
is_a: CHEBI:36853
relationship: has_role CHEBI:50733
relationship: has_role CHEBI:50646
relationship: has_role CHEBI:33288
is_a: CHEBI:27300

[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" EXACT [ChEBI:]
synonym: "22,23-dihydroergocalciferol" EXACT [JCBN:]
synonym: "(24S)-methylcalciol" EXACT [JCBN:]
synonym: "22,23-dihydroercalciol" EXACT [JCBN:]
synonym: "(5Z,7E)-(3S)-9,10-secoergosta-5,7,10(19)-trien-3-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIPPFEXMRDPFBK-JPWDPSJFBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:511-28-4 "CAS Registry Number"
xref: Beilstein:3221782 "Beilstein Registry Number"
xref: LIPID MAPS:LMST03030001 "LIPID MAPS instance"
is_a: CHEBI:27300
is_a: CHEBI:36853
is_a: CHEBI:36819

[Term]
id: CHEBI:26761
name: steroid antibiotic
is_a: CHEBI:49319
is_a: CHEBI:35341

[Term]
id: CHEBI:50160
name: steroid acid anion
synonym: "steroid acid anions" EXACT [ChEBI:]
is_a: CHEBI:35341

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC22H29O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBKZPPIHUVSDNM-LKCFEDHXDC" EXACT InChIKey [ChEBI:]
xref: Beilstein:6282718 "Beilstein Registry Number"
is_a: CHEBI:50160
relationship: is_conjugate_base_of CHEBI:50156

[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:5120
name: fluoxymesterone
alt_id: CHEBI:477718
def: "An anabolic androgenic steroid that has formula C20H29FO3." []
synonym: "fluoxymesterone" RELATED INN [ChemIDplus:]
synonym: "fluoxymesterone" RELATED INN [ChEBI:]
synonym: "fluoxymesteronum" EXACT INN [ChEBI:]
synonym: "17alpha-Methyl-9alpha-fluoro-11beta-hydroxytesterone" EXACT [ChemIDplus:]
synonym: "9-Fluoro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one" EXACT [ChemIDplus:]
synonym: "fluoximesterona" EXACT INN [ChEBI:]
synonym: "11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-4-androster-3-one" EXACT [ChemIDplus:]
synonym: "Testosterone, 9-fluoro-11beta-hydroxy-17-methyl-" EXACT [ChemIDplus:]
synonym: "9-fluoro-11beta,17beta-dihydroxy-17alpha-methylandrost-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9alpha-Fluoro-11beta-hydroxy-17-methyltestosterone" EXACT [ChemIDplus:]
synonym: "C20H29FO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]2(C)O)[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]13F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLRFCQOZQXIBAB-RBZZARIABG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST02020025 "LIPID MAPS instance"
xref: Beilstein:2008796 "Beilstein Registry Number"
xref: KEGG DRUG:D00327 "KEGG DRUG"
xref: DrugBank:DB01185 "DrugBank"
xref: Patent:US2813881 "Patent"
xref: ChemIDplus:76-43-7 "CAS Registry Number"
is_a: CHEBI:50786
relationship: has_role CHEBI:35610
is_a: CHEBI:35343
is_a: CHEBI:35346
is_a: CHEBI:50830
is_a: CHEBI:47909

[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
alt_id: CHEBI:521058
def: "A fluorinated steroid that has formula C24H31FO6." []
synonym: "Flunisolide" EXACT [KEGG COMPOUND:]
synonym: "flunisolide" RELATED INN [ChEBI:]
synonym: "flunisolida" EXACT INN [ChEBI:]
synonym: "flunisolidum" EXACT 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@@]4(C)[C@@]2([H])C[C@H]5OC(C)(C)O[C@@]45C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSFJVAJPIHIPKU-XWCQMRHXBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07005 "KEGG COMPOUND"
xref: ChemIDplus:3385-03-3 "CAS Registry Number"
xref: DrugBank:DB00180 "DrugBank"
xref: Patent:GB933867 "Patent"
xref: Patent:US3124571 "Patent"
xref: Patent:US3126375 "Patent"
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:35472
relationship: has_role CHEBI:49167
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" EXACT [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:7820
name: oxandrolone
def: "An oxa-steroid that has formula C19H30O3." []
synonym: "oxandrolona" EXACT INN [ChemIDplus:]
synonym: "Oxandrolone" EXACT [KEGG COMPOUND:]
synonym: "17beta-hydroxy-17alpha-methyl-2-oxa-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxandrolone" RELATED INN [KEGG DRUG:]
synonym: "oxandrolonum" EXACT INN [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSLJIVKCVHQPLV-PEMPUTJUBY" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00621 "DrugBank"
xref: Beilstein:5480667 "Beilstein Registry Number"
xref: KEGG DRUG:D00462 "KEGG DRUG"
is_a: CHEBI:47788
is_a: CHEBI:50917
is_a: CHEBI:35343
is_a: CHEBI:50786

[Term]
id: CHEBI:52035
name: sulfooxy steroid
synonym: "steroid sulfates" RELATED [ChEBI:]
synonym: "sulfooxy steroids" EXACT [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" EXACT [ChEBI:]
synonym: "corticoides" EXACT [ChEBI:]
synonym: "corticosteroides" EXACT [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" EXACT [ChEBI:]
synonym: "corticosteroid hormones" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:36699

[Term]
id: CHEBI:8382
name: prednisone
alt_id: CHEBI:127229
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: "1,2-Dehydrocortisone" EXACT [ChemIDplus:]
synonym: "prednisone" RELATED INN [ChEBI:]
synonym: "1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione" EXACT [ChemIDplus:]
synonym: "prednisonum" EXACT 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" EXACT [ChemIDplus:]
synonym: "Prednisone" EXACT [KEGG COMPOUND:]
synonym: "Dehydrocortisone" EXACT [ChEBI:]
synonym: "prednisona" EXACT INN [ChemIDplus:]
synonym: "C21H26O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C(=O)C[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWBN" EXACT InChIKey [ChEBI:]
xref: Patent:US3134718 "Patent"
xref: DrugBank:DB00635 "DrugBank"
xref: KEGG COMPOUND:C07370 "KEGG COMPOUND"
xref: Beilstein:2065301 "Beilstein Registry Number"
xref: Patent:US2897216 "Patent"
xref: CiteXplore:10438974 "PubMed citation"
xref: ChemIDplus:53-03-2 "CAS Registry Number"
xref: Patent:US2579479 "Patent"
xref: Patent:US2837464 "Patent"
is_a: CHEBI:47788
is_a: CHEBI:36885
is_a: CHEBI:47787
is_a: CHEBI:35344
is_a: CHEBI:35342
is_a: CHEBI:24261
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:35472
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35705

[Term]
id: CHEBI:34655
name: cortancyl
def: "A steroid ester that has formula C23H28O6." []
synonym: "Prednisone 21-acetate" EXACT [KEGG COMPOUND:]
synonym: "21-Acetoxy-17alpha-hydroxypregna-1,4-diene-3,11,20-trione" EXACT [KEGG COMPOUND:]
synonym: "delta'-Dehydrocortisone acetate" EXACT [ChemIDplus:]
synonym: "delta1-Cortisone-21-acetate" EXACT [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" EXACT [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@@]4(C)[C@@]2([H])CC[C@]4(O)C(=O)COC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOVRKLZUVNCBIP-RFZYENFJBM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00635 "DrugBank"
xref: KEGG COMPOUND:C14668 "KEGG COMPOUND"
xref: ChemIDplus:125-10-0 "CAS Registry Number"
xref: Beilstein:2342061 "Beilstein Registry Number"
is_a: CHEBI:47880
relationship: has_functional_parent CHEBI:8382

[Term]
id: CHEBI:25354
name: mineralocorticoid
def: "Mineralocorticoids are a class of steroid hormones that regulate water and electrolyte metabolism." []
synonym: "mineralocorticoids" EXACT [ChEBI:]
is_a: CHEBI:36699

[Term]
id: CHEBI:53030
name: oxysterol
def: "An oxygenated derivative of cholesterol" []
synonym: "oxysterols" EXACT [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:47880
name: steroid ester
alt_id: CHEBI:26762
synonym: "steroid esters" EXACT [ChEBI:]
is_a: CHEBI:35701
is_a: CHEBI:35341

[Term]
id: CHEBI:47887
name: steroid acid ester
synonym: "steroid acid esters" EXACT [ChEBI:]
is_a: CHEBI:47880

[Term]
id: CHEBI:6723
name: megestrol acetate
def: "A steroid ester that has formula C24H32O4." []
synonym: "6-Methyl-6-dehydro-17alpha-acetoxyprogesterone" EXACT [ChemIDplus:]
synonym: "6-Methyl-delta(sup 6)-dehydro-17alpha-acetoxyprogesterone" EXACT [ChemIDplus:]
synonym: "17-Acetoxy-6-methylpregna-4,6-diene-3,20-dione" EXACT [ChemIDplus:]
synonym: "Megestil" EXACT BRAND_NAME [DrugBank:]
synonym: "Megestin" EXACT BRAND_NAME [DrugBank:]
synonym: "6-Methyl-17alpha-hydroxy-delta(sup 6)-progesterone acetate" EXACT [ChemIDplus:]
synonym: "17alpha-Acetoxy-6-dehydro-6-methylprogesterone" EXACT [ChemIDplus:]
synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione 17-acetate" EXACT [ChemIDplus:]
synonym: "6-Methyl-17alpha-acetoxypregna-4,6-diene-3,20-dione" EXACT [ChemIDplus:]
synonym: "6-Methyl-delta(sup 4,6)-pregnadien-17alpha-ol-3,20-dione acetate" EXACT [ChemIDplus:]
synonym: "17alpha-Hydroxy-6-methylpregna-4,6-diene-3,20-dione acetate" EXACT [ChemIDplus:]
synonym: "3,20-dioxopregna-4,6-dien-17-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Dehydro-6-methyl-17alpha-acetoxyprogesterone" EXACT [ChemIDplus:]
synonym: "Megace" EXACT BRAND_NAME [DrugBank:]
synonym: "Maygace" EXACT BRAND_NAME [DrugBank:]
synonym: "Megestat" EXACT 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=CC4=CC(=O)CC[C@]24C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=URXWVWVPMJSAJD-KOORYGTMBS" EXACT InChIKey [ChEBI:]
xref: Patent:US3356573 "Patent"
xref: KEGG DRUG:D00952 "KEGG DRUG"
xref: Patent:US3400137 "Patent"
xref: KEGG COMPOUND:C08151 "KEGG COMPOUND"
xref: Patent:US2891079 "Patent"
xref: Patent:GB870286 "Patent"
xref: DrugBank:DB00351 "DrugBank"
xref: Beilstein:1917291 "Beilstein Registry Number"
xref: ChemIDplus:595-33-5 "CAS Registry Number"
is_a: CHEBI:47880
relationship: has_functional_parent CHEBI:6722

[Term]
id: CHEBI:6716
name: medroxyprogesterone acetate
alt_id: CHEBI:134608
def: "A steroid ester that has formula C24H34O4." []
synonym: "Medroxyprogesterone acetate" EXACT [KEGG COMPOUND:]
synonym: "Metigestrona" EXACT [ChemIDplus:]
synonym: "6-alpha-Methyl-17-alpha-acetoxyprogesterone" EXACT [KEGG COMPOUND:]
synonym: "Methylacetoxyprogesterone" EXACT [ChemIDplus:]
synonym: "(6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-dione" EXACT [ChemIDplus:]
synonym: "17-Acetoxy-6alpha-methylprogesterone" EXACT [ChemIDplus:]
synonym: "6alpha-Methyl-17-acetoxy progesterone" EXACT [ChemIDplus:]
synonym: "Medroxyprogesterone 17-acetate" EXACT [ChemIDplus:]
synonym: "17alpha-Hydroxy-6alpha-methylprogesterone acetate" EXACT [ChemIDplus:]
synonym: "6-alpha-Methyl-17-alpha-hydroxyprogesterone acetate" EXACT [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" EXACT [ChemIDplus:]
synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone acetate" EXACT [ChemIDplus:]
synonym: "Medroxyacetate progesterone" EXACT [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@@]4(C)[C@@]2([H])CC[C@]4(OC(C)=O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSGAAPLEWMOORI-PEINSRQWBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:71-58-9 "CAS Registry Number"
xref: DrugBank:DB00603 "DrugBank"
xref: KEGG COMPOUND:C08150 "KEGG COMPOUND"
xref: Beilstein:2066112 "Beilstein Registry Number"
xref: KEGG DRUG:D00951 "KEGG DRUG"
relationship: has_functional_parent CHEBI:6715
is_a: CHEBI:47880

[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" EXACT [ChemIDplus:]
synonym: "19-Nor-17alpha-pregn-4-en-20-yne-3beta,17-diol diacetate" EXACT [ChemIDplus:]
synonym: "17alpha-Ethynylestr-4-ene-3beta,17beta-diol acetate" EXACT [ChemIDplus:]
synonym: "3beta, 17beta-Diacetoxy-17alpha-ethynyl-4-oestrene" EXACT [ChemIDplus:]
synonym: "17alpha-Ethynyl-3,17-dihydroxy-4-estrene diacetate" EXACT [ChemIDplus:]
synonym: "3beta,17beta-Diacetoxy-19-nor-17alpha-pregn-4-en-20-yne" EXACT [ChemIDplus:]
synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethynodiol diacetate" EXACT [KEGG COMPOUND:]
synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha-Ethynyl-4-estrene-3beta,17beta-diol diacetate" EXACT [ChemIDplus:]
synonym: "C24H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4(OC(C)=O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONKUMRGIYFNPJW-KIEAKMPYBP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00823 "DrugBank"
xref: LIPID MAPS:LMST02030124 "LIPID MAPS instance"
xref: ChemIDplus:297-76-7 "CAS Registry Number"
xref: KEGG DRUG:D01294 "KEGG DRUG"
xref: Beilstein:3040143 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12724 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:50785
relationship: has_role CHEBI:50739
relationship: has_role CHEBI:49323
is_a: CHEBI:47880

[Term]
id: CHEBI:31523
name: dromostanolone propionate
def: "A steroid ester that has formula C23H36O3." []
synonym: "Blackburn Compound" EXACT [DrugBank:]
synonym: "2alpha-methyl-3-oxo-5alpha-androstan-17beta-yl propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Drostanolone propionate" EXACT [ChemIDplus:]
synonym: "2MDTP" EXACT [ChemIDplus:]
synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one propionate" EXACT [ChemIDplus:]
synonym: "Testosterone, 4,5alpha-dihydro-2alpha-methyl-, propionate" EXACT [ChemIDplus:]
synonym: "2alpha-Methyl-4,5-dihydrotestosterone propionate" EXACT [ChemIDplus:]
synonym: "2M-DHTP" EXACT [ChemIDplus:]
synonym: "Medrotestrone propanoate" EXACT [ChemIDplus:]
synonym: "Medrotestrone propionate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOTIQUSPUUHHEH-UXOVVSIBBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3161958 "Beilstein Registry Number"
xref: DrugBank:DB00858 "DrugBank"
xref: ChemIDplus:521-12-0 "CAS Registry Number"
xref: KEGG DRUG:D01534 "KEGG DRUG"
is_a: CHEBI:47880
relationship: has_functional_parent CHEBI:34838
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:50815
name: norgestimate
def: "A steroid ester that has formula C23H31NO3." []
synonym: "(3E)-17alpha-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17beta-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "norgestimato" EXACT INN [ChemIDplus:]
synonym: "Dexnorgestrel acetime" EXACT [ChemIDplus:]
synonym: "d-13beta-Ethyl-17alpha-ethynyl-17beta-acetoxygon-4-en-3-one oxime" EXACT [ChemIDplus:]
synonym: "(+)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one oxime acetate (ester)" EXACT [ChemIDplus:]
synonym: "(17alpha)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime" EXACT [ChemIDplus:]
synonym: "norgestimate" RELATED INN [ChEBI:]
synonym: "norgestimatum" EXACT INN [ChemIDplus:]
synonym: "C23H31NO3" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CC\\C(C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(CC)[C@@]3([H])CC[C@@]4(OC(C)=O)C#C)=N/O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIQQMECNKUGGKA-NMYWJIRABS" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00957 "DrugBank"
xref: Patent:DE2633210 "Patent"
xref: ChemIDplus:35189-28-7 "CAS Registry Number"
xref: KEGG DRUG:D05209 "KEGG DRUG"
xref: Patent:US4027019 "Patent"
relationship: has_role CHEBI:49323
relationship: has_role CHEBI:50745
is_a: CHEBI:47880

[Term]
id: CHEBI:7907
name: pancuronium
alt_id: CHEBI:406486
alt_id: CHEBI:340261
alt_id: CHEBI:569512
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVEAYVLWDAFXET-XGHATYIMBM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6196640 "PubMed citation"
relationship: has_role CHEBI:51371
is_a: CHEBI:47880

[Term]
id: CHEBI:35915
name: sterol ester
alt_id: CHEBI:13220
alt_id: CHEBI:9268
alt_id: CHEBI:15115
alt_id: CHEBI:26770
alt_id: CHEBI:9269
alt_id: CHEBI:26772
synonym: "Sterol ester" EXACT [KEGG COMPOUND:]
synonym: "steryl ester" EXACT [UniProt:]
synonym: "Steryl ester" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01958 "KEGG COMPOUND"
is_a: CHEBI:47880

[Term]
id: CHEBI:52393
name: episterol ester
synonym: "episterol esters" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:35915
relationship: has_functional_parent CHEBI:50586

[Term]
id: CHEBI:52394
name: lanosterol ester
synonym: "lanosterol esters" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:35915
relationship: has_functional_parent CHEBI:16521

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKYFEOWQCCNWLB-GYZZQDEEBO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQYLHZCSMYSLQS-MMTWXXDWBT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52394

[Term]
id: CHEBI:16158
name: steroid sulfate
alt_id: CHEBI:15110
alt_id: CHEBI:9264
alt_id: CHEBI:26760
synonym: "steroid sulfates" RELATED [ChEBI:]
is_a: CHEBI:26819
is_a: CHEBI:25704
is_a: CHEBI:35915

[Term]
id: CHEBI:35350
name: hydroxy steroid
alt_id: CHEBI:24748
alt_id: CHEBI:5814
synonym: "hydroxy steroids" EXACT [ChEBI:]
synonym: "hydroxysteroids" EXACT [ChEBI:]
synonym: "Hydroxysteroid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02159 "KEGG COMPOUND"
is_a: CHEBI:35341

[Term]
id: CHEBI:23897
name: ecdysteroid
synonym: "ecdysteroids" EXACT [ChEBI:]
is_a: CHEBI:35350
is_a: CHEBI:35789

[Term]
id: CHEBI:26124
name: phytosteroid
synonym: "phytosteroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:22921
name: brassinosteroid
synonym: "brassinosteroids" EXACT [ChEBI:]
is_a: CHEBI:26124

[Term]
id: CHEBI:27722
name: 24-epi-brassinolide
alt_id: CHEBI:1308
alt_id: CHEBI:19808
def: "A brassinosteroid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXVMHGVQKLDRKH-QHBHMFGVBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11049 "KEGG COMPOUND"
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 brassinosteroid that has formula C28H48O6." []
synonym: "(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXVMHGVQKLDRKH-KNBKMWSGBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3633298 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01140001 "LIPID MAPS instance"
xref: ChemIDplus:72962-43-7 "CAS Registry Number"
xref: KEGG COMPOUND:C08814 "KEGG COMPOUND"
xref: KEGG COMPOUND:72962-43-7 "CAS Registry Number"
is_a: CHEBI:36858
is_a: CHEBI:36835
is_a: CHEBI:36863
is_a: CHEBI:36866
relationship: has_role CHEBI:26157
is_a: CHEBI:22921
relationship: has_role CHEBI:26158

[Term]
id: CHEBI:23051
name: castasterone
def: "A brassinosteroid 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYUIKSFYFRVQLF-YLNAYWRABS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030129 "LIPID MAPS instance"
xref: ChemIDplus:80736-41-0 "CAS Registry Number"
xref: Beilstein:3657132 "Beilstein Registry Number"
is_a: CHEBI:22921
is_a: CHEBI:36858
is_a: CHEBI:36835
is_a: CHEBI:36863
is_a: CHEBI:36866
is_a: CHEBI:36883
relationship: has_role CHEBI:26157

[Term]
id: CHEBI:20712
name: 6-deoxocastasterone
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXBLCLVRWCLEOX-BFYSZXNBBH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030127 "LIPID MAPS instance"
xref: Beilstein:5097016 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:23051

[Term]
id: CHEBI:20760
name: 6alpha-hydroxy-6-deoxocastasterone
def: "A 6alpha-hydroxy steroid that has formula C28H50O5." []
synonym: "6alpha-Hydroxycastasterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVXIEYXJQSRIAC-KLUYZAHOBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030128 "LIPID MAPS instance"
xref: Beilstein:8075141 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:23051
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSVPGVHCEQDJCZ-VGEHDTSWBK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030132 "LIPID MAPS instance"
xref: Beilstein:7416517 "Beilstein Registry Number"
is_a: CHEBI:26124
is_a: CHEBI:36836
is_a: CHEBI:36863
is_a: CHEBI:36883

[Term]
id: CHEBI:20714
name: 6-deoxycathasterone
synonym: "6-Deoxocathasterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHZKWZJLUNXOSN-YUZBOUAZBU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030124 "LIPID MAPS instance"
xref: Beilstein:7878139 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:23057

[Term]
id: CHEBI:26118
name: phytoecdysteroid
synonym: "phytoecdysteroids" EXACT [ChEBI:]
is_a: CHEBI:26124

[Term]
id: CHEBI:27495
name: inokosterone
alt_id: CHEBI:24831
alt_id: CHEBI:5925
def: "A 14alpha-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQNVCUBPURTQPQ-GYVHUXHABU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15130-85-5 "CAS Registry Number"
xref: Beilstein:7753493 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08819 "KEGG COMPOUND"
xref: KEGG COMPOUND:15130-85-5 "CAS Registry Number"
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 14alpha-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJISPMMPECVLMY-CSUDGKPCBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:20512-31-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08829 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEFMTBQZWMUASH-IILZZRPCBU" EXACT 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:26198
alt_id: CHEBI:623057
alt_id: CHEBI:8316
def: "A 5beta-hydroxy steroid that has formula C27H44O8." []
synonym: "2beta,3beta,5beta,14,20,22R,25-heptahydroxycholest-7-en-6-one" EXACT [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:]
synonym: "[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C27H44O8/c1-22(2,32)9-8-20(30)25(5,33)19-7-11-26(34)16-12-21(31)27(35)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-20,28-30,32-35H,6-11,13-14H2,1-5H3/t15-,17-,18+,19-,20+,23+,24+,25+,26+,27+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMFLGNRCCFYOKL-ACCCYTKYBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4770654 "Beilstein Registry Number"
xref: ChemIDplus:18069-14-2 "CAS Registry Number"
xref: KEGG COMPOUND:18069-14-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08834 "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 14alpha-hydroxy steroid that has formula C27H44O6." []
synonym: "25-Deoxycedysterone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJYYBCXMCWDUAZ-JJJZTNILBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2422988 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08835 "KEGG COMPOUND"
xref: KEGG COMPOUND:13408-56-5 "CAS Registry Number"
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 14alpha-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNLQNGYIXVTQRR-NQPIQAHSBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10162-99-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08837 "KEGG COMPOUND"
xref: KEGG COMPOUND:10162-99-9 "CAS Registry Number"
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 14alpha-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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWXMXJQGIRXWDG-SASGHFKCBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26361-67-1 "CAS Registry Number"
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:26863
name: teasterone
def: "A 23-hydroxy steroid that has formula C28H50O4." []
synonym: "(22R,23R,24S)-3beta,22,23-trihydroxy-5alpha-ergostan-6-one" EXACT [IUPAC:]
synonym: "(22R,23R)-3beta,22,23-trihydroxy-5alpha-campestan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-oxo-campestan-3beta,22R,23R-triol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBSXXCCMIWEPEE-GZKYLSGOBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5305497 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01030121 "LIPID MAPS instance"
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" EXACT [IUPAC:]
synonym: "3,6-dioxo-Campestan-22R,23R-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVBMASFUJDIDJC-XFJIFGBKBY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030131 "LIPID MAPS instance"
xref: Beilstein:3630917 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:26863
is_a: CHEBI:47788

[Term]
id: CHEBI:20716
name: 6-deoxoteasterone
synonym: "6-deoxyteasterone" EXACT [ChEBI:]
synonym: "(22R,23R)-5alpha-campestane-3beta,22,23-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Campestan-3beta,22R,23R-triol" EXACT [LIPID MAPS:]
synonym: "(22R,23R,24S)-5alpha-ergostane-3beta,22,23-triol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPHVOXMMNSLJSF-GUOPQYDVBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:7691532 "Beilstein Registry Number"
xref: LIPID MAPS:LMST01030120 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:26863

[Term]
id: CHEBI:20710
name: 3-dehydro-6-deoxoteasterone
def: "A 3-oxo steroid that has formula C28H48O3." []
synonym: "(22R,23R,24S)-22,23-dihydroxy-5alpha-ergostan-3-one" EXACT [IUPAC:]
synonym: "3-oxo-campestan-22R,23R-diol" EXACT [LIPID MAPS:]
synonym: "(22R,23R)-22,23-dihydroxy-5alpha-campestan-3-one" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=URNVSZVQLKHKDE-WAFXAADMBT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030125 "LIPID MAPS instance"
xref: Beilstein:7387822 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:26863
is_a: CHEBI:47788

[Term]
id: CHEBI:26125
name: phytosterols
is_a: CHEBI:15889
is_a: CHEBI:26124

[Term]
id: CHEBI:17030
name: cycloartenol
alt_id: CHEBI:479088
alt_id: CHEBI:3995
alt_id: CHEBI:20841
alt_id: CHEBI:14044
def: "A pentacyclic triterpenoid 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" EXACT [KEGG COMPOUND:]
synonym: "cycloartenol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONQRKEUAIJMULO-YBXTVTTCBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:469-38-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01902 "KEGG COMPOUND"
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
relationship: has_functional_parent CHEBI:17030

[Term]
id: CHEBI:23454
name: cycloaudenol
is_a: CHEBI:26125
is_a: CHEBI:25872
is_a: CHEBI:35348

[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:20717
name: 6-deoxytyphasterol
is_a: CHEBI:15889
relationship: has_functional_parent CHEBI:27173

[Term]
id: CHEBI:36834
name: 3-hydroxy steroid
synonym: "3-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:15889
name: sterol
alt_id: CHEBI:9266
alt_id: CHEBI:15114
alt_id: CHEBI:13688
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" EXACT [ChEBI:]
synonym: "sterols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sterol" EXACT [KEGG COMPOUND:]
synonym: "sterol" EXACT [UniProt:]
xref: KEGG COMPOUND:C00370 "KEGG COMPOUND"
xref: LIPID MAPS:LMST01 "LIPID MAPS class"
is_a: CHEBI:36834

[Term]
id: CHEBI:35347
name: 3alpha-sterol
alt_id: CHEBI:1715
alt_id: CHEBI:20240
synonym: "3alpha-sterols" EXACT [ChEBI:]
synonym: "3alpha-hydroxysteroids" EXACT [ChEBI:]
synonym: "3alpha-Hydroxysteroid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03072 "KEGG COMPOUND"
is_a: CHEBI:15889
is_a: CHEBI:36835

[Term]
id: CHEBI:35348
name: 3beta-sterol
alt_id: CHEBI:1725
alt_id: CHEBI:20248
synonym: "3beta-sterols" EXACT [ChEBI:]
synonym: "3beta-hydroxysteroids" EXACT [ChEBI:]
synonym: "3beta-Hydroxysteroid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02945 "KEGG COMPOUND"
is_a: CHEBI:15889
is_a: CHEBI:36836

[Term]
id: CHEBI:16521
name: lanosterol
alt_id: CHEBI:25011
alt_id: CHEBI:43584
alt_id: CHEBI:14500
alt_id: CHEBI:6374
alt_id: CHEBI:476200
def: "A tetracyclic triterpenoid that has formula C30H50O." []
synonym: "(3beta)-lanosta-8,24-dien-3-ol" EXACT [ChemIDplus:]
synonym: "lanosta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(3beta,5alpha)-4,4,14-trimethylcholesta-8,24-dien-3-ol" EXACT [ChemIDplus:]
synonym: "LANOSTEROL" EXACT [MSDchem:]
synonym: "lanosterol" EXACT [UniProt:]
synonym: "4,4',14alpha-Trimethyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAHGCLMLTWQZNJ-BQNIITSRBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2226449 "Beilstein Registry Number"
xref: ChemIDplus:79-63-0 "CAS Registry Number"
xref: LIPID MAPS:LMST01010017 "LIPID MAPS instance"
xref: MSDchem:LAN "MSDchem"
xref: KEGG COMPOUND:C01724 "KEGG COMPOUND"
xref: KEGG COMPOUND:79-63-0 "CAS Registry Number"
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
synonym: "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4-dimethylzymosterol" EXACT [ChemIDplus:]
synonym: "(3beta,5alpha)-4,4-dimethylcholesta-8,24-dien-3-ol" EXACT [ChemIDplus:]
synonym: "4,4-dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" RELATED [UniProt:]
synonym: "14-Demethyllanosterol" EXACT [KEGG COMPOUND:]
synonym: "4,4-Dimethyl-5alpha-cholesta-8,24-dien-3beta-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHGIKSSZNBCNDW-QGBOJXOEBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7448-02-4 "CAS Registry Number"
xref: Beilstein:2302110 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05108 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16521

[Term]
id: CHEBI:28113
name: 24,25-dihydrolanosterol
alt_id: CHEBI:1303
alt_id: CHEBI:19807
synonym: "lanost-8-en-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBZYKEVPFYHDOH-BQNIITSRBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2224904 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05109 "KEGG COMPOUND"
xref: LIPID MAPS:LMST01010087 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:16521

[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" EXACT [ChemIDplus:]
synonym: "5alpha-Cholest-7-en-3beta-ol" EXACT [KEGG COMPOUND:]
synonym: "Lathosterol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZVFFXVYBHFIHY-SKCNUYALBG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010089 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01189 "KEGG COMPOUND"
xref: KEGG COMPOUND:80-99-9 "CAS Registry Number"
is_a: CHEBI:35348

[Term]
id: CHEBI:16608
name: 5alpha-cholest-8-en-3beta-ol
alt_id: CHEBI:20645
alt_id: CHEBI:2139
alt_id: CHEBI:12170
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" EXACT [KEGG COMPOUND:]
synonym: "Cholestenol" EXACT [KEGG COMPOUND:]
synonym: "5alpha-cholest-8-en-3beta-ol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QETLKNDKQOXZRP-XTGBIJOFBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01010096 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03845 "KEGG COMPOUND"
xref: KEGG COMPOUND:566-97-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "24-methylene-5alpha-cholest-8-en-3beta-ol" EXACT [UniProt:]
synonym: "24-Methylene-5alpha-cholest-8-en-3beta-ol" EXACT [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=1/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-QKPORZECBD" RELATED InChIKey [ChEBI:]
xref: LIPID MAPS:LMST01030095 "LIPID MAPS instance"
xref: KEGG COMPOUND:C04525 "KEGG COMPOUND"
is_a: CHEBI:16608

[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" EXACT [KEGG COMPOUND:]
synonym: "C28H46O" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTCAEOLDEYPGGE-LPWCLQGBBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4540494 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15777 "KEGG COMPOUND"
is_a: CHEBI:35348

[Term]
id: CHEBI:36835
name: 3alpha-hydroxy steroid
synonym: "3alpha-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36834

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZWYIFQIBJLCBI-OYYINRPOBD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36835
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:36884
relationship: has_role CHEBI:48887

[Term]
id: CHEBI:36836
name: 3beta-hydroxy steroid
synonym: "3beta-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36834

[Term]
id: CHEBI:15576
name: (24R)-24-methylcycloart-25-en-3beta-ol
alt_id: CHEBI:10852
alt_id: CHEBI:176
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" EXACT [ChEBI:]
synonym: "(24R)-24-methylcycloart-25-en-3beta-ol" EXACT [ChEBI:]
synonym: "(24R)-24-Methylcycloarta-8,25-dien-3-beta-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXHACUTUTOCSJE-CUIMAKJMBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5484003 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11513 "KEGG COMPOUND"
is_a: CHEBI:36836
relationship: has_parent_hydride CHEBI:20265

[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" EXACT [ChemIDplus:]
synonym: "17alpha-ethynylestr-4-ene-3beta,17beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "etynodiol" EXACT INN [ChEBI:]
synonym: "Ethinodiol" EXACT [ChemIDplus:]
synonym: "etynodiol" EXACT INN [ChemIDplus:]
synonym: "etinodiol" EXACT INN [ChemIDplus:]
synonym: "17alpha-Ethynyl-19-norandrost-4-ene-3beta,17beta-diol" EXACT [ChemIDplus:]
synonym: "Aethynodiolum" EXACT [ChemIDplus:]
synonym: "(3beta,17beta)-17-ethynylestr-4-ene-3,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "etynodiolum" EXACT INN [ChemIDplus:]
synonym: "C20H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CC[C@H](O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@@]4(O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYILPERKVHXLNF-QMNUTNMBBO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07939 "KEGG DRUG"
xref: ChemIDplus:1231-93-2 "CAS Registry Number"
xref: Patent:US3176013 "Patent"
xref: Patent:US2843609 "Patent"
xref: Beilstein:1997765 "Beilstein Registry Number"
is_a: CHEBI:35343
is_a: CHEBI:36836
relationship: has_role CHEBI:50745

[Term]
id: CHEBI:36838
name: 17-hydroxy steroid
synonym: "17-hydroxy steroids" EXACT [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" EXACT [ChEBI:]
synonym: "17-alpha-Hydroxysteroid" EXACT [KEGG COMPOUND:]
synonym: "a 17alpha-hydroxysteroid" EXACT [UniProt:]
xref: KEGG COMPOUND:C03336 "KEGG COMPOUND"
is_a: CHEBI:36838

[Term]
id: CHEBI:6722
name: megestrol
def: "A 17alpha-hydroxy steroid that has formula C22H30O3." []
synonym: "Megestrol" EXACT [KEGG COMPOUND:]
synonym: "17-Hydroxy-6-methylpregna-4,6-diene-3,20-dione" EXACT [ChemIDplus:]
synonym: "megestrolum" EXACT INN [ChEBI:]
synonym: "17-hydroxypregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "megestrol" RELATED INN [ChEBI:]
synonym: "megestrol" RELATED INN [ChEBI:]
synonym: "C22H30O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=CC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]4(C)[C@@]2([H])CC[C@]4(O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07120 "KEGG COMPOUND"
xref: DrugBank:DB00351 "DrugBank"
xref: ChemIDplus:3562-63-8 "CAS Registry Number"
xref: Beilstein:3164843 "Beilstein Registry Number"
is_a: CHEBI:36885
is_a: CHEBI:47788
relationship: has_role CHEBI:50745
relationship: has_role CHEBI:49323
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50779
is_a: CHEBI:35342

[Term]
id: CHEBI:50900
name: dexonorgestrel
def: "A 17alpha-hydroxy steroid that has formula C21H28O2." []
synonym: "(+)-Norgestrel" EXACT [ChemIDplus:]
synonym: "L-Norgestrel" EXACT [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@@]3([H])[C@@]2([H])CC[C@]4(CC)[C@]3([H])CC[C@]4(O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWYNJERNGUHSAO-XHCJJCCMBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:797-64-8 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:6443
is_a: CHEBI:35342
relationship: has_functional_parent CHEBI:7630

[Term]
id: CHEBI:35343
name: 17beta-hydroxy steroid
alt_id: CHEBI:794
alt_id: CHEBI:19176
synonym: "17beta-hydroxy steroids" EXACT [ChEBI:]
synonym: "17beta-Hydroxysteroid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C03051 "KEGG COMPOUND"
is_a: CHEBI:36838

[Term]
id: CHEBI:4453
name: desogestrel
alt_id: CHEBI:529174
def: "A 17beta-hydroxy steroid that has formula C22H30O." []
synonym: "desogestrelum" EXACT INN [ChEBI:]
synonym: "desogestrel" RELATED INN [ChEBI:]
synonym: "13-Ethyl-11-methylene-18,19-dinor-17alpha-pregn-4-en-20-yn-17-ol" EXACT [ChemIDplus:]
synonym: "17alpha-ethynyl-11-methylidene-18a-homo-estr-4-en-17beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cerazette" EXACT BRAND_NAME [DrugBank:]
synonym: "desogestrel" RELATED INN [ChEBI:]
synonym: "C22H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCCC=C1CC[C@@]3([H])[C@]4([H])CC[C@@](O)(C#C)[C@@]4(CC)CC(=C)[C@]23[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPLCPCMSCLEKRS-BPIQYHPVBN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00304 "DrugBank"
xref: Patent:DE2361120 "Patent"
xref: Beilstein:5094648 "Beilstein Registry Number"
xref: Patent:US3927046 "Patent"
xref: LIPID MAPS:LMST02030104 "LIPID MAPS instance"
xref: KEGG DRUG:D02367 "KEGG DRUG"
xref: KEGG COMPOUND:C07629 "KEGG COMPOUND"
xref: ChemIDplus:54024-22-5 "CAS Registry Number"
relationship: has_role CHEBI:49323
relationship: has_role CHEBI:50745
is_a: CHEBI:35343

[Term]
id: CHEBI:50777
name: etonogestrel
alt_id: CHEBI:528747
def: "A 17beta-hydroxy steroid that has formula C22H28O2." []
synonym: "3-Ketodesogestrel" EXACT [ChemIDplus:]
synonym: "etonogestrelum" EXACT 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" EXACT [ChemIDplus:]
synonym: "Implanon" EXACT BRAND_NAME [DrugBank:]
synonym: "C22H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@@]3([H])[C@]4([H])CC[C@@](O)(C#C)[C@@]4(CC)CC(=C)[C@]23[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCKFUYQCUCGESZ-BPIQYHPVBV" EXACT InChIKey [ChEBI:]
xref: Patent:EP51762 "Patent"
xref: Patent:US4371529 "Patent"
xref: DrugBank:DB00294 "DrugBank"
xref: ChemIDplus:54048-10-1 "CAS Registry Number"
xref: Beilstein:4237530 "Beilstein Registry Number"
xref: KEGG DRUG:D04104 "KEGG DRUG"
relationship: has_role CHEBI:50745
relationship: has_role CHEBI:49323
is_a: CHEBI:47788
is_a: CHEBI:35343

[Term]
id: CHEBI:34838
name: metholone
alt_id: CHEBI:554580
alt_id: CHEBI:553580
alt_id: CHEBI:608121
def: "An anabolic androgenic steroid that has formula C20H32O2." []
synonym: "Dromostanolone" EXACT [KEGG COMPOUND:]
synonym: "17beta-Hydroxy-2alpha-methyl-5alpha-androstan-3-one" EXACT [KEGG COMPOUND:]
synonym: "2alpha-Methyldihydrotestosterone" EXACT [ChemIDplus:]
synonym: "Medrotestron" EXACT [ChemIDplus:]
synonym: "drostanolonum" EXACT INN [ChemIDplus:]
synonym: "17beta-hydroxy-2alpha-methyl-5alpha-androstan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydro-2alpha-methyltestosterone" EXACT [ChemIDplus:]
synonym: "drostanolona" EXACT INN [ChemIDplus:]
synonym: "drostanolone" EXACT INN [ChemIDplus:]
synonym: "Metholone" EXACT [KEGG COMPOUND:]
synonym: "Medrosteron" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKXILDNPCZPPRV-RFMGOVQKBD" EXACT InChIKey [ChEBI:]
xref: Patent:US3118915 "Patent"
xref: DrugBank:DB00858 "DrugBank"
xref: KEGG COMPOUND:C14605 "KEGG COMPOUND"
xref: ChemIDplus:58-19-5 "CAS Registry Number"
xref: Beilstein:3120305 "Beilstein Registry Number"
is_a: CHEBI:47788
is_a: CHEBI:35343
is_a: CHEBI:50786

[Term]
id: CHEBI:6443
name: levonorgestrel
alt_id: CHEBI:428164
def: "A 17beta-hydroxy steroid that has formula C21H28O2." []
synonym: "Mirena" EXACT BRAND_NAME [DrugBank:]
synonym: "levonorgestrel" RELATED INN [ChemIDplus:]
synonym: "Microval" EXACT BRAND_NAME [DrugBank:]
synonym: "13-Ethyl-17-alpha-ethynylgon-4-en-17-beta-ol-3-one" EXACT [ChemIDplus:]
synonym: "17alpha-Ethynyl-17-hydroxy-18-methylestr-4-en-3-one" EXACT [ChemIDplus:]
synonym: "17alpha-Ethynyl-18-homo-19-nortestosterone" EXACT [ChemIDplus:]
synonym: "18-Methyl-17-alpha-ethynyl-19-nortestosterone" EXACT [ChemIDplus:]
synonym: "17alpha-ethynyl-17beta-hydroxy-18a-homoestr-4-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Plan B" EXACT BRAND_NAME [DrugBank:]
synonym: "levonorgestrelum" EXACT INN [ChEBI:]
synonym: "13-Ethyl-17-alpha-ethynyl-17-beta-hydroxy-4-gonen-3-one" EXACT [ChemIDplus:]
synonym: "17alpha-Ethynyl-13beta-ethyl-3-oxo-4-estren-17beta-ol" EXACT [ChemIDplus:]
synonym: "18-Methylnorethisterone" EXACT [ChemIDplus:]
synonym: "Microluton" EXACT BRAND_NAME [DrugBank:]
synonym: "Microlut" EXACT BRAND_NAME [ChEBI:]
synonym: "NorLevo" EXACT BRAND_NAME [DrugBank:]
synonym: "levonorgestrel" RELATED INN [ChEBI:]
synonym: "17-alpha-Ethynyl-13-ethyl-19-nortestosterone" EXACT [ChemIDplus:]
synonym: "17-Ethynyl-18-methyl-19-nortestosterone" EXACT [ChemIDplus:]
synonym: "Jadelle" EXACT BRAND_NAME [DrugBank:]
synonym: "Levonelle" EXACT BRAND_NAME [DrugBank:]
synonym: "Levonorgestrel" EXACT [KEGG COMPOUND:]
synonym: "Levonova" EXACT BRAND_NAME [DrugBank:]
synonym: "Postinor" EXACT BRAND_NAME [DrugBank:]
synonym: "(-)-13-Ethyl-17-hydroxy-18,19-dinor-17alpha-pregn-4-en-20-yn-3-one" EXACT [ChemIDplus:]
synonym: "17-alpha-Ethinyl-13-beta-ethyl-17-beta-hydroxy-4-estren-3-one" EXACT [ChemIDplus:]
synonym: "d(-)-Norgestrel" EXACT [ChEBI:]
synonym: "13-beta-Ethyl-17alpha-ethynyl-17beta-hydroxygon-4-en-3-one" EXACT [ChemIDplus:]
synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)C=C1CC[C@]3([H])[C@]2([H])CC[C@@]4(CC)[C@@]3([H])CC[C@@]4(O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWYNJERNGUHSAO-XUDSTZEEBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08149 "KEGG COMPOUND"
xref: ChemIDplus:797-63-7 "CAS Registry Number"
xref: KEGG DRUG:D00950 "KEGG DRUG"
xref: Beilstein:6067808 "Beilstein Registry Number"
xref: DrugBank:DB00367 "DrugBank"
xref: LIPID MAPS:LMST02030119 "LIPID MAPS instance"
relationship: has_role CHEBI:50745
relationship: has_role CHEBI:49323
is_a: CHEBI:35343
relationship: is_enantiomer_of CHEBI:50900
relationship: has_functional_parent CHEBI:7630

[Term]
id: CHEBI:34584
name: boldenone
alt_id: CHEBI:451595
def: "An anabolic androgenic steroid that has formula C19H26O2." []
synonym: "boldenona" EXACT INN [ChEBI:]
synonym: "boldenonum" EXACT INN [ChEBI:]
synonym: "Boldenone" EXACT [KEGG COMPOUND:]
synonym: "17beta-Boldenone" EXACT [KEGG COMPOUND:]
synonym: "boldenone" RELATED INN [ChEBI:]
synonym: "1,2-Didehydrotestosterone" EXACT [ChemIDplus:]
synonym: "1,4-Androstadien-17beta-ol-3-one" EXACT [ChemIDplus:]
synonym: "boldenone" RELATED INN [ChEBI:]
synonym: "(17beta)-17-hydroxyandrosta-1,4-dien-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dehydrotestosterone" EXACT [ChemIDplus:]
synonym: "C19H26O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]4(C)[C@@H](O)CC[C@@]24[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSIHSRDYCUFFLA-DYKIIFRCBM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07536 "KEGG DRUG"
xref: Patent:US2875196 "Patent"
xref: ChemIDplus:846-48-0 "CAS Registry Number"
xref: Beilstein:2625467 "Beilstein Registry Number"
xref: LIPID MAPS:LMST02020018 "LIPID MAPS instance"
xref: KEGG COMPOUND:C14502 "KEGG COMPOUND"
xref: Patent:US2837464 "Patent"
is_a: CHEBI:47788
is_a: CHEBI:35343
is_a: CHEBI:50786

[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" EXACT INN [ChemIDplus:]
synonym: "(7alpha,17beta)-17-ethynyl-17-hydroxy-7-methylestr-5(10)en-3-one" EXACT [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" EXACT [ChemIDplus:]
synonym: "tibolonum" EXACT INN [ChemIDplus:]
synonym: "(7alpha,17alpha)-17-hydroxy-7-methyl-19-norpregn-5(10)-en-20-yn-3-one" EXACT [ChEBI:]
synonym: "tibolone" RELATED INN [ChemIDplus:]
synonym: "(17R)-17-hydroxy-7alpha-methyl-19-norpregn-5(10)-en-20-yn-3-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZDGZWOAQTVYBX-XOINTXKNBA" EXACT InChIKey [ChEBI:]
xref: Patent:US3340279 "Patent"
xref: KEGG DRUG:D01639 "KEGG DRUG"
xref: Patent:US3475465 "Patent"
xref: ChemIDplus:5630-53-5 "CAS Registry Number"
is_a: CHEBI:35343
relationship: has_role CHEBI:51060
relationship: has_role CHEBI:50646

[Term]
id: CHEBI:50901
name: LD-norgestrel
is_a: CHEBI:47788
is_a: CHEBI:36838

[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: "Norgestrel" EXACT [KEGG COMPOUND:]
synonym: "Methylnorethindrone" EXACT [ChemIDplus:]
synonym: "norgestrelum" EXACT INN [ChEBI:]
synonym: "LD norgestrel" EXACT [ChemIDplus:]
synonym: "C21H28O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWYNJERNGUHSAO-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6533-00-2 "CAS Registry Number"
xref: DrugBank:DB00506 "DrugBank"
xref: KEGG COMPOUND:C08153 "KEGG COMPOUND"
xref: KEGG DRUG:D00954 "KEGG DRUG"
xref: Beilstein:4149572 "Beilstein Registry Number"
xref: Patent:BE623844 "Patent"
xref: Patent:US3959322 "Patent"
is_a: CHEBI:36838
is_a: CHEBI:47788

[Term]
id: CHEBI:36840
name: 16-hydroxy steroid
synonym: "16-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:16799
name: 16alpha-hydroxy steroid
alt_id: CHEBI:11333
alt_id: CHEBI:19165
alt_id: CHEBI:778
alt_id: CHEBI:13584
synonym: "16alpha-hydroxysteroid" EXACT [UniProt:]
synonym: "16alpha-Hydroxysteroid" EXACT [KEGG COMPOUND:]
synonym: "16alpha-hydroxy steroids" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01090 "KEGG COMPOUND"
is_a: CHEBI:36840

[Term]
id: CHEBI:17354
name: 16beta-hydroxy steroid
alt_id: CHEBI:779
alt_id: CHEBI:19166
alt_id: CHEBI:11334
synonym: "16beta-hydroxy steroids" EXACT [ChEBI:]
synonym: "16beta-Hydroxysteroid" EXACT [KEGG COMPOUND:]
synonym: "16beta-hydroxysteroid" EXACT [UniProt:]
xref: KEGG COMPOUND:C03050 "KEGG COMPOUND"
is_a: CHEBI:36840

[Term]
id: CHEBI:36841
name: 11-hydroxy steroid
synonym: "11-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:19129
name: 11alpha-hydroxy steroid
synonym: "11alpha-hydroxy steroids" EXACT [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" EXACT [ChEBI:]
synonym: "an 11beta-hydroxysteroid" EXACT [UniProt:]
synonym: "11beta-Hydroxysteroid" EXACT [KEGG COMPOUND:]
synonym: "11beta-hydroxysteroids" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01058 "KEGG COMPOUND"
is_a: CHEBI:36841

[Term]
id: CHEBI:36842
name: 19-hydroxy steroid
synonym: "19-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36844
name: 7-hydroxy steroid
synonym: "7-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36843
name: 7alpha-hydroxy steroid
synonym: "7alpha-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36844

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZKUXZQOULZTIJ-GZQVFMGIBZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36843
is_a: CHEBI:36846
is_a: CHEBI:36865
is_a: CHEBI:47788
relationship: has_role CHEBI:48887

[Term]
id: CHEBI:35349
name: 7beta-hydroxy steroid
alt_id: CHEBI:20802
alt_id: CHEBI:13202
alt_id: CHEBI:2297
synonym: "7beta-hydroxy steroids" EXACT [ChEBI:]
synonym: "A 7beta-hydroxysteroid" EXACT [UniProt:]
synonym: "7beta-Hydroxysteroid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02956 "KEGG COMPOUND"
is_a: CHEBI:36844

[Term]
id: CHEBI:36845
name: 12-hydroxy steroid
synonym: "12-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36846
name: 12alpha-hydroxy steroid
synonym: "12alpha-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36845

[Term]
id: CHEBI:36847
name: 12beta-hydroxy steroid
synonym: "12beta-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36845

[Term]
id: CHEBI:36848
name: 5-hydroxy steroid
synonym: "5-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:38194
name: 5alpha-hydroxy steroid
synonym: "5alpha-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36848

[Term]
id: CHEBI:38195
name: 5beta-hydroxy steroid
synonym: "5beta-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36848

[Term]
id: CHEBI:36849
name: 6-hydroxy steroid
synonym: "6-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36850
name: 6alpha-hydroxy steroid
synonym: "6alpha-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36849

[Term]
id: CHEBI:36851
name: 6beta-hydroxy steroid
synonym: "6beta-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36849

[Term]
id: CHEBI:36852
name: 26-hydroxy steroid
synonym: "26-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36853
name: hydroxy seco-steroid
synonym: "hydroxy seco-steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[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 hydroxilation in the body." []
is_a: CHEBI:36853
relationship: has_role CHEBI:33229

[Term]
id: CHEBI:36854
name: 20-hydroxy steroid
synonym: "20-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36855
name: 18-hydroxy steroid
synonym: "18-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36857
name: 2-hydroxy steroid
synonym: "2-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36858
name: 2alpha-hydroxy steroid
synonym: "2alpha-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36857

[Term]
id: CHEBI:36859
name: 2beta-hydroxy steroid
synonym: "2beta-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36857

[Term]
id: CHEBI:36860
name: 14-hydroxy steroid
synonym: "14-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36861
name: 14alpha-hydroxy steroid
synonym: "14alpha-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36860

[Term]
id: CHEBI:36862
name: 14beta-hydroxy steroid
synonym: "14beta-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:36860

[Term]
id: CHEBI:36863
name: 22-hydroxy steroid
synonym: "22-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36864
name: 25-hydroxy steroid
synonym: "25-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36865
name: 24-hydroxy steroid
synonym: "24-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:36866
name: 23-hydroxy steroid
synonym: "23-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:37914
name: 27-hydroxy steroid
synonym: "27-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:38089
name: 15-hydroxy steroid
synonym: "15-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:35350

[Term]
id: CHEBI:38090
name: 15beta-hydroxy steroid
synonym: "15beta-hydroxy steroids" EXACT [ChEBI:]
is_a: CHEBI:38089

[Term]
id: CHEBI:35344
name: 21-hydroxy steroid
alt_id: CHEBI:19803
alt_id: CHEBI:13596
alt_id: CHEBI:1300
synonym: "21-hydroxy steroids" EXACT [ChEBI:]
synonym: "21-hydroxysteroids" EXACT [ChEBI:]
synonym: "a 21-hydroxysteroid" EXACT [UniProt:]
synonym: "21-Hydroxysteroid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02506 "KEGG COMPOUND"
is_a: CHEBI:35350

[Term]
id: CHEBI:35789
name: oxo steroid
alt_id: CHEBI:24979
alt_id: CHEBI:25804
synonym: "oxo steroids" EXACT [ChEBI:]
synonym: "keto steroids" EXACT [ChEBI:]
synonym: "ketosteroids" EXACT [ChEBI:]
synonym: "oxosteroids" EXACT [ChEBI:]
is_a: CHEBI:35341

[Term]
id: CHEBI:36883
name: 6-oxo steroid
synonym: "6-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:36884
name: 26-oxo steroid
synonym: "26-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:36885
name: 20-oxo steroid
synonym: "20-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:6715
name: medroxyprogesterone
alt_id: CHEBI:428173
def: "A 20-oxo steroid that has formula C22H32O3." []
synonym: "6alpha-Methyl-17alpha-hydroxyprogesterone" EXACT [ChemIDplus:]
synonym: "17alpha-Hydroxy-6alpha-methylprogesterone" EXACT [ChemIDplus:]
synonym: "medroxyprogesterone" RELATED INN [ChEBI:]
synonym: "medroxiprogesterona" EXACT 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" EXACT [ChemIDplus:]
synonym: "6alpha-Methyl-4-pregnen-17alpha-ol-3,20-dione" EXACT [ChemIDplus:]
synonym: "Medroxyprogesteron" EXACT [ChemIDplus:]
synonym: "medroxyprogesteronum" EXACT INN [ChemIDplus:]
synonym: "17-Hydroxy-6alpha-methylprogesterone" EXACT [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@@]4(C)[C@@]2([H])CC[C@]4(O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRQMUZJSZHZSGN-HBNHAYAOBM" EXACT InChIKey [ChEBI:]
xref: Patent:US3061616 "Patent"
xref: KEGG COMPOUND:C07119 "KEGG COMPOUND"
xref: DrugBank:DB00603 "DrugBank"
xref: Patent:US3043832 "Patent"
xref: ChemIDplus:520-85-4 "CAS Registry Number"
xref: Patent:GB866381 "Patent"
xref: Patent:US3377364 "Patent"
xref: Beilstein:2510965 "Beilstein Registry Number"
relationship: has_role CHEBI:49323
relationship: has_role CHEBI:50745
is_a: CHEBI:47788
is_a: CHEBI:36885

[Term]
id: CHEBI:36886
name: 21-oxo steroid
synonym: "21-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:36887
name: 18-oxo steroid
synonym: "18-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:36888
name: 2-oxo steroid
synonym: "2-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:38149
name: 19-oxo steroid
synonym: "19-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:47836
name: oxo seco-steroid
synonym: "oxo seco-steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:48070
name: 12-oxo steroid
synonym: "12-oxo steroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:47787
name: 11-oxo steroid
alt_id: CHEBI:13773
alt_id: CHEBI:725
alt_id: CHEBI:19127
synonym: "11-oxo steroids" EXACT [ChEBI:]
synonym: "11-oxosteroid" EXACT [UniProt:]
synonym: "11-Oxosteroid" EXACT [KEGG COMPOUND:]
synonym: "11-oxosteroids" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01985 "KEGG COMPOUND"
is_a: CHEBI:35789

[Term]
id: CHEBI:47786
name: 16-oxo steroid
alt_id: CHEBI:13583
alt_id: CHEBI:770
alt_id: CHEBI:19161
synonym: "16-oxo steroids" EXACT [ChEBI:]
synonym: "16-oxosteroid" EXACT [UniProt:]
synonym: "16-Oxosteroid" EXACT [KEGG COMPOUND:]
synonym: "16-oxosteroids" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01986 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "3-Oxosteroid" EXACT [KEGG COMPOUND:]
synonym: "3-oxosteroids" EXACT [ChEBI:]
synonym: "3-oxosteroid" EXACT [UniProt:]
xref: KEGG COMPOUND:C01876 "KEGG COMPOUND"
is_a: CHEBI:35789

[Term]
id: CHEBI:31527
name: dydrogesterone
def: "A 3-oxo steroid that has formula C21H28O2." []
synonym: "dydrogesterone" RELATED INN [ChEBI:]
synonym: "didrogesterona" EXACT INN [ChEBI:]
synonym: "dydrogesterone" RELATED INN [ChEBI:]
synonym: "9beta,10alpha-pregna-4,6-diene-3,20-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "10alpha-Isopregnenone" EXACT [ChemIDplus:]
synonym: "Retro-6-dehydroprogesterone" EXACT [ChemIDplus:]
synonym: "Hydrogesterone" EXACT [DrugBank:]
synonym: "dydrogesteronum" EXACT INN [ChEBI:]
synonym: "Hydrogestrone" EXACT [DrugBank:]
synonym: "Isopregnenone" EXACT [DrugBank:]
synonym: "delta(sup 6)-Retroprogesterone" EXACT [ChemIDplus:]
synonym: "6-Dehydro-retro-progesterone" EXACT [ChemIDplus:]
synonym: "delta(6)-Retroprogesterone" EXACT [ChemIDplus:]
synonym: "C21H28O2" RELATED FORMULA [KEGG DRUG:]
synonym: "[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]3([H])[C@@]2([H])C=CC4=CC(=O)CC[C@@]34C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGMOKGBVKVMRFX-HQZYFCCVBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3121425 "Beilstein Registry Number"
xref: DrugBank:DB00378 "DrugBank"
xref: KEGG DRUG:D01217 "KEGG DRUG"
xref: ChemIDplus:152-62-5 "CAS Registry Number"
is_a: CHEBI:47788
relationship: has_role CHEBI:50745

[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" EXACT [ChEBI:]
synonym: "3-oxo-Delta(4)-steroid" EXACT [UniProt:]
synonym: "3-Oxo-delta4-steroid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00619 "KEGG COMPOUND"
is_a: CHEBI:47788

[Term]
id: CHEBI:47789
name: 7-oxo steroid
alt_id: CHEBI:13618
alt_id: CHEBI:2283
alt_id: CHEBI:20796
synonym: "7-oxo steroids" EXACT [ChEBI:]
synonym: "7-oxosteroid" EXACT [UniProt:]
synonym: "7-Oxosteroid" EXACT [KEGG COMPOUND:]
synonym: "7-oxosteroids" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01881 "KEGG COMPOUND"
is_a: CHEBI:35789

[Term]
id: CHEBI:19168
name: 17-oxo steroid
synonym: "17-keto steroids" EXACT [ChEBI:]
synonym: "17-oxo steroids" EXACT [ChEBI:]
synonym: "17-ketosteroids" EXACT [ChEBI:]
is_a: CHEBI:35789

[Term]
id: CHEBI:26764
name: steroid hormone
def: "Any steroid that act as hormone." []
synonym: "Steroidhormon" EXACT [ChEBI:]
synonym: "hormone steroide" EXACT [ChEBI:]
synonym: "hormona esteroide" EXACT [ChEBI:]
synonym: "Steroidhormone" EXACT [ChEBI:]
synonym: "hormonas esteroideas" EXACT [ChEBI:]
synonym: "steroid hormones" EXACT [ChEBI:]
synonym: "hormones steroides" EXACT [ChEBI:]
is_a: CHEBI:35341
relationship: has_role CHEBI:24621

[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" EXACT [ChEBI:]
synonym: "androgeno" EXACT [ChEBI:]
synonym: "androgens" EXACT [ChEBI:]
synonym: "Androgene" EXACT [ChEBI:]
synonym: "androgenes" EXACT [ChEBI:]
synonym: "androgenos" EXACT [ChEBI:]
synonym: "Androgen" EXACT [ChEBI:]
is_a: CHEBI:26764
relationship: has_role CHEBI:50112

[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" EXACT [ChEBI:]
synonym: "estrogeno" EXACT [ChEBI:]
synonym: "oestrogens" EXACT [ChEBI:]
synonym: "oestrogenes" EXACT [ChEBI:]
synonym: "Estrogene" EXACT [ChEBI:]
synonym: "estrogenes" EXACT [ChEBI:]
synonym: "estrogens" EXACT [ChEBI:]
synonym: "oestrogens" EXACT [ChEBI:]
synonym: "oestrogen" EXACT [ChEBI:]
synonym: "oestrogen" EXACT [ChEBI:]
synonym: "oestrogene" EXACT [ChEBI:]
synonym: "estrogene" EXACT [ChEBI:]
synonym: "estrogenes Hormon" EXACT [ChEBI:]
synonym: "Oestrogene" EXACT [ChEBI:]
synonym: "Oestrogen" EXACT [ChEBI:]
relationship: has_role CHEBI:50112
is_a: CHEBI:26764

[Term]
id: CHEBI:41922
name: diethylstilbestrol
alt_id: CHEBI:100860
alt_id: CHEBI:4531
alt_id: CHEBI:41920
def: "An estrogen that has formula C18H20O2." []
synonym: "dietilestilbestrol" EXACT INN [ChemIDplus:]
synonym: "Distilbene" EXACT BRAND_NAME [DrugBank:]
synonym: "diethylstilbestrol" RELATED INN [ChemIDplus:]
synonym: "trans-Diethylstilbesterol" EXACT [DrugBank:]
synonym: "trans-Diethylstilboesterol" EXACT [DrugBank:]
synonym: "diethylstilbestrolum" EXACT INN [ChemIDplus:]
synonym: "diethylstilbestrol" RELATED INN [ChEBI:]
synonym: "trans-Diethylstilbestrol" EXACT [DrugBank:]
synonym: "(E)-3,4-bis(4-hydroxyphenyl)-3-hexene" EXACT [ChemIDplus:]
synonym: "alpha,alpha'-diethyl-(E)-4,4'-stilbenediol" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-(3E)-hex-3-ene-3,4-diyldiphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-dihydroxy-alpha,beta-diethylstilbene" EXACT [NIST Chemistry WebBook:]
synonym: "Diethylstilbestrol" EXACT [KEGG COMPOUND:]
synonym: "(E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" EXACT [NIST Chemistry WebBook:]
synonym: "trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol" EXACT [NIST Chemistry WebBook:]
synonym: "C18H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C(c1ccc(O)cc1)=C(\\CC)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGLYKWWBQGJZGM-ISLYRVAYBW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00255 "DrugBank"
xref: KEGG DRUG:D00577 "KEGG DRUG"
xref: KEGG COMPOUND:56-53-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:56-53-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07620 "KEGG COMPOUND"
xref: ChemIDplus:56-53-1 "CAS Registry Number"
xref: ChemIDplus:2056095 "Beilstein Registry Number"
is_a: CHEBI:33853
relationship: has_role CHEBI:35610
is_a: CHEBI:50114

[Term]
id: CHEBI:4532
name: diethylstilbestrol diphosphate
relationship: has_functional_parent CHEBI:41922
is_a: CHEBI:36943

[Term]
id: CHEBI:4518
name: dienestrol
def: "An estrogen that has formula C18H18O2." []
synonym: "Dehydrostilbestrol" EXACT [KEGG COMPOUND:]
synonym: "p,p'-(Diethylideneethylene)diphenol" EXACT [NIST Chemistry WebBook:]
synonym: "Di(p-oxyphenyl)-2,4-hexadiene" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C18H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC=C(c1ccc(O)cc1)C(=CC)c2ccc(O)cc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFDFQCUYFHCNBW-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00890 "DrugBank"
xref: NIST Chemistry WebBook:84-17-3 "CAS Registry Number"
xref: ChemIDplus:84-17-3 "CAS Registry Number"
xref: Patent:US2465505 "Patent"
xref: KEGG COMPOUND:C08090 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-17-3 "CAS Registry Number"
xref: KEGG DRUG:D00898 "KEGG DRUG"
xref: Patent:US2464203 "Patent"
is_a: CHEBI:33853
is_a: CHEBI:50114

[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" EXACT [ChEBI:]
is_a: CHEBI:26764

[Term]
id: CHEBI:26767
name: steroid alkaloid
synonym: "steroidal alkaloids" EXACT [ChEBI:]
is_a: CHEBI:35341
is_a: CHEBI:22315

[Term]
id: CHEBI:27965
name: conessine
alt_id: CHEBI:423303
alt_id: CHEBI:23369
alt_id: CHEBI:3853
def: "A steroid alkaloid that has formula C24H40N2." []
synonym: "Conessinum" EXACT [ChemIDplus:]
synonym: "N,N-dimethylcon-5-enin-3beta-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neriine" EXACT [ChemIDplus:]
synonym: "Roquessine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPLGAQQQNWMVMM-MYAJQUOBBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:4702160 "Beilstein Registry Number"
xref: ChemIDplus:546-06-5 "CAS Registry Number"
xref: KEGG COMPOUND:546-06-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06545 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35655
is_a: CHEBI:26767

[Term]
id: CHEBI:28051
name: veratridine
alt_id: CHEBI:9952
alt_id: CHEBI:472804
alt_id: CHEBI:27281
def: "A steroid alkaloid that has formula C36H51NO11." []
synonym: "veratridin" EXACT [ChEBI:]
synonym: "4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Veratrine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVECELJHCSPHKY-YFUMOZOIBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:78875 "Beilstein Registry Number"
xref: ChemIDplus:71-62-5 "CAS Registry Number"
xref: KEGG COMPOUND:71-62-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06544 "KEGG COMPOUND"
relationship: has_role CHEBI:39000
relationship: has_functional_parent CHEBI:35651
is_a: CHEBI:26767

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICKQFGPZAUSMPE-PFKVMXGZBF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38516
is_a: CHEBI:26767

[Term]
id: CHEBI:35651
name: cevane
def: "A steroid alkaloid fundamental parent that has formula C27H45N." []
synonym: "(22S,25S)-5beta-cevanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRTNBDIOACKBEA-AABZRHAEBG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38516
is_a: CHEBI:26767

[Term]
id: CHEBI:9947
name: veracevine
synonym: "4,9-epoxycevane-3beta,4beta,12,14,16beta,17,20-heptol" EXACT [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-" EXACT [KEGG COMPOUND:]
synonym: "Protocevine" EXACT [ChemIDplus:]
synonym: "Protocevin" EXACT [ChemIDplus:]
synonym: "Veracevin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZHXYVMEVBEFAL-XXFAKQOHBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:5876-23-3 "CAS Registry Number"
xref: KEGG COMPOUND:C10828 "KEGG COMPOUND"
xref: ChemIDplus:5876-23-3 "CAS Registry Number"
xref: Beilstein:99117 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35651

[Term]
id: CHEBI:35652
name: cevine
synonym: "sabadinine" EXACT [ChemIDplus:]
synonym: "cevine" EXACT [ChemIDplus:]
synonym: "Cevin" EXACT [ChemIDplus:]
synonym: "4,9-epoxycevane-3alpha,4beta,12,14,16beta,17,20-heptol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZHXYVMEVBEFAL-CXZGUCMRBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:7232431 "Beilstein Registry Number"
xref: ChemIDplus:124-98-1 "CAS Registry Number"
xref: Beilstein:99116 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35651

[Term]
id: CHEBI:36189
name: spirosolane
def: "A steroid alkaloid fundamental parent that has formula C27H45NO." []
synonym: "tomatanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOZCINYDCJVLDW-YOGGMVBGBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34471-97-1 "CAS Registry Number"
is_a: CHEBI:35624
is_a: CHEBI:38516
is_a: CHEBI:26767

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOZCINYDCJVLDW-LWXZRZDIBT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36189

[Term]
id: CHEBI:9629
name: tomatidine
synonym: "5alpha-tomatidan-3beta-ol" EXACT [NIST Chemistry WebBook:]
synonym: "Tomatidine" EXACT [KEGG COMPOUND:]
synonym: "(3beta,5alpha,22beta,25S)-spirosolan-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "(22S,25S)-5alpha-spirosolan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tomatidin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYNPYHXGMWJBLV-VXPJTDKGBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10826 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:77-59-8 "CAS Registry Number"
xref: ChemIDplus:77-59-8 "CAS Registry Number"
xref: KEGG COMPOUND:77-59-8 "CAS Registry Number"
xref: Beilstein:91747 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36196

[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" EXACT [NIST Chemistry WebBook:]
synonym: "(3beta)-solanid-5-en-3-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVKYZPBMZPJNAJ-OQFNDJACBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:45370 "Beilstein Registry Number"
xref: ChemIDplus:80-78-4 "CAS Registry Number"
xref: LIPID MAPS:LMST01150007 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:80-78-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06543 "KEGG COMPOUND"
xref: KEGG COMPOUND:80-78-4 "CAS Registry Number"
is_a: CHEBI:38516
is_a: CHEBI:26767

[Term]
id: CHEBI:35740
name: liposaccharide
synonym: "liposaccharides" EXACT [ChEBI:]
is_a: CHEBI:18059

[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:]
xref: KEGG COMPOUND:C05005 "KEGG COMPOUND"
is_a: CHEBI:35740

[Term]
id: CHEBI:51019
name: neoglycolipid
def: "Any synthetically-produced glycolipid." []
synonym: "neoglycolipids" EXACT [ChEBI:]
is_a: CHEBI:33563

[Term]
id: CHEBI:51075
name: sophorolipid
synonym: "sophorolipids" EXACT [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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAKLJPBSRRDONB-FNFODACXDE" EXACT 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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKQRPULMZRZDJA-IPORWCFUBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1278128 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "13-((2'-O beta-D-glucopyranosyl beta-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate" EXACT [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]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGIFCELMJBBHMO-SRWJNOLWDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1278868 "Beilstein Registry Number"
xref: ChemIDplus:20246-59-7 "CAS Registry Number"
is_a: CHEBI:51075

[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:24913
name: isoprenoid
def: "Compounds 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:]
xref: LIPID MAPS:LMPR01 "LIPID MAPS class"
is_a: CHEBI:18059

[Term]
id: CHEBI:26244
name: prenols
def: "Alcohols 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
is_a: CHEBI:26199

[Term]
id: CHEBI:16091
name: dolichol
alt_id: CHEBI:4686
alt_id: CHEBI:23877
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" EXACT [IUBMB:]
synonym: "dolichols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dolichol" EXACT [KEGG COMPOUND:]
synonym: "dolichols" RELATED [ChEBI:]
synonym: "dolichol" EXACT [UniProt:]
synonym: "C20H36O(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00381 "KEGG COMPOUND"
is_a: CHEBI:24913
relationship: has_functional_parent CHEBI:26244

[Term]
id: CHEBI:23883
name: dolichyl group
relationship: is_substituent_group_from CHEBI:16091
is_a: CHEBI:24433

[Term]
id: CHEBI:16030
name: acyldolichol
alt_id: CHEBI:22228
alt_id: CHEBI:13729
alt_id: CHEBI:2464
def: "Dolichol esterified at the terminal hydroxy group." []
synonym: "acyldolichols" EXACT [ChEBI:]
synonym: "acyldolichol" EXACT [UniProt:]
synonym: "Acyldolichol" EXACT [KEGG COMPOUND:]
synonym: "C11H19O2R(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01884 "KEGG COMPOUND"
is_a: CHEBI:35701
relationship: has_functional_parent CHEBI:16091

[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" EXACT [ChemIDplus:]
synonym: "farnesyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "3,7,11-trimethyl-2,6,10-dodecatrienol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1763926 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4602-84-0 "CAS Registry Number"
xref: KEGG COMPOUND:4602-84-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01493 "KEGG COMPOUND"
xref: ChemIDplus:4602-84-0 "CAS Registry Number"
is_a: CHEBI:36757
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" EXACT [MSDchem:]
synonym: "cis,cis-farnesol" EXACT [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" EXACT [IUPAC:]
synonym: "(Z,Z)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C/CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-FBXUGWQNBV" EXACT InChIKey [ChEBI:]
xref: MSDchem:FOH "MSDchem"
xref: Beilstein:1723036 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:16106-95-9 "CAS Registry Number"
is_a: CHEBI:28600

[Term]
id: CHEBI:35966
name: (2-trans,6-cis)-farnesol
alt_id: CHEBI:607661
def: "A farnesol that has formula C15H26O." []
synonym: "(E,Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "2-trans,6-cis-farnesol" EXACT [ChEBI:]
synonym: "(E,Z)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-trans,6-cis)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT [IUPAC:]
synonym: "(2E,6Z)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CC\\C(C)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-GNESMGCMBU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3879-60-5 "CAS Registry Number"
xref: Beilstein:1723037 "Beilstein Registry Number"
is_a: CHEBI:28600

[Term]
id: CHEBI:16774
name: (2-cis,6-trans)-farnesol
alt_id: CHEBI:11485
alt_id: CHEBI:19514
alt_id: CHEBI:1282
def: "A farnesol that has formula C15H26O." []
synonym: "(Z,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" EXACT [ChemIDplus:]
synonym: "(2Z,6E)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "(Z,E)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "cis,trans-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "(2-cis,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT [IUPAC:]
synonym: "(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-cis,6-trans-farnesol" EXACT [UniProt:]
synonym: "2-cis,6-trans-Farnesol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-PVMFERMNBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723038 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3790-71-4 "CAS Registry Number"
xref: ChemIDplus:3790-71-4 "CAS Registry Number"
xref: KEGG COMPOUND:3790-71-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03220 "KEGG COMPOUND"
is_a: CHEBI:28600

[Term]
id: CHEBI:16619
name: (2-trans,6-trans)-farnesol
alt_id: CHEBI:1286
alt_id: CHEBI:133134
alt_id: CHEBI:11487
alt_id: CHEBI:19788
def: "A farnesol that has formula C15H26O." []
synonym: "(E)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-farnesol" EXACT [ChemIDplus:]
synonym: "(E,E)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6E)-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "trans,trans-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "2-trans,6-trans-farnesol" EXACT [UniProt:]
synonym: "(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol" EXACT [IUPAC:]
synonym: "all-trans-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "trans,trans-alpha-farnesol" EXACT [NIST Chemistry WebBook:]
synonym: "2-trans,6-trans-Farnesol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRDAMVZIKSXKFV-YFVJMOTDBO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0103010001 "LIPID MAPS instance"
xref: Gmelin:2210148 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:106-28-5 "CAS Registry Number"
xref: Beilstein:1723039 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01126 "KEGG COMPOUND"
xref: ChemIDplus:106-28-5 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLZPCOQZEFWAFX-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8132082 "Beilstein Registry Number"
xref: Gmelin:2352439 "Gmelin Registry Number"
is_a: CHEBI:26244
is_a: CHEBI:25409
is_a: CHEBI:25639

[Term]
id: CHEBI:17447
name: geraniol
alt_id: CHEBI:14297
alt_id: CHEBI:24219
alt_id: CHEBI:132823
alt_id: CHEBI:5329
def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." []
synonym: "(E)-geraniol" EXACT [ChemIDplus:]
synonym: "trans-geraniol" EXACT [ChemIDplus:]
synonym: "trans-3,7-dimethyl-2,6-octadien-1-ol" EXACT [ChemIDplus:]
synonym: "(2E)-3,7-dimethylocta-2,6-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-trans-3,7-Dimethyl-2,6-octadien-1-ol" EXACT [ChemIDplus:]
synonym: "(E)-3,7-dimethyl-2,6-octadien-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-nerol" EXACT [ChemIDplus:]
synonym: "geranyl alcohol" EXACT [ChemIDplus:]
synonym: "3,7-dimethyl-trans-2,6-octadien-1-ol" EXACT [ChemIDplus:]
synonym: "lemonol" EXACT [ChemIDplus:]
synonym: "(2E)-3,7-dimethyl-2,6-octadien-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "t-geraniol" EXACT [NIST Chemistry WebBook:]
synonym: "geraniol" EXACT [UniProt:]
synonym: "Geraniol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLZPCOQZEFWAFX-JXMROGBWBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1722456 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102010016 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:106-24-1 "CAS Registry Number"
xref: Gmelin:185248 "Gmelin Registry Number"
xref: ChemIDplus:106-24-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01500 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-24-1 "CAS Registry Number"
is_a: CHEBI:24221

[Term]
id: CHEBI:29452
name: nerol
alt_id: CHEBI:548520
alt_id: CHEBI:24220
alt_id: CHEBI:7523
alt_id: CHEBI:545608
def: "A 3,7-dimethylocta-2,6-dien-1-ol that has formula C10H18O." []
synonym: "(Z)-3,7-dimethyl-2,6-octadien-1-ol" EXACT [ChemIDplus:]
synonym: "cis-geraniol" EXACT [ChEBI:]
synonym: "neryl alcohol" EXACT [ChemIDplus:]
synonym: "2-cis-3,7-dimethyl-2,6-octadien-1-ol" EXACT [ChemIDplus:]
synonym: "(Z)-geraniol" EXACT [ChemIDplus:]
synonym: "(2Z)-3,7-dimethyl-2,6-octadien-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "cis-3,7-dimethyl-2,6-octadien-1-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLZPCOQZEFWAFX-YFHOEESVBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722455 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102010010 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:106-25-2 "CAS Registry Number"
xref: Beilstein:1722454 "Beilstein Registry Number"
xref: ChemIDplus:106-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09871 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-25-2 "CAS Registry Number"
is_a: CHEBI:24221

[Term]
id: CHEBI:36759
name: geranylfarnesol
alt_id: CHEBI:24227
alt_id: CHEBI:24226
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJISWRZIEWCUBN-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7614-21-3 "CAS Registry Number"
xref: Beilstein:1797446 "Beilstein Registry Number"
is_a: CHEBI:26244
is_a: CHEBI:23849

[Term]
id: CHEBI:46762
name: (E,E,E)-geranylgeraniol
alt_id: CHEBI:5334
alt_id: CHEBI:605954
alt_id: CHEBI:18633
def: "A geranylgeraniol that has formula C20H34O." []
synonym: "Geranylgeraniol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJISWRZIEWCUBN-QIRCYJPOBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1913779 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09094 "KEGG COMPOUND"
xref: KEGG COMPOUND:24034-73-9 "CAS Registry Number"
is_a: CHEBI:24229

[Term]
id: CHEBI:18822
name: (Z,Z,Z)-geranylgeraniol
def: "A geranylgeraniol that has formula C20H34O." []
synonym: "nerylnerol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJISWRZIEWCUBN-XBQSVVNOBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5745026 "Beilstein Registry Number"
is_a: CHEBI:24229

[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" EXACT [IUPAC:]
synonym: "terpenoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "terpenoides" EXACT [IUPAC:]
synonym: "Terpenoid" EXACT [ChEBI:]
is_a: CHEBI:24913
relationship: has_parent_hydride CHEBI:35186

[Term]
id: CHEBI:23849
name: diterpenoid
def: "A terpenoid having a C20 skeleton." []
synonym: "diterpenoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20 isoprenoids" EXACT [LIPID MAPS:]
synonym: "diterpenoides" EXACT [ChEBI:]
xref: LIPID MAPS:LMPR0104 "LIPID MAPS class"
is_a: CHEBI:26873

[Term]
id: CHEBI:23847
name: diterpene alkaloid
synonym: "diterpene alkaloids" EXACT [ChEBI:]
is_a: CHEBI:23849
is_a: CHEBI:26871

[Term]
id: CHEBI:2909
name: atisine
synonym: "atisine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthorine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWVIBDAKHDJCNY-PTRUQLRHBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08660 "KEGG COMPOUND"
xref: Beilstein:1085811 "Beilstein Registry Number"
xref: KEGG COMPOUND:466-43-3 "CAS Registry Number"
xref: ChemIDplus:466-43-3 "CAS Registry Number"
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:35919
name: atidane
def: "A diterpene alkaloid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOBQEMZVRFCMHV-XABDGBQEBN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:2523
name: ajaconine
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLXRCZIALRMBJR-QSRLNDOYBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:545-61-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08656 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35919

[Term]
id: CHEBI:35911
name: aconitane
def: "A diterpene alkaloid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGJXLMNSTLJAMX-WCZGGOQOBN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:3187
name: browniine
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)-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MODXUQZMEBLSJD-DIZROUMABE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5140-42-1 "CAS Registry Number"
xref: KEGG COMPOUND:5140-42-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08665 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35911

[Term]
id: CHEBI:2414
name: 14-O-acetylbrowniine
synonym: "Browniine 14-acetate" EXACT [ChemIDplus:]
synonym: "Acetylbrowniine" EXACT [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" EXACT [ChemIDplus:]
synonym: "Browniine 14-O-acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQMFTYVYHRJVMQ-JJQLKCKLBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65601-04-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08654 "KEGG COMPOUND"
xref: KEGG COMPOUND:65601-04-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:3187

[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)-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBFGMIUWGBSAGV-OZALCXTIBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123497-99-4 "CAS Registry Number"
xref: KEGG COMPOUND:123497-99-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08662 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:4387
name: deltaline
alt_id: CHEBI:545573
synonym: "Eldeline" EXACT [ChemIDplus:]
synonym: "Deltamine 6-acetate" EXACT [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)-" EXACT [KEGG COMPOUND:]
synonym: "Delphelatine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTTPWCNKTMQMTE-TYNNPWLEBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08679 "KEGG COMPOUND"
xref: KEGG COMPOUND:6836-11-9 "CAS Registry Number"
xref: ChemIDplus:6836-11-9 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35911

[Term]
id: CHEBI:2934
name: avadharidine
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)-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38H,37H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBALYAJAWGGUCX-ITGXCJTMDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:509-16-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08661 "KEGG COMPOUND"
xref: ChemIDplus:509-16-0 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35911

[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)-" EXACT [ChemIDplus:]
synonym: "Elatine" EXACT [KEGG COMPOUND:]
synonym: "Elatin" EXACT [ChemIDplus:]
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)-" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/t20u,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOWWOODYPWDWOJ-BIZRZWJABL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:26000-16-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08681 "KEGG COMPOUND"
xref: ChemIDplus:26000-16-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35911
is_a: CHEBI:35356
is_a: CHEBI:38275

[Term]
id: CHEBI:2429
name: aconifine
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)-" EXACT [KEGG COMPOUND:]
synonym: "10-Hydroxyaconitine" EXACT [ChemIDplus:]
synonym: "Nagarine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMSKTJVHWUUOMY-CGYMCTSDBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41849-35-8 "CAS Registry Number"
xref: KEGG COMPOUND:41849-35-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08655 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35911

[Term]
id: CHEBI:6113
name: karakoline
synonym: "Karacoline" EXACT [ChemIDplus:]
synonym: "Karakoline" EXACT [KEGG COMPOUND:]
synonym: "Carmichaeline" EXACT [ChemIDplus:]
synonym: "Carmicheline" EXACT [ChemIDplus:]
synonym: "Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKQZUYOVMYOFIT-JEJCSOMWBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:39089-30-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08693 "KEGG COMPOUND"
xref: ChemIDplus:39089-30-0 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35911

[Term]
id: CHEBI:2430
name: aconitine
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: "16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate" EXACT [ChemIDplus:]
synonym: "Aconitine" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFSBVAOIAHNAPC-NPVHKAFCBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:302-27-2 "CAS Registry Number"
xref: ChemIDplus:302-27-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06091 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:35911

[Term]
id: CHEBI:36058
name: daphnane
def: "A diterpene alkaloid that has formula C22H37N." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGPFADLKIPZYRE-OWLUANBVBX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23847
is_a: CHEBI:38525

[Term]
id: CHEBI:36184
name: hetisan
def: "A diterpene alkaloid 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXRYNQDTYNAGIM-IKTLSZJQBV" EXACT 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: "retinol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26537

[Term]
id: CHEBI:17336
name: all-trans-retinol
alt_id: CHEBI:22349
alt_id: CHEBI:8816
alt_id: CHEBI:204574
alt_id: CHEBI:12783
def: "A retinol that has formula C20H30O." []
synonym: "Chocola A" EXACT [ChemIDplus:]
synonym: "all-trans-vitamin A alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "all-trans-retinyl alcohol" EXACT [ChemIDplus:]
synonym: "all-trans-retinol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alphalin" EXACT [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" EXACT [IUPAC:]
synonym: "all-trans-Retinol" EXACT [KEGG COMPOUND:]
synonym: "Vitamin A" EXACT [KEGG COMPOUND:]
synonym: "Retinol" EXACT [KEGG COMPOUND:]
synonym: "Vitamin A1" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-OVSJKPMPBW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00069 "KEGG DRUG"
xref: Gmelin:247497 "Gmelin Registry Number"
xref: LIPID MAPS:LMPR01090001 "LIPID MAPS instance"
xref: Beilstein:403040 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:68-26-8 "CAS Registry Number"
xref: LIPID MAPS:LMPR01090000 "LIPID MAPS instance"
xref: ChemIDplus:68-26-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00473 "KEGG COMPOUND"
xref: KEGG COMPOUND:11103-57-4 "CAS Registry Number"
xref: KEGG COMPOUND:68-26-8 "CAS Registry Number"
is_a: CHEBI:50211

[Term]
id: CHEBI:16302
name: 11-cis-retinol
alt_id: CHEBI:728
alt_id: CHEBI:19120
alt_id: CHEBI:11310
alt_id: CHEBI:11312
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 [KEGG COMPOUND:]
synonym: "11-cis-retinol" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-cis-retinol" EXACT [UniProt:]
synonym: "C20H30O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(/C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-IOUUIBBYBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00899 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR01090005 "LIPID MAPS instance"
is_a: CHEBI:50211

[Term]
id: CHEBI:45479
name: 13-cis-retinol
def: "A retinol that has formula C20H30O." []
synonym: "(13cis)-retinol" EXACT [ChEBI:]
synonym: "RETINOL" EXACT [MSDchem:]
synonym: "13-cis-retinol" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [IUPAC:]
synonym: "C20H30O" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\C=C(C)\\C=C\\C1=C(C)CCCC1(C)C)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPIPGXGPPPQFEQ-HWCYFHEPBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1913943 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01090011 "LIPID MAPS instance"
xref: MSDchem:RTL "MSDchem"
xref: ChemIDplus:2052-63-3 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVBOQVAIYMSUDT-HRYGCDPOBV" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C15492 "KEGG COMPOUND"
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:22341
alt_id: CHEBI:10190
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" EXACT [ChEBI:]
synonym: "gamma-retinal" EXACT [ChEBI:]
synonym: "15-apo-all-trans-lycopin-15-al" EXACT [ChEBI:]
synonym: "all-trans-1,6-seco-1,2-didehydroretinal" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-seco-1,2-didehydroretinal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQAJUQDHCUNJJY-OVWFGJEDBT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15686550 "PubMed citation"
xref: Beilstein:1959905 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-QWOVJGMICX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-UZLJJVSQDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3037158 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHUNBGSDBOWDMA-JWVBWUGMDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3037157 "Beilstein Registry Number"
is_a: CHEBI:50172

[Term]
id: CHEBI:32184
name: tazarotene
alt_id: CHEBI:595572
def: "A thiochromene that has formula C21H21NO2S." []
synonym: "Tazorac" EXACT BRAND_NAME [DrugBank:]
synonym: "Zorac" EXACT BRAND_NAME [DrugBank:]
synonym: "tazarotene" RELATED INN [ChEBI:]
synonym: "tazaroteno" EXACT INN [ChEBI:]
synonym: "Avage" EXACT 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" EXACT INN [ChEBI:]
synonym: "C21H21NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)c1ccc(nc1)C#Cc2ccc3SCCC(C)(C)c3c2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGQICQVSFDPSEI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12531 "KEGG COMPOUND"
xref: KEGG DRUG:D01132 "KEGG DRUG"
xref: DrugBank:DB00799 "DrugBank"
xref: Patent:EP284288 "Patent"
xref: Patent:US5089509 "Patent"
xref: Beilstein:8159145 "Beilstein Registry Number"
xref: ChemIDplus:118292-40-3 "CAS Registry Number"
relationship: has_role CHEBI:50176
relationship: has_role CHEBI:50266
is_a: CHEBI:26537
is_a: CHEBI:50747
is_a: CHEBI:38181

[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:10787
alt_id: CHEBI:12815
alt_id: CHEBI:23921
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIKHGUQULKYIGE-XLEYAARCDY" EXACT InChIKey [ChEBI:]
xref: Beilstein:10784819 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMLXVEXJZSTMBV-IRXZWAOJDV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2158759 "Beilstein Registry Number"
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:10874
alt_id: CHEBI:12814
alt_id: CHEBI:23919
def: "An ent-kaurane diterpenoid that has formula C20H30O." []
synonym: "ent-kaur-16-en-19-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-kaurenal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCAVDWHQNFTFBW-LHYCJURKBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2468289 "Beilstein Registry Number"
is_a: CHEBI:36760

[Term]
id: CHEBI:15416
name: ent-kaur-16-en-19-ol
alt_id: CHEBI:23922
alt_id: CHEBI:10839
alt_id: CHEBI:12816
def: "An ent-kaurane diterpenoid that has formula C20H32O." []
synonym: "ent-kaur-16-en-19-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-kaurenol" EXACT [ChEBI:]
synonym: "ent-kaur-16-en-19-ol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUJQVRFWMWRMIO-LHYCJURKBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2055313 "Beilstein Registry Number"
is_a: CHEBI:36760

[Term]
id: CHEBI:36762
name: abietane diterpenoid
synonym: "abietane diterpenoids" EXACT [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: "abieta-8,11,13-trien-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dehydroabietal" EXACT [NIST Chemistry WebBook:]
synonym: "Dehydroabietic aldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Dehydroabietinal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCLCHPWRGSDZKL-SLFFLAALBO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13601-88-2 "CAS Registry Number"
xref: Beilstein:2218584 "Beilstein Registry Number"
is_a: CHEBI:38032
is_a: CHEBI:36762

[Term]
id: CHEBI:52486
name: dehydroabietadienol
alt_id: CHEBI:111097
def: "An abietane diterpenoid that has formula C20H30O." []
synonym: "Dehydroabeityl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "Dehydroabietinol" EXACT [NIST Chemistry WebBook:]
synonym: "Dehydroabietol" EXACT [ChemIDplus:]
synonym: "[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSKGRAGZAQRSED-SLFFLAALBV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3772-55-2 "CAS Registry Number"
xref: Beilstein:2563914 "Beilstein Registry Number"
xref: ChemIDplus:3772-55-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(1R,4aR,4bS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,9,10,10a-decahydrophenanthrene-1-carbaldehyde" EXACT [IUPAC:]
synonym: "levopimaradien-18-al" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAOPEXQKBQUUSQ-LWYYNNOABM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8339068 "Beilstein Registry Number"
is_a: CHEBI:38032
is_a: CHEBI:36762

[Term]
id: CHEBI:52482
name: levopimaradienol
def: "An abietane diterpenoid that has formula C20H32O." []
synonym: "levopimarol" EXACT [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" EXACT [IUPAC:]
synonym: "levopimaradien-18-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYOURYOZWLIJFB-LWYYNNOABN" EXACT InChIKey [ChEBI:]
xref: Beilstein:8344100 "Beilstein Registry Number"
is_a: CHEBI:36762
is_a: CHEBI:38032

[Term]
id: CHEBI:29509
name: abietal
def: "An abietane diterpenoid that has formula C20H30O." []
synonym: "Abietal" EXACT [KEGG COMPOUND:]
synonym: "abieta-7,13-dien-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "abietadienal" EXACT [ChEBI:]
synonym: "Abietinal" EXACT [KEGG COMPOUND:]
synonym: "Abietaldehyde" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOFSYSONRIGEAC-LWYYNNOABP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11887 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:30232
is_a: CHEBI:36762

[Term]
id: CHEBI:36770
name: labdane diterpenoid
synonym: "labdane diterpenoids" EXACT [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36505

[Term]
id: CHEBI:42471
name: forskolin
alt_id: CHEBI:184507
def: "A labdane diterpenoid that has formula C22H34O7." []
synonym: "colforsina" EXACT [ChemIDplus:]
synonym: "colforsin" EXACT INN [ChemIDplus:]
synonym: "7beta-acetoxy-8,13-epoxy-1alpha,6beta,9alpha-trihydroxylabd-14-en-11-one" EXACT [ChemIDplus:]
synonym: "FORSKOLIN" EXACT [MSDchem:]
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: "colforsine" EXACT [ChemIDplus:]
synonym: "colforsinum" EXACT [ChemIDplus:]
synonym: "C22H34O7" 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(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHCQJHSOBUTRHG-KGGHGJDLBB" EXACT InChIKey [ChEBI:]
xref: MSDchem:FOK "MSDchem"
xref: Patent:US4476140 "Patent"
xref: ChemIDplus:66575-29-9 "CAS Registry Number"
xref: Patent:DE2557784 "Patent"
xref: Beilstein:4300863 "Beilstein Registry Number"
xref: Patent:US4088659 "Patent"
is_a: CHEBI:36770

[Term]
id: CHEBI:42430
name: methylpiperazinoforskolin
relationship: has_functional_parent CHEBI:42471
is_a: CHEBI:46920

[Term]
id: CHEBI:50295
name: 1,9-dideoxyforskolin
alt_id: CHEBI:545886
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" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZMDXUDDJYAIB-SUCLLAFCBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64657-18-7 "CAS Registry Number"
xref: Beilstein:5304980 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUZLHDUTVMZSEV-WESICCPUBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5999164 "Beilstein Registry Number"
is_a: CHEBI:36770

[Term]
id: CHEBI:9053
name: sclareol
alt_id: CHEBI:195382
def: "A labdane diterpenoid that has formula C20H36O2." []
synonym: "(13R)-Labd-14-ene-8,13-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVULBTBTFGYVRC-HHUCQEJWBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2054148 "Beilstein Registry Number"
is_a: CHEBI:36770

[Term]
id: CHEBI:32898
name: baccatin III
alt_id: CHEBI:158040
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVMSOCFBDVBLFW-VHLOTGQHBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27548-93-2 "CAS Registry Number"
xref: Beilstein:1445625 "Beilstein Registry Number"
xref: KEGG COMPOUND:27548-93-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11900 "KEGG COMPOUND"
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:508156
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWLXLRUDGLRYDR-ZHPRIASZBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11700 "KEGG COMPOUND"
xref: KEGG COMPOUND:32981-86-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:32898
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHXBWTCSJBQSGI-QOBCYHTABG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11899 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32898
is_a: CHEBI:52557

[Term]
id: CHEBI:45863
name: taxol
alt_id: CHEBI:45862
alt_id: CHEBI:7887
alt_id: CHEBI:108062
def: "Antineoplastic agent isolated from the bark of the Pacific yew tree, Taxus brevifolia." []
synonym: "TAXOL" EXACT [MSDchem:]
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" EXACT [ChemIDplus:]
synonym: "Paclitaxel" EXACT [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" EXACT [ChemIDplus:]
synonym: "Taxol A" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h48H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCINICONZNJXQF-GXKQXQCDDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:TA1 "MSDchem"
xref: ChemIDplus:33069-62-4 "CAS Registry Number"
xref: KEGG DRUG:D00491 "KEGG DRUG"
xref: KEGG COMPOUND:33069-62-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07394 "KEGG COMPOUND"
is_a: CHEBI:52557
relationship: has_role CHEBI:35610
relationship: has_functional_parent CHEBI:32898

[Term]
id: CHEBI:47770
name: phytantriol
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGIHFIDULQUVJG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23849

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVWYIWRSDKQRFM-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:10812805 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVWYIWRSDKQRFM-SOAMZJECBB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48936

[Term]
id: CHEBI:49192
name: pimarane diterpenoid
synonym: "pimarane diterpenoid" EXACT [ChEBI:]
synonym: "pimarane diterpenoids" EXACT [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36547

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISTOHHFNKVUOKP-BRUMOIPRBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100440-25-3 "CAS Registry Number"
is_a: CHEBI:23849
is_a: CHEBI:49319

[Term]
id: CHEBI:50367
name: taxane diterpenoid
synonym: "taxane diterpenoid" EXACT [ChEBI:]
synonym: "taxane diterpenoids" EXACT [ChEBI:]
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:36064

[Term]
id: CHEBI:15208
name: taxuyunnanin C
alt_id: CHEBI:511625
def: "A taxane diterpenoid that has formula C28H40O8." []
synonym: "Taxuyunnanin C" EXACT [KEGG COMPOUND:]
synonym: "taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFFHSFCOKCGBBW-VCPDXWRABT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15537 "KEGG COMPOUND"
is_a: CHEBI:50367

[Term]
id: CHEBI:11302
name: 10-desacetyltaxuyunnanin C
alt_id: CHEBI:511662
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAKDXBHPGCOTQG-SFPMZPPXBV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50367

[Term]
id: CHEBI:30041
name: taxa-4(20),11-dien-5alpha,13alpha-diol
alt_id: CHEBI:29682
alt_id: CHEBI:15202
def: "A taxane diterpenoid that has formula C20H32O2." []
synonym: "Taxa-4(20),11(12)-dien-5alpha,13alpha-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTDWDDILICLAEK-SORZXXQLBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11897 "KEGG COMPOUND"
xref: KEGG COMPOUND:357436-25-0 "CAS Registry Number"
is_a: CHEBI:50367

[Term]
id: CHEBI:30038
name: taxa-4(20),11-dien-5alpha-ol
alt_id: CHEBI:15203
alt_id: CHEBI:29684
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHDGSWAXTYWVOP-TXJVSEOTBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11895 "KEGG COMPOUND"
xref: KEGG COMPOUND:178888-02-3 "CAS Registry Number"
is_a: CHEBI:50367

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHFDWNJLUATPID-AHKHSGQUBG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23849

[Term]
id: CHEBI:32023
name: plaunotol
alt_id: CHEBI:137657
def: "A diterpenoid that has formula C20H34O2." []
synonym: "Kelnac" EXACT [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: "(E,Z,E)-7-Hydroxymethyl-3,11,15-trimethyl-2,6,10,14-hexadecatetraen-1-ol" EXACT [ChemIDplus:]
synonym: "Plaunotolum" EXACT [ChemIDplus:]
synonym: "C20H34O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(CO)=C\\CC\\C(C)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUWYPNNPLSRNPS-UNTSEYQFBD" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01803 "KEGG DRUG"
xref: ChemIDplus:64218-02-6 "CAS Registry Number"
xref: Beilstein:2217548 "Beilstein Registry Number"
xref: Patent:US4059641 "Patent"
xref: KEGG DRUG:64218-02-6 "CAS Registry Number"
is_a: CHEBI:15734
is_a: CHEBI:23849

[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" EXACT [ChEBI:]
synonym: "(13S)-pimara-7,15-dien-18-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopimarinal" EXACT [ChEBI:]
synonym: "isopimaral" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLLZQKHFTCHPED-VYJAJWGXBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2143815 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "7,15-Isopimaradien-18-ol" EXACT [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" EXACT [IUPAC:]
synonym: "isopimarinol" EXACT [ChEBI:]
synonym: "Isopimara-7,15-dien-19-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUEINKIQNGZKPL-VYJAJWGXBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2132408 "Beilstein Registry Number"
xref: ChemIDplus:83692-05-1 "CAS Registry Number"
is_a: CHEBI:38032
is_a: CHEBI:23849
relationship: has_parent_hydride CHEBI:52280

[Term]
id: CHEBI:52557
name: tetracyclic diterpenoid
def: "A terpenoid having a C20 tetracyclic skeleton." []
synonym: "tetracyclic diterpenoids" EXACT [ChEBI:]
is_a: CHEBI:23849

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODCPNBCPLWJVQI-XEUIXDHIBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11890 "KEGG COMPOUND"
xref: KEGG COMPOUND:101143-85-5 "CAS Registry Number"
xref: Beilstein:4993974 "Beilstein Registry Number"
is_a: CHEBI:52557

[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" EXACT [ChEBI:]
is_a: CHEBI:23849
relationship: has_functional_parent CHEBI:23044

[Term]
id: CHEBI:53666
name: kaurane diterpenoid
def: "A diterpenoid compound having a kaurane skeleton." []
synonym: "kaurane diterpenoids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZSRMADKTOBCNT-PINDGCKHBE" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:18391465 "PubMed citation"
xref: Beilstein:2504246 "Beilstein Registry Number"
is_a: CHEBI:50062
is_a: CHEBI:53666

[Term]
id: CHEBI:25409
name: monoterpenoid
def: "A terpenoid having a C10 skeleton." []
synonym: "monoterpenoids" EXACT [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:17580
name: linalool
alt_id: CHEBI:133135
alt_id: CHEBI:1417
alt_id: CHEBI:11712
alt_id: CHEBI:19917
def: "An octadienol that has formula C10H18O." []
synonym: "linalyl alcohol" EXACT [ChemIDplus:]
synonym: "2,6-dimethylocta-2,7-dien-6-ol" EXACT [NIST Chemistry WebBook:]
synonym: "3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-linalool" EXACT [NIST Chemistry WebBook:]
synonym: "3,7-Dimethylocta-1,6-dien-3-ol" EXACT [KEGG COMPOUND:]
synonym: "Linalool" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCCC(C)(O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDOSHBSSFJOMGT-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:78-70-6 "CAS Registry Number"
xref: Beilstein:1362385 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102010004 "LIPID MAPS instance"
xref: Gmelin:406448 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03985 "KEGG COMPOUND"
xref: KEGG COMPOUND:78-70-6 "CAS Registry Number"
xref: ChemIDplus:78-70-6 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-Linalool" EXACT [KEGG COMPOUND:]
synonym: "(3S)-3,7-dimethyl-1,6-octadien-3-ol" EXACT [ChemIDplus:]
synonym: "(S)-(+)-Linalool" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC[C@](C)(O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDOSHBSSFJOMGT-SNVBAGLBBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:126-90-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:126-90-9 "CAS Registry Number"
xref: Beilstein:1721486 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11389 "KEGG COMPOUND"
xref: KEGG COMPOUND:126-90-9 "CAS Registry Number"
is_a: CHEBI:17580
relationship: is_enantiomer_of CHEBI:28

[Term]
id: CHEBI:28
name: (R)-linalool
alt_id: CHEBI:498941
def: "A linalool that has formula C10H18O." []
synonym: "(R)-3,7-dimethyl-1,6-octadien-3-ol" EXACT [ChemIDplus:]
synonym: "(-)-Linalool" EXACT [KEGG COMPOUND:]
synonym: "(3R)-3,7-dimethylocta-1,6-dien-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-Linalool" EXACT [KEGG COMPOUND:]
synonym: "(-)-3,7-dimethyl-1,6-octadien-3-ol" EXACT [ChemIDplus:]
synonym: "(3R)-3,7-dimethyl-1,6-octadien-3-ol" EXACT [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC[C@@](C)(O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDOSHBSSFJOMGT-JTQLQIEIBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:126-91-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11388 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102010013 "LIPID MAPS instance"
xref: KEGG COMPOUND:126-91-0 "CAS Registry Number"
xref: Beilstein:4290982 "Beilstein Registry Number"
xref: Beilstein:1721487 "Beilstein Registry Number"
is_a: CHEBI:17580
relationship: is_enantiomer_of CHEBI:98

[Term]
id: CHEBI:22912
name: bornane monoterpenoid
synonym: "bornane monoterpenoids" EXACT [ChEBI:]
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:35783

[Term]
id: CHEBI:25590
name: norbornane monoterpenoid
synonym: "norbornane monoterpenoids" EXACT [ChEBI:]
is_a: CHEBI:22912

[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" EXACT [ChemIDplus:]
synonym: "(1S-(1alpha,2alpha(Z),4alpha))-2-Methyl-5-(2-methyl-3-methylenebicyclo(2.2.1)hept-2-yl)-2-penten-1-ol" EXACT [ChemIDplus:]
synonym: "2-Methyl-5-(2-methyl-3-methylene-2-norbornyl)-2-penten-1-ol" EXACT [ChemIDplus:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJYKYCDSGQGTRJ-GQYWAMEOBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09720 "KEGG COMPOUND"
xref: ChemIDplus:77-42-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:77-42-9 "CAS Registry Number"
xref: KEGG COMPOUND:77-42-9 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "d-alpha-Santalol" EXACT [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" EXACT [ChemIDplus:]
synonym: "Sandal" EXACT [ChemIDplus:]
synonym: "Santalol A" EXACT [ChemIDplus:]
synonym: "(+)-alpha-Santalol" EXACT [NIST Chemistry WebBook:]
synonym: "cis-alpha-Santalol" EXACT [ChemIDplus:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC3C(C1)[C@]3(C)[C@]2(C)CC\\C=C(\\C)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDEQKAVEYSOLJX-BKKZDLJQBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:115-71-9 "CAS Registry Number"
xref: ChemIDplus:115-71-9 "CAS Registry Number"
xref: KEGG COMPOUND:C09719 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:115-71-9 "CAS Registry Number"
is_a: CHEBI:22912
is_a: CHEBI:33911

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Sumatra camphor" RELATED [NIST Chemistry WebBook:]
synonym: "endo-2-camphanol" EXACT [NIST Chemistry WebBook:]
synonym: "bornyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT [NIST Chemistry WebBook:]
synonym: "Borneo camphor" EXACT [NIST Chemistry WebBook:]
synonym: "endo-2-hydroxycamphane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTGKSKDOIYIVQL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:185292 "Gmelin Registry Number"
xref: ChemIDplus:507-70-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:507-70-0 "CAS Registry Number"
xref: Beilstein:1903042 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01411 "KEGG COMPOUND"
xref: KEGG COMPOUND:507-70-0 "CAS Registry Number"
is_a: CHEBI:22912
relationship: has_role CHEBI:27311

[Term]
id: CHEBI:15393
name: (+)-borneol
alt_id: CHEBI:18440
alt_id: CHEBI:545022
alt_id: CHEBI:10756
alt_id: CHEBI:546349
alt_id: CHEBI:14
def: "A borneol that has formula C10H18O." []
synonym: "D-borneol" EXACT [ChemIDplus:]
synonym: "d-borneol" EXACT [ChemIDplus:]
synonym: "(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,4R)-borneol" EXACT [ChemIDplus:]
synonym: "(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT [ChemIDplus:]
synonym: "(+)-borneol" EXACT [UniProt:]
synonym: "endo-2-Bornanol" EXACT [KEGG COMPOUND:]
synonym: "Borneocamphor" EXACT [KEGG COMPOUND:]
synonym: "Sumatra camphor" RELATED [KEGG COMPOUND:]
synonym: "d-Borneol" EXACT [KEGG COMPOUND:]
synonym: "(+)-Borneol" EXACT [KEGG COMPOUND:]
synonym: "(1R,2S,4R)-(+)-Borneol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTGKSKDOIYIVQL-WEDXCCLWBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:464-43-7 "CAS Registry Number"
xref: Beilstein:2038056 "Beilstein Registry Number"
xref: KEGG COMPOUND:464-43-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01765 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15394
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" EXACT [NIST Chemistry WebBook:]
synonym: "L-borneol" EXACT [NIST Chemistry WebBook:]
synonym: "l-borneol" EXACT [ChemIDplus:]
synonym: "(1S-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "L-Borneol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTGKSKDOIYIVQL-QXFUBDJGBS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:464-45-9 "CAS Registry Number"
xref: Beilstein:3587558 "Beilstein Registry Number"
xref: Beilstein:2038053 "Beilstein Registry Number"
xref: ChemIDplus:464-45-9 "CAS Registry Number"
xref: KEGG COMPOUND:464-45-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01766 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15393
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" EXACT [UM-BBD:]
synonym: "bornane-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dioxocamphane" EXACT [UM-BBD:]
synonym: "C10H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CC(=O)C1(C)CC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDIUFGIXIGLRSM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0409 "UM-BBD compID"
xref: LIPID MAPS:LMPR0102120008 "LIPID MAPS instance"
xref: ChemIDplus:4230-32-4 "CAS Registry Number"
xref: Beilstein:1939221 "Beilstein Registry Number"
is_a: CHEBI:22912

[Term]
id: CHEBI:15392
name: (1R)-bornane-2,5-dione
alt_id: CHEBI:18439
alt_id: CHEBI:13
alt_id: CHEBI:19384
alt_id: CHEBI:10755
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" EXACT [KEGG COMPOUND:]
synonym: "(+)-Bornane-2,5-dione" EXACT [KEGG COMPOUND:]
synonym: "(+)-bornane-2,5-dione" EXACT [UniProt:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC(=O)[C@]1(C)CC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDIUFGIXIGLRSM-WKEGUHRABP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3196616 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03037 "KEGG COMPOUND"
is_a: CHEBI:36775
relationship: is_enantiomer_of CHEBI:36776

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDIUFGIXIGLRSM-LHLIQPBNBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2613412 "Beilstein Registry Number"
is_a: CHEBI:36775
relationship: is_enantiomer_of CHEBI:15392

[Term]
id: CHEBI:34607
name: bornane-2,3-dione
alt_id: CHEBI:190238
def: "A bornane monoterpenoid that has formula C10H14O2." []
synonym: "Camphorquinone" EXACT [KEGG COMPOUND:]
synonym: "1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "camphoquinone" EXACT [NIST Chemistry WebBook:]
synonym: "camphor quinone" EXACT [ChemIDplus:]
synonym: "bornane-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-bornanedione" EXACT [NIST Chemistry WebBook:]
synonym: "camphoroquinone" EXACT [ChemIDplus:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC1(C)C(=O)C2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNQXSTWCDUXYEZ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:482102 "Gmelin Registry Number"
xref: KEGG COMPOUND:465-29-2 "CAS Registry Number"
xref: ChemIDplus:10373-78-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:465-29-2 "CAS Registry Number"
xref: Beilstein:1909463 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14515 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNQXSTWCDUXYEZ-QUBYGPBYBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2767-84-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:2767-84-2 "CAS Registry Number"
xref: Beilstein:2613999 "Beilstein Registry Number"
xref: Beilstein:3649450 "Beilstein Registry Number"
is_a: CHEBI:34607
relationship: is_enantiomer_of CHEBI:36778

[Term]
id: CHEBI:36778
name: (1R)-bornane-2,3-dione
def: "A bornane-2,3-dione that has formula C10H14O2." []
synonym: "(1R)-(-)-camphorquinone" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H14O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNQXSTWCDUXYEZ-LDWIPMOCBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3649451 "Beilstein Registry Number"
xref: Gmelin:1006674 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10334-26-6 "CAS Registry Number"
xref: Beilstein:2327696 "Beilstein Registry Number"
is_a: CHEBI:34607
relationship: is_enantiomer_of CHEBI:36777

[Term]
id: CHEBI:25186
name: p-menthane monoterpenoid
synonym: "p-menthane monoterpenoids" EXACT [ChEBI:]
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:25187
name: p-menthan-3-ol
is_a: CHEBI:25186
relationship: has_role CHEBI:27311

[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" EXACT [NIST Chemistry WebBook:]
synonym: "cis-1,3,cis-1,4-menthol" EXACT [NIST Chemistry WebBook:]
synonym: "iso-neomenthol" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20O" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CC(C)[C@H]1CC[C@@H](C)C[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9-,10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOOLISFMXDJSKH-OPRDCNLKBQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:491-02-1 "CAS Registry Number"
xref: ChemIDplus:491-02-1 "CAS Registry Number"
is_a: CHEBI:25187

[Term]
id: CHEBI:15402
name: (+)-neomenthol
alt_id: CHEBI:34
alt_id: CHEBI:10763
alt_id: CHEBI:18452
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: "(+)-neomenthol" EXACT [UniProt:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOOLISFMXDJSKH-UTLUCORTBH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090003 "LIPID MAPS instance"
xref: KEGG COMPOUND:2216-52-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00553 "KEGG COMPOUND"
is_a: CHEBI:25187

[Term]
id: CHEBI:15409
name: (-)-menthol
alt_id: CHEBI:18493
alt_id: CHEBI:604582
alt_id: CHEBI:584256
alt_id: CHEBI:101
alt_id: CHEBI:10779
alt_id: CHEBI:545611
def: "A p-menthan-3-ol that has formula C10H20O." []
synonym: "(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1alpha,2beta,5alpha)-5-methyl-2(1-methylethyl)cyclohexanol" EXACT [ChEBI:]
synonym: "hexahydrothymol" EXACT [ChEBI:]
synonym: "L-Menthol" EXACT [KEGG COMPOUND:]
synonym: "(-)-Menthol" EXACT [KEGG COMPOUND:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOOLISFMXDJSKH-KXUCPTDWBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090001 "LIPID MAPS instance"
xref: KEGG COMPOUND:2216-51-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00400 "KEGG COMPOUND"
is_a: CHEBI:25187

[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" EXACT [NIST Chemistry WebBook:]
synonym: "5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [NIST Chemistry WebBook:]
synonym: "2-isopropyl-5-methylcyclohexanone" EXACT [NIST Chemistry WebBook:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC(C)CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10458-14-7 "CAS Registry Number"
xref: ChemIDplus:10458-14-7 "CAS Registry Number"
xref: Gmelin:637156 "Gmelin Registry Number"
xref: Beilstein:774527 "Beilstein Registry Number"
is_a: CHEBI:25186
relationship: has_role CHEBI:27311

[Term]
id: CHEBI:36493
name: isomenthone
synonym: "isomenthone" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-p-menthan-3-one" EXACT [ChemIDplus:]
synonym: "rel-(2R,5R)-2-isopropyl-5-methylcyclohexanone" EXACT [IUPAC:]
synonym: "cis-p-menthan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(1R,4R)-p-menthan-3-one" EXACT [IUPAC:]
synonym: "(2R,5R)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [ChemIDplus:]
synonym: "rel-(2R,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:3195564 "Beilstein Registry Number"
xref: ChemIDplus:491-07-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:491-07-6 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "d-isomenthone" EXACT [NIST Chemistry WebBook:]
synonym: "(1R,4R)-p-menthan-3-one" EXACT [IUPAC:]
synonym: "(2R,5R)-2-isopropyl-5-methylcyclohexanone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-RKDXNWHRBG" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090044 "LIPID MAPS instance"
xref: ChemIDplus:1196-31-2 "CAS Registry Number"
xref: Beilstein:2041366 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1196-31-2 "CAS Registry Number"
xref: Beilstein:5245019 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11952 "KEGG COMPOUND"
xref: KEGG COMPOUND:1196-31-2 "CAS Registry Number"
is_a: CHEBI:36493
relationship: is_enantiomer_of CHEBI:36496

[Term]
id: CHEBI:36496
name: (-)-isomenthone
def: "An isomenthone that has formula C10H18O." []
synonym: "(1S,4S)-p-menthan-3-one" EXACT [IUPAC:]
synonym: "(-)-isomenthone" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,4S)-(-)-p-menthan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "(2S-cis)-5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [NIST Chemistry WebBook:]
synonym: "(2S,5S)-2-isopropyl-5-methylcyclohexanone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-IUCAKERBBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2205779 "Beilstein Registry Number"
xref: Gmelin:506095 "Gmelin Registry Number"
xref: Beilstein:5245022 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:18309-28-9 "CAS Registry Number"
is_a: CHEBI:36493
relationship: is_enantiomer_of CHEBI:36492

[Term]
id: CHEBI:36503
name: menthone
synonym: "trans-menthan-3-one" EXACT [ChemIDplus:]
synonym: "(2R,5S)-rel-5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [ChemIDplus:]
synonym: "trans-menthone" EXACT [ChemIDplus:]
synonym: "trans-5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(2R,5S)-2-isopropyl-5-methylcyclohexanone" EXACT [IUPAC:]
synonym: "trans-p-menthan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "menthone" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(2R,5S)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "rel-(1R,4S)-p-menthan-3-one" EXACT [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:89-80-5 "CAS Registry Number"
xref: Beilstein:10073224 "Beilstein Registry Number"
xref: ChemIDplus:89-80-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(2R,5S)-2-isopropyl-5-methylcyclohexanone" EXACT [IUPAC:]
synonym: "(+)-Menthone" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@H]1CC[C@H](C)CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-DTWKUNHWBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:5245020 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11390 "KEGG COMPOUND"
xref: KEGG COMPOUND:3391-87-5 "CAS Registry Number"
xref: Beilstein:2041367 "Beilstein Registry Number"
xref: ChemIDplus:3391-87-5 "CAS Registry Number"
is_a: CHEBI:36503
relationship: is_enantiomer_of CHEBI:15410

[Term]
id: CHEBI:15410
name: (-)-menthone
alt_id: CHEBI:10780
alt_id: CHEBI:116653
alt_id: CHEBI:102
alt_id: CHEBI:18494
def: "A menthone that has formula C10H18O." []
synonym: "(2S,5R)-5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [ChemIDplus:]
synonym: "l-menthone" EXACT [ChemIDplus:]
synonym: "(1R,4S)-p-menthan-3-one" EXACT [IUPAC:]
synonym: "(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S-trans)-5-methyl-2-(1-methylethyl)cyclohexanone" EXACT [ChemIDplus:]
synonym: "(2S,5R)-2-isopropyl-5-methylcyclohexanone" EXACT [IUPAC:]
synonym: "l-Menthone" EXACT [KEGG COMPOUND:]
synonym: "p-Menthan-3-one" EXACT [KEGG COMPOUND:]
synonym: "(-)-Menthone" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC[C@@H](C)CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFLGAXVYCFJBMK-BDAKNGLRBF" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090004 "LIPID MAPS instance"
xref: Beilstein:2041368 "Beilstein Registry Number"
xref: Beilstein:3648743 "Beilstein Registry Number"
xref: Beilstein:3648744 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00843 "KEGG COMPOUND"
xref: KEGG COMPOUND:14073-97-3 "CAS Registry Number"
xref: ChemIDplus:14073-97-3 "CAS Registry Number"
is_a: CHEBI:36503
relationship: is_enantiomer_of CHEBI:31

[Term]
id: CHEBI:25040
name: limonene monoterpenoid
synonym: "limonene monoterpenoids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKZWTZTZWGWEGE-UTLUCORTBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07276 "KEGG COMPOUND"
xref: ChEBI:c0673 "UM-BBD compID"
xref: LIPID MAPS:LMPR0102090016 "LIPID MAPS instance"
xref: Beilstein:2325340 "Beilstein Registry Number"
is_a: CHEBI:25040
is_a: CHEBI:17219
relationship: is_enantiomer_of CHEBI:50244

[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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "limonene 1,2-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "limonene 1,2-epoxide" EXACT [NIST Chemistry WebBook:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CCC2(C)OC2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1195-92-2 "CAS Registry Number"
xref: Beilstein:111814 "Beilstein Registry Number"
xref: ChemIDplus:1195-92-2 "CAS Registry Number"
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: "(4R)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-epoxy-4betaH-p-menth-8-ene" EXACT [IUPAC:]
synonym: "Limonene oxide" EXACT [KEGG COMPOUND:]
synonym: "Limonene-1,2-epoxide" EXACT [KEGG COMPOUND:]
synonym: "(4R)-Limonene-1,2-epoxide" EXACT [KEGG COMPOUND:]
synonym: "(4R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" EXACT [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC2(C)OC2C1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-XNWIYYODBH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16780354 "PubMed citation"
xref: LIPID MAPS:LMPR0102090015 "LIPID MAPS instance"
xref: KEGG COMPOUND:C07271 "KEGG COMPOUND"
xref: KEGG COMPOUND:1195-92-2 "CAS Registry Number"
xref: ChEBI:c0672 "UM-BBD compID"
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" EXACT [MSDchem:]
synonym: "(+)-trans-limonene oxide" EXACT [ChemIDplus:]
synonym: "(1S,4R,6R)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" EXACT [MSDchem:]
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" EXACT [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC[C@]2(C)O[C@]2([H])C1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-BBBLOLIVBS" EXACT InChIKey [ChEBI:]
xref: MSDchem:LEO "MSDchem"
xref: Beilstein:80940 "Beilstein Registry Number"
xref: ChemIDplus:6909-30-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(1R,4R,6S)-4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CC[C@@]2(C)O[C@@]2([H])C1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCEFMUBVSUDRLG-KXUCPTDWBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4680-24-4 "CAS Registry Number"
xref: Beilstein:80941 "Beilstein Registry Number"
is_a: CHEBI:35672

[Term]
id: CHEBI:15420
name: perillyl alcohol
alt_id: CHEBI:548439
alt_id: CHEBI:8022
alt_id: CHEBI:14772
alt_id: CHEBI:18496
def: "A limonene monoterpenoid that has formula C10H16O." []
synonym: "Perillol" EXACT [ChemIDplus:]
synonym: "Isocarveol" EXACT [ChemIDplus:]
synonym: "Perilla alcohol" EXACT [ChemIDplus:]
synonym: "p-Mentha-1,8-dien-7-ol" EXACT [ChemIDplus:]
synonym: "4-Isopropenyl-1-cyclohexene carbinol" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-Hydroxymethyl-4-isopropenyl-1-cyclohexene" EXACT [ChemIDplus:]
synonym: "4-Isopropenylcyclohex-1-en-1-ylmethanol" EXACT [ChemIDplus:]
synonym: "Perillyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "perillyl alcohol" EXACT [UniProt:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(CO)=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDTYTMIUWGWIMO-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:536-59-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02452 "KEGG COMPOUND"
xref: KEGG COMPOUND:536-59-4 "CAS Registry Number"
is_a: CHEBI:25040

[Term]
id: CHEBI:10782
name: (-)-perillyl alcohol
alt_id: CHEBI:498942
def: "A perillyl alcohol that has formula C10H16O." []
synonym: "Perillyl alcohol" RELATED [KEGG COMPOUND:]
synonym: "4-isopropenylcyclohex-1-en-1-ylmethanol" EXACT [ChEBI:]
synonym: "[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Perillyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CCC(CO)=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDTYTMIUWGWIMO-SNVBAGLBBH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090008 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02452 "KEGG COMPOUND"
is_a: CHEBI:15420

[Term]
id: CHEBI:17219
name: limonene-1,2-diol
alt_id: CHEBI:6464
alt_id: CHEBI:14507
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)-" EXACT [ChemIDplus:]
synonym: "1-Methyl-4-(1-methylvinyl)cyclohexane-1,2-diol" EXACT [ChemIDplus:]
synonym: "p-Menth-8(9)-ene-1,2-diol" EXACT [ChemIDplus:]
synonym: "Limonene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(C)(O)C(O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKZWTZTZWGWEGE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1946-00-5 "CAS Registry Number"
xref: Beilstein:2553629 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07276 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKZWTZTZWGWEGE-IVZWLZJFBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3195724 "Beilstein Registry Number"
is_a: CHEBI:17219
relationship: is_enantiomer_of CHEBI:18515

[Term]
id: CHEBI:23046
name: carveol
def: "A limonene monoterpenoid that has formula C10H16O." []
synonym: "p-Mentha-6,8-dien-2-ol" EXACT [ChemIDplus:]
synonym: "5-Isopropenyl-2-methyl-2-cyclohexen-1-ol" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=C)C1CC=C(C)C(O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-48-9 "CAS Registry Number"
xref: Beilstein:1861032 "Beilstein Registry Number"
relationship: has_role CHEBI:27311
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-ZJUUUORDBP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090005 "LIPID MAPS instance"
xref: ChemIDplus:2102-58-1 "CAS Registry Number"
xref: Beilstein:2206715 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00964 "KEGG COMPOUND"
xref: ChEBI:c0628 "UM-BBD compID"
relationship: is_enantiomer_of CHEBI:15388
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" EXACT [KEGG COMPOUND:]
synonym: "(+)-trans-Carveol" EXACT [KEGG COMPOUND:]
synonym: "(+)-trans-carveol" EXACT [UniProt:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CC=C(C)[C@H](O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-VHSXEESVBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206717 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11409 "KEGG COMPOUND"
is_a: CHEBI:23046
relationship: is_enantiomer_of CHEBI:15389

[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" EXACT [KEGG COMPOUND:]
synonym: "(+)-(4S,6S)-cis-carveol" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CC=C(C)[C@@H](O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-UWVGGRQHBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206716 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11408 "KEGG COMPOUND"
is_a: CHEBI:23046
relationship: is_enantiomer_of CHEBI:227

[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" EXACT [ChEBI:]
synonym: "CC(=C)[C@@H]1CC=C(C)[C@H](O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAVONGHXFVOKBV-NXEZZACHBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042973 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11395 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102090030 "LIPID MAPS instance"
is_a: CHEBI:23046
relationship: is_enantiomer_of CHEBI:232

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDFQXBNVOAKNAY-HWOCKDDLBF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25186

[Term]
id: CHEBI:15387
name: (+)-cis-sabinol
alt_id: CHEBI:55
alt_id: CHEBI:18445
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 [KEGG COMPOUND:]
synonym: "(+)-cis-sabinol" EXACT [ChEBI:]
synonym: "(+)-cis-sabinol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDFQXBNVOAKNAY-BBBLOLIVBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02213 "KEGG COMPOUND"
xref: KEGG COMPOUND:471-16-9 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:18481
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDFQXBNVOAKNAY-IVZWLZJFBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6912099 "Beilstein Registry Number"
is_a: CHEBI:26590
relationship: is_enantiomer_of CHEBI:15387

[Term]
id: CHEBI:16377
name: sabinene hydrate
alt_id: CHEBI:26589
alt_id: CHEBI:8993
alt_id: CHEBI:15057
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: "sabinene hydrate" EXACT [UniProt:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C12CCC(C)(O)C1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXSDPILWMGFJMM-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02462 "KEGG COMPOUND"
xref: KEGG COMPOUND:546-79-2 "CAS Registry Number"
is_a: CHEBI:25186

[Term]
id: CHEBI:23243
name: cineole
synonym: "cineoles" EXACT [ChEBI:]
relationship: has_role CHEBI:27311
is_a: CHEBI:25186

[Term]
id: CHEBI:27961
name: 1,8-cineole
alt_id: CHEBI:18956
alt_id: CHEBI:23242
alt_id: CHEBI:41535
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" EXACT [ChemIDplus:]
synonym: "1,8-oxido-p-menthane" EXACT [NIST Chemistry WebBook:]
synonym: "1,8-epoxy-p-menthane" EXACT [ChemIDplus:]
synonym: "eucalyptol" EXACT [ChemIDplus:]
synonym: "1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE" EXACT [MSDchem:]
synonym: "Zineol" EXACT [NIST Chemistry WebBook:]
synonym: "1,8-Cineole" EXACT [KEGG COMPOUND:]
synonym: "1,8-Cineol" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@]12CC[C@@H](CC1)C(C)(C)O2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEEGYLXZBRQIMU-WAAGHKOSBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:105109 "Beilstein Registry Number"
xref: Gmelin:131076 "Gmelin Registry Number"
xref: ChemIDplus:470-82-6 "CAS Registry Number"
xref: Beilstein:5239941 "Beilstein Registry Number"
xref: MSDchem:CNL "MSDchem"
xref: KEGG COMPOUND:C09844 "KEGG COMPOUND"
xref: KEGG COMPOUND:470-82-6 "CAS Registry Number"
relationship: has_role CHEBI:35617
is_a: CHEBI:23243

[Term]
id: CHEBI:16271
name: 6-endo-hydroxycineole
alt_id: CHEBI:12200
alt_id: CHEBI:20718
alt_id: CHEBI:2239
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVCUGZBVCHODNB-OYNCUSHFBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5727572 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03092 "KEGG COMPOUND"
is_a: CHEBI:23243

[Term]
id: CHEBI:16123
name: 6-oxocineole
alt_id: CHEBI:12225
alt_id: CHEBI:20748
alt_id: CHEBI:2228
def: "A cineole that has formula C10H16O2." []
synonym: "(-)-1,3,3-Trimethyl-2-oxabicyclo(2.2.1)octan-6-one" EXACT [ChemIDplus:]
synonym: "(R)-1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octan-6-one" EXACT [ChemIDplus:]
synonym: "(1R,4S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Oxocineole" EXACT [KEGG COMPOUND:]
synonym: "(1R,4S)-1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6-one" EXACT [KEGG COMPOUND:]
synonym: "C10H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)O[C@]2(C)CC[C@H]1CC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCBAAZXPXFYPBE-OIBJUYFYBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70222-88-7 "CAS Registry Number"
xref: Beilstein:81893 "Beilstein Registry Number"
xref: KEGG COMPOUND:70222-88-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00848 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVCUGZBVCHODNB-QXFUBDJGBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1422122 "Beilstein Registry Number"
is_a: CHEBI:23243

[Term]
id: CHEBI:37046
name: p-menth-8-en-3-one
synonym: "Isopulegone" EXACT [ChemIDplus:]
synonym: "p-menth-8-en-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-4-isopropenyl-3-cyclohexanone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMIANEGNSBUGDJ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29606-79-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMIANEGNSBUGDJ-RKDXNWHRBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2500102 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090043 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11951 "KEGG COMPOUND"
is_a: CHEBI:37046

[Term]
id: CHEBI:2866
name: ascaridole
alt_id: CHEBI:564555
alt_id: CHEBI:605201
def: "A p-menthane monoterpenoid that has formula C10H16O2." []
synonym: "1-methyl-4-(1-methylethyl)-2,3-dioxabicyclo[2.2.2]oct-5-ene" EXACT [NIST Chemistry WebBook:]
synonym: "Ascaridole" EXACT [KEGG COMPOUND:]
synonym: "1-isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-peroxido-p-menthene-2" EXACT [ChemIDplus:]
synonym: "1,4-peroxy-p-menth-2-ene" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-epidioxy-p-menth-2-ene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGYMHQJELJYRQS-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:512-85-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:512-85-6 "CAS Registry Number"
xref: Beilstein:121382 "Beilstein Registry Number"
xref: KEGG COMPOUND:512-85-6 "CAS Registry Number"
xref: KEGG COMPOUND:C09836 "KEGG COMPOUND"
is_a: CHEBI:25186
relationship: has_role CHEBI:35444

[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" EXACT [ChemIDplus:]
synonym: "3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Carvomenthenone" EXACT [ChemIDplus:]
synonym: "6-Isopropyl-3-methylcyclohex-2-enone" EXACT [ChemIDplus:]
synonym: "p-Menth-1-en-3-one" EXACT [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)C1CCC(C)=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSTPAHQEHQSRJD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89-81-6 "CAS Registry Number"
xref: Patent:US2972632 "Patent"
xref: Beilstein:1907772 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(S)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" EXACT [ChemIDplus:]
synonym: "(S)-piperitone" EXACT [ChEBI:]
synonym: "d-Piperitone" EXACT [KEGG COMPOUND:]
synonym: "(+)-Piperitone" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CCC(C)=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSTPAHQEHQSRJD-VIFPVBQEBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042974 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090024 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09885 "KEGG COMPOUND"
xref: ChemIDplus:6091-50-5 "CAS Registry Number"
xref: KEGG COMPOUND:6091-50-5 "CAS Registry Number"
is_a: CHEBI:48933
relationship: is_enantiomer_of CHEBI:48934

[Term]
id: CHEBI:48934
name: (-)-piperitone
def: "A piperitone that has formula C10H16O." []
synonym: "(6R)-3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one" EXACT [ChemIDplus:]
synonym: "(R)-6-(Isopropyl)-3-methylcyclohex-2-en-1-one" EXACT [ChemIDplus:]
synonym: "(6R)-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "l-piperitone" EXACT [ChEBI:]
synonym: "(6R)-6-isopropyl-3-methylcyclohex-2-en-1-one" EXACT [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)[C@H]1CCC(C)=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSTPAHQEHQSRJD-SECBINFHBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4573-50-6 "CAS Registry Number"
xref: Beilstein:2206720 "Beilstein Registry Number"
is_a: CHEBI:48933
relationship: is_enantiomer_of CHEBI:41

[Term]
id: CHEBI:50215
name: dihydrocarveol
def: "A p-menthane monoterpenoid that has formula C10H18O." []
synonym: "5-isopropenyl-2-methylcyclohexanol" EXACT [ChEBI:]
synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanol" EXACT [ChemIDplus:]
synonym: "1,6-Dihydrocarveol" EXACT [ChemIDplus:]
synonym: "2-methyl-5-isopropenylcyclohexanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:619-01-2 "CAS Registry Number"
xref: Beilstein:2205768 "Beilstein Registry Number"
xref: ChemIDplus:619-01-2 "CAS Registry Number"
is_a: CHEBI:25186

[Term]
id: CHEBI:149
name: (-)-dihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1R,2R,4R)-Dihydrocarveol" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-OPRDCNLKBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2325090 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11396 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102090031 "LIPID MAPS instance"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:50235

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-GUBZILKMBT" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090038 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11413 "KEGG COMPOUND"
xref: Beilstein:2325089 "Beilstein Registry Number"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:149

[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" EXACT [ChEBI:]
synonym: "(1S,2S,4R)-Iso-dihydrocarveol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-AEJSXWLSBN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090034 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11399 "KEGG COMPOUND"
xref: Beilstein:2553476 "Beilstein Registry Number"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:150

[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,5S)-5-isopropenyl-2-methylcyclohexanol" EXACT [ChEBI:]
synonym: "(1R,2R,4S)-Iso-dihydrocarveol" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-KXUCPTDWBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11411 "KEGG COMPOUND"
xref: Beilstein:2433199 "Beilstein Registry Number"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:50233

[Term]
id: CHEBI:153
name: (-)-neoisodihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1R,2S,4S)- Neoiso-dihydrocarveol" EXACT [KEGG COMPOUND:]
synonym: "(1S,2R,5S)-5-isopropenyl-2-methylcyclohexanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-UTLUCORTBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3195555 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11410 "KEGG COMPOUND"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:50232

[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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@H](C[C@H]1O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-IVZWLZJFBY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090035 "LIPID MAPS instance"
xref: Beilstein:4840343 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11400 "KEGG COMPOUND"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:153

[Term]
id: CHEBI:152
name: (+)-neodihydrocarveol
def: "A dihydrocarveol that has formula C10H18O." []
synonym: "(1S,2R,5R)-5-isopropenyl-2-methylcyclohexanol" EXACT [ChEBI:]
synonym: "(1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,2S,4R)-Neo-dihydrocarveol" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-BBBLOLIVBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2205769 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090032 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11397 "KEGG COMPOUND"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:158

[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" EXACT [ChEBI:]
synonym: "(1S,2R,4S)-Neo-dihydrocarveol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRCZYMFUWVJCLI-LPEHRKFABZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2325091 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090040 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11416 "KEGG COMPOUND"
is_a: CHEBI:50215
relationship: is_enantiomer_of CHEBI:152

[Term]
id: CHEBI:23733
name: dihydrocarvone
def: "A p-menthane monoterpenoid that has formula C10H16O." []
synonym: "8-p-Menthen-2-one" EXACT [UM-BBD:]
synonym: "p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Menth-8(9)-en-2-one" EXACT [UM-BBD:]
synonym: "5-isopropenyl-2-methylcyclohexanone" EXACT [ChEBI:]
synonym: "2-methyl-5-isopropenylcyclohexanone" EXACT [ChEBI:]
synonym: "2-Methyl-5-(1-methylethenyl)cyclohexanone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1238596 "Beilstein Registry Number"
xref: ChemIDplus:7764-50-3 "CAS Registry Number"
is_a: CHEBI:25186

[Term]
id: CHEBI:154
name: (+)-dihydrocarvone
def: "A dihydrocarvone that has formula C10H16O." []
synonym: "(2R-trans)-2-Methyl-5-(1-methylvinyl)cyclohexan-1-one" EXACT [ChemIDplus:]
synonym: "(2R,5R)-2-methyl-5-isopropenylcyclohexanone" EXACT [ChEBI:]
synonym: "d-Dihydrocarvone" EXACT [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" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H](CC1=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-RKDXNWHRBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5524-05-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11398 "KEGG COMPOUND"
xref: Beilstein:2044615 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090033 "LIPID MAPS instance"
is_a: CHEBI:23733
relationship: is_enantiomer_of CHEBI:168

[Term]
id: CHEBI:168
name: (-)-dihydrocarvone
def: "A dihydrocarvone that has formula C10H16O." []
synonym: "(1S,4S)-p-menth-8-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,5S)-2-methyl-5-isopropenylcyclohexanone" EXACT [ChEBI:]
synonym: "(2S,5S)-5-isopropenyl-2-methylcyclohexanone" EXACT [ChEBI:]
synonym: "(2S,5S)-2-methyl-5-(prop-1-en-2-yl)cyclohexanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4S)-Dihydrocarvone" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@@H](CC1=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-IUCAKERBBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2413504 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11415 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102090039 "LIPID MAPS instance"
is_a: CHEBI:23733
relationship: is_enantiomer_of CHEBI:154

[Term]
id: CHEBI:155
name: (-)-isodihydrocarvone
def: "A dihydrocarvone that has formula C10H16O." []
synonym: "(1R,4S)-Iso-dihydrocarvone" EXACT [KEGG COMPOUND:]
synonym: "(2R,5S)-5-isopropenyl-2-methylcyclohexanone" EXACT [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" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@@H](CC1=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-BDAKNGLRBH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090037 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11412 "KEGG COMPOUND"
xref: Beilstein:2326990 "Beilstein Registry Number"
is_a: CHEBI:23733
relationship: is_enantiomer_of CHEBI:166

[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" EXACT [ChEBI:]
synonym: "(1S,4R)-Iso-dihydrocarvone" EXACT [KEGG COMPOUND:]
synonym: "(2S,5R)-2-methyl-5-isopropenylcyclohexanone" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@H](CC1=O)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZOCECCLWFDTAP-DTWKUNHWBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11401 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102090036 "LIPID MAPS instance"
xref: Beilstein:3030530 "Beilstein Registry Number"
is_a: CHEBI:23733
relationship: is_enantiomer_of CHEBI:155

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLAKPNFIICOONC-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2207765 "Beilstein Registry Number"
relationship: has_role CHEBI:27311
is_a: CHEBI:25186

[Term]
id: CHEBI:15406
name: (-)-trans-isopiperitenol
alt_id: CHEBI:134
alt_id: CHEBI:18498
alt_id: CHEBI:10770
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" EXACT [ChEBI:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CCC(C)=C[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLAKPNFIICOONC-ZJUUUORDBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090006 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01123 "KEGG COMPOUND"
xref: Beilstein:2554977 "Beilstein Registry Number"
xref: UM-BBD:c0670 "UM-BBD compID"
is_a: CHEBI:24911

[Term]
id: CHEBI:23048
name: carvones
relationship: has_role CHEBI:27311
is_a: CHEBI:25186

[Term]
id: CHEBI:28732
name: Carvone oxide
alt_id: CHEBI:23047
alt_id: CHEBI:3442
is_a: CHEBI:23048

[Term]
id: CHEBI:28996
name: Pinocarvone
alt_id: CHEBI:8220
alt_id: CHEBI:26138
is_a: CHEBI:23048

[Term]
id: CHEBI:38265
name: carvone
alt_id: CHEBI:116520
def: "A carvone that has formula C10H14O." []
synonym: "2-methyl-5-isopropenyl-2-cyclohexenone" EXACT [NIST Chemistry WebBook:]
synonym: "Karvon" EXACT [ChemIDplus:]
synonym: "p-mentha-6,8-dien-2-one" EXACT [ChemIDplus:]
synonym: "carvone" EXACT [ChemIDplus:]
synonym: "5-isopropenyl-2-methylcyclohex-2-en-1-one" EXACT [ChEBI:]
synonym: "Carvon" EXACT [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: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CC=C(C)C(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULDHMXUKGWMISQ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:102300 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:99-49-0 "CAS Registry Number"
xref: ChemIDplus:99-49-0 "CAS Registry Number"
xref: ChemIDplus:1364206 "Beilstein Registry Number"
is_a: CHEBI:23048

[Term]
id: CHEBI:15400
name: (-)-carvone
alt_id: CHEBI:10775
alt_id: CHEBI:86
alt_id: CHEBI:18480
def: "A carvone that has formula C10H14O." []
synonym: "(5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" EXACT [ChemIDplus:]
synonym: "l-carvone" EXACT [ChemIDplus:]
synonym: "l-p-mentha-1(6),8-dien-2-one" EXACT [ChemIDplus:]
synonym: "(-)-(4R)-carvone" EXACT [ChEBI:]
synonym: "(4R)-p-mentha-1(6),8-dien-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-carvone" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-p-mentha-6,8-dien-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" EXACT [ChemIDplus:]
synonym: "levo-carvone" EXACT [NIST Chemistry WebBook:]
synonym: "l-1-methyl-4-isopropenyl-6-cyclohexen-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-5-isopropenyl-2-methylcyclohex-2-en-1-one" EXACT [ChEBI:]
synonym: "(-)-carvone" EXACT [UniProt:]
synonym: "(-)-Carvone" EXACT [KEGG COMPOUND:]
synonym: "(4R)-Carvone" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@@H]1CC=C(C)C(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULDHMXUKGWMISQ-SECBINFHBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3588497 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090007 "LIPID MAPS instance"
xref: Gmelin:83213 "Gmelin Registry Number"
xref: Beilstein:2206714 "Beilstein Registry Number"
xref: ChemIDplus:6485-40-1 "CAS Registry Number"
xref: KEGG COMPOUND:6485-40-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01767 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:6485-40-1 "CAS Registry Number"
xref: UM-BBD:c0627 "UM-BBD compID"
is_a: CHEBI:38265
relationship: is_enantiomer_of CHEBI:15399

[Term]
id: CHEBI:15399
name: (+)-carvone
alt_id: CHEBI:546317
alt_id: CHEBI:5
alt_id: CHEBI:10759
def: "A carvone that has formula C10H14O." []
synonym: "(S)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one" EXACT [ChemIDplus:]
synonym: "(S)-(+)-p-mentha-6,8-dien-2-one" EXACT [ChemIDplus:]
synonym: "d-carvone" EXACT [ChemIDplus:]
synonym: "d-(+)-carvone" EXACT [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" EXACT [ChemIDplus:]
synonym: "(S)-(+)-carvone" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-5-isopropenyl-2-methylcyclohex-2-en-1-one" EXACT [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" EXACT [ChemIDplus:]
synonym: "(+)-(4S)-carvone" EXACT [ChEBI:]
synonym: "(+)-(S)-Carvone" EXACT [KEGG COMPOUND:]
synonym: "(+)-Carvone" EXACT [KEGG COMPOUND:]
synonym: "Carvone" EXACT [KEGG COMPOUND:]
synonym: "Carvol" EXACT [KEGG COMPOUND:]
synonym: "(+)-carvone" EXACT [UniProt:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)[C@H]1CC=C(C)C(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULDHMXUKGWMISQ-VIFPVBQEBV" EXACT InChIKey [ChEBI:]
xref: Gmelin:637294 "Gmelin Registry Number"
xref: Beilstein:6767373 "Beilstein Registry Number"
xref: Beilstein:3588498 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2244-16-8 "CAS Registry Number"
xref: Beilstein:2042970 "Beilstein Registry Number"
xref: ChemIDplus:2244-16-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11383 "KEGG COMPOUND"
xref: KEGG COMPOUND:2244-16-8 "CAS Registry Number"
is_a: CHEBI:38265
relationship: is_enantiomer_of CHEBI:15400

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-8(2)9-3-5-10(6-4-9)7-11-10/h8-9H,3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCARVWSQGFDWGS-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:10424419 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
is_a: CHEBI:32955
is_a: CHEBI:25186

[Term]
id: CHEBI:26133
name: pinane monoterpenoid
synonym: "pinane monoterpenoids" EXACT [ChEBI:]
is_a: CHEBI:25409
relationship: has_parent_hydride CHEBI:35710

[Term]
id: CHEBI:29060
name: alpha-pinene oxide
alt_id: CHEBI:525596
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" EXACT [IUPAC:]
synonym: "2-pinene oxide" EXACT [ChemIDplus:]
synonym: "alpha-pinene epoxide" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-epoxypinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Pinene-oxide" EXACT [KEGG COMPOUND:]
synonym: "alpha-pinene oxide" EXACT [UniProt:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CC3OC3(C)C1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQFUSWIGRKFAHK-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1686-14-2 "CAS Registry Number"
xref: Beilstein:80360 "Beilstein Registry Number"
xref: UM-BBD:74525-43-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1686-14-2 "CAS Registry Number"
xref: Gmelin:1773234 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02759 "KEGG COMPOUND"
xref: KEGG COMPOUND:72936-74-4 "CAS Registry Number"
xref: ChEBI:c0679 "UM-BBD compID"
is_a: CHEBI:26133

[Term]
id: CHEBI:26137
name: pinocarveol
def: "A pinane monoterpenoid that has formula C10H16O." []
synonym: "10-Pinen-3-ol" EXACT [ChemIDplus:]
synonym: "6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptan-3-ol" EXACT [ChemIDplus:]
synonym: "2(10)-Pinen-3-ol" EXACT [ChemIDplus:]
synonym: "3-Hydroxy-6,6-dimethyl-2-methylenebicyclo(3.1.1)heptane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCYXQUJDODZYIJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: UM-BBD:5947-36-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:5947-36-4 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102120025 "LIPID MAPS instance"
xref: ChemIDplus:5947-36-4 "CAS Registry Number"
xref: ChEBI:c0629 "UM-BBD compID"
is_a: CHEBI:26133

[Term]
id: CHEBI:36739
name: fenchane monoterpenoid
synonym: "fenchane monoterpenoids" EXACT [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" EXACT [JCBN:]
synonym: "(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-fenchol" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-fenchyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "endo-fenchol" EXACT [NIST Chemistry WebBook:]
synonym: "endo-alpha-fenchol" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,3-trimethyl-2-norbornanol" EXACT [ChEBI:]
synonym: "Fenchyl alcohol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAIHUHQCLTYTSF-MRTMQBJTBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2038083 "Beilstein Registry Number"
xref: Gmelin:2094057 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:512-13-0 "CAS Registry Number"
xref: Beilstein:3648192 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102120005 "LIPID MAPS instance"
xref: ChemIDplus:512-13-0 "CAS Registry Number"
xref: KEGG COMPOUND:1632-73-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02344 "KEGG COMPOUND"
is_a: CHEBI:36739

[Term]
id: CHEBI:28258
name: vomifoliol
alt_id: CHEBI:18464
alt_id: CHEBI:69
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" EXACT [ChEBI:]
synonym: "(+/-)-6-Hydroxy-3-oxo-alpha-ionol" EXACT [KEGG COMPOUND:]
synonym: "C13H20O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)\\C=C\\C1(O)C(C)=CC(=O)CC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-AATRIKPKBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2331902 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04166 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-ZKQKWALRBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:7688381 "Beilstein Registry Number"
is_a: CHEBI:28258

[Term]
id: CHEBI:49164
name: (6S,9R)-vomifoliol
alt_id: CHEBI:10020
alt_id: CHEBI:49157
alt_id: CHEBI:603182
alt_id: CHEBI:604876
def: "A (6S)-vomifoliol that has formula C13H20O3." []
synonym: "Vomifoliol" EXACT [KEGG COMPOUND:]
synonym: "(4S)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one" EXACT [IUBMB:]
synonym: "(6S,9R)-6-hydroxy-3-oxo-alpha-ionol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-KOIHBYQTBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01760 "KEGG COMPOUND"
xref: KEGG COMPOUND:23526-45-6 "CAS Registry Number"
xref: Beilstein:1877674 "Beilstein Registry Number"
is_a: CHEBI:49156
relationship: is_enantiomer_of CHEBI:49160

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-ZOLRFCATBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2331903 "Beilstein Registry Number"
is_a: CHEBI:49156
relationship: is_enantiomer_of CHEBI:49162

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-LWRBJFJMBR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-BXQPDHIABA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2617867 "Beilstein Registry Number"
is_a: CHEBI:49161
relationship: is_enantiomer_of CHEBI:49164

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPQMCAKZRXOZLB-ZWXQHPBJBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:10076947 "Beilstein Registry Number"
is_a: CHEBI:49161
relationship: is_enantiomer_of CHEBI:49158

[Term]
id: CHEBI:4999
name: fenchone
def: "A fenchane monoterpenoid that has formula C10H16O." []
synonym: "1,3,3-trimethyl-2-norcamphanone" EXACT [ChemIDplus:]
synonym: "1,3,3-trimethylbicyclo[2.2.1]heptan-2-one" EXACT [IUPAC:]
synonym: "Fenchone" EXACT [KEGG COMPOUND:]
synonym: "1,3,3-trimethyl-2-norbornanone" EXACT [ChemIDplus:]
synonym: "fenchan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC(C)(C2)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHXDLQBQYFFVNW-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1195-79-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:1195-79-5 "CAS Registry Number"
xref: KEGG COMPOUND:C09859 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102120016 "LIPID MAPS instance"
xref: ChemIDplus:1195-79-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(1R,4S)-(+)-fenchone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHXDLQBQYFFVNW-OIBJUYFYBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09859 "KEGG COMPOUND"
xref: ChemIDplus:7787-20-4 "CAS Registry Number"
is_a: CHEBI:4999
relationship: is_enantiomer_of CHEBI:165

[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" EXACT [IUPAC:]
synonym: "(1S,4R)-fenchan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4R)-(-)-Fenchone" EXACT [KEGG COMPOUND:]
synonym: "C10H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@](C)(C2)C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHXDLQBQYFFVNW-XCBNKYQSBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11387 "KEGG COMPOUND"
xref: ChemIDplus:4695-62-9 "CAS Registry Number"
is_a: CHEBI:4999
relationship: is_enantiomer_of CHEBI:36612

[Term]
id: CHEBI:47856
name: citronellal
alt_id: CHEBI:584233
def: "A monoterpenoid." []
synonym: "3,7-dimethyloct-6-enal" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-citronellal" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydrocitral" EXACT [NIST Chemistry WebBook:]
synonym: "3,7-dimethyl-6-octenal" EXACT [ChemIDplus:]
synonym: "3,7-dimethyl-6-octen-1-al" EXACT [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC(C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEHNMFOYXAPHSD-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-23-0 "CAS Registry Number"
xref: ChemIDplus:106-23-0 "CAS Registry Number"
xref: Beilstein:1720789 "Beilstein Registry Number"
xref: CiteXplore:10771133 "PubMed citation"
xref: CiteXplore:9540973 "PubMed citation"
xref: Beilstein:1209447 "Beilstein Registry Number"
xref: Gmelin:1521962 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(R)-3,7-dimethyl-6-octenal" EXACT [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" EXACT [ChemIDplus:]
synonym: "(3R)-(+)-citronellal" EXACT [NIST Chemistry WebBook:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C[C@H](C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEHNMFOYXAPHSD-SNVBAGLBBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720791 "Beilstein Registry Number"
xref: KEGG COMPOUND:2385-77-5 "CAS Registry Number"
xref: Beilstein:4654384 "Beilstein Registry Number"
xref: Gmelin:985290 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2385-77-5 "CAS Registry Number"
xref: ChemIDplus:2385-77-5 "CAS Registry Number"
xref: KEGG COMPOUND:C09848 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102010007 "LIPID MAPS instance"
is_a: CHEBI:47856
relationship: is_enantiomer_of CHEBI:368

[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" EXACT [ChemIDplus:]
synonym: "(S)-3,7-Dimethyloct-6-enal" EXACT [KEGG COMPOUND:]
synonym: "(3S)-(-)-citronellal" EXACT [NIST Chemistry WebBook:]
synonym: "(3S)-3,7-dimethyl-6-octenal" EXACT [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C[C@@H](C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEHNMFOYXAPHSD-JTQLQIEIBZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:2038127 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:5949-05-3 "CAS Registry Number"
xref: ChemIDplus:5949-05-3 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102010011 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11384 "KEGG COMPOUND"
xref: KEGG COMPOUND:5949-05-3 "CAS Registry Number"
xref: Beilstein:1720790 "Beilstein Registry Number"
xref: Beilstein:4654383 "Beilstein Registry Number"
is_a: CHEBI:47856
relationship: is_enantiomer_of CHEBI:299

[Term]
id: CHEBI:53459
name: hydroxycitronellal
def: "The product arising from addition of water across the C=C double bond of citonellal." []
synonym: "7-hydroxy-3,7-dimethyloctanal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Citronellal hydrate" EXACT [NIST Chemistry WebBook:]
synonym: "3,7-Dimethyl-7-hydroxyoctanal" EXACT [ChemIDplus:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)CC(C)CCCC(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPFVBOQKRVRMJB-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721290 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:107-75-5 "CAS Registry Number"
xref: ChemIDplus:107-75-5 "CAS Registry Number"
is_a: CHEBI:26878
relationship: has_functional_parent CHEBI:47856

[Term]
id: CHEBI:49247
name: apo carotenoid monoterpenoid
synonym: "apo carotenoid monoterpenoid" EXACT [ChEBI:]
synonym: "apo carotenoid monoterpenoids" EXACT [ChEBI:]
is_a: CHEBI:25409

[Term]
id: CHEBI:49248
name: ionone
synonym: "ionones" EXACT [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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Ionon" EXACT [ChEBI:]
synonym: "trans-beta-Ionone" EXACT [NIST Chemistry WebBook:]
synonym: "trans-beta-Ionone" EXACT [ChemIDplus:]
synonym: "beta-E-Ionone" EXACT [NIST Chemistry WebBook:]
synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\C1=C(C)CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSQYTAPXSHCGMF-BQYQJAHWBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79-77-6 "CAS Registry Number"
xref: KEGG COMPOUND:79-77-6 "CAS Registry Number"
xref: KEGG COMPOUND:C12287 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:79-77-6 "CAS Registry Number"
xref: Beilstein:1909545 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFRZSVYKDDZRQY-MVIFTORABP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6504630 "Beilstein Registry Number"
xref: CiteXplore:12509521 "PubMed citation"
is_a: CHEBI:32325

[Term]
id: CHEBI:32319
name: alpha-ionone
alt_id: CHEBI:619686
def: "An ionone that has formula C13H20O." []
synonym: "alpha-cyclocitrylideneacetone" EXACT [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" EXACT [ChEBI:]
synonym: "trans-alpha-Ionone" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-(E)-ionone" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-alpha-Ionone" EXACT [NIST Chemistry WebBook:]
synonym: "C13H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)\\C=C\\C1C(C)=CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZFLPKAIBPNNCA-BQYQJAHWBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2046085 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:127-41-3 "CAS Registry Number"
xref: KEGG COMPOUND:127-41-3 "CAS Registry Number"
xref: KEGG COMPOUND:C12286 "KEGG COMPOUND"
xref: ChemIDplus:127-41-3 "CAS Registry Number"
is_a: CHEBI:49248

[Term]
id: CHEBI:10284
name: alpha-irone
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" EXACT [NIST Chemistry WebBook:]
synonym: "6-Methyl-alpha-ionone" EXACT [NIST Chemistry WebBook:]
synonym: "6-Methyl-alpha-ionone" EXACT [ChemIDplus:]
synonym: "Methyl alpha-ionone" EXACT [ChemIDplus:]
synonym: "alpha-Iron" EXACT [ChEBI:]
synonym: "C14H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CC=C(C)C(\\C=C\\C(C)=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZQOJFLIJNRDHK-CMDGGOBGBC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:79-69-6 "CAS Registry Number"
xref: KEGG COMPOUND:79-69-6 "CAS Registry Number"
xref: ChemIDplus:79-69-6 "CAS Registry Number"
xref: KEGG COMPOUND:C09690 "KEGG COMPOUND"
xref: Beilstein:1343498 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:32319

[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" EXACT [NIST Chemistry WebBook:]
synonym: "(3E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma-Ionon" EXACT [ChEBI:]
synonym: "C13H20O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)\\C=C\\C1C(=C)CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFEOKXHPFMOVRM-BQYQJAHWBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1864436 "Beilstein Registry Number"
xref: ChemIDplus:79-76-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:79-76-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C13H20O" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)\\C=C\\[C@H]1C(=C)CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFEOKXHPFMOVRM-GUOLPTJIBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6890883 "Beilstein Registry Number"
is_a: CHEBI:49250

[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" EXACT [NIST Chemistry WebBook:]
synonym: "thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" EXACT [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CC1C(C)C(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1860055 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1125-12-8 "CAS Registry Number"
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" EXACT [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:]
xref: Beilstein:3934892 "Beilstein Registry Number"
is_a: CHEBI:50040

[Term]
id: CHEBI:9577
name: (-)-alpha-thujone
def: "An alpha-thujone that has formula C10H16O." []
synonym: "(-)-3-thujanone" EXACT [NIST Chemistry WebBook:]
synonym: "Thujone" EXACT [KEGG COMPOUND:]
synonym: "(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" EXACT [IUPAC:]
synonym: "[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "Thujon" EXACT [ChemIDplus:]
synonym: "l-thujone" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-MRTMQBJTBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:546-80-5 "CAS Registry Number"
xref: ChemIDplus:546-80-5 "CAS Registry Number"
xref: ChemIDplus:4660369 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09906 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102120019 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:546-80-5 "CAS Registry Number"
xref: LIPID MAPS:LMPR01020071 "LIPID MAPS instance"
xref: Beilstein:2206060 "Beilstein Registry Number"
is_a: CHEBI:50042
relationship: is_enantiomer_of CHEBI:50043

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-OYNCUSHFBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2500356 "Beilstein Registry Number"
is_a: CHEBI:50042
relationship: is_enantiomer_of CHEBI:9577

[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" EXACT [IUPAC:]
synonym: "rel-(1R,4R,5S)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
xref: Beilstein:6475565 "Beilstein Registry Number"
is_a: CHEBI:50040

[Term]
id: CHEBI:50045
name: (+)-beta-thujone
def: "A beta-thujone that has formula C10H16O." []
synonym: "(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one" EXACT [IUPAC:]
synonym: "d-isothujone" EXACT [ChemIDplus:]
synonym: "(+)-3-thujone" EXACT [ChemIDplus:]
synonym: "beta-thujone" RELATED [NIST Chemistry WebBook:]
synonym: "(1S,4S,5R)-(+)-3-thujanone" EXACT [ChemIDplus:]
synonym: "[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "d-beta-thujone" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,4S,5R)-thujan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-isothujone" EXACT [ChemIDplus:]
synonym: "trans-thujone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-XKSSXDPKBW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:471-15-8 "CAS Registry Number"
xref: Beilstein:2041871 "Beilstein Registry Number"
xref: ChemIDplus:471-15-8 "CAS Registry Number"
is_a: CHEBI:50044
relationship: is_enantiomer_of CHEBI:50046

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USMNOWBWPHYOEA-KHQFGBGNBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2500357 "Beilstein Registry Number"
is_a: CHEBI:50044
relationship: is_enantiomer_of CHEBI:50045

[Term]
id: CHEBI:50281
name: lavandulol
def: "A monoterpenoid that has formula C10H18O." []
synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZVXBFUKBZRMKR-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1758907 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC[C@H](CO)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZVXBFUKBZRMKR-SNVBAGLBBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5243593 "Beilstein Registry Number"
is_a: CHEBI:50281
relationship: is_enantiomer_of CHEBI:50283

[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" EXACT [ChemIDplus:]
synonym: "(R)-(-)-lavandulol" EXACT [ChemIDplus:]
synonym: "(R)-5-methyl-2-(1-methylethenyl)-4-hexen-1-ol" EXACT [ChemIDplus:]
synonym: "(-)-2-isopropenyl-5-methyl-4-hexen-1-ol" EXACT [ChemIDplus:]
synonym: "(2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol" EXACT [IUPAC:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CC[C@@H](CO)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZVXBFUKBZRMKR-JTQLQIEIBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:498-16-8 "CAS Registry Number"
xref: Beilstein:1722732 "Beilstein Registry Number"
is_a: CHEBI:50281
relationship: is_enantiomer_of CHEBI:50282

[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" EXACT [IUPAC:]
synonym: "C10H20O7P2" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHLLBECTIHFNGQ-HRRINKBPDR" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50283
is_a: CHEBI:50284

[Term]
id: CHEBI:50284
name: lavandulyl diphosphate
synonym: "5-methyl-2-(1-methylethenyl)hex-4-en-1-yl trihydrogen diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHLLBECTIHFNGQ-YMKVGHJJCU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:50281


[Term]
id: CHEBI:50462
name: citronellol
alt_id: CHEBI:498945
def: "A monoterpenoid that has formula C10H20O." []
synonym: "2,6-Dimethyl-2-octen-8-ol" EXACT [ChemIDplus:]
synonym: "3,7-Dimethyl-6-octen-1-ol" EXACT [ChemIDplus:]
synonym: "2,3-Dihydrogeraniol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Citronellol" EXACT [NIST Chemistry WebBook:]
synonym: "3,7-dimethyloct-6-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Elenol" EXACT [NIST Chemistry WebBook:]
synonym: "Cephrol" EXACT [NIST Chemistry WebBook:]
synonym: "C10H20O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(CCO)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMVPMAAFGQKVCJ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-22-9 "CAS Registry Number"
xref: Beilstein:1362474 "Beilstein Registry Number"
xref: ChemIDplus:106-22-9 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-3,7-dimethyl-6-octen-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-3,7-Dimethyloct-6-en-1-ol" EXACT [ChemIDplus:]
synonym: "l-Citronellol" EXACT [ChemIDplus:]
synonym: "C10H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](CCO)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMVPMAAFGQKVCJ-JTQLQIEIBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721505 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11386 "KEGG COMPOUND"
xref: KEGG COMPOUND:7540-51-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7540-51-4 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102010012 "LIPID MAPS instance"
is_a: CHEBI:50462
relationship: is_enantiomer_of CHEBI:10360

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721506 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09849 "KEGG COMPOUND"
xref: KEGG COMPOUND:1117-61-9 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102010008 "LIPID MAPS instance"
is_a: CHEBI:50462
relationship: is_enantiomer_of CHEBI:88

[Term]
id: CHEBI:50563
name: iridoid monoterpenoid
synonym: "iridoid monoterpenoids" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H16O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=O)C(C)(C)CCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOQGCGNUWBPGTQ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042086 "Beilstein Registry Number"
xref: ChemIDplus:432-25-7 "CAS Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,6,6-Trimethylcyclohexa-1,3-dienyl methanal" EXACT [ChemIDplus:]
synonym: "(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal" EXACT [ChemIDplus:]
synonym: "Dehydro-beta-cyclocitral" EXACT [ChemIDplus:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=O)C(C)(C)CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGAWOGXMMPSZPB-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:116-26-7 "CAS Registry Number"
xref: ChemIDplus:116-26-7 "CAS Registry Number"
xref: SUBMITTER:C17062 "KEGG COMPOUND"
is_a: CHEBI:25409
relationship: has_functional_parent CHEBI:53177

[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: "C10H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C=O)C(C)(C)C[C@H](O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWPMTVXRLXPNDP-MRVPVSSYBT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12509521 "PubMed citation"
xref: Beilstein:3539363 "Beilstein Registry Number"
is_a: CHEBI:25409
relationship: has_functional_parent CHEBI:53177

[Term]
id: CHEBI:26207
name: polyterpenoid
def: "A polymeric terpenoid having a C5n skeleton, where n is greater than 8." []
synonym: "polyterpenoids" EXACT [ChEBI:]
synonym: "politerpenoides" EXACT [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:26658
name: sesquiterpenoid
def: "A terpenoid having a C15 skeleton." []
synonym: "sesquiterpenoides" EXACT [ChEBI:]
synonym: "sesquiterpenoids" EXACT [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:26657
name: sesquiterpene alkaloid
synonym: "sesquiterpene alkaloids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNAJNLDGWVFACK-LUWMMQMLBW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26657
is_a: CHEBI:38525

[Term]
id: CHEBI:36744
name: guaiane sesquiterpenoid
synonym: "guaiane sesquiterpenoids" EXACT [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36524

[Term]
id: CHEBI:5552
name: guaiol
alt_id: CHEBI:477969
def: "A guaiane sesquiterpenoid that has formula C15H26O." []
synonym: "guaiac alcohol" EXACT [ChemIDplus:]
synonym: "[3S-(3alpha,5alpha,8alpha)]-1,2,3,4,5,6,7,8-octahydro-alpha,alpha,3,8-tetramethyl-5-azulenemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "guai-1(5)-en-11-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "champacol" EXACT [ChemIDplus:]
synonym: "2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol" EXACT [IUPAC:]
synonym: "Guaiol" EXACT [KEGG COMPOUND:]
synonym: "champaca camphor" EXACT [ChemIDplus:]
synonym: "C15H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWVJWDMOZJXUID-SDDRHHMPBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:489-86-1 "CAS Registry Number"
xref: Beilstein:2047993 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09676 "KEGG COMPOUND"
xref: KEGG COMPOUND:489-86-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:489-86-1 "CAS Registry Number"
is_a: CHEBI:36744

[Term]
id: CHEBI:36745
name: cedrane sesquiterpenoid
synonym: "cedrane sesquiterpenoids" EXACT [ChEBI:]
is_a: CHEBI:26658
relationship: has_parent_hydride CHEBI:36530

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Cedrol" EXACT [KEGG COMPOUND:]
synonym: "(8R)-cedran-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-cedrol" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-cedrol" EXACT [ChemIDplus:]
synonym: "8betaH-cedran-8-ol" EXACT [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@](C)(O)[C@H](C1)C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVURIXNDRWRAFU-OGMFBOKVBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77-53-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:77-53-2 "CAS Registry Number"
xref: Beilstein:2206347 "Beilstein Registry Number"
xref: KEGG COMPOUND:77-53-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09631 "KEGG COMPOUND"
xref: Gmelin:605974 "Gmelin Registry Number"
is_a: CHEBI:36745

[Term]
id: CHEBI:52226
name: epi-cedrol
def: "A cedrane sesquiterpenoid that has formula C15H26O." []
synonym: "(3R,3aS,6S,7R,8aS)-3,6,8,8-tetramethyloctahydro-1H-3a,7-methanoazulen-6-ol" EXACT [IUPAC:]
synonym: "8-epicedrol" EXACT [SUBMITTER:]
synonym: "cedran-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H26O" RELATED FORMULA [SUBMITTER:]
synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC[C@](C)(O)[C@H](C1)C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SVURIXNDRWRAFU-MIBAYGRRBJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36745

[Term]
id: CHEBI:36746
name: himachalane sesquiterpenoid
synonym: "himachalane sesquiterpenoids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBAMLNIPVMLTSQ-VNHYZAJKBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09682 "KEGG COMPOUND"
xref: KEGG COMPOUND:1891-45-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:1891-45-8 "CAS Registry Number"
xref: Beilstein:1952189 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103480003 "LIPID MAPS instance"
xref: ChemIDplus:1891-45-8 "CAS Registry Number"
xref: Beilstein:5735569 "Beilstein Registry Number"
is_a: CHEBI:36746

[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: "(1R,3R,4S,4aR,6R)-6-isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXXSHQYDJWZXPB-OKNSCYNVBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2331764 "Beilstein Registry Number"
xref: KEGG COMPOUND:37208-05-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09627 "KEGG COMPOUND"
xref: ChemIDplus:37208-05-2 "CAS Registry Number"
is_a: CHEBI:36753
relationship: has_functional_parent CHEBI:23925
relationship: has_role CHEBI:26619

[Term]
id: CHEBI:709
name: 10beta-hydroxy-6beta-isobutyrylfuranoeremophilane
is_a: CHEBI:36753
is_a: CHEBI:39270

[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:6551
alt_id: CHEBI:25077
synonym: "C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEVNHRPKRNTGKO-ZSAUSMIDBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36755
relationship: has_role CHEBI:35718
relationship: has_role CHEBI:26619

[Term]
id: CHEBI:36757
name: farnesane sesquiterpenoid
synonym: "farnesane sesquiterpenoids" EXACT [ChEBI:]
synonym: "farnesane sesquiterpenoid" EXACT [ChEBI:]
relationship: has_parent_hydride CHEBI:36756
is_a: CHEBI:26658

[Term]
id: CHEBI:24943
name: juvenile hormone
relationship: has_role CHEBI:24621
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:39234
name: hydroprene
alt_id: CHEBI:151417
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" EXACT [ChemIDplus:]
synonym: "ethyl 3,7,11-trimethyl-trans-2,trans-4-dodecadienoate" EXACT [ChemIDplus:]
synonym: "(RS)-hydroprene" EXACT [ChemIDplus:]
synonym: "ethyl (2E,4E)-3,7,11-trimethyl-2,4-dodecadienoate" EXACT [ChemIDplus:]
synonym: "(2E,4E)-hydroprene" EXACT [ChemIDplus:]
synonym: "Gencor" EXACT [ChemIDplus:]
synonym: "(2E,4E)-3,7,11-trimethyldodeca-2,4-dienoic acid, ethyl ester" EXACT [ChemIDplus:]
synonym: "ethyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" EXACT [ChemIDplus:]
synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid, ethyl ester" EXACT [ChemIDplus:]
synonym: "ZR 512" EXACT [ChemIDplus:]
synonym: "C17H30O2" RELATED FORMULA [ChEBI:]
synonym: "CCOC(=O)\\C=C(C)\\C=C\\CC(C)CCCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYQGBXGJFWXIPP-UEVLXMDPBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41096-46-2 "CAS Registry Number"
xref: Beilstein:2210285 "Beilstein Registry Number"
relationship: has_role CHEBI:24942
is_a: CHEBI:36757

[Term]
id: CHEBI:32110
name: (S)-hydroprene
def: "A hydroprene that has formula C17H30O2." []
synonym: "hydroprene (S)-form" EXACT [ChemIDplus:]
synonym: "ethyl (2E,4E,7S)-trimethyl-2,4-dodecadienoate" EXACT [ChemIDplus:]
synonym: "ethyl (2E,4E,7S)-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7S)-hydroprene" EXACT [ChemIDplus:]
synonym: "C17H30O2" RELATED FORMULA [KEGG DRUG:]
synonym: "CCOC(=O)\\C=C(C)\\C=C\\C[C@@H](C)CCCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYQGBXGJFWXIPP-OJROSNHMBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:65733-18-8 "CAS Registry Number"
xref: KEGG DRUG:D01814 "KEGG DRUG"
xref: Beilstein:5255711 "Beilstein Registry Number"
is_a: CHEBI:39234
relationship: is_enantiomer_of CHEBI:39235

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYQGBXGJFWXIPP-RCSINJDYBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6844752 "Beilstein Registry Number"
is_a: CHEBI:39234
relationship: is_enantiomer_of CHEBI:32110

[Term]
id: CHEBI:39243
name: kinoprene
alt_id: CHEBI:151447
def: "A farnesane sesquiterpenoid that has formula C18H28O2." []
synonym: "2-propynyl (E,E)-3,7,11-trimethyl-2,4-dodecadienoate" EXACT [ChemIDplus:]
synonym: "Kinoprene" EXACT [ChemIDplus:]
synonym: "(E,E)-2-propynyl 3,7,11-trimethyl-2,4-dodecadienoate" EXACT [ChemIDplus:]
synonym: "(E,E)-3,7,11-trimethyl-2,4-dodecadienoic acid 2-propynyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZRBKIRIBLNOAM-WHVZTFIZBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:42588-37-4 "CAS Registry Number"
xref: ChemIDplus:2108959 "Beilstein Registry Number"
relationship: has_role CHEBI:24942
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: "propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester" EXACT [ChemIDplus:]
synonym: "1-methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:36557-27-4 "CAS Registry Number"
is_a: CHEBI:36757

[Term]
id: CHEBI:34839
name: methoprene
alt_id: CHEBI:152252
def: "An isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate that has formula C19H34O3." []
synonym: "(E,E)-1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate" EXACT [KEGG COMPOUND:]
synonym: "isopropyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "isopropyl (EE)-(RS)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate" EXACT [ChemIDplus:]
synonym: "ZR 515" EXACT [ChemIDplus:]
synonym: "Methoprene" EXACT [KEGG COMPOUND:]
synonym: "(E,E)-11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid 1-methylethyl ester" EXACT [ChemIDplus:]
synonym: "C19H34O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(C)(C)CCCC(C)C\\C=C\\C(C)=C\\C(=O)OC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-LDRANXPEBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:40596-69-8 "CAS Registry Number"
xref: ChemIDplus:40596-69-8 "CAS Registry Number"
xref: ChemIDplus:41205-06-5 "CAS Registry Number"
xref: Beilstein:1913191 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14308 "KEGG COMPOUND"
relationship: has_role CHEBI:24942
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-GYMWBFJFBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4906387 "Beilstein Registry Number"
is_a: CHEBI:34839
relationship: is_enantiomer_of CHEBI:39256

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFGXHKASABOEEW-UQHDCKCOBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4906391 "Beilstein Registry Number"
is_a: CHEBI:34839
relationship: is_enantiomer_of CHEBI:39255

[Term]
id: CHEBI:36758
name: apo carotenoid sesquiterpenoid
synonym: "apo carotenoid sesquiterpenoids" EXACT [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" EXACT [JCBN:]
synonym: "(1E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-1-enyl formate" EXACT IUPAC_NAME [IUPAC:]
synonym: "latiluciferin" EXACT [ChEBI:]
synonym: "Latia luciferin" EXACT [KEGG COMPOUND:]
synonym: "Latia luciferin" EXACT [UniProt:]
synonym: "C15H24O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)O\\C=C(/C)CCC1=C(C)CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJURCEOLOMHLAX-ZRDIBKRKBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02293 "KEGG COMPOUND"
xref: KEGG COMPOUND:21730-91-6 "CAS Registry Number"
is_a: CHEBI:36758
relationship: has_role CHEBI:25078

[Term]
id: CHEBI:18015
name: oxidized Latia luciferin
alt_id: CHEBI:14710
alt_id: CHEBI:7828
alt_id: CHEBI:25743
is_a: CHEBI:17269
relationship: has_role CHEBI:25747

[Term]
id: CHEBI:49196
name: abscisate
def: "An apo carotenoid sesquiterpenoid that has formula C15H19O4." []
synonym: "(2Z,4E)-5-(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\\C1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC15H19O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-KHTMXTTKDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36758

[Term]
id: CHEBI:37569
name: (+)-abscisate
def: "An abscisate that has formula C15H19O4." []
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" EXACT [JCBN:]
synonym: "(+)-Abscisate" EXACT [KEGG COMPOUND:]
synonym: "(+)-abscisate" EXACT [UniProt:]
synonym: "C15H19O4" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\\C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC15H19O4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLIDBLDQVAYHNE-VGGRKWGBDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06082 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:2365
is_a: CHEBI:49196

[Term]
id: CHEBI:48418
name: isolongifolane sesquiterpenoid
synonym: "isolongifolane sesquiterpenoid" EXACT [ChEBI:]
synonym: "isolongifolane sesquiterpenoids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTDPAWJRKGTFMY-YYVQVQHNBY" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [Patent:]
synonym: "C18H30" RELATED FORMULA [ChEBI:]
synonym: "CC\\C=C1/CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIEYHLVIMBTYAN-OCNADWHYBW" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
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" EXACT [Patent:]
synonym: "C18H30O" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNHPIPXJWPEIDB-UAGUUWOPBI" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJYDKYKZGGROIV-BGSKQBQJBP" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
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" EXACT [Patent:]
synonym: "C17H28O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC=C(CCO)C2C(C)(C)[C@H]3CC[C@@]12C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGNGZCVKAOROFW-PYCCJBKGBZ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
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" EXACT [Patent:]
synonym: "C19H32O" RELATED FORMULA [ChEBI:]
synonym: "CCC(CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJQHGOGCJXFILM-UOQGFUMSBI" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
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" EXACT [Patent:]
synonym: "C17H28O" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CCC(CCO)=C2C(C)(C)[C@H]3CC[C@@]12C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFXJQOBAEPGJFX-GUYCJALGBZ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUGCDICKIUVODR-LQEHGROVBJ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [Patent:]
synonym: "C18H32O" RELATED FORMULA [ChEBI:]
synonym: "CC(CO)C1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)C13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEAZCCULCHXYSI-MWTYEHBWBW" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [Patent:]
synonym: "C18H28O" RELATED FORMULA [ChEBI:]
synonym: "CC(C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZEYTOTWRRZDNB-UAGUUWOPBO" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPHJYEFTOHTQHT-LWSHRDBSBO" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [Patent:]
synonym: "C19H30O" RELATED FORMULA [ChEBI:]
synonym: "CC1COCC2=C1C1C(C)(C)[C@H]3CC[C@@]1(C3)C(C)(C)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WORODHPCRUJQIA-UJZFSRJTBO" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [Patent:]
synonym: "C20H34O" RELATED FORMULA [ChEBI:]
synonym: "CCC(COC)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLTVWKKPNYFSMO-NEYBVYDXBU" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNCVNIHMEDMSII-KSSFIOAIBA" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
relationship: has_role CHEBI:48318
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OATGSVTXJNCBBR-YYVQVQHNBL" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007030963 "Patent"
is_a: CHEBI:48418

[Term]
id: CHEBI:324935
name: fumagillol
alt_id: CHEBI:48636
synonym: "[H][C@@]1([C@H](OC)[C@H](O)CC[C@]11CO1)[C@@]1(C)O[C@@H]1CC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEVCTNCUIVEQOY-JQOWZUPLBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26658

[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" EXACT [IUPAC:]
synonym: "albaflavenone" EXACT [IUBMB:]
synonym: "(+)-epi-isozizaen-5-one" EXACT [ChEBI:]
synonym: "C15H22O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHUZZAXJEJPUGA-YSTXANQKBG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26658
is_a: CHEBI:49319
relationship: has_parent_hydride CHEBI:51458

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CC(O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRRTYQUKAJCICD-MIMBDUIHBJ" EXACT 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,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,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol" EXACT [IUPAC:]
synonym: "(5R)-albaflavenol" EXACT [IUBMB:]
synonym: "(+)-(5R)-epi-isozizaen-5-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRRTYQUKAJCICD-HBQDTLBPBL" EXACT 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" EXACT [IUPAC:]
synonym: "(+)-(5S)-epi-isozizaen-5-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRRTYQUKAJCICD-NDKJAYESBT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51478

[Term]
id: CHEBI:195280
name: artemether
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: "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" EXACT [ChEMBL:]
synonym: "methyl-dihydroartemisinine" EXACT [ChemIDplus:]
synonym: "artemetero" EXACT INN [ChemIDplus:]
synonym: "beta-dihydroartemisinin methyl ether" EXACT [ChemIDplus:]
synonym: "artemetherum" EXACT INN [ChemIDplus:]
synonym: "artemisininelactol methyl ether" EXACT [ChemIDplus:]
synonym: "dihydroartemisinin methyl ether" EXACT [ChemIDplus:]
synonym: "beta-artemether" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXYIRMFQILZOAM-HVNFFKDJBA" EXACT InChIKey [ChEBI:]
xref: ChEMBL:11141088 "PubMed citation"
xref: ChEMBL:12781185 "PubMed citation"
xref: KEGG DRUG:D02483 "KEGG DRUG"
xref: ChemIDplus:71963-77-4 "CAS Registry Number"
xref: ChEMBL:16033274 "PubMed citation"
xref: ChEMBL:17242150 "PubMed citation"
xref: KEGG DRUG:71963-77-4 "CAS Registry Number"
xref: ChEMBL:17404003 "PubMed citation"
xref: Beilstein:6569878 "Beilstein Registry Number"
xref: ChEMBL:3279208 "PubMed citation"
xref: ChEMBL:18243702 "PubMed citation"
is_a: CHEBI:26658
relationship: has_role CHEBI:38068

[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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJDCWCLMFKKGEE-HVDUHBCDBH" EXACT InChIKey [ChEBI:]
xref: ChEMBL:3669021 "PubMed citation"
xref: Beilstein:4185848 "Beilstein Registry Number"
xref: ChEMBL:10893313 "PubMed citation"
is_a: CHEBI:26658
relationship: has_role CHEBI:38068

[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" EXACT [ChEBI:]
synonym: "[H][C@]12O[C@]3([H])[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C1(C[*])C([*])C([*])C(C)=C2" EXACT SMILES [ChEBI:]
is_a: CHEBI:26658
relationship: has_role CHEBI:25442

[Term]
id: CHEBI:26660
name: sesterterpenoid
def: "A terpenoid having a C25 skeleton. Sometimes sesterterpenoids are erroneously referred to as sesterpenoids." []
synonym: "sesterterpenoids" EXACT [ChEBI:]
synonym: "sesterpenoids" EXACT [ChEBI:]
is_a: CHEBI:26873

[Term]
id: CHEBI:26871
name: terpene alkaloid
synonym: "terpene alkaloids" EXACT [ChEBI:]
is_a: CHEBI:26873
is_a: CHEBI:22315

[Term]
id: CHEBI:50522
name: monoterpene alkaloid
synonym: "monoterpene alkaloids" EXACT [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" EXACT [ChemIDplus:]
synonym: "(R)-6,7-dihydro-7-methyl-5H-2-pyrindinecarboxaldehyde" EXACT [ChemIDplus:]
synonym: "Boschniakine" EXACT [KEGG COMPOUND:]
synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CCc2c(C=O)cncc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3/t7-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPRAONAUWNNOOV-SSDOTTSWBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18070-40-1 "CAS Registry Number"
xref: Beilstein:3934 "Beilstein Registry Number"
xref: KEGG COMPOUND:18070-40-1 "CAS Registry Number"
xref: KEGG COMPOUND:C09915 "KEGG COMPOUND"
is_a: CHEBI:50522

[Term]
id: CHEBI:26935
name: tetraterpenoid
def: "A terpenoid having a C40 skeleton." []
synonym: "C40 isoprenoids" EXACT [LIPID MAPS:]
synonym: "tetraterpenoides" EXACT [ChEBI:]
synonym: "tetraterpenoids" EXACT IUPAC_NAME [IUPAC:]
xref: LIPID MAPS:LMPR0107 "LIPID MAPS class"
is_a: CHEBI:26873

[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" EXACT [ChemIDplus:]
synonym: "carotenoids" EXACT [ChEBI:]
xref: ChemIDplus:36-88-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "hydroxycarotenoids" EXACT [ChEBI:]
is_a: CHEBI:27325

[Term]
id: CHEBI:28838
name: lutein
alt_id: CHEBI:6576
alt_id: CHEBI:43817
alt_id: CHEBI:388612
alt_id: CHEBI:27324
def: "A carotenol that has formula C40H56O2." []
synonym: "Bo-Xan" EXACT [ChemIDplus:]
synonym: "(3R,3'R,6'R)-beta,epsilon-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthophyll" EXACT [KEGG COMPOUND:]
synonym: "Lutein" EXACT [KEGG COMPOUND:]
synonym: "(3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBPHJBAIARWVSC-RGZFRNHPBY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070274 "LIPID MAPS instance"
xref: ChemIDplus:127-40-2 "CAS Registry Number"
xref: Beilstein:2068550 "Beilstein Registry Number"
xref: KEGG COMPOUND:127-40-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08601 "KEGG COMPOUND"
xref: MSDchem:LUT "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070275 "LIPID MAPS instance"
xref: Beilstein:101209 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08602 "KEGG COMPOUND"
xref: KEGG COMPOUND:28368-08-3 "CAS Registry Number"
is_a: CHEBI:35307
relationship: has_functional_parent CHEBI:28838

[Term]
id: CHEBI:27547
name: zeaxanthin
alt_id: CHEBI:10108
alt_id: CHEBI:27361
def: "A carotenol that has formula C40H56O2." []
synonym: "(3R,3'R)-beta,beta-carotene-3,3'-diol" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKQXZKUSFCKOGQ-QAYBQHTQBL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070261 "LIPID MAPS instance"
xref: ChemIDplus:144-68-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06098 "KEGG COMPOUND"
xref: Beilstein:2068416 "Beilstein Registry Number"
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:17579
relationship: has_role CHEBI:22586

[Term]
id: CHEBI:35307
name: epoxycarotenol
synonym: "epoxycarotenols" EXACT [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:31146
alt_id: CHEBI:20813
def: "A 9-cis-epoxycarotenoid that has formula C40H56O4." []
synonym: "9'-cis-neoxanthin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGYAYSRVSAJXTE-OQASCVKEBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:101196 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13431 "KEGG COMPOUND"
xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number"
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" EXACT [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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGYAYSRVSAJXTE-MTYISEJWBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14660-91-4 "CAS Registry Number"
xref: Beilstein:101197 "Beilstein Registry Number"
xref: COMe:MOL000106 "COMe"
xref: KEGG COMPOUND:C08606 "KEGG COMPOUND"
xref: KEGG COMPOUND:14660-91-4 "CAS Registry Number"
xref: MSDchem:NEX "MSDchem"
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZCBXWMUOPQSOX-NLNQYMAJBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:101268 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01070284 "LIPID MAPS instance"
xref: KEGG COMPOUND:C13433 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "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" EXACT [MSDchem:]
synonym: "all-trans-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZCBXWMUOPQSOX-WVJDLNGLBH" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000096 "COMe"
xref: Beilstein:101269 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01070282 "LIPID MAPS instance"
xref: ChemIDplus:126-29-4 "CAS Registry Number"
xref: MSDchem:XAT "MSDchem"
xref: KEGG COMPOUND:C08614 "KEGG COMPOUND"
xref: KEGG COMPOUND:126-29-4 "CAS Registry Number"
is_a: CHEBI:27295

[Term]
id: CHEBI:27867
name: antheraxanthin
alt_id: CHEBI:22566
alt_id: CHEBI:2749
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFNSUWBAQRCHAV-OYQUVCAXBE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35307

[Term]
id: CHEBI:35334
name: luteoxanthin
synonym: "CC(=C\\C=C\\C=C(C)\\C=C\\C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1)/C=C/C=C(C)/C=C/C34OC3(C)CC(O)CC4(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNNRPBRNWWIQPQ-OMSIYMKDBN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLUSVJDFTAATNS-BXOKDNRRBY" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJWWTRQNNRNTPU-XJUZQKKNBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3351-86-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08596 "KEGG COMPOUND"
xref: KEGG COMPOUND:3351-86-8 "CAS Registry Number"
xref: Beilstein:6580822 "Beilstein Registry Number"
is_a: CHEBI:35307
is_a: CHEBI:35329

[Term]
id: CHEBI:44882
name: peridinin
is_a: CHEBI:35307

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQZIGYBFDRPAKN-UWFIBFSHBJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35310
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:17579

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIPAHAFBQLWRMC-DKLMTRRABY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2031575 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIPAHAFBQLWRMC-SUOWZELTBS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35326

[Term]
id: CHEBI:35331
name: rhodopin
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNYVJTJLUKKCGM-RGGGOQHIBM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23045

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMXRPRQNVZIVTC-XQHLYSSHBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23045

[Term]
id: CHEBI:8907
name: rubixanthin
def: "A carotenol that has formula C40H56O." []
synonym: "Rubixanthin" EXACT [KEGG COMPOUND:]
synonym: "Natural yellow 27" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABTRFGSPYXCGMR-AXXBKCDFBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3763-55-1 "CAS Registry Number"
xref: LIPID MAPS:LMPR01070281 "LIPID MAPS instance"
xref: Beilstein:2342671 "Beilstein Registry Number"
xref: KEGG COMPOUND:3763-55-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08611 "KEGG COMPOUND"
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:27740

[Term]
id: CHEBI:10362
name: beta-cryptoxanthin
def: "A carotenol that has formula C40H56O." []
synonym: "beta-Cryptoxanthin" EXACT [KEGG COMPOUND:]
synonym: "(3R)-beta,beta-caroten-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cryptoxanthin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMASLKHVQRHNES-FKKUPVFPBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08591 "KEGG COMPOUND"
xref: Beilstein:2230123 "Beilstein Registry Number"
xref: KEGG COMPOUND:472-70-8 "CAS Registry Number"
xref: LIPID MAPS:LMPR01070269 "LIPID MAPS instance"
xref: ChemIDplus:472-70-8 "CAS Registry Number"
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:17579

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBZANZVJRKXVBH-NHWXEJKLBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2342912 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01070268 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08590 "KEGG COMPOUND"
xref: KEGG COMPOUND:24480-38-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35147
is_a: CHEBI:23045

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFTRFNLCKUZSNG-SFEKFZNLBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1730300 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08603 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR01070276 "LIPID MAPS instance"
xref: KEGG COMPOUND:19891-74-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEVVKJMRZMXFBT-CCHFXWJWBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2423142 "Beilstein Registry Number"
is_a: CHEBI:23045
relationship: has_parent_hydride CHEBI:15948

[Term]
id: CHEBI:23043
name: epoxycarotenoid
synonym: "epoxycarotenoids" EXACT [ChEBI:]
synonym: "carotenoid epoxides" EXACT [ChEBI:]
is_a: CHEBI:32955
is_a: CHEBI:27325

[Term]
id: CHEBI:27793
name: beta-carotene 5,6-epoxide
alt_id: CHEBI:22835
alt_id: CHEBI:10356
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVCRIPILOFSMFG-WWSVUWEKBE" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070267 "LIPID MAPS instance"
xref: ChemIDplus:1923-89-3 "CAS Registry Number"
xref: Beilstein:65717 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08587 "KEGG COMPOUND"
xref: KEGG COMPOUND:1923-89-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVCRIPILOFSMFG-MLLMWRMGBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1443891 "Beilstein Registry Number"
is_a: CHEBI:27793

[Term]
id: CHEBI:51973
name: 9-cis-epoxycarotenoid
synonym: "a 9-cis-epoxycarotenoid" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:23043

[Term]
id: CHEBI:23041
name: carotenal
synonym: "carotenals" EXACT [ChEBI:]
is_a: CHEBI:27325

[Term]
id: CHEBI:51972
name: 12'-apo-carotenal
synonym: "a 12'-apo-carotenal" EXACT [IUBMB:]
synonym: "C14H17OR" RELATED FORMULA [ChEBI:]
synonym: "C/C([*])=C\\C=C\\C(C)=C\\C=C\\C=C(/C)C=O" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAXVJDRXJFKYQP-LKODNMENBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14045 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFDUGTOOXGORRX-ZROAIIAPBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14044 "KEGG COMPOUND"
is_a: CHEBI:51972

[Term]
id: CHEBI:35310
name: carotenone
synonym: "ketoxanthophyll" EXACT [UniProt:]
synonym: "carotenones" EXACT [ChEBI:]
synonym: "ketocarotenoids" EXACT [ChEBI:]
synonym: "oxocarotenoids" EXACT [ChEBI:]
is_a: CHEBI:27325

[Term]
id: CHEBI:3375
name: capsanthin
def: "A carotenone that has formula C40H56O3." []
synonym: "capsanthin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYIRVAXUEZSDNC-RDJLEWNRBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:465-42-9 "CAS Registry Number"
xref: LIPID MAPS:LMPR01070265 "LIPID MAPS instance"
xref: KEGG COMPOUND:C08584 "KEGG COMPOUND"
xref: Beilstein:2493991 "Beilstein Registry Number"
xref: KEGG COMPOUND:465-42-9 "CAS Registry Number"
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: "capsorubin" EXACT [UniProt:]
synonym: "(3S,5R,3'S,5'R)-3,3'-dihydroxy-kappa,kappa-carotene-6,6'-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVOIABOMXKDDGU-YUURSNASBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08585 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR01070048 "LIPID MAPS instance"
xref: ChemIDplus:470-38-2 "CAS Registry Number"
xref: KEGG COMPOUND:470-38-2 "CAS Registry Number"
xref: Beilstein:2494276 "Beilstein Registry Number"
is_a: CHEBI:35310

[Term]
id: CHEBI:4746
name: echinenone
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXNWZXMBUKUYMD-QQGJMDNJBG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDSDTBUPSURDBL-DKLMTRRABT" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RASZIXQTZOARSV-QISQUURKBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35310
relationship: has_parent_hydride CHEBI:17579

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAZQBTJCYODOSV-HZUCFJANBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35329

[Term]
id: CHEBI:35330
name: spheroidene
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJOCMTHZSURUFA-AXYGSFPTBF" EXACT 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
relationship: has_functional_parent CHEBI:23044

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKSARTKNUYWHKA-DOKBYWHIBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2482406 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06733 "KEGG COMPOUND"
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: "(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)-3-HYDROXY-8'-APOCAROTENOL" EXACT [MSDchem:]
synonym: "(3R)-8'-apo-beta-carotene-3,8'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-citraurol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNAJVVMDXCOSFY-QCPGYTKSBC" EXACT InChIKey [ChEBI:]
xref: MSDchem:3ON "MSDchem"
xref: Beilstein:5454082 "Beilstein Registry Number"
is_a: CHEBI:36783

[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: "triterpenoides" EXACT [ChEBI:]
synonym: "triterpenoids" EXACT [ChEBI:]
xref: KEGG COMPOUND:C06085 "KEGG COMPOUND"
is_a: CHEBI:26873

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNBHUROFMYCHGI-IEUUZZHOBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1356354 "Beilstein Registry Number"
is_a: CHEBI:36615
relationship: has_parent_hydride CHEBI:37778

[Term]
id: CHEBI:52340
name: tricyclic triterpenoid
synonym: "tricyclic triterpenoids" EXACT [ChEBI:]
synonym: "triterpenoides triciclicos" EXACT [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:52317
name: thalianol
def: "A tricyclic triterpenoid that has formula C30H50O." []
synonym: "(3S,13S,14R)-malabarica-8,17,21-trien-3-ol" EXACT [ChEBI:]
synonym: "(13R,14R,17E)-podioda-8,17,21-trien-3beta-ol" EXACT [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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGAGPZOBTQYNRE-VMSIWEJCBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9672077 "Beilstein Registry Number"
is_a: CHEBI:52340

[Term]
id: CHEBI:52318
name: thalianol epoxide
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKTXMMLYQVPCBO-JJDXWHOQBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32955
relationship: has_functional_parent CHEBI:52317

[Term]
id: CHEBI:25872
name: pentacyclic triterpenoid
synonym: "pentacyclic triterpenoids" EXACT [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:51963
name: hopanoid
alt_id: CHEBI:5761
alt_id: CHEBI:24620
synonym: "Hopanoid" EXACT [KEGG COMPOUND:]
synonym: "hopanoids" EXACT [ChEBI:]
xref: KEGG COMPOUND:C06084 "KEGG COMPOUND"
is_a: CHEBI:25872

[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" EXACT [KEGG COMPOUND:]
synonym: "Diplopterol" EXACT [KEGG COMPOUND:]
synonym: "29,29-dimethyl-21,30-dinorgammaceran-29-ol" EXACT [IUPAC:]
synonym: "A'-neogammaceran-22-ol" EXACT [ChemIDplus:]
synonym: "hopan-22-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hopan-22-ol" EXACT [UniProt:]
synonym: "22-hydroxyhopane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNJBOAVCVAVRGR-UDCAXGDQBW" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR04000002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06309 "KEGG COMPOUND"
xref: KEGG COMPOUND:1721-59-1 "CAS Registry Number"
xref: ChemIDplus:1721-59-1 "CAS Registry Number"
xref: Beilstein:2566100 "Beilstein Registry Number"
is_a: CHEBI:51963
relationship: has_parent_hydride CHEBI:36482

[Term]
id: CHEBI:30853
name: glycyrrhetinic acid
alt_id: CHEBI:5507
alt_id: CHEBI:24417
alt_id: CHEBI:487585
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" EXACT [ChemIDplus:]
synonym: "Glycyrrhetinic acid" EXACT [KEGG COMPOUND:]
synonym: "Enoxolone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPDGHEJMBKOTSU-NSABVBEKDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:471-53-4 "CAS Registry Number"
xref: Beilstein:2229654 "Beilstein Registry Number"
xref: KEGG COMPOUND:1449-05-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02283 "KEGG COMPOUND"
xref: KEGG COMPOUND:471-53-4 "CAS Registry Number"
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
synonym: "3alpha-hydroxy-11-oxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3betaH-glycyrrhetinate" EXACT [ChEBI:]
synonym: "3betaH-glycyrrhetinic acid" EXACT [ChEBI:]
synonym: "3alpha-Hydroxyglycyrrhetinate" EXACT [KEGG COMPOUND:]
synonym: "3alpha-hydroxyglycyrrhetinic acid" EXACT [UniProt:]
synonym: "3-alpha-hydroxyglycyrrhetinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPDGHEJMBKOTSU-LWWJUFFRDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03930 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30853


[Term]
id: CHEBI:16404
name: 3-oxoglycyrrhetinic acid
alt_id: CHEBI:11874
alt_id: CHEBI:20170
alt_id: CHEBI:602211
alt_id: CHEBI:577093
alt_id: CHEBI:1638
synonym: "3,11-dioxoolean-12-en-30-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-oxoglycyrrhetinic acid" EXACT [UniProt:]
synonym: "3-Oxoglycyrrhetinate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGWDYPREORDRIT-JDKPDTBZDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02943 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:30853


[Term]
id: CHEBI:9493
name: tetrahymanol
alt_id: CHEBI:543900
def: "A pentacyclic triterpenoid that has formula C30H52O." []
synonym: "gammaceran-21alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahymanol" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFNSRKHIVITRJP-VJBYBJRLBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2130-17-8 "CAS Registry Number"
xref: LIPID MAPS:LMPR0106210001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06083 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:36473
is_a: CHEBI:25872

[Term]
id: CHEBI:9908
name: ursolic acid
alt_id: CHEBI:301200
def: "A pentacyclic triterpenoid that has formula C30H48O3." []
synonym: "prunol" EXACT [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" EXACT [ChemIDplus:]
synonym: "malol" EXACT [ChemIDplus:]
synonym: "urson" EXACT [ChemIDplus:]
synonym: "C30H48O3" 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(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCGUUGGRBIKTOS-ASAZNSCMDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08988 "KEGG COMPOUND"
xref: KEGG COMPOUND:77-52-1 "CAS Registry Number"
xref: ChemIDplus:77-52-1 "CAS Registry Number"
xref: Beilstein:2228563 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35711
is_a: CHEBI:25872

[Term]
id: CHEBI:37659
name: oleanolic acid
alt_id: CHEBI:272779
def: "A pentacyclic triterpenoid that has formula C30H48O3." []
synonym: "Astrantiagenin C" EXACT [ChemIDplus:]
synonym: "Giganteumgenin C" EXACT [ChemIDplus:]
synonym: "Oleanic acid" EXACT [ChemIDplus:]
synonym: "Caryophyllin" EXACT [ChemIDplus:]
synonym: "3beta-hydroxyolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Virgaureagenin B" EXACT [ChemIDplus:]
synonym: "C30H48O3" RELATED FORMULA [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIJYXULNPSFWEK-MCTGOCJDDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:508-02-1 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36481
is_a: CHEBI:25872

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFALHTDSQSJCFC-ACWHUOHEDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32205-23-5 "CAS Registry Number"
xref: Beilstein:2229042 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:37659
is_a: CHEBI:25872

[Term]
id: CHEBI:5580
name: gypsogenin
def: "A pentacyclic triterpenoid that has formula C30H46O4." []
synonym: "Astrantiagenin D" EXACT [ChemIDplus:]
synonym: "Gypsophilasapogenin" EXACT [ChemIDplus:]
synonym: "3beta-hydroxy-23-oxoolean-12-en-28-oic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Saponin-gypsophila" EXACT [ChemIDplus:]
synonym: "Gypsogenin" EXACT [KEGG COMPOUND:]
synonym: "Gypsophilasaponin" EXACT [ChemIDplus:]
synonym: "Githagenin" EXACT [ChemIDplus:]
synonym: "Albsapogenin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMHCWDVPABYZMC-BSUMCLNZDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3228001 "Beilstein Registry Number"
xref: KEGG COMPOUND:639-14-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08950 "KEGG COMPOUND"
xref: ChemIDplus:639-14-5 "CAS Registry Number"
is_a: CHEBI:25872
relationship: has_functional_parent CHEBI:37659

[Term]
id: CHEBI:30815
name: moronic acid
alt_id: CHEBI:582870
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMYJVVZWBKIXQQ-GVRYDMLJDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2786392 "Beilstein Registry Number"
xref: Beilstein:2913336 "Beilstein Registry Number"
xref: ChemIDplus:6713-27-5 "CAS Registry Number"
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481

[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" EXACT [ChemIDplus:]
synonym: "2beta,23-dihydroxyoleanolic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWNHLTKFBKYDOJ-ROXWXHFNDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6989-24-8 "CAS Registry Number"
xref: Beilstein:2712722 "Beilstein Registry Number"
is_a: CHEBI:25872
relationship: has_parent_hydride CHEBI:36481

[Term]
id: CHEBI:26747
name: squalene triterpenoid
synonym: "squalene triterpenoids" EXACT [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:15441
name: (S)-2,3-epoxysqualene
alt_id: CHEBI:18728
alt_id: CHEBI:372
alt_id: CHEBI:11026
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 [ChEBI:]
synonym: "(S)-squalene-2,3-epoxide" EXACT [ChEBI:]
synonym: "(S)-2,3-Epoxysqualene" EXACT [KEGG COMPOUND:]
synonym: "(S)-Squalene-2,3-epoxide" EXACT [KEGG COMPOUND:]
synonym: "Squalene 2,3-epoxide" EXACT [KEGG COMPOUND:]
synonym: "Squalene 2,3-oxide" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYIMSPSDBYKPPY-RSKUXYSABJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:9029-62-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01054 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:15440
is_a: CHEBI:32955
is_a: CHEBI:26747

[Term]
id: CHEBI:26893
name: tetracyclic triterpenoid
synonym: "tetracyclic triterpenoids" EXACT [ChEBI:]
is_a: CHEBI:36615

[Term]
id: CHEBI:23409
name: cucurbitacin
is_a: CHEBI:26893

[Term]
id: CHEBI:17320
name: 23,24-dihydrocucurbitacin
alt_id: CHEBI:19805
alt_id: CHEBI:11662
alt_id: CHEBI:1302
is_a: CHEBI:23409

[Term]
id: CHEBI:51961
name: C35 terpenoid
def: "A terpenoid having a C35 skeleton." []
synonym: "C35 terpenoids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRGSMWBLPRDMQW-BRZOAGJPBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2571564 "Beilstein Registry Number"
is_a: CHEBI:53185

[Term]
id: CHEBI:53180
name: C25 terpenoid
def: "A terpenoid having a C25 skeleton." []
synonym: "C25 terpenoids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQOXNPMIVIPDNQ-PHPDKTIJBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1997467 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVQDCCGQSOTQBN-HEZGKBSMBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:6525829 "Beilstein Registry Number"
is_a: CHEBI:53184

[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" EXACT [ChEBI:]
synonym: "terpenos" EXACT [IUPAC:]
synonym: "terpene" EXACT [IUPAC:]
synonym: "terpenes" RELATED [IUPAC:]
synonym: "terpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "terpeno" EXACT [IUPAC:]
is_a: CHEBI:24632
is_a: CHEBI:24913

[Term]
id: CHEBI:35188
name: hemiterpene
def: "A C5 terpene." []
synonym: "hemiterpenos" EXACT [IUPAC:]
synonym: "hemiterpeno" EXACT [IUPAC:]
synonym: "hemiterpenes" RELATED [IUPAC:]
synonym: "hemiterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hemiterpen" EXACT [ChEBI:]
is_a: CHEBI:35186

[Term]
id: CHEBI:35194
name: isoprene
def: "A hemiterpene that has formula C5H8." []
synonym: "2-methylbutadiene" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylbuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-1,3-butadiene" EXACT [ChemIDplus:]
synonym: "CH2=C(CH3)CH=CH2" EXACT [IUPAC:]
synonym: "beta-methylbivinyl" EXACT [NIST Chemistry WebBook:]
synonym: "isoprene" EXACT [IUPAC:]
synonym: "isopentadiene" EXACT [NIST Chemistry WebBook:]
synonym: "2-methyldivinyl" EXACT [ChemIDplus:]
synonym: "Isopren" EXACT [ChEBI:]
synonym: "isopreno" EXACT [IUPAC:]
synonym: "C5H8" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRHGJUQNOFWUDK-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78-79-5 "CAS Registry Number"
xref: Gmelin:1768 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:78-79-5 "CAS Registry Number"
xref: Beilstein:969158 "Beilstein Registry Number"
is_a: CHEBI:33646
is_a: CHEBI:35188

[Term]
id: CHEBI:35187
name: monoterpene
def: "A C10 terpene." []
synonym: "monoterpenes" RELATED [IUPAC:]
synonym: "monoterpenos" EXACT [IUPAC:]
synonym: "monoterpeno" EXACT [IUPAC:]
synonym: "Monoterpen" EXACT [ChEBI:]
synonym: "monoterpenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35186

[Term]
id: CHEBI:17221
name: myrcene
alt_id: CHEBI:545591
alt_id: CHEBI:25452
alt_id: CHEBI:546333
alt_id: CHEBI:7052
alt_id: CHEBI:14635
def: "A monoterpene that has formula C10H16." []
synonym: "7-methyl-3-methylideneocta-1,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-myrcene" RELATED [NIST Chemistry WebBook:]
synonym: "7-methyl-3-methyleneocta-1,6-diene" EXACT [IUBMB:]
synonym: "7-methyl-3-methylene-1,6-octadiene" EXACT [NIST Chemistry WebBook:]
synonym: "Myrcene" EXACT [KEGG COMPOUND:]
synonym: "beta-Myrcene" EXACT [KEGG COMPOUND:]
synonym: "myrcene" EXACT [UniProt:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCCC(=C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAHWPYUMFXYFJY-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-35-3 "CAS Registry Number"
xref: ChemIDplus:1719990 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:123-35-3 "CAS Registry Number"
xref: Gmelin:279258 "Gmelin Registry Number"
xref: LIPID MAPS:LMPR0102010005 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06074 "KEGG COMPOUND"
xref: KEGG COMPOUND:123-35-3 "CAS Registry Number"
is_a: CHEBI:35187
relationship: has_role CHEBI:27311

[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
alt_id: CHEBI:545052
alt_id: CHEBI:565166
def: "A monoterpene that has formula C10H16." []
synonym: "car-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta-car-3-ene" EXACT [NIST Chemistry WebBook:]
synonym: "carene" EXACT [NIST Chemistry WebBook:]
synonym: "3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-carene" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(3)-carene" EXACT [ChEBI:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC2C(C1)C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQOFWKZOCNGFEC-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13466-78-9 "CAS Registry Number"
xref: ChemIDplus:13466-78-9 "CAS Registry Number"
xref: ChemIDplus:1902766 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(1S,6R)-(+)-3-carene" EXACT [ChemIDplus:]
synonym: "(+)-Delta(3)-carene" EXACT [ChemIDplus:]
synonym: "(1S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(+)-3-carene" EXACT [ChemIDplus:]
synonym: "1alpha,6alpha-car-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-3-Carene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC=C(C)C[C@]1([H])C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQOFWKZOCNGFEC-BDAKNGLRBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1902767 "Beilstein Registry Number"
xref: ChemIDplus:498-15-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:498-15-7 "CAS Registry Number"
xref: Gmelin:663435 "Gmelin Registry Number"
xref: KEGG COMPOUND:498-15-7 "CAS Registry Number"
xref: Beilstein:4229885 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102120021 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11382 "KEGG COMPOUND"
is_a: CHEBI:35661
relationship: is_enantiomer_of CHEBI:3381

[Term]
id: CHEBI:3381
name: (-)-car-3-ene
def: "A car-3-ene that has formula C10H16." []
synonym: "Car-3-ene" EXACT [KEGG COMPOUND:]
synonym: "(-)-Delta(3)-carene" EXACT [ChEBI:]
synonym: "(1R,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-3-Carene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC=C(C)C[C@@]1([H])C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQOFWKZOCNGFEC-DTWKUNHWBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:20296-50-8 "CAS Registry Number"
xref: Beilstein:2037862 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09839 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102120015 "LIPID MAPS instance"
is_a: CHEBI:35661
relationship: is_enantiomer_of CHEBI:7

[Term]
id: CHEBI:15384
name: limonene
alt_id: CHEBI:18466
alt_id: CHEBI:6463
alt_id: CHEBI:14506
alt_id: CHEBI:116655
def: "A monoterpene that has formula C10H16." []
synonym: "(+-)-(RS)-limonene" EXACT [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" EXACT [ChemIDplus:]
synonym: "4-isopropenyl-1-methylcyclohexene" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-4-(1-methylethenyl)cyclohexene" EXACT [ChemIDplus:]
synonym: "(+/-)-limonene" EXACT [ChEBI:]
synonym: "Kautschin" EXACT [KEGG COMPOUND:]
synonym: "Limonene" EXACT [KEGG COMPOUND:]
synonym: "dl-Limonene" EXACT [KEGG COMPOUND:]
synonym: "Cajeputene" EXACT [KEGG COMPOUND:]
synonym: "Dipentene" EXACT [KEGG COMPOUND:]
synonym: "limonene" EXACT [UniProt:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=C)C1CCC(C)=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMGQYMWWDOXHJM-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:138-86-3 "CAS Registry Number"
xref: ChemIDplus:138-86-3 "CAS Registry Number"
xref: ChEBI:c0626 "UM-BBD compID"
xref: KEGG COMPOUND:138-86-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06078 "KEGG COMPOUND"
xref: KEGG COMPOUND:7705-14-8 "CAS Registry Number"
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:25826

[Term]
id: CHEBI:15382
name: (4R)-limonene
alt_id: CHEBI:18433
alt_id: CHEBI:545048
alt_id: CHEBI:10748
alt_id: CHEBI:10749
alt_id: CHEBI:584236
alt_id: CHEBI:27
def: "A limonene that has formula C10H16." []
synonym: "D-limonene" EXACT [NIST Chemistry WebBook:]
synonym: "(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-(+)-limonene" EXACT [NIST Chemistry WebBook:]
synonym: "(4R)-1-methyl-4-isopropenylcyclohex-1-ene" EXACT [IUBMB:]
synonym: "(R)-4-isopropenyl-1-methyl-1-cyclohexene" EXACT [NIST Chemistry WebBook:]
synonym: "(4R)-4-isopropenyl-1-methylcyclohexene" EXACT [ChEBI:]
synonym: "d-limonene" EXACT [ChemIDplus:]
synonym: "(R)-1-methyl-4-(1-methylethenyl)cyclohexene" EXACT [NIST Chemistry WebBook:]
synonym: "D-Limonen" EXACT [ChEBI:]
synonym: "4betaH-p-mentha-1,8-diene" EXACT [IUPAC:]
synonym: "(+)-4-isopropenyl-1-methylcyclohexene" EXACT [ChemIDplus:]
synonym: "(R)-(+)-p-mentha-1,8-diene" EXACT [ChemIDplus:]
synonym: "(R)-p-mentha-1,8-diene" EXACT [ChemIDplus:]
synonym: "(+)-(R)-limonene" EXACT [UniProt:]
synonym: "(+)-Limonene" EXACT [KEGG COMPOUND:]
synonym: "(+)-(R)-Limonene" EXACT [KEGG COMPOUND:]
synonym: "(+)-(4R)-Limonene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(C)=CC1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMGQYMWWDOXHJM-JTQLQIEIBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:5989-27-5 "CAS Registry Number"
xref: Gmelin:363573 "Gmelin Registry Number"
xref: Beilstein:2204754 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090013 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:5989-27-5 "CAS Registry Number"
xref: ChemIDplus:5989-27-5 "CAS Registry Number"
xref: ChEBI:c0685 "UM-BBD compID"
xref: KEGG COMPOUND:5989-27-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06099 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15383
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:10766
alt_id: CHEBI:498944
alt_id: CHEBI:18468
def: "A limonene that has formula C10H16." []
synonym: "4alphaH-p-mentha-1,8-diene" EXACT [IUPAC:]
synonym: "(4S)-4-isopropenyl-1-methylcyclohexene" EXACT [ChEBI:]
synonym: "L-Limonen" EXACT [ChEBI:]
synonym: "(S)-p-mentha-1,8-diene" EXACT [ChemIDplus:]
synonym: "(S)-1-methyl-4-(1-methylethenyl)cyclohexene" EXACT [ChemIDplus:]
synonym: "(-)-(S)-limonene" EXACT [IUBMB:]
synonym: "L-limonene" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(-)-p-mentha-1,8-diene" EXACT [NIST Chemistry WebBook:]
synonym: "(4S)-1-methyl-4-isopropenylcyclohex-1-ene" EXACT [IUBMB:]
synonym: "(4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Limonene" EXACT [KEGG COMPOUND:]
synonym: "(-)-(4S)-Limonene" EXACT [KEGG COMPOUND:]
synonym: "(-)-(S)-Limonene" EXACT [KEGG COMPOUND:]
synonym: "(-)-(S)-limonene" EXACT [UniProt:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMGQYMWWDOXHJM-SNVBAGLBBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:5989-54-8 "CAS Registry Number"
xref: Beilstein:2323991 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090002 "LIPID MAPS instance"
xref: Gmelin:363574 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:5989-54-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00521 "KEGG COMPOUND"
xref: ChemIDplus:5989-54-8 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:15382
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXVYPQNECMQFAA-NFJWQWPMBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4665231 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGTDBQOZSXDUKZ-WHXUTIOJBK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16780354 "PubMed citation"
xref: Beilstein:10428978 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "bornylane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEWYHVAWEKZDPP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:464-15-3 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102120000 "LIPID MAPS instance"
xref: ChemIDplus:464-15-3 "CAS Registry Number"
xref: Beilstein:1900804 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102120026 "LIPID MAPS instance"
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3/t8-,10+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEWYHVAWEKZDPP-WAAGHKOSBS" EXACT InChIKey [ChEBI:]
xref: MSDchem:CAE "MSDchem"
xref: Beilstein:1919081 "Beilstein Registry Number"
is_a: CHEBI:35783

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWRHOYDPVJPXMF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:554-59-6 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102120028 "LIPID MAPS instance"
xref: ChemIDplus:554-59-6 "CAS Registry Number"
xref: Beilstein:2496763 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC2(C)CCC1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-9(2)7-10(3)5-4-8(9)6-10/h8H,4-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HINAOCRDJFBYGD-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102120027 "LIPID MAPS instance"
is_a: CHEBI:35187
is_a: CHEBI:35662

[Term]
id: CHEBI:25826
name: p-menthane
def: "A monoterpene that has formula C10H20." []
synonym: "1-methyl-4-(1-methylethyl)-cyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-4-(propan-2-yl)cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Menthan" EXACT [ChEBI:]
synonym: "para-menthane" EXACT [NIST Chemistry WebBook:]
synonym: "1-isopropyl-4-methylcyclohexane" EXACT [ChemIDplus:]
synonym: "p-menthane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H20" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC(CC1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFJYNSNXFXLKNS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-82-1 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102090000 "LIPID MAPS instance"
xref: Beilstein:1900617 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:99-82-1 "CAS Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35187

[Term]
id: CHEBI:48250
name: p-menthane-3,8-diol
alt_id: CHEBI:12838
alt_id: CHEBI:25853
synonym: "2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2552262 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
xref: Beilstein:3194675 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-XHNCKOQMBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1569142 "Beilstein Registry Number"
xref: Beilstein:2323242 "Beilstein Registry Number"
is_a: CHEBI:48253
relationship: is_enantiomer_of CHEBI:48256

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-HLTSFMKQBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3194673 "Beilstein Registry Number"
xref: Beilstein:5240318 "Beilstein Registry Number"
is_a: CHEBI:48253
relationship: is_enantiomer_of CHEBI:48255

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-HRDYMLBCBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2552263 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-VGMNWLOBBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6766935 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H20O2" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:3564-98-5 "CAS Registry Number"
xref: Beilstein:3194674 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-menthane-3,8-diol" RELATED [UniProt:]
synonym: "(1R,2R,5R)-2-(1-hydroxy-1-methylethyl)-5-methylcyclohexanol" EXACT [IUPAC:]
synonym: "(1R,3R,4R)-2-hydroxy-alpha,alpha,4-trimethylcyclohexanemethanol" EXACT [ChemIDplus:]
synonym: "C10H20O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-IWSPIJDZBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5240317 "Beilstein Registry Number"
xref: ChemIDplus:91739-72-9 "CAS Registry Number"
xref: Beilstein:2498244 "Beilstein Registry Number"
is_a: CHEBI:48249
relationship: is_enantiomer_of CHEBI:48251

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMXFTMYMHGYJEI-CIUDSAMLBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2323243 "Beilstein Registry Number"
is_a: CHEBI:48249
relationship: is_enantiomer_of CHEBI:16053

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCBPYFAIZAUFEI-DIOIDXFWBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:10429487 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H18/c1-8(2)11-6-5-9(3)10(4)7-11/h9,11H,1,4-7H2,2-3H3/t9-,11-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDQMVMFTWPZPJD-MWLCHTKSBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:10429285 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1(7)-P-menthene" EXACT [NIST Chemistry WebBook:]
synonym: "1-(1-methylethyl)-4-methylenecyclohexane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h8,10H,3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEWQMRMCIKPUIK-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1920805 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1124-24-9 "CAS Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
xref: Gmelin:405792 "Gmelin Registry Number"
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:25826

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHNGPXQYYRWQAS-UWVGGRQHBS" EXACT InChIKey [ChEBI:]
xref: ChEBI:5113-93-9 "CAS Registry Number"
xref: Beilstein:2037958 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
is_a: CHEBI:35187
relationship: has_parent_hydride CHEBI:25826
is_a: CHEBI:33643

[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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC1CCC2CC1C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOKSLPVRUOBDEW-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:473-55-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:473-55-2 "CAS Registry Number"
xref: Beilstein:1847301 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35187

[Term]
id: CHEBI:17187
name: pinene
alt_id: CHEBI:8215
alt_id: CHEBI:26134
alt_id: CHEBI:14839
synonym: "Pinene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C06077 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35710
is_a: CHEBI:35187

[Term]
id: CHEBI:36740
name: alpha-pinene
alt_id: CHEBI:545050
alt_id: CHEBI:546329
alt_id: CHEBI:565164
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" EXACT [ChemIDplus:]
synonym: "acintene A" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-alpha-pinene" EXACT [UM-BBD:]
synonym: "(+-)-2-pinene" EXACT [UM-BBD:]
synonym: "pin-2(3)-ene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRWFGVWFFZKLTI-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:80-56-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:80-56-8 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102120017 "LIPID MAPS instance"
xref: ChemIDplus:3194807 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09880 "KEGG COMPOUND"
xref: KEGG COMPOUND:2437-95-8 "CAS Registry Number"
xref: KEGG COMPOUND:80-56-8 "CAS Registry Number"
xref: LIPID MAPS:LMPR01020063 "LIPID MAPS instance"
xref: UM-BBD:c0634 "UM-BBD compID"
is_a: CHEBI:17187

[Term]
id: CHEBI:28261
name: (+)-alpha-pinene
alt_id: CHEBI:18437
alt_id: CHEBI:46034
alt_id: CHEBI:52
def: "An alpha-pinene that has formula C10H16." []
synonym: "(1R,5R)-pin-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,5R)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Pinene(dextro)" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE" EXACT [MSDchem:]
synonym: "(1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRWFGVWFFZKLTI-RKDXNWHRBM" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102120012 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:7785-70-8 "CAS Registry Number"
xref: ChemIDplus:7785-70-8 "CAS Registry Number"
xref: MSDchem:TMH "MSDchem"
xref: KEGG COMPOUND:C06306 "KEGG COMPOUND"
xref: KEGG COMPOUND:7785-70-8 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:28660
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" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-alpha-pinene" EXACT [ChEBI:]
synonym: "(1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRWFGVWFFZKLTI-IUCAKERBBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7785-26-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7785-26-4 "CAS Registry Number"
xref: KEGG COMPOUND:7785-26-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06308 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28261
is_a: CHEBI:36740

[Term]
id: CHEBI:50025
name: beta-pinene
alt_id: CHEBI:10438
alt_id: CHEBI:545051
alt_id: CHEBI:546331
alt_id: CHEBI:565165
alt_id: CHEBI:22853
def: "A pinene that has formula C10H16." []
synonym: "6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudopinene" EXACT [NIST Chemistry WebBook:]
synonym: "nopinene" EXACT [NIST Chemistry WebBook:]
synonym: "2(10)-pinene" EXACT [ChemIDplus:]
synonym: "pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Pinene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)C2CCC(=C)C1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTARULDDTDQWMU-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:127-91-3 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102120018 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:127-91-3 "CAS Registry Number"
xref: KEGG COMPOUND:127-91-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09882 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR01020064 "LIPID MAPS instance"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTARULDDTDQWMU-RKDXNWHRBD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50025
relationship: is_enantiomer_of CHEBI:28359

[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" EXACT [ChemIDplus:]
synonym: "(1S,5S)-pin-2(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-nopinene" EXACT [ChemIDplus:]
synonym: "(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane" EXACT [KEGG COMPOUND:]
synonym: "(-)-beta-Pinene" EXACT [KEGG COMPOUND:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CCC(=C)[C@@H]1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTARULDDTDQWMU-IUCAKERBBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01020044 "LIPID MAPS instance"
xref: LIPID MAPS:LMPR0102120013 "LIPID MAPS instance"
xref: KEGG COMPOUND:18172-67-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06307 "KEGG COMPOUND"
xref: ChemIDplus:18172-67-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:50026
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" EXACT [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" EXACT [IUPAC:]
synonym: "dihydrosabinene" EXACT [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CCC(C)C1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-7(2)10-5-4-8(3)9(10)6-10/h7-9H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCTNBVHDRFKLLK-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102120029 "LIPID MAPS instance"
xref: Beilstein:2496757 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:471-12-5 "CAS Registry Number"
xref: ChemIDplus:471-12-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "2-methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-ene" EXACT [NIST Chemistry WebBook:]
synonym: "2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-thuiene" EXACT [NIST Chemistry WebBook:]
synonym: "5-isopropyl-2-methylbicyclo[3.1.0]hex-2-ene" EXACT [NIST Chemistry WebBook:]
synonym: "origanene" EXACT [NIST Chemistry WebBook:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CC=C(C)C1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQAZVFVOEIRWHN-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2867-05-2 "CAS Registry Number"
xref: ChemIDplus:2867-05-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@@]1(CC=C2C)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQAZVFVOEIRWHN-UWVGGRQHBW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50031
relationship: is_enantiomer_of CHEBI:50033

[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" EXACT [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@]1(CC=C2C)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9-,10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQAZVFVOEIRWHN-NXEZZACHBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3917-48-4 "CAS Registry Number"
is_a: CHEBI:50031
relationship: is_enantiomer_of CHEBI:50032

[Term]
id: CHEBI:50027
name: sabinene
alt_id: CHEBI:546330
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" EXACT [NIST Chemistry WebBook:]
synonym: "Sabinen" EXACT [ChemIDplus:]
synonym: "4-methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane" EXACT [NIST Chemistry WebBook:]
synonym: "thuj-4(10)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4(10)-thujene" EXACT [NIST Chemistry WebBook:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C12CCC(=C)C1C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDVASEGYNIMXJL-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3387-41-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:3387-41-5 "CAS Registry Number"
xref: Beilstein:2038283 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDVASEGYNIMXJL-UWVGGRQHBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2498108 "Beilstein Registry Number"
is_a: CHEBI:50027
relationship: is_enantiomer_of CHEBI:50029

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDVASEGYNIMXJL-NXEZZACHBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2038285 "Beilstein Registry Number"
is_a: CHEBI:50027
relationship: is_enantiomer_of CHEBI:50028

[Term]
id: CHEBI:3830
name: camphene
def: "A monoterpene that has formula C10H16." []
synonym: "2,2-dimethyl-3-methylenenorbornane" EXACT [ChemIDplus:]
synonym: "Comphene" EXACT [KEGG COMPOUND:]
synonym: "Camphene" EXACT [KEGG COMPOUND:]
synonym: "2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" EXACT [NIST Chemistry WebBook:]
synonym: "3,3-dimethyl-2-methylenenorbornane" EXACT [ChemIDplus:]
synonym: "3,3-dimethyl-2-methylenenorcamphane" EXACT [ChemIDplus:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)C2CCC(C2)C1=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRPUJAZIXJMDBK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:79-92-5 "CAS Registry Number"
xref: KEGG COMPOUND:79-92-5 "CAS Registry Number"
xref: ChemIDplus:79-92-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06076 "KEGG COMPOUND"
is_a: CHEBI:35187

[Term]
id: CHEBI:89
name: (-)-camphene
alt_id: CHEBI:545066
def: "A camphene that has formula C10H16." []
synonym: "l-camphene" EXACT [ChemIDplus:]
synonym: "(-)-Comphene" EXACT [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" EXACT [IUPAC:]
synonym: "(1S)-2,2-dimethyl-3-methylenebicyclo(2.2.1)heptane" EXACT [ChemIDplus:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@H]2CC[C@H](C2)C1=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRPUJAZIXJMDBK-BDAKNGLRBR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5794-04-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06305 "KEGG COMPOUND"
is_a: CHEBI:3830
relationship: is_enantiomer_of CHEBI:20

[Term]
id: CHEBI:20
name: (+)-camphene
alt_id: CHEBI:545070
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" EXACT [NIST Chemistry WebBook:]
synonym: "d-camphene" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-Comphene" EXACT [KEGG COMPOUND:]
synonym: "(1R,4S)-2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane" EXACT [IUPAC:]
synonym: "(1R,4S)-(+)-camphene" EXACT [NIST Chemistry WebBook:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(C)[C@@H]2CC[C@@H](C2)C1=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRPUJAZIXJMDBK-DTWKUNHWBS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01020042 "LIPID MAPS instance"
xref: LIPID MAPS:LMPR0102120011 "LIPID MAPS instance"
xref: Beilstein:2323386 "Beilstein Registry Number"
xref: KEGG COMPOUND:5794-03-6 "CAS Registry Number"
xref: ChemIDplus:5794-03-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06304 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:5794-03-6 "CAS Registry Number"
is_a: CHEBI:3830
relationship: is_enantiomer_of CHEBI:89

[Term]
id: CHEBI:50073
name: p-menthadiene
is_a: CHEBI:35187

[Term]
id: CHEBI:9457
name: terpinolene
alt_id: CHEBI:545049
def: "A p-menthadiene that has formula C10H16." []
synonym: "1-methyl-4-(1-methylethylidene)-1-cyclohexene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-terpinolene" EXACT [NIST Chemistry WebBook:]
synonym: "Terpinolene" EXACT [KEGG COMPOUND:]
synonym: "4-isopropylidene-1-methylcyclohexene" EXACT [ChemIDplus:]
synonym: "p-mentha-1,4(8)-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoterpinene" EXACT [ChemIDplus:]
synonym: "1,4(8)-p-menthadiene" EXACT [ChemIDplus:]
synonym: "1-methyl-4-(propan-2-ylidene)cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Terpinolen" EXACT [ChemIDplus:]
synonym: "1-methyl-4-(1-methylethylidene)cyclohexene" EXACT [ChemIDplus:]
synonym: "terpinolene" EXACT [UniProt:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CCC(CC1)=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOYAFQVGZZPNRA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:586-62-9 "CAS Registry Number"
xref: KEGG COMPOUND:586-62-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06075 "KEGG COMPOUND"
xref: Beilstein:1851203 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:586-62-9 "CAS Registry Number"
is_a: CHEBI:50073

[Term]
id: CHEBI:50034
name: phellandrene
synonym: "Phellandren" EXACT [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" EXACT [ChemIDplus:]
synonym: "3-methylene-6-(1-methylethyl)cyclohexene" EXACT [ChemIDplus:]
synonym: "beta-Phellandren" EXACT [ChEBI:]
synonym: "3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-isopropyl-6-methylene-1-cyclohexene" EXACT [NIST Chemistry WebBook:]
synonym: "p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-isopropyl-1-methylene-2-cyclohexene" EXACT [ChemIDplus:]
synonym: "beta-phellandrene" EXACT [ChEMBL:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CCC(=C)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFJQCDVYDGGFCH-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:555-10-2 "CAS Registry Number"
xref: Beilstein:2038351 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "(+)-p-mentha-1(7),2-diene" EXACT [IUPAC:]
synonym: "(+)-beta-Phellandrene" EXACT [KEGG COMPOUND:]
synonym: "(6S)-3-methylidene-6-(propan-2-yl)cyclohex-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4S)-p-mentha-1(7),2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCC(=C)C=C1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFJQCDVYDGGFCH-JTQLQIEIBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3194593 "Beilstein Registry Number"
xref: KEGG COMPOUND:555-10-2 "CAS Registry Number"
xref: KEGG COMPOUND:6153-16-8 "CAS Registry Number"
xref: KEGG COMPOUND:C09877 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102090022 "LIPID MAPS instance"
is_a: CHEBI:48741
relationship: is_enantiomer_of CHEBI:129

[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" EXACT [ChemIDplus:]
synonym: "(-)-beta-Phellandrene" EXACT [KEGG COMPOUND:]
synonym: "(3R)-3-isopropyl-6-methylenecyclohexene" EXACT [IUPAC:]
synonym: "(-)-p-mentha-1(7),2-diene" EXACT [ChEBI:]
synonym: "(-)-3-methylene-6-(1-methylethyl)cyclohexene" EXACT [ChemIDplus:]
synonym: "(R)-3-isopropyl-6-methylenecyclohexene" EXACT [ChEBI:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(=C)C=C1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFJQCDVYDGGFCH-SNVBAGLBBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6153-17-9 "CAS Registry Number"
xref: Beilstein:3194594 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11392 "KEGG COMPOUND"
xref: ChemIDplus:6153-17-9 "CAS Registry Number"
is_a: CHEBI:48741
relationship: is_enantiomer_of CHEBI:53

[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" EXACT [NIST Chemistry WebBook:]
synonym: "1-isopropyl-4-methyl-2,4-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "2-methyl-5-isopropyl-1,3-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "2-methyl-5-(propan-2-yl)cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-isopropyl-2-methylcyclohexa-1,3-diene" EXACT [NIST Chemistry WebBook:]
synonym: "4-isopropyl-1-methyl-1,5-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "5-isopropyl-2-methyl-1,3-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "menthadiene" EXACT [ChemIDplus:]
synonym: "2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Phellandren" EXACT [ChEBI:]
synonym: "dihydro-p-cymene" EXACT [ChemIDplus:]
synonym: "1-methyl-4-isopropyl-1,5-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1CC=C(C)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGLDWXZKYODSOB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1280394 "Beilstein Registry Number"
xref: ChemIDplus:99-83-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:99-83-2 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(4S)-p-mentha-1(6),2-diene" EXACT [IUPAC:]
synonym: "(5S)-5-isopropyl-2-methylcyclohexa-1,3-diene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGLDWXZKYODSOB-JTQLQIEIBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3194394 "Beilstein Registry Number"
xref: Beilstein:5239644 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11391 "KEGG COMPOUND"
xref: KEGG COMPOUND:2243-33-6 "CAS Registry Number"
is_a: CHEBI:50035
relationship: is_enantiomer_of CHEBI:301

[Term]
id: CHEBI:301
name: (-)-alpha-phellandrene
alt_id: CHEBI:584507
def: "The (R)-(-)-stereoisomer of alpha-phellandrene." []
synonym: "(R)-(-)-alpha-Phellandrene" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" EXACT [NIST Chemistry WebBook:]
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" EXACT [IUPAC:]
synonym: "(R)-5-isopropyl-2-methylcyclohexa-1,3-diene" EXACT [ChemIDplus:]
synonym: "alpha-phellandrene l-form" EXACT [ChemIDplus:]
synonym: "(5R)-2-methyl-5-(1-methylethyl)-1,3-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "(4R)-p-mentha-1(6),2-diene" EXACT [IUPAC:]
synonym: "(4R)-p-mentha-1,5-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CC=C(C)C=C1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGLDWXZKYODSOB-SNVBAGLBBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:4290853 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090021 "LIPID MAPS instance"
xref: Beilstein:2497824 "Beilstein Registry Number"
xref: KEGG COMPOUND:99-83-2 "CAS Registry Number"
xref: ChemIDplus:4221-98-1 "CAS Registry Number"
xref: KEGG COMPOUND:C09875 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR01020061 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:4221-98-1 "CAS Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
xref: KEGG COMPOUND:4221-98-1 "CAS Registry Number"
xref: Beilstein:5239645 "Beilstein Registry Number"
is_a: CHEBI:50035
relationship: is_enantiomer_of CHEBI:367

[Term]
id: CHEBI:10577
name: gamma-terpinene
alt_id: CHEBI:546334
alt_id: CHEBI:605832
alt_id: CHEBI:545592
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" EXACT [ChemIDplus:]
synonym: "Crithmene" EXACT [ChemIDplus:]
synonym: "gamma-Terpinene" EXACT [KEGG COMPOUND:]
synonym: "1-Methyl-4-(1-methylethyl)-1,4-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "p-Mentha-1,4-diene" EXACT [ChemIDplus:]
synonym: "Moslene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKFLAYDHMOASIY-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09900 "KEGG COMPOUND"
xref: ChemIDplus:99-85-4 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102090027 "LIPID MAPS instance"
xref: KEGG COMPOUND:99-85-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Terpilene" EXACT [ChemIDplus:]
synonym: "p-Mentha-1,3-diene" EXACT [ChemIDplus:]
synonym: "alpha-Terpinene" EXACT [KEGG COMPOUND:]
synonym: "1-isopropyl-4-methyl-1,3-cyclohexadiene" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHQGMYUVUMAZJR-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09898 "KEGG COMPOUND"
xref: KEGG COMPOUND:99-86-5 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102090026 "LIPID MAPS instance"
xref: Beilstein:1853379 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCWPFSIZUZUCCE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-84-3 "CAS Registry Number"
xref: Beilstein:1850801 "Beilstein Registry Number"
xref: CiteXplore:16780354 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-5-10(4)8-6-7-9(2)3/h6,8-9H,4-5,7H2,1-3H3/b8-6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSYBWXAZYSPBMF-VURMDHGXBT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16780354 "PubMed citation"
xref: Beilstein:5238025 "Beilstein Registry Number"
is_a: CHEBI:35187

[Term]
id: CHEBI:35189
name: sesquiterpene
def: "A C15 terpene." []
synonym: "sesquiterpenes" RELATED [IUPAC:]
synonym: "sesquiterpeno" EXACT [IUPAC:]
synonym: "sesquiterpenos" EXACT [IUPAC:]
synonym: "sesquiterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sesquiterpen" EXACT [ChEBI:]
is_a: CHEBI:35186

[Term]
id: CHEBI:17251
name: pentalenene
alt_id: CHEBI:7975
alt_id: CHEBI:14747
alt_id: CHEBI:25885
def: "A sesquiterpene that has formula C15H24." []
synonym: "rel-(1R,3aS,5aS)-1,4,7,7-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R,3aS,5aS,8aR)-1,2,3,3a,5a,6,7,8-octahydro-1,4,7,7-tetramethylcyclopenta[c]pentalene" EXACT [IUBMB:]
synonym: "Pentalenene" EXACT [KEGG COMPOUND:]
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" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)(C)CC11[C@H](C)CC[C@@]1([H])C(C)=C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGIVIHRLDOVJLL-DPORPMIOBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:73306-73-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01841 "KEGG COMPOUND"
is_a: CHEBI:35189

[Term]
id: CHEBI:36513
name: cadinane
def: "A sesquiterpene that has formula C15H28." []
synonym: "cadinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,4S,4aS,6S,8aS)-4-isopropyl-1,6-dimethyldecahydronaphthalene" EXACT [IUPAC:]
synonym: "(1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-(propan-2-yl)decahydronaphthalene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZZNNPQZDRVKLU-YTFOTSKYBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1433 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:22976
name: cadinene
relationship: has_role CHEBI:27311
relationship: has_parent_hydride CHEBI:36513

[Term]
id: CHEBI:15385
name: delta-cadinene
alt_id: CHEBI:18458
alt_id: CHEBI:10750
alt_id: CHEBI:545046
alt_id: CHEBI:56
def: "A cadinene that has formula C15H24." []
synonym: "cadina-1(10),4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "delta-amorphene" EXACT [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" EXACT [IUPAC:]
synonym: "(+)-delta-cadinene" EXACT [UniProt:]
synonym: "(+)-delta-Cadinene" EXACT [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C=C(C)CCC1=C(C)CC[C@H]2C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUCYIEXQVQJBKY-ZFWWWQNUBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:483-76-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:483-76-1 "CAS Registry Number"
xref: LIPID MAPS:LMPR0103330001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06394 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,4aR,8aS)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene" EXACT [IUPAC:]
synonym: "beta-Cadinene" EXACT [KEGG COMPOUND:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC(C)=CC[C@@]1([H])C(C)=CC[C@H]2C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USDOQCCMRDNVAH-KKUMJFAQBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:523-47-7 "CAS Registry Number"
xref: LIPID MAPS:LMPR0103330003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09625 "KEGG COMPOUND"
xref: KEGG COMPOUND:523-47-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:523-47-7 "CAS Registry Number"
is_a: CHEBI:35189
is_a: CHEBI:22976

[Term]
id: CHEBI:8
name: (+)-8-hydroxycalamenene
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: "(+)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDMKIGKOMRSCAW-NWDGAFQWBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09938 "KEGG COMPOUND"
xref: KEGG COMPOUND:88642-92-6 "CAS Registry Number"
xref: Beilstein:4671990 "Beilstein Registry Number"
xref: Beilstein:5257045 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(=C)C1CC\\C(C)=C\\CC\\C(C)=C\\C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMRKUJJDDKYUHV-SJRHNVSNBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6500908 "Beilstein Registry Number"
is_a: CHEBI:35189
is_a: CHEBI:36743

[Term]
id: CHEBI:41595
name: (+)-germacrene A
alt_id: CHEBI:41594
alt_id: CHEBI:36516
def: "A germacrene A that has formula C15H24." []
synonym: "GERMACRENE A" EXACT [MSDchem:]
synonym: "(1E,5E,8R)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" EXACT [IUPAC:]
synonym: "(+)-(R)-germacrene A" EXACT [UniProt:]
synonym: "(1E,4E)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMRKUJJDDKYUHV-DFSVIBJJBC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0103090001 "LIPID MAPS instance"
xref: MSDchem:CRE "MSDchem"
xref: Beilstein:2502352 "Beilstein Registry Number"
is_a: CHEBI:36517
relationship: is_enantiomer_of CHEBI:36515

[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" EXACT [NIST Chemistry WebBook:]
synonym: "(1E,5E,8S)-8-isopropenyl-1,5-dimethylcyclodeca-1,5-diene" EXACT [IUPAC:]
synonym: "(E,E)-germacra-3,9,11-triene" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-germacrene A" EXACT [ChemIDplus:]
synonym: "(1E,5E,8S)-1,5-dimethyl-8-(1-methylethenyl)-1,5-cyclodecadiene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMRKUJJDDKYUHV-SDFJSLCBBP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:28387-44-2 "CAS Registry Number"
xref: Beilstein:2502353 "Beilstein Registry Number"
xref: ChemIDplus:28387-44-2 "CAS Registry Number"
is_a: CHEBI:36517
relationship: is_enantiomer_of CHEBI:41595

[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" EXACT [IUPAC:]
synonym: "(1R,4s,7S)-1,7-dimethyl-4-(propan-2-yl)cyclodecane" EXACT [IUPAC:]
synonym: "C15H30" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC[C@@H](C)CC[C@H](CC1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBMAYSYTZAVZPY-QDMKHBRRBR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36743
name: germacrene
synonym: "Germacren" EXACT [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" EXACT [ChEBI:]
synonym: "(1E,6E)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAIBLDCXCZKKJE-YZJXYJLZBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1864177 "Beilstein Registry Number"
is_a: CHEBI:36743

[Term]
id: CHEBI:49044
name: (-)-germacrene D
alt_id: CHEBI:271414
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" EXACT [IUPAC:]
synonym: "(1E,6E,8S)-1-methyl-8-(1-methylethyl)-5-methylidenecyclodeca-1,6-diene" EXACT [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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[C@@H]1CC\\C(C)=C\\CCC(=C)\\C=C\\1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAIBLDCXCZKKJE-RXJOXMPGBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16142 "KEGG COMPOUND"
xref: Beilstein:3603514 "Beilstein Registry Number"
xref: Beilstein:2044628 "Beilstein Registry Number"
is_a: CHEBI:49045
relationship: is_enantiomer_of CHEBI:49046

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAIBLDCXCZKKJE-RGZOGPIRBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2501619 "Beilstein Registry Number"
xref: Beilstein:3539051 "Beilstein Registry Number"
is_a: CHEBI:49045
relationship: is_enantiomer_of CHEBI:49044

[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" EXACT [IUPAC:]
synonym: "Germacren B" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36743

[Term]
id: CHEBI:5337
name: (1E,4E)-germacrene B
alt_id: CHEBI:544759
def: "A germacrene B that has formula C15H24." []
synonym: "1,5-dimethyl-8-(1-methylethylidene)-1,5-cyclodecadiene" EXACT [NIST Chemistry WebBook:]
synonym: "(E,E)-germacra-1(10),4,7(11)-triene" EXACT [NIST Chemistry WebBook:]
synonym: "(1E,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene" EXACT [IUPAC:]
synonym: "(E,E)-germacrene B" EXACT [UniProt:]
synonym: "(1E,4E)-germacra-1(10),4,7(11)-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Germacrene B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-SJRHNVSNBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09672 "KEGG COMPOUND"
xref: KEGG COMPOUND:15423-57-1 "CAS Registry Number"
xref: Gmelin:331381 "Gmelin Registry Number"
xref: ChemIDplus:15423-57-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:15423-57-1 "CAS Registry Number"
xref: Beilstein:2207171 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103090007 "LIPID MAPS instance"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-JEKCHIPQBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2043731 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-OMQMMEOVBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2554531 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C\\CC\\C(C)=C\\CC(CC1)=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXEGJTGWYVZSNR-LBJJKJHXBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2043732 "Beilstein Registry Number"
is_a: CHEBI:49314

[Term]
id: CHEBI:46734
name: germacradienol
synonym: "2-[(1R,2E,4S,7E)-4,8-dimethylcyclodeca-2,7-dien-1-yl]propan-2-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVZPKUXZGROCDB-IFRRKGDKBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7635945 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36514

[Term]
id: CHEBI:36521
name: eremophilane
def: "A sesquiterpene that has formula C15H28." []
synonym: "(1S,4aR,7R,8aR)-1,8a-dimethyl-7-(propan-2-yl)decahydronaphthalene" EXACT [IUPAC:]
synonym: "(1S,4aR,7R,8aR)-7-isopropyl-1,8a-dimethyldecahydronaphthalene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJWBFJHTFGRNDG-GBJTYRQABA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2498022 "Beilstein Registry Number"
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:]
xref: Beilstein:3938212 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36521
is_a: CHEBI:35189

[Term]
id: CHEBI:18027
name: (-)-aristolochene
alt_id: CHEBI:13855
alt_id: CHEBI:2824
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" EXACT [ChEBI:]
synonym: "Aristolochene" RELATED [ChemIDplus:]
synonym: "4betaH,5alpha-eremophila-9,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-aristolochene" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YONHOSLUBQJXPR-NFAWXSAZBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2249047 "Beilstein Registry Number"
xref: ChemIDplus:26620-71-3 "CAS Registry Number"
xref: Beilstein:3588802 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02004 "KEGG COMPOUND"
is_a: CHEBI:36529
relationship: is_enantiomer_of CHEBI:43445

[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: "(+)-aristolochene" EXACT [UniProt:]
synonym: "(1S,7S,8aR)-aristolochene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YONHOSLUBQJXPR-KCQAQPDRBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:123408-96-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02004 "KEGG COMPOUND"
xref: Beilstein:3588801 "Beilstein Registry Number"
is_a: CHEBI:36529
relationship: is_enantiomer_of CHEBI:18027

[Term]
id: CHEBI:36522
name: eudesmane
def: "A sesquiterpene that has formula C15H28." []
synonym: "(1R,4aR,7R,8aS)-7-isopropyl-1,4a-dimethyldecahydronaphthalene" EXACT [IUPAC:]
synonym: "(1R,4aR,7R,8aS)-1,4a-dimethyl-7-(propan-2-yl)decahydronaphthalene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYEQPYSFRWUNNV-APIJFGDWBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2498027 "Beilstein Registry Number"
xref: ChemIDplus:473-11-0 "CAS Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36474
name: drimane
def: "A sesquiterpene that has formula C15H28." []
synonym: "(4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVRSZZJUWRLRDE-PWNZVWSEBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2959385 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36490
name: caryophyllane
def: "A sesquiterpene that has formula C15H28." []
synonym: "caryophyllane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,10,10-tetramethylbicyclo[7.2.0]undecane" EXACT [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "CC1CCCC(C)C2CC(C)(C)C2CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H28/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h11-14H,5-10H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SITKOPDZOGHVLY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:2498032 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:35712
name: ambrosane
def: "A sesquiterpene that has formula C15H28." []
synonym: "(3aS,5R,8S,8aS)-3a,8-dimethyl-5-(propan-2-yl)decahydroazulene" EXACT [IUPAC:]
synonym: "(3aS,5R,8S,8aS)-5-isopropyl-3a,8-dimethyldecahydroazulene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUKMYOLTOOBHQF-XGUBFFRZBC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36523
name: humulane
def: "A sesquiterpene 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H30/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h13-14H,5-12H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTJJFHJHTZKQSW-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1902327 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:49289
name: humulene
synonym: "Humulen" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C1=CC(=C)CCC=C(C)CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-UHFFFAOYAE" EXACT 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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CCC(=C)\\C=C\\C(C)(C)CCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-PVYBRLDNBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1943966 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-GNEBIQABBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:6767694 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C\\CCC(=C)\\C=C\\C(C)(C)CCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNXUOGPQAOCFKU-RYKBTYGJBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:6998614 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCC=C(C)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAMPSKZZVDUYOS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49289

[Term]
id: CHEBI:5768
name: (1E,4E,8E)-alpha-humulene
alt_id: CHEBI:520085
def: "An alpha-humulene that has formula C15H24." []
synonym: "Humulene" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-caryophyllene" EXACT [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" EXACT [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C1=C/CC(C)(C)\\C=C\\C\\C(C)=C\\CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAMPSKZZVDUYOS-HRGUGZIWBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6753-98-6 "CAS Registry Number"
xref: Beilstein:1864446 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103110001 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:6753-98-6 "CAS Registry Number"
xref: KEGG COMPOUND:C09684 "KEGG COMPOUND"
xref: Gmelin:261515 "Gmelin Registry Number"
xref: KEGG COMPOUND:6753-98-6 "CAS Registry Number"
is_a: CHEBI:49311

[Term]
id: CHEBI:49313
name: beta-humulene
def: "A humulene that has formula C15H24." []
synonym: "beta-Humulen" EXACT [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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C1=C([H])C(C)(C)CC=C(C)CCCC(=C)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAVYZKHVTLAPDZ-UHFFFAOYAF" EXACT 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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C\\C1=C/CC(C)(C)\\C=C\\CC(=C)CCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAVYZKHVTLAPDZ-PPGMXFKZBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116-04-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:116-04-1 "CAS Registry Number"
xref: Beilstein:2554530 "Beilstein Registry Number"
is_a: CHEBI:49313

[Term]
id: CHEBI:36524
name: guaiane
def: "A sesquiterpene that has formula C15H28." []
synonym: "(1S,3aS,4S,7R,8aS)-1,4-dimethyl-7-(propan-2-yl)decahydroazulene" EXACT [IUPAC:]
synonym: "guaiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,3aS,4S,7R,8aS)-7-isopropyl-1,4-dimethyldecahydroazulene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAQCPAHQVOKALN-RMEBNNNOBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2038180 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "3,8-dimethyl-5-(2-propyl)azulene" EXACT [ChemIDplus:]
synonym: "1,4-dimethyl-7-(1-methylethyl)azulene" EXACT [ChemIDplus:]
synonym: "7-isopropyl-1,4-dimethylazulene" EXACT [IUPAC:]
synonym: "Guaiazulene" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWKQNCXZGNBPFD-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:489-84-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:489-84-9 "CAS Registry Number"
xref: KEGG COMPOUND:C09675 "KEGG COMPOUND"
xref: KEGG COMPOUND:489-84-9 "CAS Registry Number"
xref: ChemIDplus:1365001 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36524
is_a: CHEBI:35189

[Term]
id: CHEBI:23925
name: (+)-5-epi-aristolochene
def: "A sesquiterpene that has formula C15H24." []
synonym: "epi-aristolochene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YONHOSLUBQJXPR-UMVBOHGHBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:6500129 "Beilstein Registry Number"
xref: Beilstein:3588800 "Beilstein Registry Number"
relationship: has_role CHEBI:26619
is_a: CHEBI:35189

[Term]
id: CHEBI:36530
name: cedrane
def: "A sesquiterpene that has formula C15H26." []
synonym: "alpha-cedrane" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undecane" EXACT [IUPAC:]
synonym: "cedrane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJTQQGNEXQKQRF-BIGJJFBEBU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13567-54-9 "CAS Registry Number"
xref: Beilstein:3194876 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:10216
name: cedr-8-ene
def: "A sesquiterpene that has formula C15H24." []
synonym: "alpha-cedrene" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.0(1,5)]undec-8-ene" EXACT [IUPAC:]
synonym: "[3R-(3alpha,3abeta,7beta,8aalpha)]-2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulene" EXACT [NIST Chemistry WebBook:]
synonym: "cedr-8-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-alpha-cedrene" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CC[C@@H](C)[C@@]11CC=C(C)[C@H](C1)C2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRAQOCYXUMOFCW-OSFYFWSMBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:469-61-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:469-61-4 "CAS Registry Number"
xref: ChemIDplus:3196861 "Beilstein Registry Number"
xref: KEGG COMPOUND:469-61-4 "CAS Registry Number"
xref: KEGG COMPOUND:C09630 "KEGG COMPOUND"
xref: Beilstein:2207578 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36530
is_a: CHEBI:35189

[Term]
id: CHEBI:35784
name: aristolane
def: "A sesquiterpene 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKGHZTWCWRGKCY-NTASLKFIBO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35189

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXBSHSBNOVLGHF-UHFFFAOYAH" EXACT 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:36533
alt_id: CHEBI:42360
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 IUPAC_NAME [IUPAC:]
synonym: "(6E,10E)-2,6,10-TRIMETHYLDODECA-2,6,10-TRIENE" EXACT [MSDchem:]
synonym: "C15H26" RELATED FORMULA [ChEBI:]
synonym: "C\\C=C(/C)CC\\C=C(/C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXBSHSBNOVLGHF-BUJBXKITBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1816343 "Beilstein Registry Number"
xref: Beilstein:1748256 "Beilstein Registry Number"
xref: MSDchem:FAR "MSDchem"
is_a: CHEBI:36534

[Term]
id: CHEBI:36535
name: 2-trans,6-trans-farnesyl group
synonym: "2-trans,6-trans-farnesyl" EXACT [ChEBI:]
synonym: "(6E,10E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "FARNESYL" EXACT [MSDchem:]
synonym: "C15H25" RELATED FORMULA [ChEBI:]
xref: MSDchem:FAR "MSDchem"
is_a: CHEBI:24017
relationship: is_substituent_group_from CHEBI:42362

[Term]
id: CHEBI:36536
name: himachalane
def: "A sesquiterpene that has formula C15H28." []
synonym: "himachalane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4aS,9aS)-2,5,9,9-tetramethyldecahydro-1H-benzo[7]annulene" EXACT [IUPAC:]
synonym: "C15H28" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCC(C)C[C@]1([H])C(C)(C)CCCC2C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSIZXZISLDRGBM-HOAMVYINBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2234965 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35189

[Term]
id: CHEBI:36480
name: bisabolane
def: "A sesquiterpene that has formula C15H30." []
synonym: "1-(1,5-dimethylhexyl)-4-methylcyclohexane" EXACT [IUPAC:]
synonym: "bisabolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H30" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)C1CCC(C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOWQRWPUNHMSAF-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0103060000 "LIPID MAPS instance"
xref: Beilstein:2037504 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1-methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene" EXACT [ChemIDplus:]
synonym: "4-(1,5-dimethyl-4-hexenylidene)-1-methylcyclohexene" EXACT [ChemIDplus:]
synonym: "gamma-Bisabolen" EXACT [ChEBI:]
synonym: "2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene" EXACT [ChemIDplus:]
synonym: "bisabolene" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBGUIVFBMBVUEG-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2501191 "Beilstein Registry Number"
xref: ChemIDplus:495-62-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBGUIVFBMBVUEG-CCEZHUSRBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2043733 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBGUIVFBMBVUEG-PFONDFGABI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2207172 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2327946 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-AUWJEWJLBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208810 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-GSHXUFRSBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2414201 "Beilstein Registry Number"
is_a: CHEBI:49241
relationship: is_enantiomer_of CHEBI:49246

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-XIEDVDOYBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1942656 "Beilstein Registry Number"
is_a: CHEBI:49241
relationship: is_enantiomer_of CHEBI:49245

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-VGOFMYFVBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208811 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-LULHVWEPBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2414202 "Beilstein Registry Number"
is_a: CHEBI:49242
relationship: is_enantiomer_of CHEBI:49244

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHBUQBJHSRGZNF-KEQVLUGWBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2414203 "Beilstein Registry Number"
is_a: CHEBI:49242
relationship: is_enantiomer_of CHEBI:49243

[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" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCCC(=C)C1CCC(C)=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZRVRYFILCSYSP-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2044624 "Beilstein Registry Number"
is_a: CHEBI:49235

[Term]
id: CHEBI:49263
name: (S)-beta-bisabolene
def: "A beta-bisabolene that has formula C15H24." []
synonym: "(S)-(-)-6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-1,5-heptadiene" EXACT [NIST Chemistry WebBook:]
synonym: "beta-bisabolene" RELATED [NIST Chemistry WebBook:]
synonym: "(-)-beta-bisabolene" EXACT [NIST Chemistry WebBook:]
synonym: "l-beta-bisabolene" EXACT [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" EXACT [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZRVRYFILCSYSP-OAHLLOKOBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:495-61-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:495-61-4 "CAS Registry Number"
xref: Beilstein:2044625 "Beilstein Registry Number"
is_a: CHEBI:49249
relationship: is_enantiomer_of CHEBI:49266

[Term]
id: CHEBI:49266
name: (R)-beta-bisabolene
alt_id: CHEBI:583100
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZRVRYFILCSYSP-HNNXBMFYBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2501618 "Beilstein Registry Number"
is_a: CHEBI:49249
relationship: is_enantiomer_of CHEBI:49263

[Term]
id: CHEBI:36613
name: gibbane
def: "A sesquiterpene 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRIUXPNFDNMNPK-APSKQVOWBK" EXACT 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" EXACT [ChEBI:]
synonym: "Trichodiene" EXACT [KEGG COMPOUND:]
synonym: "trichodiene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFLSTROSSKYYNK-CABCVRREBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0103180001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C01860 "KEGG COMPOUND"
xref: KEGG COMPOUND:28624-60-4 "CAS Registry Number"
is_a: CHEBI:35189

[Term]
id: CHEBI:46971
name: vetispiradiene
alt_id: CHEBI:32294
alt_id: CHEBI:27285
def: "A vetispirane that has formula C15H24." []
synonym: "(2S,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vetispiradiene" EXACT [UniProt:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CCC=C(C)[C@]11CC[C@@H](C1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEZDOYDDKIHCLM-QLFBSQMIBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12142 "KEGG COMPOUND"
relationship: has_role CHEBI:26619
is_a: CHEBI:35189
is_a: CHEBI:36754

[Term]
id: CHEBI:36754
name: vetispirane
def: "A sesquiterpene that has formula C15H28." []
synonym: "agarospiran" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H28/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h11-14H,5-10H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFHBKDQLMMKJAY-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2426840 "Beilstein Registry Number"
is_a: CHEBI:35189
is_a: CHEBI:35662

[Term]
id: CHEBI:36756
name: farnesane
def: "An alkane that has formula C15H32." []
synonym: "Farnesan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H32/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h13-15H,6-12H2,1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFHFHLSMISYUAQ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3891-98-3 "CAS Registry Number"
xref: Beilstein:1719672 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103010000 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:3891-98-3 "CAS Registry Number"
is_a: CHEBI:35189
is_a: CHEBI:18310

[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-trimethyldodeca-1,3,6,10-tetraene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,7,11-trimethyl-1,3,6,10-dodecatetraene" EXACT [ChemIDplus:]
synonym: "2,6,10-trimethyldodeca-2,6,9,11-tetraene" EXACT [ChemIDplus:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CC([H])=C(C)C=C)=C(C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1702194 "Beilstein Registry Number"
xref: ChemIDplus:502-61-4 "CAS Registry Number"
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: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\C\\C=C(/C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-VDQVFBMKBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1840984 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09665 "KEGG COMPOUND"
xref: KEGG COMPOUND:502-61-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:502-61-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-OXYODPPFBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1840983 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-LOQWIJHWBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2204279 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXENHBSYCFFKJS-DZKMRSEMBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1840982 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC(=C)C=C)=C(C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSNRRGGBADWTMC-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1750952 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "beta-trans-farnesene" EXACT [NIST Chemistry WebBook:]
synonym: "(6E)-7,11-dimethyl-3-methylene-1,6,10-dodecatriene" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-7,11-dimethyl-3-methylenedodeca-1,6,10-triene" EXACT [ChemIDplus:]
synonym: "(E)-beta-farnesene" EXACT [NIST Chemistry WebBook:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCC\\C(C)=C\\CCC(=C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSNRRGGBADWTMC-NTCAYCPXBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721510 "Beilstein Registry Number"
xref: ChemIDplus:18794-84-8 "CAS Registry Number"
xref: KEGG COMPOUND:18794-84-8 "CAS Registry Number"
xref: KEGG COMPOUND:C09666 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:18794-84-8 "CAS Registry Number"
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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-beta-farnesene" EXACT [NIST Chemistry WebBook:]
synonym: "beta-(Z)-farnesene" EXACT [NIST Chemistry WebBook:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C/CCC(=C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSNRRGGBADWTMC-QINSGFPZBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1840985 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:28973-97-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMRWHLXCRJQBMQ-BQELKBSMBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2428106 "Beilstein Registry Number"
is_a: CHEBI:35189

[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: "1,4-dimethyl-7-(propan-2-yl)-1,2,3,3a,6,8a-hexahydroazulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-isopropyl-1,4-dimethyl-1,2,3,3a,6,8a-hexahydroazulene" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C1=CC2C(C)CCC2C(C)=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCMUGHFHXFHKNW-UHFFFAOYAJ" EXACT 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" EXACT [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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CC[C@H](C)[C@]1([H])C=C(CC=C2C)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCMUGHFHXFHKNW-QEJZJMRPBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2716394 "Beilstein Registry Number"
is_a: CHEBI:49206
relationship: is_enantiomer_of CHEBI:49207

[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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CC[C@@H](C)[C@@]1([H])C=C(CC=C2C)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCMUGHFHXFHKNW-BPLDGKMQBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5499307 "Beilstein Registry Number"
is_a: CHEBI:49206
relationship: is_enantiomer_of CHEBI:49204

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,14H,5-9H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCOSCMLXPAQCLQ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2501577 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-2,4abeta,5,6,7,8-hexahydro-3,5,5,9-tetramethyl-1H-benzocycloheptene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCOSCMLXPAQCLQ-AWEZNQCLBG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1461-03-6 "CAS Registry Number"
xref: Beilstein:1938542 "Beilstein Registry Number"
xref: ChemIDplus:1461-03-6 "CAS Registry Number"
is_a: CHEBI:49210
relationship: is_enantiomer_of CHEBI:49213

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCOSCMLXPAQCLQ-CQSZACIVBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5731914 "Beilstein Registry Number"
xref: Beilstein:2554926 "Beilstein Registry Number"
is_a: CHEBI:49210
relationship: is_enantiomer_of CHEBI:49208

[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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC2C(CC1)C(=C)CCCC2(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208801 "Beilstein Registry Number"
xref: ChemIDplus:3853-83-6 "CAS Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-KBPBESRZBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1944780 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103480001 "LIPID MAPS instance"
is_a: CHEBI:49216
relationship: is_enantiomer_of CHEBI:49219

[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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C[C@@]1([H])C(C)(C)CCCC2=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-ZIAGYGMSBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5733419 "Beilstein Registry Number"
xref: Beilstein:2555875 "Beilstein Registry Number"
is_a: CHEBI:49216
relationship: is_enantiomer_of CHEBI:49218

[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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
xref: Beilstein:6792093 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-UONOGXRCBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:9054101 "Beilstein Registry Number"
is_a: CHEBI:49217
relationship: is_enantiomer_of CHEBI:49221

[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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCC(C)=C[C@]1([H])C(C)(C)CCCC2=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJSIKVDEOWWVEH-KGLIPLIRBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3048070 "Beilstein Registry Number"
is_a: CHEBI:49217
relationship: is_enantiomer_of CHEBI:49220

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4381612 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-KBPBESRZBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2437579 "Beilstein Registry Number"
is_a: CHEBI:49225
relationship: is_enantiomer_of CHEBI:49229

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-ZIAGYGMSBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1938667 "Beilstein Registry Number"
is_a: CHEBI:49225
relationship: is_enantiomer_of CHEBI:49228

[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:]
xref: Beilstein:6775337 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-KGLIPLIRBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3046930 "Beilstein Registry Number"
is_a: CHEBI:49226
relationship: is_enantiomer_of CHEBI:49230

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUWNTRHCKNHSAT-UONOGXRCBF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:49226
relationship: is_enantiomer_of CHEBI:49227

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-UHFFFAOYAW" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-LSDHHAIUBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3046425 "Beilstein Registry Number"
is_a: CHEBI:49231
relationship: is_enantiomer_of CHEBI:49233

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-CABCVRREBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5730636 "Beilstein Registry Number"
is_a: CHEBI:49231
relationship: is_enantiomer_of CHEBI:49232

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALUIZDJKPCNAGJ-HUUCEWRRBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5730635 "Beilstein Registry Number"
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: "4a-methyl-1-methylidene-7-(prop-1-en-2-yl)decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOVSPTNQHMDJAG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2044559 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:19069-44-4 "CAS Registry Number"
is_a: CHEBI:49272

[Term]
id: CHEBI:49276
name: beta-selinene
synonym: "beta-Selinen" EXACT [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:]
xref: Beilstein:6767546 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOVSPTNQHMDJAG-ZNMIVQPWBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4970262 "Beilstein Registry Number"
xref: Beilstein:3082013 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:10443
is_a: CHEBI:49276

[Term]
id: CHEBI:10443
name: (+)-beta-selinene
def: "A beta-selinene that has formula C15H24." []
synonym: "beta-Selinene" EXACT [KEGG COMPOUND:]
synonym: "(4aR,7R,8aS)-7-isopropenyl-4a-methyl-1-methylenedecahydronaphthalene" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "eudesma-4(14),11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-eudesmene" EXACT [NIST Chemistry WebBook:]
synonym: "C15H24" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOVSPTNQHMDJAG-QLFBSQMIBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17066-67-0 "CAS Registry Number"
xref: Beilstein:4664142 "Beilstein Registry Number"
xref: KEGG COMPOUND:17066-67-0 "CAS Registry Number"
xref: Beilstein:2044561 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:17066-67-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09723 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:49274
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" EXACT [NIST Chemistry WebBook:]
synonym: "delta-Selinen" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEGYMPQCXPVQJY-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:28624-23-9 "CAS Registry Number"
xref: Beilstein:1939284 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEGYMPQCXPVQJY-OAHLLOKOBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2326947 "Beilstein Registry Number"
xref: Beilstein:4382340 "Beilstein Registry Number"
is_a: CHEBI:49278
relationship: is_enantiomer_of CHEBI:49280

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEGYMPQCXPVQJY-HNNXBMFYBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5249527 "Beilstein Registry Number"
xref: Beilstein:2437926 "Beilstein Registry Number"
is_a: CHEBI:49278
relationship: is_enantiomer_of CHEBI:49279

[Term]
id: CHEBI:6530
name: longifolene
def: "A sesquiterpene that has formula C15H24." []
synonym: "Longifolene" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDSNLYSELAIEBU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2044262 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103500001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09699 "KEGG COMPOUND"
xref: KEGG COMPOUND:475-20-7 "CAS Registry Number"
is_a: CHEBI:35189

[Term]
id: CHEBI:49282
name: (+)-longifolene
alt_id: CHEBI:544858
def: "A longifolene that has formula C15H24." []
synonym: "(+)-Longifolen" EXACT [NIST Chemistry WebBook:]
synonym: "(1S,3aR,4S,8aS)-(+)-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" EXACT [NIST Chemistry WebBook:]
synonym: "[1S-(1alpha,3abeta,4alpha,8abeta)]-decahydro-4,8,8-trimethyl-9-methylene-1,4-methanoazulene" EXACT [NIST Chemistry WebBook:]
synonym: "Longifolen" EXACT [ChemIDplus:]
synonym: "d-longifolene" EXACT [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" EXACT [IUPAC:]
synonym: "kuromatsuene" EXACT [ChemIDplus:]
synonym: "junipene" EXACT [ChemIDplus:]
synonym: "Kuromatsuen" EXACT [ChemIDplus:]
synonym: "Junipen" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDSNLYSELAIEBU-GUIRCDHDBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4663756 "Beilstein Registry Number"
xref: ChemIDplus:475-20-7 "CAS Registry Number"
xref: Beilstein:2044263 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:475-20-7 "CAS Registry Number"
is_a: CHEBI:6530
relationship: is_enantiomer_of CHEBI:49286

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDSNLYSELAIEBU-XPCVCDNBBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5731712 "Beilstein Registry Number"
xref: Beilstein:6592929 "Beilstein Registry Number"
is_a: CHEBI:6530
relationship: is_enantiomer_of CHEBI:49282

[Term]
id: CHEBI:2542
name: alatolide
alt_id: CHEBI:592484
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAKJNLGPQQXWAV-YINPGZOOBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09290 "KEGG COMPOUND"
xref: KEGG COMPOUND:41929-10-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C15H24" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYLSPJUZBPWJGC-PJRDJYAKBY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35189

[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 [SUBMITTER:]
synonym: "[H][C@@]12CCC(C)=C[C@]1([H])[C@@H](CC[C@H]2C)C(C)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMTAHNDPLDKYJT-CBBWQLFWBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6966730 "Beilstein Registry Number"
xref: SUBMITTER:C16028 "KEGG COMPOUND"
is_a: CHEBI:35189

[Term]
id: CHEBI:35190
name: diterpene
def: "A C20 terpene." []
synonym: "diterpenos" EXACT [IUPAC:]
synonym: "diterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diterpen" EXACT [ChEBI:]
synonym: "diterpenes" RELATED [IUPAC:]
synonym: "diterpeno" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCKKQNLYSGRKQV-LHDHZVESBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4380838 "Beilstein Registry Number"
xref: Beilstein:2043841 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCOPQLQDVYQSTF-UQZPWQSVBL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVZWRQBQDVHDNG-XWIHJEQYBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:6791834 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35190
relationship: is_enantiomer_of CHEBI:36540

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVZWRQBQDVHDNG-KUIXFMFUBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2043842 "Beilstein Registry Number"
is_a: CHEBI:35190
relationship: is_enantiomer_of CHEBI:36539

[Term]
id: CHEBI:15415
name: ent-kaurene
alt_id: CHEBI:12817
alt_id: CHEBI:10551
alt_id: CHEBI:23920
alt_id: CHEBI:10788
synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-16-ene" EXACT [IUPAC:]
synonym: "ent-kaur-16-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "ent-Kaur-16-ene" EXACT [KEGG COMPOUND:]
synonym: "ent-Kaurene" EXACT [KEGG COMPOUND:]
synonym: "ent-kaur-16-ene" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONVABDHFQKWOSV-HPUSYDDDBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06090 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:36540

[Term]
id: CHEBI:50783
name: ent-isokaurene
def: "A diterpene that has formula C20H32." []
synonym: "(5beta,8alpha,9beta,10alpha,13alpha)-kaur-15-ene" EXACT [IUPAC:]
synonym: "ent-kaur-15-ene" RELATED [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQUHDYWUEKWRLN-HPUSYDDDBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2050695 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZHFBZCDMVGRTI-HROONELDBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2206363 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35190

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=STIVVCHBLMGYSL-ZYNAIFEFBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2500550 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:50072
name: abietadiene
relationship: has_parent_hydride CHEBI:35673

[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" EXACT [ChEBI:]
synonym: "Abietadiene" EXACT [KEGG COMPOUND:]
synonym: "(-)-Abietadiene" EXACT [KEGG COMPOUND:]
synonym: "(-)-abietadiene" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBPXZLJCPUPNGH-CMKODMSKBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2504776 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0104050002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C11878 "KEGG COMPOUND"
xref: KEGG COMPOUND:35241-40-8 "CAS Registry Number"
is_a: CHEBI:50072

[Term]
id: CHEBI:29510
name: abietol
alt_id: CHEBI:213015
synonym: "abietyl alcohol" EXACT [ChemIDplus:]
synonym: "abieta-7,13-dien-18-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "abietadienol" EXACT [ChEBI:]
synonym: "Abietinol" EXACT [KEGG COMPOUND:]
synonym: "Abietol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQRUHVMVWNKUFW-LWYYNNOABF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2129532 "Beilstein Registry Number"
xref: ChemIDplus:666-84-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11882 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:30232

[Term]
id: CHEBI:29616
name: abieta-8(14),12-diene
def: "An abietadiene that has formula C20H32." []
synonym: "Levopimaradiene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASPVQUYRFYUDSC-CMKODMSKBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3131200 "Beilstein Registry Number"
xref: KEGG COMPOUND:122712-77-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11879 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPCBUBFCCPXFES-NPMIKPEIBW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35662
is_a: CHEBI:35190

[Term]
id: CHEBI:5542
name: grayanotoxin I
synonym: "(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate" EXACT [ChemIDplus:]
synonym: "(14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXCYBYJXCJWMRY-VGBBEZPXBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4720-09-6 "CAS Registry Number"
xref: KEGG COMPOUND:C09103 "KEGG COMPOUND"
xref: KEGG COMPOUND:4720-09-6 "CAS Registry Number"
xref: Beilstein:2065643 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36614

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEWJAHURGICVRE-AISVETHEBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6774712 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35190

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZEZFPXHDTYEBI-UNNPPQAFBS" EXACT 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" EXACT [ChemIDplus:]
synonym: "taxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(4R,4aR,6S,9R,10S,12aR)-tetradecahydro-4,9,12a,13,13-pentamethyl-6,10-methanobenzocyclodecene" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKPFODGZWDEEBT-QFIAKTPHBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1605-68-1 "CAS Registry Number"
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
synonym: "taxa-4,11-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Taxa-4,11-diene" EXACT [KEGG COMPOUND:]
synonym: "Taxa-4(5),11(12)-diene" EXACT [KEGG COMPOUND:]
synonym: "taxa-4,11-diene" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRJSECSOXKQMOD-HQRMLTQVBK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104390002 "LIPID MAPS instance"
xref: KEGG COMPOUND:163594-75-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11894 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:36064

[Term]
id: CHEBI:36765
name: gibberellane
is_a: CHEBI:35190
relationship: is_enantiomer_of CHEBI:36766

[Term]
id: CHEBI:36766
name: ent-gibberellane
is_a: CHEBI:35190
relationship: is_enantiomer_of CHEBI:36765

[Term]
id: CHEBI:36768
name: casbane
is_a: CHEBI:35190

[Term]
id: CHEBI:17695
name: casbene
alt_id: CHEBI:23049
alt_id: CHEBI:13949
alt_id: CHEBI:3444
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJMVJDFTNPZVMB-QOCMWZQCBN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104290001 "LIPID MAPS instance"
xref: KEGG COMPOUND:24286-51-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01414 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:36768

[Term]
id: CHEBI:37526
name: tigliane
def: "A diterpene that has formula C20H34." []
synonym: "Tiglian" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGVXVPQJMYMMIH-HKDZDBKOBF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67707-87-3 "CAS Registry Number"
is_a: CHEBI:35190
is_a: CHEBI:35662

[Term]
id: CHEBI:8116
name: phorbol
alt_id: CHEBI:308445
synonym: "Phorbol" EXACT [KEGG COMPOUND:]
synonym: "4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one" EXACT [ChEBI:]
synonym: "4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGVLYPPODPLXMB-UBTYZVCOBR" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104330001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09155 "KEGG COMPOUND"
xref: Beilstein:2341335 "Beilstein Registry Number"
xref: KEGG COMPOUND:17673-25-5 "CAS Registry Number"
xref: ChemIDplus:17673-25-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:37526

[Term]
id: CHEBI:37532
name: phorbol ester
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" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:8116

[Term]
id: CHEBI:37537
name: phorbol 13-acetate 12-myristate
alt_id: CHEBI:228763
alt_id: CHEBI:746
alt_id: CHEBI:745
def: "A phorbol ester that has formula C36H56O8." []
synonym: "phorbol 12-tetradecanoate 13-acetate" EXACT [ChemIDplus:]
synonym: "12-O-Tetradecanoylphorbol 13-acetate" EXACT [KEGG COMPOUND:]
synonym: "12-Tetradecanoylphorbol 13-acetate" EXACT [KEGG COMPOUND:]
synonym: "phorbol-12-myristate-13-acetate" EXACT [ChEBI:]
synonym: "PMA" RELATED [ChemIDplus:]
synonym: "Phorbol 12-myristate 13-acetate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHEDXBVPIONUQT-RGYGYFBIBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05151 "KEGG COMPOUND"
xref: KEGG COMPOUND:16561-29-8 "CAS Registry Number"
xref: ChemIDplus:2407201 "Beilstein Registry Number"
xref: ChemIDplus:16561-29-8 "CAS Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "13-ACETYLPHORBOL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDSVJYOOAPRSDA-RPCQODIIBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32752-29-7 "CAS Registry Number"
xref: Beilstein:2342543 "Beilstein Registry Number"
xref: MSDchem:PRB "MSDchem"
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)" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Diterpenoid EF-D" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/t14u,16-,19+,20-,21-,25-,26+,27-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOSLYAARSBMQOF-HBCIMAMDBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25090-73-7 "CAS Registry Number"
xref: KEGG COMPOUND:C09086 "KEGG COMPOUND"
xref: KEGG COMPOUND:25090-73-7 "CAS Registry Number"
xref: Beilstein:2685829 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYHBGVHTKOPQDM-SGPTVBMABY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37532

[Term]
id: CHEBI:743
name: pedilstatin
alt_id: CHEBI:584249
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" EXACT [ChEBI:]
synonym: "12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALKHEZOKTHCOBM-GTBZSHDQBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09143 "KEGG COMPOUND"
xref: KEGG COMPOUND:70028-76-1 "CAS Registry Number"
xref: Beilstein:9307428 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZIPPZZEKIZPCY-PYANXVGJBP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37532

[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" EXACT [NIST Chemistry WebBook:]
synonym: "C20H42" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)CCCC(C)CCCC(C)CCCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGYKPYDKXLHNTI-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1744639 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:638-36-8 "CAS Registry Number"
is_a: CHEBI:35190

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQPDOKGAOXSRJD-SVEODPQUBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:9644185 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSYKASBVOZOAG-JYBIWHBTBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3092745 "Beilstein Registry Number"
xref: Beilstein:4678476 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIRMOOCHGJGPKG-RKOGWWSCBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6568574 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSYKASBVOZOAG-LFGUQSLTBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6568578 "Beilstein Registry Number"
is_a: CHEBI:50062

[Term]
id: CHEBI:8210
name: pimara-8(14),15-diene
def: "A pimaradiene that has formula C20H32." []
synonym: "Pimaradiene" EXACT [KEGG COMPOUND:]
synonym: "8(14),15-sandaracopimaradiene" EXACT [NIST Chemistry WebBook:]
synonym: "pimara-8(14),15-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "sandaracopimara-8(14),15-diene" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "sandaracopimaradiene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSYKASBVOZOAG-RAUXBKROBT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1686-61-9 "CAS Registry Number"
xref: Beilstein:2213371 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1686-56-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06086 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCOVNILQQQZROK-PIKOESSRBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5478820 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNNRCBBKCVNPSC-VDWQKOAOBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:10812290 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCRAOCBPZAIHJQ-QBYKVAOYBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:5334696 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTIVNEHSCKVQIB-IYWMVGAKBQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCOVNILQQQZROK-QGZVKYPTBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2108590 "Beilstein Registry Number"
is_a: CHEBI:35190

[Term]
id: CHEBI:52461
name: elisabethatriene
alt_id: CHEBI:589089
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTMNMDQQDKQKIE-INDMIFKZBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8710669 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZSFDLBSQBBRAM-GZRFBZBPBM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35190

[Term]
id: CHEBI:35192
name: sesterterpene
def: "A C25 terpene." []
synonym: "sesterterpenes" RELATED [IUPAC:]
synonym: "Sesterterpen" EXACT [ChEBI:]
synonym: "sesterterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "sesterterpenos" EXACT [IUPAC:]
synonym: "sesterterpeno" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDDRLCGKYATUCE-UTBISNFYBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2967257 "Beilstein Registry Number"
is_a: CHEBI:35192
is_a: CHEBI:35662

[Term]
id: CHEBI:7777
name: ophiobolin A
alt_id: CHEBI:583238
alt_id: CHEBI:561961
synonym: "(18R)-3-hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "ophiobolin" EXACT [ChemIDplus:]
synonym: "(18R)-14,18-epoxy-3-hydroxy-5-oxoophiobola-7,19-dien-25-al" EXACT [ChemIDplus:]
synonym: "cochliobolin A" EXACT [ChemIDplus:]
synonym: "cochliobolin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWYYLZRWWNBROW-BDZRSQQBBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09145 "KEGG COMPOUND"
xref: ChemIDplus:4611-05-6 "CAS Registry Number"
xref: Beilstein:48792 "Beilstein Registry Number"
xref: KEGG COMPOUND:4611-05-6 "CAS Registry Number"
xref: LIPID MAPS:LMPR0105050001 "LIPID MAPS instance"
relationship: has_parent_hydride CHEBI:36552

[Term]
id: CHEBI:35191
name: triterpene
def: "A C30 terpene." []
synonym: "triterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "triterpenes" RELATED [IUPAC:]
synonym: "triterpeno" EXACT [IUPAC:]
synonym: "triterpenos" EXACT [IUPAC:]
synonym: "Triterpen" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OORMXZNMRWBSTK-LGFJJATJBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:545-22-2 "CAS Registry Number"
xref: Beilstein:2530192 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35191

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDUDLLAGYKHBNK-QPYQYMOUBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2562711 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0106220002 "LIPID MAPS instance"
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:36482
name: hopane
def: "A triterpene that has formula C30H52." []
synonym: "hopane" EXACT IUPAC_NAME [IUPAC:]
synonym: "A'-neogammacerane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRLNBWWGLOPJIC-PYQRSULMBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2217001 "Beilstein Registry Number"
xref: ChemIDplus:471-62-5 "CAS Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:4648
name: hop-22(29)-ene
alt_id: CHEBI:544173
synonym: "A'-neogammacer-22(29)-ene" EXACT [ChemIDplus:]
synonym: "Hop-22(29)-ene" EXACT [KEGG COMPOUND:]
synonym: "hop-22(29)-ene" EXACT [UniProt:]
synonym: "hop-22(29)-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diploptene" EXACT [KEGG COMPOUND:]
synonym: "22(29)-Hopene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHXYJYBYNZMZKX-PYQRSULMBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06310 "KEGG COMPOUND"
xref: KEGG COMPOUND:1615-91-4 "CAS Registry Number"
xref: LIPID MAPS:LMST06000001 "LIPID MAPS instance"
xref: ChemIDplus:1615-91-4 "CAS Registry Number"
xref: Beilstein:2419865 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36482

[Term]
id: CHEBI:20265
name: lanostane
def: "A triterpene that has formula C30H54." []
synonym: "4,4,14-trimethylcholestane" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "(5alpha)-4,4,14-trimethylcholestane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQIOPEXWVBIZAV-ZKYCIREVBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3137145 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:474-20-4 "CAS Registry Number"
xref: ChemIDplus:474-20-4 "CAS Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:37778
name: cycloartane
synonym: "9,19-Cyclolanostane" EXACT [ChemIDplus:]
synonym: "9beta,19-cyclolanostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cycloorthane" EXACT [ChemIDplus:]
synonym: "4,4,14-trimethyl-9,19-cyclo-5alpha,9beta-cholestane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSLYZLYLUUIFGZ-JRUDBKCSBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3207210 "Beilstein Registry Number"
xref: Beilstein:3207211 "Beilstein Registry Number"
xref: ChemIDplus:511-64-8 "CAS Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKMDIWKRKQFYPH-VIUFNMEABT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:464-99-3 "CAS Registry Number"
xref: Beilstein:2562721 "Beilstein Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCNKUCWWHVTTBY-KQCVGMHHBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3140799 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35191

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OORMXZNMRWBSTK-XJIBWFFZBB" EXACT 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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOTXFYSZXCPMPG-BMYLZFHVBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3207208 "Beilstein Registry Number"
is_a: CHEBI:35662
is_a: CHEBI:35191

[Term]
id: CHEBI:15440
name: squalene
alt_id: CHEBI:565782
alt_id: CHEBI:26746
alt_id: CHEBI:15104
alt_id: CHEBI:10843
alt_id: CHEBI:10795
alt_id: CHEBI:9245
def: "A triterpene that has formula C30H50." []
synonym: "(all-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Supraene" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYGNTYWPHWGJRM-AAJYLUCBBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0106010002 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:111-02-4 "CAS Registry Number"
xref: ChemIDplus:111-02-4 "CAS Registry Number"
xref: Beilstein:1728920 "Beilstein Registry Number"
xref: KEGG COMPOUND:111-02-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00751 "KEGG COMPOUND"
is_a: CHEBI:35191

[Term]
id: CHEBI:2366
name: absinthin
def: "A triterpene that has formula C30H40O6." []
synonym: "Absinthin" EXACT [KEGG COMPOUND:]
synonym: "Absynthin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZHWYURJZAPXAN-ILOFNVQHBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1362-42-1 "CAS Registry Number"
xref: KEGG COMPOUND:C09286 "KEGG COMPOUND"
xref: ChemIDplus:1362-42-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "tetraterpenos" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23042

[Term]
id: CHEBI:15948
name: lycopene
alt_id: CHEBI:602735
alt_id: CHEBI:26367
alt_id: CHEBI:43789
alt_id: CHEBI:14541
alt_id: CHEBI:6596
def: "An acyclic carotene that has formula C40H56." []
synonym: "psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "all-trans-lycopene" EXACT [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" EXACT [ChEBI:]
synonym: "LYCOPENE" EXACT [MSDchem:]
synonym: "lycopene" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAIJSZIZWZSQBC-GYZMGTAEBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:502-65-8 "CAS Registry Number"
xref: COMe:MOL000048 "COMe"
xref: LIPID MAPS:LMPR01070257 "LIPID MAPS instance"
xref: Beilstein:1730097 "Beilstein Registry Number"
xref: MSDchem:LYC "MSDchem"
xref: KEGG COMPOUND:502-65-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05432 "KEGG COMPOUND"
is_a: CHEBI:35162

[Term]
id: CHEBI:16833
name: neurosporene
alt_id: CHEBI:7541
alt_id: CHEBI:25511
alt_id: CHEBI:14643
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" EXACT [ChEBI:]
synonym: "7,8-dihydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Neurosporene" EXACT [KEGG COMPOUND:]
synonym: "neurosporene" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATCICVFRSJQYDV-XILUKMICBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070086 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05431 "KEGG COMPOUND"
xref: ChemIDplus:502-64-7 "CAS Registry Number"
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: "CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVLPJIGOMTXXLP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35162

[Term]
id: CHEBI:27787
name: 15-cis-phytoene
alt_id: CHEBI:23312
alt_id: CHEBI:10486
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" EXACT [IUPAC:]
synonym: "cis-phytoene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVLPJIGOMTXXLP-BHLJUDRVBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1717506 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01070255 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05421 "KEGG COMPOUND"
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" EXACT [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" EXACT [IUPAC:]
synonym: "7,8,11,12,7',8',11',12'-octahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phytoene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVLPJIGOMTXXLP-KEKOKYSKBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05413 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR01070254 "LIPID MAPS instance"
xref: Beilstein:1845455 "Beilstein Registry Number"
xref: ChemIDplus:540-04-5 "CAS Registry Number"
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: "CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChEBI:C05430 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "7,8,7',8'-tetrahydro-psi,psi-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "zeta-Carotene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-WTXAYMOSBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1717390 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01070256 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05430 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-KKNUEAKSBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2422356 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR01070085 "LIPID MAPS instance"
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" EXACT [IUPAC:]
synonym: "9,9'-di-cis-zeta-carotene" EXACT [ChEBI:]
synonym: "(9-cis,9'-cis)-7,7',8,8'-tetrahydro-psi,psi-carotene" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-ZURBLSRNBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:72746-33-9 "CAS Registry Number"
xref: Beilstein:2341030 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15857 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "9,15,9'-tri-cis-zeta-carotene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWLELKAFXRPDE-LMARSQGMBC" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVSVTCFNLSGAMM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1730153 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVSVTCFNLSGAMM-DGFSHVNOBD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070084 "LIPID MAPS instance"
xref: Beilstein:1730154 "Beilstein Registry Number"
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" EXACT [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" EXACT [IUPAC:]
synonym: "Phytofluene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVSVTCFNLSGAMM-OUOOUFEBBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:540-05-6 "CAS Registry Number"
xref: Beilstein:1730155 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05414 "KEGG COMPOUND"
is_a: CHEBI:26120

[Term]
id: CHEBI:35163
name: cyclic carotene
synonym: "cyclic carotene" EXACT [ChEBI:]
synonym: "cyclic carotenes" EXACT [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: "all-trans-alpha-carotene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANVAOWXLWRTKGA-JLTXGRSLBQ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070258 "LIPID MAPS instance"
xref: Beilstein:2067408 "Beilstein Registry Number"
xref: ChemIDplus:432-70-2 "CAS Registry Number"
xref: Beilstein:3227599 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05433 "KEGG COMPOUND"
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)" EXACT [ChemIDplus:]
synonym: "(+)-alpha-carotene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANVAOWXLWRTKGA-NTXLUARGBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2067409 "Beilstein Registry Number"
xref: ChemIDplus:7488-99-5 "CAS Registry Number"
xref: LIPID MAPS:LMPR01070011 "LIPID MAPS instance"
is_a: CHEBI:28425
relationship: is_enantiomer_of CHEBI:35148

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANVAOWXLWRTKGA-QTRZAOAUBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2682045 "Beilstein Registry Number"
is_a: CHEBI:28425
relationship: is_enantiomer_of CHEBI:35147

[Term]
id: CHEBI:17579
name: beta-carotene
alt_id: CHEBI:10355
alt_id: CHEBI:22834
alt_id: CHEBI:40987
alt_id: CHEBI:12392
alt_id: CHEBI:355373
def: "A cyclic carotene that has formula C40H56." []
synonym: "all-trans-beta-carotene" EXACT [NIST Chemistry WebBook:]
synonym: "beta,beta-carotene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-Karotin" EXACT [ChEBI:]
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)" EXACT [ChEBI:]
synonym: "beta-Carotene" EXACT [KEGG COMPOUND:]
synonym: "BETA-CAROTENE" EXACT [MSDchem:]
synonym: "beta-carotene" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OENHQHLEOONYIE-JLTXGRSLBT" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000093 "COMe"
xref: LIPID MAPS:LMPR01070000 "LIPID MAPS instance"
xref: ChemIDplus:7235-40-7 "CAS Registry Number"
xref: LIPID MAPS:LMPR01070001 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:7235-40-7 "CAS Registry Number"
xref: Beilstein:1917416 "Beilstein Registry Number"
xref: KEGG COMPOUND:7235-40-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02094 "KEGG COMPOUND"
xref: MSDchem:BCR "MSDchem"
is_a: CHEBI:35163
relationship: has_role CHEBI:22586

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRQKOYFGHJYEFS-BXOLYSJBBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070260 "LIPID MAPS instance"
xref: Beilstein:2066713 "Beilstein Registry Number"
xref: ChemIDplus:472-93-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05435 "KEGG COMPOUND"
is_a: CHEBI:35163

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGIYGODPCLMGQH-BXOLYSJBBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1896231 "Beilstein Registry Number"
xref: ChemIDplus:472-92-4 "CAS Registry Number"
xref: KEGG COMPOUND:472-92-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08586 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGABZIVJSNQMPZ-FILYMEKXBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14146 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR01070285 "LIPID MAPS instance"
xref: KEGG COMPOUND:50657-19-7 "CAS Registry Number"
xref: Beilstein:2512967 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MICBIPJWKDDGNL-FILYMEKXBO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR01070259 "LIPID MAPS instance"
xref: Beilstein:2571810 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05434 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QABFXOMOOYWZLZ-JLTXGRSLBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2067410 "Beilstein Registry Number"
is_a: CHEBI:35163

[Term]
id: CHEBI:51960
name: polyterpene
def: "A C5n terpene, where n is greater than 8." []
synonym: "polyterpenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyterpen" EXACT [ChEBI:]
synonym: "politerpeno" EXACT [IUPAC:]
synonym: "politerpenos" EXACT [IUPAC:]
synonym: "polyterpenes" RELATED [IUPAC:]
is_a: CHEBI:35186

[Term]
id: CHEBI:53183
name: apo carotenoid
def: "A compound arising from loss of part of the carotene skeleton (excluding retinoids)" []
synonym: "apo carotenoids" EXACT [ChEBI:]
is_a: CHEBI:24913

[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: "4,9-dimethyldodeca-2,4,6,8,10-pentaen-diol" EXACT [SUBMITTER:]
synonym: "(2E,4E,6E,8E,10E)-4,9-dimethyldodeca-2,4,6,8,10-pentaene-1,12-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H20O2" RELATED FORMULA [ChEBI:]
synonym: "CC(\\C=C\\CO)=C/C=C/C=C(C)/C=C/CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDPMPASLASNGIB-PSAUJTBTBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:2092604 "Beilstein Registry Number"
is_a: CHEBI:23824
is_a: CHEBI:53183

[Term]
id: CHEBI:24026
name: fatty alcohol
synonym: "Fettalkohole" EXACT [ChEBI:]
synonym: "alcool gras" EXACT [ChEBI:]
synonym: "fatty alcohols" EXACT [ChEBI:]
synonym: "fatty alcohol" EXACT [ChEBI:]
synonym: "fatty alcohols" EXACT [LIPID MAPS:]
synonym: "Fettalkohol" EXACT [ChEBI:]
xref: LIPID MAPS:LMFA05 "LIPID MAPS class"
is_a: CHEBI:30879
is_a: CHEBI:18059

[Term]
id: CHEBI:28903
name: decan-1-ol
alt_id: CHEBI:10605
alt_id: CHEBI:23569
alt_id: CHEBI:133075
alt_id: CHEBI:41909
def: "A fatty alcohol that has formula C10H22O." []
synonym: "n-decyl alcohol" EXACT [ChemIDplus:]
synonym: "n-decan-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "decan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "caprinic alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "capric alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "nonylcarbinol" EXACT [NIST Chemistry WebBook:]
synonym: "n-Decanol" EXACT [KEGG COMPOUND:]
synonym: "1-Decanol" EXACT [KEGG COMPOUND:]
synonym: "C10H22O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWKFXSUHUHTGQN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-30-1 "CAS Registry Number"
xref: LIPID MAPS:LMFA05000062 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:112-30-1 "CAS Registry Number"
xref: Beilstein:1735221 "Beilstein Registry Number"
xref: Gmelin:218613 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01633 "KEGG COMPOUND"
xref: KEGG COMPOUND:112-30-1 "CAS Registry Number"
is_a: CHEBI:24026

[Term]
id: CHEBI:28878
name: dodecan-1-ol
alt_id: CHEBI:132781
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" EXACT [ChemIDplus:]
synonym: "Lauroyl alcohol" EXACT [ChemIDplus:]
synonym: "Undecyl carbinol" EXACT [ChemIDplus:]
synonym: "n-Dodecan-1-ol" EXACT [ChemIDplus:]
synonym: "n-Lauryl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "Lauryl alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-Dodecanol" EXACT [KEGG COMPOUND:]
synonym: "Dodecyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Dodecylalcohol" EXACT [KEGG COMPOUND:]
synonym: "C12H26O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQZZUXJYWNFBMV-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-53-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:112-53-8 "CAS Registry Number"
xref: LIPID MAPS:LMFA05000001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02277 "KEGG COMPOUND"
xref: KEGG COMPOUND:112-53-8 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "ceryl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "hexacosyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "cerylic alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "hexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacosan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Hexacosanol" EXACT [KEGG COMPOUND:]
synonym: "C26H54O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRHTZOCLLONTOC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:506-52-5 "CAS Registry Number"
xref: LIPID MAPS:LMFA05000002 "LIPID MAPS instance"
xref: ChemIDplus:506-52-5 "CAS Registry Number"
xref: Beilstein:1783162 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08381 "KEGG COMPOUND"
xref: KEGG COMPOUND:506-52-5 "CAS Registry Number"
is_a: CHEBI:24026

[Term]
id: CHEBI:16125
name: hexadecan-1-ol
alt_id: CHEBI:133254
alt_id: CHEBI:14396
alt_id: CHEBI:45015
alt_id: CHEBI:24538
alt_id: CHEBI:5696
def: "A fatty alcohol that has formula C16H34O." []
synonym: "1-hexadecyl alcohol" EXACT [ChemIDplus:]
synonym: "1-cetanol" EXACT [ChemIDplus:]
synonym: "hexadecan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetanol" EXACT [ChemIDplus:]
synonym: "n-1-hexadecanol" EXACT [NIST Chemistry WebBook:]
synonym: "Cetylalkohol" EXACT [ChEBI:]
synonym: "n-hexadecyl alcohol" EXACT [ChemIDplus:]
synonym: "hexadecanol" EXACT [UniProt:]
synonym: "HEXADECAN-1-OL" EXACT [MSDchem:]
synonym: "Palmityl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Cetyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Hexadecanol" EXACT [KEGG COMPOUND:]
synonym: "1-Hexadecanol" EXACT [KEGG COMPOUND:]
synonym: "16-Hexadecanol" EXACT [KEGG COMPOUND:]
synonym: "C16H34O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXWNKGSJHAJOGX-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:36653-82-4 "CAS Registry Number"
xref: ChemIDplus:36653-82-4 "CAS Registry Number"
xref: LIPID MAPS:LMFA05000061 "LIPID MAPS instance"
xref: MSDchem:PL3 "MSDchem"
xref: KEGG COMPOUND:C00823 "KEGG COMPOUND"
xref: KEGG COMPOUND:36653-82-4 "CAS Registry Number"
is_a: CHEBI:24026

[Term]
id: CHEBI:28243
name: octacosan-1-ol
alt_id: CHEBI:7721
alt_id: CHEBI:25625
def: "A fatty alcohol that has formula C28H58O." []
synonym: "octacosyl alcohol" EXACT [ChemIDplus:]
synonym: "montanyl alcohol" EXACT [ChemIDplus:]
synonym: "n-octacosanol" EXACT [ChEBI:]
synonym: "octacosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Octacosan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Octacosanol" EXACT [KEGG COMPOUND:]
synonym: "1-Octacosanol" EXACT [KEGG COMPOUND:]
synonym: "C28H58O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNNRPFQICPFDPO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:557-61-9 "CAS Registry Number"
xref: LIPID MAPS:LMFA05000003 "LIPID MAPS instance"
xref: Beilstein:1786879 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08387 "KEGG COMPOUND"
xref: KEGG COMPOUND:557-61-9 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "triacontan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "triacontyl alcohol" EXACT [ChemIDplus:]
synonym: "n-triacontanol" EXACT [ChEBI:]
synonym: "Triacontan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Triacontanol" EXACT [KEGG COMPOUND:]
synonym: "Myricyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C30H62O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=REZQBEBOWJAQKS-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1711965 "Beilstein Registry Number"
xref: ChemIDplus:593-50-0 "CAS Registry Number"
xref: LIPID MAPS:LMFA05000006 "LIPID MAPS instance"
xref: KEGG COMPOUND:593-50-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08392 "KEGG COMPOUND"
is_a: CHEBI:24026

[Term]
id: CHEBI:41200
name: bombykol
alt_id: CHEBI:37893
alt_id: CHEBI:41197
def: "A fatty alcohol that has formula C16H30O." []
synonym: "(Z,E)-10,12-Hexadecadien-1-ol" EXACT [ChemIDplus:]
synonym: "(10E,12Z)-hexadeca-10,12-dien-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobombycol" EXACT [ChemIDplus:]
synonym: "10E,12Z-hexadecadien-1-ol" EXACT [LIPID MAPS:]
synonym: "hexadeca-10E,12Z-dien-1-ol" EXACT [LIPID MAPS:]
synonym: "C16H30O" RELATED FORMULA [ChEBI:]
synonym: "CCC\\C=C/C=C/CCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIVIWCVVOFNUST-SCFJQAPRBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:765-17-3 "CAS Registry Number"
xref: LIPID MAPS:LMFA05000007 "LIPID MAPS instance"
relationship: has_role CHEBI:26013
is_a: CHEBI:24026

[Term]
id: CHEBI:16591
name: undecaprenol
alt_id: CHEBI:9862
alt_id: CHEBI:15283
def: "A fatty alcohol 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXKJNHBRVLCYFX-RDQGWRCRBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:15575-14-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01968 "KEGG COMPOUND"
is_a: CHEBI:24026

[Term]
id: CHEBI:40407
name: 2-octaprenylphenol
alt_id: CHEBI:1236
alt_id: CHEBI:40398
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-octaen-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Octaprenylphenol" EXACT [KEGG COMPOUND:]
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUNQJPPPTJIREN-CMAXTTDKBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05810 "KEGG COMPOUND"
xref: MSDchem:8PP "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPGCVOVWHCWVTP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2606-50-0 "CAS Registry Number"
xref: Beilstein:1727225 "Beilstein Registry Number"
xref: Beilstein:1790020 "Beilstein Registry Number"
xref: ChemIDplus:2606-50-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPGCVOVWHCWVTP-GDLZYMKVBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6684819 "Beilstein Registry Number"
is_a: CHEBI:7611
relationship: is_enantiomer_of CHEBI:32948

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPGCVOVWHCWVTP-LJAQVGFWBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6684820 "Beilstein Registry Number"
is_a: CHEBI:7611
relationship: is_enantiomer_of CHEBI:32947

[Term]
id: CHEBI:31000
name: docosan-1-ol
def: "A fatty alcohol that has formula C22H46O." []
synonym: "docosyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "docosanol" EXACT [ChemIDplus:]
synonym: "docosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "behenic alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "n-docosanol" EXACT [ChemIDplus:]
synonym: "1-docosanol" EXACT [ChemIDplus:]
synonym: "Abreva" EXACT [ChemIDplus:]
synonym: "Tadenan" EXACT [ChemIDplus:]
synonym: "behenyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "C22H46O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOPFSRXAKWQILS-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA05000008 "LIPID MAPS instance"
xref: Beilstein:1770470 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:661-19-8 "CAS Registry Number"
xref: ChemIDplus:30303-65-2 "CAS Registry Number"
xref: ChemIDplus:661-19-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(11Z)-octadec-11-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC\\C=C/CCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMLQWXUVTXCDDL-FPLPWBNLBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1818012 "Beilstein Registry Number"
is_a: CHEBI:24026

[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" EXACT [ChEBI:]
relationship: has_role CHEBI:26619
is_a: CHEBI:33243

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOWMJRJXZMEZLD-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25035

[Term]
id: CHEBI:49212
name: (-)-syringaresinol
alt_id: CHEBI:525027
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOWMJRJXZMEZLD-WRMVBYCNBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6577407 "Beilstein Registry Number"
is_a: CHEBI:49211
relationship: is_enantiomer_of CHEBI:47

[Term]
id: CHEBI:47
name: (+)-syringaresinol
alt_id: CHEBI:404619
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KOWMJRJXZMEZLD-HCIHMXRSBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10889 "KEGG COMPOUND"
xref: ChemIDplus:21453-69-0 "CAS Registry Number"
xref: KEGG COMPOUND:21453-69-0 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:49211
relationship: is_enantiomer_of CHEBI:49212

[Term]
id: CHEBI:50305
name: podophyllotoxin
alt_id: CHEBI:8280
alt_id: CHEBI:465019
alt_id: CHEBI:157126
alt_id: CHEBI:506461
alt_id: CHEBI:501761
alt_id: CHEBI:229171
alt_id: CHEBI:104775
alt_id: CHEBI:45070
alt_id: CHEBI:353326
alt_id: CHEBI:141831
alt_id: CHEBI:124357
alt_id: CHEBI:109057
def: "A furonaphthodioxole that has formula C22H22O8." []
synonym: "Condylox" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Podophyllotoxin 7" EXACT BRAND_NAME [DrugBank:]
synonym: "Podofilox" EXACT [ChemIDplus:]
synonym: "Podophyllinic acid lactone" EXACT [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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YJGVMLPVUAXIQN-XVVDYKMHBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:518-28-5 "CAS Registry Number"
xref: KEGG DRUG:D05529 "KEGG DRUG"
xref: DrugBank:DB01179 "DrugBank"
xref: KEGG COMPOUND:C10874 "KEGG COMPOUND"
xref: KEGG COMPOUND:518-28-5 "CAS Registry Number"
xref: MSDchem:POD "MSDchem"
relationship: has_role CHEBI:35610
is_a: CHEBI:50307
relationship: has_role CHEBI:50176
is_a: CHEBI:25036

[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" EXACT [IUPAC:]
synonym: "[H][C@@]1(COC(=O)[C@]1([H])Cc1ccc2OCOc2c1)Cc1ccc2OCOc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDWGQGZPYDSYEL-LSDHHAIUBK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:95369 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10627 "KEGG COMPOUND"
xref: KEGG COMPOUND:26543-89-5 "CAS Registry Number"
xref: ChemIDplus:26543-89-5 "CAS Registry Number"
is_a: CHEBI:25036

[Term]
id: CHEBI:543841
name: dihydrocubebin
alt_id: CHEBI:4561
alt_id: CHEBI:582189
alt_id: CHEBI:568541
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" EXACT [ChEMBL:]
synonym: "C20H22O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](Cc1ccc2OCOc2c1)[C@H](CO)Cc1ccc2OCOc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKCVMTYNARDGET-HOTGVXAUBN" EXACT InChIKey [ChEBI:]
xref: ChEMBL:16038539 "PubMed citation"
xref: Beilstein:96570 "Beilstein Registry Number"
xref: ChemIDplus:24563-03-9 "CAS Registry Number"
xref: KEGG COMPOUND:C10558 "KEGG COMPOUND"
xref: KEGG COMPOUND:24563-03-9 "CAS Registry Number"
xref: ChEMBL:15679319 "PubMed citation"
xref: ChEMBL:18570470 "PubMed citation"
is_a: CHEBI:39430
is_a: CHEBI:25036
is_a: CHEBI:22944

[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
synonym: "stilbenoids" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFMCTODOEICLEB-IGXDSZSYDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:6739908 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10264 "KEGG COMPOUND"
xref: KEGG COMPOUND:87402-83-3 "CAS Registry Number"
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:26775
name: stilbene
def: "A stilbenoid that has formula C14H12." []
synonym: "1,1'-ethene-1,2-diyldibenzene" EXACT [ChEBI:]
synonym: "1,1'-(1,2-ethenediyl)dibenzene" EXACT [ChemIDplus:]
synonym: "alpha,beta-diphenylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-(1,2-ethenediyl)bis[benzene]" EXACT [NIST Chemistry WebBook:]
synonym: "stilbene" EXACT [ChemIDplus:]
synonym: "1,1'-(1,2-ethenediyl)bisbenzene" EXACT [ChemIDplus:]
synonym: "1,2-diphenylethylene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJANXHGTPQOBST-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1904445 "Beilstein Registry Number"
xref: Gmelin:67845 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:588-59-0 "CAS Registry Number"
xref: ChemIDplus:588-59-0 "CAS Registry Number"
is_a: CHEBI:26776

[Term]
id: CHEBI:36007
name: trans-stilbene
alt_id: CHEBI:282193
def: "A stilbene that has formula C14H12." []
synonym: "(E)-1,2-diphenylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-[(1E)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-alpha,beta-diphenylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-(E)-ethene-1,2-diyldibenzene" EXACT [ChEBI:]
synonym: "trans-1,2-diphenylethylene" EXACT [ChemIDplus:]
synonym: "trans-stilbene" EXACT [ChemIDplus:]
synonym: "(E)-stilbene" EXACT [NIST Chemistry WebBook:]
synonym: "[(E)-2-phenylethenyl]benzene" EXACT [NIST Chemistry WebBook:]
synonym: "C14H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJANXHGTPQOBST-VAWYXSNFBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1616740 "Beilstein Registry Number"
xref: ChemIDplus:103-30-0 "CAS Registry Number"
xref: Gmelin:4381 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:103-30-0 "CAS Registry Number"
is_a: CHEBI:26775

[Term]
id: CHEBI:36012
name: trans-stilbene-4,4'-diol
alt_id: CHEBI:428208
def: "A stilbene-4,4'-diol that has formula C14H12O2." []
synonym: "4,4'-(E)-ethene-1,2-diyldiphenol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLAIWHIOIFKLEO-OWOJBTEDBT" EXACT InChIKey [ChEBI:]
xref: Gmelin:2250544 "Gmelin Registry Number"
xref: Beilstein:2048565 "Beilstein Registry Number"
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)" EXACT [IUPAC:]
synonym: "C16H16O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)\\C=C\\c1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQPXJFAYGYIGRU-ONEGZZNKBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3209901 "Beilstein Registry Number"
is_a: CHEBI:17501
relationship: has_functional_parent CHEBI:36012

[Term]
id: CHEBI:17323
name: trans-pinosylvin
alt_id: CHEBI:26140
alt_id: CHEBI:264271
def: "A pinosylvin that has formula C14H12O2." []
synonym: "(E)-5-(2-phenylethenyl)-1,3-benzenediol" EXACT [ChemIDplus:]
synonym: "5-[(E)-2-phenylvinyl]benzene-1,3-diol" EXACT [ChEBI:]
synonym: "pinosylvine" EXACT [ChemIDplus:]
synonym: "(E)-3,5-stilbenediol" EXACT [ChemIDplus:]
synonym: "trans-3,5-dihydroxystilbene" EXACT [ChemIDplus:]
synonym: "5-[(1E)-2-phenylethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc(c1)\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCVPRTHEGLPYPB-VOTSOKGWBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22139-77-1 "CAS Registry Number"
xref: ChemIDplus:1870942 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3,5,3',4'-tetrahydroxystilbene" EXACT [ChemIDplus:]
synonym: "4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,2-diol" EXACT [ChEBI:]
synonym: "3,3',4'5-Tetrahydroxystilbene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDRPUGZCRXZLFL-OWOJBTEDBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10083-24-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05901 "KEGG COMPOUND"
xref: KEGG COMPOUND:10083-24-6 "CAS Registry Number"
xref: Beilstein:1879860 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36007
is_a: CHEBI:36027

[Term]
id: CHEBI:35101
name: trans-stilben-4-ol
alt_id: CHEBI:428214
def: "A stilben-4-ol that has formula C14H12O." []
synonym: "(E)-4-hydroxystilbene" EXACT [ChEBI:]
synonym: "(E)-4-Stilbenol" EXACT [KEGG COMPOUND:]
synonym: "4-[(E)-2-phenylvinyl]phenol" EXACT [IUPAC:]
synonym: "trans-4-Hydroxystilbene" EXACT [KEGG COMPOUND:]
synonym: "p-styrylphenol" EXACT [ChemIDplus:]
synonym: "4-[(E)-2-phenylethenyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVLMUEOXQBUPAH-VOTSOKGWBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6554-98-9 "CAS Registry Number"
xref: KEGG COMPOUND:6554-98-9 "CAS Registry Number"
xref: Gmelin:2148597 "Gmelin Registry Number"
xref: Beilstein:2045489 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14763 "KEGG COMPOUND"
is_a: CHEBI:36664
relationship: has_parent_hydride CHEBI:36007

[Term]
id: CHEBI:36008
name: cis-stilbene
alt_id: CHEBI:497653
def: "A stilbene that has formula C14H12." []
synonym: "(Z)-stilbene" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-1,1'-(1,2-ethenediyl)bisbenzene" EXACT [ChemIDplus:]
synonym: "1,1'-(Z)-ethene-1,2-diyldibenzene" EXACT [ChEBI:]
synonym: "cis-1,2-diphenylethylene" EXACT [ChemIDplus:]
synonym: "1,1'-[(1Z)-ethene-1,2-diyl]dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-stilbene" EXACT [ChemIDplus:]
synonym: "(Z)-1,2-diphenylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "cis-diphenylethene" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-(1,2-ethenediyl)-1,1-bisbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "[(Z)-2-phenylethenyl]benzene" EXACT [NIST Chemistry WebBook:]
synonym: "C14H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)\\C=C/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11-" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJANXHGTPQOBST-QXMHVHEDBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1616739 "Beilstein Registry Number"
xref: ChemIDplus:645-49-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:645-49-8 "CAS Registry Number"
xref: Gmelin:4380 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLAIWHIOIFKLEO-UPHRSURJBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2329461 "Beilstein Registry Number"
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)" EXACT [IUPAC:]
synonym: "C16H16O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)\\C=C/c1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQPXJFAYGYIGRU-ARJAWSKDBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:9922767 "Beilstein Registry Number"
is_a: CHEBI:17501
relationship: has_functional_parent CHEBI:36013

[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" EXACT [ChEBI:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc(c1)\\C=C/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCVPRTHEGLPYPB-SREVYHEPBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:5254910 "Beilstein Registry Number"
is_a: CHEBI:36011
relationship: has_parent_hydride CHEBI:36008

[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" EXACT [IUPAC:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVLMUEOXQBUPAH-SREVYHEPBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:3197613 "Beilstein Registry Number"
is_a: CHEBI:36664
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" EXACT [ChemIDplus:]
synonym: "4,4'-(ethene-1,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-ethene-1,2-diyldiphenol" EXACT [IUPAC:]
synonym: "p,p'-dihydroxystilbene" EXACT [ChemIDplus:]
synonym: "4,4'-Dihydroxystilbene" EXACT [KEGG COMPOUND:]
synonym: "stilbene-4,4'-diol" EXACT [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLAIWHIOIFKLEO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14233 "KEGG COMPOUND"
xref: KEGG COMPOUND:659-22-3 "CAS Registry Number"
xref: ChemIDplus:659-22-3 "CAS Registry Number"
xref: Beilstein:2329460 "Beilstein Registry Number"
xref: Gmelin:1652560 "Gmelin Registry Number"
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)" EXACT [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" EXACT [UniProt:]
synonym: "1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene" EXACT [KEGG COMPOUND:]
synonym: "C16H16O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQPXJFAYGYIGRU-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2057036 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04547 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:34368
is_a: CHEBI:36027

[Term]
id: CHEBI:36664
name: stilben-4-ol
synonym: "4-(2-phenylvinyl)phenol" EXACT [IUPAC:]
synonym: "4-(2-phenylethenyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "stilben-4-ol" EXACT [ChemIDplus:]
synonym: "4-hydroxystilbene" EXACT [ChemIDplus:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])c1ccc(O)cc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVLMUEOXQBUPAH-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2208345 "Beilstein Registry Number"
xref: ChemIDplus:3839-46-1 "CAS Registry Number"
xref: Gmelin:1405160 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:26775

[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
synonym: "Calcofluor M2R" EXACT [ChemIDplus:]
synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-s-triazin-2-yl)amino)-2,2'-stilbenedisulfonic acid" EXACT [ChemIDplus:]
synonym: "C.I. Fluorescent brightening agent 28" EXACT [ChemIDplus:]
synonym: "4,4'-bis((4-anilino-6-(bis(2-hydroxyethyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulfonic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "4,4'-bis((4-(bis(2-hydroxyethyl)amino)-6-anilino-1,3,5-triazin-2-yl)amino)stilbene-2,2'-disulphonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41-44,57,60H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNGYZEMWVAWWOB-YJHRQFJECS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4404-43-7 "CAS Registry Number"
xref: Beilstein:604239 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:26775
relationship: is_conjugate_acid_of CHEBI:50012

[Term]
id: CHEBI:3641
name: chlorotrianisene
def: "A chloroalkene that has formula C23H21ClO3." []
synonym: "Chlortrianisestrol" EXACT [DrugBank:]
synonym: "clorotrianiseno" EXACT INN [ChEBI:]
synonym: "Chlorestrolo" EXACT [DrugBank:]
synonym: "Chloortrianisestrol" EXACT [DrugBank:]
synonym: "Chlorotrianisine" EXACT [DrugBank:]
synonym: "Chlortrianizen" EXACT [DrugBank:]
synonym: "chlorotrianisene" RELATED INN [ChEBI:]
synonym: "Chlortrianisoestrolum" EXACT [DrugBank:]
synonym: "Chlortrianisen" EXACT [DrugBank:]
synonym: "chlorotrianisene" RELATED INN [ChEBI:]
synonym: "chlorotrianisenum" EXACT INN [ChEBI:]
synonym: "1,1',1''-(2-chloroethene-1,1,2-triyl)tris(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorotrianizen" EXACT [DrugBank:]
synonym: "C23H21ClO3" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1ccc(cc1)\\C(Cl)=C(/c2ccc(OC)cc2)c3ccc(OC)cc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFPSDSIWYFKGBC-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Patent:US2430891 "Patent"
xref: KEGG DRUG:D00269 "KEGG DRUG"
xref: ChemIDplus:569-57-3 "CAS Registry Number"
xref: Beilstein:1891845 "Beilstein Registry Number"
xref: DrugBank:DB00269 "DrugBank"
xref: Patent:GB561508 "Patent"
relationship: has_role CHEBI:50739
is_a: CHEBI:36387
relationship: has_role CHEBI:35610
relationship: has_parent_hydride CHEBI:26775

[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" EXACT [ChemIDplus:]
synonym: "5-(2-phenylvinyl)benzene-1,3-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCVPRTHEGLPYPB-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:102-61-4 "CAS Registry Number"
xref: Beilstein:2047772 "Beilstein Registry Number"
xref: KEGG COMPOUND:102-61-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01745 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1cc(O)cc(O)c1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUKBXSAWLPMMSZ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03582 "KEGG COMPOUND"
xref: KEGG COMPOUND:501-36-0 "CAS Registry Number"
xref: Beilstein:1912433 "Beilstein Registry Number"
is_a: CHEBI:36027

[Term]
id: CHEBI:45713
name: trans-resveratrol
alt_id: CHEBI:45712
alt_id: CHEBI:203658
alt_id: CHEBI:36000
def: "A resveratrol that has formula C14H12O3." []
synonym: "RESVERATROL" EXACT [MSDchem:]
synonym: "(E)-resveratrol" EXACT [ChEBI:]
synonym: "3,4',5-trihydroxystilbene" EXACT [ChemIDplus:]
synonym: "5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" EXACT [MSDchem:]
synonym: "5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5,4'-trihydroxystilbene" EXACT [ChemIDplus:]
synonym: "(E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol" EXACT [ChemIDplus:]
synonym: "3,4',5-stilbenetriol" EXACT [ChemIDplus:]
synonym: "C14H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)\\C=C\\c1cc(O)cc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUKBXSAWLPMMSZ-OWOJBTEDBU" EXACT InChIKey [ChEBI:]
xref: MSDchem:STL "MSDchem"
xref: Beilstein:1912434 "Beilstein Registry Number"
xref: ChemIDplus:501-36-0 "CAS Registry Number"
is_a: CHEBI:27881

[Term]
id: CHEBI:36002
name: cis-resveratrol
alt_id: CHEBI:237009
def: "A resveratrol that has formula C14H12O3." []
synonym: "(Z)-resveratrol" EXACT [ChEBI:]
synonym: "5-[(Z)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUKBXSAWLPMMSZ-UPHRSURJBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:7204499 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMNXCGMIMVLCRP-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13632 "KEGG COMPOUND"
xref: KEGG COMPOUND:72108-22-6 "CAS Registry Number"
xref: Beilstein:2581733 "Beilstein Registry Number"
xref: UM-BBD:c0779 "UM-BBD compID"
is_a: CHEBI:36027

[Term]
id: CHEBI:26801
name: styrylpyrone
is_a: CHEBI:26004

[Term]
id: CHEBI:47916
name: flavonoid
alt_id: CHEBI:13638
alt_id: CHEBI:24044
alt_id: CHEBI:5077
synonym: "flavonoids" EXACT [ChEBI:]
synonym: "Flavonoid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01579 "KEGG COMPOUND"
is_a: CHEBI:23232
is_a: CHEBI:26004

[Term]
id: CHEBI:50128
name: diflavonoid
synonym: "diflavonoid" EXACT [ChEBI:]
synonym: "diflavonoids" EXACT [ChEBI:]
is_a: CHEBI:47916

[Term]
id: CHEBI:2512
name: agathisflavone
alt_id: CHEBI:202687
def: "A diflavonoid that has formula C30H18O10." []
synonym: "6,8''-Biapigenin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BACLASYRJRZXMY-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10017 "KEGG COMPOUND"
xref: KEGG COMPOUND:28441-98-7 "CAS Registry Number"
xref: Beilstein:1415839 "Beilstein Registry Number"
xref: ChemIDplus:28441-98-7 "CAS Registry Number"
is_a: CHEBI:50128

[Term]
id: CHEBI:27741
name: 3'-hydroxyflavonoid
alt_id: CHEBI:19851
alt_id: CHEBI:13597
alt_id: CHEBI:1346
synonym: "3'-hydroxyflavonoids" EXACT [ChEBI:]
synonym: "3'-hydroxyflavonoid" EXACT [UniProt:]
synonym: "3'-Hydroxyflavonoid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02790 "KEGG COMPOUND"
is_a: CHEBI:47916

[Term]
id: CHEBI:28412
name: eriodictyol
alt_id: CHEBI:105235
alt_id: CHEBI:4832
alt_id: CHEBI:23945
alt_id: CHEBI:49606
def: "A 3'-hydroxyflavonoid that has formula C15H12O6." []
synonym: "(S)-2-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-4-benzopyrone" EXACT [ChemIDplus:]
synonym: "Eriodictiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBHXYTNGIZCORC-ZDUSSCGKBZ" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12140432 "LIPID MAPS instance"
xref: Beilstein:92358 "Beilstein Registry Number"
xref: ChemIDplus:552-58-9 "CAS Registry Number"
xref: LIPID MAPS:LMPK12140002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C05631 "KEGG COMPOUND"
xref: KEGG COMPOUND:552-58-9 "CAS Registry Number"
is_a: CHEBI:38742
is_a: CHEBI:27741

[Term]
id: CHEBI:17948
name: (+)-taxifolin
alt_id: CHEBI:42225
alt_id: CHEBI:15206
alt_id: CHEBI:23764
alt_id: CHEBI:9415
alt_id: CHEBI:105261
def: "A taxifolin that has formula C15H12O7." []
synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4-benzopyrone" EXACT [ChemIDplus:]
synonym: "(2R,3R)-dihydroquercetin" EXACT [ChemIDplus:]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydroquercetin" EXACT [KEGG COMPOUND:]
synonym: "trans-Dihydroquercetin" EXACT [KEGG COMPOUND:]
synonym: "(+)-Dihydroquercetin" EXACT [KEGG COMPOUND:]
synonym: "(+)-Taxifolin" EXACT [KEGG COMPOUND:]
synonym: "Taxifolin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXQWRCVTCMQVQX-LSDHHAIUBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:480-18-2 "CAS Registry Number"
xref: Beilstein:5299277 "Beilstein Registry Number"
xref: Beilstein:93548 "Beilstein Registry Number"
xref: MSDchem:DQH "MSDchem"
xref: KEGG COMPOUND:C01617 "KEGG COMPOUND"
xref: KEGG COMPOUND:480-18-2 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:41963
is_a: CHEBI:38747
is_a: CHEBI:27741


[Term]
id: CHEBI:9416
name: (+)-taxifolin 3-O-acetate
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: "Taxifolin 3-O-acetate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPWRSXJQDKRXOR-SJORKVTEBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:78834-97-6 "CAS Registry Number"
xref: KEGG COMPOUND:C09967 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17948

[Term]
id: CHEBI:15864
name: luteolin
alt_id: CHEBI:12082
alt_id: CHEBI:25086
alt_id: CHEBI:14536
alt_id: CHEBI:147209
alt_id: CHEBI:6578
def: "A 3'-hydroxyflavonoid that has formula C15H10O6." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone" EXACT [ChemIDplus:]
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luteolol" EXACT [ChemIDplus:]
synonym: "Luteolin" EXACT [KEGG COMPOUND:]
synonym: "3',4',5,7-Tetrahydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "5,7,3',4'-Tetrahydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQPNAANSBPBGFQ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12110006 "LIPID MAPS instance"
xref: ChemIDplus:491-70-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01514 "KEGG COMPOUND"
xref: KEGG COMPOUND:491-70-3 "CAS Registry Number"
is_a: CHEBI:27741

is_a: CHEBI:38684

[Term]
id: CHEBI:16514
name: 4',5,7-trihydroxy-3'-methoxyflavone
alt_id: CHEBI:2006
alt_id: CHEBI:459735
alt_id: CHEBI:20519
alt_id: CHEBI:12083
def: "A monomethoxyflavone that has formula C16H12O6." []
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3'-Methoxyapigenin" EXACT [ChemIDplus:]
synonym: "Chryseriol" EXACT [ChemIDplus:]
synonym: "Luteolin 3'-methyl ether" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone" EXACT [ChEBI:]
synonym: "5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one" EXACT [ChEBI:]
synonym: "Chrysoeriol" EXACT [KEGG COMPOUND:]
synonym: "5,7,4'-Trihydroxy-3'-methoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3'-O-Methylluteolin" EXACT [KEGG COMPOUND:]
synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCZVLDHREVKTSH-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:491-71-4 "CAS Registry Number"
xref: Beilstein:295004 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04293 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15864
is_a: CHEBI:27116

is_a: CHEBI:25401

[Term]
id: CHEBI:4630
name: diosmetin
alt_id: CHEBI:245542
def: "A monomethoxyflavone that has formula C16H12O6." []
synonym: "5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone" EXACT [ChemIDplus:]
synonym: "3',5,7-trihydroxy-4'-methoxyflavone" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBNGWHIJMBWFHU-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10038 "KEGG COMPOUND"
xref: KEGG COMPOUND:520-34-3 "CAS Registry Number"
xref: ChemIDplus:520-34-3 "CAS Registry Number"
is_a: CHEBI:25401
relationship: has_functional_parent CHEBI:15864
is_a: CHEBI:27116

[Term]
id: CHEBI:48024
name: 3'-hydroxyflavanones
synonym: "a 3'-hydroxyflavanone" EXACT [UniProt:]
is_a: CHEBI:27741
is_a: CHEBI:24697

[Term]
id: CHEBI:48022
name: 3'-hydroxyflavanone
alt_id: CHEBI:620696
def: "A 3'-hydroxyflavanone that has formula C15H12O3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVSPTYZZNUXJHN-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1288274 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVSPTYZZNUXJHN-HNNXBMFYBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1288275 "Beilstein Registry Number"
is_a: CHEBI:48022

[Term]
id: CHEBI:48025
name: 3',5'-dihydroxyflavanone
synonym: "3',5'-dihydroxyflavanones" EXACT [ChEBI:]
synonym: "a 3',5'-dihydroxyflavanone" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USQXPEWRYWRRJD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12140455 "LIPID MAPS instance"
xref: Beilstein:42327 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "Pentahydroxyflavanone" EXACT [KEGG COMPOUND:]
synonym: "C15H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USQXPEWRYWRRJD-LBPRGKRZBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5608587 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05911 "KEGG COMPOUND"
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" EXACT [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" EXACT [ChEBI:]
synonym: "C15H12O8" RELATED FORMULA [ChEBI:]
xref: Beilstein:4269977 "Beilstein Registry Number"
is_a: CHEBI:38744
is_a: CHEBI:48025
is_a: CHEBI:48039

[Term]
id: CHEBI:48027
name: (-)-dihydromyricetin
alt_id: CHEBI:448809
def: "A dihydromyricetin that has formula C15H12O8." []
synonym: "(2S,3S)-3,5,7,3',4',5'-hexahydroxyflavanone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJXSIXMJHKAJOD-CABCVRREBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6612734 "Beilstein Registry Number"
is_a: CHEBI:28917
relationship: is_enantiomer_of CHEBI:28429

[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" EXACT [ChEBI:]
synonym: "Ampeloptin" EXACT [ChemIDplus:]
synonym: "Dihydromyricetin" EXACT [KEGG COMPOUND:]
synonym: "(+)-Dihydromyricetin" EXACT [KEGG COMPOUND:]
synonym: "(+)-Ampelopsin" EXACT [KEGG COMPOUND:]
synonym: "Ampelopsin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJXSIXMJHKAJOD-LSDHHAIUBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27200-12-0 "CAS Registry Number"
xref: Beilstein:4331256 "Beilstein Registry Number"
xref: Beilstein:5303758 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02906 "KEGG COMPOUND"
xref: KEGG COMPOUND:27200-12-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18152
relationship: is_enantiomer_of CHEBI:48027
is_a: CHEBI:28917

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHPLPRUARZZBET-UONOGXRCBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03052 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16400
is_a: CHEBI:38744
is_a: CHEBI:48024

[Term]
id: CHEBI:22865
name: biflavonyl
is_a: CHEBI:47916

[Term]
id: CHEBI:24043
name: flavones
synonym: "a flavone" EXACT [UniProt:]
is_a: CHEBI:47916
is_a: CHEBI:23238

[Term]
id: CHEBI:24698
name: hydroxyflavone
synonym: "hydroxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24043

[Term]
id: CHEBI:38686
name: dihydroxyflavone
alt_id: CHEBI:25390
alt_id: CHEBI:23779
synonym: "dihydroxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:15335
name: 5,7-dihydroxy-4'-methoxyflavone
alt_id: CHEBI:490246
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: "4'-methoxy-5,7-dihydroxyflavone" EXACT [UniProt:]
synonym: "Acacetin" EXACT [KEGG COMPOUND:]
synonym: "4'-Methoxy-5,7-dihydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "5,7-Dihydroxy-4'-methoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "5,7-dihydroxy-4'-methoxyflavone" EXACT [ChEBI:]
synonym: "C16H12O5" RELATED FORMULA [ChEBI:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DANYIYRPLHHOCZ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01470 "KEGG COMPOUND"
xref: KEGG COMPOUND:480-44-4 "CAS Registry Number"
is_a: CHEBI:38686
relationship: has_functional_parent CHEBI:18388
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:222220
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" EXACT [KEGG COMPOUND:]
synonym: "C18H16O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(OC)c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPCRYSMUMBNTCK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04444 "KEGG COMPOUND"
is_a: CHEBI:38686
relationship: has_functional_parent CHEBI:16243
is_a: CHEBI:27124

[Term]
id: CHEBI:5059
name: ficine
is_a: CHEBI:38686
is_a: CHEBI:46775

[Term]
id: CHEBI:6011
name: isoficine
is_a: CHEBI:38686
is_a: CHEBI:46775

[Term]
id: CHEBI:114366
name: 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one
alt_id: CHEBI:47344
is_a: CHEBI:38686
is_a: CHEBI:48590
is_a: CHEBI:36683

[Term]
id: CHEBI:24561
name: hexahydroxyflavone
synonym: "hexahydroxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:16400
name: gossypetin
alt_id: CHEBI:38341
alt_id: CHEBI:519694
alt_id: CHEBI:19860
alt_id: CHEBI:1362
alt_id: CHEBI:11682
def: "A hexahydroxyflavone that has formula C15H10O8." []
synonym: "2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Equisporol" EXACT [ChEBI:]
synonym: "Articulatidin" EXACT [ChemIDplus:]
synonym: "3,3',4',5,7,8-Hexahydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3,3',4',5,7,8-hexahydroxyflavone" EXACT [UniProt:]
synonym: "C15H10O8" RELATED FORMULA [ChEBI:]
synonym: "C15H10O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)-c1oc2c(O)c(O)cc(O)c2c(=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRRAGUMVDQQZIY-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:332194 "Beilstein Registry Number"
xref: ChemIDplus:489-35-0 "CAS Registry Number"
xref: KEGG COMPOUND:C04109 "KEGG COMPOUND"

is_a: CHEBI:24561

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZASFHSAGASJGRN-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04527 "KEGG COMPOUND"
is_a: CHEBI:25883
relationship: has_functional_parent CHEBI:16400
relationship: is_conjugate_acid_of CHEBI:58544
is_a: CHEBI:25401

[Term]
id: CHEBI:18152
name: myricetin
alt_id: CHEBI:202920
alt_id: CHEBI:14636
alt_id: CHEBI:7053
def: "A hexahydroxyflavone that has formula C15H10O8." []
synonym: "Cannabiscetin" EXACT [ChemIDplus:]
synonym: "Myricetol" EXACT [ChemIDplus:]
synonym: "3,3',4',5,5',7-Hexahydroxyflavone" EXACT [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5,7,3',4',5'-Hexahydroxyflavone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKMDFBPHZNJCSN-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12110001 "LIPID MAPS instance"
xref: Beilstein:332331 "Beilstein Registry Number"
xref: ChemIDplus:529-44-2 "CAS Registry Number"
xref: KEGG COMPOUND:529-44-2 "CAS Registry Number"
xref: KEGG COMPOUND:C10107 "KEGG COMPOUND"
is_a: CHEBI:24561


[Term]
id: CHEBI:25883
name: pentahydroxyflavone
synonym: "pentahydroxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:16243
name: quercetin
alt_id: CHEBI:11704
alt_id: CHEBI:14991
alt_id: CHEBI:26472
alt_id: CHEBI:103666
alt_id: CHEBI:8696
alt_id: CHEBI:45280
def: "A pentahydroxyflavone that has formula C15H10O7." []
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" EXACT [KEGG COMPOUND:]
synonym: "3,5,7,3',4'-PENTAHYDROXYFLAVONE" EXACT [MSDchem:]
synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=REFJWTPEDVJJIY-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:317313 "Beilstein Registry Number"
xref: Gmelin:579210 "Gmelin Registry Number"
xref: LIPID MAPS:LMPK12110004 "LIPID MAPS instance"
xref: ChemIDplus:117-39-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00389 "KEGG COMPOUND"
xref: KEGG COMPOUND:117-39-5 "CAS Registry Number"
xref: MSDchem:QUE "MSDchem"
is_a: CHEBI:25883


[Term]
id: CHEBI:26482
name: quercetin sulfate
synonym: "quercetin sulfate" EXACT [ChEBI:]
synonym: "quercetin sulfates" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:16243
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)" EXACT [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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNAYVNOVGHZZLH-PKSOQXRJCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00616 "KEGG COMPOUND"
is_a: CHEBI:26482

[Term]
id: CHEBI:26481
name: quercetin bissulfate
synonym: "quercetin bissulfates" EXACT [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:14993
alt_id: CHEBI:26474
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)" EXACT [ChEBI:]
synonym: "Quercetin 3,3'-bissulfate" EXACT [KEGG COMPOUND:]
synonym: "quercetin 3,3'-bissulfate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVENNDDRCHLONB-ARKZRILECN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01155 "KEGG COMPOUND"
is_a: CHEBI:26481

[Term]
id: CHEBI:18030
name: quercetin 3,4'-bissulfate
alt_id: CHEBI:26476
alt_id: CHEBI:8700
alt_id: CHEBI:14994
def: "A quercetin bissulfate that has formula C15H10O13S2." []
synonym: "quercetin 3,4'-bis(hydrogen sulfate)" EXACT [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 [KEGG COMPOUND:]
synonym: "quercetin 3,4'-bissulfate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUUFJLJGMRBUTO-ARKZRILECA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01156 "KEGG COMPOUND"
is_a: CHEBI:26481

[Term]
id: CHEBI:26483
name: quercetin trissulfate
synonym: "quercetin trissulfate" EXACT [ChEBI:]
synonym: "quercetin trissulfates" EXACT [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 that has formula C15H10O16S3." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,22,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWSKELVNYRIPTL-OUPXVBTDCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03897 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,22,25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHGDJKUWKHBWFH-OUPXVBTDCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03898 "KEGG COMPOUND"
is_a: CHEBI:26483

[Term]
id: CHEBI:16860
name: 3',4',5,7-tetrahydroxy-3-methoxyflavone
alt_id: CHEBI:11669
alt_id: CHEBI:1319
alt_id: CHEBI:11849
alt_id: CHEBI:372535
alt_id: CHEBI:19822
def: "A tetrahydroxyflavone that has formula C16H12O7." []
synonym: "2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-O-Methylquercetin" EXACT [KEGG COMPOUND:]
synonym: "3-Methoxy-5,7,3',4'-tetrahydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3',4',5,7-Tetrahydroxy-3-methoxyflavone" EXACT [KEGG COMPOUND:]
synonym: "3-methoxy-5,7,3',4'-tetrahydroxyflavone" EXACT [ChEBI:]
synonym: "C16H12O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEPBGSIAWZTEJR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04443 "KEGG COMPOUND"
is_a: CHEBI:38684
relationship: has_functional_parent CHEBI:16243

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:373038
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" EXACT [KEGG COMPOUND:]
synonym: "C17H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUJAXSNNYBCFEE-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01265 "KEGG COMPOUND"
xref: KEGG COMPOUND:2068-02-2 "CAS Registry Number"
is_a: CHEBI:27116
relationship: has_functional_parent CHEBI:16243
is_a: CHEBI:23798

[Term]
id: CHEBI:2197
name: 6-hydroxyluteolin
alt_id: CHEBI:590586
alt_id: CHEBI:563460
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" EXACT [ChEBI:]
synonym: "3',4',5,6,7-Pentahydroxyflavone" EXACT [ChemIDplus:]
synonym: "5,6,7,3',4'-Pentahydroxyflavone" EXACT [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-" EXACT [ChemIDplus:]
synonym: "C15H10O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)-c1cc(=O)c2c(O)c(O)c(O)cc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYAKIUWQLHRZGK-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18003-33-3 "CAS Registry Number"
xref: KEGG COMPOUND:C10072 "KEGG COMPOUND"
xref: ChemIDplus:18003-33-3 "CAS Registry Number"
is_a: CHEBI:25883

[Term]
id: CHEBI:5837
name: hypolaetin
def: "A pentahydroxyflavone that has formula C15H10O7." []
synonym: "8-Hydroxyluteolin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASOIXDIITRKTOX-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10078 "KEGG COMPOUND"
xref: KEGG COMPOUND:27696-41-9 "CAS Registry Number"
xref: Beilstein:317464 "Beilstein Registry Number"
is_a: CHEBI:25883

[Term]
id: CHEBI:27673
name: 8-hydroxykaempferol
alt_id: CHEBI:20809
alt_id: CHEBI:2322
relationship: has_functional_parent CHEBI:28499
is_a: CHEBI:25883

[Term]
id: CHEBI:28713
name: 6-hydroxykaempferol
alt_id: CHEBI:20729
alt_id: CHEBI:2193
is_a: CHEBI:25883
relationship: has_functional_parent CHEBI:28499

[Term]
id: CHEBI:38684
name: tetrahydroxyflavone
alt_id: CHEBI:27117
alt_id: CHEBI:26924
synonym: "tetrahydroxyflavones" EXACT [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:11668
alt_id: CHEBI:1318
alt_id: CHEBI:589716
alt_id: CHEBI:583907
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGWGXVOAFMLMJZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04581 "KEGG COMPOUND"
is_a: CHEBI:38684
is_a: CHEBI:23798

[Term]
id: CHEBI:18215
name: syringetin
alt_id: CHEBI:584731
alt_id: CHEBI:584886
alt_id: CHEBI:9378
alt_id: CHEBI:15144
alt_id: CHEBI:604238
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" EXACT [KEGG COMPOUND:]
synonym: "3',5'-O-Dimethylmyricetin" EXACT [KEGG COMPOUND:]
synonym: "C17H14O8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZMAPBJVXOGOFT-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11620 "KEGG COMPOUND"
is_a: CHEBI:38684
is_a: CHEBI:23798
relationship: is_conjugate_acid_of CHEBI:58412

[Term]
id: CHEBI:28499
name: kaempferol
alt_id: CHEBI:24944
alt_id: CHEBI:43598
alt_id: CHEBI:146884
alt_id: CHEBI:6100
def: "A flavonol that has formula C15H10O6." []
synonym: "campherol" EXACT [ChemIDplus:]
synonym: "3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,7,4'-trihydroxyflavonol" EXACT [ChemIDplus:]
synonym: "Kaempferol" EXACT [ChEBI:]
synonym: "Kaempferol" EXACT [KEGG COMPOUND:]
synonym: "Swartziol" EXACT [KEGG COMPOUND:]
synonym: "Nimbecetin" EXACT [KEGG COMPOUND:]
synonym: "Robigenin" EXACT [KEGG COMPOUND:]
synonym: "Kaempherol" EXACT [KEGG COMPOUND:]
synonym: "Rhamnolutin" EXACT [KEGG COMPOUND:]
synonym: "C.I. 75640" EXACT [KEGG COMPOUND:]
synonym: "Populnetin" EXACT [KEGG COMPOUND:]
synonym: "Indigo yellow" EXACT [KEGG COMPOUND:]
synonym: "3,4',5,7-Tetrahydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol" EXACT [KEGG COMPOUND:]
synonym: "Rhamnolutein" EXACT [KEGG COMPOUND:]
synonym: "Kempferol" EXACT [KEGG COMPOUND:]
synonym: "Pelargidenolon" EXACT [KEGG COMPOUND:]
synonym: "Trifolitin" EXACT [KEGG COMPOUND:]
synonym: "C15H10O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYRMWMYZSQPJKC-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:304401 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK12110003 "LIPID MAPS instance"
xref: ChemIDplus:520-18-3 "CAS Registry Number"
xref: MSDchem:KMP "MSDchem"
xref: KEGG COMPOUND:520-18-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05903 "KEGG COMPOUND"
is_a: CHEBI:28802
relationship: is_conjugate_acid_of CHEBI:58573
is_a: CHEBI:38684

[Term]
id: CHEBI:15401
name: (+)-dihydrokaempferol
alt_id: CHEBI:23748
alt_id: CHEBI:4567
alt_id: CHEBI:10761
alt_id: CHEBI:14152
alt_id: CHEBI:105240
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" EXACT [ChEBI:]
synonym: "(+)-Aromadendrin" EXACT [KEGG COMPOUND:]
synonym: "(+)-Dihydrokaempferol" EXACT [KEGG COMPOUND:]
synonym: "Dihydrokaempferol" EXACT [KEGG COMPOUND:]
synonym: "Aromadendrin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PADQINQHPQKXNL-LSDHHAIUBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:480-20-6 "CAS Registry Number"
xref: KEGG COMPOUND:480-20-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00974 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28499
is_a: CHEBI:38742
relationship: is_conjugate_acid_of CHEBI:57294

[Term]
id: CHEBI:6099
name: kaempferide
alt_id: CHEBI:159677
def: "A monomethoxyflavone that has formula C16H12O6." []
synonym: "3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kaempferol 4'-methyl ether" EXACT [KEGG COMPOUND:]
synonym: "Kaempferide" EXACT [KEGG COMPOUND:]
synonym: "C16H12O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQFSKOYWJBQGKQ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:491-54-3 "CAS Registry Number"
xref: KEGG COMPOUND:C10098 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28499
is_a: CHEBI:27116
is_a: CHEBI:25401


[Term]
id: CHEBI:42567
name: fisetin
alt_id: CHEBI:42562
alt_id: CHEBI:142756
alt_id: CHEBI:5064
def: "A tetrahydroxyflavone that has formula C15H10O6." []
synonym: "5-Desoxyquercetin" EXACT [ChemIDplus:]
synonym: "7,3',4'-Trihydroxyflavonol" EXACT [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" EXACT [ChemIDplus:]
synonym: "3,3',4',7-Tetrahydroxyflavone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHEFDIBZLJXQHF-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:528-48-3 "CAS Registry Number"
xref: KEGG COMPOUND:C10041 "KEGG COMPOUND"
xref: KEGG COMPOUND:528-48-3 "CAS Registry Number"
xref: Beilstein:292829 "Beilstein Registry Number"
is_a: CHEBI:38684

[Term]
id: CHEBI:5202
name: fustin
def: "A tetrahydroxyflavanone that has formula C15H12O6." []
synonym: "3,3',4',7-tetrahydroxyflavanone" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNUPUYFWZXZMIE-HUUCEWRRBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20725-03-5 "CAS Registry Number"
xref: KEGG COMPOUND:20725-03-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01378 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:42567
is_a: CHEBI:38742

[Term]
id: CHEBI:27116
name: trihydroxyflavone
synonym: "trihydroxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:18388
name: apigenin
alt_id: CHEBI:22588
alt_id: CHEBI:12084
alt_id: CHEBI:2768
alt_id: CHEBI:101564
def: "A trihydroxyflavone that has formula C15H10O5." []
synonym: "2-(p-hydroxyphenyl)-5,7-dihydroxychromone" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4',5,7-Trihydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "Apigenin" EXACT [KEGG COMPOUND:]
synonym: "5,7,4'-Trihydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZNIFHPLKGYRTM-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:262620 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK12110005 "LIPID MAPS instance"
xref: ChemIDplus:520-36-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01477 "KEGG COMPOUND"
xref: KEGG COMPOUND:520-36-5 "CAS Registry Number"
is_a: CHEBI:27116
relationship: is_conjugate_acid_of CHEBI:58470

[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
alt_id: CHEBI:589713
alt_id: CHEBI:583906
alt_id: CHEBI:584552
alt_id: CHEBI:561600
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYWLLSQTJBXAPV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04552 "KEGG COMPOUND"
is_a: CHEBI:27116
is_a: CHEBI:27124

[Term]
id: CHEBI:5262
name: galangin
alt_id: CHEBI:219522
def: "A trihydroxyflavone that has formula C15H10O5." []
synonym: "norizalpinin" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "3,5,7-triOH-flavone" EXACT [IUPHAR:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCCRNZQBSJXYJD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10044 "KEGG COMPOUND"
xref: Beilstein:272179 "Beilstein Registry Number"
xref: KEGG COMPOUND:548-83-4 "CAS Registry Number"
xref: ChemIDplus:548-83-4 "CAS Registry Number"
is_a: CHEBI:27116

[Term]
id: CHEBI:496992
name: 2-(3,4-dihydroxyphenyl)-8-(1,1-dioxidoisothiazolidin-2-yl)-3-hydroxy-6-methyl-4H-chromen-4-one
alt_id: CHEBI:39836
is_a: CHEBI:27116
is_a: CHEBI:35622
is_a: CHEBI:35358

[Term]
id: CHEBI:2979
name: 5,6,7-trihydroxyflavone
alt_id: CHEBI:103665
def: "A trihydroxyflavone that has formula C15H10O5." []
synonym: "5,6,7-Trihydroxyflavone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXNFHKRTJBSTCS-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:491-67-8 "CAS Registry Number"
xref: KEGG COMPOUND:491-67-8 "CAS Registry Number"
xref: Beilstein:272683 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10023 "KEGG COMPOUND"
is_a: CHEBI:27116

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTMNGQCCCWTUQH-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1406179 "Beilstein Registry Number"
xref: ChemIDplus:15835-74-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09982 "KEGG COMPOUND"
xref: KEGG COMPOUND:15835-74-2 "CAS Registry Number"
is_a: CHEBI:27116
is_a: CHEBI:27124

[Term]
id: CHEBI:37840
name: hydroxyflavone sulfate
synonym: "hydroxyflavone sulfates" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:24698
is_a: CHEBI:37839

[Term]
id: CHEBI:38687
name: monohydroxyflavone
synonym: "monohydroxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24698

[Term]
id: CHEBI:5078
name: flavonol
alt_id: CHEBI:186618
def: "A monohydroxyflavone that has formula C15H10O3." []
synonym: "3-Hydroxyflavone" EXACT [KEGG COMPOUND:]
synonym: "flavon-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxy-2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-2-phenylchromone" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxy-2-phenyl-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "Flavonol" EXACT [KEGG COMPOUND:]
synonym: "C15H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(oc2ccccc2c1=O)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVQAJTFOCKOKIN-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:454998 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01495 "KEGG COMPOUND"
xref: KEGG COMPOUND:577-85-5 "CAS Registry Number"
xref: ChemIDplus:577-85-5 "CAS Registry Number"
xref: Beilstein:15789 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:577-85-5 "CAS Registry Number"
is_a: CHEBI:38687
is_a: CHEBI:28802

[Term]
id: CHEBI:25241
name: methoxyflavone
synonym: "methoxyflavones" EXACT [ChEBI:]
is_a: CHEBI:24043

[Term]
id: CHEBI:23798
name: dimethoxyflavone
synonym: "dimethoxyflavones" EXACT [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:25401
name: monomethoxyflavone
synonym: "monomethoxyflavone" EXACT [ChEBI:]
synonym: "monomethoxyflavones" EXACT [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:27124
name: trimethoxyflavone
synonym: "trimethoxyflavones" EXACT [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:2980
name: 5,6,7-trimethoxyflavone
alt_id: CHEBI:405257
def: "A trimethoxyflavone that has formula C18H16O5." []
synonym: "Baicalein 5,6,7-trimethyl ether" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJNJAUYFFFOFBW-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:973-67-1 "CAS Registry Number"
xref: Beilstein:300583 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10024 "KEGG COMPOUND"
is_a: CHEBI:27124

[Term]
id: CHEBI:38724
name: pentamethoxyflavone
synonym: "pentamethoxyflavones" EXACT [ChEBI:]
is_a: CHEBI:25241

[Term]
id: CHEBI:9400
name: tangeretin
alt_id: CHEBI:221732
def: "A pentamethoxyflavone that has formula C20H20O7." []
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" EXACT [KEGG COMPOUND:]
synonym: "4',5,6,7,8-pentamethoxyflavone" EXACT [ChemIDplus:]
synonym: "C20H20O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULSUXBXHSYSGDT-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10190 "KEGG COMPOUND"
xref: ChemIDplus:481-53-8 "CAS Registry Number"
xref: Beilstein:351695 "Beilstein Registry Number"
xref: KEGG COMPOUND:481-53-8 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:38724

[Term]
id: CHEBI:42491
name: flavone
alt_id: CHEBI:42486
alt_id: CHEBI:5076
alt_id: CHEBI:118145
def: "A flavone that has formula C15H10O2." []
synonym: "2-PHENYL-4H-CHROMEN-4-ONE" EXACT [MSDchem:]
synonym: "2-phenyl-4H-benzopyran-4-one" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenylchromone" EXACT [NIST Chemistry WebBook:]
synonym: "Flavon" EXACT [ChEBI:]
synonym: "2-phenyl-gamma-benzopyrone" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenyl-4H-1-benzopyran-4-one" EXACT [NIST Chemistry WebBook:]
synonym: "Flavone" EXACT [KEGG COMPOUND:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1cc(oc2ccccc12)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:FLN "MSDchem"
xref: KEGG COMPOUND:C10043 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:525-82-6 "CAS Registry Number"
xref: Gmelin:1224858 "Gmelin Registry Number"
xref: KEGG COMPOUND:525-82-6 "CAS Registry Number"
xref: ChemIDplus:525-82-6 "CAS Registry Number"
xref: Beilstein:157598 "Beilstein Registry Number"
is_a: CHEBI:24043

[Term]
id: CHEBI:28802
name: flavonols
alt_id: CHEBI:24052
alt_id: CHEBI:13639
def: "Flavonol and its substitution derivatives." []
synonym: "a flavonol" EXACT [UniProt:]
synonym: "C15H5O3R5" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(oc2cc([*])cc([*])c2c1=O)-c1cc([*])c([*])c([*])c1" EXACT SMILES [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:58588
is_a: CHEBI:47916

[Term]
id: CHEBI:52267
name: 7-O-hydroxy-flavonol
synonym: "7-O-hydroxy-flavonols" EXACT [ChEBI:]
synonym: "a 7-O-hydroxy-flavonol" EXACT [UniProt:]
synonym: "C15H6O4R4" RELATED FORMULA [SUBMITTER:]
synonym: "Oc1cc([*])c2c(c1)oc(-c1cc([*])c([*])c([*])c1)c(O)c2=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:28802

[Term]
id: CHEBI:36095
name: flavonoid fundamental parent
synonym: "flavonoid fundamental parents" EXACT [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: "flavylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-phenylchromenylium" EXACT [IUPAC:]
synonym: "C15H11O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc2ccccc2[o+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWKFECICNXDNOQ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1426787 "Beilstein Registry Number"
is_a: CHEBI:36095
relationship: has_parent_hydride CHEBI:36114

[Term]
id: CHEBI:23403
name: coumarins
relationship: has_role CHEBI:26619
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:415767
alt_id: CHEBI:20789
alt_id: CHEBI:2263
def: "A coumarin that has formula C11H10O3." []
synonym: "7-ethoxy-2H-1-benzopyran-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "Ethylumbelliferone" EXACT [NIST Chemistry WebBook:]
synonym: "herniarin" RELATED [ChEBI:]
synonym: "7-Ethoxycoumarin" EXACT [KEGG COMPOUND:]
synonym: "C11H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc2ccc(=O)oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIFAQMGORKPVDH-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:31005-02-4 "CAS Registry Number"
xref: ChemIDplus:31005-02-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11052 "KEGG COMPOUND"
xref: KEGG COMPOUND:31005-02-4 "CAS Registry Number"
is_a: CHEBI:23403

[Term]
id: CHEBI:28794
name: coumarin
alt_id: CHEBI:23402
alt_id: CHEBI:3906
alt_id: CHEBI:41552
alt_id: CHEBI:101256
def: "A coumarin that has formula C9H6O2." []
synonym: "2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2H-benzo[b]pyran-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "o-hydroxycinnamic acid delta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "Cumarin" EXACT [KEGG COMPOUND:]
synonym: "Benzo-a-pyrone" EXACT [KEGG COMPOUND:]
synonym: "cis-o-Coumarinic acid lactone" EXACT [KEGG COMPOUND:]
synonym: "2H-1-Benzopyran-2-one" EXACT [KEGG COMPOUND:]
synonym: "o-Hydroxycinnamic acid lactone" EXACT [KEGG COMPOUND:]
synonym: "2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone" EXACT [KEGG COMPOUND:]
synonym: "Rattex" EXACT [KEGG COMPOUND:]
synonym: "5,6-Benzo-2-pyrone" EXACT [KEGG COMPOUND:]
synonym: "Coumarine" EXACT [KEGG COMPOUND:]
synonym: "Tonka bean camphor" EXACT [KEGG COMPOUND:]
synonym: "1,2-Benzopyrone" EXACT [KEGG COMPOUND:]
synonym: "Coumarinic anhydride" EXACT [KEGG COMPOUND:]
synonym: "C9H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1ccc2ccccc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYGHJZDHTFUPRJ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91-64-5 "CAS Registry Number"
xref: Beilstein:383644 "Beilstein Registry Number"
xref: CiteXplore:8735869 "PubMed citation"
xref: Gmelin:165222 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:91-64-5 "CAS Registry Number"
xref: KEGG COMPOUND:91-64-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05851 "KEGG COMPOUND"
is_a: CHEBI:23403

[Term]
id: CHEBI:16151
name: 3,4-dihydrocoumarin
alt_id: CHEBI:243067
alt_id: CHEBI:4560
alt_id: CHEBI:23737
alt_id: CHEBI:14147
def: "A chromanone that has formula C9H8O2." []
synonym: "chroman-2-one" EXACT [IUPAC:]
synonym: "o-hydroxydihydrocinnamic acid lactone" EXACT [ChemIDplus:]
synonym: "2-hydroxydihydrocinnamic acid lactone" EXACT [ChemIDplus:]
synonym: "oxochroman" EXACT [ChemIDplus:]
synonym: "3,4-dihydro-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-benzodihydropyrone" EXACT [ChemIDplus:]
synonym: "2-chromanone" EXACT [ChemIDplus:]
synonym: "melilotin" EXACT [ChemIDplus:]
synonym: "o-hydroxyhydrocinnamic acid delta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "hydrocoumarin" EXACT [ChemIDplus:]
synonym: "melilotic acid lactone" EXACT [ChemIDplus:]
synonym: "melilotic lactone" EXACT [ChemIDplus:]
synonym: "melilotol" EXACT [ChemIDplus:]
synonym: "3,4-dihydro-2H-chromen-2-one" EXACT [ChEBI:]
synonym: "3,4-Dihydrocoumarin" EXACT [KEGG COMPOUND:]
synonym: "Dihydrocoumarin" EXACT [KEGG COMPOUND:]
synonym: "3,4-dihydrocoumarin" EXACT [ChEBI:]
synonym: "3,4-dihydrocoumarin" EXACT [UniProt:]
synonym: "C9H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCc2ccccc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMUXSMXIQBNMGZ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4584 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:119-84-6 "CAS Registry Number"
xref: Gmelin:874678 "Gmelin Registry Number"
xref: KEGG COMPOUND:119-84-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02274 "KEGG COMPOUND"
xref: ChemIDplus:119-84-6 "CAS Registry Number"
xref: UM-BBD:c0397 "UM-BBD compID"
is_a: CHEBI:38763
relationship: has_functional_parent CHEBI:28794

[Term]
id: CHEBI:24128
name: furanocoumarin
synonym: "furanocoumarins" EXACT [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
alt_id: CHEBI:502531
def: "A psoralen that has formula C14H12O3." []
synonym: "2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxy-beta,2,7-trimethyl-5-benzofuranacrylic acid, delta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "Trimethylpsoralen" EXACT [ChemIDplus:]
synonym: "2',4,8-Trimethylpsoralen" EXACT [NIST Chemistry WebBook:]
synonym: "4,5',8-Trimethylpsoralen" EXACT [ChemIDplus:]
synonym: "4,8,5'-Trimethylpsoralen" EXACT [KEGG COMPOUND:]
synonym: "Trioxysalen" EXACT [KEGG COMPOUND:]
synonym: "Trioxsalen" EXACT [KEGG COMPOUND:]
synonym: "C14H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMHHVULEAZTJMA-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3902-71-4 "CAS Registry Number"
xref: Beilstein:221723 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3902-71-4 "CAS Registry Number"
xref: KEGG COMPOUND:C09314 "KEGG COMPOUND"
xref: KEGG COMPOUND:3902-71-4 "CAS Registry Number"
relationship: has_role CHEBI:47868
is_a: CHEBI:26369

[Term]
id: CHEBI:28853
name: isopimpinellin
alt_id: CHEBI:333854
alt_id: CHEBI:6040
alt_id: CHEBI:23815
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" EXACT [ChemIDplus:]
synonym: "5,8-Dimethoxypsoralene" EXACT [ChemIDplus:]
synonym: "Isopimpinellin" EXACT [KEGG COMPOUND:]
synonym: "C13H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2ccoc2c(OC)c2oc(=O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFMAXQKDIGCMTL-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:262337 "Beilstein Registry Number"
xref: KEGG COMPOUND:482-27-9 "CAS Registry Number"
is_a: CHEBI:26369

[Term]
id: CHEBI:27616
name: psoralen
alt_id: CHEBI:378534
alt_id: CHEBI:8615
alt_id: CHEBI:26368
def: "A psoralen that has formula C11H6O3." []
synonym: "7H-furo[3,2-g][1]benzopyran-7-one" EXACT [NIST Chemistry WebBook:]
synonym: "7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "psoralene" EXACT [ChEBI:]
synonym: "furo[4',5':6,7]coumarin" EXACT [NIST Chemistry WebBook:]
synonym: "furocoumarin" EXACT [ChemIDplus:]
synonym: "3-(6-hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "6-hydroxy-5-benzofuranacrylic acid delta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "furo[2',3':7,6]coumarin" EXACT [NIST Chemistry WebBook:]
synonym: "6,7-furanocoumarin" EXACT [NIST Chemistry WebBook:]
synonym: "Ficusin" EXACT [KEGG COMPOUND:]
synonym: "Psoralen" EXACT [KEGG COMPOUND:]
synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1ccc2cc3ccoc3cc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCCUUQDIBDJBTK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66-97-7 "CAS Registry Number"
xref: Beilstein:152784 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09305 "KEGG COMPOUND"
xref: KEGG COMPOUND:66-97-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:66-97-7 "CAS Registry Number"
is_a: CHEBI:26369

[Term]
id: CHEBI:18293
name: 5-methoxypsoralen
alt_id: CHEBI:131196
alt_id: CHEBI:12142
alt_id: CHEBI:3067
alt_id: CHEBI:12714
alt_id: CHEBI:20599
alt_id: CHEBI:21959
alt_id: CHEBI:2087
def: "A 5-methoxyfurocoumarin that has formula C12H8O4." []
synonym: "Heraclin" EXACT [ChemIDplus:]
synonym: "5-methoxypsoralene" EXACT [ChEBI:]
synonym: "4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" EXACT [NIST Chemistry WebBook:]
synonym: "Majudin" EXACT [ChemIDplus:]
synonym: "Bergaptene" EXACT [ChemIDplus:]
synonym: "4-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-Methylbergaptol" EXACT [KEGG COMPOUND:]
synonym: "5-Methoxypsoralen" EXACT [KEGG COMPOUND:]
synonym: "Bergapten" EXACT [KEGG COMPOUND:]
synonym: "bergapten" EXACT [UniProt:]
synonym: "5-Methoxyfuranocoumarin" EXACT [KEGG COMPOUND:]
synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2ccoc2cc2oc(=O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGEBZHIAGXMEMV-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:484-20-8 "CAS Registry Number"
xref: KEGG COMPOUND:484-20-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01557 "KEGG COMPOUND"
xref: ChemIDplus:484-20-8 "CAS Registry Number"
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:492064
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" EXACT [KEGG COMPOUND:]
synonym: "Bergaptol" EXACT [KEGG COMPOUND:]
synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c2ccoc2cc2oc(=O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GIJHDGJRTUSBJR-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:486-60-2 "CAS Registry Number"
xref: KEGG COMPOUND:486-60-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00758 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWYSBEAFFPBAQU-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:200868 "Beilstein Registry Number"
xref: Beilstein:85846 "Beilstein Registry Number"
is_a: CHEBI:26369

[Term]
id: CHEBI:6695
name: (+)-marmesin
alt_id: CHEBI:605058
alt_id: CHEBI:606099
alt_id: CHEBI:565568
def: "A marmesin that has formula C14H14O4." []
synonym: "S-(+)-marmesin" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" EXACT [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: "(+)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7H-furo[3,2-g][1]benzopyran-7-one" EXACT [NIST Chemistry WebBook:]
synonym: "Marmesin" EXACT [KEGG COMPOUND:]
synonym: "(S)-marmesin" EXACT [ChemIDplus:]
synonym: "C14H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(Cc2cc3ccc(=O)oc3cc2O1)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWYSBEAFFPBAQU-LBPRGKRZBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13849-08-6 "CAS Registry Number"
xref: KEGG COMPOUND:13849-08-6 "CAS Registry Number"
xref: Beilstein:85844 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09276 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:13849-08-6 "CAS Registry Number"
is_a: CHEBI:49080
relationship: is_enantiomer_of CHEBI:49083

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWYSBEAFFPBAQU-GFCCVEGCBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:495-32-9 "CAS Registry Number"
xref: Beilstein:85845 "Beilstein Registry Number"
is_a: CHEBI:49080
relationship: is_enantiomer_of CHEBI:6695

[Term]
id: CHEBI:50100
name: 3-(ethoxycarbonyl)psoralen
def: "A psoralen that has formula C14H10O5." []
synonym: "3-Carbethoxypsoralen" EXACT [ChemIDplus:]
synonym: "ethyl 7-oxo-7H-furo[3,2-g]chromene-6-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Ethoxycarbonylpsoralen" EXACT [ChemIDplus:]
synonym: "3-CPs" EXACT [ChemIDplus:]
synonym: "Ethyl 3-psoralencarboxylate" EXACT [ChemIDplus:]
synonym: "C14H10O5" RELATED FORMULA [ChemIDplus:]
synonym: "CCOC(=O)c1cc2cc3ccoc3cc2oc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFQAMEDTKHNQTP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:278285 "Beilstein Registry Number"
xref: ChemIDplus:20073-24-9 "CAS Registry Number"
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-Hydroxyxanthotoxin" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxy-8-methoxypsoralen" EXACT [ChEBI:]
synonym: "C12H8O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2occc2c(O)c2ccc(=O)oc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPFCGZWOHNGDSP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:226874 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02951 "KEGG COMPOUND"
is_a: CHEBI:26369

[Term]
id: CHEBI:18358
name: methoxsalen
alt_id: CHEBI:10068
alt_id: CHEBI:21960
alt_id: CHEBI:101063
alt_id: CHEBI:12268
alt_id: CHEBI:27330
alt_id: CHEBI:12715
alt_id: CHEBI:40342
alt_id: CHEBI:27331
def: "A furanocoumarin that has formula C12H8O4." []
synonym: "9-methoxy-7H-furo[3,2-g]chromen-7-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-methoxypsoralen" EXACT [ChemIDplus:]
synonym: "6-hydroxy-7-methoxy-5-benzofuranacrylic acid delta-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "Ultra Mop" EXACT BRAND_NAME [DrugBank:]
synonym: "Oxsoralen" EXACT BRAND_NAME [DrugBank:]
synonym: "Uvadex" EXACT BRAND_NAME [DrugBank:]
synonym: "8-methoxy-[furano-3'.2':6.7-coumarin]" EXACT [ChemIDplus:]
synonym: "8-methoxy-4',5':6,7-furocoumarin" EXACT [NIST Chemistry WebBook:]
synonym: "Meladinine" EXACT BRAND_NAME [DrugBank:]
synonym: "8-MP" EXACT [NIST Chemistry WebBook:]
synonym: "Meloxine" EXACT BRAND_NAME [ChemIDplus:]
synonym: "8-methoxy-2',3',6,7-furocoumarin" EXACT [ChemIDplus:]
synonym: "9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one" EXACT [NIST Chemistry WebBook:]
synonym: "Xanthotoxin" EXACT [KEGG COMPOUND:]
synonym: "Methoxsalen" EXACT [KEGG COMPOUND:]
synonym: "8-Methoxyfuranocoumarin" EXACT [KEGG COMPOUND:]
synonym: "O-methylxanthotoxol" EXACT [ChEBI:]
synonym: "xanthotoxin" EXACT [UniProt:]
synonym: "METHOXSALEN" EXACT [MSDchem:]
synonym: "C12H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1c2OC(=O)C=Cc2cc3ccoc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXKHYNVANLEOEG-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00139 "KEGG DRUG"
xref: Beilstein:196453 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:298-81-7 "CAS Registry Number"
xref: DrugBank:DB00553 "DrugBank"
xref: Patent:US2889337 "Patent"
xref: KEGG COMPOUND:C01864 "KEGG COMPOUND"
xref: KEGG COMPOUND:298-81-7 "CAS Registry Number"
xref: ChemIDplus:298-81-7 "CAS Registry Number"
xref: MSDchem:8MO "MSDchem"
is_a: CHEBI:24128
relationship: has_role CHEBI:50177
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:47868
relationship: has_role CHEBI:50684

[Term]
id: CHEBI:28928
name: angelicin
alt_id: CHEBI:24918
alt_id: CHEBI:181551
alt_id: CHEBI:2717
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" EXACT [KEGG COMPOUND:]
synonym: "C11H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1ccc2ccc3occc3c2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDROKJSWHURZGO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:153970 "Beilstein Registry Number"
xref: ChemIDplus:523-50-2 "CAS Registry Number"
xref: KEGG COMPOUND:523-50-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09060 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "8-hydroxyfurocoumarins" EXACT [ChEBI:]
synonym: "an 8-hydroxyfurocoumarin" EXACT [IUBMB:]
synonym: "8-hydroxyfuranocoumarins" EXACT [ChEBI:]
synonym: "C11HO4R5" RELATED FORMULA [ChEBI:]
synonym: "Oc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" EXACT SMILES [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:15709
name: xanthotoxol
alt_id: CHEBI:15325
alt_id: CHEBI:10069
alt_id: CHEBI:306131
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" EXACT [KEGG COMPOUND:]
synonym: "Xanthotoxol" EXACT [KEGG COMPOUND:]
synonym: "C11H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c2occc2cc2ccc(=O)oc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWVYQQGERKEAHW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00841 "KEGG COMPOUND"
xref: KEGG COMPOUND:2009-24-7 "CAS Registry Number"
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" EXACT [SUBMITTER:]
synonym: "8-methoxyfuranocoumarin" EXACT [ChEBI:]
synonym: "8-methoxyfuranocoumarins" EXACT [ChEBI:]
synonym: "an 8-methoxyfurocoumarin" EXACT [SUBMITTER:]
synonym: "C12H3O4R5" RELATED FORMULA [ChEBI:]
synonym: "COc1c2oc([*])c([*])c2c([*])c2c([*])c([*])c(=O)oc12" EXACT 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" EXACT [SUBMITTER:]
synonym: "5-hydroxyfurocoumarins" EXACT [SUBMITTER:]
synonym: "5-hydroxyfuranocoumarins" EXACT [SUBMITTER:]
synonym: "an 5-hydroxyfurocoumarin" EXACT [SUBMITTER:]
synonym: "C11HO4R5" RELATED FORMULA [SUBMITTER:]
synonym: "Oc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" EXACT 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" EXACT [SUBMITTER:]
synonym: "5-methoxyfurocoumarins" EXACT [SUBMITTER:]
synonym: "an 5-methoxyfurocoumarin" EXACT [SUBMITTER:]
synonym: "5-methoxyfuranocoumarin" EXACT [SUBMITTER:]
synonym: "C12H3O4R5" RELATED FORMULA [SUBMITTER:]
synonym: "COc1c2c([*])c([*])oc2c([*])c2oc(=O)c([*])c([*])c12" EXACT SMILES [ChEBI:]
is_a: CHEBI:24128

[Term]
id: CHEBI:37912
name: hydroxycoumarin
alt_id: CHEBI:24692
alt_id: CHEBI:24691
synonym: "hydroxycoumarins" EXACT [ChEBI:]
is_a: CHEBI:23403

[Term]
id: CHEBI:17313
name: 7,8-dihydroxycoumarin
alt_id: CHEBI:12246
alt_id: CHEBI:490097
alt_id: CHEBI:20770
alt_id: CHEBI:2252
def: "A hydroxycoumarin that has formula C9H6O4." []
synonym: "7,8-Dihydroxy-2H-1-benzopyran-2-one" EXACT [ChemIDplus:]
synonym: "7,8-dihydroxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Daphnetol" EXACT [ChemIDplus:]
synonym: "7,8-Dihydroxycoumarin" EXACT [KEGG COMPOUND:]
synonym: "Daphnetin" EXACT [KEGG COMPOUND:]
synonym: "C9H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccc(=O)oc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATEFPOUAMCWAQS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03093 "KEGG COMPOUND"
xref: KEGG COMPOUND:486-35-1 "CAS Registry Number"
is_a: CHEBI:37912

[Term]
id: CHEBI:27510
name: umbelliferone
alt_id: CHEBI:27187
alt_id: CHEBI:9858
alt_id: CHEBI:178197
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" EXACT [NIST Chemistry WebBook:]
synonym: "skimmetin" EXACT [ChemIDplus:]
synonym: "beta-umbelliferone" EXACT [NIST Chemistry WebBook:]
synonym: "hydrangin" EXACT [ChemIDplus:]
synonym: "Umbelliferone" EXACT [KEGG COMPOUND:]
synonym: "7-Hydroxycoumarin" EXACT [KEGG COMPOUND:]
synonym: "C9H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccc(=O)oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORHBXUUXSCNDEV-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:93-35-6 "CAS Registry Number"
xref: Beilstein:127683 "Beilstein Registry Number"
xref: Gmelin:1220112 "Gmelin Registry Number"
xref: ChemIDplus:93-35-6 "CAS Registry Number"
xref: KEGG COMPOUND:C09315 "KEGG COMPOUND"
xref: KEGG COMPOUND:93-35-6 "CAS Registry Number"
is_a: CHEBI:37912
relationship: has_role CHEBI:39442

[Term]
id: CHEBI:1905
name: 4-methylumbelliferone sulfate
relationship: has_functional_parent CHEBI:27510
is_a: CHEBI:37839

[Term]
id: CHEBI:17224
name: 4-methylumbelliferone
alt_id: CHEBI:12030
alt_id: CHEBI:110550
alt_id: CHEBI:20452
alt_id: CHEBI:1903
def: "An umbelliferone derivative having a 4-methyl substituent" []
synonym: "7-Hydroxy-4-methyl-2H-1-benzopyran-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "hymecromonum" EXACT INN [ChemIDplus:]
synonym: "himecromona" EXACT INN [ChemIDplus:]
synonym: "7-Hydroxy-4-methyl-2-oxo-2H-1-benzopyran" EXACT [ChemIDplus:]
synonym: "Imecromone" EXACT [NIST Chemistry WebBook:]
synonym: "7-Hydroxy-4-methyl-2-oxo-3-chromene" EXACT [NIST Chemistry WebBook:]
synonym: "7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Hydroxy-4-methylcoumarin" EXACT [ChemIDplus:]
synonym: "hymecromone" EXACT INN [KEGG DRUG:]
synonym: "4-Methyl-7-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "beta-Methylumbelliferone" EXACT [ChemIDplus:]
synonym: "4-methylumbelliferone" EXACT [UniProt:]
synonym: "Hymecromone" EXACT [KEGG COMPOUND:]
synonym: "4-Methylumbelliferone" EXACT [KEGG COMPOUND:]
synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(=O)oc2cc(O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSHNITRMYYLLCV-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:90-33-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:90-33-5 "CAS Registry Number"
xref: Beilstein:142217 "Beilstein Registry Number"
xref: KEGG DRUG:D00170 "KEGG DRUG"
xref: Gmelin:165817 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03081 "KEGG COMPOUND"
xref: KEGG COMPOUND:90-33-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27510
is_a: CHEBI:23403

[Term]
id: CHEBI:38620
name: chlorferron
def: "An organochlorine compound that has formula C10H7ClO3." []
synonym: "7-Hydroxy-4-methyl-3-chlorocoumarin" EXACT [ChemIDplus:]
synonym: "3-chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one" EXACT [ChemIDplus:]
synonym: "Chlorferone" EXACT [ChemIDplus:]
synonym: "3-Chloro-7-hydroxy-4-methyl-2-benzopyrone" EXACT [ChemIDplus:]
synonym: "3-chloro-7-hydroxy-4-methyl-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chloro-4-methyl-7-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "C10H7ClO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1c(Cl)c(=O)oc2cc(O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODZHLDRQCZXQFQ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6174-86-3 "CAS Registry Number"
xref: Beilstein:156298 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17224
is_a: CHEBI:36683

[Term]
id: CHEBI:3903
name: coumapho
alt_id: CHEBI:520751
def: "An organothiophosphate insecticide that has formula C14H16ClO5PS." []
synonym: "3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "Coumaphos" EXACT [KEGG COMPOUND:]
synonym: "3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "3-Chloro-7-diethoxyphosphinothioyloxy-4-methylcoumarin" EXACT [ChemIDplus:]
synonym: "O-(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl) O,O-diethyl thiophosphate" EXACT [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" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl)phosphorothioate" EXACT [ChemIDplus:]
synonym: "C14H16ClO5PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXNANOICGRISHX-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:327083 "Beilstein Registry Number"
xref: ChemIDplus:56-72-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:56-72-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11025 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-72-4 "CAS Registry Number"
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:35444
relationship: has_role CHEBI:33289
relationship: has_role CHEBI:37733
is_a: CHEBI:25715
is_a: CHEBI:37512
is_a: CHEBI:36683
relationship: has_functional_parent CHEBI:38620

[Term]
id: CHEBI:17763
name: 4-methylumbelliferyl acetate
alt_id: CHEBI:20453
alt_id: CHEBI:110551
alt_id: CHEBI:12031
alt_id: CHEBI:1906
synonym: "7-(Acetyloxy)-4-methyl-2-benzopyrone" EXACT [ChemIDplus:]
synonym: "4-methyl-2-oxo-2H-chromen-7-yl acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2H-1-Benzopyran-2-one, 7-(acetyloxy)-4-methyl-" EXACT [ChemIDplus:]
synonym: "4-methylumbelliferyl acetate" EXACT [UniProt:]
synonym: "4-Methylumbelliferyl acetate" EXACT [KEGG COMPOUND:]
synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Oc1ccc2c(C)cc(=O)oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXVZGASCDAGAPS-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2747-05-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03837 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27510

[Term]
id: CHEBI:17488
name: scopoletin
alt_id: CHEBI:9057
alt_id: CHEBI:26611
alt_id: CHEBI:15067
alt_id: CHEBI:210840
synonym: "7-hydroxy-6-methoxy-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methoxy-7-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one" EXACT [ChemIDplus:]
synonym: "6-O-Methylesculetin" EXACT [ChemIDplus:]
synonym: "6-Methylesculetin" EXACT [ChemIDplus:]
synonym: "Scopoletin" EXACT [KEGG COMPOUND:]
synonym: "7-hydroxy-6-methoxycoumarin" EXACT [ChEBI:]
synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2ccc(=O)oc2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RODXRVNMMDRFIK-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:92-61-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01752 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27510

[Term]
id: CHEBI:51660
name: 6,8-difluoro-7-hydroxy-4-methylcoumarin
alt_id: CHEBI:273320
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" EXACT [ChEBI:]
synonym: "C10H6F2O3" RELATED FORMULA [ChEBI:]
synonym: "CC1=CC(=O)Oc2c(F)c(O)c(F)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6F2O3/c1-4-2-7(13)15-10-5(4)3-6(11)9(14)8(10)12/h2-3,14H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLENVBUPWUQAGL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8060835 "Beilstein Registry Number"
is_a: CHEBI:37912
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNAHXFRERYYDHC-WYUMXYHSCH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35363
relationship: has_functional_parent CHEBI:51660
relationship: has_role CHEBI:51217

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Acenocoumarin" EXACT [KEGG DRUG:]
synonym: "Nicumalon" EXACT [DrugBank:]
synonym: "3-(alpha-Acetonyl-p-nitrobenzyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(alpha-Acetonyl-4-nitrobenzyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "3-(alpha-p-Nitrophenyl-beta-acetylethyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "acenocoumarolum" RELATED INN [DrugBank:]
synonym: "Nitrowarfarin" EXACT [DrugBank:]
synonym: "Acenocumarolo" EXACT [ChemIDplus:]
synonym: "Acenokumarin" EXACT [ChemIDplus:]
synonym: "acenocoumarol" RELATED INN [KEGG DRUG:]
synonym: "Nicoumalone" EXACT [DrugBank:]
synonym: "Nitrophenylacetylethyl-4-hydroxycoumarine" EXACT [DrugBank:]
synonym: "Nitrovarfarian" EXACT [DrugBank:]
synonym: "4-Hydroxy-3-(1-(4-nitrophenyl)-3-oxobutyl)-2H-1-benzopyran-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "3-(alpha-(4'-Nitrophenyl)-beta-acetylethyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "C19H15NO6" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)CC(c1ccc(cc1)[N+]([O-])=O)c1c(O)c2ccccc2oc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VABCILAOYCMVPS-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: DrugBank:152-72-7 "CAS Registry Number"
xref: ChemIDplus:152-72-7 "CAS Registry Number"
xref: DrugBank:DB01418 "DrugBank"
xref: NIST Chemistry WebBook:152-72-7 "CAS Registry Number"
xref: KEGG DRUG:152-72-7 "CAS Registry Number"
xref: Patent:US2648682 "Patent"
xref: KEGG DRUG:D07064 "KEGG DRUG"
xref: Beilstein:1269370 "Beilstein Registry Number"
xref: ChEMBL:17275317 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:37912
relationship: has_role CHEBI:50249

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VABCILAOYCMVPS-OAHLLOKOBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66556-77-2 "CAS Registry Number"
xref: DrugBank:DB01418 "DrugBank"
xref: Beilstein:4300221 "Beilstein Registry Number"
is_a: CHEBI:53766
relationship: is_enantiomer_of CHEBI:53769

[Term]
id: CHEBI:53769
name: (S)-acenocoumarol
def: "The (R)-enantiomer of acenocoumarol." []
synonym: "(-)-Acenocoumarin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VABCILAOYCMVPS-HNNXBMFYBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:4300222 "Beilstein Registry Number"
xref: ChemIDplus:66556-78-3 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:53768
is_a: CHEBI:53766

[Term]
id: CHEBI:51769
name: 7-aminocoumarin
def: "A compound that contains a 7-amino-2H-chromen-2-one skeleton." []
synonym: "7-aminocoumarins" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H9NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1=CC(=O)Oc2cc(N)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLNDAGDHSLMOKX-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:26093-31-2 "CAS Registry Number"
xref: ChemIDplus:26093-31-2 "CAS Registry Number"
xref: Beilstein:142231 "Beilstein Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51772
name: coumarin 151
def: "A 7-aminocoumarin that has formula C10H6F3NO2." []
synonym: "7-Amino-4-(trifluoromethyl)coumarin" EXACT [ChemIDplus:]
synonym: "7-amino-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H6F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccc2c(OC(=O)C=C2C(F)(F)F)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBNOVHJXQSHGRL-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4456797 "Beilstein Registry Number"
xref: ChemIDplus:53518-15-3 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "Coumarin 102" EXACT [ChemIDplus:]
synonym: "C16H17NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHXMPURWMSJENN-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41267-76-9 "CAS Registry Number"
xref: Beilstein:1220752 "Beilstein Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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" EXACT [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: "BrCC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUCQXFOKBWJOHN-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37141
relationship: has_parent_hydride CHEBI:51774
relationship: has_role CHEBI:51217

[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)-" EXACT [ChemIDplus:]
synonym: "2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-(1)benzopyrano(6,7,8-ij)quinolizin-11-one" EXACT [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)C1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSSSHNJONFTXHS-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3624201 "Beilstein Registry Number"
xref: ChemIDplus:53518-18-6 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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)-" EXACT [ChemIDplus:]
synonym: "7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1ccc2c(OC(=O)C=C2C(F)(F)F)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDTAEYOYAZPLIC-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4319218 "Beilstein Registry Number"
xref: ChemIDplus:53518-14-2 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "7-(ethylamino)-4-(trifluoromethyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCNc1ccc2c(OC(=O)C=C2C(F)(F)F)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZTMNDOZYLMFQE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52840-38-7 "CAS Registry Number"
xref: Beilstein:5558208 "Beilstein Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "7-(Diethylamino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one" EXACT [ChemIDplus:]
synonym: "2H-1-Benzopyran-2-one, 7-(diethylamino)-4-(trifluoromethyl)-" EXACT [ChemIDplus:]
synonym: "C14H14F3NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1ccc2c(OC(=O)C=C2C(F)(F)F)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIMOXRDVWDLOHW-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41934-47-8 "CAS Registry Number"
xref: Beilstein:3653638 "Beilstein Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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" EXACT [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(OC(=O)C=C3C(F)(F)F)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMVPLRZGEHZIEM-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53518-19-7 "CAS Registry Number"
xref: Beilstein:1220944 "Beilstein Registry Number"
is_a: CHEBI:51769

[Term]
id: CHEBI:51896
name: C545T
def: "A 7-aminocoumarin that has formula C26H26N2O2S." []
synonym: "Coumarin 545T" EXACT [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)c3c4OC(=O)C(=Cc4cc1c23)c5nc6ccccc6s5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSDMPJCOOXURQD-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Patent:US6727362 "Patent"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217
is_a: CHEBI:37947

[Term]
id: CHEBI:51938
name: coumarin 460
alt_id: CHEBI:234361
def: "A 7-aminocoumarin that has formula C14H17NO2." []
synonym: "4-Methyl-7-(diethylamino)coumarin" EXACT [ChemIDplus:]
synonym: "Coumarin 1" EXACT [ChEBI:]
synonym: "Coumarin 47" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFYCEAFSNDLKSX-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:193303 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:91-44-1 "CAS Registry Number"
xref: ChemIDplus:91-44-1 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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" EXACT [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(OC(=O)C=C2c3nc4ccccc4n3C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRUYYVYCSJCVMP-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1088488 "Beilstein Registry Number"
xref: ChemIDplus:41044-12-6 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C16H15NO4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCDCNGXPPGQERR-GPQMBLKYCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5104911 "Beilstein Registry Number"
xref: ChemIDplus:55804-65-4 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51940
name: coumarin 504
def: "A 7-aminocoumarin that has formula C18H19NO4." []
synonym: "Coumarin 314" EXACT [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)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMJKUPWQKZFFCX-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:5123844 "Beilstein Registry Number"
xref: ChemIDplus:55804-66-5 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51942
name: coumarin 6
alt_id: CHEBI:457321
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)-" EXACT [ChemIDplus:]
synonym: "C20H18N2O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4s3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBVAVBCYMYWNOU-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:38215-36-0 "CAS Registry Number"
xref: Beilstein:1085798 "Beilstein Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52119
name: 3-(benzothiazol-2-yl)-7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carbonitrile
alt_id: CHEBI:457322
def: "A 7-aminocoumarin that has formula C21H17N3O2S." []
synonym: "Macrolex Fluorescence Red G" EXACT [ChEBI:]
synonym: "2H-1-Benzopyran-4-carbonitrile, 3-(2-benzothiazolyl)-7-(diethylamino)-2-oxo-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDKYYKABKLOOAP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70546-25-7 "CAS Registry Number"
xref: Beilstein:1035977 "Beilstein Registry Number"
is_a: CHEBI:37947
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBNSBRVOBGWOBM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1087374 "Beilstein Registry Number"
xref: ChemIDplus:35773-43-4 "CAS Registry Number"
is_a: CHEBI:51769
relationship: has_role CHEBI:51217
is_a: CHEBI:51548

[Term]
id: CHEBI:5679
name: herniarin
alt_id: CHEBI:178161
def: "A coumarin that has formula C10H8O3." []
synonym: "Methylumbelliferone" EXACT [ChemIDplus:]
synonym: "7-methoxy-2H-1-benzopyran-2-one" EXACT [ChemIDplus:]
synonym: "Ayapanin" EXACT [ChemIDplus:]
synonym: "Herniarine" EXACT [ChemIDplus:]
synonym: "7-Methoxycoumarin" EXACT [ChemIDplus:]
synonym: "7-(methyloxy)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H8O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2ccc(=O)oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIIALPBMIOVAHH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:141728 "Beilstein Registry Number"
xref: ChemIDplus:531-59-9 "CAS Registry Number"
xref: KEGG COMPOUND:C09268 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:531-59-9 "CAS Registry Number"
is_a: CHEBI:23403
relationship: has_role CHEBI:51217

[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" EXACT [NIST Chemistry WebBook:]
synonym: "2-methoxy-4-(prop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Propenylguaiacol" EXACT [ChemIDplus:]
synonym: "Propenylguaiacol" EXACT [NIST Chemistry WebBook:]
synonym: "4-Hydroxy-3-methoxypropenylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1-Hydroxy-2-methoxy-4-propen-1-ylbenzene" EXACT [ChemIDplus:]
synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [NIST Chemistry WebBook:]
synonym: "2-Methoxy-4-propenylphenol" EXACT [ChemIDplus:]
synonym: "Isoeugenol" EXACT [KEGG COMPOUND:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(C=CC)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJIOGJUNALELMI-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:97-54-1 "CAS Registry Number"
xref: CiteXplore:9084914 "PubMed citation"
xref: Beilstein:1909602 "Beilstein Registry Number"
xref: CiteXplore:11033063 "PubMed citation"
xref: ChemIDplus:97-54-1 "CAS Registry Number"
xref: Gmelin:2235523 "Gmelin Registry Number"
xref: KEGG COMPOUND:C10469 "KEGG COMPOUND"
xref: KEGG COMPOUND:97-54-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28591
is_a: CHEBI:26004

[Term]
id: CHEBI:50543
name: cis-isoeugenol
alt_id: CHEBI:581935
def: "An isoeugenol that has formula C10H12O2." []
synonym: "(Z)-Isoeugenol" EXACT [ChemIDplus:]
synonym: "2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-2-Methoxy-4-propenylphenol" EXACT [ChemIDplus:]
synonym: "iso-Eugenol 1" EXACT [NIST Chemistry WebBook:]
synonym: "Isoeugenol (II)" EXACT [NIST Chemistry WebBook:]
synonym: "Isoeugenol cis-form" EXACT [ChemIDplus:]
synonym: "(Z)-2-methoxy-4-propenylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "cis-4-Propenylguaiacol" EXACT [ChemIDplus:]
synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc(\\C=C/C)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3-" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJIOGJUNALELMI-ARJAWSKDBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1909603 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:5912-86-7 "CAS Registry Number"
xref: ChemIDplus:5912-86-7 "CAS Registry Number"
is_a: CHEBI:18224

[Term]
id: CHEBI:50545
name: trans-isoeugenol
alt_id: CHEBI:428155
def: "An isoeugenol that has formula C10H12O2." []
synonym: "Isoeugenol E" EXACT [NIST Chemistry WebBook:]
synonym: "2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoeugenol trans-form" EXACT [ChemIDplus:]
synonym: "iso-Eugenol 2" EXACT [NIST Chemistry WebBook:]
synonym: "Isoeugenol Z" EXACT [NIST Chemistry WebBook:]
synonym: "trans-2-Methoxy-4-propenylphenol" EXACT [ChemIDplus:]
synonym: "Isoeugenol (I)" EXACT [NIST Chemistry WebBook:]
synonym: "trans-p-Propenylquaiacol" EXACT [ChemIDplus:]
synonym: "trans-2-methoxy-4-(1-propenyl)phenol" EXACT [NIST Chemistry WebBook:]
synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc(\\C=C\\C)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJIOGJUNALELMI-ONEGZZNKBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5932-68-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:5932-68-3 "CAS Registry Number"
xref: Beilstein:2046156 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(C=CC)cc(C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4-7,12H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNRFSDIWIBKOKJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:18224

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4-7,12H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROPDJRAWLOUVFU-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:18224

[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" EXACT [ChEBI:]
synonym: "2-methoxy-3-methyl-4-(prop-1-enyl)phenol" EXACT [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)ccc(C=CC)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4-7,12H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHZIHDLTDXMWGF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:18224

[Term]
id: CHEBI:4917
name: eugenol
alt_id: CHEBI:162815
def: "A guaiacol with an allyl chain substituted para to the hydroxy group." []
synonym: "2-methoxy-4-(prop-2-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Caryophyllic acid" EXACT [ChemIDplus:]
synonym: "1-allyl-4-hydroxy-3-methoxybenzene" EXACT [ChEBI:]
synonym: "1-Hydroxy-2-methoxy-4-propenylbenzene" RELATED [ChemIDplus:]
synonym: "p-Allylguaiacol" EXACT [ChemIDplus:]
synonym: "1-allyl-3-methoxy-4-hydroxybenzene" EXACT [ChEBI:]
synonym: "4-Hydroxy-3-methoxy-1-allylbenzene" EXACT [ChemIDplus:]
synonym: "2-Hydroxy-5-allylanisole" EXACT [NIST Chemistry WebBook:]
synonym: "4-Allyl-1-hydroxy-2-methoxybenzene" EXACT [ChemIDplus:]
synonym: "4-allyl-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Allylcatechol-2-methyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,4-Eugenol" EXACT [NIST Chemistry WebBook:]
synonym: "2-methoxy-4-(2-propen-1-yl)phenol" EXACT [ChEBI:]
synonym: "1-Hydroxy-2-methoxy-4-allylbenzene" EXACT [ChemIDplus:]
synonym: "Eugenic acid" EXACT [ChemIDplus:]
synonym: "2-Methoxy-4-allylphenol" EXACT [ChemIDplus:]
synonym: "Allylguaiacol" EXACT [ChemIDplus:]
synonym: "p-Eugenol" EXACT [ChemIDplus:]
synonym: "2-Methoxy-4-(2-propen-1-yl)phenol" EXACT [ChemIDplus:]
synonym: "2-Methoxy-1-hydroxy-4-allylbenzene" EXACT [ChemIDplus:]
synonym: "Eugenol" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxy-2-methoxy-4-prop-2-enylbenzene" EXACT [ChemIDplus:]
synonym: "2-Methoxy-4-prop-2-enylphenol" EXACT [ChemIDplus:]
synonym: "4-Allylguaiacol" EXACT [ChemIDplus:]
synonym: "C10H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CC=C)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRAFCDWBNXTKKO-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
xref: KEGG COMPOUND:C10453 "KEGG COMPOUND"
xref: Beilstein:1366759 "Beilstein Registry Number"
xref: CiteXplore:11033063 "PubMed citation"
xref: KEGG COMPOUND:97-53-0 "CAS Registry Number"
xref: ChemIDplus:97-53-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28591
is_a: CHEBI:26004

[Term]
id: CHEBI:4918
name: O-methyleugenol
alt_id: CHEBI:279527
def: "A phenylpropanoid that has formula C11H14O2." []
synonym: "Methyleugenol" EXACT [ChemIDplus:]
synonym: "Eugenol methyl ether" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dimethoxy-4-(2-propenyl)benzene" EXACT [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" EXACT [ChemIDplus:]
synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CC=C)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYEMGPIYFIJGTP-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:93-15-2 "CAS Registry Number"
xref: KEGG COMPOUND:C10454 "KEGG COMPOUND"
xref: ChemIDplus:93-15-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:4917
is_a: CHEBI:26004

[Term]
id: CHEBI:59060
name: 6-methyleugenol
def: "A derivative of eugenol with a methyl substituent at the 6-position." []
synonym: "2-methoxy-4-allyl-6-methylphenol" EXACT [ChEBI:]
synonym: "methylallylguaiacol" EXACT [ChEBI:]
synonym: "6-methyl-eugenol" EXACT [ChEBI:]
synonym: "2-hydroxy-3-methyl-5-allylanisole" RELATED [ChEBI:]
synonym: "4-allyl-6-methylguaiacol" EXACT [ChEBI:]
synonym: "allyl-methoxy-methyl phenol" EXACT [ChEBI:]
synonym: "2-methoxy-6-methyl-4-(2-propen-1-yl)-phenol" EXACT [ChEBI:]
synonym: "4-allyl-2-methoxy-6-methyl-phenol" EXACT [ChEBI:]
synonym: "4-allyl-2-methoxy-6-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "allylmethoxymethylphenol" EXACT [ChEBI:]
synonym: "o-methoxy-o-methyl-p-allylphenol" EXACT [ChEBI:]
synonym: "5-allyl-2-hydroxy-3-methylanisole" EXACT [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CC=C)cc(C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-8(2)11(12)10(7-9)13-3/h4,6-7,12H,1,5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HROZLGRKFUCIJJ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
xref: Beilstein:3253640 "Beilstein Registry Number"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:4917

[Term]
id: CHEBI:59072
name: 5-methyleugenol
def: "A derivative of eugenol with a methyl substituent at the 5-position." []
synonym: "2-hydroxy-3-methyl-5-allylanisole" RELATED [ChEBI:]
synonym: "2-methoxy-5-methyl-4-(2-propen-1-yl)-phenol" EXACT [ChEBI:]
synonym: "4-allyl-2-methoxy-5-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-allyl-4-methylguaiacol" EXACT [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(CC=C)c(C)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-7-11(13-3)10(12)6-8(9)2/h4,6-7,12H,1,5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRLAAFZPUZEKGQ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
xref: Beilstein:8833504 "Beilstein Registry Number"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:4917

[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" EXACT [ChEBI:]
synonym: "o-methoxy-m-methyl-p-allylphenol" EXACT [ChEBI:]
synonym: "4-allyl-2-methoxy-3-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-allyl-2-methoxy-3-methyl-phenol" EXACT [ChEBI:]
synonym: "2-methoxy-3-methyl-4-(2-propen-1-yl)-phenol" EXACT [ChEBI:]
synonym: "C11H14O2" RELATED FORMULA [ChEBI:]
synonym: "COc1c(O)ccc(CC=C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12)11(13-3)8(9)2/h4,6-7,12H,1,5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJDXXCWZGWECKS-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
xref: Beilstein:8833747 "Beilstein Registry Number"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:4917

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H18O2/c1-6-7-11-8(2)9(3)12(14)13(15-5)10(11)4/h6,14H,1,7H2,2-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCZLUDBAJRRTKV-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
xref: Beilstein:8839172 "Beilstein Registry Number"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:4917

[Term]
id: CHEBI:50158
name: chavicol
alt_id: CHEBI:279528
def: "A phenylpropanoid that has formula C9H10O." []
synonym: "4-Allylphenol" EXACT [ChemIDplus:]
synonym: "4-(2-Propenyl)phenol" EXACT [NIST Chemistry WebBook:]
synonym: "4-(Prop-2-enyl)-phenol" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-(p-hydroxyphenyl)-alpha-propylene" EXACT [NIST Chemistry WebBook:]
synonym: "p-Allylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "p-Chavicol" EXACT [NIST Chemistry WebBook:]
synonym: "p-Hydroxyallylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10O" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(CC=C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGIBXDHONMXTLI-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:501-92-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:501-92-8 "CAS Registry Number"
xref: Beilstein:2039682 "Beilstein Registry Number"
is_a: CHEBI:26004
is_a: CHEBI:33853

[Term]
id: CHEBI:14469
name: isomethyleugenol
def: "A phenylpropanoid that has formula C11H14O2." []
synonym: "1-Veratryl-1-propene" EXACT [ChemIDplus:]
synonym: "Isoeugenol methyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "Isohomogenol" EXACT [NIST Chemistry WebBook:]
synonym: "Methylisoeugenol" EXACT [NIST Chemistry WebBook:]
synonym: "4-Propenylveratrole" EXACT [ChemIDplus:]
synonym: "1,2-dimethoxy-4-(prop-1-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isoeugenyl methyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,4-Isoeugenol methyl ether" EXACT [ChemIDplus:]
synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(C=CC)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNWHUJCUHAELCL-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:93-16-3 "CAS Registry Number"
xref: Beilstein:880472 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:93-16-3 "CAS Registry Number"
is_a: CHEBI:26004

[Term]
id: CHEBI:6877
name: trans-isomethyleugenol
alt_id: CHEBI:584111
alt_id: CHEBI:543337
def: "An isomethyleugenol that has formula C11H14O2." []
synonym: "trans-Methylisoeugenol" EXACT [KEGG COMPOUND:]
synonym: "1,2-dimethoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-4-Propenylveratrole" EXACT [ChemIDplus:]
synonym: "(E)-methyl isoeugenol" EXACT [ChEBI:]
synonym: "4-trans-Propenylveratrole" EXACT [ChemIDplus:]
synonym: "C11H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(\\C=C\\C)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNWHUJCUHAELCL-SNAWJCMRBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6379-72-2 "CAS Registry Number"
xref: Beilstein:880472 "Beilstein Registry Number"
xref: ChemIDplus:6379-72-2 "CAS Registry Number"
xref: KEGG COMPOUND:C10478 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:6379-72-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "cis-Methyl isoeugenol" EXACT [ChemIDplus:]
synonym: "(Z)-methyl isoeugenol" EXACT [NIST Chemistry WebBook:]
synonym: "C11H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(\\C=C/C)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNWHUJCUHAELCL-PLNGDYQABB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:6380-24-1 "CAS Registry Number"
xref: Beilstein:1911284 "Beilstein Registry Number"
xref: ChemIDplus:6380-24-1 "CAS Registry Number"
is_a: CHEBI:14469

[Term]
id: CHEBI:50753
name: isoflavonoid
synonym: "isoflavonoids" EXACT [ChEBI:]
synonym: "isoflavonoid" EXACT [ChEBI:]
is_a: CHEBI:26004
is_a: CHEBI:23232

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCAIEHBYLQNGAF-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10202 "KEGG COMPOUND"
xref: KEGG COMPOUND:53774-75-7 "CAS Registry Number"
xref: Beilstein:1656717 "Beilstein Registry Number"
is_a: CHEBI:38756
is_a: CHEBI:38755
is_a: CHEBI:50278

[Term]
id: CHEBI:18220
name: isoflavone
alt_id: CHEBI:24892
alt_id: CHEBI:6013
alt_id: CHEBI:14467
alt_id: CHEBI:393946
def: "An isoflavone that has formula C15H10O2." []
synonym: "Isoflavon" EXACT [ChEBI:]
synonym: "3-phenyl-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenyl-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "Isoflavone" EXACT [KEGG COMPOUND:]
synonym: "3-Phenylchromone" EXACT [KEGG COMPOUND:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1c(coc2ccccc12)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOMNOOKGLZYEJT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:157731 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK12050000 "LIPID MAPS instance"
xref: ChemIDplus:574-12-9 "CAS Registry Number"
xref: Gmelin:1224833 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00799 "KEGG COMPOUND"
xref: KEGG COMPOUND:574-12-9 "CAS Registry Number"
is_a: CHEBI:38757

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYUPEJCNVAKZSU-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1440356 "Beilstein Registry Number"
xref: ChEBI:40009-88-9 "CAS Registry Number"
is_a: CHEBI:38756
relationship: has_functional_parent CHEBI:18220

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCBHUSZRPOFQMN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1269769 "Beilstein Registry Number"
is_a: CHEBI:38756
is_a: CHEBI:18220

[Term]
id: CHEBI:38755
name: hydroxyisoflavone
synonym: "hydroxyisoflavones" EXACT [ChEBI:]
is_a: CHEBI:38757

[Term]
id: CHEBI:18088
name: formononetin
alt_id: CHEBI:24086
alt_id: CHEBI:5146
alt_id: CHEBI:14279
alt_id: CHEBI:491222
def: "A methoxyisoflavone that has formula C16H12O4." []
synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one" EXACT [ChEBI:]
synonym: "Formononetin" EXACT [KEGG COMPOUND:]
synonym: "C16H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKQYGTCOTHHOMP-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00858 "KEGG COMPOUND"
xref: KEGG COMPOUND:485-72-3 "CAS Registry Number"
is_a: CHEBI:38755
is_a: CHEBI:38756

[Term]
id: CHEBI:17678
name: 2'-hydroxyformononetin
alt_id: CHEBI:11401
alt_id: CHEBI:523009
alt_id: CHEBI:843
alt_id: CHEBI:19268
synonym: "7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2'-Hydroxyformononetin" EXACT [KEGG COMPOUND:]
synonym: "2'-Hydroformononetin" EXACT [KEGG COMPOUND:]
synonym: "2'-hydroformononetin" EXACT [ChEBI:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKHHKXCBFHUOHM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02920 "KEGG COMPOUND"
xref: KEGG COMPOUND:1890-99-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18088

[Term]
id: CHEBI:27917
name: luteone
alt_id: CHEBI:25092
alt_id: CHEBI:6585
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMPVAPMCVABQPS-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41743-56-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10498 "KEGG COMPOUND"
xref: KEGG COMPOUND:41743-56-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZPLXDBZIQMMMT-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4334565 "Beilstein Registry Number"
xref: Beilstein:122290-50-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07290 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27917
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGZBAODZZJPSGQ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38756
relationship: has_functional_parent CHEBI:27917

[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
alt_id: CHEBI:561622
def: "A hydroxyisoflavone that has formula C15H10O3." []
synonym: "4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMKOZARWBMFKAS-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13057-72-2 "CAS Registry Number"
is_a: CHEBI:38755

[Term]
id: CHEBI:28088
name: genistein
alt_id: CHEBI:24204
alt_id: CHEBI:42763
alt_id: CHEBI:5302
alt_id: CHEBI:102658
def: "A phytoestrogenic isoflavone with antioxidant properties." []
synonym: "Sophoricol" EXACT BRAND_NAME [DrugBank:]
synonym: "Prunetol" EXACT BRAND_NAME [DrugBank:]
synonym: "5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4',5,7-trihydroxyisoflavone" EXACT [ChemIDplus:]
synonym: "GENISTEIN" EXACT [MSDchem:]
synonym: "5,7,4'-Trihydroxyisoflavone" EXACT [KEGG COMPOUND:]
synonym: "Genistein" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZBJGXHYKVUXJN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:10741415 "PubMed citation"
xref: DrugBank:DB01645 "DrugBank"
xref: Beilstein:263823 "Beilstein Registry Number"
xref: ChemIDplus:446-72-0 "CAS Registry Number"
xref: MSDchem:GEN "MSDchem"
xref: KEGG COMPOUND:C06563 "KEGG COMPOUND"
xref: KEGG COMPOUND:446-72-0 "CAS Registry Number"
is_a: CHEBI:38755
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:38637
relationship: has_role CHEBI:50750

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIWNCXQGSYSVIR-VUEOKQGPCL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37839
relationship: has_functional_parent CHEBI:28088
relationship: is_conjugate_acid_of CHEBI:55453

[Term]
id: CHEBI:28197
name: daidzein
alt_id: CHEBI:4306
alt_id: CHEBI:103281
alt_id: CHEBI:23558
def: "A hydroxyisoflavone that has formula C15H10O4." []
synonym: "4',7-dihydroxyisoflavone" EXACT [ChemIDplus:]
synonym: "7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "7,4'-dihydroxyisoflavone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:486-66-8 "CAS Registry Number"
xref: Beilstein:231523 "Beilstein Registry Number"
xref: KEGG COMPOUND:486-66-8 "CAS Registry Number"
xref: KEGG COMPOUND:C10208 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBOWBLGZAXVREM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5586737 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03567 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28197
is_a: CHEBI:38741

[Term]
id: CHEBI:27479
name: 2'-hydroxydaidzein
alt_id: CHEBI:19266
alt_id: CHEBI:101565
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-" EXACT [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" EXACT [ChemIDplus:]
synonym: "2'-Hydroxydaidzein" EXACT [KEGG COMPOUND:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(c(O)c1)-c1coc2cc(O)ccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7678-85-5 "CAS Registry Number"
xref: Beilstein:1256280 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02495 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28197
is_a: CHEBI:38755

[Term]
id: CHEBI:17793
name: calycosin
alt_id: CHEBI:3334
alt_id: CHEBI:13938
alt_id: CHEBI:22989
alt_id: CHEBI:507127
def: "A methoxyisoflavone that has formula C16H12O5." []
synonym: "7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Calycosin" EXACT [KEGG COMPOUND:]
synonym: "7,3'-dihydroxy-4'-methoxyisoflavone" EXACT [ChEBI:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)C2=COc3cc(O)ccc3C2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZAJQOPSWWVMBI-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1292488 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01562 "KEGG COMPOUND"
xref: KEGG COMPOUND:20575-57-9 "CAS Registry Number"
xref: ChemIDplus:20575-57-9 "CAS Registry Number"
is_a: CHEBI:38755
is_a: CHEBI:38756

[Term]
id: CHEBI:17574
name: biochanin A
alt_id: CHEBI:320354
alt_id: CHEBI:13903
alt_id: CHEBI:22876
alt_id: CHEBI:3105
def: "A methoxyisoflavone that has formula C16H12O5." []
synonym: "4'-methylgenistein" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-4'-methoxyisoflavone" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "biochanin A" EXACT [UniProt:]
synonym: "olmelin" EXACT [ChEBI:]
synonym: "Biochanin A" EXACT [KEGG COMPOUND:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUADCCWRTIWANL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:278107 "Beilstein Registry Number"
xref: ChemIDplus:491-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:491-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00814 "KEGG COMPOUND"
is_a: CHEBI:38755
is_a: CHEBI:38756


[Term]
id: CHEBI:15712
name: 2,3-dihydrobiochanin A
alt_id: CHEBI:4554
alt_id: CHEBI:23731
alt_id: CHEBI:14143
def: "An isoflavanone that has formula C16H14O5." []
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" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dihydrobiochanin A" EXACT [KEGG COMPOUND:]
synonym: "dihydrobiochanin A" EXACT [UniProt:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPZQBSCTDLGDBP-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:66152-07-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02675 "KEGG COMPOUND"
is_a: CHEBI:38741
relationship: has_functional_parent CHEBI:17574


[Term]
id: CHEBI:28206
name: 2'-hydroxyisoflavone
alt_id: CHEBI:844
alt_id: CHEBI:19269
is_a: CHEBI:38755

[Term]
id: CHEBI:8600
name: prunetin
alt_id: CHEBI:584868
alt_id: CHEBI:561633
alt_id: CHEBI:583051
def: "A methoxyisoflavone that has formula C16H12O5." []
synonym: "4',5-dihydroxy-7-methoxyisoflavone" EXACT [ChEBI:]
synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "Prunetin" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone" EXACT [ChemIDplus:]
synonym: "C16H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2c(c1)occ(-c1ccc(O)cc1)c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQMVAGISDHMXJJ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:552-59-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10521 "KEGG COMPOUND"
xref: KEGG COMPOUND:552-59-0 "CAS Registry Number"
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
alt_id: CHEBI:112227
def: "A hydroxyisoflavone that has formula C15H10O5." []
synonym: "3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDKGKOOLFLYZDL-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:485-63-2 "CAS Registry Number"
xref: Beilstein:251800 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14313 "KEGG COMPOUND"
xref: KEGG COMPOUND:485-63-2 "CAS Registry Number"
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:38756
name: methoxyisoflavone
synonym: "methoxyisoflavones" EXACT [ChEBI:]
is_a: CHEBI:38757

[Term]
id: CHEBI:18194
name: 4'-methoxyisoflavone
alt_id: CHEBI:11914
alt_id: CHEBI:20254
alt_id: CHEBI:1734
alt_id: CHEBI:450363
def: "A methoxyisoflavone that has formula C16H12O3." []
synonym: "3-(4-methoxyphenyl)-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(4-methoxyphenyl)-4H-1-benzopyran-4-one" EXACT [ChEBI:]
synonym: "4'-O-methylisoflavone" EXACT [ChEBI:]
synonym: "4'-O-Methylisoflavone" EXACT [KEGG COMPOUND:]
synonym: "C16H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)-c1coc2ccccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIKPNWPEMPODJD-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1288158 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03074 "KEGG COMPOUND"
is_a: CHEBI:38756

[Term]
id: CHEBI:12257
name: 7-methoxyisoflavone
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" EXACT [ChEBI:]
synonym: "C16H12O3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2c(c1)occ(-c1ccccc1)c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IECSQLKWZBEUGA-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1621-56-3 "CAS Registry Number"
is_a: CHEBI:38756

[Term]
id: CHEBI:26377
name: pterocarpan
relationship: has_role CHEBI:26115
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODMIEGVTNZNSLD-WFASDCNBBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61135-91-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04271 "KEGG COMPOUND"
is_a: CHEBI:26377

[Term]
id: CHEBI:15649
name: (6aS,11aS)-3,6a,9-trihydroxypterocarpan
alt_id: CHEBI:18600
alt_id: CHEBI:260
alt_id: CHEBI:10935
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" EXACT [KEGG COMPOUND:]
synonym: "(-)-Glycinol" EXACT [KEGG COMPOUND:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)ccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMXOFBXZEKTJIK-LSDHHAIUBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01263 "KEGG COMPOUND"
xref: KEGG COMPOUND:69393-95-9 "CAS Registry Number"
is_a: CHEBI:26377

[Term]
id: CHEBI:50036
name: (6aS,11aS)-4-dimethylallyl-3,6a,9-trihydroxypterocarpan
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-Dimethylallylglycinol" EXACT [KEGG COMPOUND:]
synonym: "4-Dimethylallyl-(6aS,11aS)-3,6a,9-trihydroxypterocarpan" EXACT [KEGG COMPOUND:]
synonym: "C20H20O5" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c(CC=C(C)C)c(O)ccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLHMQOCIFRDSNU-VQTJNVASBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15510 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15649

[Term]
id: CHEBI:50118
name: (6aS,11aS)-2-dimethylallyl-3,6a,9-trihydroxypterocarpan
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" EXACT [KEGG COMPOUND:]
synonym: "Glyceocarpin" EXACT [KEGG COMPOUND:]
synonym: "2-dimethylallylglycinol" EXACT [ChEBI:]
synonym: "C20H20O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc(O)c(CC=C(C)C)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUXXPRXOVFCNPC-VQTJNVASBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15509 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15649

[Term]
id: CHEBI:53629
name: norlignan
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVUXXXYVVWRAIA-UDEVJOAWBT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:2336768 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWWISKPOVFKUES-SITIDLGXBN" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:7354895 "Beilstein Registry Number"
is_a: CHEBI:53629
relationship: has_functional_parent CHEBI:53627

[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" EXACT [ChEBI:]
synonym: "(3S)-tetrahydro-4alpha,6alpha-bis(4-hydroxyphenyl)-2H-pyran-3-ol" EXACT [ChEBI:]
synonym: "sequirin A" EXACT [ChEBI:]
synonym: "C17H18O4" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQRWWSPNQHLXDY-GVDBMIGSBP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:33909 "Beilstein Registry Number"
is_a: CHEBI:53629
relationship: has_functional_parent CHEBI:53627

[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" EXACT [ChEBI:]
synonym: "sequirin B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTBMETYOQLNVNV-IAOVAPTHBQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:7272673 "Beilstein Registry Number"
is_a: CHEBI:53629
relationship: has_functional_parent CHEBI:53645

[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" EXACT [ChEBI:]
synonym: "Nyasol" EXACT [ChEBI:]
synonym: "4,4'-[(E)-3-Vinyl-1-propene-1,3-diyl]bis[phenol]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEAUNWQYYMXIRB-ZZXKWVIFBW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:1971903 "Beilstein Registry Number"
is_a: CHEBI:53629

[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" EXACT [ChEBI:]
synonym: "2-(1-methylethoxy)-4-(2-propen-1-yl)-phenol" EXACT [ChEBI:]
synonym: "4-allyl-2-isopropoxy-phenol" EXACT [ChEBI:]
synonym: "4-allyl-2-isopropoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H16O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Oc1cc(CC=C)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4,6-9,13H,1,5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICVLUTHYXHYLPY-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
xref: Beilstein:8832062 "Beilstein Registry Number"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:18135

[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" EXACT [ChEBI:]
synonym: "2-Isopropoxy-4-(1-propen-1-yl)phenol" EXACT [ChEBI:]
synonym: "2-(1-methylethoxy)-4-(1-propen-1-yl)-phenol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H16O2/c1-4-5-10-6-7-11(13)12(8-10)14-9(2)3/h4-9,13H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNFIZLXNKLSOAQ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:18135

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H18O2/c1-13(2,3)8-7-10-5-6-11(14)12(9-10)15-4/h5-9,14H,1-4H3/b8-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOVIWFSVMUOTIZ-BQYQJAHWBT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9084914 "PubMed citation"
xref: Beilstein:8832839 "Beilstein Registry Number"
is_a: CHEBI:26004
relationship: has_functional_parent CHEBI:28591

[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" EXACT [ChEBI:]
is_a: CHEBI:33243

[Term]
id: CHEBI:25179
name: melanin
alt_id: CHEBI:6727
is_a: CHEBI:26195
relationship: has_role CHEBI:26130

[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" EXACT [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:146995
alt_id: CHEBI:13972
alt_id: CHEBI:23145
def: "A tannin that has formula C16H18O9." []
synonym: "3-O-Caffeoylquinic acid" EXACT [ChemIDplus:]
synonym: "5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid" EXACT [ChemIDplus:]
synonym: "3-(3,4-Dihydroxycinnamoyl)quinic acid" EXACT [ChemIDplus:]
synonym: "3-Caffeoylquinic acid" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C16H18O9" RELATED FORMULA [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWVRJTMFETXNAD-JYPINXKLDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00852 "KEGG COMPOUND"
xref: KEGG COMPOUND:327-97-9 "CAS Registry Number"
is_a: CHEBI:26848

[Term]
id: CHEBI:23144
name: chlorogenate
is_a: CHEBI:16112

[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" EXACT [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: "(beta-1-O-galloyl-3,6-(R)-hexahydroxydiphenoyl-d-glucose)" EXACT [ChEBI:]
synonym: "Corilagin" EXACT [KEGG COMPOUND:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUSDEZXZIZRFGC-XIGLUPEJBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10219 "KEGG COMPOUND"
xref: ChemIDplus:23094-69-1 "CAS Registry Number"
xref: Beilstein:76352 "Beilstein Registry Number"
xref: KEGG COMPOUND:23094-69-1 "CAS Registry Number"
xref: CiteXplore:18486919 "PubMed citation"
is_a: CHEBI:23909
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35457
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:22586

[Term]
id: CHEBI:24182
name: gallotannin
is_a: CHEBI:26848

[Term]
id: CHEBI:28584
name: gossypol
alt_id: CHEBI:24427
alt_id: CHEBI:5526
is_a: CHEBI:26195
relationship: has_role CHEBI:26619

[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" EXACT [ChEBI:]
synonym: "Alkaloide" EXACT [ChEBI:]
synonym: "alcaloide" EXACT [ChEBI:]
synonym: "Alkaloid" EXACT [ChEBI:]
synonym: "alcaloides" EXACT [ChEBI:]
synonym: "alkaloids" EXACT IUPAC_NAME [IUPAC:]
synonym: "alcaloides" EXACT [ChEBI:]
relationship: has_role CHEBI:26619
is_a: CHEBI:35352
is_a: CHEBI:33243

[Term]
id: CHEBI:22719
name: benzodiazepine alkaloid
is_a: CHEBI:22720
is_a: CHEBI:22315

[Term]
id: CHEBI:37332
name: tropane alkaloid
alt_id: CHEBI:27155
alt_id: CHEBI:27154
synonym: "tropane alkaloids" EXACT [ChEBI:]
is_a: CHEBI:38295
is_a: CHEBI:22315

[Term]
id: CHEBI:15742
name: pseudotropine
alt_id: CHEBI:45199
alt_id: CHEBI:8609
alt_id: CHEBI:14963
alt_id: CHEBI:26363
def: "A tropane alkaloid that has formula C8H15NO." []
synonym: "tropan-3beta-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudotropanol" EXACT [NIST Chemistry WebBook:]
synonym: "psi-tropine" EXACT [ChemIDplus:]
synonym: "exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "1alphaH,5alphaH-tropan-3beta-ol" EXACT [NIST Chemistry WebBook:]
synonym: "3-pseudotropanol" EXACT [ChemIDplus:]
synonym: "(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" EXACT [IUPAC:]
synonym: "3beta-tropanol" EXACT [NIST Chemistry WebBook:]
synonym: "PSEUDOTROPINE" EXACT [MSDchem:]
synonym: "Pseudotropine" EXACT [KEGG COMPOUND:]
synonym: "pseudotropine" EXACT [UniProt:]
synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@@H](O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYHOMWAPJJPNMW-RNLVFQAGBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:80189 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:135-97-7 "CAS Registry Number"
xref: MSDchem:PTO "MSDchem"
xref: KEGG COMPOUND:C02066 "KEGG COMPOUND"
xref: KEGG COMPOUND:135-97-7 "CAS Registry Number"
xref: ChemIDplus:135-97-7 "CAS Registry Number"
is_a: CHEBI:37332


[Term]
id: CHEBI:15884
name: tropine
alt_id: CHEBI:15269
alt_id: CHEBI:27158
alt_id: CHEBI:9758
def: "A tropane alkaloid that has formula C8H15NO." []
synonym: "1alphaH,5alphaH-tropan-3alpha-ol" EXACT [NIST Chemistry WebBook:]
synonym: "3alpha-tropanol" EXACT [NIST Chemistry WebBook:]
synonym: "tropan-3alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "endo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "tropanol" EXACT [ChemIDplus:]
synonym: "(3-endo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol" EXACT [IUPAC:]
synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-ol" EXACT [NIST Chemistry WebBook:]
synonym: "tropine" EXACT [UniProt:]
synonym: "Tropine" EXACT [KEGG COMPOUND:]
synonym: "3alpha-Tropanol" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1C[C@H](O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYHOMWAPJJPNMW-JIGDXULJBD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:120-29-6 "CAS Registry Number"
xref: Beilstein:80188 "Beilstein Registry Number"
xref: ChemIDplus:120-29-6 "CAS Registry Number"
xref: KEGG COMPOUND:120-29-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00729 "KEGG COMPOUND"
is_a: CHEBI:37332


[Term]
id: CHEBI:16656
name: tropinone
alt_id: CHEBI:15270
alt_id: CHEBI:27159
alt_id: CHEBI:46048
alt_id: CHEBI:9760
def: "A tropane alkaloid that has formula C8H13NO." []
synonym: "3-tropinone" EXACT [ChemIDplus:]
synonym: "8-methyl-8-azabicyclo[3.2.1]octan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "1alphaH,5alphaH-tropan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one" EXACT [IUPAC:]
synonym: "N-methyl-8-azabicyclo[3.2.1]octan-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "Tropinon" EXACT [ChemIDplus:]
synonym: "tropan-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "tropinone" EXACT [UniProt:]
synonym: "8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE" EXACT [MSDchem:]
synonym: "3-Tropanone" EXACT [KEGG COMPOUND:]
synonym: "Tropinone" EXACT [KEGG COMPOUND:]
synonym: "C8H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1[C@H]2CC[C@@H]1CC(=O)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQXLDOJGLXJCSE-KNVOCYPGBG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:532-24-1 "CAS Registry Number"
xref: Gmelin:1568090 "Gmelin Registry Number"
xref: Beilstein:1524439 "Beilstein Registry Number"
xref: Beilstein:4658547 "Beilstein Registry Number"
xref: ChemIDplus:532-24-1 "CAS Registry Number"
xref: MSDchem:TNE "MSDchem"
xref: KEGG COMPOUND:532-24-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00783 "KEGG COMPOUND"
is_a: CHEBI:37332


[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" EXACT [IUPAC:]
synonym: "N-methyl-8-azabicyclo[3.2.1]octane" EXACT [NIST Chemistry WebBook:]
synonym: "1alphaH,5alphaH-tropane" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-8-methylnortropidine" EXACT [NIST Chemistry WebBook:]
synonym: "tropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H15N" RELATED FORMULA [ChEBI:]
synonym: "CN1[C@H]2CCC[C@@H]1CC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLRPYZSEQKXZAA-OCAPTIKFBA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:529-17-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:529-17-9 "CAS Registry Number"
xref: Beilstein:6379695 "Beilstein Registry Number"
is_a: CHEBI:35506
is_a: CHEBI:38295
is_a: CHEBI:37332
is_a: CHEBI:38419

[Term]
id: CHEBI:27958
name: cocaine
alt_id: CHEBI:162596
alt_id: CHEBI:216068
alt_id: CHEBI:560881
alt_id: CHEBI:392282
alt_id: CHEBI:383079
alt_id: CHEBI:146076
alt_id: CHEBI:585226
alt_id: CHEBI:193004
alt_id: CHEBI:546745
alt_id: CHEBI:106191
alt_id: CHEBI:585228
alt_id: CHEBI:123049
alt_id: CHEBI:478629
alt_id: CHEBI:433370
alt_id: CHEBI:618132
alt_id: CHEBI:573108
alt_id: CHEBI:558541
alt_id: CHEBI:586602
alt_id: CHEBI:142338
alt_id: CHEBI:338992
alt_id: CHEBI:465730
alt_id: CHEBI:41642
alt_id: CHEBI:399328
alt_id: CHEBI:3801
alt_id: CHEBI:586771
alt_id: CHEBI:585304
alt_id: CHEBI:23346
alt_id: CHEBI:587852
alt_id: CHEBI:146636
alt_id: CHEBI:392694
alt_id: CHEBI:492074
alt_id: CHEBI:571310
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)" EXACT [NIST Chemistry WebBook:]
synonym: "Benzoylmethylecgonine" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Cocaina" EXACT [DrugBank:]
synonym: "Kokain" EXACT [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" EXACT [ChEBI:]
synonym: "Kokain" EXACT [ChEBI:]
synonym: "cocainum" EXACT [ChEBI:]
synonym: "Cocain" EXACT [DrugBank:]
synonym: "methyl benzoylecgonine" EXACT [ChemIDplus:]
synonym: "l-cocaine" EXACT [ChemIDplus:]
synonym: "Neurocaine" EXACT [ChemIDplus:]
synonym: "COCAINE" EXACT [MSDchem:]
synonym: "Cocaine" EXACT [KEGG COMPOUND:]
synonym: "l-Cocain" EXACT [KEGG COMPOUND:]
synonym: "beta-Cocain" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPUCINDJVBIVPJ-LJISPDSOBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:5291037 "Beilstein Registry Number"
xref: KEGG DRUG:D00110 "KEGG DRUG"
xref: DrugBank:DB00907 "DrugBank"
xref: NIST Chemistry WebBook:50-36-2 "CAS Registry Number"
xref: Beilstein:91034 "Beilstein Registry Number"
xref: Gmelin:170209 "Gmelin Registry Number"
xref: Beilstein:3621912 "Beilstein Registry Number"
xref: MSDchem:COC "MSDchem"
xref: KEGG COMPOUND:50-36-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01416 "KEGG COMPOUND"
xref: ChemIDplus:50-36-2 "CAS Registry Number"
relationship: has_role CHEBI:36333
relationship: has_role CHEBI:35337
relationship: has_role CHEBI:38633
relationship: has_role CHEBI:35640
relationship: has_role CHEBI:51039
relationship: has_role CHEBI:50949
is_a: CHEBI:37332

[Term]
id: CHEBI:26515
name: quinolizidine alkaloid
synonym: "quinolizidine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:26516
is_a: CHEBI:22315

[Term]
id: CHEBI:28012
name: lupinine
alt_id: CHEBI:25084
alt_id: CHEBI:545433
alt_id: CHEBI:6573
def: "A quinolizidine alkaloid that has formula C10H19NO." []
synonym: "1S-cis-octahydro-2H-quinolizine-1-methanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDVAWXXJVMJBAR-VHSXEESVBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:486-70-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10773 "KEGG COMPOUND"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UENROKUHQFYYJA-YJNKXOJEBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:82443 "Beilstein Registry Number"
is_a: CHEBI:26515
is_a: CHEBI:38526

[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" EXACT [ChEBI:]
synonym: "6beta,7alpha,9alpha,11alpha-pachycarpine" EXACT [NIST Chemistry WebBook:]
synonym: "lupinidine" EXACT [ChemIDplus:]
synonym: "l-sparteine" EXACT [ChemIDplus:]
synonym: "[7S-(7alpha,7aalpha,14alpha,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine" EXACT [NIST Chemistry WebBook:]
synonym: "sparteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sparteine" EXACT [KEGG COMPOUND:]
synonym: "(-)-Sparteine" EXACT [KEGG COMPOUND:]
synonym: "C15H26N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@]12[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLRCCWJSBJZJBV-ZQDZILKHBW" EXACT InChIKey [ChEBI:]
xref: Gmelin:218976 "Gmelin Registry Number"
xref: Beilstein:5253541 "Beilstein Registry Number"
xref: ChemIDplus:90-39-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:90-39-1 "CAS Registry Number"
xref: Beilstein:82447 "Beilstein Registry Number"
xref: Beilstein:7744881 "Beilstein Registry Number"
xref: KEGG COMPOUND:90-39-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10783 "KEGG COMPOUND"
is_a: CHEBI:26515
is_a: CHEBI:38526

[Term]
id: CHEBI:29130
name: 2,3-didehydrosparteine
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" EXACT [ChEBI:]
synonym: "2,3-didehydrosparteine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-dehydrosparteine" EXACT [ChemIDplus:]
synonym: "C15H24N2" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2C=CCC[C@]12[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWKNRAAXVUYXAH-XQLPTFJDBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67528-17-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28827

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEUSZYFSAZZUMH-YJNKXOJEBR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCZFSDNVXODRAJ-JTTNIQEDBB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:466-61-5 "CAS Registry Number"
xref: KEGG COMPOUND:C09883 "KEGG COMPOUND"
xref: KEGG COMPOUND:466-61-5 "CAS Registry Number"
xref: Beilstein:14682 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35639
is_a: CHEBI:26515

[Term]
id: CHEBI:2433
name: acrifoline
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKDOONPOQHRNLY-DVAKLYJDBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:664-24-4 "CAS Registry Number"
xref: KEGG COMPOUND:C09850 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:6597

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUKCLPPRYNXRAF-VTYCOLDWBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:6892989 "Beilstein Registry Number"
is_a: CHEBI:38526
is_a: CHEBI:26515

[Term]
id: CHEBI:36285
name: nupharidine
alt_id: CHEBI:329557
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HISDAJRMKAJROU-PTNZTPPNBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1216715 "Beilstein Registry Number"
xref: Beilstein:18873 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTRZJAQTFNGSJM-BDFAEJNJBA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38526
is_a: CHEBI:26515

[Term]
id: CHEBI:26147
name: piperidine alkaloid
synonym: "piperidine alkaloids" EXACT [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" EXACT [ChemIDplus:]
synonym: "(2S)-2-propylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-(+)-Coniine" EXACT [ChemIDplus:]
synonym: "(S)-beta-Propylpiperidine" EXACT [ChemIDplus:]
synonym: "Coniine" EXACT [KEGG COMPOUND:]
synonym: "(+)-Coniine" EXACT [KEGG COMPOUND:]
synonym: "C8H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC[C@H]1CCCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDNUANOUGZGEPO-QMMMGPOBBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:79906 "Beilstein Registry Number"
xref: KEGG COMPOUND:458-88-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06523 "KEGG COMPOUND"
is_a: CHEBI:26147

[Term]
id: CHEBI:32
name: (+)-N-methylconiine
synonym: "Methylconiine" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUBHREGSQFAWDJ-VIFPVBQEBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:35305-13-6 "CAS Registry Number"
xref: Beilstein:79936 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10159 "KEGG COMPOUND"
xref: ChemIDplus:35305-13-6 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:28322

[Term]
id: CHEBI:28986
name: anabasine
alt_id: CHEBI:127846
alt_id: CHEBI:22540
alt_id: CHEBI:2695
def: "A piperidine alkaloid that has formula C10H14N2." []
synonym: "3-(piperidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-anabasine" EXACT [ChemIDplus:]
synonym: "Anabasine" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCC(NC1)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTXSIJUGVMTTMU-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13078-04-1 "CAS Registry Number"
xref: Beilstein:82639 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06180 "KEGG COMPOUND"
xref: KEGG COMPOUND:13078-04-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Anabasine" RELATED [ChemIDplus:]
synonym: "3-[(2S)-piperidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Anabasine" EXACT [KEGG COMPOUND:]
synonym: "Neonicotine" EXACT [ChemIDplus:]
synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCCN1)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTXSIJUGVMTTMU-JTQLQIEIBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:82637 "Beilstein Registry Number"
xref: KEGG COMPOUND:494-52-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:494-52-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11357 "KEGG COMPOUND"
xref: ChemIDplus:494-52-0 "CAS Registry Number"
is_a: CHEBI:28986

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INQCTYQIXKBOAE-HVZOBAMXBF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26147
is_a: CHEBI:38529

[Term]
id: CHEBI:9951
name: veratramine
alt_id: CHEBI:562884
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MALFODICFSIXPO-KFKQDBFTBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10829 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-70-8 "CAS Registry Number"
xref: Beilstein:55515 "Beilstein Registry Number"
xref: ChemIDplus:60-70-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36374

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMHNVGKPQLKSHM-CZYKHXBRBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70832-04-1 "CAS Registry Number"
xref: Beilstein:1555440 "Beilstein Registry Number"
is_a: CHEBI:26147
is_a: CHEBI:38529

[Term]
id: CHEBI:8217
name: pinidine
def: "A piperidine alkaloid that has formula C9H17N." []
synonym: "(-)-Pinidine" EXACT [KEGG COMPOUND:]
synonym: "Piperidine, 2-methyl-6-(1-propenyl)-, (2R-(2alpha,6alpha(E)))-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXQRNYIKPJXYLU-ZHBVTVBMBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:501-02-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10165 "KEGG COMPOUND"
xref: Beilstein:2065 "Beilstein Registry Number"
xref: ChemIDplus:501-02-0 "CAS Registry Number"
is_a: CHEBI:26147

[Term]
id: CHEBI:26416
name: pyridine alkaloid
synonym: "pyridine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:22315

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGDIDUFQYHRMPR-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2055-23-4 "CAS Registry Number"
is_a: CHEBI:26416
is_a: CHEBI:38208

[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" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCC(=O)c1ccc(O)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMLOUOBDBGOHHR-YHMJCDSICV" EXACT InChIKey [ChEBI:]
xref: UM-BBD:7424-35-3 "CAS Registry Number"
xref: ChEBI:c0472 "UM-BBD compID"
xref: KEGG COMPOUND:C01297 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37753
is_a: CHEBI:38182
relationship: is_conjugate_base_of CHEBI:58682

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJJLAXLRPLCXNT-VPQZEOPVCO" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0469 "UM-BBD compID"
relationship: has_functional_parent CHEBI:37753
is_a: CHEBI:23793

[Term]
id: CHEBI:18723
name: nicotine
alt_id: CHEBI:127418
def: "A pyrrolidine alkaloid that has formula C10H14N2." []
synonym: "Nicotin" EXACT [ChEBI:]
synonym: "(RS)-nicotine" EXACT [UM-BBD:]
synonym: "(R,S)-nicotine" EXACT [ChemIDplus:]
synonym: "3-(1-methylpyrrolidin-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nikotin" EXACT [ChEBI:]
synonym: "(+-)-nicotine" EXACT [ChemIDplus:]
synonym: "C10H14N2" RELATED FORMULA [ChEBI:]
synonym: "CN1CCCC1c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNICXCGAKADSCV-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:82108 "Beilstein Registry Number"
xref: Beilstein:82111 "Beilstein Registry Number"
xref: ChemIDplus:22083-74-5 "CAS Registry Number"
xref: UM-BBD:c0468 "UM-BBD compID"
xref: DrugBank:DB00184 "DrugBank"
is_a: CHEBI:26456
is_a: CHEBI:26416
is_a: CHEBI:46775

[Term]
id: CHEBI:17688
name: (S)-nicotine
alt_id: CHEBI:100115
alt_id: CHEBI:474026
alt_id: CHEBI:14653
alt_id: CHEBI:343330
alt_id: CHEBI:7562
alt_id: CHEBI:25536
alt_id: CHEBI:44268
def: "A nicotine that has formula C10H14N2." []
synonym: "L(-)-nicotine" EXACT [IUBMB:]
synonym: "(-)-nicotine" EXACT [ChemIDplus:]
synonym: "3-(N-methylpyrollidino)pyridine" EXACT [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" EXACT [IUBMB:]
synonym: "3-(2-(N-methylpyrrolidinyl))pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(-)-nicotine" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-nicotine" EXACT [UniProt:]
synonym: "Nicotine" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-(1-methylpyrrolidin-2-yl)pyridine" EXACT [KEGG COMPOUND:]
synonym: "(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE" EXACT [MSDchem:]
synonym: "C10H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCN1C)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNICXCGAKADSCV-JTQLQIEIBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3604351 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:54-11-5 "CAS Registry Number"
xref: Beilstein:82109 "Beilstein Registry Number"
xref: DrugBank:DB00184 "DrugBank"
xref: KEGG COMPOUND:C00745 "KEGG COMPOUND"
xref: KEGG COMPOUND:54-11-5 "CAS Registry Number"
xref: ChemIDplus:54-11-5 "CAS Registry Number"
xref: MSDchem:NCT "MSDchem"
is_a: CHEBI:18723
relationship: is_enantiomer_of CHEBI:39162
relationship: has_role CHEBI:22917

[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" EXACT [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" EXACT [UM-BBD:]
synonym: "l-6-hydroxynicotine" EXACT [UM-BBD:]
synonym: "(S)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:]
synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCCN1C)c1ccc(O)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-IIRYSFAPDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:7870799 "Beilstein Registry Number"
xref: UM-BBD:c0471 "UM-BBD compID"
xref: KEGG COMPOUND:C01056 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17688
relationship: is_enantiomer_of CHEBI:18226

is_a: CHEBI:24729

[Term]
id: CHEBI:24729
name: 6-hydroxynicotine
alt_id: CHEBI:213212
synonym: "5-(1-methylpyrrolidin-2-yl)pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14N2O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCCC1c1ccc(O)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-NDKGDYFDCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:880718 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:18723

[Term]
id: CHEBI:18226
name: (R)-6-hydroxynicotine
alt_id: CHEBI:18676
alt_id: CHEBI:334
alt_id: CHEBI:12408
def: "A 6-hydroxynicotine that has formula C10H14N2O." []
synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-1H-pyridin-2-one" EXACT [UM-BBD:]
synonym: "(R)-5-(1-methyl-pyrrolidin-2-yl)-pyridin-2-ol" EXACT [UM-BBD:]
synonym: "5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-6-hydroxynicotine" EXACT [UM-BBD:]
synonym: "(R)-6-Hydroxynicotine" EXACT [KEGG COMPOUND:]
synonym: "(R)-6-hydroxynicotine" EXACT [UniProt:]
synonym: "C10H14N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCCN1C)c1ccc(O)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATRCOGLZUCICIV-RBOHGERDDM" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0470 "UM-BBD compID"
xref: KEGG COMPOUND:C03043 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:39162
relationship: is_enantiomer_of CHEBI:17532
relationship: is_conjugate_base_of CHEBI:58413
is_a: CHEBI:24729

[Term]
id: CHEBI:28313
name: nornicotine
alt_id: CHEBI:25594
alt_id: CHEBI:7634
alt_id: CHEBI:100116
synonym: "1'-demethyl nicotine" EXACT [ChemIDplus:]
synonym: "l-nor-nicotine" EXACT [ChemIDplus:]
synonym: "(S)-1'-demethylnicotine" EXACT [NIST Chemistry WebBook:]
synonym: "S-(-)-nornicotine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYKUKUCHPMASKF-VIFPVBQEBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:81966 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:494-97-3 "CAS Registry Number"
xref: ChemIDplus:494-97-3 "CAS Registry Number"
xref: KEGG COMPOUND:494-97-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06524 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:18723

[Term]
id: CHEBI:39162
name: (R)-nicotine
alt_id: CHEBI:106228
def: "A nicotine that has formula C10H14N2." []
synonym: "d-nicotine" EXACT [ChemIDplus:]
synonym: "pseudonicotine" EXACT [ChemIDplus:]
synonym: "3-[(2R)-1-methylpyrrolidin-2-yl]pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-nicotine" EXACT [ChemIDplus:]
synonym: "(R)-3-(1-methyl-2-pyrrolidinyl)pyridine" EXACT [ChemIDplus:]
synonym: "C10H14N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCN1C)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNICXCGAKADSCV-SNVBAGLBBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:82110 "Beilstein Registry Number"
xref: ChemIDplus:25162-00-9 "CAS Registry Number"
xref: ChemIDplus:4666243 "Beilstein Registry Number"
is_a: CHEBI:18723
relationship: is_enantiomer_of CHEBI:17688

[Term]
id: CHEBI:30734
name: nicotine N(1')-oxide
def: "A pyrrolidine N-oxide that has formula C10H14N2O." []
synonym: "Nicotine 1-N-oxide" EXACT [ChemIDplus:]
synonym: "3-(1-methyl-1-oxidopyrrolidin-2-yl)pyridine" EXACT [ChEBI:]
synonym: "1-methyl-2-(3-pyridyl)pyrrolidine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-2-(3-pyridyl)-2,3,4,5-tetrahydropyrrol-1-olate" EXACT [ChEBI:]
synonym: "Nicotine-1'-N-oxide" EXACT [ChemIDplus:]
synonym: "C10H14N2O" RELATED FORMULA [ChEBI:]
synonym: "C[N+]1([O-])CCCC1c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWFBQHICRCUQJJ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:63551-14-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:18723
is_a: CHEBI:46772

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMIAGCONYJPMDY-MCLCTUEFBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:4946284 "Beilstein Registry Number"
xref: ChemIDplus:33458-64-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFMYKKJPSVFBKJ-BGOPWFHYBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:5419708 "Beilstein Registry Number"
is_a: CHEBI:38528
is_a: CHEBI:26416

[Term]
id: CHEBI:18043
name: ricinine
alt_id: CHEBI:8853
alt_id: CHEBI:26574
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: "Ricinine" EXACT [KEGG COMPOUND:]
synonym: "1,2-dihydro-4-methoxy-1-methyl-2-oxo-3-pyridimecarbonitrile" EXACT [ChEBI:]
synonym: "ricinine" EXACT [UniProt:]
synonym: "C8H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccn(C)c(=O)c1C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PETSAYFQSGAEQY-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:524-40-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01526 "KEGG COMPOUND"
is_a: CHEBI:26416
is_a: CHEBI:38183
is_a: CHEBI:18379

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3/t7-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHQQRIUYLMXDPP-ZETCQYMHBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09910 "KEGG COMPOUND"
xref: KEGG COMPOUND:524-03-8 "CAS Registry Number"
xref: Beilstein:81308 "Beilstein Registry Number"
is_a: CHEBI:37940
is_a: CHEBI:26416

[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" EXACT [ChEBI:]
synonym: "Indole alkaloid" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06073 "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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZBFPDQKWUWUCK-SFUBKHQQBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:31148-60-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08433 "KEGG COMPOUND"
is_a: CHEBI:38958

[Term]
id: CHEBI:3181
name: bromocriptine
alt_id: CHEBI:107065
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" EXACT [ChemIDplus:]
synonym: "bromocriptine" RELATED INN [ChemIDplus:]
synonym: "Bromocriptine" EXACT [KEGG COMPOUND:]
synonym: "bromocryptine" EXACT [IUPHAR:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman" EXACT [IUPAC:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman" EXACT [IUPAC:]
synonym: "2-bromo-alpha-ergocryptine" EXACT [Patent:]
synonym: "2-bromo-alpha-ergokryptin" EXACT [ChemIDplus:]
synonym: "2-bromo-alpha-ergokryptine" EXACT [ChemIDplus:]
synonym: "bromocriptinum" EXACT 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: "bromoergocriptine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZVBMTJYIDMWIL-SRXMRUCYDK" EXACT InChIKey [ChEBI:]
xref: Patent:US3752814 "Patent"
xref: ChemIDplus:25614-03-3 "CAS Registry Number"
xref: KEGG DRUG:D03165 "KEGG DRUG"
xref: DrugBank:DB01200 "DrugBank"
xref: KEGG COMPOUND:C06856 "KEGG COMPOUND"
xref: Beilstein:741357 "Beilstein Registry Number"
xref: Patent:DE1926045 "Patent"
xref: KEGG COMPOUND:25614-03-3 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36185
is_a: CHEBI:38958

[Term]
id: CHEBI:3182
name: bromocriptine methanesulfonate
def: "A methanesulfonate salt that has formula C33H44BrN5O8S." []
synonym: "Parlodel" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "2-bromo-alpha-ergocryptine mesylate" EXACT [ChemIDplus:]
synonym: "bromocriptine mesylate" EXACT [ChemIDplus:]
synonym: "bromocriptine mesilate" EXACT [KEGG DRUG:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman methanesulfonate" EXACT [IUPAC:]
synonym: "(5'alpha)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-2'-(propan-2-yl)-3',6',18-trioxoergotaman methanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pravidel" EXACT BRAND_NAME [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h35H;2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOJMTMIRQRDZMT-MXTIOCAADG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6048116 "Beilstein Registry Number"
xref: KEGG DRUG:D00780 "KEGG DRUG"
xref: ChemIDplus:22260-51-1 "CAS Registry Number"
is_a: CHEBI:38037
relationship: has_part CHEBI:3181
relationship: has_role CHEBI:48407

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H26N5O6/h27,31H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEKKREMMIOJMRO-MNNYUQCJDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:10747312 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC25H26N5O7/h27,31H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOXFPJITBOPKPN-XVARCHHODY" EXACT 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)" EXACT [ChemIDplus:]
synonym: "Alcuronum" EXACT [ChemIDplus:]
synonym: "Alloferine" EXACT [ChemIDplus:]
synonym: "N,N'-Diallylnortoxiferinium" EXACT [ChemIDplus:]
synonym: "4,4'-Didemethyl-4,4'-di-2-propenyl-toxiferine I (9CI)" EXACT [ChemIDplus:]
synonym: "(1R,3aR,9Z,10S,11aS,12R,14aR,20Z,21S,22aS)-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-diethanopyrrolo[2'',3'':4',4a']carbazolo[9',1':5,6,7][1,5]diazocino[1,2,3-lm]pyrrolo[2,3-d]carbazole-1,12-diium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diallyltoxiferine" EXACT [ChemIDplus:]
synonym: "Diallylnortoxiferine" EXACT [ChemIDplus:]
synonym: "C44H50N4O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12C[C@@]3([H])[C@]4(CC[N@@+]3(CC=C)C\\C1=C\\CO)C1N(\\C=C3/C5N(\\C=C2/1)c1ccccc1[C@@]51CC[N@@+]2(CC=C)C\\C(=C\\CO)[C@]3([H])C[C@@]12[H])c1ccccc41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUQUYTSLDVKIOF-GPBQPRMPBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4101239 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: ChemIDplus:23214-96-2 "CAS Registry Number"
is_a: CHEBI:38958

[Term]
id: CHEBI:28462
name: ajmaline
alt_id: CHEBI:622990
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" EXACT [ChemIDplus:]
synonym: "ajmaline" EXACT [UniProt:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJDRUOGAGYHKKD-RQBLFBSQBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4360-12-7 "CAS Registry Number"
xref: KEGG COMPOUND:4360-12-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06542 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:58567
is_a: CHEBI:38958
relationship: has_parent_hydride CHEBI:37673

[Term]
id: CHEBI:7621
name: norajmaline
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@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N[C@@]24[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIOAYNMZFIHQNS-DEKAJGEMBM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11810 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28462

[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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJONLKUQHMDAFG-UAWDQXROBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:893162 "Beilstein Registry Number"
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:23943
name: ergot alkaloid
synonym: "ergot alkaloids" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZMAHZAQMKNJIG-LILDFLRNCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4706032 "Beilstein Registry Number"
xref: Beilstein:554154 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZMAHZAQMKNJIG-VXFSZPBADE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4706034 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C16H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=C[C@H]1N[C@@H](Cc2c[nH]c3cccc1c23)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZMAHZAQMKNJIG-WVSIMCTPDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4706035 "Beilstein Registry Number"
is_a: CHEBI:23325

[Term]
id: CHEBI:25904
name: peptide ergot alkaloid
is_a: CHEBI:23943

[Term]
id: CHEBI:38484
name: ergoline
alt_id: CHEBI:35503
alt_id: CHEBI:23326
def: "An ergot alkaloid that has formula C14H16N2." []
synonym: "(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline" EXACT [IUPAC:]
synonym: "ergoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H16N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])CCCN2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHGUXDUPXYFCTE-ZWNOBZJWBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:478-88-6 "CAS Registry Number"
is_a: CHEBI:38482
is_a: CHEBI:38958
is_a: CHEBI:23943

[Term]
id: CHEBI:2215
name: 6-methylergoline
alt_id: CHEBI:395575
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNDATQSUZGLGQT-BXUZGUMPBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4255779 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07540 "KEGG COMPOUND"
xref: Beilstein:4461333 "Beilstein Registry Number"
xref: KEGG COMPOUND:109922-46-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:38484

[Term]
id: CHEBI:6604
name: lysergic acid
synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8beta)-9,10-didehydro-6-methylergoline-8-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAGRKAFMISFKIO-XAVACUSODU" EXACT InChIKey [ChEBI:]
xref: Beilstein:90713 "Beilstein Registry Number"
xref: ChemIDplus:82-58-6 "CAS Registry Number"
xref: KEGG COMPOUND:82-58-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07541 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:2215

[Term]
id: CHEBI:4820
name: ergocornine
relationship: has_parent_hydride CHEBI:38484

[Term]
id: CHEBI:34502
name: 9,10-dihydroergocornine methanesulfonate
relationship: has_functional_parent CHEBI:4820
is_a: CHEBI:38037

[Term]
id: CHEBI:4819
name: lysergamide
alt_id: CHEBI:482948
synonym: "lysergic acid amide" EXACT [ChemIDplus:]
synonym: "(+)-lysergamide" EXACT [ChemIDplus:]
synonym: "(8R)-9,10-didehydro-6-methylergoline-8-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lysergamide" EXACT [KEGG COMPOUND:]
synonym: "Ergine" EXACT [KEGG COMPOUND:]
synonym: "9,10-didehydro-6-methylergoline-8beta-carboxamide" EXACT [ChEBI:]
synonym: "C16H17N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GENAHGKEFJLNJB-JIODRUFPDZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:478-94-4 "CAS Registry Number"
xref: KEGG COMPOUND:C09160 "KEGG COMPOUND"
xref: Beilstein:90708 "Beilstein Registry Number"
xref: KEGG COMPOUND:478-94-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:38484

[Term]
id: CHEBI:6605
name: lysergic acid diethylamide
alt_id: CHEBI:100601
synonym: "Lysergide" EXACT [KEGG COMPOUND:]
synonym: "Lysergsaeurediaethylamid" EXACT [ChEBI:]
synonym: "D-lysergic acid diethylamide" EXACT [ChemIDplus:]
synonym: "(+)-LSD" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-diethyl-D-lysergamide" EXACT [ChemIDplus:]
synonym: "N,N-diethyllysergamide" EXACT [NIST Chemistry WebBook:]
synonym: "LSD 25" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-diethyl-(+)-lysergamide" EXACT [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" EXACT [ChEBI:]
synonym: "LSD" EXACT [KEGG COMPOUND:]
synonym: "C20H25N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N(CC)CC)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAYOSLLFUXYJDT-RDTXWAMCBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07542 "KEGG COMPOUND"
xref: Beilstein:94179 "Beilstein Registry Number"
xref: ChemIDplus:50-37-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-37-3 "CAS Registry Number"
xref: KEGG COMPOUND:50-37-3 "CAS Registry Number"
relationship: has_role CHEBI:35499
relationship: has_functional_parent CHEBI:4819

[Term]
id: CHEBI:4826
name: ergotamine
alt_id: CHEBI:102203
def: "An ergot alkaloid that has formula C33H35N5O5." []
synonym: "(5'alpha)-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione" EXACT [NIST Chemistry WebBook:]
synonym: "Ergotamin" EXACT [ChemIDplus:]
synonym: "ergotaminum" EXACT INN [ChEBI:]
synonym: "(5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ergotamine" EXACT [KEGG COMPOUND:]
synonym: "ergotamine" RELATED INN [ChEBI:]
synonym: "12'-hydroxy-2'-methyl-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione" EXACT [NIST Chemistry WebBook:]
synonym: "ergotamina" EXACT INN [ChEBI:]
synonym: "C33H35N5O5" 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](Cc5ccccc5)C(=O)N5CCC[C@@]25[H])C1=O)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C33H35N5O5/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/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCGSFFUVFURLIX-BVQILUDADE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07544 "KEGG COMPOUND"
xref: DrugBank:DB00696 "DrugBank"
xref: NIST Chemistry WebBook:113-15-5 "CAS Registry Number"
xref: ChemIDplus:113-15-5 "CAS Registry Number"
xref: Beilstein:78890 "Beilstein Registry Number"
xref: KEGG DRUG:D07906 "KEGG DRUG"
xref: KEGG COMPOUND:113-15-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36185
is_a: CHEBI:23943
relationship: has_role CHEBI:50514

[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" EXACT [ChemIDplus:]
synonym: "(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NESVMZOPWPCFAU-AOWIACDKDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:561-94-4 "CAS Registry Number"
xref: Beilstein:102152 "Beilstein Registry Number"
xref: KEGG COMPOUND:561-94-4 "CAS Registry Number"
xref: KEGG COMPOUND:C09167 "KEGG COMPOUND"
is_a: CHEBI:23943
relationship: has_parent_hydride CHEBI:36185

[Term]
id: CHEBI:28572
name: rescinnamine
alt_id: CHEBI:8807
alt_id: CHEBI:603213
alt_id: CHEBI:26530
def: "An indole alkaloid that has formula C35H42N2O9." []
synonym: "Tsuruselpi S" EXACT 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" EXACT [ChemIDplus:]
synonym: "3,4,5-Trimethoxycinnamoyl methyl reserpate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZLZWPPUNLXJEA-QEGASFHIBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:75328 "Beilstein Registry Number"
xref: KEGG DRUG:D00198 "KEGG DRUG"
xref: DrugBank:DB01180 "DrugBank"
xref: KEGG COMPOUND:24815-24-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06540 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35631
is_a: CHEBI:38958

[Term]
id: CHEBI:27358
name: yohimban alkaloid
is_a: CHEBI:38958

[Term]
id: CHEBI:35631
name: yohimban
alt_id: CHEBI:252149
def: "A yohimban alkaloid that has formula C19H24N2." []
synonym: "deoxyohimbol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUPDIHMJFPDGMY-DEYYWGMABF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:523-06-8 "CAS Registry Number"
xref: Beilstein:90731 "Beilstein Registry Number"
xref: ChemIDplus:4909341 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZHQOLWNBFSHQZ-YALINYFNBQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZHQOLWNBFSHQZ-NUXNZHGMBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:92823 "Beilstein Registry Number"
is_a: CHEBI:35637

[Term]
id: CHEBI:35633
name: yohimbic acid
alt_id: CHEBI:347706
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" EXACT [ChEBI:]
synonym: "yohimbinic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AADVZSXPNRLYLV-RMHCSKTLDC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:522-87-2 "CAS Registry Number"
xref: Beilstein:96991 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:35636
is_a: CHEBI:27358

[Term]
id: CHEBI:10093
name: yohimbine
alt_id: CHEBI:115191
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" EXACT [NIST Chemistry WebBook:]
synonym: "Yohimbine" EXACT [KEGG COMPOUND:]
synonym: "(+)-yohimbine" EXACT [NIST Chemistry WebBook:]
synonym: "yohimbic acid methyl ester" EXACT [ChemIDplus:]
synonym: "quebrachine" EXACT [ChemIDplus:]
synonym: "methyl 17alpha-hydroxyyohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Yohimbin" EXACT [ChemIDplus:]
synonym: "Johimbin" EXACT [ChEBI:]
synonym: "aphrodine" EXACT [ChemIDplus:]
synonym: "corynine" EXACT [ChemIDplus:]
synonym: "Quebrachin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-SCYLSFHTBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4720812 "Beilstein Registry Number"
xref: KEGG COMPOUND:146-48-5 "CAS Registry Number"
xref: KEGG DRUG:D08685 "KEGG DRUG"
xref: KEGG COMPOUND:C09256 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:146-48-5 "CAS Registry Number"
xref: Beilstein:97276 "Beilstein Registry Number"
xref: ChemIDplus:146-48-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:35633
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:48279
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZHQOLWNBFSHQZ-FLTUCWPJBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:92822 "Beilstein Registry Number"
xref: ChemIDplus:439-70-3 "CAS Registry Number"
is_a: CHEBI:35637

[Term]
id: CHEBI:46690
name: reserpic acid
alt_id: CHEBI:541406
def: "A yohimban alkaloid that has formula C22H28N2O5." []
synonym: "reserpinolic acid" EXACT [ChemIDplus:]
synonym: "18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVHNBFFHWQQPLL-FBZZRKJTDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83-60-3 "CAS Registry Number"
xref: Beilstein:98529 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:97273 "Beilstein Registry Number"
is_a: CHEBI:27358

[Term]
id: CHEBI:48562
name: rauwolscine
alt_id: CHEBI:106593
def: "A methyl 17-hydroxy-20xi-yohimban-16-carboxylate that has formula C21H26N2O3." []
synonym: "methyl (16beta,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" EXACT [ChemIDplus:]
synonym: "17alpha-hydroxy-20alpha-yohimban-16beta-carboxylic acid methyl ester" EXACT [ChemIDplus:]
synonym: "alpha-yohimbine" EXACT [ChemIDplus:]
synonym: "rauwolscine" EXACT [IUPHAR:]
synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16beta-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoyohimbine" EXACT [IUPHAR:]
synonym: "mesoyohimbine" EXACT [IUPHAR:]
synonym: "corynanthidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-DIRVCLHFBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:97277 "Beilstein Registry Number"
xref: ChemIDplus:131-03-3 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Alloyohimbin" EXACT [ChemIDplus:]
synonym: "methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "alloyohimbine" EXACT [ChemIDplus:]
synonym: "methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLGXFZZNTVWLAY-FJDMERLMBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:97278 "Beilstein Registry Number"
xref: ChemIDplus:522-94-1 "CAS Registry Number"
is_a: CHEBI:48565

[Term]
id: CHEBI:37697
name: indolocarbazole alkaloid
synonym: "indolocarbazoles" RELATED [ChEBI:]
synonym: "indolocarbazole alkaloids" EXACT [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:15738
name: staurosporine
alt_id: CHEBI:9252
alt_id: CHEBI:15106
alt_id: CHEBI:45788
alt_id: CHEBI:473381
def: "An indolocarbazole alkaloid that has formula C28H26N4O3." []
synonym: "(+)-Staurosporine" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKSZLNNOFSGOKW-PULLEYNNDJ" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB02010 "DrugBank"
xref: ChemIDplus:62996-74-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02079 "KEGG COMPOUND"
xref: KEGG COMPOUND:62996-74-1 "CAS Registry Number"
is_a: CHEBI:37697
relationship: has_role CHEBI:37700
is_a: CHEBI:38165
is_a: CHEBI:51915


[Term]
id: CHEBI:15692
name: 3'-demethylstaurosporine
alt_id: CHEBI:11677
alt_id: CHEBI:1337
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFYYWLWHOINTHH-ZZMSKVDCDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07349 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15738


[Term]
id: CHEBI:39082
name: linkable staurosporine analogue
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39-40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTWUHUOPQPMWEM-YHDWCJKPDH" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:15738

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRHCMLXIWSVGT-RBSFLKMABT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38482
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSEMHSZOXZYLBH-IHETXDGRBQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:38486
name: aspidospermidine
alt_id: CHEBI:35791
alt_id: CHEBI:623054
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAAIPCQYJYPITK-NCXUSEDFBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1587608 "Beilstein Registry Number"
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:28463
name: aspidospermine
alt_id: CHEBI:2889
alt_id: CHEBI:22665
relationship: has_parent_hydride CHEBI:38486

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDPQLCFGLBGHDF-IZKMSSHQBT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXXKGILOHWFLII-WASXRUECBE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:10015
name: vobasine
synonym: "3-oxovobasan-17-oic acid, methyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYPMTMPLTVSOBU-WGRGEXIDBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2134-83-0 "CAS Registry Number"
xref: ChemIDplus:2134-83-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09253 "KEGG COMPOUND"
xref: Beilstein:95955 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36372

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIZBUQBFRLEIBW-LXFCCGDJBM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:9775
name: tubulosine
alt_id: CHEBI:565123
alt_id: CHEBI:622254
alt_id: CHEBI:581867
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRVWIILYWSBUMC-PRUVNFMMBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2632-29-3 "CAS Registry Number"
xref: ChemIDplus:2632-29-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09248 "KEGG COMPOUND"
xref: Beilstein:772464 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36379

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYXFLLCQSGSEMS-MOPGFXCFBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:890345 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LASSIAMIDDUFEO-SBNOTTFPBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:755909 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSTHOTMJAIHSME-RKOGWWSCBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5410712 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIBZWCCWSCCFBB-MKCYZYCBBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1589859 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNZUAMRYQXIWSR-RUAUHYFQBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:891201 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLHICAHYXYIJFE-QVUQGWAFBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:758913 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYHCUPNFCQEQJQ-ZKHWTIRYBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:759382 "Beilstein Registry Number"
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:9036
name: sarpagine
synonym: "raupin" EXACT [ChemIDplus:]
synonym: "10,17-sarpagandiol" EXACT [ChemIDplus:]
synonym: "Sarpagine" EXACT [KEGG COMPOUND:]
synonym: "sarpagan-10,17-diol" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTVQHYQGTTVKDE-CGNJPCSLBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:9293389 "Beilstein Registry Number"
xref: ChemIDplus:482-68-8 "CAS Registry Number"
xref: KEGG COMPOUND:482-68-8 "CAS Registry Number"
xref: KEGG COMPOUND:C09239 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:36312

[Term]
id: CHEBI:16060
name: 10-deoxysarpagine
alt_id: CHEBI:11301
alt_id: CHEBI:696
synonym: "sarpagan-17-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sarpagan-17-ol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXTDUGOBAOLMED-HDFJDURCBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:604-99-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11635 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:9036

[Term]
id: CHEBI:32185
name: tazettine
alt_id: CHEBI:605280
def: "An indole alkaloid fundamental parent that has formula C18H21NO5." []
synonym: "sekisanolin" EXACT [ChemIDplus:]
synonym: "sekisanoline" EXACT [ChemIDplus:]
synonym: "Sekisanin" EXACT [ChemIDplus:]
synonym: "Tazettine" EXACT [KEGG COMPOUND:]
synonym: "ungernine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLWAQARRNQVEHD-PBZHRCKQBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:507-79-9 "CAS Registry Number"
xref: Beilstein:96615 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12179 "KEGG COMPOUND"
xref: ChemIDplus:507-79-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "18-oxayohimban" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxayohimban" EXACT [IUPAC:]
synonym: "C18H22N2O" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCOC[C@@]1([H])CN1CCc3c([nH]c4ccccc34)[C@]1([H])C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAGIJETXYAHUIP-AHIWAGSCBK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:9119
name: serpentine
def: "An alkaloid purified from roots of Rauvolfia serpentina." []
synonym: "methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate" EXACT [IUPAC:]
synonym: "Serpentine (alkaloid)" EXACT [KEGG COMPOUND:]
synonym: "Serpentine" EXACT [KEGG COMPOUND:]
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" EXACT [ChemIDplus:]
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" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYTGDNHDOZPMIW-VBNZEHGJBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5421116 "Beilstein Registry Number"
xref: KEGG COMPOUND:18786-24-8 "CAS Registry Number"
xref: KEGG COMPOUND:C09241 "KEGG COMPOUND"
xref: ChemIDplus:18786-24-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35638

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKTOXAGUZWAECL-RBUKOAKNBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:34697 "Beilstein Registry Number"
is_a: CHEBI:38482
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRLCVRYKAFDXKU-YGOSVGOTBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09215 "KEGG COMPOUND"
xref: ChemIDplus:481-87-8 "CAS Registry Number"
xref: Beilstein:26631 "Beilstein Registry Number"
xref: KEGG COMPOUND:481-87-8 "CAS Registry Number"
xref: Beilstein:5753131 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C19H26N2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12C[C@H](CC)[C@@H](CC)CN1CCc1c2[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRMJWKVAHZDIHE-DEYYWGMABW" EXACT InChIKey [ChEBI:]
xref: Beilstein:89894 "Beilstein Registry Number"
is_a: CHEBI:38482
is_a: CHEBI:38958

[Term]
id: CHEBI:27776
name: geissospermine
alt_id: CHEBI:24203
alt_id: CHEBI:5284
relationship: has_parent_hydride CHEBI:35653
relationship: has_parent_hydride CHEBI:33637

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXFSUTOLIGTJLJ-QXGSTGNEBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38482
is_a: CHEBI:38958

[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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGRTUYYPROFOFX-ZMUQRAOQBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:44534 "Beilstein Registry Number"
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
alt_id: CHEBI:477156
synonym: "strychnidin-10-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Strychnin" EXACT [ChemIDplus:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMGVPVSNSZLJIA-FVWCLLPLBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:57-24-9 "CAS Registry Number"
xref: Beilstein:52979 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:57-24-9 "CAS Registry Number"
xref: Gmelin:117894 "Gmelin Registry Number"
xref: KEGG COMPOUND:57-24-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06522 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:36337
relationship: has_role CHEBI:33289

[Term]
id: CHEBI:5623
name: harman
is_a: CHEBI:38958
is_a: CHEBI:38482

[Term]
id: CHEBI:28121
name: harmine
alt_id: CHEBI:5624
alt_id: CHEBI:24477
relationship: has_parent_hydride CHEBI:5623

[Term]
id: CHEBI:27943
name: harmalol
alt_id: CHEBI:5622
alt_id: CHEBI:24476
relationship: has_parent_hydride CHEBI:5623

[Term]
id: CHEBI:28172
name: harmaline
alt_id: CHEBI:5621
alt_id: CHEBI:24475
relationship: has_parent_hydride CHEBI:5623

[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" EXACT [ChEBI:]
synonym: "vinca alkaloid" EXACT [ChEBI:]
synonym: "vincaleukoblastines" EXACT [ChEBI:]
is_a: CHEBI:38958

[Term]
id: CHEBI:28445
name: vincristine
alt_id: CHEBI:9987
alt_id: CHEBI:242808
alt_id: CHEBI:27289
def: "A vinca alkaloid that has formula C46H56N4O10." []
synonym: "22-oxovincaleukoblastine" EXACT IUPAC_NAME [IUPAC:]
synonym: "leurocristine" EXACT [ChemIDplus:]
synonym: "Vincristine" EXACT [KEGG COMPOUND:]
synonym: "22-Oxovincaleukoblastine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGWKCGZFUXNPDA-XQKSVPLYBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4779289 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07204 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-22-7 "CAS Registry Number"
xref: ChemIDplus:57-22-7 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:27375
is_a: CHEBI:27288

[Term]
id: CHEBI:36373
name: vindesine
alt_id: CHEBI:465111
def: "A vinca alkaloid that has formula C43H55N5O7." []
synonym: "desacetylvinblastine amide" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C43H55N5O7" RELATED FORMULA [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h44H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHJUWIANJFBDHT-ZRQMQZBUDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:7162300 "Beilstein Registry Number"
xref: ChemIDplus:53643-48-4 "CAS Registry Number"
is_a: CHEBI:27288
relationship: has_functional_parent CHEBI:27375

[Term]
id: CHEBI:27375
name: vincaleukoblastine
alt_id: CHEBI:9983
alt_id: CHEBI:27287
alt_id: CHEBI:46447
alt_id: CHEBI:128853
def: "A vinca alkaloid that has formula C46H58N4O9." []
synonym: "vincaleukoblastine" EXACT IUPAC_NAME [IUPAC:]
synonym: "VLB" EXACT [ChemIDplus:]
synonym: "Vinblastine" EXACT [KEGG COMPOUND:]
synonym: "(2ALPHA,2'BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLASTINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXLYSJRDGCGARV-XQKSVPLYBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4779207 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07201 "KEGG COMPOUND"
xref: KEGG COMPOUND:865-21-4 "CAS Registry Number"
xref: ChemIDplus:865-21-4 "CAS Registry Number"
xref: MSDchem:VLB "MSDchem"
is_a: CHEBI:27288
is_a: CHEBI:38482

[Term]
id: CHEBI:480999
name: vinorelbine
def: "A vinca alkaloid with a norvinblastine skeleton." []
synonym: "vinorelbinum" EXACT INN [DrugBank:]
synonym: "vinorelbina" EXACT INN [DrugBank:]
synonym: "Nor-5'-anhydrovinblastine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBABOYUKABKIAF-GHYRFKGUBN" EXACT InChIKey [ChEBI:]
xref: DrugBank:71486-22-1 "CAS Registry Number"
xref: ChemIDplus:71486-22-1 "CAS Registry Number"
xref: Patent:US4307100 "Patent"
xref: DrugBank:DB00361 "DrugBank"
xref: Beilstein:9035861 "Beilstein Registry Number"
xref: KEGG DRUG:D08680 "KEGG DRUG"
xref: Patent:JP8031096 "Patent"
xref: KEGG DRUG:71486-22-1 "CAS Registry Number"
is_a: CHEBI:27288
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:17037
name: geissoschizine
alt_id: CHEBI:5282
alt_id: CHEBI:14292
alt_id: CHEBI:24201
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)-" EXACT [ChemIDplus:]
synonym: "Geissoschizine" EXACT [KEGG COMPOUND:]
synonym: "geissoschizine" EXACT [UniProt:]
synonym: "C21H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12C[C@H](C(C=O)C(=O)OC)\\C(CN1CCc1c2[nH]c2ccccc12)=C/C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUOFTPXWUVYOOQ-LZNZQLKFBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:439-66-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02151 "KEGG COMPOUND"
is_a: CHEBI:38958

[Term]
id: CHEBI:17294
name: 4,21-dehydrogeissoschizine
alt_id: CHEBI:11918
alt_id: CHEBI:20259
alt_id: CHEBI:1738
synonym: "methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H23N2O3/h24H/q+1/b13-3-,17-12-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUHFIPBCFIPFJM-DTTAKABIDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:73385-56-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03677 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17037


[Term]
id: CHEBI:27795
name: beta-erythroidine
alt_id: CHEBI:10416
alt_id: CHEBI:22839
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:28948
name: gramine
alt_id: CHEBI:24428
alt_id: CHEBI:5531
is_a: CHEBI:38631
is_a: CHEBI:38958

[Term]
id: CHEBI:24921
name: isoquinoline alkaloid
synonym: "isoquinoline alkaloids" EXACT [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:22315

[Term]
id: CHEBI:25418
name: morphinane alkaloid
is_a: CHEBI:24921

[Term]
id: CHEBI:17303
name: morphine
alt_id: CHEBI:25419
alt_id: CHEBI:7001
alt_id: CHEBI:106005
alt_id: CHEBI:44202
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: "(5alpha,6alpha)-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol" EXACT [NIST Chemistry WebBook:]
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "morphium" EXACT [ChemIDplus:]
synonym: "Morphin" EXACT [ChemIDplus:]
synonym: "morphinum" EXACT [ChemIDplus:]
synonym: "morfina" EXACT [ChEBI:]
synonym: "(-)-morphine" EXACT [ChemIDplus:]
synonym: "Morphia" EXACT [ChemIDplus:]
synonym: "(5alpha,6alpha)-17-methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diol" EXACT [ChEBI:]
synonym: "(5R,6S,9R,13S,14R)-4,5-epoxy-N-methyl-7-morphinen-3,6-diol" EXACT [ChemIDplus:]
synonym: "Morphine" EXACT [KEGG COMPOUND:]
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" EXACT [MSDchem:]
synonym: "morphine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQJCRHHNABKAKU-KBQPJGBKBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:93704 "Beilstein Registry Number"
xref: CiteXplore:17667569 "PubMed citation"
xref: DrugBank:DB00295 "DrugBank"
xref: NIST Chemistry WebBook:57-27-2 "CAS Registry Number"
xref: ChemIDplus:57-27-2 "CAS Registry Number"
xref: KEGG COMPOUND:57-27-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01516 "KEGG COMPOUND"
xref: MSDchem:MOI "MSDchem"
relationship: has_role CHEBI:35482
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649
relationship: has_role CHEBI:50136

is_a: CHEBI:25418

[Term]
id: CHEBI:16315
name: morphinone
alt_id: CHEBI:526683
alt_id: CHEBI:7004
alt_id: CHEBI:14623
alt_id: CHEBI:25420
def: "A morphinane alkaloid that has formula C17H17NO3." []
synonym: "Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one" EXACT [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: "morphinone" EXACT [UniProt:]
synonym: "C17H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFBSOANQDDTNGJ-YNHQPCIGBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01735 "KEGG COMPOUND"
xref: ChemIDplus:467-02-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17303

is_a: CHEBI:25418

[Term]
id: CHEBI:27808
name: heroin
alt_id: CHEBI:24528
alt_id: CHEBI:572505
alt_id: CHEBI:5680
synonym: "17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-3,6alpha-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6-Diacetylmorphine" EXACT [ChemIDplus:]
synonym: "O,O'-Diacetylmorphine" EXACT [ChemIDplus:]
synonym: "Diacetylmorphine" EXACT [ChemIDplus:]
synonym: "7,8-Dihydro-4,5-alpha-epoxy-17-methylmorphinan-3,6-alpha-diol diacetate" EXACT [ChemIDplus:]
synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate (ester)" EXACT [NIST Chemistry WebBook:]
synonym: "Heroin" EXACT [KEGG COMPOUND:]
synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVGLGOZIDCSQPN-PVHGPHFFBL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:561-27-3 "CAS Registry Number"
xref: ChemIDplus:561-27-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06534 "KEGG COMPOUND"
xref: KEGG COMPOUND:561-27-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17303

[Term]
id: CHEBI:16714
name: codeine
alt_id: CHEBI:3803
alt_id: CHEBI:553835
alt_id: CHEBI:569511
alt_id: CHEBI:14006
alt_id: CHEBI:106167
alt_id: CHEBI:23348
def: "A morphinane alkaloid that has formula C18H21NO3." []
synonym: "codeine anhydrous" EXACT [DrugBank:]
synonym: "morphine monomethyl ether" EXACT [ChemIDplus:]
synonym: "O(3)-methylmorphine" EXACT [ChemIDplus:]
synonym: "morphine 3-methyl ether" EXACT [ChemIDplus:]
synonym: "morphine-3-methyl ether" EXACT [ChemIDplus:]
synonym: "l-codeine" EXACT [ChemIDplus:]
synonym: "Codicept" EXACT BRAND_NAME [DrugBank:]
synonym: "Coducept" EXACT BRAND_NAME [DrugBank:]
synonym: "codeine" RELATED INN [ChEBI:]
synonym: "methylmorphine" EXACT [ChemIDplus:]
synonym: "codeine" RELATED INN [ChEBI:]
synonym: "Codein" EXACT [ChEBI:]
synonym: "7,8-didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol" EXACT [NIST Chemistry WebBook:]
synonym: "codeina" EXACT INN [ChEBI:]
synonym: "3-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6alpha-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol" EXACT [KEGG COMPOUND:]
synonym: "Codeine" EXACT [KEGG COMPOUND:]
synonym: "codeine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OROGSEYTTFOCAN-DNJOTXNNBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:94996 "Beilstein Registry Number"
xref: Beilstein:5768734 "Beilstein Registry Number"
xref: Gmelin:232454 "Gmelin Registry Number"
xref: CiteXplore:2215478 "PubMed citation"
xref: DrugBank:DB00318 "DrugBank"
xref: NIST Chemistry WebBook:76-57-3 "CAS Registry Number"
xref: Beilstein:5303198 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06174 "KEGG COMPOUND"
xref: KEGG COMPOUND:76-57-3 "CAS Registry Number"
xref: ChemIDplus:76-57-3 "CAS Registry Number"
relationship: has_role CHEBI:35482
relationship: has_functional_parent CHEBI:17303

is_a: CHEBI:38164
is_a: CHEBI:25418

[Term]
id: CHEBI:18399
name: codeinone
alt_id: CHEBI:23349
alt_id: CHEBI:526639
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" EXACT [KEGG COMPOUND:]
synonym: "Codeinone" EXACT [KEGG COMPOUND:]
synonym: "codeinone" EXACT [UniProt:]
synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYYVYLMBEZUESM-CMKMFDCUBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:467-13-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06171 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17303
is_a: CHEBI:24921
relationship: is_conjugate_base_of CHEBI:58473

[Term]
id: CHEBI:17225
name: salutaridine
alt_id: CHEBI:26598
alt_id: CHEBI:526586
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" EXACT [ChemIDplus:]
synonym: "Salutaridine" EXACT [KEGG COMPOUND:]
synonym: "5,6,8,14-Tetradehydro-4-hydroxy-3,6-dimethoxy-17-methyl-morphinan-7-one" EXACT [KEGG COMPOUND:]
synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVTRUVGBZQJVTF-YJYMSZOUBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1630083 "Beilstein Registry Number"
xref: Beilstein:4788633 "Beilstein Registry Number"
xref: ChemIDplus:1936-18-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05179 "KEGG COMPOUND"
xref: KEGG COMPOUND:1936-18-1 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35649

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-QWYDSHIEBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1552911 "Beilstein Registry Number"
is_a: CHEBI:25418
relationship: has_parent_hydride CHEBI:35649

[Term]
id: CHEBI:18373
name: (7S)-salutaridinol
alt_id: CHEBI:26599
alt_id: CHEBI:15063
alt_id: CHEBI:1994
alt_id: CHEBI:526587
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" EXACT [ChEBI:]
synonym: "Salutaridinol" EXACT [KEGG COMPOUND:]
synonym: "5,6,8,14-Tetradehydro-3,6-dimethoxy-17-methyl-morphinan-4,7-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-TYILLQQXBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1552912 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05220 "KEGG COMPOUND"
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:12253
alt_id: CHEBI:2279
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNOMLUPMYHAJIY-KUDFPVQQBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:6826994 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05322 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18373


[Term]
id: CHEBI:38103
name: (7R)-salutaridinol
def: "A salutaridinol that has formula C19H23NO4." []
synonym: "7-epi-salutaridinol" EXACT [ChEBI:]
synonym: "salutaridinol-I" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLSADFZHWMEBHH-LPMFXHHGBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1552913 "Beilstein Registry Number"
is_a: CHEBI:26600

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAXVFBXDYWQFN-XHSDSOJGBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1375527 "Beilstein Registry Number"
is_a: CHEBI:25418
is_a: CHEBI:38515

[Term]
id: CHEBI:7510
name: neopinone
def: "A morphinane alkaloid that has formula C18H19NO3." []
synonym: "Neopinone" EXACT [KEGG COMPOUND:]
synonym: "3-methoxy-17-methyl-8,14-didehydro-4,5-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C(=O)CC=C35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJVKMVSYTWPNGA-UWPQDFKNBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:44050 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06172 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35649
is_a: CHEBI:25418
is_a: CHEBI:38164

[Term]
id: CHEBI:7459
name: naloxone
alt_id: CHEBI:106902
def: "A morphinane alkaloid that has formula C19H21NO4." []
synonym: "naloxonum" EXACT INN [DrugBank:]
synonym: "Naloxone" EXACT [KEGG COMPOUND:]
synonym: "3,14-dihydroxy-17-(prop-2-en-1-yl)-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "naloxona" EXACT INN [DrugBank:]
synonym: "1-N-Allyl-14-hydroxynordihydromorphinone" EXACT [ChemIDplus:]
synonym: "17-allyl-3,14-dihydroxy-4,5alpha-epoxymorphinan-6-one" EXACT [ChEBI:]
synonym: "naloxone" RELATED INN [ChemIDplus:]
synonym: "C19H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZHSEJADLWPNLE-GRGSLBFTBH" EXACT InChIKey [ChEBI:]
xref: Patent:US3254088 "Patent"
xref: KEGG COMPOUND:C07252 "KEGG COMPOUND"
xref: Beilstein:1089071 "Beilstein Registry Number"
xref: Patent:GB939287 "Patent"
xref: KEGG COMPOUND:465-65-6 "CAS Registry Number"
xref: ChemIDplus:465-65-6 "CAS Registry Number"
xref: DrugBank:DB01183 "DrugBank"
relationship: has_parent_hydride CHEBI:35649
is_a: CHEBI:38164
is_a: CHEBI:25418
relationship: has_role CHEBI:50137

[Term]
id: CHEBI:5790
name: hydromorphone
alt_id: CHEBI:519580
def: "A morphinane alkaloid that has formula C17H19NO3." []
synonym: "hydromorphone" RELATED INN [WHO MedNet:]
synonym: "7,8-Dihydromorphinone" EXACT [ChemIDplus:]
synonym: "Dihydromorfinon" EXACT [ChemIDplus:]
synonym: "Idromorfone" EXACT [ChemIDplus:]
synonym: "Hydromorphone" EXACT [KEGG COMPOUND:]
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" EXACT [ChemIDplus:]
synonym: "hydromorphonum" EXACT INN [WHO MedNet:]
synonym: "(-)-(5R)-4,5-Epoxy-3-hydroxy-9alpha-methylmorphinan-6-one" EXACT [ChemIDplus:]
synonym: "hidromorfona" EXACT INN [WHO MedNet:]
synonym: "4,5alpha-Epoxy-3-hydroxy-17-methyl-6-morphinanone" EXACT [ChemIDplus:]
synonym: "Dimorphone" EXACT [ChemIDplus:]
synonym: "Dihydromorphinone" EXACT [ChemIDplus:]
synonym: "Hydromorfona" EXACT [ChemIDplus:]
synonym: "4,5-Epoxy-3-hydroxy-17-methylmorphinan-6-one" EXACT [ChemIDplus:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(O)ccc5C[C@H]1N(C)CC[C@@]23c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVLOADHCBXTIJK-YNHQPCIGBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:466-99-9 "CAS Registry Number"
xref: Patent:US2654756 "Patent"
xref: KEGG COMPOUND:C07042 "KEGG COMPOUND"
xref: DrugBank:DB00327 "DrugBank"
xref: Beilstein:42553 "Beilstein Registry Number"
xref: Patent:US2628962 "Patent"
xref: Patent:US2649454 "Patent"
is_a: CHEBI:25418
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:50136

[Term]
id: CHEBI:121459
name: naltrexone
alt_id: CHEBI:177992
alt_id: CHEBI:7465
alt_id: CHEBI:136315
alt_id: CHEBI:171210
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" EXACT [ChemIDplus:]
synonym: "17-(Cyclopropylmethyl)-4,5alpha-epoxy-3,14-dihydroxymorphinan-6-one" EXACT [ChemIDplus:]
synonym: "Naltrexone" EXACT [KEGG COMPOUND:]
synonym: "17-(Cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-one" EXACT [ChemIDplus:]
synonym: "N-Cyclopropylmethyl-14-hydroxydihydromorphinone" EXACT [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)CC6CC6" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQCKKXVULJGBQN-XFWGSAIBBM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05113 "KEGG DRUG"
xref: ChemIDplus:16590-41-3 "CAS Registry Number"
xref: Beilstein:3596648 "Beilstein Registry Number"
xref: Patent:US3332950 "Patent"
xref: KEGG COMPOUND:C07253 "KEGG COMPOUND"
xref: DrugBank:DB00704 "DrugBank"
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649
is_a: CHEBI:25418
relationship: has_role CHEBI:50137

[Term]
id: CHEBI:7454
name: nalbuphine
alt_id: CHEBI:177207
def: "An organic heteropentacyclic compound that has formula C21H27NO4." []
synonym: "nalbufina" EXACT INN [WHO MedNet:]
synonym: "nalbuphine" RELATED INN [WHO MedNet:]
synonym: "N-cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol" EXACT [ChemIDplus:]
synonym: "nalbuphinum" EXACT 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(CCN3CC6CCC6)c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NETZHAKZCGBWSS-CEDHKZHLBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07251 "KEGG COMPOUND"
xref: Patent:US3393197 "Patent"
xref: Patent:GB1119270 "Patent"
xref: Beilstein:4566620 "Beilstein Registry Number"
xref: ChemIDplus:20594-83-6 "CAS Registry Number"
xref: DrugBank:DB00844 "DrugBank"
is_a: CHEBI:38164
relationship: has_parent_hydride CHEBI:35649
relationship: has_role CHEBI:50137

[Term]
id: CHEBI:5779
name: hydrocodone
alt_id: CHEBI:488373
def: "An organic heteropentacyclic compound that has formula C18H21NO3." []
synonym: "Hydrocodone" EXACT [KEGG COMPOUND:]
synonym: "hydrocodone" RELATED INN [ChemIDplus:]
synonym: "hidrocodona" EXACT INN [WHO MedNet:]
synonym: "Hydrocone" EXACT [ChemIDplus:]
synonym: "hydrocodone" RELATED INN [WHO MedNet:]
synonym: "Idrocodone" EXACT [ChemIDplus:]
synonym: "4,5-alpha-Epoxy-3-methoxy-17-methylmorphinan-6-one" EXACT [ChemIDplus:]
synonym: "Dihydrocodeinone" EXACT [KEGG COMPOUND:]
synonym: "Hydrocodon" EXACT [ChemIDplus:]
synonym: "hydrocodonum" EXACT INN [WHO MedNet:]
synonym: "Hydroconum" EXACT [ChemIDplus:]
synonym: "3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-Dihydrocodeinone" EXACT [ChemIDplus:]
synonym: "Dihydrocodeinone" EXACT [ChemIDplus:]
synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLPOLZWFYMWNKH-CMKMFDCUBC" EXACT InChIKey [ChEBI:]
xref: Patent:US2715626 "Patent"
xref: Beilstein:94193 "Beilstein Registry Number"
xref: Patent:DE415097 "Patent"
xref: DrugBank:DB00956 "DrugBank"
xref: Patent:DE623821 "Patent"
xref: KEGG COMPOUND:C08024 "KEGG COMPOUND"
xref: ChemIDplus:125-29-1 "CAS Registry Number"
is_a: CHEBI:38164
relationship: has_role CHEBI:50136
relationship: has_role CHEBI:35482
relationship: has_parent_hydride CHEBI:35649

[Term]
id: CHEBI:7852
name: oxycodone
alt_id: CHEBI:127624
def: "An organic heteropentacyclic compound that has formula C18H21NO4." []
synonym: "Dihydroxycodeinone" EXACT [ChemIDplus:]
synonym: "oxycodone" RELATED INN [WHO MedNet:]
synonym: "Dihydro-14-hydroxycodeinone" EXACT [ChemIDplus:]
synonym: "Dihydrohydroxycodeinone" EXACT [ChemIDplus:]
synonym: "oxicodona" EXACT INN [WHO MedNet:]
synonym: "Oxycodone" EXACT [KEGG COMPOUND:]
synonym: "14-hydroxy-3-methoxy-17-methyl-4,5alpha-epoxymorphinan-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-14-Hydroxydihydrocodeinone" EXACT [ChemIDplus:]
synonym: "oxycodonum" EXACT INN [WHO MedNet:]
synonym: "4,5-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" EXACT [ChemIDplus:]
synonym: "oxycodone" RELATED INN [ChemIDplus:]
synonym: "4,5alpha-Epoxy-14-hydroxy-3-methoxy-17-methylmorphinan-6-one" EXACT [ChemIDplus:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRUQQQPBMZOVGD-XFKAJCMBBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76-42-6 "CAS Registry Number"
xref: KEGG DRUG:D05312 "KEGG DRUG"
xref: KEGG COMPOUND:C08018 "KEGG COMPOUND"
xref: Beilstein:43446 "Beilstein Registry Number"
xref: DrugBank:DB00497 "DrugBank"
is_a: CHEBI:38164
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:50136
relationship: has_parent_hydride CHEBI:35649

[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: "dextrorphane" EXACT INN [ChemIDplus:]
synonym: "d-3-hydroxy-N-methylmorphinan" EXACT [ChemIDplus:]
synonym: "dextrorphanum" EXACT INN [ChemIDplus:]
synonym: "(+)-3-hydroxy-N-methylmorphinan" EXACT [ChemIDplus:]
synonym: "C17H23NO" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12CCCC[C@]11CCN(C)[C@H]2Cc2ccc(O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAQUASYNZVUNQP-PVAVHDDUBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:88093 "Beilstein Registry Number"
xref: ChemIDplus:125-73-5 "CAS Registry Number"
is_a: CHEBI:25418

[Term]
id: CHEBI:32645
name: dextrorphan O-glucosiduronic acid
synonym: "17-methyl-9alpha,13alpha,14alpha-morphinan-3-yl D-glucopyranosiduronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "dextrorphan O-glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQAUTKINOXBFCA-OKDYNRBWDN" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:29133

[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" EXACT [ChemIDplus:]
synonym: "delta-Methorphan" EXACT [ChemIDplus:]
synonym: "C18H25NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12CCCC[C@@]11CCN(C)[C@@H]2Cc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKXZASYAUGDDCJ-CGTJXYLNBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:125-71-3 "CAS Registry Number"
xref: KEGG COMPOUND:125-71-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06947 "KEGG COMPOUND"
is_a: CHEBI:25418

[Term]
id: CHEBI:9519
name: thebaine
alt_id: CHEBI:526637
def: "A morphinane alkaloid that has formula C19H21NO3." []
synonym: "(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan" EXACT [NIST Chemistry WebBook:]
synonym: "3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan" EXACT IUPAC_NAME [IUPAC:]
synonym: "paramorphine" EXACT [ChemIDplus:]
synonym: "4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien" EXACT [ChemIDplus:]
synonym: "(5R,9R,13S)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien" EXACT [ChemIDplus:]
synonym: "3-O-methyl-oripavin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQXXSQDCDRQNQE-VMDGZTHMBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:48337 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:115-37-7 "CAS Registry Number"
xref: ChemIDplus:115-37-7 "CAS Registry Number"
xref: Beilstein:6489807 "Beilstein Registry Number"
xref: KEGG COMPOUND:115-37-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06173 "KEGG COMPOUND"
is_a: CHEBI:25418

[Term]
id: CHEBI:4912
name: etorphine
def: "A morphinane alkaloid that has formula C25H33NO4." []
synonym: "etorphine" RELATED INN [ChEBI:]
synonym: "etorphinum" EXACT INN [ChEBI:]
synonym: "19-Propylorvinol" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "etorfina" EXACT INN [ChEBI:]
synonym: "7alpha-Etorphine" EXACT [ChemIDplus:]
synonym: "Tetrahydro-7-alpha-(2-hydroxy-2-pentyl)-6,14-endo-ethenooripavine" EXACT [ChemIDplus:]
synonym: "etorphine" RELATED INN [ChemIDplus:]
synonym: "7-alpha-(1-(R)-Hydroxy-1-methylbutyl)-6,14-endo-ethenotetrahydrooripavine" EXACT [ChemIDplus:]
synonym: "C25H33NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C[C@]23C=C[C@]1(OC)[C@@H]4Oc5cccc6C[C@H]2N(C)CC[C@@]34c56)[C@](C)(O)CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRHQPCRIZNMZIZ-MASJHSKDBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4920991 "Beilstein Registry Number"
xref: Patent:US3763167 "Patent"
xref: KEGG COMPOUND:C11793 "KEGG COMPOUND"
xref: ChemIDplus:14521-96-1 "CAS Registry Number"
xref: DrugBank:DB01497 "DrugBank"
xref: Patent:BE618392 "Patent"
xref: Patent:GB937214 "Patent"
is_a: CHEBI:30879
relationship: has_role CHEBI:35482
is_a: CHEBI:25418

[Term]
id: CHEBI:53579
name: pholcodine
def: "A derivative of morphine having a 2-morpholinoethyl group at the 3-position." []
synonym: "Morpholinylethylmorphine" EXACT [NIST Chemistry WebBook:]
synonym: "3-(2-(4-Morpholinyl)ethyl)morphine" EXACT [ChemIDplus:]
synonym: "3-Morpholylaethylmorphin" EXACT [ChemIDplus:]
synonym: "3-(2-Morpholinoethyl)morphine" EXACT [NIST Chemistry WebBook:]
synonym: "pholcodine" RELATED INN [KEGG DRUG:]
synonym: "pholcodinum" EXACT INN [ChemIDplus:]
synonym: "7,8-Didehydro-4,5-alpha-epoxy-17-methyl-3-(2-morpholinoethoxy)morphinan-6-alpha-ol" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "Tetrahydro-1,4-oxazinylmethylcodeine" EXACT [ChemIDplus:]
synonym: "beta-Morpholinoethylmorphine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPFAJKDEDBRFOS-FKQDBXSBBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:509-67-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:509-67-1 "CAS Registry Number"
xref: CiteXplore:17667569 "PubMed citation"
xref: KEGG DRUG:D07385 "KEGG DRUG"
xref: KEGG DRUG:509-67-1 "CAS Registry Number"
xref: Beilstein:63383 "Beilstein Registry Number"
is_a: CHEBI:38164
is_a: CHEBI:25418
relationship: has_role CHEBI:51177
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:50136

[Term]
id: CHEBI:3216
name: buprenorphine
alt_id: CHEBI:166254
alt_id: CHEBI:392860
alt_id: CHEBI:554138
alt_id: CHEBI:526777
alt_id: CHEBI:572740
alt_id: CHEBI:327411
alt_id: CHEBI:656608
alt_id: CHEBI:489640
alt_id: CHEBI:453763
alt_id: CHEBI:143179
def: "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. It is a more potent and longer lasting analgesic than morphine." []
synonym: "buprenorphine" RELATED INN [ChemIDplus:]
synonym: "2-(N-cyclopropylmethyl-4,5alpha-epoxy-3-hydroxy-6-methoxy-6,14-endo-ethanomorphinan-6alpha-yl)-3,3-dimethyl-2-butanol" EXACT [ChemIDplus:]
synonym: "21-cyclopropyl-7alpha-[(S)-1-hydroxy-1,2,2-trimethylpropyl]-6,14-endo-ethano-6,7,8,14-tetrahydrooripavine" EXACT [ChemIDplus:]
synonym: "Buprenorphine" EXACT [KEGG COMPOUND:]
synonym: "buprenorfina" EXACT INN [ChemIDplus:]
synonym: "buprenorphinum" EXACT INN [ChemIDplus:]
synonym: "17-cyclopropylmethyl-4,5alpha-epoxy-7alpha-((S)-1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-endo-ethanomorphinan-3-ol" EXACT [ChemIDplus:]
synonym: "(-)-buprenorphine" EXACT [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" EXACT [ChEMBL:]
synonym: "C29H41NO4" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMRJXGBAOAMLHD-IHFGGWKQBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08007 "KEGG COMPOUND"
xref: Beilstein:6182863 "Beilstein Registry Number"
xref: Patent:GB1136214 "Patent"
xref: DrugBank:DB00921 "DrugBank"
xref: KEGG COMPOUND:52485-79-7 "CAS Registry Number"
xref: ChemIDplus:52485-79-7 "CAS Registry Number"
xref: KEGG DRUG:D07132 "KEGG DRUG"
xref: Patent:US3433791 "Patent"
xref: ChEMBL:17887741 "PubMed citation"
xref: ChEMBL:16650985 "PubMed citation"
xref: ChEMBL:10649968 "PubMed citation"
is_a: CHEBI:25418
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:55322
relationship: has_role CHEBI:59282
relationship: has_role CHEBI:59283

[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" EXACT INN [ChemIDplus:]
synonym: "(-)-17-(cyclobutylmethyl)morphinan-3,14-diol" EXACT [ChemIDplus:]
synonym: "(-)-butorphanol" EXACT [ChEBI:]
synonym: "butorphanolum" EXACT INN [ChemIDplus:]
synonym: "17-(cyclobutylmethyl)morphinan-3,14-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "butorphanol" RELATED INN [ChemIDplus:]
synonym: "(-)-N-cyclobutylmethyl-3,14-dihydroxymorphinan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFKLAQQSCNILHL-QHAWAJNXBI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D03197 "KEGG DRUG"
xref: Patent:US3819635 "Patent"
xref: ChemIDplus:42408-82-2 "CAS Registry Number"
xref: Patent:DE2243961 "Patent"
xref: Patent:US3775414 "Patent"
xref: KEGG COMPOUND:C06863 "KEGG COMPOUND"
xref: DrugBank:DB00611 "DrugBank"
xref: KEGG COMPOUND:42408-82-2 "CAS Registry Number"
xref: Beilstein:8134188 "Beilstein Registry Number"
xref: ChEMBL:6767032 "PubMed citation"
xref: ChEMBL:6796691 "PubMed citation"
xref: ChEMBL:7192744 "PubMed citation"
xref: ChEMBL:6166748 "PubMed citation"
xref: ChEMBL:6114178 "PubMed citation"
is_a: CHEBI:25418
relationship: has_role CHEBI:35482
relationship: has_role CHEBI:55322
relationship: has_role CHEBI:59282

[Term]
id: CHEBI:22750
name: benzylisoquinoline alkaloid
synonym: "benzylisoquinoline alkaloids" EXACT [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:123157
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" EXACT [KEGG COMPOUND:]
synonym: "Tetrahydropapaveroline" EXACT [KEGG COMPOUND:]
synonym: "Norlaudanosoline" EXACT [KEGG COMPOUND:]
synonym: "C16H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABXZOXDTHTTZJW-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:313061 "Beilstein Registry Number"
xref: ChemIDplus:4747-99-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06350 "KEGG COMPOUND"
is_a: CHEBI:22750
is_a: CHEBI:26901
is_a: CHEBI:24923

[Term]
id: CHEBI:28651
name: (S)-norlaudanosoline
alt_id: CHEBI:363345
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABXZOXDTHTTZJW-LBPRGKRZBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4710748 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02916 "KEGG COMPOUND"
is_a: CHEBI:28770
relationship: is_enantiomer_of CHEBI:27702

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHMGJTZOFARRHB-ZDUSSCGKBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4910287 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06517 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28651
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQTCGADWPORGNB-AWEZNQCLBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06518 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28651
is_a: CHEBI:17048

[Term]
id: CHEBI:27702
name: (R)-norlaudanosoline
alt_id: CHEBI:18693
alt_id: CHEBI:348
alt_id: CHEBI:363781
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABXZOXDTHTTZJW-GFCCVEGCBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4710747 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06351 "KEGG COMPOUND"
is_a: CHEBI:28770
relationship: is_enantiomer_of CHEBI:28651

[Term]
id: CHEBI:15944
name: 6-O-methylnorlaudanosoline
alt_id: CHEBI:12198
alt_id: CHEBI:363702
alt_id: CHEBI:2223
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHMGJTZOFARRHB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3625035 "Beilstein Registry Number"
xref: ChemIDplus:64710-33-4 "CAS Registry Number"
xref: KEGG COMPOUND:C05203 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28770


[Term]
id: CHEBI:35920
name: berbaman
def: "A benzylisoquinoline alkaloid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXOFVPWKAMNEHO-XZWHSSHBBU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35506
is_a: CHEBI:38515
is_a: CHEBI:22750
is_a: CHEBI:26901

[Term]
id: CHEBI:36327
name: tubocuraran
def: "A benzylisoquinoline alkaloid 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYUGMJOCKSHVAU-XZWHSSHBBR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38515
is_a: CHEBI:22750
is_a: CHEBI:26901

[Term]
id: CHEBI:9774
name: tubocurarine
alt_id: CHEBI:178834
alt_id: CHEBI:303627
def: "A benzylisoquinoline alkaloid muscle relaxant which constitutes the active component of curare." []
synonym: "(+)-tubocurarine" EXACT [ChemIDplus:]
synonym: "d-tubocurarine" EXACT [ChEBI:]
synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tubocurarin" EXACT [ChemIDplus:]
synonym: "Tubocurarine" EXACT [KEGG COMPOUND:]
synonym: "7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraranium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC37H41N2O6/h40-41H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFJZZMVDLULRGK-PQZLGKJWDW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2215478 "PubMed citation"
xref: KEGG COMPOUND:C07547 "KEGG COMPOUND"
xref: Beilstein:3898737 "Beilstein Registry Number"
xref: CiteXplore:6196640 "PubMed citation"
xref: ChemIDplus:57-95-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36327
is_a: CHEBI:22750

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDABVSXGAMFQQH-XZWHSSHBBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05177 "KEGG COMPOUND"
xref: KEGG COMPOUND:485-18-7 "CAS Registry Number"
is_a: CHEBI:26901
is_a: CHEBI:22750

is_a: CHEBI:24923

[Term]
id: CHEBI:46816
name: norreticuline
alt_id: CHEBI:31032
alt_id: CHEBI:25596
alt_id: CHEBI:363286
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" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CC2NCCc3cc(OC)c(O)cc23)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVEMXQCEJGGXJB-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13168-51-9 "CAS Registry Number"
xref: Beilstein:1550529 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12329 "KEGG COMPOUND"
is_a: CHEBI:24923
is_a: CHEBI:26901
is_a: CHEBI:22750

[Term]
id: CHEBI:28658
name: (R)-norreticuline
alt_id: CHEBI:18694
alt_id: CHEBI:363802
alt_id: CHEBI:349
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" EXACT [ChEBI:]
synonym: "(R)-Norreticuline" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc23)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVEMXQCEJGGXJB-CQSZACIVBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4711682 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06516 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28611
is_a: CHEBI:46816

[Term]
id: CHEBI:28611
name: (S)-norreticuline
alt_id: CHEBI:363807
alt_id: CHEBI:438
alt_id: CHEBI:18795
def: "A norreticuline that has formula C18H21NO4." []
synonym: "(-)-norreticuline" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVEMXQCEJGGXJB-AWEZNQCLBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1550530 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06520 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:28658
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
alt_id: CHEBI:547605
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" EXACT [KEGG COMPOUND:]
synonym: "(+)-Demethylcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "(+)-demethylcoclaurine" EXACT [ChEBI:]
synonym: "6,7-dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" EXACT [ChEBI:]
synonym: "(R)-norcoclaurine" EXACT [ChEBI:]
synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc23)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-CQSZACIVBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06347 "KEGG COMPOUND"
xref: KEGG COMPOUND:106032-53-5 "CAS Registry Number"
is_a: CHEBI:25591

[Term]
id: CHEBI:18418
name: (RS)-norcoclaurine
alt_id: CHEBI:18714
alt_id: CHEBI:361
alt_id: CHEBI:122875
alt_id: CHEBI:11021
def: "A norcoclaurine that has formula C16H17NO3." []
synonym: "(+-)-Demethylcoclaurine" EXACT [ChemIDplus:]
synonym: "(+-)-Norcoclaurine" EXACT [ChemIDplus:]
synonym: "(+-)-1,2,3,4-Tetrahydro-1-((4-hydroxyphenyl)methyl)-6,7-isoquinolinediol" EXACT [ChemIDplus:]
synonym: "Higenamine" EXACT [ChemIDplus:]
synonym: "1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-O-Demethylcoclaurine" EXACT [ChemIDplus:]
synonym: "(R,S)-Norcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "Norcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5843-65-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06346 "KEGG COMPOUND"
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:547606
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-norcoclaurine" EXACT [UniProt:]
synonym: "C16H17NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZRCQWQRFZITDX-AWEZNQCLBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06160 "KEGG COMPOUND"
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:534375
alt_id: CHEBI:18682
def: "A coclaurine that has formula C17H19NO3." []
synonym: "d-Coclaurine" EXACT [ChemIDplus:]
synonym: "(1R)-1-(4-hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Coclaurine" EXACT [ChemIDplus:]
synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" EXACT [KEGG COMPOUND:]
synonym: "Machiline" EXACT [KEGG COMPOUND:]
synonym: "(R)-Coclaurine" EXACT [KEGG COMPOUND:]
synonym: "6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN[C@H](Cc3ccc(O)cc3)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-OAHLLOKOBS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2196-60-3 "CAS Registry Number"
xref: Beilstein:1546873 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06349 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:15950
is_a: CHEBI:23347

[Term]
id: CHEBI:18417
name: (RS)-coclaurine
alt_id: CHEBI:18713
alt_id: CHEBI:545133
alt_id: CHEBI:564030
alt_id: CHEBI:11020
alt_id: CHEBI:360
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" EXACT [KEGG COMPOUND:]
synonym: "Coclaurine" RELATED [KEGG COMPOUND:]
synonym: "6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCNC(Cc3ccc(O)cc3)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:486-39-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06348 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:58481
is_a: CHEBI:23347

[Term]
id: CHEBI:38818
name: N-methylcoclaurine
relationship: has_functional_parent CHEBI:23347

[Term]
id: CHEBI:17041
name: (S)-N-methylcoclaurine
alt_id: CHEBI:11057
alt_id: CHEBI:604317
alt_id: CHEBI:430
alt_id: CHEBI:18768
alt_id: CHEBI:11056
def: "A N-methylcoclaurine that has formula C18H21NO3." []
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" EXACT [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" EXACT [ChEBI:]
synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)cc3)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOKVLBSSPUTWLV-INIZCTEOBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05176 "KEGG COMPOUND"
xref: KEGG COMPOUND:3423-07-2 "CAS Registry Number"
is_a: CHEBI:38818


[Term]
id: CHEBI:16387
name: (R)-N-methylcoclaurine
alt_id: CHEBI:10993
alt_id: CHEBI:10992
alt_id: CHEBI:18677
alt_id: CHEBI:346
def: "A N-methylcoclaurine that has formula C18H21NO3." []
synonym: "(1R)-1-(4-hydroxybenzyl)-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" EXACT [ChEBI:]
synonym: "(R)-N-methylcoclaurine" EXACT [ChEBI:]
synonym: "(R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" EXACT [KEGG COMPOUND:]
synonym: "(R)-N-Methylcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "C18H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@H](Cc3ccccc3)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXBIVOUMLHWHLV-MRXNPFEDBB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:5096-70-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05243 "KEGG COMPOUND"
is_a: CHEBI:38818


[Term]
id: CHEBI:17079
name: (S)-3'-hydroxy-N-methylcoclaurine
alt_id: CHEBI:11678
alt_id: CHEBI:1344
alt_id: CHEBI:19850
alt_id: CHEBI:11040
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-3'-Hydroxy-N-methylcoclaurine" EXACT [KEGG COMPOUND:]
synonym: "3'-hydroxy-(S)-N-methylcoclaurine" EXACT [ChEBI:]
synonym: "3'-hydroxy-N-methyl-(S)-coclaurine" EXACT [ChEBI:]
synonym: "C18H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN(C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAUPWJBRVZCBQB-AWEZNQCLBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05202 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:23347


[Term]
id: CHEBI:15950
name: (S)-coclaurine
alt_id: CHEBI:11062
alt_id: CHEBI:416
alt_id: CHEBI:546094
def: "A coclaurine that has formula C17H19NO3." []
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-Coclaurine" EXACT [KEGG COMPOUND:]
synonym: "(S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol" EXACT [KEGG COMPOUND:]
synonym: "C17H19NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CCN[C@@H](Cc3ccc(O)cc3)c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVVKXRQZSRUVPY-HNNXBMFYBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4298111 "Beilstein Registry Number"
xref: ChemIDplus:486-39-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06161 "KEGG COMPOUND"
is_a: CHEBI:23347
relationship: is_enantiomer_of CHEBI:27482


[Term]
id: CHEBI:26533
name: reticuline
alt_id: CHEBI:562578
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6004801 "Beilstein Registry Number"
xref: Beilstein:95672 "Beilstein Registry Number"
xref: Beilstein:338033 "Beilstein Registry Number"
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:526584
alt_id: CHEBI:11012
alt_id: CHEBI:354
def: "A reticuline that has formula C19H23NO4." []
synonym: "(-)-reticuline" EXACT [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" EXACT [ChEBI:]
synonym: "(1R)-1,2,3,4-Tetrahydro-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-OAHLLOKOBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1553521 "Beilstein Registry Number"
xref: Beilstein:4716908 "Beilstein Registry Number"
xref: KEGG COMPOUND:3968-19-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05178 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16718

is_a: CHEBI:26533

[Term]
id: CHEBI:16718
name: (S)-reticuline
alt_id: CHEBI:11070
alt_id: CHEBI:12412
alt_id: CHEBI:499565
alt_id: CHEBI:441
alt_id: CHEBI:18800
def: "A reticuline that has formula C19H23NO4." []
synonym: "(+)-reticuline" EXACT [ChEBI:]
synonym: "(S)-(+)-reticuline" EXACT [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" EXACT [ChemIDplus:]
synonym: "L-(+)-Reticuline" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHLYRWXGMIUIHG-HNNXBMFYBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:485-19-8 "CAS Registry Number"
xref: Beilstein:95671 "Beilstein Registry Number"
xref: Beilstein:4299976 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02105 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:17428

is_a: CHEBI:26533

[Term]
id: CHEBI:18363
name: reticulinylium
alt_id: CHEBI:11143
alt_id: CHEBI:490
alt_id: CHEBI:18872
synonym: "7-hydroxy-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-3,4-dihydroisoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dehydroreticulinium" EXACT [UniProt:]
synonym: "1,2-Dehydroreticuline" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dehydroreticulinium" EXACT [KEGG COMPOUND:]
synonym: "3,4-dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-(methyl-14C)-isoquinolinium" EXACT [ChEBI:]
synonym: "1,2-dehydroreticuline" EXACT [ChEBI:]
synonym: "C19H22NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H22NO4/h21-22H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZALYXKJOOUDZCC-PHIXDROOCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06167 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:26533

[Term]
id: CHEBI:22754
name: berberine alkaloid
synonym: "berberine alkaloids" EXACT [ChEBI:]
synonym: "berberine alkaloid" EXACT [ChEBI:]
synonym: "berberines" EXACT [ChEBI:]
is_a: CHEBI:38512
is_a: CHEBI:24921

[Term]
id: CHEBI:16233
name: (S)-cheilanthifoline
alt_id: CHEBI:11061
alt_id: CHEBI:18774
alt_id: CHEBI:414
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 [ChEBI:]
synonym: "(6aS)-6,6a,11,14-tetrahydro-8-methoxy-12H-benzo[a]-1,3-benzodioxolo[4,5-g]quinolizim-9-ol" EXACT [ChEBI:]
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" EXACT [KEGG COMPOUND:]
synonym: "C19H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc(OC)c(O)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVXCQULKSPVRPK-HNNXBMFYBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:483-44-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05174 "KEGG COMPOUND"
is_a: CHEBI:22754

[Term]
id: CHEBI:17129
name: (S)-scoulerine
alt_id: CHEBI:18801
alt_id: CHEBI:442
alt_id: CHEBI:12413
alt_id: CHEBI:11071
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNWVMRVOBAFFMH-HNNXBMFYBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02106 "KEGG COMPOUND"
xref: KEGG COMPOUND:6451-73-6 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-Stylopine" EXACT [KEGG COMPOUND:]
synonym: "Stylopine" EXACT [KEGG COMPOUND:]
synonym: "6,7,12b,13e-tetrahydro-4H-bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizine" EXACT [ChEBI:]
synonym: "(S)-stylopine" EXACT [ChEBI:]
synonym: "C19H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc4OCOc4c3CN1CCc1cc3OCOc3cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXYJCYXWJGAKQY-HNNXBMFYBI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05175 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-39-9 "CAS Registry Number"
is_a: CHEBI:22754

[Term]
id: CHEBI:444
name: (S)-cis-N-methylstylopine
def: "A N-alkylated 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBUUKFRQPCPYPW-KKSFZXQIBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4723082 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06163 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:18285
is_a: CHEBI:50391

[Term]
id: CHEBI:16118
name: berberine
alt_id: CHEBI:41098
alt_id: CHEBI:3066
alt_id: CHEBI:13893
alt_id: CHEBI:22753
alt_id: CHEBI:166831
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" EXACT [IUPAC:]
synonym: "Berberin" EXACT [ChemIDplus:]
synonym: "9,10-dimethoxy-2,3-(methylenedioxy)-7,8,13,13a-tetradehydroberbinium" EXACT [ChEBI:]
synonym: "BERBERINE" EXACT [MSDchem:]
synonym: "Umbellatine" EXACT [KEGG COMPOUND:]
synonym: "Berberine" EXACT [KEGG COMPOUND:]
synonym: "berberine" EXACT [UniProt:]
synonym: "C20H18NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBHILYKTIRIUTE-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3570374 "Beilstein Registry Number"
xref: ChemIDplus:2086-83-1 "CAS Registry Number"
xref: MSDchem:BER "MSDchem"
xref: KEGG COMPOUND:2086-83-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00757 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:2086-83-1 "CAS Registry Number"
is_a: CHEBI:22754

[Term]
id: CHEBI:22998
name: canadine
alt_id: CHEBI:109283
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" EXACT [ChemIDplus:]
synonym: "9,10-dimethoxy-2,3-(methylenedioxy)berbine" EXACT [ChemIDplus:]
synonym: "tetrahydroberberine" EXACT [ChemIDplus:]
synonym: "xanthopuccine" EXACT [ChemIDplus:]
synonym: "Canadin" EXACT [ChemIDplus:]
synonym: "5,8,13,13a-tetrahydro-9,10-dimethoxy-6H-benzo(g)benzo-1,3-dioxolo(5,6-a)quinolizine" EXACT [ChemIDplus:]
synonym: "C20H21NO4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZTUIEROBZXUFA-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:96683 "Beilstein Registry Number"
xref: ChemIDplus:522-97-4 "CAS Registry Number"
is_a: CHEBI:22754

[Term]
id: CHEBI:16592
name: (S)-canadine
alt_id: CHEBI:11059
alt_id: CHEBI:11074
alt_id: CHEBI:413
alt_id: CHEBI:561801
alt_id: CHEBI:622620
alt_id: CHEBI:18773
def: "A canadine that has formula C20H21NO4." []
synonym: "canadine l-form" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(S)-Canadine" EXACT [KEGG COMPOUND:]
synonym: "(S)-Tetrahydroberberine" EXACT [KEGG COMPOUND:]
synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZTUIEROBZXUFA-INIZCTEOBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:96684 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03329 "KEGG COMPOUND"
xref: KEGG COMPOUND:5096-57-1 "CAS Registry Number"
xref: ChemIDplus:5096-57-1 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:18146
is_a: CHEBI:22998

[Term]
id: CHEBI:16512
name: (S)-N-methylcanadine
alt_id: CHEBI:15869
alt_id: CHEBI:12414
alt_id: CHEBI:18767
alt_id: CHEBI:429
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPABSWBNWMXCHM-LBOXEOMUBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4160644 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02915 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16592

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPABSWBNWMXCHM-JTSKRJEEBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4239338 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPABSWBNWMXCHM-HTAPYJJXBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4239337 "Beilstein Registry Number"
is_a: CHEBI:16512

[Term]
id: CHEBI:18146
name: (R)-canadine
alt_id: CHEBI:582318
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: "(R)-canadine" EXACT [UniProt:]
synonym: "C20H21NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc3OCOc3cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZTUIEROBZXUFA-MRXNPFEDBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:96685 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11818 "KEGG COMPOUND"
is_a: CHEBI:22998
relationship: is_enantiomer_of CHEBI:16592

[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" EXACT [ChEBI:]
synonym: "berbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2C2Cc3ccccc3CN12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRLDZKPJJNASGG-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:483-49-8 "CAS Registry Number"
xref: Beilstein:86068 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "13aalpha-berbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-5,8,13,13a-tetrahydro-6H-dibenzo[a,g]quinolizine" EXACT [ChEBI:]
synonym: "berbine" RELATED [ChemIDplus:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccccc3CN1CCc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRLDZKPJJNASGG-KRWDZBQOBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05204 "KEGG COMPOUND"
xref: ChemIDplus:131-10-2 "CAS Registry Number"
xref: Beilstein:1347085 "Beilstein Registry Number"
is_a: CHEBI:35611
relationship: is_enantiomer_of CHEBI:35614

[Term]
id: CHEBI:50538
name: N-methyl-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXEKXCPIKGSIDD-OYKVQYDMBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6146911 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:50400

[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" EXACT [UniProt:]
synonym: "cis-N-Methyl-(S)-7,8,13,14-tetrahydroprotoberberine" EXACT [KEGG COMPOUND:]
synonym: "C18H20N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12Cc3ccccc3C[N@+]1(C)CCc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXEKXCPIKGSIDD-OALUTQOABZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05318 "KEGG COMPOUND"
is_a: CHEBI:50538

[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" EXACT [ChEBI:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Cc3ccccc3CN1CCc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRLDZKPJJNASGG-QGZVFWFLBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1622047 "Beilstein Registry Number"
is_a: CHEBI:35611
relationship: is_enantiomer_of CHEBI:50400

[Term]
id: CHEBI:16096
name: palmatine
alt_id: CHEBI:25833
alt_id: CHEBI:14728
alt_id: CHEBI:441112
alt_id: CHEBI:7895
def: "A berberine alkaloid that has formula C21H22NO4." []
synonym: "O,O-dimethyldemethyleneberberine" EXACT [ChemIDplus:]
synonym: "2,3,9,10-tetramethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "berbericinine" EXACT [ChemIDplus:]
synonym: "7,8,13,13a-tetrahydro-2,3,9,10-tetramethoxyberbinium" EXACT [ChemIDplus:]
synonym: "Palmatine" EXACT [KEGG COMPOUND:]
synonym: "5,6-Dihydro-2,3,9,10-tetramethoxydibenzo[a,g]quinolizinium" EXACT [KEGG COMPOUND:]
synonym: "C21H22NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUCQEUCGKKTEBI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1555498 "Beilstein Registry Number"
xref: ChemIDplus:3486-67-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05315 "KEGG COMPOUND"
xref: KEGG COMPOUND:3486-67-7 "CAS Registry Number"
is_a: CHEBI:22754

[Term]
id: CHEBI:16563
name: tetrahydropalmatine
alt_id: CHEBI:26917
alt_id: CHEBI:605401
alt_id: CHEBI:542573
alt_id: CHEBI:9486
alt_id: CHEBI:15223
alt_id: CHEBI:622696
synonym: "(13aS)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahydropalmatine" EXACT [KEGG COMPOUND:]
synonym: "tetrahydropalmatine" EXACT [UniProt:]
synonym: "C21H25NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEQDJSLRWYMAQI-KRWDZBQOBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02890 "KEGG COMPOUND"
xref: KEGG COMPOUND:10097-84-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16096

[Term]
id: CHEBI:15920
name: columbamine
alt_id: CHEBI:14014
alt_id: CHEBI:3827
alt_id: CHEBI:23363
alt_id: CHEBI:521120
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" EXACT [ChEBI:]
synonym: "C20H20NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H20NO4/h22H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYFOFDHQVIODOQ-PJOYFHMLCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01795 "KEGG COMPOUND"
xref: KEGG COMPOUND:3621-36-1 "CAS Registry Number"
is_a: CHEBI:22754

[Term]
id: CHEBI:17772
name: (S)-tetrahydrocolumbamine
alt_id: CHEBI:11075
alt_id: CHEBI:2008
alt_id: CHEBI:18803
alt_id: CHEBI:12085
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" EXACT [KEGG COMPOUND:]
synonym: "5,8,13,13a-Tetrahydrocolumbamine" EXACT [KEGG COMPOUND:]
synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-Dibenzo[a,g]quinolizin-2-ol" EXACT [KEGG COMPOUND:]
synonym: "(13aS)-5,8,13,13a-tetrahydro-3,9,10-trimethoxy-6H-dibenzo[a,g]quinolizin-2-ol" EXACT [ChEBI:]
synonym: "(S)-tetrahydrocolumbamine" EXACT [ChEBI:]
synonym: "C20H23NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(O)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDFKJOFJHSVROC-INIZCTEOBD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:483-34-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04118 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15920

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKWPQIQYRNOTMT-CVEARBPZBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1573964 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "aporphine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17N" RELATED FORMULA [ChEBI:]
synonym: "CN1CCc2cccc3-c4ccccc4CC1c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZKUYNBAFQJRDM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:192257 "Beilstein Registry Number"
xref: ChemIDplus:478-57-9 "CAS Registry Number"
is_a: CHEBI:24921
is_a: CHEBI:38515

[Term]
id: CHEBI:48538
name: apomorphine
alt_id: CHEBI:103854
def: "An isoquinoline alkaloid that has formula C17H17NO2." []
synonym: "(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol" EXACT [IUPAC:]
synonym: "(-)-10,11-dihydroxyaporphine" EXACT [ChemIDplus:]
synonym: "Apomorphin" EXACT [ChEBI:]
synonym: "R-(-)-apomorphine" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C17H17NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12Cc3ccc(O)c(O)c3-c3cccc(CCN1C)c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMWNQDUVQKEIOC-CYBMUJFWBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:29319 "Beilstein Registry Number"
xref: Beilstein:3653944 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:58-00-4 "CAS Registry Number"
xref: ChemIDplus:58-00-4 "CAS Registry Number"
xref: DrugBank:DB00714 "DrugBank"
relationship: has_parent_hydride CHEBI:35643
relationship: has_role CHEBI:48539
relationship: has_role CHEBI:48278
is_a: CHEBI:24921

[Term]
id: CHEBI:6066
name: isothebaine
def: "An isoquinoline alkaloid that has formula C19H21NO3." []
synonym: "2,11-Dimethoxy-1-hydroxyaporphine" EXACT [ChemIDplus:]
synonym: "Isothebaine" EXACT [KEGG COMPOUND:]
synonym: "(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-hydroxy-2,11-dimethoxyaporphine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxy-2,11-dimethoxyaporphine" EXACT [ChemIDplus:]
synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3cccc(OC)c3-c3c(O)c(OC)cc(CCN1C)c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQCOQZNIQLKGTN-ZDUSSCGKBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:568-21-8 "CAS Registry Number"
xref: KEGG COMPOUND:C09550 "KEGG COMPOUND"
xref: KEGG COMPOUND:568-21-8 "CAS Registry Number"
is_a: CHEBI:24921
relationship: has_parent_hydride CHEBI:35643

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKZMYBLUKAMPKM-XUXIUFHCBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1086590 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12186 "KEGG COMPOUND"
is_a: CHEBI:24921
is_a: CHEBI:38515

[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" EXACT [ChemIDplus:]
synonym: "4,5,6,6a-tetradehydro-3-methoxy-1,2-(methylenedioxy)-noraporphin-7-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDFFNDBAEOHIDY-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:318697 "Beilstein Registry Number"
xref: ChemIDplus:3912-57-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09347 "KEGG COMPOUND"
xref: KEGG COMPOUND:3912-57-0 "CAS Registry Number"
is_a: CHEBI:24921

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSQYVPHTTWSOHG-CKBKHPSWBX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38515
is_a: CHEBI:24921

[Term]
id: CHEBI:4781
name: emetine
alt_id: CHEBI:177129
synonym: "6',7',10,11-tetramethoxyemetan" EXACT IUPAC_NAME [IUPAC:]
synonym: "cephaeline methyl ether" EXACT [ChemIDplus:]
synonym: "Emetine" EXACT [KEGG COMPOUND:]
synonym: "methyl cephaeline" EXACT [ChemIDplus:]
synonym: "Emetin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUVVAXYIELKVAI-CKBKHPSWBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:6253162 "Beilstein Registry Number"
xref: KEGG COMPOUND:483-18-1 "CAS Registry Number"
xref: KEGG COMPOUND:C09421 "KEGG COMPOUND"
xref: ChemIDplus:483-18-1 "CAS Registry Number"
xref: Beilstein:100834 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36380
relationship: has_functional_parent CHEBI:3533

[Term]
id: CHEBI:4780
name: emetamine
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBYXEBXZARTUSS-HMHJJOSWBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09420 "KEGG COMPOUND"
xref: Beilstein:100605 "Beilstein Registry Number"
xref: KEGG COMPOUND:483-19-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:4781

[Term]
id: CHEBI:3533
name: cephaeline
alt_id: CHEBI:524983
synonym: "7',10,11-trimethoxyemetan-6'-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cephaelin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTGZHCFJNDAHEN-OZEXIGSWBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09390 "KEGG COMPOUND"
xref: KEGG COMPOUND:483-17-0 "CAS Registry Number"
xref: ChemIDplus:483-17-0 "CAS Registry Number"
xref: Beilstein:100615 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36380

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTBHTKZYHPDQSN-HZPDHXFCBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6149358 "Beilstein Registry Number"
xref: Beilstein:89796 "Beilstein Registry Number"
is_a: CHEBI:38515
is_a: CHEBI:24921

[Term]
id: CHEBI:17048
name: nororientaline
alt_id: CHEBI:25595
alt_id: CHEBI:7636
alt_id: CHEBI:14669
def: "An isoquinolinol that has formula C18H21NO4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQTCGADWPORGNB-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:314888 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05317 "KEGG COMPOUND"
is_a: CHEBI:24921
is_a: CHEBI:24923


[Term]
id: CHEBI:38608
name: dibenzazecine alkaloid
synonym: "dibenzazecine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:38607
is_a: CHEBI:24921

[Term]
id: CHEBI:17390
name: allocryptopine
alt_id: CHEBI:2597
alt_id: CHEBI:561799
alt_id: CHEBI:13762
alt_id: CHEBI:22358
alt_id: CHEBI:542562
def: "A dibenzazecine alkaloid that has formula C21H23NO5." []
synonym: "Thalictrimine" EXACT [ChemIDplus:]
synonym: "beta-Homochelidonine" EXACT [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: "5,7,8,15-Tetrahydro-3,4-dimethoxy-6-methyl(1,3)benzodioxolo(5,6-e)(2)benzazecin-14(6H)-one" EXACT [ChemIDplus:]
synonym: "alpha-Allocryptopine" EXACT [ChemIDplus:]
synonym: "alpha-Fagarine" EXACT [ChemIDplus:]
synonym: "Allocryptopine" EXACT [KEGG COMPOUND:]
synonym: "C21H23NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYBRYAPKQCZIAE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:24240-04-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02134 "KEGG COMPOUND"
xref: KEGG COMPOUND:485-91-6 "CAS Registry Number"
is_a: CHEBI:38608

[Term]
id: CHEBI:16415
name: protopine
alt_id: CHEBI:26356
alt_id: CHEBI:603407
alt_id: CHEBI:545973
alt_id: CHEBI:544190
alt_id: CHEBI:544090
alt_id: CHEBI:561800
alt_id: CHEBI:8591
alt_id: CHEBI:14958
alt_id: CHEBI:581373
def: "A dibenzazecine alkaloid that has formula C20H19NO5." []
synonym: "Fumarine" EXACT [ChemIDplus:]
synonym: "Macleyine" EXACT [ChemIDplus:]
synonym: "7-methyl-2,3:9,10-bis[methylenebis(oxy)]-7,13a-secoberbin-13a-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6,7,14-Tetrahydro-5-methyl-bis(1,3)benzodioxolo(4,5-c-5',6'-g)azecin-13(5H)-one" EXACT [ChemIDplus:]
synonym: "Corydinine" EXACT [ChemIDplus:]
synonym: "7-methyl-6,8,9,16-tetrahydrobis[1,3]benzodioxolo[4,5-c:5',6'-g]azecin-15(7H)-one" EXACT [ChEBI:]
synonym: "Protopine" EXACT [KEGG COMPOUND:]
synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPTFURBXHJWNHR-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05189 "KEGG COMPOUND"
xref: KEGG COMPOUND:130-86-9 "CAS Registry Number"
is_a: CHEBI:38608

[Term]
id: CHEBI:17104
name: 6-hydroxyprotopine
alt_id: CHEBI:12220
alt_id: CHEBI:20732
alt_id: CHEBI:2201
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" EXACT [ChEBI:]
synonym: "10-hydroxyprotopine" EXACT [IUBMB:]
synonym: "6-Hydroxyprotopine" EXACT [KEGG COMPOUND:]
synonym: "C20H19NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1Cc2c(CC(=O)c3cc4OCOc4cc3CC1O)ccc1OCOc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRZCXUNTBXMAPR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05190 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16415

[Term]
id: CHEBI:42
name: (+)-pronuciferine
alt_id: CHEBI:499559
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" EXACT [ChemIDplus:]
synonym: "N,O-Dimethylcrotonosine" EXACT [ChemIDplus:]
synonym: "N-Methylstepharine" EXACT [ChemIDplus:]
synonym: "Pronuciferin" EXACT [ChemIDplus:]
synonym: "C19H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12CC3(C=CC(=O)C=C3)c3c(OC)c(OC)cc(CCN1C)c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUYQEGNOQLRQAQ-CQSZACIVBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1549705 "Beilstein Registry Number"
xref: KEGG COMPOUND:2128-60-1 "CAS Registry Number"
xref: KEGG COMPOUND:C09611 "KEGG COMPOUND"
xref: ChemIDplus:2128-60-1 "CAS Registry Number"
is_a: CHEBI:24921

[Term]
id: CHEBI:4331
name: dauricine
alt_id: CHEBI:623225
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQASRZOCERRGBL-ROJLCIKYBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09419 "KEGG COMPOUND"
xref: KEGG COMPOUND:524-17-4 "CAS Registry Number"
xref: ChemIDplus:524-17-4 "CAS Registry Number"
xref: Beilstein:75683 "Beilstein Registry Number"
is_a: CHEBI:24921

[Term]
id: CHEBI:5568
name: guattegaumerine
synonym: "Dauriciline" EXACT [ChemIDplus:]
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*))-" EXACT [ChemIDplus:]
synonym: "Guattegaumerine" EXACT [KEGG COMPOUND:]
synonym: "7,7'-Demethyldauricine" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDABVSXGAMFQQH-LOYHVIPDBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1523406 "Beilstein Registry Number"
xref: ChemIDplus:21446-35-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06511 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:4331

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FADGQBPUPGSTJB-GEWABHDNBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1551062 "Beilstein Registry Number"
xref: KEGG COMPOUND:6874-70-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08516 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAJVYESKUNMYPN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09348 "KEGG COMPOUND"
xref: KEGG COMPOUND:15248-39-2 "CAS Registry Number"
is_a: CHEBI:24921

[Term]
id: CHEBI:9509
name: thalicarpine
alt_id: CHEBI:544135
alt_id: CHEBI:622482
alt_id: CHEBI:544878
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" EXACT [ChemIDplus:]
synonym: "TBL" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCTJIMXXSXQXRI-KYJUHHDHBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09655 "KEGG COMPOUND"
xref: KEGG COMPOUND:5373-42-2 "CAS Registry Number"
is_a: CHEBI:24921

[Term]
id: CHEBI:2444
name: actinodaphnine
alt_id: CHEBI:563164
alt_id: CHEBI:582467
alt_id: CHEBI:562579
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" EXACT [KEGG COMPOUND:]
synonym: "C18H17NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Cc3cc(O)c(OC)cc3-c3c4OCOc4cc(CCN1)c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYJUHRAQPIBWNV-LBPRGKRZBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09322 "KEGG COMPOUND"
xref: KEGG COMPOUND:517-69-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine" EXACT IUPAC_NAME [IUPAC:]
synonym: "corydaline" EXACT [UniProt:]
synonym: "C22H27NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@@H](C)c3ccc(OC)c(OC)c3CN1CCc1cc(OC)c(OC)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRSRXLJTYQVOHC-YEJXKQKIBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:96972 "Beilstein Registry Number"
xref: ChemIDplus:518-69-4 "CAS Registry Number"
is_a: CHEBI:24921

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVJBPTBCDSPZDC-CEXJFXJFBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09327 "KEGG COMPOUND"
xref: KEGG COMPOUND:16531-04-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZIKDLPHKDIUHH-PCYHDRSOBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09328 "KEGG COMPOUND"
xref: KEGG COMPOUND:13849-53-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Bicculine" EXACT [ChemIDplus:]
synonym: "Bicuculline" EXACT [KEGG COMPOUND:]
synonym: "d-Bicuculline" EXACT [ChemIDplus:]
synonym: "C20H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@@]1([H])N(C)CCc2cc3OCOc3cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYGYMKDQCDOMRE-ZWKOTPCHBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09364 "KEGG COMPOUND"
xref: Beilstein:98786 "Beilstein Registry Number"
xref: KEGG COMPOUND:485-49-4 "CAS Registry Number"
xref: ChemIDplus:485-49-4 "CAS Registry Number"
is_a: CHEBI:24921
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:35337
relationship: has_role CHEBI:38999
relationship: has_role CHEBI:51374

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQSUAGVTKAZDJV-CHWSQXEVBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12339 "KEGG COMPOUND"
xref: ChemIDplus:60158-81-8 "CAS Registry Number"
xref: Beilstein:8239526 "Beilstein Registry Number"
xref: Beilstein:4357813 "Beilstein Registry Number"
xref: Beilstein:4357812 "Beilstein Registry Number"
xref: Beilstein:6824459 "Beilstein Registry Number"
xref: ChEMBL:17088484 "PubMed citation"
is_a: CHEBI:24921
relationship: has_role CHEBI:38068

[Term]
id: CHEBI:26509
name: quinoline alkaloid
synonym: "quinoline alkaloids" EXACT [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:22315

[Term]
id: CHEBI:27656
name: camptothecin
alt_id: CHEBI:3343
alt_id: CHEBI:105105
alt_id: CHEBI:22997
def: "A pyranoindolizinoquinoline that has formula C20H16N2O4." []
synonym: "CPT" EXACT [DrugBank:]
synonym: "21,22-Secocamptothecin-21-oic acid lactone" EXACT [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" EXACT [ChemIDplus:]
synonym: "Camptothecine" EXACT [ChemIDplus:]
synonym: "(+)-camptothecin" EXACT [DrugBank:]
synonym: "(+)-camptothecine" EXACT [DrugBank:]
synonym: "(S)-(+)-camptothecin" EXACT [DrugBank:]
synonym: "D-camptothecin" EXACT [DrugBank:]
synonym: "Camptothecin" EXACT [KEGG COMPOUND:]
synonym: "C20H16N2O4" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSJKWCGYPAHWDS-FQEVSTJZBY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7689-03-4 "CAS Registry Number"
xref: DrugBank:DB04690 "DrugBank"
xref: Beilstein:6075662 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01897 "KEGG COMPOUND"
is_a: CHEBI:48626
relationship: has_role CHEBI:50276
relationship: has_role CHEBI:35610
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUJFBNIGLPDCAE-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10629 "KEGG COMPOUND"
xref: Beilstein:308868 "Beilstein Registry Number"
xref: KEGG COMPOUND:518-68-3 "CAS Registry Number"
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-" EXACT [KEGG COMPOUND:]
synonym: "C15H15NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTCGYRFLVLFRGW-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10631 "KEGG COMPOUND"
xref: KEGG COMPOUND:521-43-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIQKNJDHWYZFFT-ABNCOOCADG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09890 "KEGG COMPOUND"
xref: KEGG COMPOUND:467-79-8 "CAS Registry Number"
is_a: CHEBI:26509

[Term]
id: CHEBI:51323
name: cinchona alkaloid
def: "An alkaloid based on a cinchonan skeleton." []
synonym: "cinchona alkaloids" EXACT [ChEBI:]
is_a: CHEBI:26509

[Term]
id: CHEBI:15854
name: quinine
alt_id: CHEBI:569215
alt_id: CHEBI:127176
alt_id: CHEBI:355947
alt_id: CHEBI:26499
alt_id: CHEBI:15001
alt_id: CHEBI:8723
alt_id: CHEBI:602929
def: "Cinchonidine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. Obtained from the bark of Cinchona species, it was the first effective anti-malarial. Other uses include treatment of certain muscular disorders, such as nocturnal leg cramps and congenital myotonia, and giving the characteristic bitter taste to tonic water." []
synonym: "(R)-(-)-quinine" EXACT [ChEBI:]
synonym: "6'-methoxycinchonidine" EXACT [ChEBI:]
synonym: "quinina" EXACT [ChEBI:]
synonym: "chinine" EXACT [ChEBI:]
synonym: "(8S,9R)-quinine" EXACT [NIST Chemistry WebBook:]
synonym: "(8alpha,9R)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-quinine" EXACT [ChemIDplus:]
synonym: "chininum" EXACT [ChEBI:]
synonym: "(R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol" EXACT [ChEBI:]
synonym: "Chinin" EXACT [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@H]1C[C@@H]2C=C)[C@H](O)c3ccnc4ccc(OC)cc34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOUPRKONTZGTKE-WZBLMQSHBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:91867 "Beilstein Registry Number"
xref: KEGG DRUG:D08460 "KEGG DRUG"
xref: CiteXplore:14761192 "PubMed citation"
xref: NIST Chemistry WebBook:130-95-0 "CAS Registry Number"
xref: DrugBank:DB00468 "DrugBank"
xref: ChEMBL:18788725 "PubMed citation"
xref: ChEMBL:16524728 "PubMed citation"
xref: ChEMBL:15027870 "PubMed citation"
xref: ChEMBL:15026051 "PubMed citation"
xref: ChEMBL:12798326 "PubMed citation"
xref: ChEMBL:10821711 "PubMed citation"
xref: ChEMBL:17482816 "PubMed citation"
xref: ChEMBL:12502361 "PubMed citation"
xref: ChEMBL:2579237 "PubMed citation"
xref: ChEMBL:10937718 "PubMed citation"
xref: ChEMBL:15225721 "PubMed citation"
xref: ChEMBL:12217353 "PubMed citation"
xref: ChEMBL:12213073 "PubMed citation"
xref: ChEMBL:11549443 "PubMed citation"
xref: ChEMBL:10891117 "PubMed citation"
xref: ChEMBL:7009867 "PubMed citation"
xref: ChEMBL:17570664 "PubMed citation"
xref: ChEMBL:11855978 "PubMed citation"
xref: ChEMBL:11728183 "PubMed citation"
xref: ChEMBL:15857133 "PubMed citation"
xref: ChEMBL:18348514 "PubMed citation"
xref: ChEMBL:2657065 "PubMed citation"
xref: ChEMBL:11844668 "PubMed citation"
xref: ChEMBL:8182707 "PubMed citation"
xref: ChEMBL:12873511 "PubMed citation"
xref: ChEMBL:12127529 "PubMed citation"
xref: ChEMBL:11212126 "PubMed citation"
xref: ChEMBL:12477351 "PubMed citation"
xref: ChEMBL:17506538 "PubMed citation"
xref: ChEMBL:17850126 "PubMed citation"
xref: ChemIDplus:130-95-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06526 "KEGG COMPOUND"
xref: KEGG COMPOUND:130-95-0 "CAS Registry Number"
xref: ChEMBL:16933872 "PubMed citation"
is_a: CHEBI:51323
relationship: has_parent_hydride CHEBI:59138
relationship: has_role CHEBI:38068
relationship: has_role CHEBI:51371

[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@H]1C[C@]2(O)C=C)[C@H](O)c3ccnc4ccc(OC)cc34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSRUJCFCZKMFMB-YGHPHNMRBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:94386 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07344 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:15854
is_a: CHEBI:51323


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C20H24N2O2.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/f2C20H24N2O2.O4S.2H/q;;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RONWGALEIBILOG-JEWHBHGHDA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51337
relationship: has_part CHEBI:15854
relationship: has_role CHEBI:38068

[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" EXACT [SUBMITTER:]
synonym: "C21H26N2O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](OC)c1ccnc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
is_a: CHEBI:33456
relationship: is_substituent_group_from CHEBI:15854

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJFMSYZSFUWQPZ-MBZVMHRFBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:524-63-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06530 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:35933
is_a: CHEBI:51323

[Term]
id: CHEBI:27509
name: cinchonine
alt_id: CHEBI:23241
alt_id: CHEBI:622763
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" EXACT [ChemIDplus:]
synonym: "(+)-cinchonine" EXACT [ChEBI:]
synonym: "(9S)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-cinchonine" EXACT [ChemIDplus:]
synonym: "(S)-quinolin-4-yl-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMPWYEUPVWOPIM-QAMTZSDWBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:118-10-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:118-10-5 "CAS Registry Number"
xref: KEGG DRUG:D07153 "KEGG DRUG"
xref: Beilstein:89689 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06528 "KEGG COMPOUND"
xref: KEGG COMPOUND:118-10-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35933
is_a: CHEBI:51323
is_a: CHEBI:115155
is_a: CHEBI:50942

[Term]
id: CHEBI:28593
name: quinidine
alt_id: CHEBI:597286
alt_id: CHEBI:595842
alt_id: CHEBI:26494
alt_id: CHEBI:604323
alt_id: CHEBI:595841
alt_id: CHEBI:569148
alt_id: CHEBI:466009
alt_id: CHEBI:8719
alt_id: CHEBI:355477
alt_id: CHEBI:529982
alt_id: CHEBI:544707
alt_id: CHEBI:127150
def: "Cinchonine in which the hydrogen at the 6-position of the quinoline ring is substituted by methoxy. Occurring in the bark of Cinchona species, it is the (8R,9S)-diastereoisomer of quinine and is a class I anti-arrhythmic agent. It is also frequently used for directing chirality in asymmetric synthesis." []
synonym: "(8R,9S)-quinidine" EXACT [ChemIDplus:]
synonym: "Chinidin" EXACT [ChemIDplus:]
synonym: "chinidinum" EXACT [ChEBI:]
synonym: "beta-quinine" EXACT [NIST Chemistry WebBook:]
synonym: "(9S)-6'-methoxycinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(6-methoxy-4-quinolyl)-5-vinyl-2-quinuclidinemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Kinidin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Conchinin" EXACT [ChemIDplus:]
synonym: "conquinine" EXACT [ChemIDplus:]
synonym: "pitayine" EXACT [ChemIDplus:]
synonym: "6-methoxy-alpha-(5-vinyl-2-quinuclidinyl)-4-quinolinemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "quinidina" EXACT [ChEBI:]
synonym: "(+)-quinidine" EXACT [ChemIDplus:]
synonym: "quinidine" EXACT [ChEMBL:]
synonym: "(R)-(6-methoxyquinolin-4-yl)((3S,4R,7S)-3-vinylquinuclidin-7-yl)methanol" EXACT [ChEMBL:]
synonym: "Quinidine" EXACT [KEGG COMPOUND:]
synonym: "CIN-QUIN" EXACT [ChEMBL:]
synonym: "(S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol" EXACT [ChEMBL:]
synonym: "(S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol" EXACT [ChEMBL:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOUPRKONTZGTKE-LHHVKLHABX" EXACT InChIKey [ChEBI:]
xref: ChEMBL:15270556 "PubMed citation"
xref: CiteXplore:17249648 "PubMed citation"
xref: ChEMBL:18788725 "PubMed citation"
xref: NIST Chemistry WebBook:56-54-2 "CAS Registry Number"
xref: ChemIDplus:56-54-2 "CAS Registry Number"
xref: Beilstein:91866 "Beilstein Registry Number"
xref: DrugBank:DB00908 "DrugBank"
xref: ChEMBL:17228875 "PubMed citation"
xref: ChEMBL:17132069 "PubMed citation"
xref: KEGG DRUG:D08458 "KEGG DRUG"
xref: ChEMBL:18395298 "PubMed citation"
xref: KEGG COMPOUND:C06527 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-54-2 "CAS Registry Number"
xref: ChEMBL:12477351 "PubMed citation"
xref: ChEMBL:18324762 "PubMed citation"
xref: ChEMBL:14971904 "PubMed citation"
xref: ChEMBL:15225721 "PubMed citation"
xref: ChEMBL:17870541 "PubMed citation"
xref: ChEMBL:12699389 "PubMed citation"
xref: ChEMBL:16570918 "PubMed citation"
relationship: has_parent_hydride CHEBI:35933
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:38068
is_a: CHEBI:51323
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:38633

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFJOYVQIDSNLHC-YQQAZPJKBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:88420 "Beilstein Registry Number"
is_a: CHEBI:26518
is_a: CHEBI:38514
is_a: CHEBI:51323
is_a: CHEBI:59137

[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" EXACT [ChemIDplus:]
synonym: "alpha-quinidine" EXACT [ChemIDplus:]
synonym: "(8S,9R)-cinchonidine" EXACT [ChemIDplus:]
synonym: "(8alpha,9R)-cinchonan-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cinchonidine" EXACT [KEGG COMPOUND:]
synonym: "(8S,9R)-cinchonan-9-ol" EXACT [ChEBI:]
synonym: "L-cinchonidine" EXACT [NIST Chemistry WebBook:]
synonym: "cinchovatine" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-[(4S,5S,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-quinolin-4-ylmethanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMPWYEUPVWOPIM-KODHJQJWBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11379 "KEGG COMPOUND"
xref: ChemIDplus:485-71-2 "CAS Registry Number"
xref: Beilstein:89690 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:485-71-2 "CAS Registry Number"
xref: KEGG DRUG:D07153 "KEGG DRUG"
xref: KEGG COMPOUND:485-71-2 "CAS Registry Number"
is_a: CHEBI:50942
is_a: CHEBI:51323
relationship: has_parent_hydride CHEBI:59138
is_a: CHEBI:115155

[Term]
id: CHEBI:3638
name: chloroquine
alt_id: CHEBI:106579
def: "A quinoline alkaloid that has formula C18H26ClN3." []
synonym: "Capquin" EXACT BRAND_NAME [DrugBank:]
synonym: "cloroquina" EXACT INN [ChemIDplus:]
synonym: "Nivaquine B" EXACT BRAND_NAME [DrugBank:]
synonym: "Reumachlor" EXACT BRAND_NAME [DrugBank:]
synonym: "chloroquine" RELATED INN [ChemIDplus:]
synonym: "Artrichin" EXACT BRAND_NAME [DrugBank:]
synonym: "Sanoquin" EXACT BRAND_NAME [DrugBank:]
synonym: "Bemaphate" EXACT BRAND_NAME [DrugBank:]
synonym: "chloroquinum" EXACT INN [ChemIDplus:]
synonym: "Resoquine" EXACT BRAND_NAME [DrugBank:]
synonym: "N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" EXACT [NIST Chemistry WebBook:]
synonym: "Chloroquine" EXACT [KEGG COMPOUND:]
synonym: "Chlorochin" EXACT [ChemIDplus:]
synonym: "N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aralen" EXACT BRAND_NAME [DrugBank:]
synonym: "C18H26ClN3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHTVZRBIWZFKQO-PKSOQXRJCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54-05-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:54-05-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07625 "KEGG COMPOUND"
xref: Patent:DE683692 "Patent"
xref: Beilstein:482809 "Beilstein Registry Number"
xref: Patent:US2233970 "Patent"
xref: DrugBank:DB00608 "DrugBank"
xref: KEGG COMPOUND:54-05-7 "CAS Registry Number"
xref: KEGG DRUG:D02366 "KEGG DRUG"
xref: Gmelin:781126 "Gmelin Registry Number"
relationship: has_role CHEBI:38068
is_a: CHEBI:26509

[Term]
id: CHEBI:48811
name: (R)-chloroquine
alt_id: CHEBI:521011
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" EXACT [MSDchem:]
synonym: "(-)-chloroquine" EXACT [ChemIDplus:]
synonym: "(-)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" EXACT [ChemIDplus:]
synonym: "(R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" EXACT [ChemIDplus:]
synonym: "(4R)-N(4)-(7-chloroquinolin-4-yl)-N(1),N(1)-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-chloroquine" EXACT [ChemIDplus:]
synonym: "(4R)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" EXACT [ChemIDplus:]
synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHTVZRBIWZFKQO-BHXXFNOCDI" EXACT InChIKey [ChEBI:]
xref: MSDchem:CLQ "MSDchem"
xref: ChemIDplus:58175-87-4 "CAS Registry Number"
xref: Beilstein:5051460 "Beilstein Registry Number"
is_a: CHEBI:3638
relationship: is_enantiomer_of CHEBI:39254

[Term]
id: CHEBI:39254
name: (S)-chloroquine
alt_id: CHEBI:521000
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" EXACT [ChemIDplus:]
synonym: "(+)-N(4)-(7-chloro-4-quinolinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" EXACT [ChemIDplus:]
synonym: "C18H26ClN3" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCC[C@H](C)Nc1ccnc2cc(Cl)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHTVZRBIWZFKQO-JAIDSPQODH" EXACT InChIKey [ChEBI:]
xref: Beilstein:7517230 "Beilstein Registry Number"
xref: ChemIDplus:58175-86-3 "CAS Registry Number"
is_a: CHEBI:3638
relationship: is_enantiomer_of CHEBI:48811

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFRVOGLOHJOHAY-HXUWFJFHBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12260 "KEGG COMPOUND"
xref: Beilstein:8075592 "Beilstein Registry Number"
is_a: CHEBI:50942
is_a: CHEBI:26509

[Term]
id: CHEBI:26385
name: purine alkaloid
synonym: "purine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:26401
is_a: CHEBI:22315

[Term]
id: CHEBI:25348
name: methylxanthine
synonym: "methylxanthines" EXACT [ChEBI:]
is_a: CHEBI:26385
relationship: has_functional_parent CHEBI:15318

[Term]
id: CHEBI:23818
name: dimethylxanthine
synonym: "dimethylxanthines" EXACT [ChEBI:]
is_a: CHEBI:25348

[Term]
id: CHEBI:25858
name: paraxanthine
alt_id: CHEBI:286692
def: "A dimethylxanthine that has formula C7H8N4O2." []
synonym: "1,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,7-dimethylxanthine" EXACT [ChEBI:]
synonym: "C7H8N4O2" RELATED FORMULA [ChemIDplus:]
synonym: "Cn1cnc2[nH]c(=O)n(C)c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUNWUDVFRNGTCO-BGGKNDAXCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:611-59-6 "CAS Registry Number"
is_a: CHEBI:23818

[Term]
id: CHEBI:28946
name: theobromine
alt_id: CHEBI:255584
alt_id: CHEBI:39914
alt_id: CHEBI:9521
alt_id: CHEBI:26939
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" EXACT [ChEBI:]
synonym: "3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione" EXACT [NIST Chemistry WebBook:]
synonym: "theobromine" EXACT [ChEBI:]
synonym: "3,7-dimethylpurine-2,6-dione" EXACT [DrugBank:]
synonym: "THEOBROMINE" EXACT [MSDchem:]
synonym: "Theobromine" EXACT [KEGG COMPOUND:]
synonym: "3,7-dimethylxanthine" EXACT [ChEBI:]
synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc2n(C)c(=O)[nH]c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YAPQBXQYLJRXSA-BGGKNDAXCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:143367 "Gmelin Registry Number"
xref: ChemIDplus:83-67-0 "CAS Registry Number"
xref: DrugBank:DB01412 "DrugBank"
xref: NIST Chemistry WebBook:83-67-0 "CAS Registry Number"
xref: Beilstein:16464 "Beilstein Registry Number"
xref: MSDchem:37T "MSDchem"
xref: KEGG COMPOUND:C07480 "KEGG COMPOUND"
xref: KEGG COMPOUND:83-67-0 "CAS Registry Number"
is_a: CHEBI:23818

[Term]
id: CHEBI:28177
name: theophylline
alt_id: CHEBI:481693
alt_id: CHEBI:26940
alt_id: CHEBI:45950
alt_id: CHEBI:9523
def: "A dimethylxanthine that has formula C7H8N4O2." []
synonym: "Theolair" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "theophylline anhydrous" EXACT [ChemIDplus:]
synonym: "Respbid" EXACT BRAND_NAME [ChemIDplus:]
synonym: "1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Elixophyllin" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Uniphyl" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Theo-Dur" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Theophyllin" EXACT [ChemIDplus:]
synonym: "1,3-dimethyl-7H-purine-2,6-dione" EXACT [IUPHAR:]
synonym: "theophylline" EXACT [ChEBI:]
synonym: "THEOPHYLLINE" EXACT [MSDchem:]
synonym: "1,3-Dimethylxanthine" EXACT [KEGG COMPOUND:]
synonym: "Theophylline" EXACT [KEGG COMPOUND:]
synonym: "C7H8N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1c2nc[nH]c2c(=O)n(C)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFXYFBGIUFBOJW-FZOZFQFYCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58-55-9 "CAS Registry Number"
xref: Gmelin:51226 "Gmelin Registry Number"
xref: Beilstein:13463 "Beilstein Registry Number"
xref: DrugBank:DB00277 "DrugBank"
xref: NIST Chemistry WebBook:58-55-9 "CAS Registry Number"
xref: KEGG DRUG:D00371 "KEGG DRUG"
xref: MSDchem:TEP "MSDchem"
xref: KEGG COMPOUND:58-55-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07130 "KEGG COMPOUND"
is_a: CHEBI:23818

[Term]
id: CHEBI:27134
name: trimethylxanthine
synonym: "trimethylxanthines" EXACT [ChEBI:]
is_a: CHEBI:25348

[Term]
id: CHEBI:27732
name: caffeine
alt_id: CHEBI:3295
alt_id: CHEBI:116485
alt_id: CHEBI:22982
alt_id: CHEBI:41472
def: "A trimethylxanthine that has formula C8H10N4O2." []
synonym: "Thein" EXACT [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" EXACT [IUPHAR:]
synonym: "Coffein" EXACT [ChemIDplus:]
synonym: "theine" EXACT [NIST Chemistry WebBook:]
synonym: "methyltheobromine" EXACT [IUPHAR:]
synonym: "Koffein" EXACT [ChemIDplus:]
synonym: "3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion" EXACT [NIST Chemistry WebBook:]
synonym: "mateina" EXACT [ChemIDplus:]
synonym: "cafeina" EXACT [ChemIDplus:]
synonym: "teina" EXACT [ChEBI:]
synonym: "1,3,7-trimethylxanthine" EXACT [NIST Chemistry WebBook:]
synonym: "7-methyltheophylline" EXACT [NIST Chemistry WebBook:]
synonym: "cafeine" EXACT [ChEBI:]
synonym: "anhydrous caffeine" EXACT [KEGG DRUG:]
synonym: "1,3,7-trimethyl-2,6-dioxopurine" EXACT [ChemIDplus:]
synonym: "guaranine" EXACT [IUPHAR:]
synonym: "1-methyltheobromine" EXACT [ChemIDplus:]
synonym: "Caffeine" EXACT [KEGG COMPOUND:]
synonym: "CAFFEINE" EXACT [MSDchem:]
synonym: "C8H10N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc2n(C)c(=O)n(C)c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYYVLZVUVIJVGH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:17705 "Beilstein Registry Number"
xref: DrugBank:DB00201 "DrugBank"
xref: NIST Chemistry WebBook:58-08-2 "CAS Registry Number"
xref: Gmelin:103040 "Gmelin Registry Number"
xref: KEGG DRUG:D00528 "KEGG DRUG"
xref: ChemIDplus:58-08-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07481 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-08-2 "CAS Registry Number"
xref: MSDchem:CFF "MSDchem"
relationship: has_role CHEBI:35337
relationship: has_role CHEBI:38809
is_a: CHEBI:27134
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:53115
name: 8-(3-chlorostyryl)caffeine
alt_id: CHEBI:136540
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBWFIUAVMCNYPG-BQYQJAHWBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8153842 "Beilstein Registry Number"
xref: SUBMITTER:147700-11-6 "CAS Registry Number"
is_a: CHEBI:27134
relationship: has_functional_parent CHEBI:27732
relationship: has_role CHEBI:53121
relationship: has_role CHEBI:38623

[Term]
id: CHEBI:26456
name: pyrrolidine alkaloid
synonym: "pyrrolidine alkaloids" EXACT [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" EXACT [ChEBI:]
synonym: "(R)-hygrine" EXACT [ChEBI:]
synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-1-(1-methyl-2-pyrrolidinyl)-2-propanone" EXACT [NIST Chemistry WebBook:]
synonym: "(+)-Hygrine" EXACT [KEGG COMPOUND:]
synonym: "Hygrine" EXACT [KEGG COMPOUND:]
synonym: "C8H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC[C@@H]1CC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADKXZIOQKHHDNQ-MRVPVSSYBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:80977 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06179 "KEGG COMPOUND"
xref: KEGG COMPOUND:496-49-1 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:92
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" EXACT [ChemIDplus:]
synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone" EXACT [ChEBI:]
synonym: "1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "meso-Cuscohygrine" EXACT [ChemIDplus:]
synonym: "Cuskhygrine" EXACT [KEGG COMPOUND:]
synonym: "Cuscohygrine" EXACT [KEGG COMPOUND:]
synonym: "C13H24N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCC[C@H]1CC(=O)C[C@H]1CCCN1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEBIACKKLGVLFZ-TXEJJXNPBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:10142 "Beilstein Registry Number"
xref: ChemIDplus:454-14-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:454-14-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06521 "KEGG COMPOUND"
xref: KEGG COMPOUND:454-14-8 "CAS Registry Number"
is_a: CHEBI:46775
is_a: CHEBI:26456

[Term]
id: CHEBI:6980
name: monocrotaline
alt_id: CHEBI:622701
alt_id: CHEBI:544875
alt_id: CHEBI:545759
def: "A pyrrolidine alkaloid that has formula C16H23NO6." []
synonym: "Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate" EXACT [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" EXACT [ChemIDplus:]
synonym: "Testosterone oenanthate" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVCMHGGNRFRMAD-XFGHUUIABQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:315-22-0 "CAS Registry Number"
xref: ChemIDplus:315-22-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10350 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "(S)-hygrine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADKXZIOQKHHDNQ-QMMMGPOBBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11359 "KEGG COMPOUND"
xref: Beilstein:80978 "Beilstein Registry Number"
xref: KEGG COMPOUND:65941-22-2 "CAS Registry Number"
is_a: CHEBI:26456
relationship: is_enantiomer_of CHEBI:46750
is_a: CHEBI:46775

[Term]
id: CHEBI:36470
name: quinazoline alkaloid
synonym: "quinazoline alkaloids" EXACT [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" EXACT [ChemIDplus:]
synonym: "tarichatoxin" EXACT [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" EXACT [ChemIDplus:]
synonym: "maculotoxin" EXACT [ChemIDplus:]
synonym: "fugu poison" EXACT [ChemIDplus:]
synonym: "spheroidine" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFMYXEVWODSLAX-OSFQBURIDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4368-28-9 "CAS Registry Number"
xref: KEGG COMPOUND:4368-28-9 "CAS Registry Number"
xref: Beilstein:4156319 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11692 "KEGG COMPOUND"
relationship: has_role CHEBI:27026
is_a: CHEBI:36470
relationship: has_role CHEBI:38634
is_a: CHEBI:39266
is_a: CHEBI:39267

[Term]
id: CHEBI:38511
name: indolizidine alkaloid
synonym: "indolizine alkaloids" EXACT [ChEBI:]
synonym: "indolizidine alkaloids" EXACT [ChEBI:]
xref: Patent:WO9106547 "Patent"
is_a: CHEBI:22315
is_a: CHEBI:38485

[Term]
id: CHEBI:27860
name: castanospermine
alt_id: CHEBI:3459
alt_id: CHEBI:23050
is_a: CHEBI:38511

[Term]
id: CHEBI:9173
name: slaframine
is_a: CHEBI:38511

[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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDIONMUWHFYLPO-TUKIKUTGBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8326915 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Caranine" EXACT [KEGG COMPOUND:]
synonym: "9,10-methylenedioxygalanth-3(12)-en-1alpha-ol" EXACT IUPAC_NAME [IUPAC:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKYSLILSDJBMCU-DAXOMENPBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:30363 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08521 "KEGG COMPOUND"
xref: KEGG COMPOUND:477-12-3 "CAS Registry Number"
is_a: CHEBI:38511
relationship: has_parent_hydride CHEBI:35646

[Term]
id: CHEBI:6601
name: lycorine
alt_id: CHEBI:521449
def: "An indolizidine alkaloid that has formula C16H17NO4." []
synonym: "Licorine" EXACT [ChemIDplus:]
synonym: "(-)-lycorine" EXACT [ChEBI:]
synonym: "Lycorine" EXACT [KEGG COMPOUND:]
synonym: "Amarylline" EXACT [ChemIDplus:]
synonym: "9,10-(methylenedioxy)-3,12-didehydrogalanthan-1alpha,2beta-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Galanthidine" EXACT [ChemIDplus:]
synonym: "Narcissine" EXACT [ChemIDplus:]
synonym: "C16H17NO4" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](O)[C@@H](O)C=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGVJWXAYKUHDOO-DANNLKNABD" EXACT InChIKey [ChEBI:]
xref: Beilstein:93605 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08532 "KEGG COMPOUND"
xref: ChemIDplus:476-28-8 "CAS Registry Number"
is_a: CHEBI:38511
relationship: has_role CHEBI:48001
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" EXACT [ChEBI:]
synonym: "C16H21N" RELATED FORMULA [ChEBI:]
synonym: "C1CC[C@@]23[C@@H](C1)CC[N@@]2CCc1ccccc31" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PERYEAFHHZTAKL-HOCLYGCPBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1429226 "Beilstein Registry Number"
is_a: CHEBI:38513
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:]
xref: Beilstein:4954563 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DATGBSBEMJWBMW-RKDXNWHRBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3587703 "Beilstein Registry Number"
is_a: CHEBI:48703
relationship: is_enantiomer_of CHEBI:48702

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DATGBSBEMJWBMW-IUCAKERBBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3587707 "Beilstein Registry Number"
xref: Beilstein:3587704 "Beilstein Registry Number"
is_a: CHEBI:48703
relationship: is_enantiomer_of CHEBI:48704

[Term]
id: CHEBI:38517
name: benzophenanthridine alkaloid
synonym: "benzophenanthridine alkaloids" EXACT [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
alt_id: CHEBI:111164
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" EXACT [ChEBI:]
synonym: "sanguinarine" EXACT [UniProt:]
synonym: "C20H14NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=INVGWHRKADIJHF-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2447-54-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06162 "KEGG COMPOUND"
is_a: CHEBI:38517

[Term]
id: CHEBI:17209
name: dihydrosanguinarine
alt_id: CHEBI:564924
alt_id: CHEBI:4584
alt_id: CHEBI:23766
alt_id: CHEBI:14161
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" EXACT [KEGG COMPOUND:]
synonym: "13,14-dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" EXACT [ChEBI:]
synonym: "C20H15NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIUHLXZTZWTVFL-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:3606-45-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05191 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:17183

[Term]
id: CHEBI:15878
name: 10-hydroxydihydrosanguinarine
alt_id: CHEBI:19115
alt_id: CHEBI:704
alt_id: CHEBI:11306
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYMYPMGPARAZNU-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05247 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:17183

[Term]
id: CHEBI:17101
name: macarpine
alt_id: CHEBI:6622
alt_id: CHEBI:14550
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: "macarpine" EXACT [UniProt:]
synonym: "C22H18NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2c3c(OC)cc4OCOc4c3c[n+](C)c2c2cc3OCOc3cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBVRPBAVNZNLKX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06165 "KEGG COMPOUND"
xref: KEGG COMPOUND:23594-80-1 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:17183

[Term]
id: CHEBI:18029
name: dihydromacarpine
alt_id: CHEBI:23753
alt_id: CHEBI:4571
alt_id: CHEBI:14156
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "dihydromacarpine" EXACT [UniProt:]
synonym: "C22H19NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTVFIUBAXAZKSU-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05316 "KEGG COMPOUND"
xref: KEGG COMPOUND:77785-12-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17101

[Term]
id: CHEBI:17031
name: chelirubine
alt_id: CHEBI:13959
alt_id: CHEBI:3587
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 [UniProt:]
synonym: "Chelirubine" EXACT [KEGG COMPOUND:]
synonym: "C21H16NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNSBFHHWMMKJAM-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18203-11-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06327 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:17183

[Term]
id: CHEBI:17789
name: dihydrochelirubine
alt_id: CHEBI:564925
alt_id: CHEBI:23734
alt_id: CHEBI:14145
alt_id: CHEBI:4557
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: "13,14-dihydro-5-methoxy-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine" EXACT [ChEBI:]
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" EXACT [KEGG COMPOUND:]
synonym: "C21H17NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPXUJRDPZQUCNV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05194 "KEGG COMPOUND"
xref: KEGG COMPOUND:28342-26-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17031

[Term]
id: CHEBI:15716
name: 12-hydroxydihydrochelirubine
alt_id: CHEBI:11317
alt_id: CHEBI:741
alt_id: CHEBI:19139
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" EXACT [KEGG COMPOUND:]
synonym: "12-Hydroxydihydrochelirubine" EXACT [KEGG COMPOUND:]
synonym: "12-hydroxychelirubine" EXACT [ChEBI:]
synonym: "C21H17NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHAJESKGINQOW-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05193 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17031

[Term]
id: CHEBI:28270
name: 10-hydroxydihydrochelirubine
alt_id: CHEBI:703
alt_id: CHEBI:19114
relationship: has_functional_parent CHEBI:17031

[Term]
id: CHEBI:31389
name: chelidonine
alt_id: CHEBI:622694
def: "A benzophenanthridine alkaloid that has formula C20H19NO5." []
synonym: "chelidonine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-chelidonine" EXACT [ChemIDplus:]
synonym: "Stylophorin" EXACT [ChemIDplus:]
synonym: "Chelidonine" EXACT [KEGG COMPOUND:]
synonym: "Helidonine" EXACT [ChemIDplus:]
synonym: "Khelidonin" EXACT [ChemIDplus:]
synonym: "Chelidonin" EXACT [ChemIDplus:]
synonym: "C20H19NO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12[C@@H](O)Cc3cc4OCOc4cc3[C@@]1([H])N(C)Cc1c3OCOc3ccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHKISGDRQRSCII-ZOCIIQOWBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4275089 "Beilstein Registry Number"
xref: Beilstein:97913 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12242 "KEGG COMPOUND"
xref: KEGG COMPOUND:476-32-4 "CAS Registry Number"
xref: ChemIDplus:476-32-4 "CAS Registry Number"
is_a: CHEBI:35506
is_a: CHEBI:38517

[Term]
id: CHEBI:28954
name: fagaronine
alt_id: CHEBI:300679
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H20NO4/h23H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOKZVPUCASIEBL-DMRVDWTJCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:52259-65-1 "CAS Registry Number"
xref: KEGG COMPOUND:C09438 "KEGG COMPOUND"
is_a: CHEBI:38517
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:38521
name: pyrrolizine alkaloid
synonym: "pyrrolizine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:38522

[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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJOOXTWCVPOHPT-MNHUKLIDBL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35506
is_a: CHEBI:38521

[Term]
id: CHEBI:9107
name: senecionine
alt_id: CHEBI:415941
def: "An ester that has formula C18H25NO5." []
synonym: "Senecionin" EXACT [ChemIDplus:]
synonym: "12-hydroxysenecionan-11,16-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "aureine" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKODIGSRFALUTA-JTLQZVBZBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:130-01-8 "CAS Registry Number"
xref: Beilstein:8162955 "Beilstein Registry Number"
xref: Beilstein:94450 "Beilstein Registry Number"
xref: Beilstein:934445 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06176 "KEGG COMPOUND"
xref: KEGG COMPOUND:130-01-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36330
is_a: CHEBI:35701

[Term]
id: CHEBI:52070
name: senecionine N-oxide
alt_id: CHEBI:545760
def: "A N-oxide that has formula C18H25NO6." []
synonym: "12-hydroxysenecionan-11,16-dione 4-oxide" EXACT IUPAC_NAME [IUPAC:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLGBHVNNYDZWGZ-GPUZEBNTBV" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C15612 "KEGG COMPOUND"
is_a: CHEBI:35580
relationship: has_functional_parent CHEBI:9107

[Term]
id: CHEBI:38523
name: benzazepine alkaloid
synonym: "benzazepine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:35676

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNCWDNRLFCEIRN-IAGOWNOFBM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38523
is_a: CHEBI:38527

[Term]
id: CHEBI:3540
name: cephalotaxine
alt_id: CHEBI:106810
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMNCVRSYJBNGLD-KURKYZTEBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10580 "KEGG COMPOUND"
xref: ChemIDplus:24316-19-6 "CAS Registry Number"
xref: Beilstein:628324 "Beilstein Registry Number"
xref: KEGG COMPOUND:24316-19-6 "CAS Registry Number"
is_a: CHEBI:38523
is_a: CHEBI:38527

[Term]
id: CHEBI:42944
name: galanthamine
alt_id: CHEBI:301013
alt_id: CHEBI:42935
alt_id: CHEBI:127639
alt_id: CHEBI:5264
def: "A benzazepine alkaloid that has formula C17H21NO3." []
synonym: "(-)-GALANTHAMINE" EXACT [MSDchem:]
synonym: "Galanthamine" EXACT [KEGG COMPOUND:]
synonym: "Galantamine" EXACT [KEGG COMPOUND:]
synonym: "galanthamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H21NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)Cc3ccc(OC)c(O2)c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASUTZQLVASHGKV-JDFRZJQEBY" EXACT InChIKey [ChEBI:]
xref: MSDchem:GNT "MSDchem"
xref: Beilstein:93736 "Beilstein Registry Number"
xref: ChemIDplus:357-70-0 "CAS Registry Number"
xref: KEGG COMPOUND:357-70-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08526 "KEGG COMPOUND"
is_a: CHEBI:38523
is_a: CHEBI:38527

[Term]
id: CHEBI:38605
name: phenethylamine alkaloid
synonym: "phenethylamine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:22315

[Term]
id: CHEBI:28346
name: mescaline
alt_id: CHEBI:137555
alt_id: CHEBI:6776
alt_id: CHEBI:25202
def: "A phenethylamine alkaloid that has formula C11H17NO3." []
synonym: "Meskalin" EXACT [ChEBI:]
synonym: "1-amino-2-(3,4,5-trimethoxyphenyl)ethane" EXACT [ChemIDplus:]
synonym: "3,4,5-trimethoxybenzeneethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "mezcalina" EXACT [ChEBI:]
synonym: "TMPEA" EXACT [NIST Chemistry WebBook:]
synonym: "mescalina" EXACT [ChEBI:]
synonym: "Mescalin" EXACT [ChemIDplus:]
synonym: "3,4,5-trimethoxyphenethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "3,4,5-trimethoxyphenylethylamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHCSKNNOAZULRK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1374088 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:54-04-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06546 "KEGG COMPOUND"
xref: KEGG COMPOUND:54-04-6 "CAS Registry Number"
xref: ChemIDplus:54-04-6 "CAS Registry Number"
is_a: CHEBI:38605
relationship: has_role CHEBI:35499

[Term]
id: CHEBI:3005
name: belladine
alt_id: CHEBI:269468
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTXRLUQBZWBCGH-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2817513 "Beilstein Registry Number"
xref: KEGG COMPOUND:501-06-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08518 "KEGG COMPOUND"
is_a: CHEBI:38605

[Term]
id: CHEBI:5764
name: hordenine
alt_id: CHEBI:543712
def: "A phenethylamine alkaloid that has formula C10H15NO." []
synonym: "N,N-Dimethyl-4-hydroxy-beta-phenethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyltyramine" EXACT [NIST Chemistry WebBook:]
synonym: "Hordenine" EXACT [KEGG COMPOUND:]
synonym: "4-[2-(dimethylamino)ethyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-(2-Dimethylaminoethyl)phenol" EXACT [ChemIDplus:]
synonym: "4-[2-(Dimethylamino)ethyl]phenol" EXACT [KEGG COMPOUND:]
synonym: "N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine" EXACT [NIST Chemistry WebBook:]
synonym: "C10H15NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUBCEEMXQZUPDQ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:539-15-1 "CAS Registry Number"
xref: ChemIDplus:539-15-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:539-15-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06199 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H18N/h14H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-LXCFBKGMCT" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC13H18N/h14H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEZLKOACVSPNER-ORBYZLHNDI" EXACT 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:3333
name: calycanthine
alt_id: CHEBI:603850
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSYCDVWYEVUDKQ-GXRSIYKFBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:595-05-1 "CAS Registry Number"
xref: ChemIDplus:595-05-1 "CAS Registry Number"
xref: Beilstein:96568 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10573 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:38964
is_a: CHEBI:38968

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1229276 "Beilstein Registry Number"
is_a: CHEBI:36820
is_a: CHEBI:38968

[Term]
id: CHEBI:38953
name: (+)-chimonanthine
alt_id: CHEBI:603851
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-CZYKHXBRBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:5142889 "Beilstein Registry Number"
xref: Beilstein:578995 "Beilstein Registry Number"
is_a: CHEBI:38955
relationship: is_enantiomer_of CHEBI:87

[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" EXACT [KEGG COMPOUND:]
synonym: "C23H28N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12Nc3ccccc3[C@]1(CCN2C)[C@]12CCN(C)[C@@]1([H])N(C)c1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSQUXSFTXJRLQJ-LDVJMBRRBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:630372 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09097 "KEGG COMPOUND"
xref: KEGG COMPOUND:5516-85-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38953
is_a: CHEBI:38970
relationship: is_enantiomer_of CHEBI:38969

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEOHDZULNTUKEK-ZJZGAYNABQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:583365 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:38953
relationship: is_enantiomer_of CHEBI:38972
is_a: CHEBI:38974

[Term]
id: CHEBI:87
name: (-)-chimonanthine
def: "A chimonanthine that has formula C22H26N4." []
synonym: "1-demethylcalycanthidine" EXACT [ChemIDplus:]
synonym: "chimonanthine" RELATED [ChemIDplus:]
synonym: "Chimonanthin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-FNAHDJPLBQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5545-89-1 "CAS Registry Number"
xref: KEGG COMPOUND:5545-89-1 "CAS Registry Number"
xref: Beilstein:1229277 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09133 "KEGG COMPOUND"
is_a: CHEBI:38955
relationship: is_enantiomer_of CHEBI:38953

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSQUXSFTXJRLQJ-WBADGQHEBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1230026 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:87
is_a: CHEBI:38970
relationship: is_enantiomer_of CHEBI:3332

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEOHDZULNTUKEK-MOUTVQLLBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1230306 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:87
relationship: is_enantiomer_of CHEBI:38973
is_a: CHEBI:38974

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSQUXSFTXJRLQJ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:630371 "Beilstein Registry Number"
is_a: CHEBI:38968
relationship: has_functional_parent 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOYXPMHLHJOGHD-ZDNVTZCJBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:7601922 "Beilstein Registry Number"
is_a: CHEBI:38955

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEOHDZULNTUKEK-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1230305 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:38955
is_a: CHEBI:38968

[Term]
id: CHEBI:8925
name: ryanodine
alt_id: CHEBI:370116
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)" EXACT [ChemIDplus:]
synonym: "Ryanodin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJSYXNQGLHBRRK-SFEDZAPPBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08705 "KEGG COMPOUND"
xref: Beilstein:6079034 "Beilstein Registry Number"
xref: KEGG COMPOUND:15662-33-6 "CAS Registry Number"
xref: ChemIDplus:15662-33-6 "CAS Registry Number"
relationship: has_role CHEBI:38809
relationship: has_role CHEBI:22917
is_a: CHEBI:22315

[Term]
id: CHEBI:47009
name: decahydroquinoline alkaloid
synonym: "decahydroquinoline alkaloid" EXACT [ChEBI:]
synonym: "decahydroquinoline alkaloids" EXACT [ChEBI:]
is_a: CHEBI:22315
is_a: CHEBI:26513

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOAGKNAZGHOTJU-PALKDTOHBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5659906 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09903 "KEGG COMPOUND"
xref: KEGG COMPOUND:89647-79-0 "CAS Registry Number"
is_a: CHEBI:35624
is_a: CHEBI:47009
is_a: CHEBI:26151

[Term]
id: CHEBI:6556
name: lucidine B
def: "A decahydroquinoline alkaloid that has formula C30H49N3O." []
synonym: "Serratanine" EXACT [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" EXACT [IUPAC:]
synonym: "Serratanine A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGALAVFQYJOLRQ-XLMCSZFMBZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09869 "KEGG COMPOUND"
xref: KEGG COMPOUND:71384-23-1 "CAS Registry Number"
xref: ChemIDplus:71384-23-1 "CAS Registry Number"
is_a: CHEBI:47009

[Term]
id: CHEBI:7849
name: oxolucidine B
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" EXACT [IUPAC:]
synonym: "Serratanine B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRIZONDFXOOWTA-MREYPERPBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:71384-25-3 "CAS Registry Number"
xref: ChemIDplus:71384-25-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09891 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:6556

[Term]
id: CHEBI:49317
name: benzopyridoquinolizidine alkaloid
synonym: "benzopyridoquinolizidine alkaloid" EXACT [ChEBI:]
synonym: "isoquinolinonaphthyridine alkaloids" EXACT [ChEBI:]
synonym: "isoquinolinonaphthyridine alkaloid" EXACT [ChEBI:]
synonym: "benzopyridoquinolizidine alkaloids" EXACT [ChEBI:]
is_a: CHEBI:22315

[Term]
id: CHEBI:50391
name: N-alkylated alkaloid
synonym: "N-alkylated alkaloid" EXACT [ChEBI:]
synonym: "N-alkylated alkaloids" EXACT [ChEBI:]
is_a: CHEBI:22315

[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" EXACT [ChemIDplus:]
xref: ChemIDplus:37279-84-8 "CAS Registry Number"
is_a: CHEBI:22315

[Term]
id: CHEBI:51879
name: bisindole alkaloid
def: "An alkaloid containing a bisindole skeleton." []
synonym: "bisindole alkaloids" EXACT [ChEBI:]
is_a: CHEBI:51877
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" EXACT [ChEBI:]
is_a: CHEBI:22315

[Term]
id: CHEBI:50942
name: heterocyclic natural product
synonym: "heterocyclic natural products" EXACT [ChEBI:]
is_a: CHEBI:33243
is_a: CHEBI:24532

[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" EXACT [ChEBI:]
synonym: "azaphilones" EXACT [ChEBI:]
is_a: CHEBI:50942

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLULUXWJVBHEMS-SNAWJCMRBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1299673 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLULUXWJVBHEMS-FNEOHHHZBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:7948089 "Beilstein Registry Number"
is_a: CHEBI:50943
relationship: is_enantiomer_of CHEBI:50945

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLULUXWJVBHEMS-KTBYTZPXBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8447891 "Beilstein Registry Number"
xref: ChemIDplus:3403-71-2 "CAS Registry Number"
is_a: CHEBI:50943
relationship: is_enantiomer_of CHEBI:50944

[Term]
id: CHEBI:24531
name: heterocyclic antibiotic
relationship: has_role CHEBI:22582
is_a: CHEBI:50942

[Term]
id: CHEBI:25558
name: organonitrogen heterocyclic antibiotic
synonym: "organonitrogen heterocyclic antibiotics" EXACT [ChEBI:]
is_a: CHEBI:24531
is_a: CHEBI:38101

[Term]
id: CHEBI:40009
name: cycloserine
alt_id: CHEBI:143740
def: "An organonitrogen heterocyclic antibiotic that has formula C3H6N2O2." []
synonym: "(+)-4-Amino-3-isoxazolidinone" EXACT [ChemIDplus:]
synonym: "alpha-Cycloserine" EXACT [NIST Chemistry WebBook:]
synonym: "(4R)-4-aminoisoxazolidin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-4-AMINO-ISOXAZOLIDIN-3-ONE" EXACT [MSDchem:]
synonym: "D-Cycloserine" EXACT [ChemIDplus:]
synonym: "C3H6N2O2" RELATED FORMULA [ChemIDplus:]
synonym: "N[C@@H]1CONC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYDCUQKUCUHJBH-FIXCMCSDDT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68-41-7 "CAS Registry Number"
xref: Beilstein:80798 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK14000007 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:68-41-7 "CAS Registry Number"
xref: MSDchem:4AX "MSDchem"
is_a: CHEBI:38329
is_a: CHEBI:25807
is_a: CHEBI:25558
relationship: has_role CHEBI:33231

[Term]
id: CHEBI:49318
name: piperidine antibiotic
is_a: CHEBI:25558
is_a: CHEBI:26151

[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:27617
name: Monensin
alt_id: CHEBI:25376
alt_id: CHEBI:6973
is_a: CHEBI:26179

[Term]
id: CHEBI:48516
name: thermorubin
def: "Antibiotic substance produced by Thermoactinomyces antibioticus." []
xref: Patent:US3300379 "Patent"
xref: ChemIDplus:11006-83-0 "CAS Registry Number"
xref: Patent:DE1180891 "Patent"
is_a: CHEBI:25807
relationship: has_part CHEBI:48480

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACAAVKGSTVOIQB-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08577 "KEGG COMPOUND"
xref: Beilstein:1294818 "Beilstein Registry Number"
xref: KEGG COMPOUND:3260-50-2 "CAS Registry Number"
is_a: CHEBI:33853
is_a: CHEBI:50942
is_a: CHEBI:38830

[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" EXACT [ChEBI:]
synonym: "4,6-Dihydroxyquinoline" EXACT [KEGG COMPOUND:]
synonym: "Quinoline-4,6-diol" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2nccc(O)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFALURCRIGINGT-XWKXFZRBCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:124068 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05639 "KEGG COMPOUND"
is_a: CHEBI:50942
is_a: CHEBI:26507

[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 parent hydrides" EXACT [ChEBI:]
synonym: "organic fundamental parents" EXACT [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" EXACT [IUPAC:]
synonym: "hydrocarbons" EXACT IUPAC_NAME [IUPAC:]
synonym: "hidrocarburo" EXACT [IUPAC:]
synonym: "Kohlenwasserstoff" EXACT [ChEBI:]
synonym: "hydrocarbure" EXACT [IUPAC:]
synonym: "Kohlenwasserstoffe" EXACT [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" EXACT [IUPAC:]
synonym: "alcanos" EXACT [IUPAC:]
synonym: "alcane" EXACT [IUPAC:]
synonym: "alcano" EXACT [IUPAC:]
synonym: "RH" EXACT [KEGG COMPOUND:]
synonym: "Alkane" EXACT [KEGG COMPOUND:]
synonym: "alkane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alkan" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01371 "KEGG COMPOUND"
is_a: CHEBI:24632
is_a: CHEBI:33653

[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" EXACT [IUPAC:]
synonym: "Heptadekan" EXACT [ChEBI:]
synonym: "n-heptadecane" EXACT [NIST Chemistry WebBook:]
synonym: "heptadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptadecane" EXACT [UniProt:]
synonym: "Heptadecane" EXACT [KEGG COMPOUND:]
synonym: "C17H36" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDJKXXJCMXVBJW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1738898 "Beilstein Registry Number"
xref: ChemIDplus:629-78-7 "CAS Registry Number"
xref: LIPID MAPS:LMFA11000003 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:629-78-7 "CAS Registry Number"
xref: KEGG COMPOUND:629-78-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01816 "KEGG COMPOUND"
is_a: CHEBI:18310

[Term]
id: CHEBI:32925
name: margaryl group
synonym: "CH3-[CH2]16-" EXACT [IUPAC:]
synonym: "margaryl" EXACT [ChEBI:]
synonym: "heptadecan-1-yl" EXACT [ChEBI:]
synonym: "heptadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H35" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16148
is_a: CHEBI:22323

[Term]
id: CHEBI:16183
name: methane
alt_id: CHEBI:14585
alt_id: CHEBI:6811
alt_id: CHEBI:25220
alt_id: CHEBI:162687
def: "A mononuclear parent hydride that has formula CH4." []
synonym: "methane" EXACT [ChEBI:]
synonym: "metano" EXACT [ChEBI:]
synonym: "CH4" EXACT [IUPAC:]
synonym: "marsh gas" EXACT [NIST Chemistry WebBook:]
synonym: "Methan" EXACT [ChEBI:]
synonym: "tetrahydridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl hydride" EXACT [ChemIDplus:]
synonym: "methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methane" EXACT [KEGG COMPOUND:]
synonym: "CH4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4/h1H4" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNWKTOKETHGBQD-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:74-82-8 "CAS Registry Number"
xref: ChemIDplus:1718732 "Beilstein Registry Number"
xref: Gmelin:59 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:74-82-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01438 "KEGG COMPOUND"
xref: KEGG COMPOUND:74-82-8 "CAS Registry Number"
xref: UM-BBD:c0095 "UM-BBD compID"
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:25251
alt_id: CHEBI:2449
alt_id: CHEBI:25252
alt_id: CHEBI:48801
synonym: "Methylgruppe" EXACT [ChEBI:]
synonym: "group methyle" EXACT [ChEBI:]
synonym: "alanine side-chain" EXACT [ChEBI:]
synonym: "grupo metilo" EXACT [ChEBI:]
synonym: "-CH3" EXACT [IUPAC:]
synonym: "-Me" EXACT [IUPAC:]
synonym: "methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-" EXACT [IUPAC:]
synonym: "METHYL GROUP" EXACT [MSDchem:]
synonym: "CH3" RELATED FORMULA [ChEBI:]
xref: MSDchem:CH3 "MSDchem"
relationship: is_substituent_group_from CHEBI:16183
is_a: CHEBI:50325
is_a: CHEBI:22323

[Term]
id: CHEBI:30039
name: methanetetrayl group
synonym: "methanetetrayl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">C<" EXACT [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16183
is_a: CHEBI:24433

[Term]
id: CHEBI:30040
name: methanediylidene group
synonym: "methanediylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=C=" EXACT [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16183
is_a: CHEBI:24433

[Term]
id: CHEBI:29432
name: methanylylidene group
synonym: "mu-methanylylidene" EXACT [IUPAC:]
synonym: "methanylylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "methine" EXACT [IUPAC:]
synonym: "methyne" EXACT [JCBN:]
synonym: "-CH=" EXACT [IUPAC:]
synonym: "methene" EXACT [ChEBI:]
synonym: "CH" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16183
is_a: CHEBI:24433

[Term]
id: CHEBI:29433
name: methanetriyl group
synonym: "mu3-methanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">CH-" EXACT [ChEBI:]
synonym: "-CH<" EXACT [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16183
is_a: CHEBI:24433

[Term]
id: CHEBI:50728
name: methylene group
alt_id: CHEBI:52580
alt_id: CHEBI:29359
alt_id: CHEBI:48800
synonym: "one carbon unit" EXACT [ChEBI:]
synonym: "methanediyl" RELATED [IUPAC:]
synonym: "Methylengruppe" EXACT [ChEBI:]
synonym: "metileno" EXACT [ChEBI:]
synonym: "methylene" RELATED [IUPAC:]
synonym: "methylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylen" EXACT [ChEBI:]
synonym: ">CH2" EXACT [IUPAC:]
synonym: "methano" EXACT [IUPAC:]
synonym: "-CH2-" EXACT [IUPAC:]
synonym: "METHYLENE GROUP" EXACT [MSDchem:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
xref: MSDchem:CH2 "MSDchem"
relationship: is_substituent_group_from CHEBI:16183
is_a: CHEBI:33471

[Term]
id: CHEBI:29358
name: methylidene group
synonym: "methanylidene" EXACT [IUPAC:]
synonym: "=CH2" EXACT [IUPAC:]
synonym: "methylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene" RELATED [ChEBI:]
synonym: "CH2=" EXACT [IUPAC:]
synonym: "CH2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33333
relationship: is_substituent_group_from CHEBI:16183

[Term]
id: CHEBI:29429
name: methylidyne group
synonym: "methylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "#CH" EXACT [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33474
relationship: is_substituent_group_from CHEBI:16183

[Term]
id: CHEBI:29431
name: methanetriyl
synonym: "hydridocarbon(3.)(quartet)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH(3.)" RELATED [IUPAC:]
synonym: "(CH)(3.)" EXACT [ChEBI:]
synonym: "methanetriyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH" RELATED FORMULA [ChEBI:]
relationship: has_parent_hydride CHEBI:16183

[Term]
id: CHEBI:39279
name: halomethane
synonym: "halomethane" EXACT [ChEBI:]
synonym: "halomethanes" EXACT [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:167811
alt_id: CHEBI:23015
alt_id: CHEBI:3400
def: "A chloromethane that has formula CCl4." []
synonym: "Tetrachlorkohlenstoff" EXACT [ChEBI:]
synonym: "tetrachloromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetra" EXACT [ChEBI:]
synonym: "CCl4" EXACT [IUPAC:]
synonym: "tetrachloridocarbon" EXACT [IUPAC:]
synonym: "Tetrachlormethan" EXACT [NIST Chemistry WebBook:]
synonym: "Kohlenstofftetrachlorid" EXACT [ChEBI:]
synonym: "Carbon tetrachloride" EXACT [KEGG COMPOUND:]
synonym: "Tetrachloromethane" EXACT [KEGG COMPOUND:]
synonym: "CCl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CCl4/c2-1(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZGDMQKNWNREIO-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56-23-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:56-23-5 "CAS Registry Number"
xref: Beilstein:1098295 "Beilstein Registry Number"
xref: Gmelin:2347 "Gmelin Registry Number"
xref: UM-BBD:c0486 "UM-BBD compID"
xref: KEGG COMPOUND:C07561 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-23-5 "CAS Registry Number"
is_a: CHEBI:39226
is_a: CHEBI:23148

[Term]
id: CHEBI:35255
name: chloroform
alt_id: CHEBI:34628
alt_id: CHEBI:23143
alt_id: CHEBI:167839
def: "A chloromethane that has formula CHCl3." []
synonym: "1,1,1-trichloromethane" EXACT [ChemIDplus:]
synonym: "chloroforme" EXACT [ChemIDplus:]
synonym: "chloroformium pro narcosi" EXACT [ChEBI:]
synonym: "trichloromethane" EXACT [ChEBI:]
synonym: "Trichlormethan" EXACT [NIST Chemistry WebBook:]
synonym: "Chloroform" EXACT [KEGG COMPOUND:]
synonym: "chloroform" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloromethane" EXACT [NIST Chemistry WebBook:]
synonym: "CHCl3" EXACT [IUPAC:]
synonym: "CHCl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHCl3/c2-1(3)4/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEDRZPFGACZZDS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67-66-3 "CAS Registry Number"
xref: ChemIDplus:1731042 "Beilstein Registry Number"
xref: KEGG COMPOUND:67-66-3 "CAS Registry Number"
xref: KEGG COMPOUND:C13827 "KEGG COMPOUND"
xref: UM-BBD:c0595 "UM-BBD compID"
xref: NIST Chemistry WebBook:67-66-3 "CAS Registry Number"
xref: Gmelin:1837 "Gmelin Registry Number"
relationship: has_role CHEBI:38870
is_a: CHEBI:23148

[Term]
id: CHEBI:30736
name: trichloromethyl group
synonym: "-CCl3" EXACT [IUPAC:]
synonym: "trichloromethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCl3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:35255
is_a: CHEBI:50491

[Term]
id: CHEBI:36014
name: chloromethane
alt_id: CHEBI:33185
alt_id: CHEBI:25247
alt_id: CHEBI:290723
def: "A chloromethane that has formula CH3Cl." []
synonym: "chloromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "monochloromethane" EXACT [ChemIDplus:]
synonym: "MeCl" EXACT [IUPAC:]
synonym: "Methylchlorid" EXACT [NIST Chemistry WebBook:]
synonym: "CH3Cl" EXACT [IUPAC:]
synonym: "methyl chloride" EXACT [ChemIDplus:]
synonym: "methylchloride" EXACT [ChemIDplus:]
synonym: "CH3Cl" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C([H])([H])Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3Cl/c1-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NEHMKBQYUWJMIP-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1696839 "Beilstein Registry Number"
xref: ChemIDplus:74-87-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:74-87-3 "CAS Registry Number"
xref: Gmelin:24898 "Gmelin Registry Number"
xref: UM-BBD:c0599 "UM-BBD compID"
is_a: CHEBI:23148
is_a: CHEBI:25253

[Term]
id: CHEBI:15767
name: dichloromethane
alt_id: CHEBI:167785
alt_id: CHEBI:23701
alt_id: CHEBI:4504
alt_id: CHEBI:14139
def: "A chloromethane that has formula CH2Cl2." []
synonym: "methane dichloride" EXACT [NIST Chemistry WebBook:]
synonym: "methylene bichloride" EXACT [NIST Chemistry WebBook:]
synonym: "dichloromethane" EXACT [ChEBI:]
synonym: "chlorure de methylene" EXACT [ChemIDplus:]
synonym: "DCM" EXACT [NIST Chemistry WebBook:]
synonym: "Dichlormethan" EXACT [ChEBI:]
synonym: "Methylenchlorid" EXACT [ChEBI:]
synonym: "dichloromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylene dichloride" EXACT [KEGG COMPOUND:]
synonym: "Methylene chloride" EXACT [KEGG COMPOUND:]
synonym: "Dichloromethane" EXACT [KEGG COMPOUND:]
synonym: "dichloromethane" EXACT [UniProt:]
synonym: "CH2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2Cl2/c2-1-3/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMWUJEATGCHHMB-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:75-09-2 "CAS Registry Number"
xref: Gmelin:1302 "Gmelin Registry Number"
xref: Beilstein:1730800 "Beilstein Registry Number"
xref: UM-BBD:c0233 "UM-BBD compID"
xref: ChemIDplus:75-09-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02271 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-09-2 "CAS Registry Number"
is_a: CHEBI:23148

[Term]
id: CHEBI:39278
name: bromomethanes
is_a: CHEBI:22929
is_a: CHEBI:39279

[Term]
id: CHEBI:39275
name: bromomethane
alt_id: CHEBI:167908
def: "A methyl halide that has formula CH3Br." []
synonym: "monobromomethane" EXACT [ChemIDplus:]
synonym: "MeBr" EXACT [IUPAC:]
synonym: "CH3Br" EXACT [IUPAC:]
synonym: "Monobrommethan" EXACT [ChEBI:]
synonym: "Embafume" EXACT [ChemIDplus:]
synonym: "bromomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylbromid" EXACT [NIST Chemistry WebBook:]
synonym: "Brommethan" EXACT [ChEBI:]
synonym: "methyl bromide" EXACT [NIST Chemistry WebBook:]
synonym: "BROMOMETHANE" EXACT [MSDchem:]
synonym: "CH3Br" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([H])Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3Br/c1-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZUXJHMPEANEGY-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:74-83-9 "CAS Registry Number"
xref: Beilstein:1209223 "Beilstein Registry Number"
xref: MSDchem:BMM "MSDchem"
xref: Gmelin:916 "Gmelin Registry Number"
xref: ChemIDplus:74-83-9 "CAS Registry Number"
is_a: CHEBI:25253
relationship: has_role CHEBI:39277
is_a: CHEBI:39278

[Term]
id: CHEBI:38682
name: bromoform
alt_id: CHEBI:362842
alt_id: CHEBI:49730
alt_id: CHEBI:29363
alt_id: CHEBI:34592
def: "A bromomethane that has formula CHBr3." []
synonym: "methyl tribromide" EXACT [ChemIDplus:]
synonym: "Tribrommethan" EXACT [NIST Chemistry WebBook:]
synonym: "TRIBROMOMETHANE" EXACT [MSDchem:]
synonym: "CHBr3" EXACT [IUPAC:]
synonym: "bromoform" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tribromomethane" EXACT [KEGG COMPOUND:]
synonym: "Bromoform" EXACT [KEGG COMPOUND:]
synonym: "CHBr3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHBr3/c2-1(3)4/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIKBFYAXUHHXCS-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1731048 "Beilstein Registry Number"
xref: ChemIDplus:75-25-2 "CAS Registry Number"
xref: Gmelin:49500 "Gmelin Registry Number"
xref: MSDchem:MBR "MSDchem"
xref: NIST Chemistry WebBook:75-25-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14707 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-25-2 "CAS Registry Number"
is_a: CHEBI:39278

[Term]
id: CHEBI:47077
name: dibromomethane
def: "A bromomethane that has formula CH2Br2." []
synonym: "methylene dibromide" EXACT [NIST Chemistry WebBook:]
synonym: "Methylenbromid" EXACT [ChEBI:]
synonym: "Dibrommethan" EXACT [ChEBI:]
synonym: "DIBROMOMETHANE" EXACT [MSDchem:]
synonym: "dibromomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene bromide" EXACT [ChemIDplus:]
synonym: "CH2Br2" EXACT [NIST Chemistry WebBook:]
synonym: "CH2Br2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2Br2/c2-1-3/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJBFPHVGVWTDIP-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:74-95-3 "CAS Registry Number"
xref: Beilstein:969143 "Beilstein Registry Number"
xref: MSDchem:2BM "MSDchem"
xref: Gmelin:25649 "Gmelin Registry Number"
xref: ChemIDplus:74-95-3 "CAS Registry Number"
is_a: CHEBI:39278

[Term]
id: CHEBI:47875
name: tetrabromomethane
def: "A bromomethane that has formula CBr4." []
synonym: "methane tetrabromide" EXACT [NIST Chemistry WebBook:]
synonym: "Tetrabromkohlenstoff" EXACT [ChEBI:]
synonym: "tetrabromidocarbon" EXACT [IUPAC:]
synonym: "Tetrabrommethan" EXACT [ChEBI:]
synonym: "CBr4" EXACT [IUPAC:]
synonym: "tetrabromomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon tetrabromide" EXACT [ChemIDplus:]
synonym: "Kohlenstofftetrabromid" EXACT [ChEBI:]
synonym: "carbon bromide" EXACT [NIST Chemistry WebBook:]
synonym: "CBr4" RELATED FORMULA [ChEBI:]
synonym: "BrC(Br)(Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CBr4/c2-1(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJUGFYREWKUQJT-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1732799 "Beilstein Registry Number"
xref: Gmelin:26450 "Gmelin Registry Number"
xref: ChemIDplus:558-13-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:558-13-4 "CAS Registry Number"
is_a: CHEBI:39278

[Term]
id: CHEBI:39281
name: fluoromethanes
is_a: CHEBI:39279

[Term]
id: CHEBI:28826
name: fluoromethane
alt_id: CHEBI:25250
alt_id: CHEBI:290722
alt_id: CHEBI:5117
def: "A fluoromethane that has formula CH3F." []
synonym: "Methylfluorid" EXACT [ChEBI:]
synonym: "fluoromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monofluormethan" EXACT [ChEBI:]
synonym: "MeF" EXACT [IUPAC:]
synonym: "CH3F" EXACT [IUPAC:]
synonym: "Freon 41" EXACT [UM-BBD:]
synonym: "Fluormethan" EXACT [ChEBI:]
synonym: "Methyl fluoride" EXACT [KEGG COMPOUND:]
synonym: "Fluoromethane" EXACT [KEGG COMPOUND:]
synonym: "CH3F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])([H])F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3F/c1-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBVXSUQYWXRMNV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1730725 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:593-53-3 "CAS Registry Number"
xref: Gmelin:391 "Gmelin Registry Number"
xref: ChemIDplus:593-53-3 "CAS Registry Number"
xref: UM-BBD:c0354 "UM-BBD compID"
xref: KEGG COMPOUND:C11147 "KEGG COMPOUND"
xref: KEGG COMPOUND:593-53-3 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Tetrafluorkohlenstoff" EXACT [ChEBI:]
synonym: "Tetrafluormethan" EXACT [ChEBI:]
synonym: "Halon 14" EXACT [NIST Chemistry WebBook:]
synonym: "perfluoromethane" EXACT [NIST Chemistry WebBook:]
synonym: "carbon tetrafluoride" EXACT [ChemIDplus:]
synonym: "CF4" EXACT [IUPAC:]
synonym: "tetrafluoridocarbon" EXACT [IUPAC:]
synonym: "tetrafluoromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Freon 14" EXACT [NIST Chemistry WebBook:]
synonym: "CF4" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CF4/c2-1(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXEYQDLBPFQVAA-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75-73-0 "CAS Registry Number"
xref: Gmelin:2016 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-73-0 "CAS Registry Number"
xref: Beilstein:1697288 "Beilstein Registry Number"
is_a: CHEBI:38824
is_a: CHEBI:39281

[Term]
id: CHEBI:50127
name: trifluoromethyl group
synonym: "trifluoromethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CF3" EXACT [IUPAC:]
synonym: "CF3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:41550
relationship: is_substituent_group_from CHEBI:38825
is_a: CHEBI:50491

[Term]
id: CHEBI:41550
name: fluoroform
alt_id: CHEBI:41543
alt_id: CHEBI:24073
def: "A fluoromethane that has formula CHF3." []
synonym: "TRIFLUOROMETHANE" EXACT [MSDchem:]
synonym: "Freon 23" EXACT [ChemIDplus:]
synonym: "methyl trifluoride" EXACT [NIST Chemistry WebBook:]
synonym: "fluoroform" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHF3" EXACT [IUPAC:]
synonym: "carbon trifluoride" EXACT [UM-BBD:]
synonym: "Freon F-23" EXACT [NIST Chemistry WebBook:]
synonym: "CHF3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHF3/c2-1(3)4/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPDWGBQVDMORPB-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MSDchem:CFT "MSDchem"
xref: ChemIDplus:75-46-7 "CAS Registry Number"
xref: Gmelin:1543 "Gmelin Registry Number"
xref: UM-BBD:c0802 "UM-BBD compID"
xref: Beilstein:1731035 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-46-7 "CAS Registry Number"
is_a: CHEBI:39281

[Term]
id: CHEBI:36810
name: (trifluoromethyl)benzene
alt_id: CHEBI:116594
synonym: "alpha,alpha,alpha-trifluorotoluene" EXACT [NIST Chemistry WebBook:]
synonym: "benzotrifluoride" EXACT [ChemIDplus:]
synonym: "trifluoromethylbenzene" EXACT [ChemIDplus:]
synonym: "(trifluoromethyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylfluoroform" EXACT [NIST Chemistry WebBook:]
synonym: "omega-trifluorotoluene" EXACT [NIST Chemistry WebBook:]
synonym: "C7H5F3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GETTZEONDQJALK-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1906908 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:98-08-8 "CAS Registry Number"
xref: ChemIDplus:98-08-8 "CAS Registry Number"
xref: Gmelin:3670 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:41550

[Term]
id: CHEBI:5118
name: fluoxetine
alt_id: CHEBI:102223
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" EXACT [ChemIDplus:]
synonym: "Prozac" EXACT BRAND_NAME [DrugBank:]
synonym: "(+-)-N-methyl-gamma-(4-(trifluoromethyl)phenoxy)benzenepropanamine" EXACT [ChemIDplus:]
synonym: "N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoxetine" RELATED INN [ChEBI:]
synonym: "fluoxetinum" EXACT INN [ChemIDplus:]
synonym: "fluoxetina" EXACT INN [ChemIDplus:]
synonym: "C17H18F3NO" RELATED FORMULA [KEGG DRUG:]
synonym: "CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTHCYVBBDHJXIQ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00472 "DrugBank"
xref: Patent:DE2500110 "Patent"
xref: KEGG DRUG:D00326 "KEGG DRUG"
xref: KEGG DRUG:54910-89-3 "CAS Registry Number"
xref: ChemIDplus:54910-89-3 "CAS Registry Number"
xref: Beilstein:39914106 "Beilstein Registry Number"
xref: Patent:US4314081 "Patent"
relationship: has_role CHEBI:35469
is_a: CHEBI:33836
relationship: has_functional_parent CHEBI:36810

[Term]
id: CHEBI:42578
name: 4-(trifluoromethyl)phenol
alt_id: CHEBI:421351
alt_id: CHEBI:42573
alt_id: CHEBI:36811
synonym: "4-(trifluoromethyl)phenol" EXACT [MSDchem:]
synonym: "ALPHA,ALPHA,ALPHA-TRIFLUORO-P-CRESOL" EXACT [MSDchem:]
synonym: "4-hydroxybenzotrifluoride" EXACT [NIST Chemistry WebBook:]
synonym: "4-(trifluoromethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha,alpha,alpha-trifluoro-p-cresol" EXACT [NIST Chemistry WebBook:]
synonym: "4-trifluoromethylphenol" EXACT [ChemIDplus:]
synonym: "C7H5F3O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAYGVMXZJBFEMB-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1637019 "Beilstein Registry Number"
xref: MSDchem:FCR "MSDchem"
xref: NIST Chemistry WebBook:402-45-9 "CAS Registry Number"
xref: ChemIDplus:402-45-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:36810
relationship: has_functional_parent CHEBI:17847

[Term]
id: CHEBI:47855
name: difluoromethane
alt_id: CHEBI:290678
def: "A fluoromethane that has formula CH2F2." []
synonym: "methylene difluoride" EXACT [ChemIDplus:]
synonym: "difluoromethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF2H2" EXACT [ChEBI:]
synonym: "Freon 32" EXACT [ChemIDplus:]
synonym: "methylene fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "CH2F2" EXACT [NIST Chemistry WebBook:]
synonym: "Difluormethan" EXACT [ChEBI:]
synonym: "CH2F2" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2F2/c2-1-3/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWRIWBAIICGTTQ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:259463 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-10-5 "CAS Registry Number"
xref: Beilstein:1730795 "Beilstein Registry Number"
xref: ChemIDplus:75-10-5 "CAS Registry Number"
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" EXACT [SUBMITTER:]
synonym: "CHF2-" EXACT [SUBMITTER:]
synonym: "CHF2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:47855
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" EXACT [ChemIDplus:]
synonym: "triiodomethane" EXACT [NIST Chemistry WebBook:]
synonym: "Jodoform" EXACT [NIST Chemistry WebBook:]
synonym: "iodoform" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHI3" EXACT [IUPAC:]
synonym: "CHI3" RELATED FORMULA [ChEBI:]
synonym: "[H]C(I)(I)I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHI3/c2-1(3)4/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKJPEAGHQZHRQV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75-47-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:75-47-8 "CAS Registry Number"
xref: KEGG DRUG:D01910 "KEGG DRUG"
is_a: CHEBI:39284

[Term]
id: CHEBI:39282
name: iodomethane
alt_id: CHEBI:291496
def: "An iodomethane that has formula CH3I." []
synonym: "iodomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl iodide" EXACT [ChemIDplus:]
synonym: "Methyliodid" EXACT [ChEBI:]
synonym: "monoiodomethane" EXACT [NIST Chemistry WebBook:]
synonym: "CH3I" EXACT [IUPAC:]
synonym: "Methyljodid" EXACT [NIST Chemistry WebBook:]
synonym: "Iodmethan" EXACT [ChEBI:]
synonym: "Monoiodmethan" EXACT [ChEBI:]
synonym: "Jod-methan" EXACT [NIST Chemistry WebBook:]
synonym: "MeI" EXACT [IUPAC:]
synonym: "CH3I" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([H])I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3I/c1-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=INQOMBQAUSQDDS-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:969135 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:74-88-4 "CAS Registry Number"
xref: ChemIDplus:74-88-4 "CAS Registry Number"
xref: Gmelin:1233 "Gmelin Registry Number"
is_a: CHEBI:25253
is_a: CHEBI:39284
relationship: has_role CHEBI:39277

[Term]
id: CHEBI:34591
name: bromodichloromethane
alt_id: CHEBI:363138
def: "A halomethane that has formula CHBrCl2." []
synonym: "dichloromonobromomethane" EXACT [NIST Chemistry WebBook:]
synonym: "dichlorobromomethane" EXACT [NIST Chemistry WebBook:]
synonym: "Bromodichloromethane" EXACT [KEGG COMPOUND:]
synonym: "monobromodichloromethane" EXACT [ChemIDplus:]
synonym: "CHBrCl2" EXACT [IUPAC:]
synonym: "bromo(dichloro)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHBrCl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cl)(Cl)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHBrCl2/c2-1(3)4/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMWLUWPQPKEARP-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14708 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:75-27-4 "CAS Registry Number"
xref: ChemIDplus:75-27-4 "CAS Registry Number"
xref: ChemIDplus:1697005 "Beilstein Registry Number"
xref: Gmelin:25941 "Gmelin Registry Number"
xref: KEGG COMPOUND:75-27-4 "CAS Registry Number"
is_a: CHEBI:39279

[Term]
id: CHEBI:362644
name: trichlorofluoromethane
alt_id: CHEBI:48236
synonym: "FC(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CCl3F/c2-1(3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYRMSUTZVYGINF-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39279

[Term]
id: CHEBI:25253
name: methyl halide
relationship: has_parent_hydride CHEBI:16183

[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" EXACT [IUPAC:]
synonym: "alkyl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "alkyl group" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupo alquilo" EXACT [IUPAC:]
synonym: "grupos alquilo" EXACT [IUPAC:]
is_a: CHEBI:33248
relationship: is_substituent_group_from CHEBI:18310

[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" EXACT [ChEBI:]
synonym: "Bu" EXACT [IUPAC:]
synonym: "butyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-[CH2]3-CH3" EXACT [ChEBI:]
synonym: "CH3-[CH2]3-" EXACT [IUPAC:]
synonym: "BUTYL GROUP" EXACT [MSDchem:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
xref: MSDchem:BUT "MSDchem"
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:37808

[Term]
id: CHEBI:23081
name: ceryl group
synonym: "hexacosan-1-yl" EXACT [ChEBI:]
synonym: "CH3-[CH2]25-" EXACT [IUPAC:]
synonym: "ceryl" EXACT [ChEBI:]
synonym: "hexacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H53" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:32940

[Term]
id: CHEBI:23580
name: decyl group
synonym: "CH3-[CH2]9-" EXACT [IUPAC:]
synonym: "decan-1-yl" EXACT [ChEBI:]
synonym: "decyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dec" RELATED [CBN:]
synonym: "C10H21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:41808

[Term]
id: CHEBI:23870
name: dodecyl group
synonym: "dodecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecan-1-yl" EXACT [ChEBI:]
synonym: "Dod" EXACT [CBN:]
synonym: "lauryl" EXACT [ChEBI:]
synonym: "CH3-[CH2]11-" EXACT [IUPAC:]
synonym: "C12H25" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:28817

[Term]
id: CHEBI:24526
name: heptyl group
synonym: "heptyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hp" EXACT [CBN:]
synonym: "CH3-[CH2]6-" EXACT [IUPAC:]
synonym: "heptan-1-yl" EXACT [ChEBI:]
synonym: "C7H15" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:43098

[Term]
id: CHEBI:24593
name: hexyl group
synonym: "Hx" EXACT [CBN:]
synonym: "n-hexyl group" EXACT [ChEBI:]
synonym: "CH3-[CH2]5-" EXACT [IUPAC:]
synonym: "hexyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexan-1-yl" EXACT [ChEBI:]
synonym: "C6H13" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:29021

[Term]
id: CHEBI:25453
name: myricyl group
synonym: "myricyl" EXACT [ChEBI:]
synonym: "triacontyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "melissyl" EXACT [ChEBI:]
synonym: "CH3-[CH2]29-" EXACT [IUPAC:]
synonym: "C30H61" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:31006

[Term]
id: CHEBI:25457
name: myristyl group
synonym: "CH3-[CH2]13-" EXACT [IUPAC:]
synonym: "tetradecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "myristyl" EXACT [ChEBI:]
synonym: "C14H29" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:41253

[Term]
id: CHEBI:25589
name: nonyl group
synonym: "nonan-1-yl" EXACT [ChEBI:]
synonym: "nonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nn" EXACT [CBN:]
synonym: "CH3-[CH2]8-" EXACT [IUPAC:]
synonym: "C9H19" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:32892

[Term]
id: CHEBI:25657
name: octyl group
synonym: "octan-1-yl" EXACT [ChEBI:]
synonym: "Oc" EXACT [CBN:]
synonym: "CH3-[CH2]7-" EXACT [IUPAC:]
synonym: "octyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H17" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:17590

[Term]
id: CHEBI:25842
name: palmityl group
synonym: "CH3-[CH2]15-" EXACT [ChEBI:]
synonym: "hexadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetyl group" EXACT [ChEBI:]
synonym: "C16H33" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:45296

[Term]
id: CHEBI:25902
name: pentyl group
synonym: "pentyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentan-1-yl" EXACT [ChEBI:]
synonym: "Pe" EXACT [CBN:]
synonym: "CH3-[CH2]4-" EXACT [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:37830

[Term]
id: CHEBI:26308
name: propyl group
synonym: "propan-1-yl" EXACT [ChEBI:]
synonym: "CH3-[CH2]2-" EXACT [IUPAC:]
synonym: "n-propyl" EXACT [ChEBI:]
synonym: "-[CH2]2-CH3" EXACT [ChEBI:]
synonym: "Pr" RELATED [CBN:]
synonym: "propyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:32879

[Term]
id: CHEBI:26755
name: stearyl group
synonym: "octadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]17-" EXACT [IUPAC:]
synonym: "octadecan-1-yl" EXACT [ChEBI:]
synonym: "C18H37" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:32926

[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" EXACT [ChEBI:]
synonym: "alkylsulfonic acids" EXACT [ChEBI:]
relationship: has_part CHEBI:22323
is_a: CHEBI:33551

[Term]
id: CHEBI:27376
name: methanesulfonic acid
alt_id: CHEBI:6813
def: "An alkanesulfonic acid that has formula CH4O3S." []
synonym: "methylsulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Methansulfonsaeure" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFVFQIVMOAPDHO-QEZKKOIZCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75-75-2 "CAS Registry Number"
xref: Gmelin:1681 "Gmelin Registry Number"
xref: Beilstein:1446024 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-75-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11145 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-75-2 "CAS Registry Number"
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:25224

[Term]
id: CHEBI:48544
name: methanesulfonates
def: "Esters or salts of methanesulfonic acid." []
relationship: has_functional_parent CHEBI:27376
is_a: CHEBI:33261

[Term]
id: CHEBI:38037
name: methanesulfonate salt
synonym: "methanesulfonate salts" EXACT [ChEBI:]
synonym: "mesylate salts" EXACT [ChEBI:]
is_a: CHEBI:48544

[Term]
id: CHEBI:24624
name: hycanthone methanesulfonate
relationship: has_role CHEBI:22333
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: "Prochlorperazine mesilate" EXACT [KEGG COMPOUND:]
synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine dimethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prochlorperazine mesylate" EXACT [KEGG COMPOUND:]
synonym: "Prochlorperazine dimethanesulfonate" EXACT [ChemIDplus:]
synonym: "C20H24ClN3S.CH4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H+].[H+].CS([O-])(=O)=O.CS([O-])(=O)=O.CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC20H24ClN3S.2CH3O3S.2H/q;2*-1;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTOOUKJFDLARFG-QRPHVTPMCX" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00433 "DrugBank"
xref: KEGG DRUG:D02022 "KEGG DRUG"
xref: ChemIDplus:51888-09-6 "CAS Registry Number"
xref: KEGG COMPOUND:C13524 "KEGG COMPOUND"
is_a: CHEBI:38037
relationship: has_part CHEBI:8435

[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" EXACT [ChemIDplus:]
synonym: "Teveten" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "eprosartan mesylate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;/f/h26,28H;2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJSLTDBPKHORNY-MERKGWCUDX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02082 "KEGG DRUG"
xref: Beilstein:9889741 "Beilstein Registry Number"
xref: ChemIDplus:144143-96-4 "CAS Registry Number"
relationship: has_role CHEBI:35674
relationship: has_part CHEBI:4814
is_a: CHEBI:38037

[Term]
id: CHEBI:50194
name: pefloxacin mesylate
def: "A methanesulfonate salt that has formula C17H20FN3O3.CH4SO3." []
synonym: "Pefloxacin methanesulfonate" EXACT [DrugBank:]
synonym: "Perti" EXACT 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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC17H20FN3O3.CH3O3S.H/h23H;;/q;-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQQSBEDKMRHYME-VRFYPRMICV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4092574 "Beilstein Registry Number"
xref: DrugBank:DB00487 "DrugBank"
xref: KEGG DRUG:D02307 "KEGG DRUG"
xref: ChemIDplus:70458-95-6 "CAS Registry Number"
relationship: has_role CHEBI:36047
relationship: has_part CHEBI:50199
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" EXACT [DrugBank:]
synonym: "(Diallylamino-4'-6'-triazinyl-2')-1-(bis p-fluorobenzydryl)-4 piperazine bis methanesulfonate" EXACT [ChemIDplus:]
synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine dimethanesulfonate" EXACT [ChemIDplus:]
synonym: "6-(4-(Bis(4-fluorophenyl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-1,3,5-triazine-2,4-diamine dimethanesulfonate" EXACT [ChemIDplus:]
synonym: "Almitrine mesylate" EXACT [KEGG DRUG:]
synonym: "Almitrine dimethanesulfonate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29-30H;2*2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRDBGMJEPGXQHJ-SZORLQBACD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5473183 "Beilstein Registry Number"
xref: KEGG DRUG:D02822 "KEGG DRUG"
xref: DrugBank:DB01430 "DrugBank"
xref: ChemIDplus:29608-49-9 "CAS Registry Number"
xref: KEGG DRUG:29608-49-9 "CAS Registry Number"
xref: ChEMBL:1352353 "PubMed citation"
is_a: CHEBI:38037
relationship: has_part CHEBI:53778
relationship: has_role CHEBI:35337

[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" EXACT [ChemIDplus:]
synonym: "hexadecane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cetylsulfonic acid" EXACT [ChemIDplus:]
synonym: "hexadecane-1-sulphonic acid" EXACT [ChemIDplus:]
synonym: "1-HEXADECANOSULFONIC ACID" EXACT [MSDchem:]
synonym: "C16H34O3S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSILHZFTFWOUJR-HCKMINDGCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1789439 "Beilstein Registry Number"
xref: ChemIDplus:6140-88-1 "CAS Registry Number"
xref: MSDchem:HDS "MSDchem"
is_a: CHEBI:47901
relationship: is_conjugate_acid_of CHEBI:32913

[Term]
id: CHEBI:43275
name: hexadecane-1-sulfonyl fluoride
alt_id: CHEBI:254097
alt_id: CHEBI:43273
alt_id: CHEBI:32911
def: "An acyl fluoride that has formula C16H33FO2S." []
synonym: "1-HEXADECYLSULFONYL FLUORIDE" EXACT [MSDchem:]
synonym: "hexadecane-1-sulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexadecanesulfonyl fluoride" EXACT [ChemIDplus:]
synonym: "1-hexadecanesulfonyl fluoride" EXACT [ChemIDplus:]
synonym: "C16H33FO2S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCS(F)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIVFMUVBIHIZAM-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: MSDchem:HSF "MSDchem"
xref: Beilstein:4411921 "Beilstein Registry Number"
xref: ChemIDplus:86855-26-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:43043
is_a: CHEBI:38110

[Term]
id: CHEBI:38112
name: phenylmethanesulfonic acid
is_a: CHEBI:47901

[Term]
id: CHEBI:8102
name: phenylmethanesulfonyl fluoride
alt_id: CHEBI:418453
def: "An acyl fluoride that has formula C7H7FO2S." []
synonym: "Benzenemethanesulfonyl fluoride" EXACT [KEGG COMPOUND:]
synonym: "alpha-toluenesulfonyl fluoride" EXACT [ChemIDplus:]
synonym: "alpha-toluenesulphonyl fluoride" EXACT [ChemIDplus:]
synonym: "PMSF" EXACT [KEGG COMPOUND:]
synonym: "phenylmethanesulfonyl fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylmethanesulfonyl fluoride" EXACT [KEGG COMPOUND:]
synonym: "phenylmethylsulfonyl fluoride" EXACT [ChemIDplus:]
synonym: "C7H7FO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FS(=O)(=O)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBYRMVIVWMBXKQ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:329-98-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06747 "KEGG COMPOUND"
xref: ChemIDplus:329-98-6 "CAS Registry Number"
xref: ChemIDplus:2088311 "Beilstein Registry Number"
is_a: CHEBI:38110
relationship: has_functional_parent CHEBI:38112

[Term]
id: CHEBI:30353
name: isopropyl group
synonym: "iPr" EXACT [CBN:]
synonym: "propan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylethyl" EXACT [IUPAC:]
synonym: "-CH(CH3)2" EXACT [ChEBI:]
synonym: "valine side-chain" EXACT [ChEBI:]
synonym: "isopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2CH-" EXACT [IUPAC:]
synonym: "C3H7" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32879
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 [MSDchem:]
synonym: "ethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-C2H5" EXACT [ChEBI:]
synonym: "-Et" EXACT [IUPAC:]
synonym: "CH3-CH2-" EXACT [IUPAC:]
synonym: "-CH2-CH3" EXACT [IUPAC:]
synonym: "C2H5" RELATED FORMULA [ChEBI:]
xref: MSDchem:ETH "MSDchem"
relationship: is_substituent_group_from CHEBI:42266
is_a: CHEBI:22323

[Term]
id: CHEBI:30356
name: isobutyl group
synonym: "2-methylpropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "leucine side-chain" EXACT [ChEBI:]
synonym: "iBu" EXACT [CBN:]
synonym: "(CH3)2CH-CH2-" EXACT [IUPAC:]
synonym: "2-methylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-CH(CH3)2" EXACT [ChEBI:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30363
is_a: CHEBI:22323
is_a: CHEBI:50325

[Term]
id: CHEBI:32880
name: pentan-2-yl group
synonym: "CH3-CH2-CH2-CH(CH3)-" EXACT [IUPAC:]
synonym: "pentan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylbutyl" EXACT [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:37830
is_a: CHEBI:22323

[Term]
id: CHEBI:30359
name: isopentyl group
synonym: "-[CH2]2-CH(CH3)2" EXACT [ChEBI:]
synonym: "iPe" EXACT [CBN:]
synonym: "(CH3)2CH-[CH2]2-" EXACT [IUPAC:]
synonym: "isopentyl" EXACT [IUPAC:]
synonym: "3-methylbutyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylbutan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30362
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" EXACT [IUPAC:]
synonym: "(CH3)2CH(CH3)-" EXACT [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30362
is_a: CHEBI:22323

[Term]
id: CHEBI:30360
name: tert-pentyl group
synonym: "-C(CH3)2-CH2-CH3" EXACT [ChEBI:]
synonym: "tert-pentyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-dimethylpropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tPe" EXACT [CBN:]
synonym: "t-pentyl" EXACT [ChEBI:]
synonym: "1,1-dimethylpropan-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-C(CH3)2-" EXACT [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:30362

[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-" EXACT [IUPAC:]
synonym: "neopentyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-C(CH3)3" EXACT [ChEBI:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30358
is_a: CHEBI:22323

[Term]
id: CHEBI:32900
name: undecyl group
synonym: "undecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Und" EXACT [CBN:]
synonym: "CH3-[CH2]10-" EXACT [IUPAC:]
synonym: "undecan-1-yl" EXACT [ChEBI:]
synonym: "C11H23" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:46342
is_a: CHEBI:22323

[Term]
id: CHEBI:32908
name: tridecyl group
synonym: "CH3-[CH2]12-" EXACT [IUPAC:]
synonym: "tridecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H27" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:35998
is_a: CHEBI:22323

[Term]
id: CHEBI:32909
name: pentadecyl group
synonym: "pentadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]14-" EXACT [IUPAC:]
synonym: "C15H31" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28897
is_a: CHEBI:22323

[Term]
id: CHEBI:32928
name: nonadecyl group
synonym: "nonadecan-1-yl" EXACT [ChEBI:]
synonym: "CH3-[CH2]18-" EXACT [IUPAC:]
synonym: "nonadecyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H39" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:32927

[Term]
id: CHEBI:32930
name: arachidyl group
synonym: "icosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosyl" EXACT [ChEBI:]
synonym: "icosan-1-yl" EXACT [ChEBI:]
synonym: "eicosanyl" EXACT [ChEBI:]
synonym: "CH3-[CH2]19-" EXACT [IUPAC:]
synonym: "arachidyl" EXACT [ChEBI:]
synonym: "C20H41" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:43619
is_a: CHEBI:22323

[Term]
id: CHEBI:32932
name: henicosyl group
synonym: "henicosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]20-" EXACT [IUPAC:]
synonym: "henicosan-1-yl" EXACT [ChEBI:]
synonym: "heneicosyl" EXACT [ChEBI:]
synonym: "C21H43" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32931
is_a: CHEBI:22323

[Term]
id: CHEBI:32933
name: behenyl group
synonym: "behenyl" EXACT [ChEBI:]
synonym: "docosan-1-yl" EXACT [IUPAC:]
synonym: "CH3-[CH2]21-" EXACT [IUPAC:]
synonym: "docosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H45" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:46050

[Term]
id: CHEBI:32935
name: tricosyl group
synonym: "tricosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]22-" EXACT [IUPAC:]
synonym: "tricosan-1-yl" EXACT [ChEBI:]
synonym: "C23H47" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:32934

[Term]
id: CHEBI:32937
name: lignoceryl group
synonym: "tetracosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracosan-1-yl" EXACT [ChEBI:]
synonym: "lignoceryl" EXACT [ChEBI:]
synonym: "CH3-[CH2]23-" EXACT [IUPAC:]
synonym: "C24H49" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32936
is_a: CHEBI:22323

[Term]
id: CHEBI:32939
name: pentacosyl group
synonym: "CH3-[CH2]24-" EXACT [IUPAC:]
synonym: "pentacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentacosan-1-yl" EXACT [ChEBI:]
synonym: "C25H51" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32938
is_a: CHEBI:22323

[Term]
id: CHEBI:32942
name: heptacosyl group
synonym: "CH3-[CH2]26-" EXACT [IUPAC:]
synonym: "heptacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptacosan-1-yl" EXACT [ChEBI:]
synonym: "C27H55" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32941
is_a: CHEBI:22323

[Term]
id: CHEBI:32944
name: montanyl group
synonym: "CH3-[CH2]27-" EXACT [IUPAC:]
synonym: "octacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "montanyl" EXACT [ChEBI:]
synonym: "octacosan-1-yl" EXACT [ChEBI:]
synonym: "C28H57" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:32943
is_a: CHEBI:22323

[Term]
id: CHEBI:32945
name: nonacosyl group
synonym: "CH3-[CH2]28-" EXACT [IUPAC:]
synonym: "nonacosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "nonacosan-1-yl" EXACT [ChEBI:]
synonym: "C29H59" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:7613
is_a: CHEBI:22323

[Term]
id: CHEBI:45557
name: sec-butyl group
alt_id: CHEBI:45554
alt_id: CHEBI:30352
synonym: "but-2-yl" EXACT [ChEBI:]
synonym: "isoleucine side-chain" EXACT [ChEBI:]
synonym: "SEC-BUTYL GROUP" EXACT [MSDchem:]
synonym: "CH3-CH2-CH(CH3)-" EXACT [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" EXACT [ChEBI:]
synonym: "butan-2-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-butyl" EXACT [ChEBI:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
xref: MSDchem:SBU "MSDchem"
is_a: CHEBI:50325
is_a: CHEBI:22323
relationship: is_substituent_group_from CHEBI:37808

[Term]
id: CHEBI:30355
name: tert-butyl group
synonym: "tBu" EXACT [CBN:]
synonym: "t-butyl" EXACT [ChEBI:]
synonym: "tert-butyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-C(CH3)3" EXACT [ChEBI:]
synonym: "(CH3)3C-" EXACT [IUPAC:]
synonym: "2-methylpropan-2-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylpropan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CMe3" EXACT [ChEBI:]
synonym: "1,1-dimethylethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30363
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-" EXACT [IUPAC:]
synonym: "1-ethylpropyl" EXACT [IUPAC:]
synonym: "C5H11" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:37830
is_a: CHEBI:22323

[Term]
id: CHEBI:42266
name: ethane
alt_id: CHEBI:322053
alt_id: CHEBI:42260
alt_id: CHEBI:23975
def: "An alkane that has formula C2H6." []
synonym: "ETHANE" EXACT [MSDchem:]
synonym: "dimethyl" EXACT [NIST Chemistry WebBook:]
synonym: "C2H6" EXACT [ChEBI:]
synonym: "bimethyl" EXACT [NIST Chemistry WebBook:]
synonym: "Aethan" EXACT [ChEBI:]
synonym: "methylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "Ethan" EXACT [ChEBI:]
synonym: "ethyl hydride" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-CH3" EXACT [IUPAC:]
synonym: "ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6" RELATED FORMULA [ChEBI:]
synonym: "CC" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C2H6/c1-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTMSDBZUPAUEDD-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MSDchem:EHN "MSDchem"
xref: ChemIDplus:74-84-0 "CAS Registry Number"
xref: Gmelin:212 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:74-84-0 "CAS Registry Number"
xref: Beilstein:1730716 "Beilstein Registry Number"
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-" EXACT [IUPAC:]
synonym: "ethano" EXACT [IUPAC:]
synonym: "C2H4" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:42266
is_a: CHEBI:33471

[Term]
id: CHEBI:29853
name: ethylidene group
synonym: "ethylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=CHCH3" EXACT [IUPAC:]
synonym: "C2H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33333
relationship: is_substituent_group_from CHEBI:42266

[Term]
id: CHEBI:32879
name: propane
alt_id: CHEBI:322072
def: "An alkane that has formula C3H8." []
synonym: "propane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-CH3" EXACT [IUPAC:]
synonym: "Propan" EXACT [ChEBI:]
synonym: "C3H8" RELATED FORMULA [ChEBI:]
synonym: "CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8/c1-3-2/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATUOYWHBWRKTHZ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:25044 "Gmelin Registry Number"
xref: ChemIDplus:74-98-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:74-98-6 "CAS Registry Number"
xref: Beilstein:1730718 "Beilstein Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:45887
name: trimethylene group
alt_id: CHEBI:45884
alt_id: CHEBI:30962
synonym: "propano" EXACT [IUPAC:]
synonym: "-CH2-CH2-CH2-" EXACT [IUPAC:]
synonym: "propane-1,3-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TRIMETHYLENE GROUP" EXACT [MSDchem:]
synonym: "C3H6" RELATED FORMULA [ChEBI:]
xref: MSDchem:TME "MSDchem"
is_a: CHEBI:33471
relationship: is_substituent_group_from CHEBI:32879

[Term]
id: CHEBI:31980
name: octafluoropropane
alt_id: CHEBI:598105
def: "A fluorocarbon that has formula C3F8." []
synonym: "Perflutren" EXACT [ChemIDplus:]
synonym: "Freon 218" EXACT [NIST Chemistry WebBook:]
synonym: "Oktafluorpropan" EXACT [ChEBI:]
synonym: "Octafluorpropan" EXACT [ChEBI:]
synonym: "FC 218" EXACT [ChemIDplus:]
synonym: "1,1,1,2,2,3,3,3-octafluoropropane" EXACT [NIST Chemistry WebBook:]
synonym: "octafluoropropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Definity" EXACT [ChemIDplus:]
synonym: "perfluoropropane" EXACT [NIST Chemistry WebBook:]
synonym: "C3F8" RELATED FORMULA [KEGG DRUG:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3F8/c4-1(5,2(6,7)8)3(9,10)11" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYSGYZVSCZSLHT-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:76-19-7 "CAS Registry Number"
xref: ChemIDplus:76-19-7 "CAS Registry Number"
xref: KEGG DRUG:D01738 "KEGG DRUG"
xref: Gmelin:83079 "Gmelin Registry Number"
xref: Beilstein:1704032 "Beilstein Registry Number"
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:32879

[Term]
id: CHEBI:43098
name: heptane
alt_id: CHEBI:322086
alt_id: CHEBI:32891
alt_id: CHEBI:43095
def: "An alkane that has formula C7H16." []
synonym: "CH3-[CH2]5-CH3" EXACT [IUPAC:]
synonym: "heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-heptane" EXACT [NIST Chemistry WebBook:]
synonym: "Heptan" EXACT [NIST Chemistry WebBook:]
synonym: "C7H16" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMNFDUFMRHMDMM-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:142-82-5 "CAS Registry Number"
xref: Beilstein:1730763 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:142-82-5 "CAS Registry Number"
xref: Gmelin:49760 "Gmelin Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:38847
name: perfluoroheptane
def: "A fluorocarbon that has formula C7F16." []
synonym: "perfluoro-n-heptane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGUZHRODIJCVOC-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1716335 "Beilstein Registry Number"
xref: Gmelin:275957 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:335-57-9 "CAS Registry Number"
xref: ChemIDplus:335-57-9 "CAS Registry Number"
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:43098

[Term]
id: CHEBI:32892
name: nonane
alt_id: CHEBI:322311
def: "An alkane that has formula C9H20." []
synonym: "CH3-[CH2]7-CH3" EXACT [IUPAC:]
synonym: "nonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-nonane" EXACT [NIST Chemistry WebBook:]
synonym: "Nonan" EXACT [ChEBI:]
synonym: "C9H20" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKIMMITUMNQMOS-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:240576 "Gmelin Registry Number"
xref: Beilstein:1696917 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:111-84-2 "CAS Registry Number"
xref: ChemIDplus:111-84-2 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:35986
name: nonan-1-ol
alt_id: CHEBI:34109
alt_id: CHEBI:42305
alt_id: CHEBI:32893
alt_id: CHEBI:132814
synonym: "1-Nonanol" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxynonane" EXACT [KEGG COMPOUND:]
synonym: "n-Nonyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "NONAN-1-OL" EXACT [MSDchem:]
synonym: "Nonylalkohol" EXACT [ChEBI:]
synonym: "nonan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pelargonalkohol" EXACT [ChEBI:]
synonym: "nonyl alcohol" EXACT [ChemIDplus:]
synonym: "pelargonic alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "nonalol" EXACT [NIST Chemistry WebBook:]
synonym: "octyl carbinol" EXACT [NIST Chemistry WebBook:]
synonym: "n-nonanol" EXACT [NIST Chemistry WebBook:]
synonym: "C9H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWRUINPWMLAQRD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:143-08-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14696 "KEGG COMPOUND"
xref: MSDchem:F09 "MSDchem"
xref: NIST Chemistry WebBook:143-08-8 "CAS Registry Number"
xref: ChemIDplus:143-08-8 "CAS Registry Number"
xref: Beilstein:969213 "Beilstein Registry Number"
xref: Gmelin:406178 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:32892

[Term]
id: CHEBI:41808
name: decane
alt_id: CHEBI:32894
alt_id: CHEBI:322269
alt_id: CHEBI:41801
def: "A straight-chain alkane with 10 carbon atoms." []
synonym: "CH3-[CH2]8-CH3" EXACT [IUPAC:]
synonym: "Dekan" EXACT [ChEBI:]
synonym: "n-Dekan" EXACT [ChEBI:]
synonym: "decane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-decane" EXACT [NIST Chemistry WebBook:]
synonym: "DECANE" EXACT [MSDchem:]
synonym: "C10H22" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIOQZVSQGTUSAI-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:124-18-5 "CAS Registry Number"
xref: Gmelin:67816 "Gmelin Registry Number"
xref: ChemIDplus:1696981 "Beilstein Registry Number"
xref: ChemIDplus:124-18-5 "CAS Registry Number"
xref: MSDchem:D10 "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPHQIXJDBIHMLT-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:307-45-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:307-45-9 "CAS Registry Number"
xref: ChemIDplus:1810507 "Beilstein Registry Number"
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:41808

[Term]
id: CHEBI:46342
name: undecane
alt_id: CHEBI:32899
alt_id: CHEBI:46341
alt_id: CHEBI:322237
def: "An alkane that has formula C11H24." []
synonym: "undecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hendecane" EXACT [NIST Chemistry WebBook:]
synonym: "n-undecane" EXACT [NIST Chemistry WebBook:]
synonym: "Undekan" EXACT [ChEBI:]
synonym: "CH3-[CH2]9-CH3" EXACT [IUPAC:]
synonym: "Hendekan" EXACT [ChEBI:]
synonym: "UNDECANE" EXACT [MSDchem:]
synonym: "C11H24" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSJKGSCJYJTIGS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1120-21-4 "CAS Registry Number"
xref: ChemIDplus:1697099 "Beilstein Registry Number"
xref: Gmelin:142928 "Gmelin Registry Number"
xref: ChemIDplus:1120-21-4 "CAS Registry Number"
xref: MSDchem:UND "MSDchem"
is_a: CHEBI:18310

[Term]
id: CHEBI:35998
name: tridecane
alt_id: CHEBI:46104
alt_id: CHEBI:35025
alt_id: CHEBI:322790
alt_id: CHEBI:32901
def: "An alkane that has formula C13H28." []
synonym: "TRIDECANE" EXACT [MSDchem:]
synonym: "Tridecane" EXACT [KEGG COMPOUND:]
synonym: "Tridekan" EXACT [ChEBI:]
synonym: "n-tridecane" EXACT [NIST Chemistry WebBook:]
synonym: "tridecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]11-CH3" EXACT [IUPAC:]
synonym: "C13H28" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIYFAKIEWZDVMP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA11000001 "LIPID MAPS instance"
xref: MSDchem:TRD "MSDchem"
xref: KEGG COMPOUND:C13834 "KEGG COMPOUND"
xref: Gmelin:1222217 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:629-50-5 "CAS Registry Number"
xref: Beilstein:1733089 "Beilstein Registry Number"
xref: ChemIDplus:629-50-5 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:41253
name: tetradecane
alt_id: CHEBI:32907
alt_id: CHEBI:41252
alt_id: CHEBI:322789
def: "An alkane that has formula C14H30." []
synonym: "CH3-[CH2]12-CH3" EXACT [IUPAC:]
synonym: "tetradecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetradekan" EXACT [ChEBI:]
synonym: "n-tetradecane" EXACT [ChemIDplus:]
synonym: "TETRADECANE" EXACT [MSDchem:]
synonym: "C14H30" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGHCVCJVXZWKCC-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:629-59-4 "CAS Registry Number"
xref: ChemIDplus:1733859 "Beilstein Registry Number"
xref: Gmelin:69263 "Gmelin Registry Number"
xref: ChemIDplus:629-59-4 "CAS Registry Number"
xref: MSDchem:C14 "MSDchem"
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" EXACT [IUPAC:]
synonym: "Pentadekan" EXACT [ChEBI:]
synonym: "Pentadecane" EXACT [KEGG COMPOUND:]
synonym: "n-Pentadecane" EXACT [KEGG COMPOUND:]
synonym: "PENTADECANE" EXACT [MSDchem:]
synonym: "C15H32" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCOZIPAWZNQLMR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1698194 "Beilstein Registry Number"
xref: LIPID MAPS:LMFA11000006 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:629-62-9 "CAS Registry Number"
xref: ChemIDplus:629-62-9 "CAS Registry Number"
xref: KEGG COMPOUND:629-62-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08388 "KEGG COMPOUND"
xref: MSDchem:MYS "MSDchem"
is_a: CHEBI:18310

[Term]
id: CHEBI:28817
name: dodecane
alt_id: CHEBI:41713
alt_id: CHEBI:25464
alt_id: CHEBI:143292
alt_id: CHEBI:4675
def: "An alkane that has formula C12H26." []
synonym: "Dodekan" EXACT [ChEBI:]
synonym: "dodecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]10-CH3" EXACT [IUPAC:]
synonym: "DODECANE" EXACT [MSDchem:]
synonym: "Dodecane" EXACT [KEGG COMPOUND:]
synonym: "n-Dodecane" EXACT [KEGG COMPOUND:]
synonym: "C12H26" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNRUBQQJIBEYMU-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-40-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:112-40-3 "CAS Registry Number"
xref: Gmelin:201408 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA11000004 "LIPID MAPS instance"
xref: ChemIDplus:1697175 "Beilstein Registry Number"
xref: MSDchem:D12 "MSDchem"
xref: KEGG COMPOUND:C08374 "KEGG COMPOUND"
xref: KEGG COMPOUND:112-40-3 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:45296
name: hexadecane
alt_id: CHEBI:32910
alt_id: CHEBI:322073
alt_id: CHEBI:45292
def: "An alkane that has formula C16H34." []
synonym: "Zetan" EXACT [ChEBI:]
synonym: "hexadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-hexadecane" EXACT [ChemIDplus:]
synonym: "cetane" EXACT [NIST Chemistry WebBook:]
synonym: "Cetan" EXACT [ChEBI:]
synonym: "CH3-[CH2]14-CH3" EXACT [IUPAC:]
synonym: "n-cetane" EXACT [NIST Chemistry WebBook:]
synonym: "Hexadekan" EXACT [ChEBI:]
synonym: "HEXADECANE" EXACT [MSDchem:]
synonym: "C16H34" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCAYPVUWAIABOU-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:544-76-3 "CAS Registry Number"
xref: Gmelin:103739 "Gmelin Registry Number"
xref: Beilstein:1736592 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:544-76-3 "CAS Registry Number"
xref: MSDchem:R16 "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorohexadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6H10" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEBCMJRMESQQMH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:147492-59-9 "CAS Registry Number"
xref: Beilstein:7543605 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:45296
relationship: has_role CHEBI:38828
is_a: CHEBI:46695

[Term]
id: CHEBI:32926
name: octadecane
def: "An alkane that has formula C18H38." []
synonym: "CH3-[CH2]16-CH3" EXACT [IUPAC:]
synonym: "Oktadekan" EXACT [ChEBI:]
synonym: "octadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-octadecane" EXACT [NIST Chemistry WebBook:]
synonym: "C18H38" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZJRJXONCZWCBN-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:593-45-3 "CAS Registry Number"
xref: ChemIDplus:593-45-3 "CAS Registry Number"
xref: Beilstein:1740138 "Beilstein Registry Number"
xref: Gmelin:263389 "Gmelin Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:32154
name: stearyl alcohol
alt_id: CHEBI:133153
synonym: "Stearylalkohol" EXACT [ChEBI:]
synonym: "octadecan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "octadecanol" EXACT [ChemIDplus:]
synonym: "1-octadecanol" EXACT [NIST Chemistry WebBook:]
synonym: "n-1-octadecanol" EXACT [NIST Chemistry WebBook:]
synonym: "stearyl alcohol" EXACT [ChemIDplus:]
synonym: "n-octadecanol" EXACT [NIST Chemistry WebBook:]
synonym: "n-octadecyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxyoctadecane" EXACT [ChemIDplus:]
synonym: "C18H38O" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLDOVTGHNKAZLK-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01924 "KEGG DRUG"
xref: ChemIDplus:112-92-5 "CAS Registry Number"
xref: ChemIDplus:1362907 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:112-92-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:32926

[Term]
id: CHEBI:32927
name: nonadecane
def: "An alkane that has formula C19H40." []
synonym: "Nonadekan" EXACT [ChEBI:]
synonym: "nonadecane" EXACT [ChEBI:]
synonym: "CH3-[CH2]17-CH3" EXACT [IUPAC:]
synonym: "n-nonadecane" EXACT [NIST Chemistry WebBook:]
synonym: "C19H40" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQERIDTXQFOHKA-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:629-92-5 "CAS Registry Number"
xref: Beilstein:1742892 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:629-92-5 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:43619
name: icosane
alt_id: CHEBI:32929
alt_id: CHEBI:43618
def: "An alkane that has formula C20H42." []
synonym: "CH3-[CH2]18-CH3" EXACT [IUPAC:]
synonym: "icosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "eicosane" EXACT [NIST Chemistry WebBook:]
synonym: "n-eicosane" EXACT [NIST Chemistry WebBook:]
synonym: "EICOSANE" EXACT [MSDchem:]
synonym: "C20H42" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBFCDTFDPHXCNY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-95-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:112-95-8 "CAS Registry Number"
xref: Beilstein:1700722 "Beilstein Registry Number"
xref: MSDchem:LFA "MSDchem"
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" EXACT [IUPAC:]
synonym: "docosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dokosan" EXACT [ChEBI:]
synonym: "n-docosane" EXACT [NIST Chemistry WebBook:]
synonym: "C22H46" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOWGUJZVBDQJKV-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1702206 "Beilstein Registry Number"
xref: ChemIDplus:629-97-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:629-97-0 "CAS Registry Number"
xref: MSDchem:TWT "MSDchem"
is_a: CHEBI:18310

[Term]
id: CHEBI:32936
name: tetracosane
def: "An alkane that has formula C24H50." []
synonym: "CH3-[CH2]22-CH3" EXACT [IUPAC:]
synonym: "tetracosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-tetracosane" EXACT [NIST Chemistry WebBook:]
synonym: "C24H50" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=POOSGDOYLQNASK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1758462 "Beilstein Registry Number"
xref: ChemIDplus:646-31-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:646-31-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]23-CH3" EXACT [ChEBI:]
synonym: "C25H52" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKNWIILGEFFOPE-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1763638 "Beilstein Registry Number"
xref: ChemIDplus:629-99-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:629-99-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "n-tricosane" EXACT [NIST Chemistry WebBook:]
synonym: "C23H48" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIGVVZUWCLSUEI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:638-67-5 "CAS Registry Number"
xref: Beilstein:1756000 "Beilstein Registry Number"
xref: ChemIDplus:638-67-5 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:32931
name: henicosane
def: "An alkane that has formula C21H44." []
synonym: "n-heneicosane" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]19-CH3" EXACT [IUPAC:]
synonym: "heneicosane" EXACT [ChemIDplus:]
synonym: "henicosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H44" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNAZRRHPUDJQCJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:629-94-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:629-94-7 "CAS Registry Number"
xref: Beilstein:1748500 "Beilstein Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:32940
name: hexacosane
def: "An alkane that has formula C26H54." []
synonym: "n-hexacosane" EXACT [NIST Chemistry WebBook:]
synonym: "hexacosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]24-CH3" EXACT [IUPAC:]
synonym: "C26H54" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMSWAIKSFDFLKN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:630-01-3 "CAS Registry Number"
xref: ChemIDplus:630-01-3 "CAS Registry Number"
xref: Beilstein:1705609 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "n-heptacosane" EXACT [NIST Chemistry WebBook:]
synonym: "C27H56" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJQWYEJQWHSSCJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1706242 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:593-49-7 "CAS Registry Number"
xref: ChemIDplus:593-49-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "n-octacosane" EXACT [NIST Chemistry WebBook:]
synonym: "C28H58" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYURHZPYMFLWSH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:630-02-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:630-02-4 "CAS Registry Number"
xref: Beilstein:1770570 "Beilstein Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:7613
name: nonacosane
alt_id: CHEBI:539356
def: "An alkane that has formula C29H60." []
synonym: "nonacosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]27-CH3" EXACT [IUPAC:]
synonym: "Nonacosane" EXACT [KEGG COMPOUND:]
synonym: "n-nonacosane" EXACT [NIST Chemistry WebBook:]
synonym: "C29H60" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGGUPRCHHJZPBS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA11000005 "LIPID MAPS instance"
xref: KEGG COMPOUND:630-03-5 "CAS Registry Number"
xref: ChemIDplus:630-03-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08384 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:630-03-5 "CAS Registry Number"
xref: Beilstein:1724922 "Beilstein Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:31006
name: triacontane
def: "An alkane that has formula C30H62." []
synonym: "CH3-[CH2]28-CH3" EXACT [IUPAC:]
synonym: "triacontane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-triacontane" EXACT [NIST Chemistry WebBook:]
synonym: "C30H62" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXTPJDDICSTXJX-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1777281 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:638-68-6 "CAS Registry Number"
xref: ChemIDplus:638-68-6 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:5659
name: hentriacontane
alt_id: CHEBI:539412
def: "An alkane that has formula C31H64." []
synonym: "hentriacontane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]29-CH3" EXACT [IUPAC:]
synonym: "n-hentriacontane" EXACT [NIST Chemistry WebBook:]
synonym: "Hentriacontan" EXACT [ChEBI:]
synonym: "Hentriacontane" EXACT [KEGG COMPOUND:]
synonym: "C31H64" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUJAMGNYPWYUPM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:630-04-6 "CAS Registry Number"
xref: Beilstein:1709817 "Beilstein Registry Number"
xref: ChemIDplus:630-04-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08376 "KEGG COMPOUND"
xref: KEGG COMPOUND:630-04-6 "CAS Registry Number"
relationship: has_role CHEBI:33231
is_a: CHEBI:18310

[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" EXACT [ChEBI:]
synonym: "hentriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melissylalkohol" EXACT [ChEBI:]
synonym: "n-hentriacontanol" EXACT [ChemIDplus:]
synonym: "Myricylalkohol" EXACT [ChEBI:]
synonym: "Hentriacontan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Hentriacontanol" EXACT [KEGG COMPOUND:]
synonym: "C31H64O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROOBHHSRWJOKSH-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1793055 "Beilstein Registry Number"
xref: ChemIDplus:544-86-5 "CAS Registry Number"
xref: KEGG COMPOUND:544-86-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08378 "KEGG COMPOUND"
xref: Gmelin:416298 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:5659
is_a: CHEBI:15734

[Term]
id: CHEBI:5658
name: hentriacontan-16-one
synonym: "dipentadecyl ketone" EXACT [NIST Chemistry WebBook:]
synonym: "Hentriacontan-16-one" EXACT [KEGG COMPOUND:]
synonym: "hentriacontan-16-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "palmitone" EXACT [ChemIDplus:]
synonym: "16-Hentriacontanone" EXACT [KEGG COMPOUND:]
synonym: "C31H62O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNRFDARCMOHDBJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:502-73-8 "CAS Registry Number"
xref: KEGG COMPOUND:502-73-8 "CAS Registry Number"
xref: Beilstein:1802885 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:502-73-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08379 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:5659

[Term]
id: CHEBI:5660
name: hentriacontane-14,16-dione
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZBJUTTUMRSJBP-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:24724-84-3 "CAS Registry Number"
xref: KEGG COMPOUND:C08377 "KEGG COMPOUND"
xref: Beilstein:1915766 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:5659

[Term]
id: CHEBI:35985
name: hentriacontan-16-ol
synonym: "hentriacontan-16-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "16-hentriacontanol" EXACT [NIST Chemistry WebBook:]
synonym: "C31H64O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLDFUWPQRCVRHQ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1712354 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1070-54-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:5659

[Term]
id: CHEBI:9751
name: tritriacontane
def: "An alkane that has formula C33H68." []
synonym: "n-tritriacontane" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-[CH2]31-CH3" EXACT [IUPAC:]
synonym: "Tritriacontane" EXACT [KEGG COMPOUND:]
synonym: "C33H68" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUJUOAZFECLBOA-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:630-05-7 "CAS Registry Number"
xref: ChemIDplus:630-05-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:630-05-7 "CAS Registry Number"
xref: Beilstein:1786920 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08393 "KEGG COMPOUND"
is_a: CHEBI:18310

[Term]
id: CHEBI:9752
name: tritriacontane-16,18-dione
synonym: "tritriacontane-16,18-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tritriacontane-16,18-dione" EXACT [KEGG COMPOUND:]
synonym: "N-Tritriacontane-16,18-dione" EXACT [KEGG COMPOUND:]
synonym: "C33H64O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYKYTXUAKJDVPV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24514-86-1 "CAS Registry Number"
xref: Beilstein:1890841 "Beilstein Registry Number"
xref: KEGG COMPOUND:24514-86-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08394 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:9751

[Term]
id: CHEBI:36020
name: dotriacontane
def: "An alkane that has formula C32H66." []
synonym: "dotriacontane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-[CH2]30-CH3" EXACT [IUPAC:]
synonym: "n-dotriacontane" EXACT [NIST Chemistry WebBook:]
synonym: "bicetyl" EXACT [NIST Chemistry WebBook:]
synonym: "C32H66" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHMGJGNTMQDRQA-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1783260 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:544-85-4 "CAS Registry Number"
xref: ChemIDplus:544-85-4 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:37808
name: butane
alt_id: CHEBI:44430
alt_id: CHEBI:25462
alt_id: CHEBI:322085
alt_id: CHEBI:22945
def: "An alkane that has formula C4H10." []
synonym: "n-C4H10" EXACT [NIST Chemistry WebBook:]
synonym: "n-Butan" EXACT [ChEBI:]
synonym: "N-BUTANE" EXACT [MSDchem:]
synonym: "n-butane" EXACT [NIST Chemistry WebBook:]
synonym: "butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10" RELATED FORMULA [ChEBI:]
synonym: "CCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10/c1-3-4-2/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJDNQMDRQITEOD-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MSDchem:NBU "MSDchem"
xref: ChemIDplus:106-97-8 "CAS Registry Number"
xref: Beilstein:969129 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:106-97-8 "CAS Registry Number"
xref: Gmelin:1148 "Gmelin Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:30963
name: tetramethylene group
synonym: "tetramethylene" EXACT [IUPAC:]
synonym: "butano" EXACT [IUPAC:]
synonym: "-CH2-CH2-CH2-CH2-" EXACT [IUPAC:]
synonym: "butane-1,4-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:37808
is_a: CHEBI:33471

[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" EXACT [ChemIDplus:]
synonym: "1,2-Dihydroxybutane" EXACT [ChemIDplus:]
synonym: "1,2-Butandiol" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Butanediol" EXACT [SUBMITTER:]
synonym: "Ethylethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "butane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-(Dihydroxy)butane" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Butylene glycol" EXACT [ChemIDplus:]
synonym: "alpha-Butyleneglycol" EXACT [ChemIDplus:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CCC(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMRWNKZVCUKKSR-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:584-03-2 "CAS Registry Number"
xref: Beilstein:969169 "Beilstein Registry Number"
xref: ChemIDplus:584-03-2 "CAS Registry Number"
xref: Gmelin:396703 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMRWNKZVCUKKSR-BYPYZUCNBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4290600 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:37808
relationship: is_enantiomer_of CHEBI:52685
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMRWNKZVCUKKSR-SCSAIBSYBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1718934 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:37808
relationship: is_enantiomer_of CHEBI:52686
is_a: CHEBI:52682

[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:52683
name: butane-1,3-diol
def: "A butanediol compound having two hydroxy groups in the 1- and 3-positions." []
synonym: "1,3-Butanediol" EXACT [SUBMITTER:]
synonym: "1-Methyl-1,3-propanediol" EXACT [ChemIDplus:]
synonym: "butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Butylene glycol" EXACT [ChemIDplus:]
synonym: "1,3-Butandiol" EXACT [ChemIDplus:]
synonym: "Butane-1,3-diol" EXACT [ChemIDplus:]
synonym: "1,3 Butylene glycol" EXACT [ChemIDplus:]
synonym: "1,3-Butylenglykol" EXACT [ChemIDplus:]
synonym: "Methyltrimethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "(RS)-1,3-Butandiol" EXACT [ChemIDplus:]
synonym: "beta-Butylene glycol" EXACT [ChemIDplus:]
synonym: "1,3-Dihydroxybutane" EXACT [ChemIDplus:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CC(O)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUPZLCDOIYMWBV-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:2409 "Gmelin Registry Number"
xref: ChemIDplus:107-88-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-88-0 "CAS Registry Number"
xref: Beilstein:1718945 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(3R)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUPZLCDOIYMWBV-SCSAIBSYBY" EXACT InChIKey [ChEBI:]
xref: Gmelin:2493173 "Gmelin Registry Number"
xref: Beilstein:1718944 "Beilstein Registry Number"
xref: ChemIDplus:6290-03-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:6290-03-5 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:37808
is_a: CHEBI:52683
relationship: is_enantiomer_of CHEBI:52688

[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" EXACT [ChemIDplus:]
synonym: "(3S)-butane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](O)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUPZLCDOIYMWBV-BYPYZUCNBJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:24621-61-2 "CAS Registry Number"
xref: ChemIDplus:24621-61-2 "CAS Registry Number"
xref: Gmelin:1994384 "Gmelin Registry Number"
xref: Beilstein:1718943 "Beilstein Registry Number"
is_a: CHEBI:52683
relationship: has_parent_hydride CHEBI:37808
relationship: is_enantiomer_of CHEBI:52687

[Term]
id: CHEBI:16652
name: 1,4-diguanidinobutane
alt_id: CHEBI:537
alt_id: CHEBI:270071
alt_id: CHEBI:18931
alt_id: CHEBI:11172
synonym: "1,1'-(butane-1,4-diyl)diguanidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N,N'''-1,4-Butanediylbisguanidine" EXACT [ChemIDplus:]
synonym: "Arcaine" EXACT [ChemIDplus:]
synonym: "Tetramethylenediguanide" EXACT [ChemIDplus:]
synonym: "1,4-Diguanidinobutane" EXACT [KEGG COMPOUND:]
synonym: "1,4-diguanidinobutane" EXACT [UniProt:]
synonym: "C6H16N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCCCNC(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/f/h7,9,11-12H,8,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGMDNMBBCKDWTQ-CCYGMVTKCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:544-05-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03047 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:37808


[Term]
id: CHEBI:30363
name: isobutane
def: "An alkane that has formula C4H10." []
synonym: "(CH3)2CH-CH3" EXACT [IUPAC:]
synonym: "isobutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methylpropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10" RELATED FORMULA [ChEBI:]
synonym: "CC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10/c1-4(2)3/h4H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNPPMTNAJDCUHE-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75-28-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:75-28-5 "CAS Registry Number"
xref: Beilstein:1730720 "Beilstein Registry Number"
xref: Gmelin:1301 "Gmelin Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:46645
name: isobutanol
alt_id: CHEBI:113327
def: "An alkyl alcohol that has formula C4H10O." []
synonym: "IBA" RELATED [NIST Chemistry WebBook:]
synonym: "isobutyl alcohol" EXACT [ChemIDplus:]
synonym: "2-methylpropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutanol" EXACT [ChemIDplus:]
synonym: "i-Butanol" EXACT [NIST Chemistry WebBook:]
synonym: "i-Butyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "2-methyl-1-propanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylpropanol" EXACT [NIST Chemistry WebBook:]
synonym: "isopropylcarbinol" EXACT [NIST Chemistry WebBook:]
synonym: "iso-C4H9OH" EXACT [NIST Chemistry WebBook:]
synonym: "iso-butyl alcohol" EXACT [ChemIDplus:]
synonym: "Isobutylalkohol" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxymethylpropane" EXACT [ChemIDplus:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:78-83-1 "CAS Registry Number"
xref: ChemIDplus:78-83-1 "CAS Registry Number"
xref: ChemIDplus:1730878 "Beilstein Registry Number"
xref: Gmelin:49282 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14710 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:30363
is_a: CHEBI:15734
is_a: CHEBI:50584

[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" EXACT [ChEBI:]
synonym: "IBN" EXACT [ChemIDplus:]
synonym: "nitrous acid, 2-methylpropyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "nitrous acid, isobutyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "isobutyl nitrite" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CON=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=APNSGVMLAYLYCT-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:542-56-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:542-56-3 "CAS Registry Number"
xref: Gmelin:164413 "Gmelin Registry Number"
xref: ChemIDplus:1699518 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:46645
is_a: CHEBI:46649

[Term]
id: CHEBI:45895
name: tert-butanol
alt_id: CHEBI:117024
alt_id: CHEBI:45893
alt_id: CHEBI:26877
def: "A tertiary alcohol that has formula C4H10O." []
synonym: "TERTIARY-BUTYL ALCOHOL" EXACT [MSDchem:]
synonym: "2-methylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "tert-butyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "t-butyl alchohol" EXACT [NIST Chemistry WebBook:]
synonym: "t-Butylalkohol" EXACT [ChEBI:]
synonym: "t-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "(CH3)3C-OH" EXACT [IUPAC:]
synonym: "tert-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylcarbinol" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylmethanol" EXACT [NIST Chemistry WebBook:]
synonym: "1,1-dimethylethanol" EXACT [NIST Chemistry WebBook:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-4(2,3)5/h5H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKGAVHZHDRPRBM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:TBU "MSDchem"
xref: ChemIDplus:75-65-0 "CAS Registry Number"
xref: Beilstein:906698 "Beilstein Registry Number"
xref: Gmelin:1833 "Gmelin Registry Number"
xref: ChEBI:c0516 "UM-BBD compID"
xref: NIST Chemistry WebBook:75-65-0 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:30363
is_a: CHEBI:26878

[Term]
id: CHEBI:37830
name: pentane
alt_id: CHEBI:25889
alt_id: CHEBI:116900
alt_id: CHEBI:43771
alt_id: CHEBI:25888
def: "An alkane that has formula C5H12." []
synonym: "PENTANE" EXACT [MSDchem:]
synonym: "CH3-[CH2]3-CH3" EXACT [IUPAC:]
synonym: "pentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-pentane" EXACT [NIST Chemistry WebBook:]
synonym: "Pentan" EXACT [NIST Chemistry WebBook:]
synonym: "C5H12" RELATED FORMULA [ChEBI:]
synonym: "CCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFBQJSOFQDEBGM-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: MSDchem:LNK "MSDchem"
xref: Gmelin:1766 "Gmelin Registry Number"
xref: ChemIDplus:109-66-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:109-66-0 "CAS Registry Number"
xref: Beilstein:969132 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17" EXACT InChI [ChEBI:]
synonym: "InChIKey=NJCBUSHGCBERSK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:678-26-2 "CAS Registry Number"
xref: Beilstein:1712388 "Beilstein Registry Number"
is_a: CHEBI:24067
relationship: has_role CHEBI:37338
relationship: has_parent_hydride CHEBI:37830

[Term]
id: CHEBI:30362
name: isopentane
def: "An alkane that has formula C5H12." []
synonym: "iso-C5H12" EXACT [NIST Chemistry WebBook:]
synonym: "isoamylhydride" EXACT [ChemIDplus:]
synonym: "iso-pentane" EXACT [NIST Chemistry WebBook:]
synonym: "isopentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,2-trimethylethane" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylbutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2CH-CH2-CH3" EXACT [IUPAC:]
synonym: "1,1-dimethylpropane" EXACT [NIST Chemistry WebBook:]
synonym: "dimethylethylmethane" EXACT [ChemIDplus:]
synonym: "C5H12" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWTDNUCVQCZILF-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78-78-4 "CAS Registry Number"
xref: Beilstein:1730723 "Beilstein Registry Number"
xref: Gmelin:49318 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:78-78-4 "CAS Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:15837
name: isoamylol
alt_id: CHEBI:11855
alt_id: CHEBI:615232
alt_id: CHEBI:43359
alt_id: CHEBI:1597
alt_id: CHEBI:20125
def: "An alkyl alcohol that has formula C5H12O." []
synonym: "Iso-amylalkohol" EXACT [ChemIDplus:]
synonym: "alcool isoamylique" EXACT [ChemIDplus:]
synonym: "2-methyl-4-butanol" EXACT [ChemIDplus:]
synonym: "isopentan-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "isopentanol" EXACT [ChemIDplus:]
synonym: "isobutylcarbinol" EXACT [ChemIDplus:]
synonym: "primary isoamyl alcohol" EXACT [ChemIDplus:]
synonym: "3-methyl-1-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "i-amyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "Isopentylalkohol" EXACT [ChEBI:]
synonym: "isoamylol" EXACT [ChemIDplus:]
synonym: "3-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methylbutanol" EXACT [UniProt:]
synonym: "1-HYDROXY-3-METHYLBUTANE" EXACT [MSDchem:]
synonym: "Isoamyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "3-Methylbutanol" EXACT [KEGG COMPOUND:]
synonym: "Isopentyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHTQWCKDNZKARW-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:49460 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:123-51-3 "CAS Registry Number"
xref: Beilstein:1718835 "Beilstein Registry Number"
xref: MSDchem:IP3 "MSDchem"
xref: KEGG COMPOUND:123-51-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07328 "KEGG COMPOUND"
xref: ChemIDplus:123-51-3 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:30362
is_a: CHEBI:15734
is_a: CHEBI:50584

[Term]
id: CHEBI:2691
name: isoamyl nitrite
def: "A nitrite ester having isopentyl as the alkyl group." []
synonym: "Amyl nitrite I" EXACT [DrugBank:]
synonym: "Pentyl nitrite" RELATED [DrugBank:]
synonym: "3-methylbutanol nitrite" EXACT [NIST Chemistry WebBook:]
synonym: "Nitramyl" RELATED [ChemIDplus:]
synonym: "IPN" RELATED [DrugBank:]
synonym: "3-methylbutyl nitrite" EXACT IUPAC_NAME [IUPAC:]
synonym: "isopentyl nitrite" EXACT [NIST Chemistry WebBook:]
synonym: "nitrous acid, isopentyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Isoamyl nitrite" EXACT [KEGG COMPOUND:]
synonym: "3-Methylbutyl nitrite" EXACT [DrugBank:]
synonym: "Amilnitrite" EXACT [DrugBank:]
synonym: "nitrous acid, 3-methylbutyl ester" EXACT [ChemIDplus:]
synonym: "Amyl nitrosum" EXACT [DrugBank:]
synonym: "C5H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCON=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWFXIOWLTKNBAP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:969510 "Beilstein Registry Number"
xref: DrugBank:DB01612 "DrugBank"
xref: KEGG COMPOUND:110-46-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-46-3 "CAS Registry Number"
xref: KEGG DRUG:D00517 "KEGG DRUG"
xref: DrugBank:110-46-3 "CAS Registry Number"
xref: ChemIDplus:110-46-3 "CAS Registry Number"
xref: Gmelin:164559 "Gmelin Registry Number"
xref: KEGG DRUG:110-46-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07457 "KEGG COMPOUND"
is_a: CHEBI:46649
relationship: has_functional_parent CHEBI:15837
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:48945
name: 2-methylbutan-1-ol
alt_id: CHEBI:615231
def: "An alkyl alcohol that has formula C5H12O." []
synonym: "2-methyl butanol-1" EXACT [ChemIDplus:]
synonym: "2-methyl-n-butanol" EXACT [ChemIDplus:]
synonym: "methyl-2-butan-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "CH3CH2CH(CH3)CH2OH" EXACT [NIST Chemistry WebBook:]
synonym: "sec-butylcarbinol" EXACT [ChemIDplus:]
synonym: "2-methylbutyl alcohol" EXACT [ChemIDplus:]
synonym: "2-methyl-1-butanol" EXACT [ChemIDplus:]
synonym: "primary active amyl alcohol" EXACT [ChemIDplus:]
synonym: "active amyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylbutanol" EXACT [NIST Chemistry WebBook:]
synonym: "active primary amyl alcohol" EXACT [ChemIDplus:]
synonym: "2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12O" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRQEDXDYOZYLA-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:137-32-6 "CAS Registry Number"
xref: Gmelin:600874 "Gmelin Registry Number"
xref: ChemIDplus:1718810 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:137-32-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRQEDXDYOZYLA-RXMQYKEDBU" EXACT InChIKey [ChEBI:]
xref: Gmelin:1317267 "Gmelin Registry Number"
xref: Beilstein:1718808 "Beilstein Registry Number"
is_a: CHEBI:48945
relationship: is_enantiomer_of CHEBI:50625

[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" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-2-methyl-1-butanol" EXACT [ChemIDplus:]
synonym: "(2S)-2-methyl-1-butanol" EXACT [ChemIDplus:]
synonym: "(2S)-2-methylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRQEDXDYOZYLA-YFKPBYRVBC" EXACT InChIKey [ChEBI:]
xref: Gmelin:719683 "Gmelin Registry Number"
xref: ChemIDplus:1565-80-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:1565-80-6 "CAS Registry Number"
xref: Beilstein:1718809 "Beilstein Registry Number"
is_a: CHEBI:48945
relationship: is_enantiomer_of CHEBI:50624

[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" EXACT [IUPAC:]
synonym: "C5H12" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12/c1-5(2,3)4/h1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRSOQBOWXPBRES-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:463-82-1 "CAS Registry Number"
xref: Beilstein:1730722 "Beilstein Registry Number"
xref: ChemIDplus:463-82-1 "CAS Registry Number"
xref: Gmelin:1850 "Gmelin Registry Number"
is_a: CHEBI:18310

[Term]
id: CHEBI:17590
name: octane
alt_id: CHEBI:7723
alt_id: CHEBI:25465
alt_id: CHEBI:25645
alt_id: CHEBI:44621
alt_id: CHEBI:322293
alt_id: CHEBI:14680
def: "An alkane that has formula C8H18." []
synonym: "octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oktan" EXACT [NIST Chemistry WebBook:]
synonym: "n-Oktan" EXACT [ChEBI:]
synonym: "CH3-[CH2]6-CH3" EXACT [IUPAC:]
synonym: "Octane" EXACT [KEGG COMPOUND:]
synonym: "n-Octane" EXACT [KEGG COMPOUND:]
synonym: "N-OCTANE" EXACT [MSDchem:]
synonym: "octane" EXACT [UniProt:]
synonym: "C8H18" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVMXDCGIABBOFY-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111-65-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:111-65-9 "CAS Registry Number"
xref: Beilstein:1696875 "Beilstein Registry Number"
xref: Gmelin:82412 "Gmelin Registry Number"
xref: LIPID MAPS:LMFA11000002 "LIPID MAPS instance"
xref: KEGG COMPOUND:111-65-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01387 "KEGG COMPOUND"
xref: UM-BBD:c0044 "UM-BBD compID"
xref: MSDchem:OCT "MSDchem"
is_a: CHEBI:18310
relationship: has_role CHEBI:35703

[Term]
id: CHEBI:37868
name: octanol
synonym: "octanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oktanol" EXACT [ChEBI:]
synonym: "octyl alcohol" EXACT [ChEBI:]
synonym: "n-octanol" EXACT [ChEBI:]
synonym: "Oktylalkohol" EXACT [ChEBI:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:29063-28-3 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:17590

[Term]
id: CHEBI:16188
name: octan-1-ol
alt_id: CHEBI:11269
alt_id: CHEBI:25642
alt_id: CHEBI:25643
alt_id: CHEBI:660
alt_id: CHEBI:132815
alt_id: CHEBI:44579
def: "An octanol that has formula C8H18O." []
synonym: "capryl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "primary octyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "caprylic alcohol" EXACT [ChemIDplus:]
synonym: "n-octan-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxyoctane" EXACT [ChemIDplus:]
synonym: "1-Oktanol" EXACT [ChEBI:]
synonym: "octan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-heptyl carbinol" EXACT [NIST Chemistry WebBook:]
synonym: "1-octanol" EXACT [UniProt:]
synonym: "1-Octanol" EXACT [KEGG COMPOUND:]
synonym: "OCTAN-1-OL" EXACT [MSDchem:]
synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBPLFHHGFOOTCA-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1697461 "Beilstein Registry Number"
xref: Gmelin:82528 "Gmelin Registry Number"
xref: ChemIDplus:111-87-5 "CAS Registry Number"
xref: UM-BBD:c0045 "UM-BBD compID"
xref: NIST Chemistry WebBook:111-87-5 "CAS Registry Number"
xref: KEGG COMPOUND:111-87-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00756 "KEGG COMPOUND"
xref: MSDchem:OC9 "MSDchem"
is_a: CHEBI:37868

[Term]
id: CHEBI:37869
name: octan-2-ol
alt_id: CHEBI:615691
alt_id: CHEBI:545113
def: "An octanol that has formula C8H18O." []
synonym: "hexylmethylcarbinol" EXACT [ChemIDplus:]
synonym: "s-octyl alcohol" EXACT [ChemIDplus:]
synonym: "1-methyl-1-heptanol" EXACT [ChemIDplus:]
synonym: "1-methylheptyl alcohol" EXACT [ChemIDplus:]
synonym: "octan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-octanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-hydroxyoctane" EXACT [NIST Chemistry WebBook:]
synonym: "methyl hexyl carbinol" EXACT [ChemIDplus:]
synonym: "2-octyl alcohol" EXACT [ChemIDplus:]
synonym: "methylhexylcarbinol" EXACT [ChemIDplus:]
synonym: "sec-octyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "n-octan-2-ol" EXACT [NIST Chemistry WebBook:]
synonym: "sec-caprylic alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-octyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "hexyl methyl carbinol" EXACT [ChemIDplus:]
synonym: "secondary caprylic alcohol" EXACT [ChemIDplus:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJWFXCIHNDVPSH-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-96-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-96-6 "CAS Registry Number"
xref: Beilstein:1719322 "Beilstein Registry Number"
xref: Gmelin:131016 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "d-octan-2-ol" EXACT [ChemIDplus:]
synonym: "(2S)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-2-octanol" EXACT [ChemIDplus:]
synonym: "(S)-2-octanol" EXACT [NIST Chemistry WebBook:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJWFXCIHNDVPSH-QMMMGPOBBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4229684 "Beilstein Registry Number"
xref: ChemIDplus:6169-06-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:6169-06-8 "CAS Registry Number"
xref: Beilstein:3587249 "Beilstein Registry Number"
xref: Beilstein:1719323 "Beilstein Registry Number"
xref: Gmelin:602006 "Gmelin Registry Number"
is_a: CHEBI:37869
relationship: is_enantiomer_of CHEBI:37871

[Term]
id: CHEBI:37871
name: (2R)-octan-2-ol
def: "An octan-2-ol that has formula C8H18O." []
synonym: "(R)-2-octanol" EXACT [NIST Chemistry WebBook:]
synonym: "l-octan-2-ol" EXACT [ChemIDplus:]
synonym: "(2R)-2-octanol" EXACT [ChemIDplus:]
synonym: "(2R)-octan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(-)-2-octanol" EXACT [NIST Chemistry WebBook:]
synonym: "C8H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCC[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJWFXCIHNDVPSH-MRVPVSSYBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1719324 "Beilstein Registry Number"
xref: ChemIDplus:5978-70-1 "CAS Registry Number"
xref: Beilstein:3647928 "Beilstein Registry Number"
xref: Beilstein:4349367 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:5978-70-1 "CAS Registry Number"
xref: Gmelin:1006406 "Gmelin Registry Number"
is_a: CHEBI:37869
relationship: is_enantiomer_of CHEBI:37870

[Term]
id: CHEBI:37872
name: octanediol
relationship: has_parent_hydride CHEBI:17590

[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" EXACT [NIST Chemistry WebBook:]
synonym: "octamethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "1,8-Octanediol" EXACT [KEGG COMPOUND:]
synonym: "OCTANE-1,8-DIOL" EXACT [MSDchem:]
synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCCCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEIJHBUUFURJLI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:629-41-4 "CAS Registry Number"
xref: ChemIDplus:629-41-4 "CAS Registry Number"
xref: KEGG COMPOUND:C14218 "KEGG COMPOUND"
xref: Beilstein:1633499 "Beilstein Registry Number"
xref: Gmelin:1524772 "Gmelin Registry Number"
xref: KEGG COMPOUND:629-41-4 "CAS Registry Number"
xref: MSDchem:ODI "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "1,2-Octanediol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydroxyoctane" EXACT [KEGG COMPOUND:]
synonym: "octane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCC(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEIJTFQOBWATKX-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1719619 "Beilstein Registry Number"
xref: KEGG COMPOUND:1117-86-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:1117-86-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14273 "KEGG COMPOUND"
xref: ChemIDplus:1117-86-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEIJTFQOBWATKX-QMMMGPOBBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4229717 "Beilstein Registry Number"
is_a: CHEBI:34056
relationship: is_enantiomer_of CHEBI:37874

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEIJTFQOBWATKX-MRVPVSSYBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4652682 "Beilstein Registry Number"
is_a: CHEBI:34056
relationship: is_enantiomer_of CHEBI:37873

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFQXWORJCNTDPU-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2483941 "Beilstein Registry Number"
is_a: CHEBI:37143
relationship: has_parent_hydride CHEBI:17590
is_a: CHEBI:36683
relationship: has_role CHEBI:38849

[Term]
id: CHEBI:38826
name: perfluorooctane
def: "A fluorocarbon that has formula C8F18." []
synonym: "n-perfluorooctane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane" EXACT [NIST Chemistry WebBook:]
synonym: "Perfluoroctan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVBBRRALBYAZBM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1717142 "Beilstein Registry Number"
xref: Gmelin:614859 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:307-34-6 "CAS Registry Number"
xref: ChemIDplus:307-34-6 "CAS Registry Number"
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" EXACT [Patent:]
synonym: "bromure de n-perfluorooctyle" EXACT [Patent:]
synonym: "PFOB" EXACT [ChEBI:]
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: "LiquiVent" EXACT [ChemIDplus:]
synonym: "perfluorooctyl bromide" EXACT [ChemIDplus:]
synonym: "1-bromoperfluorooctane" EXACT [NIST Chemistry WebBook:]
synonym: "CF3-(CF2)6-CF2-Br" EXACT [Patent:]
synonym: "Imagent GI" EXACT [ChemIDplus:]
synonym: "1-bromoheptadecafluorooctane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTWWXOGTJWMJHI-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Patent:US5928663 "Patent"
xref: Patent:CA2156922 "Patent"
xref: Patent:US3975512 "Patent"
xref: ChemIDplus:423-55-2 "CAS Registry Number"
xref: Patent:EP0549387 "Patent"
xref: Beilstein:2016022 "Beilstein Registry Number"
xref: Patent:WO9103267 "Patent"
xref: Patent:WO2007105978 "Patent"
xref: Gmelin:613053 "Gmelin Registry Number"
xref: Patent:WO2007139827 "Patent"
xref: Patent:WO2006059063 "Patent"
xref: Patent:WO0234297 "Patent"
xref: NIST Chemistry WebBook:423-55-2 "CAS Registry Number"
xref: Patent:GB1381879 "Patent"
xref: Patent:RU2162692 "Patent"
relationship: has_role CHEBI:37338
is_a: CHEBI:24067
relationship: has_parent_hydride CHEBI:17590
relationship: has_role CHEBI:38849

[Term]
id: CHEBI:23705
name: 1,2:7,8-diepoxyoctane
def: "An epoxide that has formula C8H14O2." []
synonym: "1,2,7,8-Diepoxyoctane" EXACT [ChemIDplus:]
synonym: "1,2-Epoxy-7,8-epoxyoctane" EXACT [ChemIDplus:]
synonym: "1,7-Octadiene diepoxide" EXACT [ChemIDplus:]
synonym: "2,2'-butane-1,4-diyldioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-(1,4-Butanediyl)bisoxirane" EXACT [ChemIDplus:]
synonym: "C8H14O2" RELATED FORMULA [ChemIDplus:]
synonym: "C(CCC1CO1)CC1CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14O2/c1(3-7-5-9-7)2-4-8-6-10-8/h7-8H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFKLPJRVSHJZPL-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2426-07-5 "CAS Registry Number"
xref: ChemIDplus:2426-07-5 "CAS Registry Number"
xref: Beilstein:104873 "Beilstein Registry Number"
relationship: has_role CHEBI:25435
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:116601
alt_id: CHEBI:10606
def: "An unbranched alkane containing six carbon atoms." []
synonym: "CH3-[CH2]4-CH3" EXACT [IUPAC:]
synonym: "Hexan" EXACT [ChEBI:]
synonym: "hexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HEXANE" EXACT [MSDchem:]
synonym: "Hexane" EXACT [KEGG COMPOUND:]
synonym: "n-Hexane" EXACT [KEGG COMPOUND:]
synonym: "C6H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLKZOEOYAKHREP-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA11000007 "LIPID MAPS instance"
xref: CiteXplore:11684179 "PubMed citation"
xref: Gmelin:1985 "Gmelin Registry Number"
xref: Beilstein:1730733 "Beilstein Registry Number"
xref: ChemIDplus:110-54-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-54-3 "CAS Registry Number"
xref: MSDchem:HEX "MSDchem"
xref: KEGG COMPOUND:C11271 "KEGG COMPOUND"
xref: KEGG COMPOUND:110-54-3 "CAS Registry Number"
is_a: CHEBI:18310
relationship: has_role CHEBI:48355

[Term]
id: CHEBI:39427
name: perfluorohexane
def: "A fluoroalkane that has formula C6F14." []
synonym: "Perflexane" EXACT [ChemIDplus:]
synonym: "n-perfluorohexane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane" EXACT [NIST Chemistry WebBook:]
synonym: "n-tetradecafluorohexane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6F14/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)20" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJIJAJXFLBMLCK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:355-42-0 "CAS Registry Number"
xref: ChemIDplus:355-42-0 "CAS Registry Number"
xref: Beilstein:1802113 "Beilstein Registry Number"
xref: Gmelin:569173 "Gmelin Registry Number"
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:29021
relationship: has_role CHEBI:37338
is_a: CHEBI:24067
relationship: has_role CHEBI:48355

[Term]
id: CHEBI:24472
name: halohydrocarbon
def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a halogen atom." []
synonym: "halohydrocarbons" EXACT [ChEBI:]
synonym: "halogenated hydrocarbons" EXACT [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" EXACT [ChEBI:]
synonym: "brominated hydrocarbons" EXACT [ChEBI:]
is_a: CHEBI:24472
is_a: CHEBI:37141

[Term]
id: CHEBI:18719
name: 3-bromopropane-1,2-diol
def: "A propanediol that has formula C3H7BrO2." []
synonym: "(RS)-3-bromo-1,2-propanediol" EXACT [UM-BBD:]
synonym: "alpha-bromohydrin" EXACT [NIST Chemistry WebBook:]
synonym: "3-bromo-1,2-propanediol" EXACT [NIST Chemistry WebBook:]
synonym: "monobromoglycerol" EXACT [NIST Chemistry WebBook:]
synonym: "3-bromopropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-bromodeoxyglycerol" EXACT [NIST Chemistry WebBook:]
synonym: "C3H7BrO2" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIBFQOUHOCRXDL-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4704-77-2 "CAS Registry Number"
xref: ChEBI:c0625 "UM-BBD compID"
xref: Beilstein:1719124 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4704-77-2 "CAS Registry Number"
is_a: CHEBI:22926
is_a: CHEBI:26288

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IELUPRVYGHTVHQ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0479 "UM-BBD compID"
xref: ChemIDplus:3333-25-3 "CAS Registry Number"
is_a: CHEBI:22926
relationship: has_functional_parent CHEBI:17594

[Term]
id: CHEBI:19391
name: 2,6-dibromophenol
alt_id: CHEBI:281028
def: "A dibromophenol that has formula C6H4Br2O." []
synonym: "2,6-dibromophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Br)cccc1Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSIZLKDLDKIHEV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1006446 "Gmelin Registry Number"
xref: ChEBI:c0533 "UM-BBD compID"
xref: NIST Chemistry WebBook:608-33-3 "CAS Registry Number"
xref: Beilstein:2043614 "Beilstein Registry Number"
xref: ChemIDplus:608-33-3 "CAS Registry Number"
is_a: CHEBI:22926
is_a: CHEBI:33625
relationship: has_functional_parent CHEBI:37151

[Term]
id: CHEBI:17192
name: 3,5-dibromo-4-hydroxybenzonitrile
alt_id: CHEBI:1396
alt_id: CHEBI:554074
alt_id: CHEBI:19898
alt_id: CHEBI:11706
def: "A hydroxynitrile that has formula C7H3Br2NO." []
synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-dibromo-4-cyanophenol" EXACT [NIST Chemistry WebBook:]
synonym: "bromoxynil" EXACT [ChemIDplus:]
synonym: "3,5-Dibromo-4-hydroxybenzonitrile" EXACT [KEGG COMPOUND:]
synonym: "3,5-dibromo-4-hydroxybenzonitrile" EXACT [UniProt:]
synonym: "C7H3Br2NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Br)cc(cc1Br)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPMXNNIRAGDFEH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2364039 "Beilstein Registry Number"
xref: Gmelin:1473439 "Gmelin Registry Number"
xref: ChemIDplus:1689-84-5 "CAS Registry Number"
xref: KEGG COMPOUND:1689-84-5 "CAS Registry Number"
xref: KEGG COMPOUND:C04178 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:1689-84-5 "CAS Registry Number"
xref: ChEBI:c0480 "UM-BBD compID"
relationship: has_functional_parent CHEBI:19391

is_a: CHEBI:24730

[Term]
id: CHEBI:19896
name: 3,5-dibromo-4-hydroxybenzamide
is_a: CHEBI:22926

[Term]
id: CHEBI:22929
name: bromoalkane
synonym: "alkyl bromide" EXACT [ChEBI:]
synonym: "alkyl bromides" EXACT [ChEBI:]
synonym: "bromoalkanes" EXACT [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" EXACT [ChemIDplus:]
synonym: "s-tribromopropane" EXACT [NIST Chemistry WebBook:]
synonym: "glyceryl tribromohydrin" EXACT [ChemIDplus:]
synonym: "sym-tribromopropane" EXACT [ChemIDplus:]
synonym: "C3H5Br3" RELATED FORMULA [ChEBI:]
synonym: "BrCC(Br)CBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5Br3/c4-1-3(6)2-5/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHCLGDLYRUPKAM-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:96-11-7 "CAS Registry Number"
xref: Beilstein:1732082 "Beilstein Registry Number"
xref: Gmelin:101184 "Gmelin Registry Number"
xref: UM-BBD:c0622 "UM-BBD compID"
xref: ChemIDplus:96-11-7 "CAS Registry Number"
is_a: CHEBI:22929

[Term]
id: CHEBI:28534
name: 1,2-dibromoethane
alt_id: CHEBI:18880
alt_id: CHEBI:587722
alt_id: CHEBI:496
def: "A bromoalkane that has formula C2H4Br2." []
synonym: "alpha,beta-dibromoethane" EXACT [NIST Chemistry WebBook:]
synonym: "DBE" EXACT [NIST Chemistry WebBook:]
synonym: "ethylene bromide" EXACT [NIST Chemistry WebBook:]
synonym: "sym-Dibromoethane" EXACT [ChemIDplus:]
synonym: "1,2-dibromoethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "EDB" EXACT [NIST Chemistry WebBook:]
synonym: "alpha,omega-dibromoethane" EXACT [ChemIDplus:]
synonym: "1,2-Dibromoethane" EXACT [KEGG COMPOUND:]
synonym: "Ethylene dibromide" EXACT [KEGG COMPOUND:]
synonym: "C2H4Br2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "BrCCBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4Br2/c3-1-2-4/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAAZPARNPHGIKF-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1913 "Gmelin Registry Number"
xref: Beilstein:605266 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:106-93-4 "CAS Registry Number"
xref: ChemIDplus:106-93-4 "CAS Registry Number"
xref: KEGG COMPOUND:C11088 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-93-4 "CAS Registry Number"
is_a: CHEBI:22929
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:19032
name: 1-bromo-2-chloroethane
alt_id: CHEBI:362928
def: "A bromoalkane that has formula C2H4BrCl." []
synonym: "1,2-bromochloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "2-bromo-1-chloroethane" EXACT [ChemIDplus:]
synonym: "1,2-chlorobromoethane" EXACT [ChemIDplus:]
synonym: "2-bromoethyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "ethylene chlorobromide" EXACT [ChemIDplus:]
synonym: "2-chloroethyl bromide" EXACT [NIST Chemistry WebBook:]
synonym: "1-bromo-2-chloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-chloroethyl bromide" EXACT [NIST Chemistry WebBook:]
synonym: "C2H4BrCl" RELATED FORMULA [ChEBI:]
synonym: "ClCCBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4BrCl/c3-1-2-4/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBYHHJPAARCAIE-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:605265 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:107-04-0 "CAS Registry Number"
xref: Gmelin:984479 "Gmelin Registry Number"
xref: ChemIDplus:107-04-0 "CAS Registry Number"
is_a: CHEBI:22929
is_a: CHEBI:23128
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:17194
name: bromochloromethane
alt_id: CHEBI:22932
alt_id: CHEBI:3180
alt_id: CHEBI:362841
alt_id: CHEBI:13919
def: "A bromoalkane that has formula CH2BrCl." []
synonym: "chlorobromomethane" EXACT [NIST Chemistry WebBook:]
synonym: "monochloromonobromomethane" EXACT [NIST Chemistry WebBook:]
synonym: "chloromethyl bromide" EXACT [ChemIDplus:]
synonym: "bromo(chloro)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromochloromethane" EXACT [KEGG COMPOUND:]
synonym: "Methylene chlorobromide" EXACT [KEGG COMPOUND:]
synonym: "bromochloromethane" EXACT [UniProt:]
synonym: "CH2BrCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2BrCl/c2-1-3/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPOXNPPZZKNXOV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:25577 "Gmelin Registry Number"
xref: ChemIDplus:74-97-5 "CAS Registry Number"
xref: Beilstein:1730801 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:74-97-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02661 "KEGG COMPOUND"
xref: KEGG COMPOUND:74-97-5 "CAS Registry Number"
is_a: CHEBI:22929
is_a: CHEBI:23115

[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
alt_id: CHEBI:412031
def: "A bromobisphenol that has formula C15H12Br4O2." []
synonym: "2,2',6,6'-Tetrabromobisphenol A" EXACT [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" EXACT [ChemIDplus:]
synonym: "4,4'-Isopropylidenebis(2,6-dibromophenol)" EXACT [ChemIDplus:]
synonym: "4,4'-(2,2-propanediyl) bis[2,6-dibromo]phenol" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-(1-Methylethylidene)bis(2,6-dibromophenol)" EXACT [ChemIDplus:]
synonym: "Tetrabromobisphenol A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEORPZCZECFIRK-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79-94-7 "CAS Registry Number"
xref: ChEBI:c0763 "UM-BBD compID"
xref: KEGG COMPOUND:79-94-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13620 "KEGG COMPOUND"
is_a: CHEBI:22931

[Term]
id: CHEBI:33218
name: 3,3',5-tribromobisphenol A
alt_id: CHEBI:32257
alt_id: CHEBI:19865
alt_id: CHEBI:412030
def: "A bromobisphenol that has formula C15H13Br3O2." []
synonym: "2,6-dibromo-4-[2-(3-bromo-4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dibromo-4-(1-(3-bromo-4-hydroxyphenyl)-1-methylethyl)phenol" EXACT [ChemIDplus:]
synonym: "3,3',5-Tribromobisphenol A" EXACT [KEGG COMPOUND:]
synonym: "Tribromobisphenol A" EXACT [KEGG COMPOUND:]
synonym: "C15H13Br3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYBOEVJIVYIEJL-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6386-73-8 "CAS Registry Number"
xref: KEGG COMPOUND:6386-73-8 "CAS Registry Number"
xref: KEGG COMPOUND:C13621 "KEGG COMPOUND"
xref: ChEBI:c0768 "UM-BBD compID"
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" EXACT [UM-BBD:]
synonym: "2-bromo-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol" EXACT [UM-BBD:]
synonym: "2-bromo-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monobromobisphenol A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VENULINRALIKKV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13623 "KEGG COMPOUND"
xref: KEGG COMPOUND:6073-11-6 "CAS Registry Number"
xref: ChEBI:c0770 "UM-BBD compID"
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: "2-bromo-4-[1-(3-bromo-4-hydroxyphenyl)-1-methylethyl]phenol" EXACT [UM-BBD:]
synonym: "4,4'-(propane-2,2-diyl)bis(2-bromophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dibromobisphenol A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKNCVRMXCLUOJI-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23685

[Term]
id: CHEBI:37148
name: bromoarene
def: "A compound derived from an arene by replacing a hydrogen atom with a bromine atom." []
synonym: "bromoarenes" EXACT [ChEBI:]
synonym: "aryl bromides" EXACT [ChEBI:]
synonym: "aryl bromide" EXACT [ChEBI:]
is_a: CHEBI:22926
is_a: CHEBI:50887

[Term]
id: CHEBI:37149
name: bromobenzenes
is_a: CHEBI:37148

[Term]
id: CHEBI:3179
name: bromobenzene
alt_id: CHEBI:116605
def: "A bromobenzene that has formula C6H5Br." []
synonym: "Phenyl bromide" EXACT [ChemIDplus:]
synonym: "Monobromobenzene" EXACT [ChemIDplus:]
synonym: "bromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H5Br" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Brc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QARVLSVVCXYDNA-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:108-86-1 "CAS Registry Number"
xref: Beilstein:1236661 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11036 "KEGG COMPOUND"
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
alt_id: CHEBI:424055
def: "A dibromobenzene that has formula C6H4Br2." []
synonym: "p-dibromobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "p-bromophenyl bromide" EXACT [ChemIDplus:]
synonym: "1,4-dibromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2" RELATED FORMULA [ChEBI:]
synonym: "Brc1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Br2/c7-5-1-2-6(8)4-3-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWJPEBQEEAHIGZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-37-6 "CAS Registry Number"
xref: ChemIDplus:106-37-6 "CAS Registry Number"
xref: Gmelin:122878 "Gmelin Registry Number"
xref: Beilstein:1904543 "Beilstein Registry Number"
is_a: CHEBI:37147

[Term]
id: CHEBI:37151
name: 1,3-dibromobenzene
def: "A dibromobenzene that has formula C6H4Br2." []
synonym: "m-dibromobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-dibromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4Br2" RELATED FORMULA [ChEBI:]
synonym: "Brc1cccc(Br)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSRLURSZEMLAFO-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-36-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-36-1 "CAS Registry Number"
xref: Gmelin:363342 "Gmelin Registry Number"
xref: Beilstein:1904538 "Beilstein Registry Number"
is_a: CHEBI:37147

[Term]
id: CHEBI:37152
name: 1,2-dibromobenzene
def: "A dibromobenzene that has formula C6H4Br2." []
synonym: "o-dibromobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-dibromobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "ortho-dibromobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C6H4Br2" RELATED FORMULA [ChEBI:]
synonym: "Brc1ccccc1Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQONPSCCEXUXTQ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:970241 "Beilstein Registry Number"
xref: Gmelin:130950 "Gmelin Registry Number"
xref: ChemIDplus:583-53-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:583-53-9 "CAS Registry Number"
is_a: CHEBI:37147

[Term]
id: CHEBI:33625
name: dibromophenol
is_a: CHEBI:33624
relationship: has_functional_parent 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" EXACT [ChEBI:]
is_a: CHEBI:5610
is_a: CHEBI:22926

[Term]
id: CHEBI:51311
name: bromoethene
def: "A bromoalkene that has formula C2H3Br." []
synonym: "Vinylbromid" EXACT [ChemIDplus:]
synonym: "bromoethylene" EXACT [ChemIDplus:]
synonym: "monobromoethylene" EXACT [ChemIDplus:]
synonym: "1-bromoethylene" EXACT [NIST Chemistry WebBook:]
synonym: "bromoethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl bromide" EXACT [ChemIDplus:]
synonym: "C2H3Br" EXACT [NIST Chemistry WebBook:]
synonym: "bromure de vinyle" EXACT [ChemIDplus:]
synonym: "C2H3Br" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "BrC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3Br/c1-2-3/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INLLPKCGLOXCIV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:25458 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:593-60-2 "CAS Registry Number"
xref: Beilstein:1361370 "Beilstein Registry Number"
xref: ChemIDplus:593-60-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "chlorinated hydrocarbons" EXACT [ChEBI:]
is_a: CHEBI:24472
is_a: CHEBI:36683

[Term]
id: CHEBI:18917
name: 1,3-dichloro-2-propanol
is_a: CHEBI:23115

[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" EXACT [KEGG COMPOUND:]
synonym: "DDOH" EXACT [KEGG COMPOUND:]
synonym: "C14H12Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVIDYKRNLNAXFT-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0500 "UM-BBD compID"
xref: KEGG COMPOUND:2642-82-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06639 "KEGG COMPOUND"
is_a: CHEBI:23115

[Term]
id: CHEBI:19503
name: 2-chloro-N-isopropylacetanilide
is_a: CHEBI:23115

[Term]
id: CHEBI:23128
name: chloroalkane
synonym: "alkyl chloride" EXACT [ChEBI:]
synonym: "chloroalkane" EXACT [ChEBI:]
synonym: "chloroalkanes" EXACT [ChEBI:]
synonym: "alkyl chlorides" EXACT [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
alt_id: CHEBI:362694
def: "A 1,3-dichloropropene that has formula C3H4Cl2." []
synonym: "(E)-1,3-Dichloropropene" EXACT [ChemIDplus:]
synonym: "trans-1,3-Dichloro-1-propene" EXACT [ChemIDplus:]
synonym: "trans-1,3-Dichloropropene" EXACT [KEGG COMPOUND:]
synonym: "trans-3-Chloroallyl chloride" EXACT [KEGG COMPOUND:]
synonym: "(1E)-1,3-Dichloro-1-propene" EXACT [NIST Chemistry WebBook:]
synonym: "trans-1,3-Dichloropropylene" EXACT [NIST Chemistry WebBook:]
synonym: "(1E)-1,3-dichloroprop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-1,3-Dichloro-1-propene" EXACT [ChemIDplus:]
synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:]
synonym: "ClC\\C=C\\Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOORRWUZONOOLO-OWOJBTEDBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8403040 "Beilstein Registry Number"
xref: ChEBI:c0611 "UM-BBD compID"
xref: NIST Chemistry WebBook:10061-02-6 "CAS Registry Number"
xref: ChemIDplus:10061-02-6 "CAS Registry Number"
xref: KEGG COMPOUND:10061-02-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06609 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cis-1,3-Dichloropropene" EXACT [KEGG COMPOUND:]
synonym: "(Z)-1,3-Dichloro-1-propene" EXACT [ChemIDplus:]
synonym: "cis-1,3-Dichloropropylene" EXACT [ChemIDplus:]
synonym: "cis-1,3-Dichloro-1-propene" EXACT [ChemIDplus:]
synonym: "C3H4Cl2" RELATED FORMULA [ChEBI:]
synonym: "ClC\\C=C/Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOORRWUZONOOLO-UPHRSURJBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10061-01-5 "CAS Registry Number"
xref: KEGG COMPOUND:10061-01-5 "CAS Registry Number"
xref: Beilstein:1719557 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:10061-01-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06610 "KEGG COMPOUND"
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
alt_id: CHEBI:117017
def: "A chloroethane that has formula C2H4Cl2." []
synonym: "Aethylendichlorid" EXACT [ChEBI:]
synonym: "alpha,beta-dichloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "EDC" EXACT [ChemIDplus:]
synonym: "Aethylenchlorid" EXACT [ChEBI:]
synonym: "1,2-Dichloraethan" EXACT [ChEBI:]
synonym: "ethylene chloride" EXACT [ChemIDplus:]
synonym: "1,2-dichloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "DCE" EXACT [ChemIDplus:]
synonym: "ethane dichloride" EXACT [ChemIDplus:]
synonym: "1,2-DCE" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Dichloroethane" EXACT [KEGG COMPOUND:]
synonym: "Ethylene dichloride" EXACT [KEGG COMPOUND:]
synonym: "Dutch liquid" EXACT [KEGG COMPOUND:]
synonym: "Glycol dichloride" EXACT [KEGG COMPOUND:]
synonym: "1,2-DICHLOROETHANE" EXACT [MSDchem:]
synonym: "C2H4Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4Cl2/c3-1-2-4/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSLDOOZREJYCGB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:605264 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:107-06-2 "CAS Registry Number"
xref: ChemIDplus:107-06-2 "CAS Registry Number"
xref: Gmelin:49272 "Gmelin Registry Number"
xref: UM-BBD:c0001 "UM-BBD compID"
xref: KEGG COMPOUND:107-06-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06752 "KEGG COMPOUND"
xref: MSDchem:DCE "MSDchem"
is_a: CHEBI:36016
relationship: has_role CHEBI:48355
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:36015
name: 1,1,1-trichloroethane
alt_id: CHEBI:116727
def: "A chloroethane that has formula C2H3Cl3." []
synonym: "methyltrichloromethane" EXACT [ChemIDplus:]
synonym: "1,1,1-TCE" EXACT [ChemIDplus:]
synonym: "1,1,1-Trichloraethan" EXACT [ChEBI:]
synonym: "1,1,1-trichloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-T" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-trichloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,1-trichlorethane" EXACT [NIST Chemistry WebBook:]
synonym: "trichloro-1,1,1-ethane" EXACT [NIST Chemistry WebBook:]
synonym: "methylchloroform" EXACT [NIST Chemistry WebBook:]
synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:]
synonym: "CC(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3Cl3/c1-2(3,4)5/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOCLXMDMGBRAIB-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:71-55-6 "CAS Registry Number"
xref: ChemIDplus:71-55-6 "CAS Registry Number"
xref: Gmelin:82076 "Gmelin Registry Number"
xref: ChemIDplus:1731614 "Beilstein Registry Number"
is_a: CHEBI:36016

[Term]
id: CHEBI:36018
name: 1,1,2-trichloroethane
alt_id: CHEBI:167738
def: "A chloroethane that has formula C2H3Cl3." []
synonym: "1,1,2-trichloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,2-trichloroethane" EXACT [ChemIDplus:]
synonym: "beta-trichloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "beta-T" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,2-trichlorethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,2-Trichloraethan" EXACT [ChEBI:]
synonym: "C2H3Cl3" RELATED FORMULA [ChEBI:]
synonym: "ClCC(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBOXGVDOUJQMTN-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:239897 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:79-00-5 "CAS Registry Number"
xref: ChemIDplus:79-00-5 "CAS Registry Number"
xref: ChemIDplus:1731726 "Beilstein Registry Number"
is_a: CHEBI:36016

[Term]
id: CHEBI:47554
name: chloroethane
alt_id: CHEBI:167784
alt_id: CHEBI:36019
def: "A chloroethane that has formula C2H5Cl." []
synonym: "EtCl" EXACT [IUPAC:]
synonym: "ethyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "Chloraethan" EXACT [ChEBI:]
synonym: "chlorethyl" EXACT [ChemIDplus:]
synonym: "1-chloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "monochlorethane" EXACT [NIST Chemistry WebBook:]
synonym: "chloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aethylchlorid" EXACT [ChEBI:]
synonym: "C2H5Cl" EXACT [IUPAC:]
synonym: "monochloroethane" EXACT [ChemIDplus:]
synonym: "Muriatic ether" EXACT [ChemIDplus:]
synonym: "aethylii chloridum" EXACT [ChEBI:]
synonym: "C2H5Cl" RELATED FORMULA [ChEBI:]
synonym: "CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5Cl/c1-2-3/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRYZWHHZPQKTII-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:75-00-3 "CAS Registry Number"
xref: Gmelin:100545 "Gmelin Registry Number"
xref: Beilstein:1730751 "Beilstein Registry Number"
xref: ChemIDplus:75-00-3 "CAS Registry Number"
is_a: CHEBI:36016
relationship: has_role CHEBI:38870

[Term]
id: CHEBI:47553
name: 2-chloroethyl group
synonym: "CHLOROETHYL GROUP" EXACT [MSDchem:]
synonym: "2-chloroethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "chloroethane" RELATED [MSDchem:]
synonym: "C2H4Cl" RELATED FORMULA [ChEBI:]
xref: MSDchem:MCE "MSDchem"
relationship: is_substituent_group_from CHEBI:47554
is_a: CHEBI:50491

[Term]
id: CHEBI:48099
name: 1-chloroethyl group
synonym: "1-chloroethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4Cl" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:47554
is_a: CHEBI:50491

[Term]
id: CHEBI:34024
name: 1,1,1,2-tetrachloroethane
alt_id: CHEBI:362373
def: "A chloroethane that has formula C2H2Cl4." []
synonym: "1,1,1,2-Tetrachloroethane" EXACT [KEGG COMPOUND:]
synonym: "1,1,1,2-Tetrachloraethan" EXACT [ChEBI:]
synonym: "1,1,1,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1,1,2-tetrachlorethane" EXACT [ChemIDplus:]
synonym: "C2H2Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCC(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl4/c3-1-2(4,5)6/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVLAWKAXOMEXPM-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:404970 "Gmelin Registry Number"
xref: ChemIDplus:1733216 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14705 "KEGG COMPOUND"
xref: KEGG COMPOUND:630-20-6 "CAS Registry Number"
xref: ChemIDplus:630-20-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:630-20-6 "CAS Registry Number"
is_a: CHEBI:36016

[Term]
id: CHEBI:36026
name: 1,1,2,2-tetrachloroethane
alt_id: CHEBI:167807
def: "A chloroethane that has formula C2H2Cl4." []
synonym: "1,1,2,2-Tetrachloraethan" EXACT [ChEBI:]
synonym: "acetylene tetrachloride" EXACT [ChemIDplus:]
synonym: "s-Tetrachloroethane" EXACT [ChemIDplus:]
synonym: "1,1,2,2-tetrachloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-dichloro-2,2-dichloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,2,2-tetrachlorethane" EXACT [NIST Chemistry WebBook:]
synonym: "sym-Tetrachloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "C2H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)C(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl4/c3-1(4)2(5)6/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPFMBZIOSGYJDE-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:969206 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:79-34-5 "CAS Registry Number"
xref: ChemIDplus:79-34-5 "CAS Registry Number"
xref: Gmelin:184809 "Gmelin Registry Number"
is_a: CHEBI:36016

[Term]
id: CHEBI:39227
name: hexachloroethane
alt_id: CHEBI:362353
def: "A chlorocarbon that has formula C2Cl6." []
synonym: "carbon hexachloride" EXACT [NIST Chemistry WebBook:]
synonym: "C2Cl6" EXACT [IUPAC:]
synonym: "Hexachloraethan" EXACT [ChEBI:]
synonym: "perchloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "hexachloroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexachlorethan" EXACT [ChEBI:]
synonym: "1,1,1,2,2,2-hexachloroethane" EXACT [ChemIDplus:]
synonym: "C2Cl6" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)(Cl)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2Cl6/c3-1(4,5)2(6,7)8" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHHHONWQHHHLTI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1740341 "Beilstein Registry Number"
xref: Gmelin:26648 "Gmelin Registry Number"
xref: ChemIDplus:67-72-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:67-72-1 "CAS Registry Number"
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:116530
alt_id: CHEBI:472
def: "A chlorophenylethane that has formula C14H9Cl5." []
synonym: "p,p'-dichlorodiphenyltrichloroethane" EXACT [ChemIDplus:]
synonym: "alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane" EXACT [NIST Chemistry WebBook:]
synonym: "dichlorodiphenyltrichloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "p,p'-DDT" EXACT [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]" EXACT [UM-BBD:]
synonym: "1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-DDT" EXACT [ChemIDplus:]
synonym: "clofenotane" EXACT [ChemIDplus:]
synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane" EXACT [UniProt:]
synonym: "1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane" EXACT [KEGG COMPOUND:]
synonym: "DDT" EXACT [KEGG COMPOUND:]
synonym: "1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane" EXACT [KEGG COMPOUND:]
synonym: "C14H9Cl5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVGGHNCTFXOJCH-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:50-29-3 "CAS Registry Number"
xref: Gmelin:509864 "Gmelin Registry Number"
xref: ChemIDplus:1882657 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:50-29-3 "CAS Registry Number"
xref: UM-BBD:c0384 "UM-BBD compID"
xref: KEGG COMPOUND:50-29-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04623 "KEGG COMPOUND"
is_a: CHEBI:25705
relationship: has_functional_parent CHEBI:39161
relationship: has_role CHEBI:39412
relationship: has_functional_parent CHEBI:28763
is_a: CHEBI:23154

[Term]
id: CHEBI:34692
name: dicofol
alt_id: CHEBI:481508
def: "An organochlorine acaricide that has formula C14H9Cl5O." []
synonym: "Kelthane" EXACT [KEGG COMPOUND:]
synonym: "4,4'-dichloro-alpha-(trichloromethyl)benzhydrol" EXACT [NIST Chemistry WebBook:]
synonym: "Dicofol" EXACT [KEGG COMPOUND:]
synonym: "4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol" EXACT [ChemIDplus:]
synonym: "1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol" EXACT [ChemIDplus:]
synonym: "Mitigan" EXACT [ChemIDplus:]
synonym: "p,p-dicofol" EXACT [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "di-(p-chlorophenyl)trichloromethylcarbinol" EXACT [ChemIDplus:]
synonym: "DTMC" EXACT [NIST Chemistry WebBook:]
synonym: "Acarin" EXACT [ChemIDplus:]
synonym: "1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol" EXACT [ChemIDplus:]
synonym: "C14H9Cl5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOAMTSKGCBMZTC-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:115-32-2 "CAS Registry Number"
xref: KEGG COMPOUND:115-32-2 "CAS Registry Number"
xref: ChemIDplus:115-32-2 "CAS Registry Number"
xref: ChemIDplus:1886299 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14301 "KEGG COMPOUND"
is_a: CHEBI:38657
relationship: has_functional_parent CHEBI:16130

[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" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dihydroxy 1,1,1-Trichloro-2,2-bis(4'-chlorophenyl)ethane" EXACT [KEGG COMPOUND:]
synonym: "C14H9Cl5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCDSWTZUKCXFRE-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0420 "UM-BBD compID"
xref: KEGG COMPOUND:C06650 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16130
is_a: CHEBI:23138

[Term]
id: CHEBI:46744
name: DDT-2,3-dihydrodiol
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSABQSGIWIDCHM-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:46745

[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" EXACT [KEGG COMPOUND:]
synonym: "cis-2,3-Dihydrodiol DDT" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSABQSGIWIDCHM-LWNNLKQOBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06649 "KEGG COMPOUND"
xref: UM-BBD:c0419 "UM-BBD compID"
is_a: CHEBI:46744

[Term]
id: CHEBI:27841
name: DDD
alt_id: CHEBI:18850
alt_id: CHEBI:427978
alt_id: CHEBI:473
def: "A chlorophenylethane that has formula C14H10Cl4." []
synonym: "Dilene" EXACT [ChemIDplus:]
synonym: "Rhothane" EXACT [ChemIDplus:]
synonym: "p,p'-DDD" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p'-TDE" EXACT [NIST Chemistry WebBook:]
synonym: "TDE" EXACT [ChemIDplus:]
synonym: "tetrachlorodiphenylethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]" EXACT [UM-BBD:]
synonym: "1,1-dichloro-2,2-bis(p-chlorophenyl)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "Dichlorodiphenyldichloroethane" EXACT [KEGG COMPOUND:]
synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane" EXACT [KEGG COMPOUND:]
synonym: "DDD" EXACT [KEGG COMPOUND:]
synonym: "C14H10Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHJKRLASYNVKDZ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:509095 "Gmelin Registry Number"
xref: ChemIDplus:72-54-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:72-54-8 "CAS Registry Number"
xref: ChemIDplus:1914072 "Beilstein Registry Number"
xref: ChEBI:c0505 "UM-BBD compID"
xref: KEGG COMPOUND:C06636 "KEGG COMPOUND"
xref: KEGG COMPOUND:72-54-8 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,1-bis(p-chlorophenyl)-2-chloroethane" EXACT [ChemIDplus:]
synonym: "DDM" RELATED [NIST Chemistry WebBook:]
synonym: "1,1'-(2-chloroethylidene)bis(4-chloro)benzene" EXACT [ChemIDplus:]
synonym: "p,p'-DDMS" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "DDMS" EXACT [KEGG COMPOUND:]
synonym: "C14H11Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHBOSHOWERDCMH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1979260 "Beilstein Registry Number"
xref: ChemIDplus:2642-80-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:2642-80-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06638 "KEGG COMPOUND"
xref: KEGG COMPOUND:2642-80-0 "CAS Registry Number"
xref: UM-BBD:c0499 "UM-BBD compID"
is_a: CHEBI:23154

[Term]
id: CHEBI:23155
name: chlorophenylethylene
is_a: CHEBI:23115

[Term]
id: CHEBI:16598
name: DDE
alt_id: CHEBI:11130
alt_id: CHEBI:474
alt_id: CHEBI:428189
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" EXACT [ChemIDplus:]
synonym: "4,4'-DDE" EXACT [ChemIDplus:]
synonym: "p,p'-DDE" EXACT [ChemIDplus:]
synonym: "1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene" EXACT [UniProt:]
synonym: "1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:]
synonym: "1,1-Dichloro-2,2-bis(4-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:]
synonym: "DDE" EXACT [KEGG COMPOUND:]
synonym: "1,1-dichloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [ChEBI:]
synonym: "C14H8Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCNVFOCBFJOQAL-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:72-55-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04596 "KEGG COMPOUND"
xref: KEGG COMPOUND:72-55-9 "CAS Registry Number"
xref: ChEBI:c0406 "UM-BBD compID"
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" EXACT [KEGG COMPOUND:]
synonym: "C14H8Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)ccc(c1O)C(=C(Cl)Cl)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLLUEFJGXSALFO-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0414 "UM-BBD compID"
xref: KEGG COMPOUND:C06644 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "1-Chloro-2,2-bis(p-chlorophenyl)ethylene" EXACT [ChemIDplus:]
synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethylene" EXACT [ChemIDplus:]
synonym: "1-Chloro-2,2-bis(4'-chlorophenyl)ethylene" EXACT [KEGG COMPOUND:]
synonym: "1,1-Bis(p-chlorophenyl)-2-chloroethene" EXACT [ChemIDplus:]
synonym: "4,4'-DDMU" EXACT [ChEBI:]
synonym: "1,1-bis(4-chlorophenyl)-2-chloroethylene" EXACT [ChEBI:]
synonym: "2,2-Bis(4-chlorophenyl)-1-chloroethylene" EXACT [ChemIDplus:]
synonym: "DDMU" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H9Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNKQQZFLNUVWQQ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1461623 "Beilstein Registry Number"
xref: ChemIDplus:1022-22-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06637 "KEGG COMPOUND"
xref: KEGG COMPOUND:1022-22-6 "CAS Registry Number"
xref: ChEBI:c0430 "UM-BBD compID"
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:3119
alt_id: CHEBI:22892
def: "A chlorophenylmethane that has formula C13H10Cl2." []
synonym: "1,1'-methylenebis(4-chlorobenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(p-chlorophenyl)methane" EXACT [NIST Chemistry WebBook:]
synonym: "bis-(4-chlorophenyl)-methane" EXACT [NIST Chemistry WebBook:]
synonym: "bis(4-chlorophenyl)methane" EXACT [ChemIDplus:]
synonym: "p,p'-dichlorodiphenylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "di(4-chlorophenyl)methane" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-dichlorodiphenylmethane" EXACT [ChemIDplus:]
synonym: "1-chloro-4-(4-chlorobenzyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "di(p-chlorophenyl)methane" EXACT [NIST Chemistry WebBook:]
synonym: "Bis(4'-chlorophenyl)methane" EXACT [KEGG COMPOUND:]
synonym: "DDM" RELATED [KEGG COMPOUND:]
synonym: "C13H10Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cc2ccc(Cl)cc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10Cl2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQGSWLJZAKVBJH-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1851655 "Gmelin Registry Number"
xref: ChemIDplus:1873121 "Beilstein Registry Number"
xref: ChemIDplus:101-76-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:101-76-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06641 "KEGG COMPOUND"
xref: KEGG COMPOUND:101-76-8 "CAS Registry Number"
xref: UM-BBD:c0503 "UM-BBD compID"
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" EXACT [ChEBI:]
synonym: "aryl chlorides" EXACT [ChEBI:]
synonym: "chloroarenes" EXACT [ChEBI:]
is_a: CHEBI:23115
is_a: CHEBI:50887

[Term]
id: CHEBI:23132
name: chlorobenzenes
is_a: CHEBI:36686

[Term]
id: CHEBI:28097
name: chlorobenzene
alt_id: CHEBI:23131
alt_id: CHEBI:116606
alt_id: CHEBI:3623
def: "A chlorobenzene that has formula C6H5Cl." []
synonym: "PhCl" EXACT [ChEBI:]
synonym: "chlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "Phenyl chloride" EXACT [KEGG COMPOUND:]
synonym: "Benzene chloride" EXACT [KEGG COMPOUND:]
synonym: "Monochlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H5Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVPPADPHJFYWMZ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:108-90-7 "CAS Registry Number"
xref: ChemIDplus:108-90-7 "CAS Registry Number"
xref: Beilstein:605632 "Beilstein Registry Number"
xref: Gmelin:26704 "Gmelin Registry Number"
xref: ChEBI:c0105 "UM-BBD compID"
xref: KEGG COMPOUND:108-90-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06990 "KEGG COMPOUND"
is_a: CHEBI:23132

[Term]
id: CHEBI:23697
name: dichlorobenzene
synonym: "dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichlorbenzol" EXACT [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
alt_id: CHEBI:423234
def: "A dichlorobenzene that has formula C6H4Cl2." []
synonym: "PARA" EXACT [UM-BBD:]
synonym: "p-chlorophenyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Paradichlorbenzol" EXACT [NIST Chemistry WebBook:]
synonym: "p-Dichlorbenzol" EXACT [ChemIDplus:]
synonym: "paradichlorobenzene" EXACT [ChemIDplus:]
synonym: "PDCB" EXACT [UM-BBD:]
synonym: "p-Dichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "1,4-Dichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCJBOOLMMGQPQU-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:49722 "Gmelin Registry Number"
xref: ChemIDplus:106-46-7 "CAS Registry Number"
xref: Beilstein:1680023 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:106-46-7 "CAS Registry Number"
xref: UM-BBD:c0593 "UM-BBD compID"
xref: KEGG COMPOUND:C07092 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-46-7 "CAS Registry Number"
is_a: CHEBI:23697

[Term]
id: CHEBI:35290
name: 1,2-dichlorobenzene
alt_id: CHEBI:167862
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" EXACT [KEGG COMPOUND:]
synonym: "o-dichlorbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "ODCB" EXACT [NIST Chemistry WebBook:]
synonym: "o-dichlorbenzol" EXACT [NIST Chemistry WebBook:]
synonym: "ODB" EXACT [NIST Chemistry WebBook:]
synonym: "orthodichlorobenzol" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-dichlorbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "o-dichlorobenzol" EXACT [NIST Chemistry WebBook:]
synonym: "2-dichlorobenzene" EXACT [ChemIDplus:]
synonym: "ortho-dichlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C6H4Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFFLAFLAYFXFSW-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:95-50-1 "CAS Registry Number"
xref: Gmelin:82493 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14328 "KEGG COMPOUND"
xref: KEGG COMPOUND:95-50-1 "CAS Registry Number"
xref: ChemIDplus:95-50-1 "CAS Registry Number"
xref: Beilstein:606078 "Beilstein Registry Number"
is_a: CHEBI:23697

[Term]
id: CHEBI:36693
name: 1,3-dichlorobenzene
alt_id: CHEBI:167627
def: "A dichlorobenzene that has formula C6H4Cl2." []
synonym: "m-dichlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-dichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-phenylene dichloride" EXACT [NIST Chemistry WebBook:]
synonym: "meta-dichlorobenzene" EXACT [ChemIDplus:]
synonym: "metadichlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C6H4Cl2" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPQOPVIELGIULI-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:142106 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:541-73-1 "CAS Registry Number"
xref: Beilstein:956618 "Beilstein Registry Number"
xref: ChemIDplus:541-73-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTDSAWVUFPGDMX-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:148477-71-8 "CAS Registry Number"
xref: Beilstein:9660994 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36693
is_a: CHEBI:38657

[Term]
id: CHEBI:26888
name: tetrachlorobenzene
synonym: "Tetrachlorbenzol" EXACT [ChEBI:]
synonym: "tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:12408-10-5 "CAS Registry Number"
is_a: CHEBI:23132

[Term]
id: CHEBI:18855
name: 1,2,3,4-tetrachlorobenzene
alt_id: CHEBI:167103
def: "A tetrachlorobenzene that has formula C6H2Cl4." []
synonym: "1,2,3,4-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-Tetrachlorbenzol" EXACT [ChEBI:]
synonym: "1,2,3,4-benzene tetrachloride" EXACT [UM-BBD:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBDZXPJXOMHESU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1910025 "Beilstein Registry Number"
xref: Gmelin:3772 "Gmelin Registry Number"
xref: UM-BBD:c0734 "UM-BBD compID"
xref: ChemIDplus:634-66-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:634-66-2 "CAS Registry Number"
is_a: CHEBI:26888

[Term]
id: CHEBI:23310
name: (1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol
synonym: "(1R,2S)-3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-chlorobenzene dihydrodiol" EXACT [UM-BBD:]
synonym: "C6H4Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h5-6,11-12H/t5-,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMPJUPQCSWMOMB-OLQVQODUBX" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0775 "UM-BBD compID"
relationship: has_functional_parent CHEBI:18855

[Term]
id: CHEBI:26889
name: tetrachlorocatechol
def: "A chlorocatechol that has formula C6H2Cl4O2." []
synonym: "tetrachlorocatechol" EXACT [UM-BBD:]
synonym: "tetrachloropyrocatechol" EXACT [ChemIDplus:]
synonym: "tetrachloro-1,2-benzenediol" EXACT [ChemIDplus:]
synonym: "3,4,5,6-tetrachlorobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,5,6-tetrachlorocatechol" EXACT [ChemIDplus:]
synonym: "C6H2Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRBMVWQICIXSEO-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0735 "UM-BBD compID"
xref: Beilstein:1876366 "Beilstein Registry Number"
xref: Gmelin:3937 "Gmelin Registry Number"
xref: ChemIDplus:1198-55-6 "CAS Registry Number"
is_a: CHEBI:23138
relationship: has_functional_parent CHEBI:18855

[Term]
id: CHEBI:36696
name: 1,2,3,5-tetrachlorobenzene
alt_id: CHEBI:167275
def: "A tetrachlorobenzene that has formula C6H2Cl4." []
synonym: "1,2,3,5-Tetrachlorbenzol" EXACT [ChEBI:]
synonym: "1,2,3,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZYNWJQFTJXIRN-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1618864 "Beilstein Registry Number"
xref: ChemIDplus:634-90-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:634-90-2 "CAS Registry Number"
xref: Gmelin:2380319 "Gmelin Registry Number"
is_a: CHEBI:26888

[Term]
id: CHEBI:36697
name: 1,2,4,5-tetrachlorobenzene
alt_id: CHEBI:167222
def: "A tetrachlorobenzene that has formula C6H2Cl4." []
synonym: "s-tetrachlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,4,5-Tetrachlorbenzol" EXACT [ChemIDplus:]
synonym: "1,2,4,5-tetrachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H2Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)c(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JHBKHLUZVFWLAG-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1618315 "Beilstein Registry Number"
xref: Gmelin:1925561 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:95-94-3 "CAS Registry Number"
xref: ChemIDplus:95-94-3 "CAS Registry Number"
is_a: CHEBI:26888

[Term]
id: CHEBI:17042
name: tetrachlorohydroquinone
alt_id: CHEBI:9472
alt_id: CHEBI:15217
alt_id: CHEBI:26891
def: "A chlorohydroquinone that has formula C6H2Cl4O2." []
synonym: "tetrachloro-p-benzohydroquinone" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,6-tetrachlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,5,6-tetrachloro-1,4-benzenediol" EXACT [ChemIDplus:]
synonym: "TeCH" EXACT [UM-BBD:]
synonym: "dihydro-p-chloranil" EXACT [ChemIDplus:]
synonym: "2,3,5,6-Tetrachlorohydroquinone" EXACT [KEGG COMPOUND:]
synonym: "Tetrachlorohydroquinone" EXACT [KEGG COMPOUND:]
synonym: "C6H2Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=STOSPPMGXZPHKP-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:87-87-6 "CAS Registry Number"
xref: Gmelin:279912 "Gmelin Registry Number"
xref: ChemIDplus:1876374 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03434 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-87-6 "CAS Registry Number"
xref: ChemIDplus:87-87-6 "CAS Registry Number"
xref: ChEBI:c0327 "UM-BBD compID"
relationship: has_functional_parent CHEBI:36697

is_a: CHEBI:23147

[Term]
id: CHEBI:27096
name: trichlorobenzene
synonym: "Trichlorbenzol" EXACT [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:167225
alt_id: CHEBI:34035
alt_id: CHEBI:18860
def: "A trichlorobenzene that has formula C6H3Cl3." []
synonym: "1,2,6-trichlorobenzene" EXACT [ChemIDplus:]
synonym: "vic-trichlorobenzene" EXACT [ChemIDplus:]
synonym: "1,2,3-Trichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "1,2,3-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-Trichlorbenzol" EXACT [ChEBI:]
synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RELMFMZEBKVZJC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14408 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-61-6 "CAS Registry Number"
xref: UM-BBD:c0687 "UM-BBD compID"
xref: Gmelin:847785 "Gmelin Registry Number"
xref: ChemIDplus:87-61-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:87-61-6 "CAS Registry Number"
xref: Beilstein:956882 "Beilstein Registry Number"
is_a: CHEBI:27096

[Term]
id: CHEBI:28222
name: 1,2,4-trichlorobenzene
alt_id: CHEBI:167277
alt_id: CHEBI:483
alt_id: CHEBI:18861
def: "A trichlorobenzene that has formula C6H3Cl3." []
synonym: "unsym-trichlorobenzene" EXACT [ChemIDplus:]
synonym: "1,2,4-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4-Trichlorbenzol" EXACT [ChEBI:]
synonym: "as-trichlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,5-trichlorobenzene" EXACT [UM-BBD:]
synonym: "1,2,4-Trichlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "Trichlorobenzene A" EXACT [KEGG COMPOUND:]
synonym: "C6H3Cl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBKONEOXTCPAFI-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:120-82-1 "CAS Registry Number"
xref: Gmelin:261300 "Gmelin Registry Number"
xref: ChemIDplus:120-82-1 "CAS Registry Number"
xref: Beilstein:956819 "Beilstein Registry Number"
xref: KEGG COMPOUND:120-82-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06594 "KEGG COMPOUND"
xref: UM-BBD:c0465 "UM-BBD compID"
is_a: CHEBI:27096

[Term]
id: CHEBI:49916
name: 1,3,5-trichlorobenzene
alt_id: CHEBI:30955
alt_id: CHEBI:167276
alt_id: CHEBI:49914
def: "A trichlorobenzene that has formula C6H3Cl3." []
synonym: "sym-trichlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-trichlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-trichlorobenzene" EXACT [ChemIDplus:]
synonym: "1,3,5-Trichlorbenzol" EXACT [ChEBI:]
synonym: "1,3,5-TRICHLORO-BENZENE" EXACT [MSDchem:]
synonym: "C6H3Cl3" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)cc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKEFYDZQGKAQCN-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-70-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-70-3 "CAS Registry Number"
xref: Gmelin:601358 "Gmelin Registry Number"
xref: Beilstein:1635233 "Beilstein Registry Number"
xref: MSDchem:TCZ "MSDchem"
is_a: CHEBI:27096

[Term]
id: CHEBI:47136
name: pentachlorobenzene
alt_id: CHEBI:36698
alt_id: CHEBI:167261
alt_id: CHEBI:47135
def: "A chlorobenzene that has formula C6HCl5." []
synonym: "1,2,3,4,5-pentachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "PCB" EXACT [ChemIDplus:]
synonym: "Pentachlorbenzol" EXACT [ChEBI:]
synonym: "QCB" EXACT [NIST Chemistry WebBook:]
synonym: "pentachlorobenzene" EXACT [ChemIDplus:]
synonym: "1,2,3,4,5-PENTACHLOROBENZENE" EXACT [MSDchem:]
synonym: "C6HCl5" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)c(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEOCDNVZRAIOQZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:608-93-5 "CAS Registry Number"
xref: ChemIDplus:1911550 "Beilstein Registry Number"
xref: Gmelin:51144 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:608-93-5 "CAS Registry Number"
xref: MSDchem:5CL "MSDchem"
is_a: CHEBI:23132

[Term]
id: CHEBI:17642
name: pentachlorophenol
alt_id: CHEBI:25871
alt_id: CHEBI:7971
alt_id: CHEBI:49821
alt_id: CHEBI:14745
alt_id: CHEBI:224921
def: "A chlorophenol that has formula C6HCl5O." []
synonym: "2,3,4,5,6-pentachlorophenol" EXACT [NIST Chemistry WebBook:]
synonym: "pentachlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pentachlorophenol" EXACT [KEGG COMPOUND:]
synonym: "PCP" EXACT [KEGG COMPOUND:]
synonym: "PENTACHLOROPHENOL" EXACT [MSDchem:]
synonym: "C6HCl5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZUPBVBPLAPZRR-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1285380 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:87-86-5 "CAS Registry Number"
xref: Gmelin:102794 "Gmelin Registry Number"
xref: ChemIDplus:87-86-5 "CAS Registry Number"
xref: UM-BBD:c0326 "UM-BBD compID"
xref: KEGG COMPOUND:C02575 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-86-5 "CAS Registry Number"
xref: MSDchem:PCI "MSDchem"
relationship: has_functional_parent CHEBI:47136

is_a: CHEBI:23150

[Term]
id: CHEBI:5692
name: hexachlorobenzene
alt_id: CHEBI:481519
def: "A chlorobenzene that has formula C6Cl6." []
synonym: "1,2,3,4,5,6-hexachlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "phenyl perchloryl" EXACT [NIST Chemistry WebBook:]
synonym: "hexachlorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCB" EXACT [ChemIDplus:]
synonym: "Hexachlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "perchlorobenzene" EXACT [ChemIDplus:]
synonym: "Hexachlorbenzol" EXACT [ChemIDplus:]
synonym: "C6Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKAPSXZOOQJIBF-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:27278 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:118-74-1 "CAS Registry Number"
xref: KEGG COMPOUND:C11042 "KEGG COMPOUND"
xref: Beilstein:1912585 "Beilstein Registry Number"
xref: KEGG COMPOUND:118-74-1 "CAS Registry Number"
xref: ChemIDplus:118-74-1 "CAS Registry Number"
is_a: CHEBI:23132

[Term]
id: CHEBI:9588
name: ticlopidine
alt_id: CHEBI:160319
def: "A thienopyridine that has formula C14H14ClNS." []
synonym: "ticlopidina" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "C14H14ClNS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1CN1CCc2sccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHWBOXQYWZNQIN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07140 "KEGG COMPOUND"
xref: DrugBank:DB00208 "DrugBank"
xref: ChemIDplus:55142-85-3 "CAS Registry Number"
xref: Patent:DE2404308 "Patent"
xref: Patent:US4051141 "Patent"
xref: Patent:US4127580 "Patent"
relationship: has_role CHEBI:48676
relationship: has_role CHEBI:50248
is_a: CHEBI:37942
is_a: CHEBI:23132

[Term]
id: CHEBI:35446
name: chlorobiphenyl
synonym: "chlorobiphenyls" EXACT [ChEBI:]
is_a: CHEBI:22888
is_a: CHEBI:36686

[Term]
id: CHEBI:36717
name: monochlorobiphenyl
synonym: "diphenylchloride" EXACT [ChemIDplus:]
synonym: "chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorodiphenyl" EXACT [ChemIDplus:]
synonym: "monochlorobiphenyl" EXACT [ChemIDplus:]
synonym: "chlorobiphenyl" RELATED [ChemIDplus:]
synonym: "C12H9Cl" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:27323-18-8 "CAS Registry Number"
is_a: CHEBI:35446

[Term]
id: CHEBI:36716
name: 3-chlorobiphenyl
def: "A monochlorobiphenyl that has formula C12H9Cl." []
synonym: "3-monochlorobiphenyl" EXACT [ChemIDplus:]
synonym: "3-monochloro-1,1'-biphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "3-chlorodiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "3-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-chlorobiphenyl" EXACT [ChemIDplus:]
synonym: "3-Chlorbiphenyl" EXACT [ChEBI:]
synonym: "3-chlorobiphenyl" EXACT [ChemIDplus:]
synonym: "C12H9Cl" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc(c1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMWSKOLWZZWHPL-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2051-61-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:2051-61-8 "CAS Registry Number"
xref: Beilstein:1863135 "Beilstein Registry Number"
is_a: CHEBI:36717

[Term]
id: CHEBI:34269
name: 2-chlorobiphenyl
alt_id: CHEBI:422319
def: "A monochlorobiphenyl that has formula C12H9Cl." []
synonym: "2-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-chlorodiphenyl" EXACT [ChemIDplus:]
synonym: "1-chloro-2-phenylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "2-Monochlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2-Chlorbiphenyl" EXACT [ChEBI:]
synonym: "o-chlorobiphenyl" EXACT [ChemIDplus:]
synonym: "2-chlorodiphenyl" EXACT [ChemIDplus:]
synonym: "2-Chlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LAXBNTIAOJWAOP-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907934 "Beilstein Registry Number"
xref: Gmelin:407900 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14353 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:2051-60-7 "CAS Registry Number"
xref: ChemIDplus:2051-60-7 "CAS Registry Number"
xref: KEGG COMPOUND:2051-60-7 "CAS Registry Number"
is_a: CHEBI:36717

[Term]
id: CHEBI:27757
name: 4-chlorobiphenyl
alt_id: CHEBI:1805
alt_id: CHEBI:20336
alt_id: CHEBI:113540
def: "A monochlorobiphenyl that has formula C12H9Cl." []
synonym: "p-chlorobiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "4-chloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-chlorodiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "4-Chlorbiphenyl" EXACT [ChEBI:]
synonym: "p-chlorodiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "4-Monochloro-biphenyl" EXACT [KEGG COMPOUND:]
synonym: "1-Chloro-4-phenyl benzene" EXACT [KEGG COMPOUND:]
synonym: "4-Chlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H9Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPWNLURCHDRMHC-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:131583 "Gmelin Registry Number"
xref: Beilstein:774966 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2051-62-9 "CAS Registry Number"
xref: ChemIDplus:2051-62-9 "CAS Registry Number"
xref: KEGG COMPOUND:2051-62-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06584 "KEGG COMPOUND"
xref: ChEBI:c0177 "UM-BBD compID"
is_a: CHEBI:36717

[Term]
id: CHEBI:28979
name: 4'-chlorobiphenyl-2,3-diol
alt_id: CHEBI:19317
alt_id: CHEBI:883
synonym: "4'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroxy-4'-chlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(-c2ccc(Cl)cc2)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9ClO2/c13-9-6-4-8(5-7-9)10-2-1-3-11(14)12(10)15/h1-7,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVSRTUCUOATCJD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:8410406 "Beilstein Registry Number"
xref: UM-BBD:119386-13-9 "CAS Registry Number"
xref: ChEBI:c0179 "UM-BBD compID"
xref: KEGG COMPOUND:C06586 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16205
relationship: has_functional_parent CHEBI:27757

[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
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" EXACT [KEGG COMPOUND:]
synonym: "C12H11ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUTJOUWLKSMLFP-NWDGAFQWBR" EXACT InChIKey [ChEBI:]
xref: UM-BBD:119386-12-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06585 "KEGG COMPOUND"
xref: ChEBI:c0178 "UM-BBD compID"
relationship: has_functional_parent CHEBI:32922
relationship: has_functional_parent CHEBI:28979

[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" EXACT [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-" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,2',3',5'-Hexachlorobiphenyl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJKLKINFZLWHQE-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:35694-04-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14367 "KEGG COMPOUND"
xref: ChemIDplus:35694-04-3 "CAS Registry Number"
xref: KEGG COMPOUND:35694-04-3 "CAS Registry Number"
xref: Beilstein:2288106 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZFUUSROAHKTTF-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:38411-22-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14369 "KEGG COMPOUND"
xref: Beilstein:2294224 "Beilstein Registry Number"
xref: KEGG COMPOUND:38411-22-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:38411-22-2 "CAS Registry Number"
is_a: CHEBI:36722

[Term]
id: CHEBI:34202
name: 2,2',4,4',5,5'-hexachlorobiphenyl
alt_id: CHEBI:113795
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" EXACT [ChemIDplus:]
synonym: "1,1'-Biphenyl, 2,2',4,4',5,5'-hexachloro-" EXACT [NIST Chemistry WebBook:]
synonym: "C12H4Cl6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVWHGTYKUMDIHL-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:35065-27-1 "CAS Registry Number"
xref: ChemIDplus:35065-27-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14201 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:35065-27-1 "CAS Registry Number"
xref: Beilstein:1990497 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2,2',4,4',6,6'-Hexachlorodiphenyl" EXACT [ChemIDplus:]
synonym: "2,2',4,4',6,6'-Hcb" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICOAEPDGFWLUTI-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14202 "KEGG COMPOUND"
xref: Beilstein:2058693 "Beilstein Registry Number"
xref: ChemIDplus:33979-03-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:33979-03-2 "CAS Registry Number"
xref: KEGG COMPOUND:33979-03-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQENMISTWGTJIJ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:70424-69-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14365 "KEGG COMPOUND"
xref: Beilstein:4464227 "Beilstein Registry Number"
is_a: CHEBI:36721

[Term]
id: CHEBI:34219
name: 2,3,4,5,6-pentachlorobiphenyl
alt_id: CHEBI:113827
def: "A pentachlorobiphenyl that has formula C12H5Cl5." []
synonym: "1,1'-Biphenyl, 2,3,4,5,6-pentachloro-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGMPTLAAIUQMIE-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:18259-05-7 "CAS Registry Number"
xref: ChemIDplus:18259-05-7 "CAS Registry Number"
xref: KEGG COMPOUND:18259-05-7 "CAS Registry Number"
xref: Beilstein:2056539 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14366 "KEGG COMPOUND"
is_a: CHEBI:36721

[Term]
id: CHEBI:34317
name: 3,3',4,4',5-pentachlorobiphenyl
alt_id: CHEBI:327468
def: "A pentachlorobiphenyl that has formula C12H5Cl5." []
synonym: "PCB 126" EXACT [KEGG COMPOUND:]
synonym: "3,4,3',4',5'-Pentachlorobiphenyl" EXACT [ChemIDplus:]
synonym: "3,4,5,3',4'-Penta coplanar polychlorinated biphenyl" EXACT [ChemIDplus:]
synonym: "3,3',4,4',5-pentachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',4,4',5-Pentachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "3,4,5,3',4'-Pentachlorobiphenyl" EXACT [ChemIDplus:]
synonym: "C12H5Cl5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=REHONNLQRWTIFF-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:57465-28-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14573 "KEGG COMPOUND"
xref: KEGG COMPOUND:57465-28-8 "CAS Registry Number"
xref: ChemIDplus:57465-28-8 "CAS Registry Number"
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
alt_id: CHEBI:327384
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" EXACT [ChemIDplus:]
synonym: "2,2',4,4'-Tetrachlorodiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-Biphenyl, 2,2',4,4'-tetrachloro-" EXACT [NIST Chemistry WebBook:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(c(Cl)c1)-c1ccc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QORAVNMWUNPXAO-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2437-79-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14247 "KEGG COMPOUND"
xref: ChemIDplus:2437-79-8 "CAS Registry Number"
xref: Beilstein:2052543 "Beilstein Registry Number"
xref: KEGG COMPOUND:2437-79-8 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBTHILIDLBPRPM-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:70362-47-9 "CAS Registry Number"
xref: Beilstein:6401616 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14360 "KEGG COMPOUND"
is_a: CHEBI:36720

[Term]
id: CHEBI:34206
name: 2,2',5,5'-tetrachlorobiphenyl
alt_id: CHEBI:113829
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" EXACT [KEGG COMPOUND:]
synonym: "2,5,2',5'-tetrachlorobiphenyl" EXACT [ChemIDplus:]
synonym: "2,3',5,6'-tetrachlorobiphenyl" EXACT [ChemIDplus:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCWZEPKLWVAEOV-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35693-99-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:35693-99-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14199 "KEGG COMPOUND"
xref: Beilstein:2053828 "Beilstein Registry Number"
xref: KEGG COMPOUND:35693-99-3 "CAS Registry Number"
is_a: CHEBI:36720

[Term]
id: CHEBI:49809
name: 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl
alt_id: CHEBI:32921
alt_id: CHEBI:49808
synonym: "4,4'-bis(methylsulfonyl)-2,2',5,5'-tetrachlorobiphenyl" EXACT [ChemIDplus:]
synonym: "2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL" EXACT [MSDchem:]
synonym: "C14H10Cl4O4S2" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)(=O)c1cc(Cl)c(cc1Cl)-c1cc(Cl)c(cc1Cl)S(C)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDBKPLOYRMCFIY-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66640-68-4 "CAS Registry Number"
xref: Beilstein:2228481 "Beilstein Registry Number"
xref: MSDchem:PCB "MSDchem"
relationship: has_functional_parent CHEBI:34206

[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-" EXACT [ChemIDplus:]
synonym: "1,1'-Biphenyl, 2,3,4,4'-tetrachloro-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLDBTRJKXLKYTC-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5016362 "Beilstein Registry Number"
xref: ChemIDplus:33025-41-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:33025-41-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14361 "KEGG COMPOUND"
xref: KEGG COMPOUND:33025-41-1 "CAS Registry Number"
is_a: CHEBI:36720

[Term]
id: CHEBI:34221
name: 2,3,4,5-tetrachlorobiphenyl
alt_id: CHEBI:113761
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "2,3,4,5-Tetrachloro-1,1'-biphenyl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLQDGCWIOSOMDP-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33284-53-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:33284-53-6 "CAS Registry Number"
xref: KEGG COMPOUND:33284-53-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14362 "KEGG COMPOUND"
xref: Beilstein:1971826 "Beilstein Registry Number"
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-" EXACT [ChemIDplus:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-8-6-9(14)12(16)10(11(8)15)7-4-2-1-3-5-7/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLAYIQLVUNIICD-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33284-54-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14363 "KEGG COMPOUND"
xref: KEGG COMPOUND:33284-54-7 "CAS Registry Number"
is_a: CHEBI:36720

[Term]
id: CHEBI:34233
name: 2,4,4',6-tetrachlorobiphenyl
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "2,4,4',6-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Biphenyl, 2,4,4',6-tetrachloro-" EXACT [ChemIDplus:]
synonym: "2,4,6,4'-tetrachlorobiphenyl" EXACT [ChEBI:]
synonym: "2,4,4',6-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-8-3-1-7(2-4-8)12-10(15)5-9(14)6-11(12)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZFZBHKDGHISSH-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32598-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14364 "KEGG COMPOUND"
xref: KEGG COMPOUND:32598-12-2 "CAS Registry Number"
is_a: CHEBI:36720

[Term]
id: CHEBI:1367
name: 3,3',4,4'-tetrachlorobiphenyl
alt_id: CHEBI:327440
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "3,4,3',4'-Tetra coplanar polychlorinated biphenyl" EXACT [ChemIDplus:]
synonym: "3,3',4,4'-tetrachloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4,3',4'-Tetrachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H6Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQMGJOKDKOLIDP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2051251 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:32598-13-3 "CAS Registry Number"
xref: ChemIDplus:32598-13-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11057 "KEGG COMPOUND"
xref: KEGG COMPOUND:32598-13-3 "CAS Registry Number"
is_a: CHEBI:36720

[Term]
id: CHEBI:35445
name: 3,3',5,5'-tetrachlorobiphenyl
alt_id: CHEBI:363313
def: "A tetrachlorobiphenyl that has formula C12H6Cl4." []
synonym: "3,3',5,5'-tetrachlorodiphenyl" EXACT [ChemIDplus:]
synonym: "1,1'-Biphenyl, 3,3',5,5'-tetrachloro-" EXACT [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" EXACT [ChemIDplus:]
synonym: "C12H6Cl4" RELATED FORMULA [ChEBI:]
synonym: "Clc1cc(Cl)cc(c1)-c1cc(Cl)cc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4/c13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTMWFJSRHLYRPY-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33284-52-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:33284-52-5 "CAS Registry Number"
xref: Beilstein:1964690 "Beilstein Registry Number"
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:230505
alt_id: CHEBI:34318
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" EXACT [MSDchem:]
synonym: "3,3',5,5'-Tetrachloro-4,4'-biphenyldiol" EXACT [KEGG COMPOUND:]
synonym: "C12H6Cl4O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c(O)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCYDXOVJXVALHY-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13049-13-3 "CAS Registry Number"
xref: Beilstein:1886240 "Beilstein Registry Number"
xref: MSDchem:PCQ "MSDchem"
xref: KEGG COMPOUND:C14194 "KEGG COMPOUND"
xref: KEGG COMPOUND:13049-13-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:34367
relationship: has_functional_parent CHEBI:35445

[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" EXACT [ChemIDplus:]
synonym: "2,5,3'-Trichlorobiphenyl" EXACT [ChemIDplus:]
synonym: "1,1'-Biphenyl, 2,3',5-trichloro-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H7Cl3/c13-9-3-1-2-8(6-9)11-7-10(14)4-5-12(11)15/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONNCPBRWFSKDMQ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4415968 "Beilstein Registry Number"
xref: KEGG COMPOUND:38444-81-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:38444-81-4 "CAS Registry Number"
xref: ChemIDplus:38444-81-4 "CAS Registry Number"
xref: KEGG COMPOUND:C14358 "KEGG COMPOUND"
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-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H7Cl3/c13-10-7-6-9(11(14)12(10)15)8-4-2-1-3-5-8/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUYHQGMDSZOPDZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14357 "KEGG COMPOUND"
xref: ChemIDplus:55702-46-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:55702-46-0 "CAS Registry Number"
xref: KEGG COMPOUND:55702-46-0 "CAS Registry Number"
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-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVROLHVSYNLFBE-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:55702-45-9 "CAS Registry Number"
xref: ChemIDplus:55702-45-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14359 "KEGG COMPOUND"
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
alt_id: CHEBI:428216
def: "A dichlorobiphenyl that has formula C12H8Cl2." []
synonym: "2,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "1,1'-Biphenyl, 2,4'-dichloro-" EXACT [NIST Chemistry WebBook:]
synonym: "2,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFNIBRDIUNVOMX-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34883-43-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14246 "KEGG COMPOUND"
xref: KEGG COMPOUND:34883-43-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:34883-43-7 "CAS Registry Number"
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-" EXACT [NIST Chemistry WebBook:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(Cl)c(c1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8Cl2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKQWHYGECTYFIA-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14354 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:34883-39-1 "CAS Registry Number"
xref: ChemIDplus:34883-39-1 "CAS Registry Number"
xref: KEGG COMPOUND:34883-39-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8Cl2/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYZWUWBAFUBNCH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:33146-45-1 "CAS Registry Number"
xref: KEGG COMPOUND:33146-45-1 "CAS Registry Number"
xref: ChemIDplus:33146-45-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14355 "KEGG COMPOUND"
is_a: CHEBI:36718

[Term]
id: CHEBI:34326
name: 3,5-dichlorobiphenyl
alt_id: CHEBI:303507
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8Cl2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHZSDTDMQZPUKC-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34883-41-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14356 "KEGG COMPOUND"
xref: KEGG COMPOUND:34883-41-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:34883-41-5 "CAS Registry Number"
is_a: CHEBI:36718

[Term]
id: CHEBI:34364
name: 4,4'-dichlorobiphenyl
alt_id: CHEBI:113541
def: "A dichlorobiphenyl that has formula C12H8Cl2." []
synonym: "4,4'-dichloro-1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Dichlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "p,p-Dcbp" EXACT [ChEBI:]
synonym: "p,p'-Dichlorobiphenyl" EXACT [ChemIDplus:]
synonym: "p,p-DCBP" EXACT [NIST Chemistry WebBook:]
synonym: "C12H8Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(cc1)-c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTBRNEUEFCNVHC-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2050-68-2 "CAS Registry Number"
xref: KEGG COMPOUND:2050-68-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:2050-68-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14248 "KEGG COMPOUND"
is_a: CHEBI:36718

[Term]
id: CHEBI:34666
name: decachlorobiphenyl
alt_id: CHEBI:113671
def: "A polychlorobiphenyl that has formula C12Cl10." []
synonym: "2,2',3,3',4,4',5,5',6,6'-decachlorobiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "PCB 209" EXACT [ChemIDplus:]
synonym: "perchlorobiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "2,2',3,3',4,4',5,5',6,6'-decachloro-1,1'-biphenyl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONXPZLFXDMAPRO-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2051-24-3 "CAS Registry Number"
xref: Gmelin:1481615 "Gmelin Registry Number"
xref: Beilstein:2065289 "Beilstein Registry Number"
xref: KEGG COMPOUND:2051-24-3 "CAS Registry Number"
xref: ChemIDplus:2051-24-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14368 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "hexachlorocyclohexane" EXACT [ChemIDplus:]
synonym: "hexachlorocyclohexanes" EXACT [ChemIDplus:]
synonym: "1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCH" EXACT [ChemIDplus:]
synonym: "benzene hexachloride" EXACT [ChemIDplus:]
synonym: "BHC" EXACT [ChemIDplus:]
synonym: "Hexachlorzyklohexan" EXACT [ChEBI:]
synonym: "C6H6Cl6" RELATED FORMULA [ChEBI:]
synonym: "ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1907331 "Beilstein Registry Number"
xref: Gmelin:261134 "Gmelin Registry Number"
xref: ChemIDplus:608-73-1 "CAS Registry Number"
is_a: CHEBI:39154

[Term]
id: CHEBI:28428
name: beta-hexachlorocyclohexane
alt_id: CHEBI:3071
alt_id: CHEBI:481513
alt_id: CHEBI:22757
def: "A hexachlorocyclohexane that has formula C6H6Cl6." []
synonym: "beta-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "beta-lindane" EXACT [NIST Chemistry WebBook:]
synonym: "beta-HCH" EXACT [NIST Chemistry WebBook:]
synonym: "(1alpha,2beta,3alpha,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "beta-benzene hexachloride" EXACT [NIST Chemistry WebBook:]
synonym: "beta-BHC" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Lindane" EXACT [KEGG COMPOUND:]
synonym: "beta-BHC" EXACT [KEGG COMPOUND:]
synonym: "beta-1,2,3,4,5,6-Hexachlorocyclohexane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-CDRYSYESBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1907338 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:319-85-7 "CAS Registry Number"
xref: ChemIDplus:319-85-7 "CAS Registry Number"
xref: KEGG COMPOUND:319-85-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06988 "KEGG COMPOUND"
xref: UM-BBD:c0139 "UM-BBD compID"
is_a: CHEBI:24536

[Term]
id: CHEBI:32888
name: gamma-hexachlorocyclohexane
alt_id: CHEBI:24184
alt_id: CHEBI:10567
alt_id: CHEBI:116654
alt_id: CHEBI:6473
def: "A cyclodiene organochlorine insecticide that has formula C6H6Cl6." []
synonym: "gamma-benzene hexachloride" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-Hexachlorzyklohexan" EXACT [ChEBI:]
synonym: "gamma-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "Kwell" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-HCH" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-BHC" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-HCH" EXACT [ChEBI:]
synonym: "Lindan" EXACT [ChEBI:]
synonym: "gamma-lindane" EXACT [NIST Chemistry WebBook:]
synonym: "(1r,2c,3t,4c,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [IUPAC:]
synonym: "Benzene hexachloride" EXACT [KEGG COMPOUND:]
synonym: "gamma-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4,5,6-Hexachlorocyclohexane" EXACT [KEGG COMPOUND:]
synonym: "(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "(1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lindane" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-GNIYUCBRBU" EXACT InChIKey [ChEBI:]
xref: Gmelin:2179629 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:55963-79-6 "CAS Registry Number"
xref: UM-BBD:c0141 "UM-BBD compID"
xref: KEGG COMPOUND:C06595 "KEGG COMPOUND"
xref: KEGG COMPOUND:58-89-9 "CAS Registry Number"
xref: Beilstein:1907337 "Beilstein Registry Number"
xref: ChemIDplus:58-89-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07075 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:58-89-9 "CAS Registry Number"
xref: KEGG COMPOUND:58-89-9 "CAS Registry Number"
relationship: has_role CHEBI:38999
is_a: CHEBI:23457
relationship: has_role CHEBI:33288
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:38706
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" EXACT [NIST Chemistry WebBook:]
synonym: "delta-benzene hexachloride" EXACT [ChemIDplus:]
synonym: "delta-BHC" EXACT [NIST Chemistry WebBook:]
synonym: "(1r,2c,3c,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [IUPAC:]
synonym: "delta-lindane" EXACT [NIST Chemistry WebBook:]
synonym: "delta-hexachlorocyclohexane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-GPIVLXJGBO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:319-86-8 "CAS Registry Number"
xref: ChemIDplus:319-86-8 "CAS Registry Number"
xref: ChemIDplus:1907334 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hexachlorane" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-benzene hexachloride" EXACT [NIST Chemistry WebBook:]
synonym: "(1r,2c,3t,4t,5c,6t)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [IUPAC:]
synonym: "alpha-BHC" EXACT [ChemIDplus:]
synonym: "(1alpha,2alpha,3beta,4beta,5alpha,6beta)-1,2,3,4,5,6-hexachlorocyclohexane" EXACT [ChEBI:]
synonym: "alpha-HCH" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLYXXMFPNIAWKQ-SHFUYGGZBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907336 "Beilstein Registry Number"
xref: Gmelin:794031 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:319-84-6 "CAS Registry Number"
xref: ChemIDplus:319-84-6 "CAS Registry Number"
is_a: CHEBI:24536

[Term]
id: CHEBI:39156
name: monochlorocyclohexane
def: "A chlorocyclohexane that has formula C6H11Cl." []
synonym: "cyclohexyl chloride" EXACT [ChemIDplus:]
synonym: "monochlorocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorzyklohexan" EXACT [ChEBI:]
synonym: "Chlorcyclohexan" EXACT [ChEBI:]
synonym: "chlorocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11Cl" RELATED FORMULA [ChEBI:]
synonym: "ClC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11Cl/c7-6-4-2-1-3-5-6/h6H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNFUYWDGSFDHCW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:542-18-7 "CAS Registry Number"
xref: ChemIDplus:542-18-7 "CAS Registry Number"
xref: Gmelin:49925 "Gmelin Registry Number"
xref: ChemIDplus:1900796 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:39482
is_a: CHEBI:5610

[Term]
id: CHEBI:23142
name: chloroethenes
synonym: "chloroethylenes" EXACT [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" EXACT [ChemIDplus:]
synonym: "1,2-Dichloraethen" EXACT [ChEBI:]
synonym: "acetylene dichloride" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2Cl2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(Cl)=C([H])Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFUSEUYYWQURPO-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1719345 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:540-59-0 "CAS Registry Number"
xref: ChemIDplus:540-59-0 "CAS Registry Number"
xref: Gmelin:100732 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cis-1,2-dichloroethylene" EXACT [ChemIDplus:]
synonym: "(Z)-1,2-dichloroethylene" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-Dichloroethene" EXACT [KEGG COMPOUND:]
synonym: "cis-Acetylene dichloride" EXACT [KEGG COMPOUND:]
synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl\\C=C/Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFUSEUYYWQURPO-UPHRSURJBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1071208 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:156-59-2 "CAS Registry Number"
xref: UM-BBD:c0357 "UM-BBD compID"
xref: Gmelin:122694 "Gmelin Registry Number"
xref: ChemIDplus:156-59-2 "CAS Registry Number"
xref: KEGG COMPOUND:156-59-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06792 "KEGG COMPOUND"
is_a: CHEBI:18882

[Term]
id: CHEBI:29027
name: trans-1,2-dichloroethene
alt_id: CHEBI:18808
alt_id: CHEBI:10701
alt_id: CHEBI:362232
def: "A 1,2-dichloroethene that has formula C2H2Cl2." []
synonym: "(E)-1,2-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-trans-dichloroethylene" EXACT [NIST Chemistry WebBook:]
synonym: "trans-dichloroethylene" EXACT [ChemIDplus:]
synonym: "trans-1,2-dichloroethylene" EXACT [ChemIDplus:]
synonym: "(E)-1,2-dichloroethylene" EXACT [NIST Chemistry WebBook:]
synonym: "trans-Acetylene dichloride" EXACT [KEGG COMPOUND:]
synonym: "trans-1,2-Dichloroethene" EXACT [KEGG COMPOUND:]
synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl\\C=C\\Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFUSEUYYWQURPO-OWOJBTEDBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1420761 "Beilstein Registry Number"
xref: Gmelin:259701 "Gmelin Registry Number"
xref: ChemIDplus:156-60-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:156-60-5 "CAS Registry Number"
xref: UM-BBD:c0034 "UM-BBD compID"
xref: KEGG COMPOUND:540-59-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06791 "KEGG COMPOUND"
is_a: CHEBI:18882

[Term]
id: CHEBI:17300
name: tetrachloroethene
alt_id: CHEBI:9471
alt_id: CHEBI:26890
alt_id: CHEBI:15216
alt_id: CHEBI:290866
def: "A chlorocarbon that has formula C2Cl4." []
synonym: "tetrachlorethylene" EXACT [ChemIDplus:]
synonym: "perchloroethylene" EXACT [ChEBI:]
synonym: "tetrachloroethylene" EXACT [ChEBI:]
synonym: "tetrachloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "PERC" EXACT [NIST Chemistry WebBook:]
synonym: "PERK" EXACT [ChemIDplus:]
synonym: "Tetrachloraethen" EXACT [ChEBI:]
synonym: "1,1,2,2-tetrachloroethylene" EXACT [UM-BBD:]
synonym: "tetrachloroethylene" EXACT [ChemIDplus:]
synonym: "ethylene tetrachloride" EXACT [ChemIDplus:]
synonym: "PCE" EXACT [KEGG COMPOUND:]
synonym: "Perchloroethylene" EXACT [KEGG COMPOUND:]
synonym: "Tetrachloroethene" EXACT [KEGG COMPOUND:]
synonym: "C2Cl4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)=C(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2Cl4/c3-1(4)2(5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYTYCFOTNPOANT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:127-18-4 "CAS Registry Number"
xref: Gmelin:101142 "Gmelin Registry Number"
xref: Beilstein:1304635 "Beilstein Registry Number"
xref: ChemIDplus:1361721 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06789 "KEGG COMPOUND"
xref: KEGG COMPOUND:127-18-4 "CAS Registry Number"
xref: ChemIDplus:127-18-4 "CAS Registry Number"
xref: UM-BBD:c0004 "UM-BBD compID"
is_a: CHEBI:39226
is_a: CHEBI:23142

[Term]
id: CHEBI:16602
name: trichloroethene
alt_id: CHEBI:15257
alt_id: CHEBI:116971
alt_id: CHEBI:27099
alt_id: CHEBI:9686
def: "A chloroethene that has formula C2HCl3." []
synonym: "Trichloraethylen" EXACT [ChEBI:]
synonym: "acetylene trichloride" EXACT [UM-BBD:]
synonym: "trichlorethylene" EXACT [ChEBI:]
synonym: "1,1,2-trichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloraethylenum pro narcosi" EXACT [ChEBI:]
synonym: "trichloroethylenum" EXACT [ChemIDplus:]
synonym: "1,1-dichloro-2-chloroethylene" EXACT [ChemIDplus:]
synonym: "Narcogen" EXACT [NIST Chemistry WebBook:]
synonym: "ethylene trichloride" EXACT [UM-BBD:]
synonym: "Trichloraethen" EXACT [ChEBI:]
synonym: "ethinyl trichloride" EXACT [UM-BBD:]
synonym: "triciene" EXACT [UM-BBD:]
synonym: "trichloroethylene" EXACT [ChEBI:]
synonym: "Trichloroethylene" EXACT [KEGG COMPOUND:]
synonym: "Trichloroethene" EXACT [KEGG COMPOUND:]
synonym: "TCE" EXACT [KEGG COMPOUND:]
synonym: "C2HCl3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC=C(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HCl3/c3-1-2(4)5/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSTXAVWGXDQKEL-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1736782 "Beilstein Registry Number"
xref: Gmelin:184631 "Gmelin Registry Number"
xref: ChemIDplus:79-01-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:79-01-6 "CAS Registry Number"
xref: UM-BBD:c0009 "UM-BBD compID"
xref: KEGG COMPOUND:79-01-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06790 "KEGG COMPOUND"
relationship: has_role CHEBI:38870
is_a: CHEBI:23142

[Term]
id: CHEBI:34031
name: 1,1-dichloroethene
alt_id: CHEBI:362231
def: "A chloroethene that has formula C2H2Cl2." []
synonym: "Vinylidene chloride" EXACT [KEGG COMPOUND:]
synonym: "1,1-dichloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinylidene dichloride" EXACT [ChemIDplus:]
synonym: "1,1-Dichloroethylene" EXACT [KEGG COMPOUND:]
synonym: "C2H2Cl2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC(Cl)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2Cl2/c1-2(3)4/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGXVIGDEPROXKC-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:100784 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14039 "KEGG COMPOUND"
xref: ChemIDplus:75-35-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:75-35-4 "CAS Registry Number"
xref: KEGG COMPOUND:75-35-4 "CAS Registry Number"
xref: Beilstein:1733365 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "monovinyl chloride" EXACT [ChemIDplus:]
synonym: "monochloroethene" EXACT [ChemIDplus:]
synonym: "monochloroethylene" EXACT [ChemIDplus:]
synonym: "Vinylchlorid" EXACT [ChemIDplus:]
synonym: "cloroetileno" EXACT [ChEBI:]
synonym: "ethylene monochloride" EXACT [ChemIDplus:]
synonym: "VC" EXACT [UM-BBD:]
synonym: "cloruro de vinilo" EXACT [ChEBI:]
synonym: "chloroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethylene" EXACT [KEGG COMPOUND:]
synonym: "Vinyl chloride" EXACT [KEGG COMPOUND:]
synonym: "C2H3Cl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3Cl/c1-2-3/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZHJMEDXRYGGRV-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1731576 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-01-4 "CAS Registry Number"
xref: Gmelin:100541 "Gmelin Registry Number"
xref: ChemIDplus:75-01-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06793 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-01-4 "CAS Registry Number"
xref: UM-BBD:c0358 "UM-BBD compID"
is_a: CHEBI:23142
is_a: CHEBI:51313

[Term]
id: CHEBI:39481
name: chloroprene
def: "A chloroolefin that has formula C4H5Cl." []
synonym: "chloroprene" EXACT [ChemIDplus:]
synonym: "2-chlorobuta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chlor-1,3-butadien" EXACT [NIST Chemistry WebBook:]
synonym: "2-chlorobutadiene" EXACT [ChemIDplus:]
synonym: "2-chloro-1,3-butadiene" EXACT [NIST Chemistry WebBook:]
synonym: "C4H5Cl" RELATED FORMULA [ChEBI:]
synonym: "ClC(=C)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5Cl/c1-3-4(2)5/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YACLQRRMGMJLJV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:126-99-8 "CAS Registry Number"
xref: Beilstein:741875 "Beilstein Registry Number"
xref: Gmelin:277888 "Gmelin Registry Number"
xref: ChemIDplus:126-99-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "haloalkanes" EXACT [ChEBI:]
synonym: "alkyl halide" EXACT [ChEBI:]
is_a: CHEBI:24472

[Term]
id: CHEBI:24067
name: fluoroalkane
synonym: "fluoroalkane" EXACT [ChEBI:]
synonym: "fluoroalkanes" EXACT [ChEBI:]
is_a: CHEBI:24469
is_a: CHEBI:37143

[Term]
id: CHEBI:32905
name: hexafluoroethane
alt_id: CHEBI:290835
def: "A fluoroalkane that has formula C2F6." []
synonym: "hexafluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "perfluoroethane" EXACT [ChemIDplus:]
synonym: "1,1,1,2,2,2-hexafluoroethane" EXACT [NIST Chemistry WebBook:]
synonym: "C2F6" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2F6/c3-1(4,5)2(6,7)8" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMIYKQLTONQJES-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76-16-4 "CAS Registry Number"
xref: Gmelin:82467 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:76-16-4 "CAS Registry Number"
xref: ChemIDplus:1740328 "Beilstein Registry Number"
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" EXACT [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: "F44E" EXACT [ChemIDplus:]
synonym: "bis-perfluorobutylethylene" EXACT [ChemIDplus:]
synonym: "Therox" EXACT [ChemIDplus:]
synonym: "1,1,1,2,2,3,3,4,4,7,7,8,8,9,9,10,10,10-octadecafluoro-5-decene" EXACT [ChemIDplus:]
synonym: "bis(F-butyl)ethene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSOCDJTVKIHJDC-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2026717 "Beilstein Registry Number"
xref: ChemIDplus:84551-43-9 "CAS Registry Number"
is_a: CHEBI:24067
relationship: has_role CHEBI:38849

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSOCDJTVKIHJDC-OWOJBTEDBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:4591242 "Beilstein Registry Number"
is_a: CHEBI:38810

[Term]
id: CHEBI:19044
name: 1-haloalkane
is_a: CHEBI:24469

[Term]
id: CHEBI:5615
name: halothane
alt_id: CHEBI:185649
def: "A haloalkane that has formula C2HBrClF3." []
synonym: "2-bromo-2-chloro-1,1,1-trifluoroethane" RELATED [NIST Chemistry WebBook:]
synonym: "bromochlorotrifluoroethane" EXACT [NIST Chemistry WebBook:]
synonym: "1-bromo-1-chloro-2,2,2-trifluoroethane" EXACT [NIST Chemistry WebBook:]
synonym: "Rhodialothan" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,1-trifluoro-2-bromo-2-chloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "Narcotane" EXACT [ChemIDplus:]
synonym: "Phthorothanum" EXACT [ChemIDplus:]
synonym: "1,1,1-trifluoro-2-chloro-2-bromoethane" EXACT [NIST Chemistry WebBook:]
synonym: "2,2,2-trifluoro-1-chloro-1-bromoethane" EXACT [NIST Chemistry WebBook:]
synonym: "Fluothane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCQZXOMGPXTTIC-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:151-67-7 "CAS Registry Number"
xref: Beilstein:1736947 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07515 "KEGG COMPOUND"
xref: ChemIDplus:151-67-7 "CAS Registry Number"
xref: Gmelin:793752 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:151-67-7 "CAS Registry Number"
is_a: CHEBI:24469
relationship: has_role CHEBI:38870

[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" EXACT [MSDchem:]
synonym: "C2HBrClF3" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)[C@H](Cl)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCQZXOMGPXTTIC-SFOWXEAEBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:9997985 "Beilstein Registry Number"
xref: MSDchem:HLT "MSDchem"
is_a: CHEBI:5615
relationship: is_enantiomer_of CHEBI:36065

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCQZXOMGPXTTIC-PVQJCKRUBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:9999460 "Beilstein Registry Number"
is_a: CHEBI:5615
relationship: is_enantiomer_of CHEBI:49646

[Term]
id: CHEBI:37757
name: iodoalkane
synonym: "alkyl iodides" EXACT [ChEBI:]
synonym: "alkyl iodide" EXACT [ChEBI:]
synonym: "iodoalkanes" EXACT [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" EXACT [ChEBI:]
synonym: "aryl halide" EXACT [ChEBI:]
synonym: "aryl halides" EXACT [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" EXACT [ChEBI:]
synonym: "aryl fluoride" EXACT [ChEBI:]
synonym: "aryl fluorides" EXACT [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" EXACT [ChEBI:]
synonym: "aryl iodide" EXACT [ChEBI:]
synonym: "aryl iodides" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:24472
is_a: CHEBI:37142

[Term]
id: CHEBI:46695
name: fluorohydrocarbon
def: "A compound derived from a hydrocarbon by replacing a hydrogen atom with a fluorine atom." []
synonym: "HFC" EXACT [ChEBI:]
synonym: "fluorohydrocarbons" EXACT [ChEBI:]
synonym: "Fluorkohlenwasserstoffe" EXACT [ChEBI:]
synonym: "FKW" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJMVDGDNGYCDLM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:38828
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJMVDGDNGYCDLM-VAWYXSNFBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5310296 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJMVDGDNGYCDLM-QXMHVHEDBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4825527 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Haloalkene" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01706 "KEGG COMPOUND"
is_a: CHEBI:24472

[Term]
id: CHEBI:51316
name: haloethene
def: "Compounds derived from ethene by replacing a hydrogen atom with a halogen atom." []
synonym: "haloethene" EXACT [ChEBI:]
synonym: "haloethenes" EXACT [ChEBI:]
is_a: CHEBI:5610
relationship: has_parent_hydride CHEBI:18153

[Term]
id: CHEBI:51313
name: monohaloethene
synonym: "haloethene" RELATED [ChEBI:]
is_a: CHEBI:51316

[Term]
id: CHEBI:51314
name: fluoroethene
def: "A monohaloethene that has formula C2H3F." []
synonym: "fluoroethylene" EXACT [ChemIDplus:]
synonym: "vinyl fluoride" EXACT [ChemIDplus:]
synonym: "monofluoroethylene" EXACT [NIST Chemistry WebBook:]
synonym: "monofluoroethene" EXACT [ChemIDplus:]
synonym: "fluoroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-fluoroethylene" EXACT [NIST Chemistry WebBook:]
synonym: "C2H3F" RELATED FORMULA [ChEBI:]
synonym: "FC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3F/c1-2-3/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUCNUKMRBVNAPB-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:130238 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-02-5 "CAS Registry Number"
xref: ChemIDplus:75-02-5 "CAS Registry Number"
xref: ChemIDplus:1731574 "Beilstein Registry Number"
is_a: CHEBI:51313

[Term]
id: CHEBI:51315
name: iodoethene
def: "A monohaloethene that has formula C2H3I." []
synonym: "1-iodoethylene" EXACT [NIST Chemistry WebBook:]
synonym: "iodoethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl iodide" EXACT [ChemIDplus:]
synonym: "iodoethylene" EXACT [ChemIDplus:]
synonym: "C2H3I" RELATED FORMULA [ChEBI:]
synonym: "IC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3I/c1-2-3/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHXZPUGJZVBLGC-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:593-66-8 "CAS Registry Number"
xref: Beilstein:1731578 "Beilstein Registry Number"
xref: Gmelin:793466 "Gmelin Registry Number"
xref: ChemIDplus:593-66-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "grupo hidrocarbilo" EXACT [IUPAC:]
synonym: "groupe hydrocarbyle" EXACT [IUPAC:]
synonym: "hydrocarbyl group" EXACT [IUPAC:]
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:24632

[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" EXACT [IUPAC:]
synonym: "Arylgruppe" EXACT [ChEBI:]
synonym: "aryl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupos arilo" EXACT [IUPAC:]
is_a: CHEBI:33248
relationship: is_substituent_group_from CHEBI:33658

[Term]
id: CHEBI:30396
name: phenyl group
synonym: "benzenido" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ph" EXACT [IUPAC:]
synonym: "-C6H5" EXACT [ChEBI:]
synonym: "C6H5-" EXACT [IUPAC:]
synonym: "phenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33338

[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" EXACT [ChEBI:]
synonym: "arenesulfonic acids" EXACT [ChEBI:]
synonym: "arylsulfonic acids" EXACT [ChEBI:]
relationship: has_part CHEBI:33338
is_a: CHEBI:33551

[Term]
id: CHEBI:36336
name: naphthalenesulfonic acid
synonym: "naphthalenesulfonic acids" EXACT [ChEBI:]
is_a: CHEBI:25477
is_a: CHEBI:33555

[Term]
id: CHEBI:44229
name: naphthalene-2-sulfonic acid
alt_id: CHEBI:30894
alt_id: CHEBI:44225
def: "A naphthalenesulfonic acid that has formula C10H8O3S." []
synonym: "naphthalene-2-sulphonic acid" EXACT [ChemIDplus:]
synonym: "beta-naphthylsulfonic acid" EXACT [ChemIDplus:]
synonym: "naphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-naphthalenesulfonic acid" EXACT [ChemIDplus:]
synonym: "2-naphthalenesulfonic acid" EXACT [ChemIDplus:]
synonym: "2-NAPHTHALENESULFONIC ACID" EXACT [MSDchem:]
synonym: "C10H8O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVBGVZZKJNLNJU-WXRBYKJCCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1955756 "Beilstein Registry Number"
xref: Gmelin:83920 "Gmelin Registry Number"
xref: ChemIDplus:120-18-3 "CAS Registry Number"
xref: MSDchem:NAS "MSDchem"
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" EXACT [ChemIDplus:]
synonym: "naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-naphthalenesulfonic acid" EXACT [ChEBI:]
synonym: "naphthalene-1-sulphonic acid" EXACT [ChemIDplus:]
synonym: "C10H8O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSZYNBSKGUBXEH-WXRBYKJCCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2099069 "Beilstein Registry Number"
xref: ChemIDplus:85-47-2 "CAS Registry Number"
xref: Gmelin:366290 "Gmelin Registry Number"
is_a: CHEBI:36336

[Term]
id: CHEBI:41070
name: naphthalene-2,6-disulfonic acid
alt_id: CHEBI:41068
alt_id: CHEBI:30893
def: "A naphthalenesulfonic acid that has formula C10H8O6S2." []
synonym: "NAPHTHALENE-2,6-DISULFONIC ACID" EXACT [MSDchem:]
synonym: "naphthalene-2,6-disulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-naphthalenedisulfonic acid" EXACT [ChemIDplus:]
synonym: "naphthalene-2,6-disulphonic acid" EXACT [ChemIDplus:]
synonym: "Ebert-Merz beta-acid" EXACT [ChemIDplus:]
synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2cc(ccc2c1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FITZJYAVATZPMJ-YWZGMMCPCG" EXACT InChIKey [ChEBI:]
xref: MSDchem:BIH "MSDchem"
xref: Gmelin:1831721 "Gmelin Registry Number"
xref: ChemIDplus:581-75-9 "CAS Registry Number"
xref: Beilstein:2221088 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2,7-naphthalenedisulfonic acid" EXACT [ChemIDplus:]
synonym: "Ebert-Merz alpha-acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VILFVXYKHXVYAB-YWZGMMCPCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2221087 "Beilstein Registry Number"
xref: ChemIDplus:92-41-1 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEWDOWUUTBCVJP-YWZGMMCPCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2662632 "Beilstein Registry Number"
xref: ChemIDplus:525-37-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,5-naphthalenedisulfonic acid" EXACT [ChEBI:]
synonym: "C10H8O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cccc2c(cccc12)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTEGVFVZDVNBPF-YWZGMMCPCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81-04-9 "CAS Registry Number"
xref: Gmelin:1786194 "Gmelin Registry Number"
xref: Beilstein:619838 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "naphthalene-1,3,6-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene-1,3,6-trisulphonic acid" EXACT [ChemIDplus:]
synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc2c(cc(cc2c1)S(O)(=O)=O)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPBSAMLXSQCSOX-NIBQDQHNCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2710027 "Beilstein Registry Number"
xref: ChemIDplus:86-66-8 "CAS Registry Number"
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-trisulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene-1,3,5-trisulphonic acid" EXACT [ChemIDplus:]
synonym: "C10H8O9S3" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cc(c2cccc(c2c1)S(O)(=O)=O)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INMHJULHWVWVFN-NIBQDQHNCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6654-64-4 "CAS Registry Number"
xref: Beilstein:2677842 "Beilstein Registry Number"
is_a: CHEBI:36336

[Term]
id: CHEBI:45906
name: suramin
alt_id: CHEBI:9363
alt_id: CHEBI:45904
alt_id: CHEBI:129061
def: "A naphthalenesulfonic acid that has formula C51H40N6O23S6." []
synonym: "Naphuride" EXACT [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" EXACT [ChemIDplus:]
synonym: "Belganyl" EXACT [ChemIDplus:]
synonym: "Suramin" EXACT [KEGG COMPOUND:]
synonym: "8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFONIC ACID" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h52-57,63,66,69,72,75,78H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIAFUQMPZJWCLV-YJZMAWKGCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8185304 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07974 "KEGG COMPOUND"
xref: ChemIDplus:145-63-1 "CAS Registry Number"
xref: ChemIDplus:3230873 "Beilstein Registry Number"
xref: KEGG COMPOUND:145-63-1 "CAS Registry Number"
xref: MSDchem:SVR "MSDchem"
relationship: has_role CHEBI:35444
relationship: has_role CHEBI:36335
is_a: CHEBI:36336
relationship: has_functional_parent CHEBI:36334

[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" EXACT [ChemIDplus:]
synonym: "1-amino-4-sulfo-2-naphthol" EXACT [ChemIDplus:]
synonym: "4-amino-3-hydroxynaphthalene-1-sulphonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXCMFQDTWCCLBL-NDKGDYFDCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2697469 "Beilstein Registry Number"
xref: ChemIDplus:116-63-2 "CAS Registry Number"
xref: Gmelin:241697 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:116-63-2 "CAS Registry Number"
relationship: has_role CHEBI:25435
is_a: CHEBI:36336
is_a: CHEBI:38034
relationship: has_functional_parent CHEBI:10432

[Term]
id: CHEBI:1751
name: chromotropic acid
alt_id: CHEBI:341009
def: "A naphthalenediol that has formula C10H8O8S2." []
synonym: "Chromotropic acid" EXACT [KEGG COMPOUND:]
synonym: "4,5-Dihydroxynaphthalene-2,7-disulfonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLVXFWDLRHCZEI-JHVZOGCYCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:148-25-4 "CAS Registry Number"
xref: Beilstein:1827764 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11323 "KEGG COMPOUND"
xref: KEGG COMPOUND:148-25-4 "CAS Registry Number"
is_a: CHEBI:36336
is_a: CHEBI:23783
relationship: has_role CHEBI:47867

[Term]
id: CHEBI:39708
name: 8-anilinonaphthalene-1-sulfonic acid
alt_id: CHEBI:2309
alt_id: CHEBI:150778
alt_id: CHEBI:39697
def: "An aminonaphthalene that has formula C16H13NO3S." []
synonym: "1-anilino-8-naphthalenesulfonic acid" EXACT [ChemIDplus:]
synonym: "8-anilinonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-anilinonaphthalene-1-sulphonic acid" EXACT [ChemIDplus:]
synonym: "8-Anilino-1-naphthalene sulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "ANS" EXACT [KEGG COMPOUND:]
synonym: "1-(phenylamino)-8-naphthalenesulfonic acid" EXACT [ChemIDplus:]
synonym: "1-Anilino-8-naphthalenesulfonate" EXACT [KEGG COMPOUND:]
synonym: "1-ANILINO-8-NAPHTHALENE SULFONATE" EXACT [MSDchem:]
synonym: "C16H13NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWEOQOXTVHGIFQ-GPQMBLKYCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1843887 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11326 "KEGG COMPOUND"
xref: KEGG COMPOUND:82-76-8 "CAS Registry Number"
xref: ChemIDplus:82-76-8 "CAS Registry Number"
xref: MSDchem:2AN "MSDchem"
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" EXACT [ChEBI:]
synonym: "6-amino-2-naphthalenesulfonic acid" EXACT [UM-BBD:]
synonym: "2-naphthylamine-6-sulfonic acid" EXACT [ChemIDplus:]
synonym: "Broenner's acid" EXACT [ChEBI:]
synonym: "6-aminonaphthalene-2-sulphonic acid" EXACT [ChemIDplus:]
synonym: "2-amino-6-sulfonaphthalene" EXACT [ChemIDplus:]
synonym: "6-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-6-naphthylsulfonic acid" EXACT [ChemIDplus:]
synonym: "6-naphthylamine-2-sulphonic acid" EXACT [ChemIDplus:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2cc(ccc2c1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEMRCUIXRUXGJX-XWKXFZRBCV" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0733 "UM-BBD compID"
xref: ChemIDplus:93-00-5 "CAS Registry Number"
xref: Beilstein:647859 "Beilstein Registry Number"
is_a: CHEBI:38210

[Term]
id: CHEBI:44188
name: 5-aminonaphthalene-2-sulfonic acid
alt_id: CHEBI:38212
alt_id: CHEBI:44186
def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." []
synonym: "1-naphthylamine-6-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-aminonaphthalene-2-sulphonic acid" EXACT [ChemIDplus:]
synonym: "alpha-naphthylamine-6-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Cleve's beta-acid" EXACT [NIST Chemistry WebBook:]
synonym: "5-naphthylamine-2-sulfonic acid" EXACT [ChemIDplus:]
synonym: "1,6-Cleve's acid" EXACT [ChemIDplus:]
synonym: "5-aminonaphthalene-2-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-AMINO-NAPHTALENE-2-MONOSULFONATE" EXACT [MSDchem:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1cccc2cc(ccc12)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWPJYQYRSWYIGZ-XWKXFZRBCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1819887 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:119-79-9 "CAS Registry Number"
xref: ChemIDplus:119-79-9 "CAS Registry Number"
xref: MSDchem:N2M "MSDchem"
is_a: CHEBI:38210

[Term]
id: CHEBI:38219
name: naphthionic acid
alt_id: CHEBI:194719
def: "An aminonaphthalenesulfonic acid that has formula C10H9NO3S." []
synonym: "Piria-Saeure" EXACT [ChEBI:]
synonym: "4-Aminonaphthalin-1-sulfonsaeure" EXACT [ChEBI:]
synonym: "4-amino-1-naphthalene sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "naphthionic acid" EXACT [ChemIDplus:]
synonym: "1-naphthylamine-4-sulfonic acid" EXACT [ChemIDplus:]
synonym: "alpha-naphthylamine-4-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminonaphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Piria's acid" EXACT [ChemIDplus:]
synonym: "alpha-naphthylamine-p-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Naphthionsaeure" EXACT [ChEBI:]
synonym: "C10H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(c2ccccc12)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRZRRZAVMCAKEP-XWKXFZRBCF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:84-86-6 "CAS Registry Number"
xref: ChemIDplus:84-86-6 "CAS Registry Number"
xref: Gmelin:241888 "Gmelin Registry Number"
xref: Beilstein:1971299 "Beilstein Registry Number"
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: "5-[(2-acetamidoethyl)amino]naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "AED" EXACT [ChEBI:]
synonym: "5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHYLAMINE" EXACT [MSDchem:]
synonym: "1,5-Aedans" EXACT [ChemIDplus:]
synonym: "5-((2-(acetylamino)ethyl)amino)-1-naphthalenesulfonic acid" EXACT [ChemIDplus:]
synonym: "5-{[2-(acetylamino)ethyl]amino}naphthalene-1-sulfonic acid" EXACT [MSDchem:]
synonym: "N-Acetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" EXACT [ChemIDplus:]
synonym: "N-acetyl-N'-(5-sulfonic-1-naphthyl) ethylene diamine" EXACT [ChEBI:]
synonym: "C14H16N2O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBZFLXJHAMMUQM-NMHRWYTECL" EXACT InChIKey [ChEBI:]
xref: MSDchem:AEN "MSDchem"
xref: Beilstein:2760789 "Beilstein Registry Number"
xref: CiteXplore:6180015 "PubMed citation"
xref: ChemIDplus:50402-62-5 "CAS Registry Number"
is_a: CHEBI:38210
relationship: has_role CHEBI:39442

[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" EXACT [ChemIDplus:]
synonym: "IAEDANS" EXACT [ChEBI:]
synonym: "I-AED" EXACT [ChEBI:]
synonym: "5-{[2-(iodoacetamido)ethyl]amino}naphthalene-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-iodoacetyl-N'-(5-sulfo-1-naphthyl)ethylenediamine" EXACT [ChEBI:]
synonym: "N-iodoacetyl-N'-(5-sulfonic-1-napthyl)ethylene-diamine" EXACT [ChEBI:]
synonym: "N-(Iodoacetylaminoethyl)-5-naphthylamine-1-sulfonic acid" EXACT [ChemIDplus:]
synonym: "C14H15IN2O4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1cccc2c(NCCNC(=O)CI)cccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMERMCRYYFRELX-FQFUPTBWCB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3155458 "PubMed citation"
xref: Beilstein:3004454 "Beilstein Registry Number"
xref: ChemIDplus:36930-63-9 "CAS Registry Number"
is_a: CHEBI:38210
relationship: has_role CHEBI:39442

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h39,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFHIDKQMGIGARX-OMUGOUEZCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:287844 "Gmelin Registry Number"
xref: Beilstein:741249 "Beilstein Registry Number"
is_a: CHEBI:36336
relationship: is_conjugate_acid_of CHEBI:38216

[Term]
id: CHEBI:27849
name: toluene-4-sulfonic acid
alt_id: CHEBI:9625
alt_id: CHEBI:46028
def: "A toluene that has formula C7H8O3S." []
synonym: "4-toluenesulfonic acid" EXACT [ChemIDplus:]
synonym: "p-tolylsulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-methylphenylsulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Toluen-4-sulfonsaeure" EXACT [ChEBI:]
synonym: "toluene-4-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-toluenesulphonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-methylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-methylbenzenesulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "tosylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Toluene-4-sulfonate" EXACT [KEGG COMPOUND:]
synonym: "PARA-TOLUENE SULFONATE" EXACT [MSDchem:]
synonym: "C7H8O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOXIMZWYDAKGHI-FZOZFQFYCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:472690 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:104-15-4 "CAS Registry Number"
xref: ChemIDplus:104-15-4 "CAS Registry Number"
xref: Gmelin:3279 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06677 "KEGG COMPOUND"
xref: KEGG COMPOUND:104-15-4 "CAS Registry Number"
xref: MSDchem:TSU "MSDchem"
is_a: CHEBI:27024
relationship: is_conjugate_acid_of CHEBI:27023
is_a: CHEBI:33555

[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)" EXACT [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)" EXACT [IUPAC:]
synonym: "4,4'-dinitro-2,2'-stilbenedisulfonic acid" EXACT [ChemIDplus:]
synonym: "dinitrostilbenedisulfonic acid" EXACT [ChemIDplus:]
synonym: "DNDS" EXACT [KEGG COMPOUND:]
synonym: "4,4'-Dinitrostilbene-2,2'-disulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "C14H10N2O10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=C([H])c1ccc(cc1S(O)(=O)=O)N(=O)=O)c1ccc(cc1S(O)(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UETHPMGVZHBAFB-GWZBNUJDCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2794486 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13706 "KEGG COMPOUND"
xref: ChemIDplus:128-42-7 "CAS Registry Number"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h21,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UETHPMGVZHBAFB-YIUUCWJVDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2956867 "Beilstein Registry Number"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h21,24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UETHPMGVZHBAFB-VERGBYTKDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2956866 "Beilstein Registry Number"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSCNMFDFYJUPEF-YGZLFCMACP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6543839 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "2,2'-(E)-ethene-1,2-diylbis(5-isothiocyanatobenzenesulfonic acid)" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h19,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSCNMFDFYJUPEF-UNMZPRKTDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:5385887 "Beilstein Registry Number"
xref: KEGG COMPOUND:53005-05-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11591 "KEGG COMPOUND"
xref: ChemIDplus:53005-05-3 "CAS Registry Number"
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)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h19,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSCNMFDFYJUPEF-NFHXAUOVDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:9012376 "Beilstein Registry Number"
is_a: CHEBI:36511

[Term]
id: CHEBI:18312
name: 4-(hydroxymethyl)benzenesulfonic acid
alt_id: CHEBI:1937
alt_id: CHEBI:20298
def: "An arenesulfonic acid that has formula C7H8O4S." []
synonym: "4-(hydroxymethyl)benzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Sulfobenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "4-(Hydroxymethyl)benzenesulfonate" EXACT [KEGG COMPOUND:]
synonym: "C7H8O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccc(cc1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVQVMHASNBSOOC-BGGKNDAXCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:561215 "Gmelin Registry Number"
xref: Beilstein:3605659 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06678 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:11944
is_a: CHEBI:33555

[Term]
id: CHEBI:18256
name: 4-formylbenzenesulfonic acid
alt_id: CHEBI:1935
alt_id: CHEBI:20366
def: "An arenesulfonic acid that has formula C7H6O4S." []
synonym: "4-formylbenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-formylbenzenesulphonic acid" EXACT [ChemIDplus:]
synonym: "4-Formylbenzenesulfonate" EXACT [KEGG COMPOUND:]
synonym: "4-Sulfobenzaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C7H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)c1ccc(cc1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSAOGXMGZVFIIE-BGGKNDAXCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2718823 "Beilstein Registry Number"
xref: ChemIDplus:5363-54-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06679 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTPDITOEDOAWRU-BGGKNDAXCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2099722 "Beilstein Registry Number"
xref: ChemIDplus:7134-09-0 "CAS Registry Number"
xref: KEGG COMPOUND:7134-09-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06674 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C6H6O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1O)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZYDKJOUEPFKMW-BGGKNDAXCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:3271483 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06336 "KEGG COMPOUND"
is_a: CHEBI:26826
relationship: is_conjugate_acid_of CHEBI:33565

[Term]
id: CHEBI:33557
name: aminobenzenesulfonic acid
synonym: "aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminobenzenesulfonic acids" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "1-aminobenzene-2-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "2-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "Orthanilic acid" EXACT [KEGG COMPOUND:]
synonym: "aniline-o-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "o-sulfanilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "o-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "2-sulfanilic acid" EXACT [ChemIDplus:]
synonym: "2-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccccc1S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMCHBSMFKQYNKA-FZOZFQFYCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:88-21-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:88-21-1 "CAS Registry Number"
xref: ChemIDplus:88-21-1 "CAS Registry Number"
xref: Beilstein:1309204 "Beilstein Registry Number"
xref: Gmelin:241097 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06333 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "3-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-anilinesulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "aniline-m-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "m-sulfanilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Metanilic acid" EXACT [KEGG COMPOUND:]
synonym: "3-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "m-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cccc(c1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAJAQTYSTDTMCU-FZOZFQFYCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121-47-1 "CAS Registry Number"
xref: Beilstein:473264 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:121-47-1 "CAS Registry Number"
xref: Gmelin:407267 "Gmelin Registry Number"
xref: KEGG COMPOUND:121-47-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06334 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "aniline-p-sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Sulfanilsaeure" EXACT [ChEBI:]
synonym: "aniline-p-sulphonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-aminophenylsulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "Sulfanilic acid" EXACT [KEGG COMPOUND:]
synonym: "p-Aminobenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVBSAKJJOYLTQU-FZOZFQFYCJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2434548 "PubMed citation"
xref: ChemIDplus:121-57-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:121-57-3 "CAS Registry Number"
xref: Beilstein:908765 "Beilstein Registry Number"
xref: Gmelin:101735 "Gmelin Registry Number"
xref: KEGG COMPOUND:121-57-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06335 "KEGG COMPOUND"
is_a: CHEBI:33557
relationship: is_conjugate_acid_of CHEBI:20313

[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" EXACT [KEGG COMPOUND:]
synonym: "TS-TM-calix(4)arene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h33,36,39,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAEQQHLPBNHRBX-KOERGIFACO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13704 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "p-Hydroxybenzenesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "Phenolsulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "p-Sulfophenol" EXACT [NIST Chemistry WebBook:]
synonym: "p-Phenolsulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "Sulfocarbolic acid" EXACT [NIST Chemistry WebBook:]
synonym: "p-hydroxybenzenesulfonic acid" EXACT [ChEBI:]
synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEPBITJSIHRMRT-FZOZFQFYCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12849 "KEGG COMPOUND"
xref: Beilstein:1869034 "Beilstein Registry Number"
xref: KEGG COMPOUND:98-67-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:98-67-9 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "4-hydroxy-N,N-dimethylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Dimethylsulfamoylphenol" EXACT [ChemIDplus:]
synonym: "C8H11NO3S" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)S(=O)(=O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO3S/c1-9(2)13(11,12)8-5-3-7(10)4-6-8/h3-6,10H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYBMFOQKJJJCPY-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2103901 "Beilstein Registry Number"
xref: ChemIDplus:15020-57-2 "CAS Registry Number"
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:32354

[Term]
id: CHEBI:38677
name: famphur
def: "An organothiophosphate insecticide that has formula C10H16NO5PS2." []
synonym: "O-[4-(dimethylsulfamoyl)phenyl] O,O-dimethyl thiophosphate" EXACT [IUPAC:]
synonym: "Famophos" EXACT [NIST Chemistry WebBook:]
synonym: "Phosphorothioic acid, O-(4-((dimethylamino)sulfonyl)phenyl) O,O-dimethyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JISACBWYRJHSMG-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:52-85-7 "CAS Registry Number"
xref: ChemIDplus:52-85-7 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:35443
relationship: has_functional_parent CHEBI:38678

[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" EXACT [ChemIDplus:]
synonym: "TNBS" RELATED [ChEBI:]
synonym: "Trinitrobenzenesulfonic acid" EXACT [ChemIDplus:]
synonym: "2,4,6-Trinitrobenzenesulfonic acid" EXACT [ChemIDplus:]
synonym: "2,4,6-trinitrobenzenesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "picrylsulfonic acid" EXACT [ChEBI:]
synonym: "2,4,6-Trinitrobenzene-1-sulfonic acid" EXACT [ChemIDplus:]
synonym: "C6H3N3O9S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHJVRSWLHSJWIN-WYUMXYHSCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:572358 "Beilstein Registry Number"
xref: Gmelin:1051138 "Gmelin Registry Number"
xref: CiteXplore:10771133 "PubMed citation"
xref: CiteXplore:17979222 "PubMed citation"
xref: ChemIDplus:2508-19-2 "CAS Registry Number"
xref: CiteXplore:7994925 "PubMed citation"
xref: CiteXplore:9540973 "PubMed citation"
xref: CiteXplore:12631250 "PubMed citation"
xref: CiteXplore:9326394 "PubMed citation"
xref: CiteXplore:11033063 "PubMed citation"
xref: CiteXplore:16675348 "PubMed citation"
xref: CiteXplore:7843258 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:33555
relationship: has_role CHEBI:53000

[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" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrobenzenesulfonic acid" EXACT [ChemIDplus:]
synonym: "dinitrobenzenesulfonic acid" EXACT [ChEBI:]
synonym: "C6H4N2O7S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVOJUAKDTOOXRF-NDKGDYFDCT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15307184 "PubMed citation"
xref: ChemIDplus:89-02-1 "CAS Registry Number"
xref: CiteXplore:8466279 "PubMed citation"
xref: Gmelin:5198 "Gmelin Registry Number"
xref: CiteXplore:7994925 "PubMed citation"
xref: CiteXplore:11739495 "PubMed citation"
xref: NIST Chemistry WebBook:89-02-1 "CAS Registry Number"
xref: Beilstein:2147447 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUPDIVYMUZMPMO-WYUMXYHSCD" EXACT InChIKey [ChEBI:]
xref: CiteXplore:9326394 "PubMed citation"
xref: Beilstein:2775827 "Beilstein Registry Number"
is_a: CHEBI:33555
is_a: CHEBI:35716

[Term]
id: CHEBI:35447
name: biphenyl-4-yl group
synonym: "1,1'-biphenyl-4-yl" EXACT [ChEBI:]
synonym: "biphenyl-4-yl" EXACT [ChEBI:]
synonym: "[1,1'-biphenyl]-4-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylphenyl" EXACT [IUPAC:]
synonym: "C12H9" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17097
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" EXACT [ChEBI:]
synonym: "pyrenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyryl group" EXACT [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" EXACT [SUBMITTER:]
synonym: "4-tolyl group" EXACT [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" EXACT [SUBMITTER:]
synonym: "3-tolyl group" EXACT [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" EXACT [ChEBI:]
synonym: "ortho-tolyl group" EXACT [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" EXACT [IUPAC:]
synonym: "cycloalkyl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkyl group" EXACT [IUPAC:]
is_a: CHEBI:33248
relationship: is_substituent_group_from CHEBI:23453

[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
relationship: is_substituent_group_from CHEBI:30365

[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" EXACT [ChEBI:]
relationship: is_substituent_group_from CHEBI:32878
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" EXACT [ChEBI:]
synonym: "C18H35" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:37604
is_a: CHEBI:37614

[Term]
id: CHEBI:30361
name: allyl group
synonym: "CH2=CH-CH2-" EXACT [IUPAC:]
synonym: "allyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "prop-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-CH=CH2" EXACT [ChEBI:]
synonym: "prop-2-en-1-ido" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16052
is_a: CHEBI:37614

[Term]
id: CHEBI:30354
name: isopropenyl group
synonym: "1-methylethen-1-yl" EXACT [IUPAC:]
synonym: "isopropenyl" EXACT [IUPAC:]
synonym: "CH2=C(CH3)-" EXACT [IUPAC:]
synonym: "-C(CH3)=CH2" EXACT [ChEBI:]
synonym: "prop-1-en-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37614
relationship: is_substituent_group_from CHEBI:16052

[Term]
id: CHEBI:37603
name: vinyl group
synonym: "ethenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinyl" EXACT [IUPAC:]
synonym: "CH2=CH-" EXACT [IUPAC:]
synonym: "C2H3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33477
is_a: CHEBI:37614
relationship: is_substituent_group_from CHEBI:18153

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h2-6H,1H2;1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCPVTGDQYVLJHU-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1271-51-8 "CAS Registry Number"
xref: ChemIDplus:1271-51-8 "CAS Registry Number"
is_a: CHEBI:51005
relationship: has_part CHEBI:37603

[Term]
id: CHEBI:26248
name: prenyl group
synonym: "3-methyl-2-butenyl group" EXACT [ChEBI:]
synonym: "3-methylbut-2-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26249
is_a: CHEBI:37614

[Term]
id: CHEBI:2369
name: abyssinone VI
alt_id: CHEBI:546283
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEKZTKWPHQWTIM-KPKJPENVBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08573 "KEGG COMPOUND"
xref: KEGG COMPOUND:77263-12-8 "CAS Registry Number"
xref: LIPID MAPS:LMPK12120038 "LIPID MAPS instance"
is_a: CHEBI:33853
relationship: has_part CHEBI:26248

[Term]
id: CHEBI:2368
name: abyssinone V
alt_id: CHEBI:525195
def: "A trihydroxyflavanone that has formula C25H28O5." []
synonym: "Abyssinone V" EXACT [KEGG COMPOUND:]
synonym: "Abyssinone-V" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQHKFMYWTKORCE-QFIPXVFZBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09319 "KEGG COMPOUND"
xref: KEGG COMPOUND:77263-11-7 "CAS Registry Number"
xref: ChemIDplus:77263-11-7 "CAS Registry Number"
xref: LIPID MAPS:LMPK12140275 "LIPID MAPS instance"
relationship: has_part CHEBI:26248
is_a: CHEBI:33853
is_a: CHEBI:38739

[Term]
id: CHEBI:26126
name: phytyl group
synonym: "(E)-(7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl group" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C20H33" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26201

[Term]
id: CHEBI:26541
name: retinyl group
synonym: "retinyl" EXACT [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" EXACT [IUPAC:]
synonym: "adamantan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H15" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:40519
is_a: CHEBI:33248

[Term]
id: CHEBI:48886
name: cycloalkenyl group
is_a: CHEBI:33248

[Term]
id: CHEBI:48885
name: campholenic cyclohexenyl group
synonym: "4-(2,2,3-trimethylcyclopent-3-en-1-yl)cyclohex-3-en-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2,2,3-trimethyl-cyclopent-3-enyl)-cyclohex-3-enyl" EXACT [ChEBI:]
synonym: "C14H21" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48886

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKPMYXNNCIXWPF-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
is_a: CHEBI:26878
relationship: has_role CHEBI:48318
is_a: CHEBI:48836
relationship: has_part CHEBI:48885
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDECBIMWSQLJGP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
is_a: CHEBI:26878
is_a: CHEBI:48836
relationship: has_part CHEBI:48885
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQIOPWXEFQXMSF-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
is_a: CHEBI:15734
relationship: has_role CHEBI:48318
is_a: CHEBI:48836
relationship: has_part CHEBI:48885
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" EXACT [Patent:]
synonym: "C15H24O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C2=CCCC(CO)C2)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFCYPFZTEOKUDV-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
relationship: has_role CHEBI:48318
is_a: CHEBI:15734
is_a: CHEBI:48836
relationship: has_part CHEBI:48885
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPPFYUIXLQODFZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
relationship: has_role CHEBI:48318
is_a: CHEBI:35681
is_a: CHEBI:48836
relationship: has_part CHEBI:48885
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" EXACT [Patent:]
synonym: "C16H26O" RELATED FORMULA [ChEBI:]
synonym: "CC(O)C1CCC=C(C1)C1CC=C(C)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKFBUXJYSHZSPC-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
relationship: has_role CHEBI:48318
is_a: CHEBI:35681
is_a: CHEBI:48836
relationship: has_part CHEBI:48885
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:51710
name: cycloalkadienyl group
is_a: CHEBI:33247
is_a: CHEBI:33248

[Term]
id: CHEBI:30663
name: cyclopentadienyl group
synonym: "Cp" EXACT [IUPAC:]
synonym: "cyclopentadienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5-" EXACT [IUPAC:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30664
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" EXACT [ChEBI:]
synonym: "eta(5)-C5H5" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51727
relationship: is_substituent_group_from CHEBI:37519

[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" EXACT [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" EXACT [ChEBI:]
synonym: "cycloocta-2,4,6-trienyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51734
relationship: is_substituent_group_from CHEBI:37891

[Term]
id: CHEBI:51736
name: eta(7)-cycloocta-2,4,6-trienyl group
synonym: "eta(7)-homotropyl" EXACT [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" EXACT [ChEBI:]
synonym: "triphenylmethyl group" EXACT [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" EXACT [SUBMITTER:]
synonym: "C60 moiety" EXACT [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" EXACT [IUPAC:]
synonym: "hydrocarbylidene group" EXACT IUPAC_NAME [IUPAC:]
synonym: "R2C=" EXACT [IUPAC:]
synonym: "grupos hidrocarbilideno" EXACT [IUPAC:]
synonym: "groupe hydrocarbylidene" EXACT [IUPAC:]
relationship: is_substituent_group_from CHEBI:24632
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" EXACT [IUPAC:]
synonym: "grupos alquilideno" EXACT [IUPAC:]
synonym: "alkylidene group" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupo alquilideno" EXACT [IUPAC:]
is_a: CHEBI:33473

[Term]
id: CHEBI:29858
name: isopropylidene group
synonym: "=C(CH3)2" EXACT [ChEBI:]
synonym: "isopropylidene" EXACT [IUPAC:]
synonym: "=CMe2" EXACT [ChEBI:]
synonym: "propan-2-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(CH3)2C=" EXACT [IUPAC:]
synonym: "C3H6" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33333

[Term]
id: CHEBI:29856
name: allenylidene group
synonym: "allenylidene" EXACT [IUPAC:]
synonym: "propa-1,2-dienylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=C=C=CH2" EXACT [IUPAC:]
synonym: "C3H2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33473
relationship: is_substituent_group_from CHEBI:37601

[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" EXACT [ChEBI:]
is_a: CHEBI:33473

[Term]
id: CHEBI:29854
name: ethenylidene group
synonym: "vinylidene" EXACT [IUPAC:]
synonym: "CH2=C=" EXACT [IUPAC:]
synonym: "=C=CH2" EXACT [IUPAC:]
synonym: "ethenylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22321
relationship: is_substituent_group_from CHEBI:18153

[Term]
id: CHEBI:48553
name: allylidene group
alt_id: CHEBI:48084
alt_id: CHEBI:29855
synonym: "CH2=CH-CH=" EXACT [IUPAC:]
synonym: "allylidene" EXACT [IUPAC:]
synonym: "prop-2-en-1-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=CH-CH=CH2" EXACT [IUPAC:]
synonym: "prop-2-enylidene" EXACT [IUPAC:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22321
relationship: is_substituent_group_from CHEBI:16052

[Term]
id: CHEBI:29857
name: benzylidene group
synonym: "=CHPh" EXACT [IUPAC:]
synonym: "benzylidene" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "bicyclo[3.2.0]hepta-2,6-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC2C=CC12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8/c1-2-6-4-5-7(6)3-1/h1-2,4-7H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZWQRDVVVKIYLX-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2422-86-8 "CAS Registry Number"
xref: Beilstein:2037021 "Beilstein Registry Number"
xref: ChemIDplus:2422-86-8 "CAS Registry Number"
is_a: CHEBI:35714
is_a: CHEBI:35428

[Term]
id: CHEBI:38693
name: heptenopho
alt_id: CHEBI:250832
def: "A trialkyl phosphate that has formula C9H12ClO4P." []
synonym: "O,O'-Dimethyl-O-(6-chlorobicyclo(3.2.0)heptadiene-1,5-yl)phosphate" EXACT [ChemIDplus:]
synonym: "Hostaquick" EXACT [ChemIDplus:]
synonym: "Ragadan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBAWQJNHVWMTLU-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23560-59-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:23560-59-0 "CAS Registry Number"
xref: Beilstein:1978448 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37562
is_a: CHEBI:25708
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
is_a: CHEBI:36683
relationship: has_parent_hydride CHEBI:38694

[Term]
id: CHEBI:36403
name: monocyclic olefin
def: "A monocyclic hydrocarbon having any number of double bonds." []
synonym: "monocyclic olefins" EXACT [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
alt_id: CHEBI:116862
def: "A cycloalkene that has formula C6H10." []
synonym: "cyclohexene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zyklohexen" EXACT [ChEBI:]
synonym: "benzenetetrahydride" EXACT [ChemIDplus:]
synonym: "benzene tetrahydride" EXACT [NIST Chemistry WebBook:]
synonym: "3,4,5,6-tetrahydrobenzene" EXACT [ChemIDplus:]
synonym: "cyclohex-1-ene" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,3,4-tetrahydrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "tetrahydrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1-cyclohexene" EXACT [NIST Chemistry WebBook:]
synonym: "C6H10" RELATED FORMULA [ChEBI:]
synonym: "C1CCC=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGCIXCUEYOPUTN-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:906737 "Beilstein Registry Number"
xref: ChemIDplus:110-83-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-83-8 "CAS Registry Number"
xref: Gmelin:1659 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8" RELATED FORMULA [ChemIDplus:]
synonym: "C1CC=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPIQUOYDBNQMRZ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:142-29-0 "CAS Registry Number"
xref: Beilstein:635707 "Beilstein Registry Number"
xref: ChemIDplus:142-29-0 "CAS Registry Number"
is_a: CHEBI:33643

[Term]
id: CHEBI:49154
name: 1,5,5-trimethylcyclopentene
synonym: "1,1,2-Trimethylcyclopenta-2-ene" EXACT [ChemIDplus:]
synonym: "1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H14" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H14/c1-7-5-4-6-8(7,2)3/h5H,4,6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHIIGLSGZTXTBM-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2425375 "Beilstein Registry Number"
xref: ChemIDplus:62184-83-2 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:48695
name: 4-(1-methyleneallyl)-1,5,5-trimethylcyclopentene
synonym: "1,5,5-Trimethyl-4-(1-methylen-allyl)-cyclopenten" EXACT [Patent:]
synonym: "4-(buta-1,3-dien-2-yl)-1,5,5-trimethylcyclopentene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H18" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(C(=C)C=C)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18/c1-6-9(2)11-8-7-10(3)12(11,4)5/h6-7,11H,1-2,8H2,3-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJKUGGUMXIPHOW-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
relationship: has_parent_hydride CHEBI:39478
relationship: has_parent_hydride CHEBI:49155

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRNBAOJKZYTEEY-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Patent:EP1849759 "Patent"
is_a: CHEBI:37948
relationship: has_parent_hydride CHEBI:49155

[Term]
id: CHEBI:51205
name: cyclopropene
def: "A cyclopropene that has formula C3H4." []
synonym: "cyclopropene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-cyclopropene" EXACT [NIST Chemistry WebBook:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
synonym: "C1C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4/c1-2-3-1/h1-2H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOXWYYGXTJLWHA-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:259375 "Gmelin Registry Number"
xref: Beilstein:2035867 "Beilstein Registry Number"
xref: ChemIDplus:2781-85-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:2781-85-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "C1CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6/c1-2-4-3-1/h1-2H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFBGXYDUODCMNS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:822-35-5 "CAS Registry Number"
xref: Gmelin:100508 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:822-35-5 "CAS Registry Number"
xref: Beilstein:635681 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "HCp" EXACT [IUPAC:]
synonym: "1,3-cyclopentadiene" EXACT [NIST Chemistry WebBook:]
synonym: "cyclopentadiene" EXACT [ChemIDplus:]
synonym: "pentole" EXACT [ChemIDplus:]
synonym: "C5H6" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSWFCLXCOIISFI-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:542-92-7 "CAS Registry Number"
xref: ChemIDplus:542-92-7 "CAS Registry Number"
xref: Gmelin:1311 "Gmelin Registry Number"
xref: Beilstein:471171 "Beilstein Registry Number"
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)(-)" EXACT [IUPAC:]
synonym: "cyclopentadienide anion" EXACT [NIST Chemistry WebBook:]
synonym: "cyclopentadienide" EXACT [IUPAC:]
synonym: "Cp(-)" EXACT [ChEBI:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
synonym: "c1cc[cH-]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SINKOGOPEQSHQD-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3587332 "Beilstein Registry Number"
xref: Gmelin:81759 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12127-83-2 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:30664
is_a: CHEBI:33847

[Term]
id: CHEBI:36771
name: cyclopentadienylium
synonym: "cyclopenta-2,4-dienylium" EXACT [IUPAC:]
synonym: "cyclopentadienylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5" RELATED FORMULA [ChEBI:]
synonym: "[CH+]1C=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5/c1-2-4-5-3-1/h1-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOYNOJWTOMQQAS-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4124841 "Beilstein Registry Number"
xref: Gmelin:1149693 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:30664

[Term]
id: CHEBI:37613
name: cyclohexadiene
synonym: "cyclohexadiene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrobenzene" EXACT [ChEBI:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:29797-09-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
synonym: "C1CC=C=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1,5H,2,4,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMGSDTSOSIPXTN-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2408460 "Beilstein Registry Number"
is_a: CHEBI:37613

[Term]
id: CHEBI:37610
name: cyclohexa-1,3-diene
def: "A cyclohexadiene that has formula C6H8." []
synonym: "1,2-dihydrobenzene" EXACT [ChEBI:]
synonym: "1,3-cyclohexadiene" EXACT [NIST Chemistry WebBook:]
synonym: "cyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
synonym: "C1CC=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGNZXYYWBUKAII-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:506024 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:592-57-4 "CAS Registry Number"
xref: ChemIDplus:592-57-4 "CAS Registry Number"
xref: Gmelin:1657 "Gmelin Registry Number"
is_a: CHEBI:37613

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=REPDFJGEZLAWCC-RITPCOANBP" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0484 "UM-BBD compID"
relationship: has_parent_hydride CHEBI:37610
relationship: has_functional_parent CHEBI:16190
is_a: CHEBI:36683

[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" EXACT [ChEBI:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C=CC=CC1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3233703 "Beilstein Registry Number"
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:12799
alt_id: CHEBI:10457
alt_id: CHEBI:12788
alt_id: CHEBI:23264
def: "A cyclohexa-3,5-diene-1,2-diol that has formula C6H8O2." []
synonym: "cis-cyclohexa-3,5-diene-1,2-diol" EXACT [UniProt:]
synonym: "cis-1,2-dihydrobenzene-1,2-diol" EXACT [UniProt:]
synonym: "rel-(1R,2S)-cyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-Dihydrobenzene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "cis-Benzeneglycol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-OLQVQODUBV" EXACT InChIKey [ChEBI:]
xref: Gmelin:200913 "Gmelin Registry Number"
xref: KEGG COMPOUND:C04091 "KEGG COMPOUND"
xref: UM-BBD:c0143 "UM-BBD compID"
xref: Beilstein:2205169 "Beilstein Registry Number"
xref: ChemIDplus:17793-95-2 "CAS Registry Number"
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" EXACT [UM-BBD:]
synonym: "C6H7ClO2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(Cl)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEKJBAXHIQWXBY-RITPCOANBU" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0138 "UM-BBD compID"
xref: Beilstein:7073833 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16190
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" EXACT [IUPAC:]
synonym: "3,6-Dichloro-cis-1,2-dihydroxycyclohexa-3,5-diene" EXACT [KEGG COMPOUND:]
synonym: "C6H6Cl2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@@H](O)C(Cl)=CC=C1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H/t5-,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPONHQROCKGAME-OLQVQODUBO" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0592 "UM-BBD compID"
xref: KEGG COMPOUND:C07093 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16190
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" EXACT [UniProt:]
synonym: "C6H8O2" RELATED FORMULA [ChEBI:]
xref: Beilstein:3195290 "Beilstein Registry Number"
xref: Gmelin:1866786 "Gmelin Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C6H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1C=CC=C[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-PHDIDXHHBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1928465 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04221 "KEGG COMPOUND"
xref: Beilstein:4658201 "Beilstein Registry Number"
is_a: CHEBI:16740
relationship: is_enantiomer_of CHEBI:12855

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDRSQRPHLBEPTP-WDSKDSINBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2324500 "Beilstein Registry Number"
xref: Beilstein:4658202 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:10702
is_a: CHEBI:16740

[Term]
id: CHEBI:37611
name: cyclohexa-1,4-diene
def: "A cyclohexadiene that has formula C6H8." []
synonym: "1,4-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "1,4-dihydrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "cyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CCC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVJHQYIOXKWHFD-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1656 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:628-41-1 "CAS Registry Number"
xref: ChemIDplus:628-41-1 "CAS Registry Number"
xref: Beilstein:1900733 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKAJKOBDBFGGIU-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06597 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-3,6H/t3-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKAJKOBDBFGGIU-AWFVSMACBA" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0522 "UM-BBD compID"
is_a: CHEBI:513

[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" EXACT [ChEBI:]
synonym: "cycloheptatriene" RELATED [ChemIDplus:]
synonym: "Cycloheptatrien" EXACT [ChEBI:]
synonym: "tropilidine" EXACT [ChemIDplus:]
synonym: "1,3,5-cycloheptatriene" EXACT [NIST Chemistry WebBook:]
synonym: "Tropyliden" EXACT [ChEBI:]
synonym: "tropilidene" EXACT [ChemIDplus:]
synonym: "1H-[7]annulene" EXACT [IUPAC:]
synonym: "cyclohepta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHVJITGCYZJHLR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:544-25-2 "CAS Registry Number"
xref: Gmelin:1943 "Gmelin Registry Number"
xref: Beilstein:506066 "Beilstein Registry Number"
xref: ChemIDplus:544-25-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "cyc-C7H7(+)" EXACT [NIST Chemistry WebBook:]
synonym: "cycloheptatrienylium" EXACT [ChEBI:]
synonym: "cyclohepta-2,4,6-trienylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
synonym: "c1ccc[cH+]cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7/c1-2-4-6-7-5-3-1/h1-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJOSABWCUVCSTQ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:26811-28-9 "CAS Registry Number"
xref: Gmelin:277841 "Gmelin Registry Number"
xref: Beilstein:1902352 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C8H10" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "C1C=CCC=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-4,7-8H,5-6H2/b3-1-,4-2-,8-7-" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHNSMWDERKGLJK-DKPWQKSPBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1848165 "Beilstein Registry Number"
xref: ChemIDplus:3725-30-2 "CAS Registry Number"
xref: Gmelin:260126 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:3725-30-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "cycloocta-1,3,5-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10" RELATED FORMULA [ChEBI:]
synonym: "C1CC=CC=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10/c1-2-4-6-8-7-5-3-1/h1-6H,7-8H2/b2-1-,5-3-,6-4-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICPMUWPXCAVOOQ-XCADPSHZBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1871-52-9 "CAS Registry Number"
xref: Beilstein:1901036 "Beilstein Registry Number"
xref: Gmelin:260127 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1871-52-9 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "olefin" RELATED [ChEBI:]
synonym: "C2H2R2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01372 "KEGG COMPOUND"
is_a: CHEBI:33645

[Term]
id: CHEBI:18153
name: ethene
alt_id: CHEBI:24000
alt_id: CHEBI:14230
alt_id: CHEBI:290956
alt_id: CHEBI:4899
def: "An alkene that has formula C2H4." []
synonym: "Aethylen" EXACT [ChEBI:]
synonym: "ethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH2=CH2" EXACT [IUPAC:]
synonym: "H2C=CH2" EXACT [ChEBI:]
synonym: "Aethen" EXACT [ChEBI:]
synonym: "ethylene" RELATED [UniProt:]
synonym: "Ethylene" EXACT [KEGG COMPOUND:]
synonym: "C2H4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4/c1-2/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGGSQFUCUMXWEO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:214 "Gmelin Registry Number"
xref: Beilstein:1730731 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:74-85-1 "CAS Registry Number"
xref: ChemIDplus:74-85-1 "CAS Registry Number"
xref: UM-BBD:c0359 "UM-BBD compID"
xref: KEGG COMPOUND:C06547 "KEGG COMPOUND"
xref: KEGG COMPOUND:74-85-1 "CAS Registry Number"
is_a: CHEBI:32878
relationship: has_role CHEBI:26158

[Term]
id: CHEBI:46880
name: ethene-1,2-diyl group
synonym: "vinylene" RELATED [ChEBI:]
synonym: "-CH=CH-" EXACT [IUPAC:]
synonym: "ethene-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:18153
is_a: CHEBI:24433

[Term]
id: CHEBI:16052
name: propene
alt_id: CHEBI:8486
alt_id: CHEBI:290877
alt_id: CHEBI:14906
alt_id: CHEBI:26309
def: "An alkene that has formula C3H6." []
synonym: "methylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "propylene" EXACT [NIST Chemistry WebBook:]
synonym: "CH2=CH-CH3" EXACT [IUPAC:]
synonym: "1-propene" EXACT [NIST Chemistry WebBook:]
synonym: "methylethene" EXACT [NIST Chemistry WebBook:]
synonym: "1-propylene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6/c1-3-2/h3H,1H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQONPFPTGQHPMA-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:115-07-1 "CAS Registry Number"
xref: Beilstein:1696878 "Beilstein Registry Number"
xref: Gmelin:852 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11505 "KEGG COMPOUND"
xref: ChemIDplus:115-07-1 "CAS Registry Number"
xref: UM-BBD:c0067 "UM-BBD compID"
is_a: CHEBI:32878
relationship: has_role CHEBI:35703

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSNQNPCNYIJJHT-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:8330440 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cis-9-octadecene" EXACT [NIST Chemistry WebBook:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSNQNPCNYIJJHT-ZCXUNETKBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721559 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1779-13-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "trans-9-octadecene" EXACT [NIST Chemistry WebBook:]
synonym: "(9E)-octadec-9-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(9E)-9-octadecene" EXACT [NIST Chemistry WebBook:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C\\CCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSNQNPCNYIJJHT-ISLYRVAYBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1721558 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7206-25-9 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "alpha-octadecylene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-octadecene" EXACT [NIST Chemistry WebBook:]
synonym: "octadecene-1" EXACT [NIST Chemistry WebBook:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCCMONHAUSKTEQ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1761067 "Beilstein Registry Number"
xref: Gmelin:263388 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:112-88-9 "CAS Registry Number"
xref: ChemIDplus:112-88-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(7E)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-7-octadecene" EXACT [NIST Chemistry WebBook:]
synonym: "(E)-octadec-7-ene" EXACT [ChEBI:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C\\CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBDYOHYDAONYJK-FYWRMAATBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1722660 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7206-23-7 "CAS Registry Number"
xref: Beilstein:1758522 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cis-7-octadecene" EXACT [ChEBI:]
synonym: "(Z)-octadec-7-ene" EXACT [ChEBI:]
synonym: "(7Z)-octadec-7-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H36" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCC\\C=C/CCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBDYOHYDAONYJK-SQFISAMPBN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7206-35-1 "CAS Registry Number"
xref: Beilstein:1722659 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUQIWULJSBTNPX-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37606

[Term]
id: CHEBI:46709
name: octene
synonym: "octene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Okten" EXACT [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" EXACT [ChemIDplus:]
synonym: "alpha-octene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-octylene" EXACT [NIST Chemistry WebBook:]
synonym: "n-1-octene" EXACT [NIST Chemistry WebBook:]
synonym: "1-caprylene" EXACT [ChemIDplus:]
synonym: "1-C8H16" EXACT [NIST Chemistry WebBook:]
synonym: "oct-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "caprylene" EXACT [ChemIDplus:]
synonym: "C8H16" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWKAKUADMBZCLK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111-66-0 "CAS Registry Number"
xref: Gmelin:2825 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:111-66-0 "CAS Registry Number"
xref: Beilstein:1734497 "Beilstein Registry Number"
is_a: CHEBI:46709

[Term]
id: CHEBI:34118
name: oct-1-en-3-ol
synonym: "1-Octen-3-ol" EXACT [KEGG COMPOUND:]
synonym: "octene-1-ol-3" EXACT [NIST Chemistry WebBook:]
synonym: "vinyl hexanol" EXACT [NIST Chemistry WebBook:]
synonym: "1-vinylhexanol" EXACT [ChemIDplus:]
synonym: "mushroom alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "vinyl amyl carbinol" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxy-1-octene" EXACT [NIST Chemistry WebBook:]
synonym: "oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCC(O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSMOENVRRABVKN-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1744110 "Beilstein Registry Number"
xref: Beilstein:1720733 "Beilstein Registry Number"
xref: KEGG COMPOUND:3391-86-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:3391-86-4 "CAS Registry Number"
xref: KEGG COMPOUND:C14272 "KEGG COMPOUND"
xref: Gmelin:648361 "Gmelin Registry Number"
xref: ChemIDplus:3391-86-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:46708

[Term]
id: CHEBI:39932
name: (R)-oct-1-en-3-ol
def: "An oct-1-en-3-ol that has formula C8H16O." []
synonym: "(3R)-oct-1-en-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-OCTEN-3-OL" EXACT [MSDchem:]
synonym: "C8H16O" RELATED FORMULA [ChEBI:]
synonym: "CCCCC[C@@H](O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSMOENVRRABVKN-QMMMGPOBBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720732 "Beilstein Registry Number"
xref: MSDchem:3OL "MSDchem"
xref: Beilstein:4654096 "Beilstein Registry Number"
is_a: CHEBI:34118
relationship: is_enantiomer_of CHEBI:46735

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSMOENVRRABVKN-MRVPVSSYBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1720731 "Beilstein Registry Number"
is_a: CHEBI:34118
relationship: is_enantiomer_of CHEBI:39932

[Term]
id: CHEBI:48361
name: butene
synonym: "butene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butylen" EXACT [ChEBI:]
synonym: "butene" EXACT [ChEBI:]
synonym: "Buten" EXACT [ChEBI:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
is_a: CHEBI:32878

[Term]
id: CHEBI:48362
name: but-1-ene
alt_id: CHEBI:290876
def: "A butene that has formula C4H8." []
synonym: "but-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butene" EXACT [ChemIDplus:]
synonym: "ethylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-butene" EXACT [NIST Chemistry WebBook:]
synonym: "1-butylene" EXACT [ChemIDplus:]
synonym: "butene-1" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-butylene" EXACT [NIST Chemistry WebBook:]
synonym: "1-C4H8" EXACT [NIST Chemistry WebBook:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "CCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXNZUUAINFGPBY-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:106-98-9 "CAS Registry Number"
xref: Beilstein:1098262 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:106-98-9 "CAS Registry Number"
xref: Gmelin:25205 "Gmelin Registry Number"
is_a: CHEBI:48361

[Term]
id: CHEBI:48363
name: but-2-ene
def: "A butene that has formula C4H8." []
synonym: "pseudobutylene" EXACT [ChemIDplus:]
synonym: "butene-2" EXACT [ChemIDplus:]
synonym: "2-Buten" EXACT [ChEBI:]
synonym: "beta-butylene" EXACT [NIST Chemistry WebBook:]
synonym: "but-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-butene" EXACT [NIST Chemistry WebBook:]
synonym: "2-butene" EXACT [ChemIDplus:]
synonym: "CH3CH=CHCH3" EXACT [NIST Chemistry WebBook:]
synonym: "butylene-2" EXACT [ChemIDplus:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(C)=C([H])C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAQRGUVFOMOMEM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:25196 "Gmelin Registry Number"
xref: ChemIDplus:107-01-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-01-7 "CAS Registry Number"
xref: Beilstein:1718755 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "2-trans-butene" EXACT [ChemIDplus:]
synonym: "low-boiling butene-2" EXACT [ChemIDplus:]
synonym: "(E)-2-C4H8" EXACT [NIST Chemistry WebBook:]
synonym: "trans-butene" EXACT [NIST Chemistry WebBook:]
synonym: "trans-2-butene" EXACT [ChemIDplus:]
synonym: "(2E)-2-butene" EXACT [NIST Chemistry WebBook:]
synonym: "trans-1,2-dimethylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "(2E)-but-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-but-2-ene" EXACT [ChemIDplus:]
synonym: "beta-trans-butylene" EXACT [ChemIDplus:]
synonym: "trans-But-2-en" EXACT [ChEBI:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C(\\[H])C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAQRGUVFOMOMEM-ONEGZZNKBD" EXACT InChIKey [ChEBI:]
xref: Gmelin:1141 "Gmelin Registry Number"
xref: Beilstein:1718756 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:624-64-6 "CAS Registry Number"
xref: ChemIDplus:624-64-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "beta-cis-butylene" EXACT [ChemIDplus:]
synonym: "cis-butene" EXACT [NIST Chemistry WebBook:]
synonym: "high-boiling butene-2" EXACT [ChemIDplus:]
synonym: "(2Z)-but-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-1,2-dimethylethylene" EXACT [NIST Chemistry WebBook:]
synonym: "(2Z)-2-butene" EXACT [NIST Chemistry WebBook:]
synonym: "cis-butylene" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-2-butene" EXACT [NIST Chemistry WebBook:]
synonym: "(Z)-2-C4H8" EXACT [NIST Chemistry WebBook:]
synonym: "cis-But-2-en" EXACT [ChEBI:]
synonym: "(Z)-but-2-ene" EXACT [ChemIDplus:]
synonym: "C4H8" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=C(/[H])C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAQRGUVFOMOMEM-ARJAWSKDBO" EXACT InChIKey [ChEBI:]
xref: Gmelin:1140 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:590-18-1 "CAS Registry Number"
xref: Beilstein:1361341 "Beilstein Registry Number"
xref: ChemIDplus:590-18-1 "CAS Registry Number"
is_a: CHEBI:48363

[Term]
id: CHEBI:52286
name: norbornene
def: "A bridged compound that has formula C7H10." []
synonym: "(1R,4S)-bicyclo[2.2.1]hept-2-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Norbornylene" EXACT [ChemIDplus:]
synonym: "norbornylene" EXACT [SUBMITTER:]
synonym: "norcamphene" EXACT [SUBMITTER:]
synonym: "3,6-Endomethylenecyclohexene" EXACT [ChemIDplus:]
synonym: "Bicyclo(2.2.1)heptene" EXACT [ChemIDplus:]
synonym: "Norfenchene" EXACT [ChemIDplus:]
synonym: "C7H10" RELATED FORMULA [ChEBI:]
synonym: "C1C[C@@H]2C[C@H]1C=C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFNLZVQOOSMTJK-KNVOCYPGBD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:498-66-8 "CAS Registry Number"
xref: ChemIDplus:498-66-8 "CAS Registry Number"
xref: Beilstein:2037365 "Beilstein Registry Number"
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:39479
name: butadiene
synonym: "butadiene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butadien" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Butadien" EXACT [ChEBI:]
synonym: "divinyl" EXACT [NIST Chemistry WebBook:]
synonym: "Buta-1,3-dien" EXACT [ChEBI:]
synonym: "vinylethylene" EXACT [ChemIDplus:]
synonym: "CH2=CH-CH=CH2" EXACT [IUPAC:]
synonym: "buta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "bivinyl" EXACT [ChemIDplus:]
synonym: "1,3-butadiene" EXACT [ChemIDplus:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "C=CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAKZBPTYRLMSJV-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-99-0 "CAS Registry Number"
xref: Gmelin:25198 "Gmelin Registry Number"
xref: Beilstein:605258 "Beilstein Registry Number"
xref: ChemIDplus:106-99-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "methylallene" EXACT [ChemIDplus:]
synonym: "Buta-1,2-dien" EXACT [ChEBI:]
synonym: "buta-1,2-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-butadiene" EXACT [NIST Chemistry WebBook:]
synonym: "1-methylallene" EXACT [ChemIDplus:]
synonym: "1,2-Butadien" EXACT [ChEBI:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "CC=C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNRMTGGDHLBXQZ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1144 "Gmelin Registry Number"
xref: ChemIDplus:590-19-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:590-19-2 "CAS Registry Number"
xref: Beilstein:1730808 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,1'-buta-1,3-diene-1,4-diyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Diphenylerythrene" EXACT [ChemIDplus:]
synonym: "Bistyryl" EXACT [ChemIDplus:]
synonym: "C16H14" RELATED FORMULA [ChemIDplus:]
synonym: "[H]C(C([H])=C([H])c1ccccc1)=C([H])c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFLKFZNIIQFQBS-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:886-65-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:886-65-7 "CAS Registry Number"
is_a: CHEBI:33646
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "1,6-Diphenyl-1,3,5-hexatriene" EXACT [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: "C(=C/C=C/c1ccccc1)\\C=C\\c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOBLSBAZCVBABY-WPWUJOAOBI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1720-32-7 "CAS Registry Number"
xref: ChemIDplus:1720-32-7 "CAS Registry Number"
is_a: CHEBI:33647
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=GATCEMOYCMSXRC-BSEOOTKBBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:9499933 "Beilstein Registry Number"
is_a: CHEBI:37835

[Term]
id: CHEBI:22612
name: arachidonyl group
synonym: "arachidonyl" EXACT [ChEBI:]
synonym: "(all-Z)-eicosa-5,8,11,14-tetraenyl" EXACT [ChEBI:]
synonym: "(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H33" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:37834
is_a: CHEBI:24433

[Term]
id: CHEBI:48088
name: butenyne
def: "An acyclic acetylene that has formula C4H4." []
synonym: "3-buten-1-yne" EXACT [ChemIDplus:]
synonym: "vinyl acetylene" EXACT [ChemIDplus:]
synonym: "1-buten-3-yne" EXACT [IUPAC:]
synonym: "monovinylacetylene" EXACT [ChemIDplus:]
synonym: "vinylacetylene" EXACT [ChemIDplus:]
synonym: "but-1-en-3-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butenyne" EXACT [ChemIDplus:]
synonym: "C4H4" RELATED FORMULA [ChEBI:]
synonym: "C=CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4/c1-3-4-2/h1,4H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFYPICNXBKQZGB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:689-97-4 "CAS Registry Number"
xref: Beilstein:1071193 "Beilstein Registry Number"
is_a: CHEBI:33650
is_a: CHEBI:33645

[Term]
id: CHEBI:48121
name: polyene
def: "An olefin that contains more than one carbon-carbon double bond." []
synonym: "polyenes" EXACT [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" EXACT [ChEBI:]
relationship: has_role CHEBI:22582
is_a: CHEBI:48121

[Term]
id: CHEBI:25615
name: nystanin
is_a: CHEBI:26177

[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" EXACT [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
alt_id: CHEBI:291331
def: "An alkyne that has formula C2H2." []
synonym: "[CH(CH)]" EXACT [MolBase:]
synonym: "Narcylen" EXACT [ChemIDplus:]
synonym: "C2H2" EXACT [NIST Chemistry WebBook:]
synonym: "ethyne" RELATED [ChEBI:]
synonym: "Ethin" EXACT [ChEBI:]
synonym: "acetylene" EXACT [IUPAC:]
synonym: "HC#CH" EXACT [ChEBI:]
synonym: "Acetylen" EXACT [ChemIDplus:]
synonym: "Azetylen" EXACT [ChEBI:]
synonym: "ethyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "vinylene" RELATED [NIST Chemistry WebBook:]
synonym: "CH#CH" EXACT [IUPAC:]
synonym: "HCCH" EXACT [ChEBI:]
synonym: "Ethyne" EXACT [KEGG COMPOUND:]
synonym: "Acetylene" EXACT [KEGG COMPOUND:]
synonym: "C2H2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2/c1-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSFWRNGVRCDJHI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: MolBase:936 "MolBase"
xref: ChemIDplus:74-86-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:74-86-2 "CAS Registry Number"
xref: Beilstein:906677 "Beilstein Registry Number"
xref: Gmelin:210 "Gmelin Registry Number"
xref: ChEBI:c0526 "UM-BBD compID"
xref: KEGG COMPOUND:C01548 "KEGG COMPOUND"
xref: KEGG COMPOUND:74-86-2 "CAS Registry Number"
is_a: CHEBI:22339

[Term]
id: CHEBI:461155
name: 5-[4-(dimethylamino)phenyl]-6-[(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine
alt_id: CHEBI:40297
is_a: CHEBI:38338
is_a: CHEBI:38207
is_a: CHEBI:38785
is_a: CHEBI:22339

[Term]
id: CHEBI:48086
name: propyne
alt_id: CHEBI:291536
def: "An alkyne that has formula C3H4." []
synonym: "1-propyne" EXACT [ChemIDplus:]
synonym: "propine" EXACT [ChemIDplus:]
synonym: "prop-1-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl acetylene" EXACT [ChemIDplus:]
synonym: "methylacetylene" EXACT [ChemIDplus:]
synonym: "allylene" EXACT [ChemIDplus:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
synonym: "CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4/c1-3-2/h1H,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWWATHDPGQKSAR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:74-99-7 "CAS Registry Number"
xref: Beilstein:878138 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:74-99-7 "CAS Registry Number"
is_a: CHEBI:22339

[Term]
id: CHEBI:48087
name: but-1-yne
def: "An alkyne that has formula C4H6." []
synonym: "ethylacetylene" EXACT [ChemIDplus:]
synonym: "but-1-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butyne" EXACT [ChemIDplus:]
synonym: "ethyl acetylene" EXACT [ChemIDplus:]
synonym: "C4H6" RELATED FORMULA [ChEBI:]
synonym: "CCC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6/c1-3-4-2/h1H,4H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDKYADYSIPSCCQ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1304439 "Beilstein Registry Number"
xref: ChemIDplus:107-00-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-00-6 "CAS Registry Number"
is_a: CHEBI:22339

[Term]
id: CHEBI:51579
name: biphenylacetylene
alt_id: CHEBI:477605
def: "An arylacetylene that has formula C14H10." []
synonym: "1,1'-ethyne-1,2-diyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tolan" EXACT [ChemIDplus:]
synonym: "Tolane" EXACT [ChemIDplus:]
synonym: "1,2-Diphenylacetylene" EXACT [ChemIDplus:]
synonym: "Diphenylethyne" EXACT [ChemIDplus:]
synonym: "C14H10" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc(cc1)C#Cc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRXXLCKWQFKACW-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:501-65-5 "CAS Registry Number"
xref: Beilstein:606478 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:501-65-5 "CAS Registry Number"
is_a: CHEBI:22339
relationship: has_role CHEBI:51217
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" EXACT [NIST Chemistry WebBook:]
synonym: "Biacetylene" EXACT [NIST Chemistry WebBook:]
synonym: "buta-1,3-diyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diacetylene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Butadiyne" EXACT [ChemIDplus:]
synonym: "Biethynyl" EXACT [NIST Chemistry WebBook:]
synonym: "HC#CC#CH" EXACT [NIST Chemistry WebBook:]
synonym: "C4H2" RELATED FORMULA [ChemIDplus:]
synonym: "C#CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H2/c1-3-4-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLCSWKVOHICRDD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:460-12-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:460-12-8 "CAS Registry Number"
xref: Beilstein:1236317 "Beilstein Registry Number"
is_a: CHEBI:33651

[Term]
id: CHEBI:37821
name: hexa-1,5-diyne
def: "An alkadiyne that has formula C6H6." []
synonym: "Dipropargyl" EXACT [ChemIDplus:]
synonym: "1,5-Hexadiyne" EXACT [ChemIDplus:]
synonym: "HC#CCH2CH2C#CH" EXACT [NIST Chemistry WebBook:]
synonym: "Bipropargyl" EXACT [ChemIDplus:]
synonym: "hexa-1,5-diyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6" RELATED FORMULA [ChemIDplus:]
synonym: "C#CCCC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFIBSNDOVCWPBL-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:628-16-0 "CAS Registry Number"
xref: Beilstein:505961 "Beilstein Registry Number"
xref: ChemIDplus:628-16-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C12H18" RELATED FORMULA [ChEBI:]
synonym: "CC#CCCCCCCC#CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18/c1-3-5-7-9-11-12-10-8-6-4-2/h7-12H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNMHMGNWEVHOCK-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:31699-38-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:31699-38-4 "CAS Registry Number"
is_a: CHEBI:33651

[Term]
id: CHEBI:37823
name: deca-1,9-diyne
def: "An alkadiyne that has formula C10H14." []
synonym: "1,9-Decadiyne" EXACT [ChemIDplus:]
synonym: "deca-1,9-diyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H14" RELATED FORMULA [ChemIDplus:]
synonym: "C#CCCCCCCC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-3-5-7-9-10-8-6-4-2/h1-2H,5-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILVDYAGPHFWNQI-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1734594 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1720-38-3 "CAS Registry Number"
xref: ChemIDplus:1720-38-3 "CAS Registry Number"
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: "1,4-diphenyl-1,3-butadiyne" EXACT [ChemIDplus:]
synonym: "diphenyl-1,3-butadiyne" EXACT [NIST Chemistry WebBook:]
synonym: "diphenylbutadiyne" EXACT [NIST Chemistry WebBook:]
synonym: "(4-phenyl-1,3-butadiynyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "diphenyldiacetylene" EXACT [NIST Chemistry WebBook:]
synonym: "C16H10" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1ccc(cc1)C#CC#Cc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H10/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-6,9-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMQFJYLWNWIYKQ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:886-66-8 "CAS Registry Number"
xref: ChemIDplus:886-66-8 "CAS Registry Number"
xref: Beilstein:1910105 "Beilstein Registry Number"
is_a: CHEBI:33651
relationship: has_role CHEBI:51217

[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" EXACT [IUPAC:]
synonym: "hexa-1,3,5-triyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "HC#CC#CC#CH" EXACT [NIST Chemistry WebBook:]
synonym: "Triacetylene" EXACT [KEGG COMPOUND:]
synonym: "1,3,5-Hexatriyne" EXACT [KEGG COMPOUND:]
synonym: "C6H2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C#CC#CC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2/c1-3-5-6-4-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZHROOGPARRVHS-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3161-99-7 "CAS Registry Number"
xref: KEGG COMPOUND:3161-99-7 "CAS Registry Number"
xref: Beilstein:1731000 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08463 "KEGG COMPOUND"
xref: Gmelin:277863 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12/c1-2-4-6-8-7-5-3-1/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPWOOKQUDFIEIX-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1781-78-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:1781-78-8 "CAS Registry Number"
xref: Beilstein:1209275 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H14/c1-2-4-6-8-9-7-5-3-1/h1-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXUICIMSUQBFMI-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:6573-52-0 "CAS Registry Number"
xref: Beilstein:1920441 "Beilstein Registry Number"
xref: ChemIDplus:6573-52-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-2-4-6-8-10-9-7-5-3-1/h1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGMJEAAFHCTKBY-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3022-41-1 "CAS Registry Number"
xref: Beilstein:2203338 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3022-41-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H18/c1-2-4-6-8-10-11-9-7-5-3-1/h1-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJIYBBSKJDMKBC-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:702-32-9 "CAS Registry Number"
xref: Beilstein:2346592 "Beilstein Registry Number"
xref: ChemIDplus:702-32-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H20/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYDOJAHKOHCERE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1129-90-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:1129-90-4 "CAS Registry Number"
xref: Beilstein:1850994 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "aryl acetylenes" EXACT [ChEBI:]
synonym: "arylacetylenes" EXACT [ChEBI:]
synonym: "aryl acetylene" EXACT [ChEBI:]
synonym: "aryl-acetylene" EXACT [ChEBI:]
is_a: CHEBI:33644

[Term]
id: CHEBI:33663
name: cyclic hydrocarbon
synonym: "cyclic hydrocarbons" EXACT [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" EXACT [IUPAC:]
is_a: CHEBI:33663
is_a: CHEBI:33659

[Term]
id: CHEBI:33847
name: monocyclic arene
def: "A monocyclic aromatic hydrocarbon." []
synonym: "monocyclic arenes" EXACT [ChEBI:]
is_a: CHEBI:33658

[Term]
id: CHEBI:33842
name: aromatic annulene
synonym: "aromatic annulenes" EXACT [ChEBI:]
is_a: CHEBI:33662
is_a: CHEBI:33847

[Term]
id: CHEBI:16716
name: benzene
alt_id: CHEBI:13876
alt_id: CHEBI:3025
alt_id: CHEBI:116832
alt_id: CHEBI:22703
alt_id: CHEBI:41187
def: "A six-carbon aromatic compound in which each carbon atom donates one of its two 2p electrons into a delocalised pi system." []
synonym: "phenyl hydride" EXACT [UM-BBD:]
synonym: "benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzol" EXACT [ChemIDplus:]
synonym: "[6]annulene" EXACT [NIST Chemistry WebBook:]
synonym: "Benzine" EXACT [UM-BBD:]
synonym: "Benzen" EXACT [IUPAC:]
synonym: "benzole" EXACT [NIST Chemistry WebBook:]
synonym: "cyclohexatriene" EXACT [UM-BBD:]
synonym: "benzene" EXACT [ChEBI:]
synonym: "benzene" EXACT [UniProt:]
synonym: "Benzene" EXACT [KEGG COMPOUND:]
synonym: "BENZENE" EXACT [MSDchem:]
synonym: "C6H6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHOVQNZJYSORNB-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:969212 "Beilstein Registry Number"
xref: Gmelin:1671 "Gmelin Registry Number"
xref: ChemIDplus:71-43-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:71-43-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01407 "KEGG COMPOUND"
xref: KEGG COMPOUND:71-43-2 "CAS Registry Number"
xref: UM-BBD:c0142 "UM-BBD compID"
xref: MSDchem:BNZ "MSDchem"
is_a: CHEBI:33842
relationship: has_role CHEBI:48355
is_a: CHEBI:22712

[Term]
id: CHEBI:35496
name: fluorobenzene
synonym: "fluorobenzenes" EXACT [ChEBI:]
is_a: CHEBI:37143
relationship: has_parent_hydride CHEBI:16716

[Term]
id: CHEBI:5115
name: monofluorobenzene
alt_id: CHEBI:116638
def: "A fluorobenzene that has formula C6H5F." []
synonym: "monofluorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Fluorobenzene" EXACT [KEGG COMPOUND:]
synonym: "phenyl fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "Fluorbenzol" EXACT [ChEBI:]
synonym: "fluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5F" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Fc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5F/c7-6-4-2-1-3-5-6/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYLWMHQQBFSUBP-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:462-06-6 "CAS Registry Number"
xref: Gmelin:49856 "Gmelin Registry Number"
xref: Beilstein:1236623 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11272 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:462-06-6 "CAS Registry Number"
xref: KEGG COMPOUND:462-06-6 "CAS Registry Number"
is_a: CHEBI:35496

[Term]
id: CHEBI:31618
name: fludiazepam
alt_id: CHEBI:111763
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" EXACT [NIST Chemistry WebBook:]
synonym: "fludiazepam" EXACT [ChemIDplus:]
synonym: "Erispan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROYOYTLGDLIGBX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3900-31-0 "CAS Registry Number"
xref: KEGG DRUG:D01354 "KEGG DRUG"
xref: Patent:US3051701 "Patent"
xref: Patent:DE1136709 "Patent"
xref: ChemIDplus:3900-31-0 "CAS Registry Number"
xref: Beilstein:686115 "Beilstein Registry Number"
is_a: CHEBI:35500
is_a: CHEBI:36683
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:5115
relationship: has_functional_parent CHEBI:49575
relationship: has_role CHEBI:35474

[Term]
id: CHEBI:49603
name: lapatinib
alt_id: CHEBI:38636
alt_id: CHEBI:114805
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" EXACT [ChemIDplus:]
synonym: "GW 572016" EXACT [ChemIDplus:]
synonym: "Tykerb" EXACT [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" EXACT [MSDchem:]
synonym: "C29H26ClFN4O4S" RELATED FORMULA [ChemIDplus:]
synonym: "CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCFGMOOMADDAQU-CSKMVECVCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:10502247 "Beilstein Registry Number"
xref: ChemIDplus:231277-92-2 "CAS Registry Number"
xref: MSDchem:FMM "MSDchem"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:38637
is_a: CHEBI:37143
is_a: CHEBI:36683
relationship: has_functional_parent CHEBI:5115
is_a: CHEBI:38530
is_a: CHEBI:24129

[Term]
id: CHEBI:7936
name: paroxetine
alt_id: CHEBI:106643
def: "A benzodioxole that has formula C19H20FNO3." []
synonym: "(-)-(3S,4R)-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)piperidine" EXACT [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" EXACT [ChemIDplus:]
synonym: "C19H20FNO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CCNC[C@H]1COc1ccc2OCOc2c1)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHOUBRCZNHFOSL-YOEHRIQHBL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:61869-08-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07415 "KEGG COMPOUND"
xref: KEGG DRUG:D02362 "KEGG DRUG"
xref: ChemIDplus:61869-08-7 "CAS Registry Number"
xref: Beilstein:7467879 "Beilstein Registry Number"
is_a: CHEBI:26151
relationship: has_role CHEBI:35469
is_a: CHEBI:38298
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:5115

[Term]
id: CHEBI:38582
name: difluorobenzene
synonym: "difluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Difluorbenzol" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "o-difluorobenzene" EXACT [ChemIDplus:]
synonym: "1,2-Difluorbenzol" EXACT [ChEBI:]
synonym: "C6H4F2" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccccc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOYDNIKZWGIXJT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:367-11-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:367-11-3 "CAS Registry Number"
xref: ChemIDplus:1905113 "Beilstein Registry Number"
xref: Gmelin:260714 "Gmelin Registry Number"
is_a: CHEBI:38582

[Term]
id: CHEBI:38584
name: 1,3-difluorobenzene
def: "A difluorobenzene that has formula C6H4F2." []
synonym: "1,3-difluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "meta-difluorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Difluorbenzol" EXACT [ChEBI:]
synonym: "m-difluorobenzene" EXACT [ChemIDplus:]
synonym: "C6H4F2" RELATED FORMULA [ChEBI:]
synonym: "Fc1cccc(F)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEMGWPRHOOEKTA-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:200891 "Gmelin Registry Number"
xref: Beilstein:1904537 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:372-18-9 "CAS Registry Number"
xref: ChemIDplus:372-18-9 "CAS Registry Number"
is_a: CHEBI:38582

[Term]
id: CHEBI:46081
name: fluconazole
alt_id: CHEBI:46079
alt_id: CHEBI:5099
alt_id: CHEBI:113758
def: "A tertiary alcohol that has formula C13H12F2N6O." []
synonym: "2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL" EXACT [MSDchem:]
synonym: "Elazor" EXACT [ChemIDplus:]
synonym: "2,4-difluoro-alpha,alpha-bis(1H-1,2,4-triazol-1-ylmethyl)benzyl alcohol" EXACT [ChemIDplus:]
synonym: "Biozolene" EXACT [ChemIDplus:]
synonym: "Diflucan" EXACT [ChemIDplus:]
synonym: "Triflucan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFHAOTPXVQNOHP-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:TPF "MSDchem"
xref: Beilstein:4269710 "Beilstein Registry Number"
xref: ChemIDplus:86386-73-4 "CAS Registry Number"
xref: KEGG DRUG:D00322 "KEGG DRUG"
relationship: has_role CHEBI:35718
is_a: CHEBI:35727
is_a: CHEBI:26878
relationship: has_functional_parent CHEBI:38584
relationship: has_parent_hydride CHEBI:35550
is_a: CHEBI:37143

[Term]
id: CHEBI:42429
name: 2,6-difluorobenzenesulfonamide
alt_id: CHEBI:32406
alt_id: CHEBI:42425
def: "A sulfonamide that has formula C6H5F2NO2S." []
synonym: "2,6-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-DIFLUOROBENZENESULFONAMIDE" EXACT [MSDchem:]
synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1c(F)cccc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RVVVGGCOFWWDEL-JSGPKCTECJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2725401 "Beilstein Registry Number"
xref: MSDchem:FBT "MSDchem"
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:38584

[Term]
id: CHEBI:42566
name: 3,5-difluorobenzenesulfonamide
alt_id: CHEBI:32407
alt_id: CHEBI:42561
def: "A sulfonamide that has formula C6H5F2NO2S." []
synonym: "3,5-difluorobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,5-DIFLUOROBENZENESULFONAMIDE" EXACT [MSDchem:]
synonym: "C6H5F2NO2S" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1cc(F)cc(F)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKQPOVUFDWKPNO-JSGPKCTECC" EXACT InChIKey [ChEBI:]
xref: Beilstein:5333160 "Beilstein Registry Number"
xref: MSDchem:FBU "MSDchem"
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:38584

[Term]
id: CHEBI:38585
name: 1,4-difluorobenzene
alt_id: CHEBI:598447
def: "A difluorobenzene that has formula C6H4F2." []
synonym: "p-difluorobenzene" EXACT [ChemIDplus:]
synonym: "1,4-difluorobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "para-difluorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Difluorbenzol" EXACT [ChEBI:]
synonym: "C6H4F2" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUGUFLJIAFISSW-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1904541 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:540-36-3 "CAS Registry Number"
xref: ChemIDplus:540-36-3 "CAS Registry Number"
xref: Gmelin:142070 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "perfluorobenzene" EXACT [ChemIDplus:]
synonym: "1,2,3,4,5,6-hexafluorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C6F6" RELATED FORMULA [ChEBI:]
synonym: "Fc1c(F)c(F)c(F)c(F)c1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQBFAOFFOQMSGJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1683438 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:392-56-3 "CAS Registry Number"
xref: ChemIDplus:392-56-3 "CAS Registry Number"
xref: Gmelin:101976 "Gmelin Registry Number"
is_a: CHEBI:35496
is_a: CHEBI:38824

[Term]
id: CHEBI:38976
name: alkylbenzene
synonym: "alkylbenzene" EXACT [ChEBI:]
synonym: "alkylbenzenes" EXACT [ChEBI:]
synonym: "Alkylbenzol" EXACT [ChEBI:]
is_a: CHEBI:22712
relationship: has_parent_hydride CHEBI:16716
is_a: CHEBI:33847

[Term]
id: CHEBI:38975
name: methylbenzene
synonym: "methylbenzenes" EXACT [ChEBI:]
is_a: CHEBI:38976

[Term]
id: CHEBI:38641
name: trimethylbenzene
synonym: "methylxylene" EXACT [ChemIDplus:]
synonym: "trimethyl benzene" EXACT [ChemIDplus:]
synonym: "trimethylbenzenes" EXACT [ChemIDplus:]
synonym: "trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25551-13-7 "CAS Registry Number"
is_a: CHEBI:38975

[Term]
id: CHEBI:34833
name: 1,3,5-trimethylbenzene
def: "A trimethylbenzene that has formula C9H12." []
synonym: "Mesitylene" EXACT [KEGG COMPOUND:]
synonym: "1,3,5-Trimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "1,3,5-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "sym-trimethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "s-trimethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "3,5-dimethyltoluene" EXACT [ChemIDplus:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(C)cc(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUHZEENZYGFFBQ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:108-67-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14508 "KEGG COMPOUND"
xref: ChemIDplus:108-67-8 "CAS Registry Number"
xref: Beilstein:906806 "Beilstein Registry Number"
xref: KEGG COMPOUND:108-67-8 "CAS Registry Number"
xref: Gmelin:2956 "Gmelin Registry Number"
is_a: CHEBI:38641

[Term]
id: CHEBI:34037
name: 1,2,3-trimethylbenzene
def: "A trimethylbenzene that has formula C9H12." []
synonym: "Hemimellitene" EXACT [KEGG COMPOUND:]
synonym: "1,2,3-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "hemellitol" EXACT [ChemIDplus:]
synonym: "1,2,3-Trimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "hemimellitol" EXACT [ChemIDplus:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYGHSUNMUKGBRK-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14518 "KEGG COMPOUND"
xref: KEGG COMPOUND:526-73-8 "CAS Registry Number"
xref: ChemIDplus:1903410 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:526-73-8 "CAS Registry Number"
xref: Gmelin:326517 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,2,4-trimethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pseudocumol" EXACT [ChemIDplus:]
synonym: "psi-Cumene" EXACT [NIST Chemistry WebBook:]
synonym: "as-Trimethylbenzene" EXACT [ChemIDplus:]
synonym: "Uns-trimethylbenzene" EXACT [ChemIDplus:]
synonym: "1,3,4-Trimethylbenzene" EXACT [ChemIDplus:]
synonym: "Pseudocumene" EXACT [KEGG COMPOUND:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(C)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWHJZXXIDMPWGX-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:95-63-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14533 "KEGG COMPOUND"
xref: ChemIDplus:95-63-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:95-63-6 "CAS Registry Number"
xref: Beilstein:1903005 "Beilstein Registry Number"
is_a: CHEBI:38641

[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" EXACT [ChemIDplus:]
synonym: "Isopseudocumenol" EXACT [ChemIDplus:]
synonym: "C9H12O" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(C)c(C)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGRAOKJKVGDSFR-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:697-82-5 "CAS Registry Number"
xref: Beilstein:2042210 "Beilstein Registry Number"
xref: ChemIDplus:697-82-5 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:34039

[Term]
id: CHEBI:27338
name: xylene
synonym: "Dimethylbenzol" EXACT [ChEBI:]
synonym: "xilenos" EXACT [ChEBI:]
synonym: "xylenes" EXACT [ChemIDplus:]
synonym: "methyltoluene" EXACT [ChemIDplus:]
synonym: "Xylole" EXACT [ChemIDplus:]
synonym: "Xylol" EXACT [ChemIDplus:]
synonym: "dimethylbenzene" EXACT [IUPAC:]
synonym: "xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl toluene" EXACT [ChemIDplus:]
synonym: "xileno" EXACT [ChEBI:]
synonym: "xylene" EXACT [ChEBI:]
synonym: "C8H10" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1330-20-7 "CAS Registry Number"
is_a: CHEBI:38975

[Term]
id: CHEBI:28488
name: m-xylene
alt_id: CHEBI:10590
alt_id: CHEBI:25100
alt_id: CHEBI:135131
def: "A xylene that has formula C8H10." []
synonym: "m-methyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "m-dimethylbenzene" EXACT [UM-BBD:]
synonym: "meta-xylene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Dimethylbenzol" EXACT [ChEBI:]
synonym: "m-Xylol" EXACT [UM-BBD:]
synonym: "3-xylene" EXACT [ChemIDplus:]
synonym: "1,3-xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Xylene" EXACT [KEGG COMPOUND:]
synonym: "1,3-Dimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "1,3-Xylene" EXACT [KEGG COMPOUND:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVSZLXZYQVIEFR-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:108-38-3 "CAS Registry Number"
xref: Beilstein:605441 "Beilstein Registry Number"
xref: Gmelin:101390 "Gmelin Registry Number"
xref: KEGG COMPOUND:108-38-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07208 "KEGG COMPOUND"
xref: UM-BBD:c0240 "UM-BBD compID"
xref: ChemIDplus:108-38-3 "CAS Registry Number"
is_a: CHEBI:27338

[Term]
id: CHEBI:38572
name: 3,5-xylenol
alt_id: CHEBI:421775
def: "A phenol that has formula C8H10O." []
synonym: "1,3,5-Xylenol" EXACT [ChemIDplus:]
synonym: "3,5-dimethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sym-m-xylenol" EXACT [ChemIDplus:]
synonym: "3,5-Dmp" EXACT [ChemIDplus:]
synonym: "1,5-Dimethyl-3-hyperoxybenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C8H10O" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)cc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUAMRELNJMMDMT-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:774117 "Beilstein Registry Number"
xref: ChemIDplus:108-68-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-68-9 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:28488

[Term]
id: CHEBI:28063
name: o-xylene
alt_id: CHEBI:44697
alt_id: CHEBI:167213
alt_id: CHEBI:25623
alt_id: CHEBI:10611
def: "A xylene that has formula C8H10." []
synonym: "1,2-Dimethylbenzol" EXACT [ChEBI:]
synonym: "1,2-xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-xylene" EXACT [ChemIDplus:]
synonym: "3,4-xylene" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-dimethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "o-Xylol" EXACT [ChemIDplus:]
synonym: "ORTHO-XYLENE" EXACT [MSDchem:]
synonym: "o-Methyltoluene" EXACT [KEGG COMPOUND:]
synonym: "o-Xylene" EXACT [KEGG COMPOUND:]
synonym: "o-Dimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTQNGGLPUBDAKN-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1815558 "Beilstein Registry Number"
xref: Gmelin:67796 "Gmelin Registry Number"
xref: ChemIDplus:95-47-6 "CAS Registry Number"
xref: MSDchem:OXE "MSDchem"
xref: UM-BBD:c0248 "UM-BBD compID"
xref: NIST Chemistry WebBook:95-47-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07212 "KEGG COMPOUND"
xref: KEGG COMPOUND:95-47-6 "CAS Registry Number"
is_a: CHEBI:27338

[Term]
id: CHEBI:39839
name: 3,4-xylenol
alt_id: CHEBI:39833
alt_id: CHEBI:421746
alt_id: CHEBI:38575
def: "A phenol that has formula C8H10O." []
synonym: "4,5-Dimethylphenol" EXACT [ChemIDplus:]
synonym: "1,2-Dimethyl-4-hydroxybenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,4-Xylenol" EXACT [ChemIDplus:]
synonym: "3,4-DMP" EXACT [ChemIDplus:]
synonym: "3,4-dimethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-1,2-dimethylbenzene" EXACT [ChemIDplus:]
synonym: "C8H10O" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1ccc(O)cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCOXTKKNXUZSKD-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1099267 "Beilstein Registry Number"
xref: ChemIDplus:95-65-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:95-65-8 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:28063

[Term]
id: CHEBI:27417
name: p-xylene
alt_id: CHEBI:142880
alt_id: CHEBI:45248
alt_id: CHEBI:10633
alt_id: CHEBI:25832
def: "A xylene that has formula C8H10." []
synonym: "p-Xylol" EXACT [NIST Chemistry WebBook:]
synonym: "p-dimethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "para-xylene" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Dimethylbenzol" EXACT [ChEBI:]
synonym: "4-methyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-xylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-xylene" EXACT [ChemIDplus:]
synonym: "PARA-XYLENE" EXACT [MSDchem:]
synonym: "p-Methyltoluene" EXACT [KEGG COMPOUND:]
synonym: "p-Xylene" EXACT [KEGG COMPOUND:]
synonym: "1,4-Dimethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=URLKBWYHVLBVBO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1901563 "Beilstein Registry Number"
xref: Gmelin:2697 "Gmelin Registry Number"
xref: ChemIDplus:106-42-3 "CAS Registry Number"
xref: MSDchem:PXY "MSDchem"
xref: KEGG COMPOUND:C06756 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-42-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:106-42-3 "CAS Registry Number"
xref: UM-BBD:c0083 "UM-BBD compID"
is_a: CHEBI:27338

[Term]
id: CHEBI:17578
name: toluene
alt_id: CHEBI:15248
alt_id: CHEBI:44023
alt_id: CHEBI:9624
alt_id: CHEBI:27022
alt_id: CHEBI:116791
def: "A methylbenzene that has formula C7H8." []
synonym: "toluene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Toluol" EXACT [NIST Chemistry WebBook:]
synonym: "phenylmethane" EXACT [ChemIDplus:]
synonym: "toluene" EXACT [ChEBI:]
synonym: "Toluen" EXACT [NIST Chemistry WebBook:]
synonym: "toluene" EXACT [UniProt:]
synonym: "methylbenzene" RELATED [MSDchem:]
synonym: "TOLUENE" EXACT [MSDchem:]
synonym: "Toluene" EXACT [KEGG COMPOUND:]
synonym: "C7H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXFVVABEGXRONW-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:2456 "Gmelin Registry Number"
xref: Beilstein:635760 "Beilstein Registry Number"
xref: ChemIDplus:108-88-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:108-88-3 "CAS Registry Number"
xref: MSDchem:MBN "MSDchem"
xref: KEGG COMPOUND:C01455 "KEGG COMPOUND"
xref: KEGG COMPOUND:108-88-3 "CAS Registry Number"
xref: UM-BBD:c0114 "UM-BBD compID"
is_a: CHEBI:38975
relationship: has_role CHEBI:48355
is_a: CHEBI:27024

[Term]
id: CHEBI:22744
name: benzyl group
synonym: "phenylmethyl" EXACT [IUPAC:]
synonym: "phenylalanine side-chain" EXACT [ChEBI:]
synonym: "benzyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bn" EXACT [ChEBI:]
synonym: "C6H5-CH2-" EXACT [IUPAC:]
synonym: "C7H7" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33452
relationship: is_substituent_group_from CHEBI:17578
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" EXACT [ChemIDplus:]
synonym: "1,2,4,5-tetramethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Durol" EXACT [NIST Chemistry WebBook:]
synonym: "Durene" EXACT [KEGG COMPOUND:]
synonym: "1,2,4,5-Tetramethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(C)c(C)cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-7-5-9(3)10(4)6-8(7)2/h5-6H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQNZJJAZBFDUTD-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1903393 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:95-93-2 "CAS Registry Number"
xref: ChemIDplus:95-93-2 "CAS Registry Number"
xref: Gmelin:101593 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14534 "KEGG COMPOUND"
xref: KEGG COMPOUND:95-93-2 "CAS Registry Number"
is_a: CHEBI:38977

[Term]
id: CHEBI:38997
name: prehnitene
def: "A tetramethylbenzene that has formula C10H14." []
synonym: "Prehnitol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOHMMEJUHBCKEE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:101866 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:488-23-3 "CAS Registry Number"
xref: ChemIDplus:488-23-3 "CAS Registry Number"
xref: Beilstein:1904390 "Beilstein Registry Number"
is_a: CHEBI:38977

[Term]
id: CHEBI:38998
name: pentamethylbenzene
def: "A methylbenzene that has formula C11H16." []
synonym: "pentamethylbenzene" EXACT [ChemIDplus:]
synonym: "Pentamethylbenzol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEZDDPMMPIDMGJ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1905349 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:700-12-9 "CAS Registry Number"
xref: Gmelin:101789 "Gmelin Registry Number"
xref: ChemIDplus:700-12-9 "CAS Registry Number"
is_a: CHEBI:38975

[Term]
id: CHEBI:39001
name: hexamethylbenzene
alt_id: CHEBI:116790
def: "A methylbenzene that has formula C12H18." []
synonym: "1,2,3,4,5,6-hexamethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Hexamethylbenzol" EXACT [ChEBI:]
synonym: "hexamethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "mellitene" EXACT [ChemIDplus:]
synonym: "C12H18" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C)c(C)c(C)c(C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUWFEBAXEOLKSG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-85-4 "CAS Registry Number"
xref: Gmelin:3546 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:87-85-4 "CAS Registry Number"
xref: Beilstein:1905834 "Beilstein Registry Number"
is_a: CHEBI:38975

[Term]
id: CHEBI:43261
name: isobutylbenzene
alt_id: CHEBI:43255
alt_id: CHEBI:422229
alt_id: CHEBI:33181
def: "An alkylbenzene that has formula C10H14." []
synonym: "ISOBUTYLBENZENE" EXACT [MSDchem:]
synonym: "2-methyl-1-phenylpropane" EXACT [NIST Chemistry WebBook:]
synonym: "isobutylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-methylpropyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "1-phenyl-2-methylpropane" EXACT [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXUHSQYYJYAXGZ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: MSDchem:I4B "MSDchem"
xref: ChemIDplus:538-93-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:538-93-2 "CAS Registry Number"
xref: Beilstein:1852218 "Beilstein Registry Number"
xref: Gmelin:261101 "Gmelin Registry Number"
is_a: CHEBI:38976

[Term]
id: CHEBI:28768
name: p-cymene
alt_id: CHEBI:546335
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" EXACT [ChemIDplus:]
synonym: "p-isopropyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "p-methylisopropylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-4-(1-methylethyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "p-cymol" EXACT [NIST Chemistry WebBook:]
synonym: "p-methylcumene" EXACT [NIST Chemistry WebBook:]
synonym: "1-isopropyl-4-methylbenzene" EXACT [IUPAC:]
synonym: "p-cimene" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-4-isopropylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "p-Cymene" EXACT [KEGG COMPOUND:]
synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFPZCAJZSCWRBC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-87-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:99-87-6 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102090014 "LIPID MAPS instance"
xref: Beilstein:1903377 "Beilstein Registry Number"
xref: Gmelin:305912 "Gmelin Registry Number"
xref: ChEBI:c0375 "UM-BBD compID"
xref: KEGG COMPOUND:99-87-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06575 "KEGG COMPOUND"
is_a: CHEBI:38976

[Term]
id: CHEBI:27607
name: thymol
alt_id: CHEBI:138579
alt_id: CHEBI:9581
alt_id: CHEBI:43365
alt_id: CHEBI:27006
synonym: "3-p-cymenol" EXACT [ChemIDplus:]
synonym: "6-isopropyl-3-methylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "2-isopropyl-5-methylphenol" EXACT [ChemIDplus:]
synonym: "5-methyl-2-isopropylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxy-5-methyl-2-isopropylbenzene" EXACT [ChemIDplus:]
synonym: "6-isopropyl-m-cresol" EXACT [ChemIDplus:]
synonym: "5-methyl-2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thymol" EXACT [KEGG COMPOUND:]
synonym: "5-METHYL-2-(1-METHYLETHYL)PHENOL" EXACT [MSDchem:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccc(C)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGSRCZKZVOBKFT-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0102090029 "LIPID MAPS instance"
xref: NIST Chemistry WebBook:89-83-8 "CAS Registry Number"
xref: KEGG COMPOUND:89-83-8 "CAS Registry Number"
xref: KEGG COMPOUND:C09908 "KEGG COMPOUND"
xref: MSDchem:IPB "MSDchem"
xref: ChemIDplus:89-83-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:28768
relationship: has_role CHEBI:27311

[Term]
id: CHEBI:44194
name: butylbenzene
alt_id: CHEBI:422228
alt_id: CHEBI:44193
alt_id: CHEBI:33182
def: "An alkylbenzene that has formula C10H14." []
synonym: "N-BUTYLBENZENE" EXACT [MSDchem:]
synonym: "n-butylbenzene" EXACT [ChemIDplus:]
synonym: "1-phenylbutane" EXACT [NIST Chemistry WebBook:]
synonym: "butylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-butylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CCCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCKPCBLVNKHBMX-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: MSDchem:N4B "MSDchem"
xref: NIST Chemistry WebBook:104-51-8 "CAS Registry Number"
xref: ChemIDplus:1903395 "Beilstein Registry Number"
xref: Gmelin:261411 "Gmelin Registry Number"
xref: ChemIDplus:104-51-8 "CAS Registry Number"
is_a: CHEBI:38976

[Term]
id: CHEBI:35097
name: sec-butylbenzene
alt_id: CHEBI:135370
def: "An alkylbenzene that has formula C10H14." []
synonym: "sec-butylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "sec-Butylbenzene" EXACT [KEGG COMPOUND:]
synonym: "secondary butylbenzene" EXACT [ChemIDplus:]
synonym: "(1-Methylpropyl)benzene" EXACT [KEGG COMPOUND:]
synonym: "s-butylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "2-Phenylbutane" EXACT [KEGG COMPOUND:]
synonym: "C10H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJMWRROPUADPEA-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:135-98-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14142 "KEGG COMPOUND"
xref: ChemIDplus:135-98-8 "CAS Registry Number"
xref: ChemIDplus:1903902 "Beilstein Registry Number"
xref: Gmelin:261109 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:135-98-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJMWRROPUADPEA-SECBINFHBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4655610 "Beilstein Registry Number"
xref: Beilstein:2410137 "Beilstein Registry Number"
is_a: CHEBI:35097
relationship: is_enantiomer_of CHEBI:39014

[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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJMWRROPUADPEA-VIFPVBQEBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2410138 "Beilstein Registry Number"
xref: Beilstein:4655611 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:5787-28-0 "CAS Registry Number"
xref: ChemIDplus:5787-28-0 "CAS Registry Number"
is_a: CHEBI:35097
relationship: is_enantiomer_of CHEBI:39013

[Term]
id: CHEBI:34276
name: 1-ethyl-2-methylbenzene
alt_id: CHEBI:422414
def: "An alkylbenzene that has formula C9H12." []
synonym: "2-Ethyltoluene" EXACT [KEGG COMPOUND:]
synonym: "1-Ethyl-2-methylbenzene" EXACT [KEGG COMPOUND:]
synonym: "1-Methyl-2-ethylbenzene" EXACT [ChemIDplus:]
synonym: "1,2-methylethylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "o-Methylethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "1-ethyl-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Ethyltoluene" EXACT [ChemIDplus:]
synonym: "ortho-Ethyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccccc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYFLWBNQFMXCPA-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1851237 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14572 "KEGG COMPOUND"
xref: ChemIDplus:611-14-3 "CAS Registry Number"
xref: KEGG COMPOUND:611-14-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:611-14-3 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "(1-Methylethyl)benzene" EXACT [ChemIDplus:]
synonym: "2-Phenylpropane" EXACT [ChemIDplus:]
synonym: "C9H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWGFKTVRMDUZSP-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14396 "KEGG COMPOUND"
xref: KEGG COMPOUND:98-82-8 "CAS Registry Number"
xref: ChemIDplus:98-82-8 "CAS Registry Number"
xref: Beilstein:1236613 "Beilstein Registry Number"
is_a: CHEBI:38976

[Term]
id: CHEBI:38506
name: 2-isopropylphenol
alt_id: CHEBI:138147
def: "A phenol that has formula C9H12O." []
synonym: "o-Isopropylphenol" EXACT [ChemIDplus:]
synonym: "2-(1-Methylethyl)phenol" EXACT [ChemIDplus:]
synonym: "2-(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Hydroxycumene" EXACT [ChemIDplus:]
synonym: "o-Cumenol" EXACT [ChemIDplus:]
synonym: "1-Hydroxy-2-isopropylbenzene" EXACT [ChemIDplus:]
synonym: "C9H12O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRBJBYGJVIBWIY-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88-69-7 "CAS Registry Number"
xref: Beilstein:1363322 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:88-69-7 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:34656

[Term]
id: CHEBI:16101
name: ethylbenzene
alt_id: CHEBI:422259
alt_id: CHEBI:4898
alt_id: CHEBI:23999
alt_id: CHEBI:45136
alt_id: CHEBI:14229
def: "An alkylbenzene that has formula C8H10." []
synonym: "alpha-methyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "Aethylbenzol" EXACT [ChEBI:]
synonym: "ethylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylenzene" EXACT [KEGG COMPOUND:]
synonym: "Ethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "Ethylbenzol" EXACT [KEGG COMPOUND:]
synonym: "Phenylethane" EXACT [KEGG COMPOUND:]
synonym: "PHENYLETHANE" EXACT [MSDchem:]
synonym: "C8H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1901871 "Beilstein Registry Number"
xref: Gmelin:2990 "Gmelin Registry Number"
xref: KEGG COMPOUND:C07111 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-41-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-41-4 "CAS Registry Number"
xref: UM-BBD:c0116 "UM-BBD compID"
xref: MSDchem:PYL "MSDchem"
is_a: CHEBI:38976

[Term]
id: CHEBI:27986
name: nitrosobenzene
alt_id: CHEBI:261449
alt_id: CHEBI:44191
alt_id: CHEBI:7597
alt_id: CHEBI:25564
def: "The nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene." []
synonym: "NOB" EXACT [ChEBI:]
synonym: "nitrosobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "NITROSOBENZENE" EXACT [MSDchem:]
synonym: "Nitrosobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLRKCXQQSUWLCH-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:586-96-9 "CAS Registry Number"
xref: ChemIDplus:586-96-9 "CAS Registry Number"
xref: CiteXplore:15588915 "PubMed citation"
xref: CiteXplore:11304127 "PubMed citation"
xref: MSDchem:NBE "MSDchem"
xref: KEGG COMPOUND:C06876 "KEGG COMPOUND"
xref: KEGG COMPOUND:586-96-9 "CAS Registry Number"
xref: UM-BBD:c0314 "UM-BBD compID"
relationship: has_functional_parent CHEBI:16716
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=1/C14H14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYQWRHUSMUEYST-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2552379 "Beilstein Registry Number"
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=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYQWRHUSMUEYST-ILUIUFOYBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1852856 "Beilstein Registry Number"
xref: Beilstein:2498287 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYQWRHUSMUEYST-VXFXUNMDBI" EXACT 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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C18H18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1/h1-18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=STQWAGYDANTDNA-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2040-73-5 "CAS Registry Number"
xref: Beilstein:1906386 "Beilstein Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=STQWAGYDANTDNA-DWSNDWDZBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2041076 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=STQWAGYDANTDNA-IYKOGQIXBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2041075 "Beilstein Registry Number"
is_a: CHEBI:33852

[Term]
id: CHEBI:33848
name: polycyclic arene
def: "A polycyclic aromatic hydrocarbon." []
synonym: "PAHs" EXACT [ChEBI:]
synonym: "polycyclic aromatic hydrocarbons" EXACT [ChEBI:]
synonym: "PAH" RELATED [ChEBI:]
synonym: "polycyclic arenes" EXACT [ChEBI:]
is_a: CHEBI:33658
is_a: CHEBI:33666

[Term]
id: CHEBI:35296
name: ortho-fused polycyclic arene
synonym: "ortho-fused polycyclic arenes" EXACT [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" EXACT [ChEBI:]
synonym: "Azen" EXACT [ChEBI:]
synonym: "acene" EXACT [IUPAC:]
synonym: "acenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyacenes" EXACT [ChEBI:]
synonym: "acene" EXACT [IUPAC:]
synonym: "InChI=1/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-UHFFFAOYAK" RELATED InChIKey [ChEBI:]
is_a: CHEBI:35296
is_a: CHEBI:51269

[Term]
id: CHEBI:35298
name: anthracene
alt_id: CHEBI:34538
alt_id: CHEBI:29862
alt_id: CHEBI:40737
alt_id: CHEBI:304484
def: "Polycyclic aromatic hydrocarbon comprising three fused benzene rings." []
synonym: "Anthracene" EXACT [KEGG COMPOUND:]
synonym: "Anthrazen" EXACT [ChEBI:]
synonym: "anthracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "ANTHRACENE" EXACT [MSDchem:]
synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cc3ccccc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-UHFFFAOYAK" RELATED InChIKey [ChEBI:]
xref: CiteXplore:7561049 "PubMed citation"
xref: KEGG COMPOUND:120-12-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14315 "KEGG COMPOUND"
xref: Beilstein:1905429 "Beilstein Registry Number"
xref: ChemIDplus:120-12-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:120-12-7 "CAS Registry Number"
xref: Gmelin:67837 "Gmelin Registry Number"
xref: MSDchem:AN3 "MSDchem"
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" EXACT [IUPAC:]
synonym: "C14H9" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:35298
is_a: CHEBI:24433

[Term]
id: CHEBI:48371
name: anthracen-2-yl group
synonym: "anthracen-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-anthryl" EXACT [IUPAC:]
synonym: "C14H9" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:35298
is_a: CHEBI:24433

[Term]
id: CHEBI:32600
name: tetracene
def: "A tetracene that has formula C18H12." []
synonym: "naphthacene" EXACT [IUPAC:]
synonym: "tetracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-benzanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "benz[b]anthracene" EXACT [NIST Chemistry WebBook:]
synonym: "C18H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4ccccc4cc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFLREYGFSNHWGE-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:92-24-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:92-24-0 "CAS Registry Number"
xref: Gmelin:306993 "Gmelin Registry Number"
xref: Beilstein:1909299 "Beilstein Registry Number"
is_a: CHEBI:35297
is_a: CHEBI:51270

[Term]
id: CHEBI:33148
name: pentacene
def: "A pentacene that has formula C22H14." []
synonym: "2,3:6,7-dibenzanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[b]naphthacene" EXACT [NIST Chemistry WebBook:]
synonym: "pentacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C22H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLIUAWYAILUBJU-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:135-48-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:135-48-8 "CAS Registry Number"
xref: Gmelin:733903 "Gmelin Registry Number"
xref: Beilstein:1912418 "Beilstein Registry Number"
is_a: CHEBI:35297
is_a: CHEBI:51271

[Term]
id: CHEBI:33152
name: hexacene
def: "A hexacene that has formula C26H16." []
synonym: "hexacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C26H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6ccccc6cc5cc4cc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSQIGGCOCHABAP-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:258-31-1 "CAS Registry Number"
xref: Beilstein:2217581 "Beilstein Registry Number"
xref: ChemIDplus:258-31-1 "CAS Registry Number"
is_a: CHEBI:35297
is_a: CHEBI:51272

[Term]
id: CHEBI:33156
name: heptacene
def: "A heptacene that has formula C30H18." []
synonym: "heptacene" EXACT [ChEBI:]
synonym: "C30H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6cc7ccccc7cc6cc5cc4cc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDEZIUOWTXJEJK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2295681 "Beilstein Registry Number"
is_a: CHEBI:35297
is_a: CHEBI:51273

[Term]
id: CHEBI:33165
name: octacene
def: "An octacene that has formula C34H20." []
synonym: "octacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C34H20" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6cc7cc8ccccc8cc7cc6cc5cc4cc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFTXKXWAXWAZBP-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35297
is_a: CHEBI:51274

[Term]
id: CHEBI:33170
name: nonacene
def: "A nonacene that has formula C38H22." []
synonym: "nonacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H22" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4cc5cc6cc7cc8cc9ccccc9cc8cc7cc6cc5cc4cc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIFXPOUSHBMMEG-UHFFFAOYAU" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "[6]helicene" EXACT [NIST Chemistry WebBook:]
synonym: "C26H16" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccccc5c4c3c21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOYPNWSDSPYOSN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:187-83-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:187-83-7 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "heptahelicene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccccc6c5c4c3c21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZADYHNRFHQXTOH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16914-68-4 "CAS Registry Number"
xref: Beilstein:1889441 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C34H20" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccccc7c6c5c4c3c21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJOJDDYVYWHRJW-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1893211 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:20495-12-9 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "[9]helicene" EXACT [NIST Chemistry WebBook:]
synonym: "nonahelicene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C38H22" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1ccc3ccc4ccc5ccc6ccc7ccc8ccccc8c7c6c5c4c3c21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKCSSGNXXHZCJW-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:20495-14-1 "CAS Registry Number"
is_a: CHEBI:35302

[Term]
id: CHEBI:35426
name: ortho-fused bicyclic arene
synonym: "ortho-fused bicyclic arenes" EXACT [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
alt_id: CHEBI:116789
def: "An aromatic hydrocarbon comprising two fused benzene rings." []
synonym: "Naphthalin" EXACT [NIST Chemistry WebBook:]
synonym: "Naphthalen" EXACT [ChEBI:]
synonym: "naftalina" EXACT [ChEBI:]
synonym: "naphtalene" EXACT [ChEBI:]
synonym: "naftaleno" EXACT [ChEBI:]
synonym: "naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphtaline" EXACT [ChEBI:]
synonym: "Naphthalene" EXACT [KEGG COMPOUND:]
synonym: "NAPHTHALENE" EXACT [MSDchem:]
synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFWIBTONFRDIAS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:91-20-3 "CAS Registry Number"
xref: ChemIDplus:91-20-3 "CAS Registry Number"
xref: Beilstein:1421310 "Beilstein Registry Number"
xref: Gmelin:3347 "Gmelin Registry Number"
xref: UM-BBD:c0333 "UM-BBD compID"
xref: KEGG COMPOUND:C00829 "KEGG COMPOUND"
xref: KEGG COMPOUND:91-20-3 "CAS Registry Number"
xref: MSDchem:NPY "MSDchem"
is_a: CHEBI:35426
is_a: CHEBI:25477

[Term]
id: CHEBI:35455
name: 1-naphthyl isothiocyanate
synonym: "1-Naphthylisothiocyanate" EXACT [ChemIDplus:]
synonym: "ANIT" EXACT [ChemIDplus:]
synonym: "1-isothiocyanatonaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-Naphthyl isothiocyanate" EXACT [ChemIDplus:]
synonym: "S=C=Nc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H7NS/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBDOSUUXMYMWQH-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:637868 "Beilstein Registry Number"
xref: ChemIDplus:551-06-4 "CAS Registry Number"
is_a: CHEBI:52221
relationship: has_parent_hydride CHEBI:16482
relationship: has_role CHEBI:24852

[Term]
id: CHEBI:35008
name: tetralin
def: "A 1,2,3,4-tetrahydronaphthalene that has formula C10H12." []
synonym: "1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzocyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "naphthalene 1,2,3,4-tetrahydride" EXACT [ChemIDplus:]
synonym: "tetralene" EXACT [NIST Chemistry WebBook:]
synonym: "Tetralin" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4-Tetrahydronaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C10H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCc2ccccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXWXQJXEFPUFDZ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119-64-2 "CAS Registry Number"
xref: Beilstein:1446407 "Beilstein Registry Number"
xref: KEGG COMPOUND:119-64-2 "CAS Registry Number"
xref: Gmelin:3348 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:119-64-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14114 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:35428
is_a: CHEBI:36786

[Term]
id: CHEBI:9123
name: sertraline
alt_id: CHEBI:153616
def: "A 1,2,3,4-tetrahydronaphthalene that has formula C17H17Cl2N." []
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" EXACT [ChemIDplus:]
synonym: "C17H17Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(CC[C@H](NC)c2ccccc12)c1ccc(Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGKDLMBJGBXTGI-SJCJKPOMBV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02360 "KEGG DRUG"
xref: ChemIDplus:5753709 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07246 "KEGG COMPOUND"
xref: ChemIDplus:79617-96-2 "CAS Registry Number"
xref: KEGG COMPOUND:79617-96-2 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35008
is_a: CHEBI:36786
relationship: has_role CHEBI:35469

[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

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2503837 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1Cc2ccccc2C[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-4,9-12H,5-6H2/t9-,10+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-AOOOYVTPBS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:35583-15-4 "CAS Registry Number"
xref: Beilstein:1871635 "Beilstein Registry Number"
is_a: CHEBI:37879

[Term]
id: CHEBI:7444
name: nadolol
alt_id: CHEBI:127570
synonym: "(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Corgard" EXACT [ChemIDplus:]
synonym: "Solgol" EXACT [ChEBI:]
synonym: "Nadolol" EXACT [ChemIDplus:]
synonym: "C17H27NO4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWPOSFSPZNDTMJ-UCWKZMIHBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:42200-33-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:42200-33-9 "CAS Registry Number"
xref: KEGG DRUG:D00432 "KEGG DRUG"
xref: Beilstein:2508986 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:37881
relationship: has_role CHEBI:35530

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-NXEZZACHBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2503838 "Beilstein Registry Number"
is_a: CHEBI:37884
relationship: is_enantiomer_of CHEBI:37882

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHTGPMXCRKCPTP-UWVGGRQHBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1953006 "Beilstein Registry Number"
is_a: CHEBI:37884
relationship: is_enantiomer_of CHEBI:37883

[Term]
id: CHEBI:6438
name: levobunolol
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" EXACT [ChemIDplus:]
synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZBR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07914 "KEGG COMPOUND"
xref: KEGG COMPOUND:47141-42-4 "CAS Registry Number"
xref: Beilstein:6484587 "Beilstein Registry Number"
xref: ChemIDplus:47141-42-4 "CAS Registry Number"
relationship: has_role CHEBI:39456
relationship: has_parent_hydride CHEBI:35008

[Term]
id: CHEBI:30268
name: dihydrolevobunolol
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGXDICLRWHYEIS-SFVWDYPZBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6415212 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:6438

[Term]
id: CHEBI:16945
name: scytalone
alt_id: CHEBI:9064
alt_id: CHEBI:26615
alt_id: CHEBI:15069
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" EXACT [KEGG COMPOUND:]
synonym: "scytalone" EXACT [UniProt:]
synonym: "C10H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CC(=O)c2c(O)cc(O)cc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTWVXIIKUFSDJB-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:49598-85-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00779 "KEGG COMPOUND"
xref: ChemIDplus:49598-85-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:35008

[Term]
id: CHEBI:48650
name: 1,5-dimethyltetralin
synonym: "1,5-dimethyl-1,2,3,4-tetrahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-DMT" EXACT [Patent:]
synonym: "1,2,3,4-tetrahydro-1,5-dimethylnaphthalene" EXACT [ChEBI:]
synonym: "C12H16" RELATED FORMULA [ChEBI:]
synonym: "CC1CCCc2c(C)cccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMADLDGHUBLVMQ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21564-91-0 "CAS Registry Number"
xref: Patent:EP1849758 "Patent"
xref: Beilstein:3233494 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:35008

[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" EXACT [ChemIDplus:]
synonym: "2,3-DMN" EXACT [Patent:]
synonym: "2,3-dimethylnaphthalene" EXACT [ChEBI:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2ccccc2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWGUMAYGTYQSGA-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:581-40-8 "CAS Registry Number"
xref: ChemIDplus:581-40-8 "CAS Registry Number"
xref: Beilstein:1852621 "Beilstein Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:48614
name: 1,3-dimethylnaphthalene
alt_id: CHEBI:422239
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,3-DMN" EXACT [Patent:]
synonym: "1,3-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)c2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHJMFSMPSZREIF-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:575-41-7 "CAS Registry Number"
xref: Beilstein:2039378 "Beilstein Registry Number"
xref: ChemIDplus:575-41-7 "CAS Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:48612
name: 1,7-dimethylnaphthalene
alt_id: CHEBI:422238
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,7-DMN" EXACT [Patent:]
synonym: "1,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2cccc(C)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPUWFVKLHHEKGV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2039377 "Beilstein Registry Number"
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:575-37-1 "CAS Registry Number"
xref: ChemIDplus:575-37-1 "CAS Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:48610
name: 1,8-dimethylnaphthalene
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,8-DMN" EXACT [Patent:]
synonym: "1,8-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2cccc(C)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAABPYINPXYOLM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2039841 "Beilstein Registry Number"
xref: Patent:EP1852409 "Patent"
xref: ChemIDplus:569-41-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:569-41-5 "CAS Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:48609
name: 1,4-dimethylnaphthalene
alt_id: CHEBI:422421
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,4-DMN" EXACT [Patent:]
synonym: "1,4-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=APQSQLNWAIULLK-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:571-58-4 "CAS Registry Number"
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:571-58-4 "CAS Registry Number"
xref: Beilstein:2039842 "Beilstein Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:34052
name: 1,2-dimethylnaphthalene
alt_id: CHEBI:422202
synonym: "1,2-DMN" EXACT [Patent:]
synonym: "1,2-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dimethylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "Cc1ccc2ccccc2c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNLZIZAQLLYXTC-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:573-98-8 "CAS Registry Number"
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:573-98-8 "CAS Registry Number"
xref: ChemIDplus:573-98-8 "CAS Registry Number"
xref: Beilstein:2039376 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14329 "KEGG COMPOUND"
is_a: CHEBI:48853

[Term]
id: CHEBI:48608
name: 1,5-dimethylnaphthalene
alt_id: CHEBI:423171
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "1,5-DMN" EXACT [Patent:]
synonym: "1,5-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2c(C)cccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDDBCEWUYXVGCQ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:571-61-9 "CAS Registry Number"
xref: ChemIDplus:571-61-9 "CAS Registry Number"
xref: Beilstein:2039843 "Beilstein Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:34065
name: 1,6-dimethylnaphthalene
alt_id: CHEBI:423136
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" EXACT [Patent:]
synonym: "C12H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2c(C)cccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBMXCNPQDUJNHT-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1854429 "Beilstein Registry Number"
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:575-43-9 "CAS Registry Number"
xref: ChemIDplus:575-43-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14217 "KEGG COMPOUND"
xref: KEGG COMPOUND:575-43-9 "CAS Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:34251
name: 2,6-dimethylnaphthalene
alt_id: CHEBI:422976
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "2,6-DMN" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGYNBBAUIYTWBF-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Patent:EP1852409 "Patent"
xref: NIST Chemistry WebBook:581-42-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14330 "KEGG COMPOUND"
xref: Beilstein:1903544 "Beilstein Registry Number"
xref: KEGG COMPOUND:581-42-0 "CAS Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:48632
name: 2,7-dimethylnaphthalene
alt_id: CHEBI:422977
def: "A dimethylnaphthalene that has formula C12H12." []
synonym: "2,7-DMN" EXACT [Patent:]
synonym: "2,7-dimethylnaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H12" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2ccc(C)cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRQYSMQNJLZKPS-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:582-16-1 "CAS Registry Number"
xref: Patent:EP1852409 "Patent"
xref: ChemIDplus:582-16-1 "CAS Registry Number"
xref: Beilstein:1852737 "Beilstein Registry Number"
is_a: CHEBI:48853

[Term]
id: CHEBI:50631
name: nitronaphthalene
synonym: "nitronaphthalenes" EXACT [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
alt_id: CHEBI:376858
def: "A mononitronaphthalene that has formula C10H7NO2." []
synonym: "1-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Nitronaphthalene" EXACT [KEGG COMPOUND:]
synonym: "alpha-nitronaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "Nitrol" EXACT [ChemIDplus:]
synonym: "C10H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJKGJBPXVHTNJL-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14040 "KEGG COMPOUND"
xref: ChemIDplus:86-57-7 "CAS Registry Number"
xref: Beilstein:1867714 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:86-57-7 "CAS Registry Number"
xref: KEGG COMPOUND:86-57-7 "CAS Registry Number"
is_a: CHEBI:50632

[Term]
id: CHEBI:50637
name: 2-nitronaphthalene
alt_id: CHEBI:377270
def: "A mononitronaphthalene that has formula C10H7NO2." []
synonym: "2-nitronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-nitronaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "C10H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "[O-][N+](=O)c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJYJZEAJZXVAMF-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:581-89-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:581-89-5 "CAS Registry Number"
xref: Beilstein:2046354 "Beilstein Registry Number"
is_a: CHEBI:50632

[Term]
id: CHEBI:50636
name: dinitronaphthalene
synonym: "C10H6N2O4" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:27478-34-8 "CAS Registry Number"
is_a: CHEBI:50631

[Term]
id: CHEBI:50638
name: 1,3-dinitronaphthalene
alt_id: CHEBI:377026
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O4/c13-11(14)8-5-7-3-1-2-4-9(7)10(6-8)12(15)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULALSFRIGPMWRS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:606-37-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:606-37-1 "CAS Registry Number"
xref: Beilstein:1976375 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQBQDMFMXMUHAA-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:6921-26-2 "CAS Registry Number"
xref: ChemIDplus:6921-26-2 "CAS Registry Number"
xref: Beilstein:2123019 "Beilstein Registry Number"
is_a: CHEBI:50636

[Term]
id: CHEBI:50640
name: 1,5-dinitronaphthalene
alt_id: CHEBI:377356
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZUTCJXFCHHDFJS-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:527184 "Beilstein Registry Number"
xref: ChemIDplus:605-71-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:605-71-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O4/c13-11(14)8-5-4-7-2-1-3-10(12(15)16)9(7)6-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAIDGMWHINKYFA-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24824-25-7 "CAS Registry Number"
xref: Beilstein:2121748 "Beilstein Registry Number"
is_a: CHEBI:50636

[Term]
id: CHEBI:50642
name: 1,8-dinitronaphthalene
alt_id: CHEBI:377278
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVCSMMMOCOTIHF-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1881846 "Beilstein Registry Number"
xref: ChemIDplus:602-38-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:602-38-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBKNJPIEUANCFH-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:2215924 "Beilstein Registry Number"
xref: ChemIDplus:1875-63-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2O4/c13-11(14)9-3-1-7-2-4-10(12(15)16)6-8(7)5-9/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFDWAIQLYHEUIW-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2214687 "Beilstein Registry Number"
xref: ChemIDplus:24824-27-9 "CAS Registry Number"
is_a: CHEBI:50636

[Term]
id: CHEBI:50715
name: methylnaphthalene
synonym: "C11H10" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1321-94-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:16482
is_a: CHEBI:25477

[Term]
id: CHEBI:50717
name: 1-methylnaphthalene
alt_id: CHEBI:422289
alt_id: CHEBI:19066
alt_id: CHEBI:34094
def: "A methylnaphthalene that has formula C11H10." []
synonym: "alpha-methylnaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Methylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "1-Methylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPUYECUOLPXSFR-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:506793 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:90-12-0 "CAS Registry Number"
xref: ChEBI:c0713 "UM-BBD compID"
xref: KEGG COMPOUND:C14082 "KEGG COMPOUND"
xref: KEGG COMPOUND:90-12-0 "CAS Registry Number"
is_a: CHEBI:50715

[Term]
id: CHEBI:50720
name: 2-methylnaphthalene
alt_id: CHEBI:422290
alt_id: CHEBI:34296
alt_id: CHEBI:19705
def: "A methylnaphthalene that has formula C11H10." []
synonym: "beta-Methylnaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Methylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "2-Methylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C11H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIMMUPPBPVKWKM-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91-57-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:91-57-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14098 "KEGG COMPOUND"
xref: KEGG COMPOUND:91-57-6 "CAS Registry Number"
xref: ChEBI:c0699 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "1,2-Epoxy-1,2-dihydro-naphthalene" EXACT [ChemIDplus:]
synonym: "1,2-Epoxy-1,2-dihydronaphthalene" EXACT [ChemIDplus:]
synonym: "1a,7b-dihydronaphtho[1,2-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthalene 1,2-epoxide" EXACT [ChEBI:]
synonym: "C10H8O" RELATED FORMULA [ChEBI:]
synonym: "O1C2C=Cc3ccccc3C12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQIJIALOJPIKGX-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1342398 "Beilstein Registry Number"
xref: ChemIDplus:17180-88-0 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "(+)-1R,2S-Naphthalene epoxide" EXACT [ChEBI:]
synonym: "(1R,2S)-Naphthalene epoxide" EXACT [KEGG COMPOUND:]
synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1[C@H]2C=Cc3ccccc3[C@@H]12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O/c1-2-4-8-7(3-1)5-6-9-10(8)11-9/h1-6,9-10H/t9-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQIJIALOJPIKGX-VHSXEESVBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:73136-20-6 "CAS Registry Number"
xref: Beilstein:4662168 "Beilstein Registry Number"
xref: KEGG COMPOUND:73136-20-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14786 "KEGG COMPOUND"
is_a: CHEBI:52431

[Term]
id: CHEBI:31249
name: azulene
def: "An azulene that has formula C10H8." []
synonym: "Azulen" EXACT [ChEBI:]
synonym: "Azulene" EXACT [KEGG COMPOUND:]
synonym: "azulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopentacycloheptene" EXACT [NIST Chemistry WebBook:]
synonym: "C10H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cccc2cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUFNKYGDVFVPHO-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13392 "KEGG COMPOUND"
xref: KEGG COMPOUND:275-51-4 "CAS Registry Number"
xref: Beilstein:969517 "Beilstein Registry Number"
xref: Gmelin:102129 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:275-51-4 "CAS Registry Number"
xref: ChemIDplus:275-51-4 "CAS Registry Number"
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:422258
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" EXACT [ChemIDplus:]
synonym: "indonaphthene" EXACT [ChemIDplus:]
synonym: "INDENE" EXACT [MSDchem:]
synonym: "C9H8" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBYIRNPNPLQARY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:95-13-6 "CAS Registry Number"
xref: Beilstein:635873 "Beilstein Registry Number"
xref: ChemIDplus:95-13-6 "CAS Registry Number"
xref: Gmelin:27265 "Gmelin Registry Number"
xref: MSDchem:DEN "MSDchem"
is_a: CHEBI:35426
is_a: CHEBI:37910

[Term]
id: CHEBI:33052
name: 1H-inden-1-ylidene
synonym: "1H-inden-1-ylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6" RELATED FORMULA [ChEBI:]
synonym: "[C]1C=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6/c1-2-5-9-7-3-6-8(9)4-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRBHURBJIHILRI-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7420867 "Beilstein Registry Number"
xref: Beilstein:2515168 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:41921

[Term]
id: CHEBI:34785
name: heptachlor
alt_id: CHEBI:428203
def: "A cyclodiene organochlorine insecticide that has formula C10H5Cl7." []
synonym: "Heptachlor" EXACT [KEGG COMPOUND:]
synonym: "Heptamul" EXACT [NIST Chemistry WebBook:]
synonym: "Heptachlorane" EXACT [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" EXACT [ChemIDplus:]
synonym: "1,5,7,8,9,10,10-heptachlorotricyclo[5.2.1.0(2,6)]deca-3,8-diene" EXACT [IUPAC:]
synonym: "1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene" EXACT [ChemIDplus:]
synonym: "C10H5Cl7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRCCEHPWNOQAEU-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:76-44-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:76-44-8 "CAS Registry Number"
xref: Beilstein:2058523 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14185 "KEGG COMPOUND"
xref: ChemIDplus:76-44-8 "CAS Registry Number"
relationship: has_role CHEBI:38999
is_a: CHEBI:23457
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:33282
relationship: has_parent_hydride CHEBI:41921

[Term]
id: CHEBI:33079
name: biphenylene
def: "An ortho-fused tricyclic hydrocarbon that has formula C12H8." []
synonym: "biphenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenylene" EXACT [ChemIDplus:]
synonym: "dibenzocyclobutadiene" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-biphenylene" EXACT [NIST Chemistry WebBook:]
synonym: "cyclobutadibenzene" EXACT [ChemIDplus:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "c1ccc-2c(c1)-c1ccccc-21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFVTZJHWGZSXFD-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1853759 "Beilstein Registry Number"
xref: ChemIDplus:259-79-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:259-79-0 "CAS Registry Number"
xref: Gmelin:27400 "Gmelin Registry Number"
is_a: CHEBI:35296
is_a: CHEBI:37089

[Term]
id: CHEBI:28266
name: fluorene
alt_id: CHEBI:5112
alt_id: CHEBI:116788
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" EXACT [NIST Chemistry WebBook:]
synonym: "Fluoren" EXACT [ChEBI:]
synonym: "Diphenylenemethane" EXACT [KEGG COMPOUND:]
synonym: "Fluorene" EXACT [KEGG COMPOUND:]
synonym: "2,2'-Methylenebiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C13H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1c2ccccc2-c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIHNNTQXNPWCJQ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:86-73-7 "CAS Registry Number"
xref: ChemIDplus:86-73-7 "CAS Registry Number"
xref: Beilstein:1363491 "Beilstein Registry Number"
xref: Gmelin:28451 "Gmelin Registry Number"
xref: KEGG COMPOUND:86-73-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07715 "KEGG COMPOUND"
xref: ChEBI:c0388 "UM-BBD compID"
is_a: CHEBI:35296
is_a: CHEBI:37089

[Term]
id: CHEBI:17356
name: 2-acetamidofluorene
alt_id: CHEBI:234083
alt_id: CHEBI:11494
alt_id: CHEBI:40645
alt_id: CHEBI:981
alt_id: CHEBI:19431
def: "A 2-acetamidofluorene that has formula C15H13NO." []
synonym: "N-(9H-fluoren-2-yl)acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-FAA" EXACT [NIST Chemistry WebBook:]
synonym: "2-AAF" EXACT [NIST Chemistry WebBook:]
synonym: "N-fluoren-2-ylacetamide" EXACT [NIST Chemistry WebBook:]
synonym: "2-Acetamidofluorene" EXACT [KEGG COMPOUND:]
synonym: "N-2-Fluorenylacetamide" EXACT [KEGG COMPOUND:]
synonym: "C15H13NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc-2c(Cc3ccccc-23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZIHNRWJTSTCEX-WYUMXYHSCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2807677 "Beilstein Registry Number"
xref: ChemIDplus:53-96-3 "CAS Registry Number"
xref: KEGG COMPOUND:53-96-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02778 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:53-96-3 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:28266
is_a: CHEBI:19432

[Term]
id: CHEBI:1224
name: 2-nitrofluorene
alt_id: CHEBI:377171
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" EXACT [ChemIDplus:]
synonym: "C13H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N(=O)c1ccc-2c(Cc3ccccc-23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFOHWECQTFIEIX-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1877983 "Beilstein Registry Number"
xref: ChemIDplus:607-57-8 "CAS Registry Number"
xref: KEGG COMPOUND:C10923 "KEGG COMPOUND"
xref: KEGG COMPOUND:607-57-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28266
is_a: CHEBI:51132

[Term]
id: CHEBI:24059
name: fluorenes
relationship: has_role CHEBI:35703
relationship: has_parent_hydride CHEBI:28266

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEUONYFZDLXHIB-AAEUAGOBBU" EXACT 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:149238
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" EXACT [ChemIDplus:]
synonym: "2-(N-Acetylhydroxylamino)fluorene" EXACT [ChemIDplus:]
synonym: "N-(9H-fluoren-2-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(N-Hydroxyacetamido)fluorene" EXACT [ChemIDplus:]
synonym: "Hydroxyacetylaminofluorene" EXACT [ChemIDplus:]
synonym: "Fluorenyl-2-acethydroxamic acid" EXACT [ChemIDplus:]
synonym: "N-Fluoren-2-ylacetohydroxamic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOKUIEGXJHVFDV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:53-95-2 "CAS Registry Number"
xref: KEGG COMPOUND:C03954 "KEGG COMPOUND"
is_a: CHEBI:19432

[Term]
id: CHEBI:16904
name: fluoren-9-ol
alt_id: CHEBI:24055
alt_id: CHEBI:5110
alt_id: CHEBI:14269
def: "A fluorene that has formula C13H10O." []
synonym: "9H-fluoren-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-hydroxyfluorene" EXACT [ChEBI:]
synonym: "9-fluorenol" EXACT [ChEBI:]
synonym: "9-Fluorenol" EXACT [KEGG COMPOUND:]
synonym: "Diphenylene carbinol" EXACT [KEGG COMPOUND:]
synonym: "9-Hydroxyfluorene" EXACT [KEGG COMPOUND:]
synonym: "Fluoren-9-ol" EXACT [KEGG COMPOUND:]
synonym: "fluoren-9-ol" EXACT [UniProt:]
synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1c2ccccc2-c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFMVESZOYKHDBJ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0389 "UM-BBD compID"
xref: KEGG COMPOUND:C06711 "KEGG COMPOUND"
xref: KEGG COMPOUND:1689-64-1 "CAS Registry Number"
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: "A fluoren-9-one that has formula C13H8O." []
synonym: "9H-fluoren-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoren-9-one" EXACT [UniProt:]
synonym: "9-Fluorenone" EXACT [KEGG COMPOUND:]
synonym: "Fluoren-9-one" EXACT [KEGG COMPOUND:]
synonym: "9-fluorenone" EXACT [ChEBI:]
synonym: "C13H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1c2ccccc2-c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLQWCDOCJODRMT-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06712 "KEGG COMPOUND"
xref: KEGG COMPOUND:486-25-9 "CAS Registry Number"
xref: ChEBI:c0390 "UM-BBD compID"
is_a: CHEBI:24057

[Term]
id: CHEBI:24657
name: hydroxy-9-fluorenone
is_a: CHEBI:24059

[Term]
id: CHEBI:27473
name: 3,4-Dihydroxy-3,4-dihydro-9-fluorenone
alt_id: CHEBI:1375
alt_id: CHEBI:19875
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: hydroxyfluorene
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQLOWXRDVDYRGA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0399 "UM-BBD compID"
xref: KEGG COMPOUND:42523-11-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07724 "KEGG COMPOUND"
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" EXACT [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" EXACT [ChEBI:]
synonym: "5H-dibenzo[a,d][7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccccc2C=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H12/c1-3-7-14-11-15-8-4-2-6-13(15)10-9-12(14)5-1/h1-10H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPJORFLSOJAUNL-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35641

[Term]
id: CHEBI:7640
name: nortriptyline
alt_id: CHEBI:102262
def: "A tricyclic antidepressant that has formula C19H21N." []
synonym: "10,11-dihydro-N-methyl-5H-dibenzo[a,d]cycloheptene-Delta(5,gamma)-propylamine" EXACT [NIST Chemistry WebBook:]
synonym: "Noritren" EXACT [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "Aventyl" EXACT [ChemIDplus:]
synonym: "Ateben" EXACT [ChemIDplus:]
synonym: "desmethylamitriptyline" EXACT [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Avantyl" EXACT [ChemIDplus:]
synonym: "demethylamitriptyline" EXACT [ChemIDplus:]
synonym: "Sensaval" EXACT [ChemIDplus:]
synonym: "Psychostyl" EXACT [NIST Chemistry WebBook:]
synonym: "Nortriptyline" EXACT [KEGG COMPOUND:]
synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCC=C1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:72-69-5 "CAS Registry Number"
xref: KEGG COMPOUND:72-69-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07274 "KEGG COMPOUND"
xref: ChemIDplus:72-69-5 "CAS Registry Number"
xref: ChemIDplus:2216786 "Beilstein Registry Number"
is_a: CHEBI:36809
relationship: has_parent_hydride CHEBI:35642

[Term]
id: CHEBI:8597
name: protriptyline
alt_id: CHEBI:128112
def: "A tricyclic antidepressant that has formula C19H21N." []
synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propylamine" EXACT [NIST Chemistry WebBook:]
synonym: "7-(3-methylaminopropyl)-1,2:5,6-dibenzocycloheptatriene" EXACT [ChemIDplus:]
synonym: "3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "amimetilina" EXACT [ChemIDplus:]
synonym: "5-(3-methylaminopropyl)-5H-dibenzo[a,d]cycloheptene" EXACT [NIST Chemistry WebBook:]
synonym: "Protriptyline" EXACT [KEGG COMPOUND:]
synonym: "3-(5H-dibenzo[a,d]cyclohepten-5-yl)-N-methyl-1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "N-methyl-5H-dibenzo[a,d]cycloheptene-5-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "C19H21N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCC1c2ccccc2C=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWPIARFWQZKAIA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2217411 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:438-60-8 "CAS Registry Number"
xref: ChemIDplus:438-60-8 "CAS Registry Number"
xref: KEGG COMPOUND:438-60-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07408 "KEGG COMPOUND"
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
alt_id: CHEBI:167104
def: "A polycyclic aromatic hydrocarbon composed of three fused benzene rings which takes its name from the two terms 'phenyl' and 'anthracene.'" []
synonym: "Phenanthren" EXACT [ChemIDplus:]
synonym: "phenanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHENANTHRENE" EXACT [MSDchem:]
synonym: "Phenanthracene" EXACT [KEGG COMPOUND:]
synonym: "Phenanthrene" EXACT [KEGG COMPOUND:]
synonym: "C14H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)ccc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNPNZTXNASCQKK-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85-01-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:85-01-8 "CAS Registry Number"
xref: Beilstein:1905428 "Beilstein Registry Number"
xref: Gmelin:28699 "Gmelin Registry Number"
xref: MSDchem:PEY "MSDchem"
xref: KEGG COMPOUND:C11422 "KEGG COMPOUND"
xref: KEGG COMPOUND:85-01-8 "CAS Registry Number"
xref: ChEBI:c0431 "UM-BBD compID"
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-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKENRHXGDUPTEM-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:306-91-2 "CAS Registry Number"
xref: Beilstein:2514226 "Beilstein Registry Number"
relationship: has_role CHEBI:37338
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" EXACT [KEGG COMPOUND:]
synonym: "Dibenz[a,h]anthracene" EXACT [KEGG COMPOUND:]
synonym: "C22H14" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)ccc1cc3c(ccc4ccccc34)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHRCREOYAASXPZ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53-70-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:53-70-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14325 "KEGG COMPOUND"
xref: KEGG COMPOUND:53-70-3 "CAS Registry Number"
is_a: CHEBI:35296
relationship: has_role CHEBI:25435

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDJONNIVGBHMQI-UHFFFAOYAL" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTFQBTLMPISHTA-UHFFFAOYAH" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACJRMEVDTSKFDP-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:222-75-3 "CAS Registry Number"
xref: Beilstein:2295588 "Beilstein Registry Number"
xref: ChemIDplus:222-75-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKIFBGYEEVFWTJ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:222-78-6 "CAS Registry Number"
xref: Beilstein:2282895 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:222-78-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C22H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3c(ccc4cc5ccccc5cc34)cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQQSUOJIMKJQHS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2051200 "Beilstein Registry Number"
xref: ChemIDplus:222-93-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:222-93-5 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "beta,beta-binaphthyleneethene" EXACT [NIST Chemistry WebBook:]
synonym: "picene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-benzchrysene" EXACT [ChemIDplus:]
synonym: "C22H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBROPGWFBFCKAG-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:213-46-7 "CAS Registry Number"
xref: ChemIDplus:1912414 "Beilstein Registry Number"
xref: ChemIDplus:213-46-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXHSCLHPAXBJGN-VRPJMXLBBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2548315 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOAKQZUXUXSOTC-QYONKELQBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2550013 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGXOVVAJURGPLL-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2059933 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:196-62-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTQYWNARBMKMCX-LEYBOLSUBU" EXACT InChIKey [ChEBI:]
xref: Gmelin:1478560 "Gmelin Registry Number"
xref: Beilstein:1970701 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OANQELUUJGCUOQ-GJGIIVRWBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2063796 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Benzanthrazen" EXACT [ChemIDplus:]
synonym: "2,3-benzphenanthrene" EXACT [ChemIDplus:]
synonym: "tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthanthracene" EXACT [ChemIDplus:]
synonym: "1,2-Benzanthracene" EXACT [KEGG COMPOUND:]
synonym: "Benz[a]anthracene" EXACT [KEGG COMPOUND:]
synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cc3c(ccc4ccccc34)cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXBHBZVCASKNBY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7561049 "PubMed citation"
xref: Patent:DE481819 "Patent"
xref: Patent:DE486766 "Patent"
xref: Gmelin:244702 "Gmelin Registry Number"
xref: Beilstein:1909298 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:56-55-3 "CAS Registry Number"
xref: ChemIDplus:56-55-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14317 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-55-3 "CAS Registry Number"
is_a: CHEBI:35296
is_a: CHEBI:51067

[Term]
id: CHEBI:51687
name: chrysene
alt_id: CHEBI:34639
alt_id: CHEBI:237126
alt_id: CHEBI:33087
def: "An ortho-fused polycyclic arene that has formula C18H12." []
synonym: "1,2-Benzophenanthrene" EXACT [KEGG COMPOUND:]
synonym: "Chrysene" EXACT [KEGG COMPOUND:]
synonym: "Benz[a]phenanthrene" EXACT [KEGG COMPOUND:]
synonym: "chrysene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysen" EXACT [ChEBI:]
synonym: "1,2,5,6-dibenzonaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[a]phenanthrene" EXACT [NIST Chemistry WebBook:]
synonym: "C18H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)ccc3c4ccccc4ccc23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDECIBYCCFPHNR-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14222 "KEGG COMPOUND"
xref: KEGG COMPOUND:218-01-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:218-01-9 "CAS Registry Number"
xref: ChemIDplus:218-01-9 "CAS Registry Number"
xref: Beilstein:1909297 "Beilstein Registry Number"
xref: Gmelin:262600 "Gmelin Registry Number"
is_a: CHEBI:35296

[Term]
id: CHEBI:33080
name: triphenylene
def: "An ortho-fused polycyclic arene that has formula C18H12." []
synonym: "9,10-benzophenanthrene" EXACT [NIST Chemistry WebBook:]
synonym: "triphenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "isochrysene" EXACT [NIST Chemistry WebBook:]
synonym: "C18H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)c1ccccc1c1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLGBZMMZGDRARJ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:217-59-4 "CAS Registry Number"
xref: Gmelin:281369 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:217-59-4 "CAS Registry Number"
xref: Beilstein:1342908 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZFTXMNGGSHPNU-UHFFFAOYAK" EXACT 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" EXACT [ChemIDplus:]
synonym: "7,12-DMBA" EXACT [NIST Chemistry WebBook:]
synonym: "6,7-Dimethyl-1,2-benzanthracene" EXACT [ChemIDplus:]
synonym: "7,12-Dimethylbenzanthracene" EXACT [ChemIDplus:]
synonym: "7,12-Dimethylbenzanthrancene" EXACT [ChemIDplus:]
synonym: "9,10-Dimethyl-1,2-benzanthrazen" EXACT [ChemIDplus:]
synonym: "9,10-Dimethylbenz(a)anthracene" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Dimethyl-2,3-benzphenanthrene" EXACT [NIST Chemistry WebBook:]
synonym: "9,10-Dimethyl-1,2-benzanthracene" EXACT [ChemIDplus:]
synonym: "7,12-Dimethyl-1,2-benzanthracene" EXACT [ChemIDplus:]
synonym: "7,12-Dimethyl-1:2-benz(a)anthracene" EXACT [ChemIDplus:]
synonym: "7,12-dimethylbenzo[a]anthracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,12-dimethylbenzo[a]anthracene" RELATED [ChEBI:]
synonym: "DMBA" EXACT [ChEBI:]
synonym: "C20H16" RELATED FORMULA [ChEBI:]
synonym: "Cc1c2ccccc2c(C)c2c1ccc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARSRBNBHOADGJU-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7561049 "PubMed citation"
xref: ChemIDplus:57-97-6 "CAS Registry Number"
xref: Beilstein:1912135 "Beilstein Registry Number"
xref: Gmelin:263937 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:57-97-6 "CAS Registry Number"
is_a: CHEBI:51067
relationship: has_role CHEBI:50903
is_a: CHEBI:35296

[Term]
id: CHEBI:35300
name: ortho- and peri-fused polycyclic arene
synonym: "ortho- and peri-fused polycyclic arenes" EXACT [ChEBI:]
is_a: CHEBI:33639
is_a: CHEBI:33848

[Term]
id: CHEBI:33081
name: acenaphthylene
def: "An acenaphthylene that has formula C12H8." []
synonym: "acenaphthylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopenta[de]naphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "c1cc2C=Cc3cccc(c1)c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXGDTGSAIMULJN-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:208-96-8 "CAS Registry Number"
xref: ChemIDplus:208-96-8 "CAS Registry Number"
xref: Beilstein:774092 "Beilstein Registry Number"
xref: Gmelin:102938 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1H-benzonaphthene" EXACT [NIST Chemistry WebBook:]
synonym: "phenalene" EXACT [ChemIDplus:]
synonym: "1H-phenalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H10" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2cccc3cccc1c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDJOIMJURHQYDW-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:203-80-5 "CAS Registry Number"
xref: Beilstein:1858040 "Beilstein Registry Number"
xref: Gmelin:747032 "Gmelin Registry Number"
xref: ChemIDplus:203-80-5 "CAS Registry Number"
is_a: CHEBI:35300
is_a: CHEBI:51120

[Term]
id: CHEBI:33083
name: fluoranthene
alt_id: CHEBI:374527
def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." []
synonym: "benzo[jk]fluorene" EXACT [NIST Chemistry WebBook:]
synonym: "fluoranthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10" RELATED FORMULA [ChEBI:]
synonym: "c1ccc-2c(c1)-c1cccc3cccc-2c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVEPBJHOBDJJJI-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:262216 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:206-44-0 "CAS Registry Number"
xref: ChemIDplus:206-44-0 "CAS Registry Number"
xref: Beilstein:1907918 "Beilstein Registry Number"
is_a: CHEBI:35300

[Term]
id: CHEBI:48302
name: 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene
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" EXACT [Patent:]
synonym: "C56H56Br2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCc1ccc(cc1)-c1c(-c2ccc(CCCCCCCC)cc2)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPJKLKNFAIAUMU-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Patent:WO2006114364 "Patent"
relationship: has_parent_hydride CHEBI:33083

[Term]
id: CHEBI:48301
name: 7,10-bis(4-bromophenyl)-8,9-diphenylfluoranthene
synonym: "7,10-bis-(4-bromo-phenyl)-8,9-diphenyl-fluoranthen" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGZZVDYUQJYNBR-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Patent:WO2006114364 "Patent"
relationship: has_parent_hydride CHEBI:33083

[Term]
id: CHEBI:48303
name: 7,10-bis(4-bromophenyl)-8-nonyl-9-octylfluoranthene
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" EXACT [Patent:]
synonym: "C45H50Br2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCc1c(CCCCCCCC)c(-c2ccc(Br)cc2)c2-c3cccc4cccc(-c2c1-c1ccc(Br)cc1)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFHSRKRLTIOEAE-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Patent:WO2006114364 "Patent"
relationship: has_parent_hydride CHEBI:33083

[Term]
id: CHEBI:33085
name: acephenanthrylene
def: "An ortho- and peri-fused polycyclic arene that has formula C16H10." []
synonym: "4,5-benzoacenaphthylene" EXACT [ChemIDplus:]
synonym: "acephenanthrylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)cc1C=Cc3cccc2c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H10/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15(14)16(11)13/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQFPKRNUGBRTAR-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:201-06-9 "CAS Registry Number"
xref: ChemIDplus:2247468 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:201-06-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H10/c1-2-7-14-12(4-1)10-13-6-3-5-11-8-9-15(14)16(11)13/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDPAVWAQGBGGHD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:202-03-9 "CAS Registry Number"
xref: ChemIDplus:3603293 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:202-03-9 "CAS Registry Number"
xref: Gmelin:1606293 "Gmelin Registry Number"
is_a: CHEBI:35300

[Term]
id: CHEBI:34342
name: 3-methylcholanthrene
alt_id: CHEBI:159650
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" EXACT [IUPAC:]
synonym: "MC" EXACT [ChemIDplus:]
synonym: "1,2-Dihydro-3-methylbenz(j)aceanthrylene" EXACT [ChemIDplus:]
synonym: "3-methyl-1,2-dihydrocyclopenta[ij]tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "20-Methylcholanthrene" EXACT [NIST Chemistry WebBook:]
synonym: "20-MC" EXACT [ChemIDplus:]
synonym: "Methylcholanthrene" EXACT [ChemIDplus:]
synonym: "3-MCA" EXACT [ChemIDplus:]
synonym: "20-Methylcholanthrene" EXACT [ChemIDplus:]
synonym: "3-MC" EXACT [ChemIDplus:]
synonym: "MCA" EXACT [ChemIDplus:]
synonym: "C21H16" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPQNQXQZIWHJRB-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7561049 "PubMed citation"
xref: Beilstein:1913890 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:56-49-5 "CAS Registry Number"
xref: KEGG COMPOUND:56-49-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14470 "KEGG COMPOUND"
xref: ChemIDplus:56-49-5 "CAS Registry Number"
is_a: CHEBI:35300
relationship: has_role CHEBI:50903

[Term]
id: CHEBI:34565
name: benzo[b]fluoranthene
def: "An ortho- and peri-fused polycyclic arene that has formula C20H12." []
synonym: "BF" EXACT [ChEBI:]
synonym: "B(b)F" EXACT [ChemIDplus:]
synonym: "Benzo[b]fluoranthene" EXACT [KEGG COMPOUND:]
synonym: "2,3-Benzfluoranthene" EXACT [ChemIDplus:]
synonym: "3,4-Benzfluoranthene" EXACT [KEGG COMPOUND:]
synonym: "benzo[e]acephenanthrylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Benzofluoranthene" EXACT [ChemIDplus:]
synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc-2c(c1)-c1cccc3c4ccccc4cc-2c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTOVXSOBNPWTSH-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:205-99-2 "CAS Registry Number"
xref: Beilstein:1872553 "Beilstein Registry Number"
xref: KEGG COMPOUND:205-99-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:205-99-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14320 "KEGG COMPOUND"
relationship: has_role CHEBI:25435
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" EXACT [ChemIDplus:]
synonym: "DBP" EXACT [ChEBI:]
synonym: "1,2:3,4-Dibenzopyrene" EXACT [ChemIDplus:]
synonym: "2,3:4,5-Dibenzopyrene" EXACT [ChemIDplus:]
synonym: "4,5,6,7-Dibenzpyrene" EXACT [ChemIDplus:]
synonym: "Dibenzo[def,p]chrysene" EXACT [NIST Chemistry WebBook:]
synonym: "naphtho[1,2,3,4-pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3,4-Dibenzpyrene" EXACT [ChemIDplus:]
synonym: "1,2:9,10-Dibenzopyrene" EXACT [NIST Chemistry WebBook:]
synonym: "Dibenzo(d,e,f,p)chrysene" EXACT [ChemIDplus:]
synonym: "Db(a,l)p" EXACT [ChemIDplus:]
synonym: "C24H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNTHRSHGARDABO-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:191-30-0 "CAS Registry Number"
xref: Beilstein:2054068 "Beilstein Registry Number"
xref: ChemIDplus:191-30-0 "CAS Registry Number"
relationship: has_role CHEBI:25435
is_a: CHEBI:35300

[Term]
id: CHEBI:29863
name: coronene
def: "An ortho- and peri-fused polycyclic arene that has formula C24H12." []
synonym: "hexabenzobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "coronene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H12" RELATED FORMULA [ChEBI:]
synonym: "c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPUGDVKSAQVFFS-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:191-07-1 "CAS Registry Number"
xref: ChemIDplus:191-07-1 "CAS Registry Number"
xref: Gmelin:286459 "Gmelin Registry Number"
xref: Beilstein:658468 "Beilstein Registry Number"
is_a: CHEBI:35300

[Term]
id: CHEBI:29861
name: perylene
def: "An ortho- and peri-fused polycyclic arene that has formula C20H12." []
synonym: "Perylen" EXACT [ChEBI:]
synonym: "peri-dinaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "dibenz[de,kl]anthracene" EXACT [NIST Chemistry WebBook:]
synonym: "perilene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-perylene" EXACT [ChemIDplus:]
synonym: "perylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H12" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cccc3c4cccc5cccc(c(c1)c23)c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSHWQDPOILHKBI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:104944 "Gmelin Registry Number"
xref: ChemIDplus:198-55-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:198-55-0 "CAS Registry Number"
xref: Beilstein:1911335 "Beilstein Registry Number"
is_a: CHEBI:35300

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSQODMMMSXHVCN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:190-26-1 "CAS Registry Number"
xref: ChemIDplus:190-26-1 "CAS Registry Number"
xref: Beilstein:1893486 "Beilstein Registry Number"
xref: Gmelin:1621193 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNKHTYQPVMAJSF-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1915988 "Beilstein Registry Number"
xref: ChemIDplus:191-13-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:191-13-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMKFBRKHHLWKDB-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:197-61-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:197-61-5 "CAS Registry Number"
xref: Beilstein:1914846 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C18H12" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cccc4cccc(cc2c1)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DIJNSQQKNIVDPV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:206-92-8 "CAS Registry Number"
xref: Beilstein:1866100 "Beilstein Registry Number"
is_a: CHEBI:35300

[Term]
id: CHEBI:39106
name: pyrene
alt_id: CHEBI:116585
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" EXACT [NIST Chemistry WebBook:]
synonym: "Pyren" EXACT [ChemIDplus:]
synonym: "pyrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-pyrene" EXACT [NIST Chemistry WebBook:]
synonym: "C16H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cc2ccc3cccc4ccc(c1)c2c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBEAQIROQSPTKN-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7561049 "PubMed citation"
xref: KEGG COMPOUND:C14335 "KEGG COMPOUND"
xref: KEGG COMPOUND:129-00-0 "CAS Registry Number"
xref: ChemIDplus:129-00-0 "CAS Registry Number"
xref: Beilstein:1307225 "Beilstein Registry Number"
xref: Gmelin:84203 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:129-00-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AISVOBZYODPANH-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2247523 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C48H24" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYPKKLUFDMGLAC-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2198243 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C28H14" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3cccc4c5cccc6cc7cccc8c(c1)c2c(c34)c(c78)c56" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYQHWGXLBQHJST-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:190-39-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:190-39-6 "CAS Registry Number"
xref: Beilstein:2059422 "Beilstein Registry Number"
is_a: CHEBI:35300

[Term]
id: CHEBI:5835
name: hypericin
alt_id: CHEBI:136295
def: "A carbopolycyclic compound that has formula C30H16O8." []
synonym: "1:6:8:10:11:13-hexahydroxy-3:4-dimethyl-meso-naphthodianthrene-7:14-dione" EXACT [Patent:]
synonym: "hipericina" EXACT [ChEBI:]
synonym: "Hypericin" EXACT [KEGG COMPOUND:]
synonym: "Hyperizin" EXACT [ChEBI:]
synonym: "hypericum red" EXACT [ChemIDplus:]
synonym: "hypericine" EXACT [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)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTXNYTINYBABQR-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK13040001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C07606 "KEGG COMPOUND"
xref: Patent:US2707704 "Patent"
xref: Beilstein:1917913 "Beilstein Registry Number"
xref: Gmelin:926160 "Gmelin Registry Number"
xref: KEGG COMPOUND:548-04-9 "CAS Registry Number"
xref: ChemIDplus:548-04-9 "CAS Registry Number"
is_a: CHEBI:35294
relationship: has_parent_hydride CHEBI:49267
relationship: has_role CHEBI:35469

[Term]
id: CHEBI:29865
name: benzo[a]pyrene
alt_id: CHEBI:22716
alt_id: CHEBI:143687
alt_id: CHEBI:3045
def: "An ortho- and peri-fused polycyclic arene consisting of five fused benzene rings." []
synonym: "(B(a)P)" EXACT [ChEBI:]
synonym: "3,4-Benzopyrene" EXACT [NIST Chemistry WebBook:]
synonym: "BP" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[pqr]tetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzo(a)pyrene" EXACT [ChemIDplus:]
synonym: "benzo[def]chrysene" EXACT [ChEBI:]
synonym: "3,4-Benzpyrene" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-BP" EXACT [NIST Chemistry WebBook:]
synonym: "Benzpyrene" EXACT [KEGG COMPOUND:]
synonym: "Benzo[a]pyrene" EXACT [KEGG COMPOUND:]
synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMMWHPNWAFZXNH-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7561049 "PubMed citation"
xref: Gmelin:262573 "Gmelin Registry Number"
xref: ChemIDplus:50-32-8 "CAS Registry Number"
xref: Beilstein:1911333 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:50-32-8 "CAS Registry Number"
xref: KEGG COMPOUND:50-32-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07535 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Benzo(a)pyrene diol epoxide" EXACT [ChemIDplus:]
synonym: "BP 7,8-Diol-9,10-epoxide 2" EXACT [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" EXACT [ChemIDplus:]
synonym: "C20H14O3" RELATED FORMULA [ChEBI:]
synonym: "OC1C(O)c2cc3ccc4cccc5ccc(c2C2OC12)c3c45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQEPMTIXHXSFOR-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1353131 "Beilstein Registry Number"
xref: ChemIDplus:58917-67-2 "CAS Registry Number"
relationship: has_role CHEBI:24853
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" EXACT [ChemIDplus:]
synonym: "4,5-Benzpyrene" EXACT [ChemIDplus:]
synonym: "benzo[e]pyrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-Benzpyrene" EXACT [ChemIDplus:]
synonym: "B(e)P" EXACT [ChemIDplus:]
synonym: "Benzo(l)pyrene" EXACT [ChemIDplus:]
synonym: "Benzo[e]pyrene" EXACT [KEGG COMPOUND:]
synonym: "4,5-Benzopyrene" EXACT [ChemIDplus:]
synonym: "1,2-Benzpyrene" EXACT [KEGG COMPOUND:]
synonym: "Benzo(e)pyrene" EXACT [ChemIDplus:]
synonym: "C20H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)c1cccc3ccc4cccc2c4c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXVHTIQJNYSSKO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7561049 "PubMed citation"
xref: Beilstein:1911334 "Beilstein Registry Number"
is_a: CHEBI:35300
relationship: has_role CHEBI:25435
relationship: has_role CHEBI:50903

[Term]
id: CHEBI:50074
name: terrylene
def: "An ortho- and peri-fused polycyclic arene that has formula C30H16." []
synonym: "chalkacene" EXACT [ChemIDplus:]
synonym: "Terrylen" EXACT [ChEBI:]
synonym: "tribenzo[de,kl,rst]pentaphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C30H16" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cccc3c4ccc5c6cccc7cccc(c8ccc(c(c1)c23)c4c58)c67" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIGSSBUECAXJBO-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:188-72-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:188-72-7 "CAS Registry Number"
xref: Beilstein:1890317 "Beilstein Registry Number"
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%18cc1c%19c2c%20c3c%21c4c5c%22c6c%23c7c8c%24c9c%25c%10c%11c%26c%12c%27c%13c%14c%28c%15c%29c%16c%17c%30c%18c%19c%31c%20c%32c%21c%22c%33c%23c%24c%34c%25c%26c%35c%27c%28c%36c%29c%30c%31c%37c%32c%33c%34c%35c%36%37" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUFSDFDJYHRYPC-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2496419 "Beilstein Registry Number"
xref: Gmelin:2047616 "Gmelin Registry Number"
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%12cc1c%13c2c%14c3c4c%15c5c6c%16c7c8c%17c9c%10c%18c%11c%12c%13c%19c%14c%15c%16c%17c%18%19" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICKDBJSKNOTKDQ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2495518 "Beilstein Registry Number"
xref: Gmelin:2653231 "Gmelin Registry Number"
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%16cc1c%17c2c%18c3c%19c4c5c%20c6c%21c7c8c%22c9c%10c%23c%11c%24c%12c%13c%25c%14c%26c%15c%16c%17c%27c%18c%28c%19c%20c%29c%21c%22c%23c%30c%24c%25c(c%26%27)c%28c%29%30" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGMKMSWTTZJHFL-UHFFFAOYAX" EXACT 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%14cc1c%15c2c%16c3c4c%17c5c%18c6c7c%19c8c9c%20c%10c%11c%21c%12c%22c%13c%14c%15c%23c%16c%17c%24c%18c%19c%20c%21c%24c%22%23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWGPZJNNMXXFQT-UHFFFAOYAT" EXACT 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%10ccc1c%11c2c%12c3c4c%13c5c6c7c%14c8c9c(c%10%11)c%12c%13%14" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYQKNXGEKCVVCL-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:6453338 "Beilstein Registry Number"
xref: Gmelin:2653102 "Gmelin Registry Number"
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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C40H20" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1cc2cccc3c4ccc5c6ccc7c8cccc9cccc(c%10ccc(c%11ccc(c(c1)c23)c4c5%11)c6c7%10)c89" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGVMPKQSTZIOIU-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:188-73-8 "CAS Registry Number"
xref: Beilstein:2067271 "Beilstein Registry Number"
xref: ChemIDplus:188-73-8 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C38H16" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c%11c2c3c(c9c%10%11)c%12c4c5c6c7c8%12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEWSIRCXMVBNRU-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41163-25-1 "CAS Registry Number"
xref: Beilstein:2341984 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:41163-25-1 "CAS Registry Number"
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%10ccc1c%11c2c3c%12c4c%13c5c6c7c8c%13c9c%12c%10%11" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEDMWEAVHLDAAH-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2491635 "Beilstein Registry Number"
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: "c1cc2c3ccc4ccc5c6ccc7ccc8c9ccc1c%10c2c%11c(c9%10)c%12c8c7c6c%12c%13c5c4c3c%11%13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMGQDOOJOCPYIA-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:7604302 "Beilstein Registry Number"
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%12c1c2c%13c(c%11%12)c(c9%10)c(c78)c(c56)c%13c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPYSJPHHGZPDFC-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:96928-78-8 "CAS Registry Number"
xref: Beilstein:6445592 "Beilstein Registry Number"
is_a: CHEBI:35300

[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" EXACT [ChEBI:]
synonym: "calixarenes" RELATED [ChEBI:]
synonym: "calix[n]arene" EXACT [ChEBI:]
is_a: CHEBI:38097
is_a: CHEBI:33658
relationship: has_part CHEBI:35449

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQPLZGRPYWLBPW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4815829 "Beilstein Registry Number"
is_a: CHEBI:51198

[Term]
id: CHEBI:51415
name: calixresorc[4]arene
def: "A calixresorcarene that has formula C28H24O8." []
synonym: "calix[4]resorcinarene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YVGKLVZOQWYWTI-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6675733 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRJAHNNLOBUXBG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4226229 "Beilstein Registry Number"
is_a: CHEBI:51419
relationship: has_functional_parent CHEBI:51415

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MMYYTPYDNCIFJU-UHFFFAOYAX" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOEYZAXKBKAKRO-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2611918 "Beilstein Registry Number"
is_a: CHEBI:51200
relationship: has_parent_hydride CHEBI:51252

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUESIFOHXFULEG-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51416
relationship: has_parent_hydride CHEBI:51252

[Term]
id: CHEBI:51324
name: vinylarene
def: "A vinyl-substituted arene." []
is_a: CHEBI:33658

[Term]
id: CHEBI:27452
name: styrene
alt_id: CHEBI:142653
alt_id: CHEBI:26796
alt_id: CHEBI:9296
def: "A vinylarene that has formula C8H8." []
synonym: "Styrol" EXACT [NIST Chemistry WebBook:]
synonym: "ethenylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Styren" EXACT [NIST Chemistry WebBook:]
synonym: "styrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylethene" EXACT [NIST Chemistry WebBook:]
synonym: "vinylbenzene" EXACT [ChEBI:]
synonym: "Phenylethylene" EXACT [KEGG COMPOUND:]
synonym: "Styrene" EXACT [KEGG COMPOUND:]
synonym: "C8H8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPBRXRYQALVLMV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:2991 "Gmelin Registry Number"
xref: Beilstein:1071236 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:100-42-5 "CAS Registry Number"
xref: ChemIDplus:100-42-5 "CAS Registry Number"
xref: ChEBI:c0115 "UM-BBD compID"
xref: KEGG COMPOUND:C07083 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-42-5 "CAS Registry Number"
is_a: CHEBI:51324
is_a: CHEBI:26799

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6,9H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEIIEWOTAHXGKS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4383-15-7 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:27452
is_a: CHEBI:33823

[Term]
id: CHEBI:35005
name: tetrachlorvinpho
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" EXACT [ChemIDplus:]
synonym: "(Z)-2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" EXACT [ChemIDplus:]
synonym: "Stirophos" EXACT [ChemIDplus:]
synonym: "Tetrachlorvinphos" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "Gardona" EXACT [ChemIDplus:]
synonym: "C10H9Cl4O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(OC)O\\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBCKGWBNUIFUST-YHYXMXQVBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14513 "KEGG COMPOUND"
xref: KEGG COMPOUND:22248-79-9 "CAS Registry Number"
xref: Beilstein:1890909 "Beilstein Registry Number"
xref: ChemIDplus:22248-79-9 "CAS Registry Number"
is_a: CHEBI:37494
is_a: CHEBI:16648
is_a: CHEBI:25708
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:37733
is_a: CHEBI:25705
relationship: has_role CHEBI:22153
relationship: has_functional_parent CHEBI:38961

[Term]
id: CHEBI:1883
name: 4-hydroxystyrene
alt_id: CHEBI:371400
def: "A phenol that has formula C8H8O." []
synonym: "p-Vinylphenol" EXACT [ChemIDplus:]
synonym: "4-Vinylphenol" EXACT [KEGG COMPOUND:]
synonym: "4-ethenylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxystyrene" EXACT [KEGG COMPOUND:]
synonym: "p-Hydroxystyrene" EXACT [ChemIDplus:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(C=C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUGYGGDSWSUORM-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05627 "KEGG COMPOUND"
xref: KEGG COMPOUND:2628-17-3 "CAS Registry Number"
xref: ChemIDplus:2628-17-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:2628-17-3 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:27452

[Term]
id: CHEBI:17907
name: styrene oxide
alt_id: CHEBI:9298
alt_id: CHEBI:26798
alt_id: CHEBI:15124
def: "An epoxide that has formula C8H8O." []
synonym: "1,2-epoxy-1-phenylethane" EXACT [ChemIDplus:]
synonym: "epoxystyrene" EXACT [ChemIDplus:]
synonym: "1-phenyloxirane" EXACT [ChemIDplus:]
synonym: "phenylethylene oxide" EXACT [ChemIDplus:]
synonym: "styryl oxide" EXACT [ChemIDplus:]
synonym: "epoxyethylbenzene" EXACT [ChemIDplus:]
synonym: "phenyl oxirane" EXACT [ChemIDplus:]
synonym: "phenyloxirane" EXACT [ChemIDplus:]
synonym: "alpha,beta-epoxystyrene" EXACT [NIST Chemistry WebBook:]
synonym: "(epoxyethyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "1-phenyl-1,2-epoxyethane" EXACT [ChemIDplus:]
synonym: "styrene epoxide" EXACT [ChemIDplus:]
synonym: "styrene 7,8-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-epoxyethylbenzene" EXACT [ChemIDplus:]
synonym: "2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "styrene-7,8-oxide" EXACT [ChemIDplus:]
synonym: "phenethylene oxide" EXACT [ChemIDplus:]
synonym: "Styrene oxide" EXACT [KEGG COMPOUND:]
synonym: "styrene oxide" EXACT [UniProt:]
synonym: "C8H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1OC1c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWMVMTVKBNGEAK-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:96-09-3 "CAS Registry Number"
xref: Gmelin:50213 "Gmelin Registry Number"
xref: Beilstein:108582 "Beilstein Registry Number"
xref: ChemIDplus:96-09-3 "CAS Registry Number"
xref: KEGG COMPOUND:96-09-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02083 "KEGG COMPOUND"
xref: UM-BBD:c0037 "UM-BBD compID"
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" EXACT [MSDchem:]
synonym: "(2R)-2-phenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(+)-styrene oxide" EXACT [ChemIDplus:]
synonym: "R-phenyloxirane" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-(epoxyethyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "C8H8O" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@@H]1c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWMVMTVKBNGEAK-QMMMGPOBBD" EXACT InChIKey [ChEBI:]
xref: Gmelin:486409 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:20780-53-4 "CAS Registry Number"
xref: Beilstein:1984 "Beilstein Registry Number"
xref: ChemIDplus:20780-53-4 "CAS Registry Number"
xref: MSDchem:RSO "MSDchem"
is_a: CHEBI:17907
relationship: is_enantiomer_of CHEBI:51014

[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" EXACT [ChemIDplus:]
synonym: "S-phenyloxirane" EXACT [ChemIDplus:]
synonym: "C8H8O" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@H]1c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWMVMTVKBNGEAK-MRVPVSSYBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3587977 "Beilstein Registry Number"
xref: ChemIDplus:20780-54-5 "CAS Registry Number"
xref: Gmelin:863570 "Gmelin Registry Number"
is_a: CHEBI:17907
relationship: is_enantiomer_of CHEBI:45389

[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" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "C=Cc1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXYAVSFOJVUIHT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:807353 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:827-54-3 "CAS Registry Number"
xref: ChemIDplus:827-54-3 "CAS Registry Number"
xref: Beilstein:2038190 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "C=Cc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-9H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGGDKDTUCAWDAN-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:826-74-4 "CAS Registry Number"
xref: Beilstein:1209477 "Beilstein Registry Number"
xref: Gmelin:280429 "Gmelin Registry Number"
xref: ChemIDplus:826-74-4 "CAS Registry Number"
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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C4H4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4/c1-2-4-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HWEQKSVYKBUIIK-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1846716 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1120-53-2 "CAS Registry Number"
xref: Gmelin:322920 "Gmelin Registry Number"
is_a: CHEBI:47033

[Term]
id: CHEBI:47034
name: [8]annulene
synonym: "C1=C/C=C\\C=C/C=C\\1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDUIUFJBNGTBMD-BONZMOEMBR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47033

[Term]
id: CHEBI:50189
name: deptropine
alt_id: CHEBI:599499
def: "An annulene that has formula C23H27NO." []
synonym: "3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-8-methyl-8-azabicyclo[3.2.1]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "deptropine" RELATED INN [ChemIDplus:]
synonym: "deptropina" EXACT INN [ChemIDplus:]
synonym: "deptropinum" EXACT INN [ChemIDplus:]
synonym: "C23H27NO" RELATED FORMULA [ChemIDplus:]
synonym: "CN1C2CCC1CC(C2)OC3c4ccccc4CCc5ccccc35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWPODSUQWXAZNC-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1437981 "Beilstein Registry Number"
xref: ChemIDplus:604-51-3 "CAS Registry Number"
is_a: CHEBI:33662
is_a: CHEBI:38295
relationship: has_role CHEBI:50370

[Term]
id: CHEBI:23453
name: cycloalkane
def: "Saturated monocyclic hydrocarbons (with or without side chains)." []
synonym: "cycloparaffin" EXACT [ChEBI:]
synonym: "cyclane" EXACT [ChEBI:]
synonym: "cycloalkanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "cycloalkane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zyklan" EXACT [ChEBI:]
synonym: "cycloalkanes" RELATED [ChEBI:]
synonym: "Zykloalkan" EXACT [ChEBI:]
synonym: "Zykloparaffin" EXACT [ChEBI:]
is_a: CHEBI:33654
is_a: CHEBI:33664

[Term]
id: CHEBI:23452
name: cycloalkane antibiotic
is_a: CHEBI:23453
relationship: has_role CHEBI:22309

[Term]
id: CHEBI:29005
name: cyclohexane
alt_id: CHEBI:4009
alt_id: CHEBI:23472
alt_id: CHEBI:116602
alt_id: CHEBI:41506
def: "A cycloalkane that has formula C6H12." []
synonym: "Zyklohexan" EXACT [ChEBI:]
synonym: "hexamethylene" EXACT [NIST Chemistry WebBook:]
synonym: "hexanaphthene" EXACT [NIST Chemistry WebBook:]
synonym: "hexahydrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "cyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexane" EXACT [KEGG COMPOUND:]
synonym: "CYCLOHEXANE" EXACT [MSDchem:]
synonym: "C6H12" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDTMQSROBMDMFD-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1662 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:110-82-7 "CAS Registry Number"
xref: Beilstein:1900225 "Beilstein Registry Number"
xref: ChemIDplus:110-82-7 "CAS Registry Number"
xref: KEGG COMPOUND:110-82-7 "CAS Registry Number"
xref: KEGG COMPOUND:C11249 "KEGG COMPOUND"
xref: MSDchem:CHX "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8/c1-2-4-3-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMPVIKIVABFJJI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:287-23-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:287-23-0 "CAS Registry Number"
xref: Gmelin:81684 "Gmelin Registry Number"
xref: Beilstein:1900183 "Beilstein Registry Number"
is_a: CHEBI:23453

[Term]
id: CHEBI:31007
name: octafluorocyclobutane
alt_id: CHEBI:598262
def: "A fluorocarbon that has formula C4F8." []
synonym: "Freon 318" EXACT [NIST Chemistry WebBook:]
synonym: "octafluorocyclobutane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Freon C 318" EXACT [NIST Chemistry WebBook:]
synonym: "Freon C-318" EXACT [ChemIDplus:]
synonym: "perfluorocyclobutane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,2,2,3,3,4,4-octafluorocyclobutane" EXACT [NIST Chemistry WebBook:]
synonym: "C4F8" RELATED FORMULA [ChEBI:]
synonym: "FC1(F)C(F)(F)C(F)(F)C1(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCCOBQSFUDVTJQ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:115-25-3 "CAS Registry Number"
xref: Beilstein:1909266 "Beilstein Registry Number"
xref: Gmelin:131113 "Gmelin Registry Number"
xref: ChemIDplus:115-25-3 "CAS Registry Number"
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:30377

[Term]
id: CHEBI:23492
name: cyclopentane
def: "A cyclopentane that has formula C5H10." []
synonym: "pentamethylene" EXACT [NIST Chemistry WebBook:]
synonym: "Zyklopentan" EXACT [ChEBI:]
synonym: "ciclopentano" EXACT [ChEBI:]
synonym: "cyclopentane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclopentan" EXACT [ChEBI:]
synonym: "C5H10" RELATED FORMULA [ChEBI:]
synonym: "C1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10/c1-2-4-5-3-1/h1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGSFGYAAUTVSQA-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1313 "Gmelin Registry Number"
xref: Beilstein:1900195 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:287-92-3 "CAS Registry Number"
xref: ChemIDplus:287-92-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKVVPDHLUHAJNZ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2960533 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C20H40" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKVVPDHLUHAJNZ-PMACEKPBBP" EXACT 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" EXACT [IUPAC:]
synonym: "(8beta)-prostane" EXACT [ChemIDplus:]
synonym: "8-isoprostane" EXACT [ChemIDplus:]
synonym: "8beta-prostane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H40" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCCCCCC)CCC[C@]1([H])CCCCCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKVVPDHLUHAJNZ-UXHICEINBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:155976-51-5 "CAS Registry Number"
is_a: CHEBI:37615

[Term]
id: CHEBI:30365
name: cyclopropane
def: "A cycloalkane that has formula C3H6." []
synonym: "cyclopropanum" EXACT [ChemIDplus:]
synonym: "Cyclopropan" EXACT [ChEBI:]
synonym: "trimethylene" EXACT [NIST Chemistry WebBook:]
synonym: "ciclopropano" EXACT [ChEBI:]
synonym: "Zyklopropan" EXACT [ChEBI:]
synonym: "cyclopropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6" RELATED FORMULA [ChEBI:]
synonym: "C1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6/c1-2-3-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVZWSLJZHVFIQJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:75-19-4 "CAS Registry Number"
xref: ChemIDplus:75-19-4 "CAS Registry Number"
xref: Beilstein:605256 "Beilstein Registry Number"
xref: Gmelin:635 "Gmelin Registry Number"
is_a: CHEBI:23453
relationship: has_role CHEBI:38870
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" EXACT [ChEBI:]
synonym: "von Baeyer hydrocarbons" EXACT [IUPAC:]
is_a: CHEBI:33666

[Term]
id: CHEBI:40519
name: adamantane
alt_id: CHEBI:40514
alt_id: CHEBI:33183
def: "A polycyclic alkane that has formula C10H16." []
synonym: "Adamantan" EXACT [ChEBI:]
synonym: "ADAMANTANE" EXACT [MSDchem:]
synonym: "tricyclo[3.3.1.1(3,7)]decane" EXACT [IUPAC:]
synonym: "adamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H16" RELATED FORMULA [ChemIDplus:]
synonym: "C1C2CC3CC1CC(C2)C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORILYTVJVMAKLC-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:ADM "MSDchem"
xref: ChemIDplus:281-23-2 "CAS Registry Number"
xref: Beilstein:1901173 "Beilstein Registry Number"
xref: Gmelin:26963 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:281-23-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C12H20" RELATED FORMULA [ChEBI:]
synonym: "CC12CC3CC(C1)CC(C)(C3)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWNOIUTVJRWADX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:702-79-4 "CAS Registry Number"
xref: Beilstein:1849176 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:702-79-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "F-1,3-dimethyladamantane" EXACT [ChEBI:]
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" EXACT [IUPAC:]
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" EXACT [ChemIDplus:]
synonym: "FDMA" EXACT [ChEBI:]
synonym: "F-1,3-DMA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRMQIJUOLGKFKS-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2196156 "Beilstein Registry Number"
xref: ChemIDplus:36481-20-6 "CAS Registry Number"
is_a: CHEBI:38824
relationship: has_functional_parent CHEBI:47900

[Term]
id: CHEBI:48579
name: adamantanol
synonym: "adamantanols" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-9,11-12H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUKWRHADVIQZRJ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2499289 "Beilstein Registry Number"
is_a: CHEBI:48579

[Term]
id: CHEBI:39002
name: perfluoroadamantane
def: "A fluorocarbon that has formula C10F16." []
synonym: "hexadecafluoroadamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "FA" EXACT [ChEBI:]
synonym: "F-adamantane" EXACT [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" EXACT [IUPAC:]
synonym: "hexadecafluorotricyclo(3.3.1.1(3,7))decane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRZFEPXEUZSBLA-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:69064-33-1 "CAS Registry Number"
xref: Beilstein:4573810 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZUCFTVAWGRMTQ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:768-91-2 "CAS Registry Number"
xref: Beilstein:1848696 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:768-91-2 "CAS Registry Number"
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" EXACT [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)-" EXACT [ChemIDplus:]
synonym: "FMA" EXACT [ChEBI:]
synonym: "perfluoromethyladamantane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKHMXCIUCCIPOU-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:2315298 "Beilstein Registry Number"
xref: ChemIDplus:60096-00-6 "CAS Registry Number"
is_a: CHEBI:38824
relationship: has_functional_parent CHEBI:39004
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" EXACT [IUPAC:]
synonym: "Cuban" EXACT [ChEBI:]
synonym: "C8H8" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C1C5C2C3C45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXWRERCHRDBNLG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:277-10-1 "CAS Registry Number"
xref: Gmelin:362982 "Gmelin Registry Number"
xref: Beilstein:1901366 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "hexadecahydro-5,2,1,6,3,4-[2,3]butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene" EXACT [NIST Chemistry WebBook:]
synonym: "dodecahedrane" EXACT [NIST Chemistry WebBook:]
synonym: "C20H20" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1C1C6C2C2C3C3C4C4C5C1C1C6C2C3C41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOHPORRAEMMMCX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1326921 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:4493-23-6 "CAS Registry Number"
xref: Beilstein:1880116 "Beilstein Registry Number"
xref: ChemIDplus:4493-23-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4/c1-2-3(1)4(1)2/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJGIHZCEZAZPSP-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2035811 "Beilstein Registry Number"
is_a: CHEBI:33612

[Term]
id: CHEBI:36551
name: tetra-tert-butyltetrahedrane
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" EXACT [NIST Chemistry WebBook:]
synonym: "tetrakis(1,1-dimethylethyl)tricyclo[1.1.0.0(2,4)]butane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMHGFBLEMNQVKR-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:66809-06-1 "CAS Registry Number"
xref: Beilstein:1934041 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36549

[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: "decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene" EXACT [ChemIDplus:]
synonym: "congressane" EXACT [ChemIDplus:]
synonym: "diadamantane" EXACT [NIST Chemistry WebBook:]
synonym: "C14H20" RELATED FORMULA [ChEBI:]
synonym: "C1C2CC3C4CC5CC(C14)C(C2)C3C5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H20/c1-7-2-12-10-4-8-5-11(9(1)10)13(3-7)14(12)6-8/h7-14H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZICQBHNGXDOVJF-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2292-79-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:2292-79-7 "CAS Registry Number"
xref: Beilstein:1904934 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-2-8-6-9-3-4-10(8)5-7(1)9/h7-10H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEVSQVUUXPSWPL-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1919499 "Beilstein Registry Number"
xref: Beilstein:2232311 "Beilstein Registry Number"
is_a: CHEBI:35713

[Term]
id: CHEBI:51119
name: tricyclic hydrocarbon
synonym: "tricyclic hydrocarbons" EXACT [ChEBI:]
is_a: CHEBI:33666

[Term]
id: CHEBI:37089
name: ortho-fused tricyclic hydrocarbon
synonym: "ortho-fused tricyclic hydrocarbons" EXACT [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: "An as-indacene that has formula C12H8." []
synonym: "as-indacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "C1=Cc2c3C=CC=c3ccc2=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8/c1-3-9-7-8-10-4-2-6-12(10)11(9)5-1/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNNXFYIMEYKHBZ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1782598 "Gmelin Registry Number"
xref: Beilstein:2960023 "Beilstein Registry Number"
is_a: CHEBI:51118
is_a: CHEBI:51126

[Term]
id: CHEBI:33057
name: s-indacene
def: "A s-indacene that has formula C12H8." []
synonym: "s-Indazen" EXACT [ChEBI:]
synonym: "s-indacene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8" RELATED FORMULA [ChEBI:]
synonym: "C1=Cc2cc3=CC=Cc3cc2=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8/c1-3-9-7-11-5-2-6-12(11)8-10(9)4-1/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEMQMWWWCBYPOV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1782588 "Gmelin Registry Number"
xref: Beilstein:1925810 "Beilstein Registry Number"
is_a: CHEBI:51118
is_a: CHEBI:51125

[Term]
id: CHEBI:51120
name: ortho- and peri-fused tricyclic hydrocarbon
synonym: "ortho- and peri-fused tricyclic hydrocarbons" EXACT [ChEBI:]
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "cyclohexa-1,3-dien-5-yne" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-benzyne" EXACT [ChemIDplus:]
synonym: "1,2-didehydrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyne" RELATED [NIST Chemistry WebBook:]
synonym: "1,3-cyclohexadien-5-yne" EXACT [ChemIDplus:]
synonym: "C6H4" RELATED FORMULA [ChEBI:]
synonym: "C1=CC#CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4/c1-2-4-6-5-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLYCPFXDDDMZNQ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:277764 "Gmelin Registry Number"
xref: ChemIDplus:462-80-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:462-80-6 "CAS Registry Number"
xref: Beilstein:1071221 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O/c1-8-7-5-3-2-4-6-7/h2-3,5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWRBXCYMNIQNBC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4369639 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O/c1-8-7-5-3-2-4-6-7/h3,5-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJHVOUXZDQIOQT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2960074 "Beilstein Registry Number"
is_a: CHEBI:33667
relationship: has_parent_hydride CHEBI:33668

[Term]
id: CHEBI:51994
name: fulvalene
def: "A fulvalene that has formula C10H8." []
synonym: "fulvaleno" EXACT [IUPAC:]
synonym: "Fulvalen" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H8" RELATED FORMULA [ChEBI:]
synonym: "C1=CC(C=C1)=C1C=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEOSBIMHSUFHQH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2037214 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:91-12-3 "CAS Registry Number"
xref: Gmelin:305994 "Gmelin Registry Number"
is_a: CHEBI:51995
is_a: CHEBI:33663

[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" EXACT [IUPAC:]
synonym: "grupos hidrocarbileno" EXACT [IUPAC:]
synonym: "grupo hidrocarbileno" EXACT [IUPAC:]
synonym: "hydrocarbylene groups" EXACT IUPAC_NAME [IUPAC:]
relationship: is_substituent_group_from CHEBI:24632
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" EXACT [IUPAC:]
synonym: "arenediyl groups" EXACT [IUPAC:]
synonym: "grupos arileno" EXACT [IUPAC:]
synonym: "arylene group" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe arylene" EXACT [IUPAC:]
synonym: "arylene groups" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33471

[Term]
id: CHEBI:30790
name: phenylene group
synonym: "-C6H4-" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:51197
relationship: has_part CHEBI:35449

[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)oc3cccc(c3)oc4cccc(c4)oc5cccc(c5)o2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHOWMEYTMINRGN-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1602072 "Beilstein Registry Number"
is_a: CHEBI:51203

[Term]
id: CHEBI:35450
name: 1,4-phenylene group
synonym: "1,4-phenylene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-phenylene" EXACT [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#" EXACT [IUPAC:]
synonym: "hydrocarbylidyne group" EXACT [IUPAC:]
synonym: "groupe hydrocarbylidyne" EXACT [IUPAC:]
synonym: "hydrocarbylidyne groups" RELATED [ChEBI:]
is_a: CHEBI:33247
relationship: is_substituent_group_from CHEBI:24632

[Term]
id: CHEBI:53182
name: norterpene
def: "Any hydrocarbon formed by loss of a methyl group from a terpene." []
synonym: "nor-terpenes" EXACT [ChEBI:]
synonym: "nor-terpene" EXACT [ChEBI:]
synonym: "norterpenes" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,6,10,14-tetramethylpentadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Norphytan" EXACT [NIST Chemistry WebBook:]
synonym: "Pristan" EXACT [NIST Chemistry WebBook:]
synonym: "Bute hydrocarbon" EXACT [ChemIDplus:]
synonym: "C19H40" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CCCC(C)CCCC(C)CCCC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOJVVFBFDXDTEG-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1921-70-6 "CAS Registry Number"
xref: CiteXplore:9574571 "PubMed citation"
xref: NIST Chemistry WebBook:1921-70-6 "CAS Registry Number"
xref: Beilstein:1720538 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35507

[Term]
id: CHEBI:38482
name: indole alkaloid fundamental parent
synonym: "indole alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38513
name: indolizine alkaloid fundamental parent
synonym: "indolizine alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38514
name: quinoline alkaloid fundamental parent
synonym: "quinoline alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38515
name: isoquinoline alkaloid fundamental parent
synonym: "isoquinoline alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIQZXOFBXJICTD-IHLOFXLRBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1070583 "Beilstein Registry Number"
xref: KEGG COMPOUND:6391-64-6 "CAS Registry Number"
xref: KEGG COMPOUND:C09624 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZSYZRMPLNZZJS-IHLOFXLRBF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38515

[Term]
id: CHEBI:7853
name: oxyacanthine
alt_id: CHEBI:623232
alt_id: CHEBI:623131
synonym: "6,6',7-trimethoxy-2,2'-dimethyloxyacanthan-12'-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxyacanthine" EXACT [KEGG COMPOUND:]
synonym: "oxycanthine" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGNHIFJNOKGSKI-WDYNHAJCBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:548-40-3 "CAS Registry Number"
xref: ChemIDplus:548-40-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09598 "KEGG COMPOUND"
xref: Beilstein:78855 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:36323

[Term]
id: CHEBI:38516
name: steroid alkaloid fundamental parent
synonym: "steroid alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJCSQOSWSRPBOU-XTXNWKRWBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:467-51-6 "CAS Registry Number"
xref: Beilstein:14646 "Beilstein Registry Number"
is_a: CHEBI:38516

[Term]
id: CHEBI:38525
name: terpene alkaloid fundamental parent
synonym: "terpene alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38526
name: quinolizidine alkaloid fundamental parent
synonym: "quinolizidine alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38527
name: benzazepine alkaloid fundamental parent
synonym: "benzazepine alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38528
name: pyridine alkaloid fundamental parent
synonym: "pyridine alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:38529
name: piperidine alkaloid fundamental parent
synonym: "piperidine alkaloid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35506

[Term]
id: CHEBI:35662
name: terpenoid fundamental parent
synonym: "terpenoid fundamental parents" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZGCNPIQWCRGSF-PSHIPCJZBG" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKTUNHQVVRTGNO-XYQAPHKRBJ" EXACT 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" EXACT [IUPAC:]
synonym: "C17H30" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12CCCC[C@]1([H])[C@@]1(C)CCCC(C)(C)[C@]1([H])CC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEWMDAWVOVKZEQ-WBTNSWJXBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2430453 "Beilstein Registry Number"
is_a: CHEBI:35662

[Term]
id: CHEBI:8277
name: podocarpic acid
alt_id: CHEBI:212963
synonym: "(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid" EXACT [IUPAC:]
synonym: "(1S,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-6-hydroxy-1,4a-dimethylphenanthrene-1-carboxylic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJILEYKNALCDDV-UWRKUGPSDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09171 "KEGG COMPOUND"
xref: Beilstein:2220888 "Beilstein Registry Number"
xref: ChemIDplus:5947-49-9 "CAS Registry Number"
xref: KEGG COMPOUND:5947-49-9 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36548

[Term]
id: CHEBI:35794
name: tetrapyrrole fundamental parent
synonym: "tetrapyrrole fundamental parents" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "porphine" EXACT [ChemIDplus:]
synonym: "21H,23H-porphine" EXACT [NIST Chemistry WebBook:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKCAIXNGYQCCAL-CEVVSZFKBA" EXACT InChIKey [ChEBI:]
xref: Gmelin:205920 "Gmelin Registry Number"
xref: KEGG COMPOUND:101-60-0 "CAS Registry Number"
xref: Beilstein:1222991 "Beilstein Registry Number"
xref: Beilstein:622855 "Beilstein Registry Number"
xref: Beilstein:36080 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:101-60-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05113 "KEGG COMPOUND"
xref: ChemIDplus:101-60-0 "CAS Registry Number"
is_a: CHEBI:26214
is_a: CHEBI:35794

[Term]
id: CHEBI:37447
name: 5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin
synonym: "tetra(4-N-methylpyridyl)porphine" EXACT [ChemIDplus:]
synonym: "5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4',4'',4'''-porphyrin-5,10,15,20-tetrayltetrakis(1-methylpyridinium)" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC44H38N8/h45,48H/q+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABCGFHPGHXSVKI-QZZTWPRNDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3586693 "Beilstein Registry Number"
xref: ChemIDplus:38673-65-3 "CAS Registry Number"
xref: Gmelin:87183 "Gmelin Registry Number"
relationship: has_parent_hydride CHEBI:8337

[Term]
id: CHEBI:33221
name: corrin
def: "A corrin that has formula C19H22N4." []
synonym: "corrine" EXACT [IUPAC:]
synonym: "Korrin" EXACT [ChEBI:]
synonym: "corrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "corrina" EXACT [IUPAC:]
synonym: "Crn" EXACT [CBN:]
synonym: "C19H22N4" RELATED FORMULA [ChEBI:]
synonym: "C1C\\C2=C\\C3=N\\C(CC3)=C/C3=N/C(CC3)=C\\C3=NC(CC3)C1N2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUPRCGRRQUZFAB-DEGKJRJSBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:576248 "Beilstein Registry Number"
xref: ChemIDplus:262-76-0 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMSRNSXLYBWBIT-UHFFFAOYAY" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPRBOEHFGAHFGC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35799

[Term]
id: CHEBI:34921
name: phthalocyanine
alt_id: CHEBI:530334
def: "A phthalocyanine that has formula C32H18N8." []
synonym: "Phthalocyanin" EXACT [ChEBI:]
synonym: "Phthalocyanine" EXACT [KEGG COMPOUND:]
synonym: "ftalocianina" EXACT [ChEBI:]
synonym: "phthalocyanine" EXACT IUPAC_NAME [IUPAC:]
synonym: "29H,31H-Phthalocyanine" EXACT [KEGG COMPOUND:]
synonym: "Phthalozyanin" EXACT [ChEBI:]
synonym: "Pigment blue 16" EXACT [KEGG COMPOUND:]
synonym: "C32H18N8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h33,36H/b37-25-,37-27-,38-26-,38-28-,39-29-,39-31-,40-30-,40-32-" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEQIEDJGQAUEQZ-RCMAVKPUDK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:574-93-6 "CAS Registry Number"
xref: Beilstein:378323 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14077 "KEGG COMPOUND"
xref: Gmelin:100183 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:574-93-6 "CAS Registry Number"
xref: KEGG COMPOUND:574-93-6 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C20H20N4" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccc(Cc3ccc(Cc4ccc(Cc5ccc1[nH]5)[nH]4)[nH]3)[nH]2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCRBUDCZLSQJPZ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:7545460 "Beilstein Registry Number"
is_a: CHEBI:35794
is_a: CHEBI:36321
is_a: CHEBI:51388

[Term]
id: CHEBI:36303
name: chlorin
def: "A chlorin that has formula C20H16N4." []
synonym: "chlorin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydro-21H,23H-porphine" EXACT [ChemIDplus:]
synonym: "C20H16N4" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=SURLGNKAQXKNSP-DBLYXWCIBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2683-84-3 "CAS Registry Number"
xref: Beilstein:309943 "Beilstein Registry Number"
xref: Beilstein:1224199 "Beilstein Registry Number"
is_a: CHEBI:35794
is_a: CHEBI:33910

[Term]
id: CHEBI:36304
name: bacteriochlorin
def: "A bacteriochlorin that has formula C20H18N4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHPNXACHQYJJJS-CEVVSZFKBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2683-78-5 "CAS Registry Number"
xref: Beilstein:1163146 "Beilstein Registry Number"
xref: Gmelin:1747681 "Gmelin Registry Number"
xref: Beilstein:6741871 "Beilstein Registry Number"
is_a: CHEBI:35794
is_a: CHEBI:52581

[Term]
id: CHEBI:33222
name: corrole
def: "A corrole that has formula C19H14N4." []
synonym: "corrole" EXACT [CBN:]
synonym: "octadehydrocorrin" EXACT [CBN:]
synonym: "C19H14N4" RELATED FORMULA [ChEBI:]
synonym: "c1cc2nc1cc1ccc(cc3ccc(cc4ccc2[nH]4)[nH]3)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYNARWYQOUZXDY-MXCYJBDUBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1150134 "Beilstein Registry Number"
is_a: CHEBI:23393
is_a: CHEBI:35794

[Term]
id: CHEBI:36305
name: bilane
def: "A bilane that has formula C19H20N4." []
synonym: "5,10,15,22,23,24-hexahydro-21H-biline" EXACT IUPAC_NAME [IUPAC:]
synonym: "bilinogen" EXACT [JCBN:]
synonym: "bilane" EXACT [JCBN:]
synonym: "C19H20N4" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccc[nH]1)c1ccc(Cc2ccc(Cc3ccc[nH]3)[nH]2)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXMKEYXDFDKKIO-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8008279 "Beilstein Registry Number"
is_a: CHEBI:35794
is_a: CHEBI:22866

[Term]
id: CHEBI:52583
name: isobacteriochlorin
def: "An isobacteriochlorin 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWBFDXIBOYYUPH-DBLYXWCIBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:320115 "Beilstein Registry Number"
xref: Beilstein:1164153 "Beilstein Registry Number"
is_a: CHEBI:52582
is_a: CHEBI:35794

[Term]
id: CHEBI:38671
name: flavanoid fundamental parent
synonym: "flavanoid fundamental parents" EXACT [ChEBI:]
is_a: CHEBI:35507
is_a: CHEBI:38672

[Term]
id: CHEBI:36099
name: neoflavan
def: "A flavanoid fundamental parent that has formula C15H14O." []
synonym: "neoflavan" EXACT [IUPAC:]
synonym: "4-phenylchromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1CC(c2ccccc2)c2ccccc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFEQKJXHQOTTKE-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:154168 "Beilstein Registry Number"
is_a: CHEBI:38671

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNQSGBRGJHSRFN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:152871 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNQSGBRGJHSRFN-AWEZNQCLBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:7250036 "Beilstein Registry Number"
is_a: CHEBI:38740
relationship: is_enantiomer_of CHEBI:36100

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNQSGBRGJHSRFN-CQSZACIVBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1426524 "Beilstein Registry Number"
is_a: CHEBI:38740
relationship: is_enantiomer_of CHEBI:36101

[Term]
id: CHEBI:38691
name: flavan
alt_id: CHEBI:36097
alt_id: CHEBI:563604
alt_id: CHEBI:24039
alt_id: CHEBI:583101
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" EXACT [ChemIDplus:]
synonym: "2-Phenylchroman" EXACT [ChemIDplus:]
synonym: "flavan" EXACT [NIST Chemistry WebBook:]
synonym: "C15H14O" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2OC1c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOLIPNRNLBQTAU-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:494-12-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:494-12-2 "CAS Registry Number"
xref: Beilstein:383899 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOLIPNRNLBQTAU-OAHLLOKOBJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38691
relationship: is_enantiomer_of CHEBI:36103

[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" EXACT [ChEBI:]
synonym: "C15H12O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C[C@@H](Oc2ccccc12)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZONYXWQDUYMKFB-OAHLLOKOBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:5379357 "Beilstein Registry Number"
xref: Beilstein:85289 "Beilstein Registry Number"
is_a: CHEBI:5070
relationship: is_enantiomer_of CHEBI:15606
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWAJPHCXKPCPQZ-CQSZACIVBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1288738 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36105
is_a: CHEBI:34483
relationship: is_enantiomer_of CHEBI:41888

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOLIPNRNLBQTAU-HNNXBMFYBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8683796 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK12020000 "LIPID MAPS instance"
xref: Beilstein:6921727 "Beilstein Registry Number"
is_a: CHEBI:38691
relationship: is_enantiomer_of CHEBI:36102

[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: "(2S)-flavanone" EXACT [UniProt:]
synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C[C@H](Oc2ccccc12)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZONYXWQDUYMKFB-HNNXBMFYBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:5379356 "Beilstein Registry Number"
xref: Beilstein:85288 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02099 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:36105
relationship: has_parent_hydride CHEBI:36103
is_a: CHEBI:5070

[Term]
id: CHEBI:41888
name: (2S)-7-hydroxyflavanone
alt_id: CHEBI:522950
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" EXACT [MSDchem:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWAJPHCXKPCPQZ-AWEZNQCLBS" EXACT InChIKey [ChEBI:]
xref: MSDchem:DDC "MSDchem"
xref: Beilstein:7134185 "Beilstein Registry Number"
is_a: CHEBI:34483
relationship: has_functional_parent CHEBI:15606
relationship: is_enantiomer_of CHEBI:48020

[Term]
id: CHEBI:5070
name: flavanone
alt_id: CHEBI:106284
def: "A flavanone that has formula C15H12O2." []
synonym: "2-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydroflavone" EXACT [KEGG COMPOUND:]
synonym: "2-phenyl-4-chromanone" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-2-phenyl-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "Flavanone" EXACT [KEGG COMPOUND:]
synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CC(Oc2ccccc12)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZONYXWQDUYMKFB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:85290 "Beilstein Registry Number"
xref: KEGG COMPOUND:487-26-3 "CAS Registry Number"
xref: ChemIDplus:487-26-3 "CAS Registry Number"
xref: Beilstein:183227 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00766 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:487-26-3 "CAS Registry Number"
is_a: CHEBI:28863
relationship: has_parent_hydride CHEBI:38691

[Term]
id: CHEBI:35552
name: heterocyclic organic fundamental parent
synonym: "organic heterocyclic fundamental parents" EXACT [ChEBI:]
synonym: "heterocyclic organic fundamental parents" EXACT [ChEBI:]
synonym: "heterocyclic parent hydrides" EXACT IUPAC_NAME [IUPAC:]
synonym: "heterocyclic fundamental parent" EXACT [ChEBI:]
is_a: CHEBI:33245

[Term]
id: CHEBI:35571
name: mancude organic heterocyclic parent
synonym: "mancude-ring organic heterocyclic parents" EXACT [ChEBI:]
synonym: "mancude organic heterocyclic parents" EXACT [ChEBI:]
is_a: CHEBI:35573
is_a: CHEBI:35552

[Term]
id: CHEBI:35555
name: mancude organic heteromonocyclic parent
synonym: "mancude organic heteromonocyclic parents" EXACT [ChEBI:]
synonym: "mancude-ring organic heteromonocyclic parents" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:35571

[Term]
id: CHEBI:16069
name: 1H-imidazole
alt_id: CHEBI:24772
alt_id: CHEBI:113355
alt_id: CHEBI:5872
def: "Imidazole tautomer which has the migrating hydrogen at position 1." []
synonym: "1,3-diaza-2,4-cyclopentadiene" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-vinyleneformamidine" EXACT [NIST Chemistry WebBook:]
synonym: "imidazole" RELATED [IUPAC:]
synonym: "iminazole" EXACT [ChemIDplus:]
synonym: "Imidazol" EXACT [ChEBI:]
synonym: "N,N'-1,2-ethenediylmethanimidamide" EXACT [NIST Chemistry WebBook:]
synonym: "Him" EXACT [IUPAC:]
synonym: "miazole" EXACT [ChemIDplus:]
synonym: "pyrro[b]monazole" EXACT [ChemIDplus:]
synonym: "1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "IMD" EXACT [ChemIDplus:]
synonym: "1,3-diazole" EXACT [ChEBI:]
synonym: "Glyoxaline" EXACT [KEGG COMPOUND:]
synonym: "Imidazole" EXACT [KEGG COMPOUND:]
synonym: "1,3-Diazole" EXACT [KEGG COMPOUND:]
synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAXXELZNTBOGNW-JLSKMEETCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:103853 "Beilstein Registry Number"
xref: ChemIDplus:288-32-4 "CAS Registry Number"
xref: Gmelin:1417 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:288-32-4 "CAS Registry Number"
xref: Patent:US3255200 "Patent"
xref: KEGG COMPOUND:288-32-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01589 "KEGG COMPOUND"
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
relationship: is_tautomer_of CHEBI:51802
is_a: CHEBI:24780

[Term]
id: CHEBI:50052
name: imidazolyl group
synonym: "1H-imidazolyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16069
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" EXACT [ChEBI:]
synonym: "N-imidazole group" EXACT [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 heterocyclic aromatic organic compound with the formula C4H4NH 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
alt_id: CHEBI:116269
def: "That one of the three tautomers of pyrrole that has the double bonds at positions 2 and 4." []
synonym: "1-aza-2,4-cyclopentadiene" EXACT [ChemIDplus:]
synonym: "monopyrrole" EXACT [ChemIDplus:]
synonym: "1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "divinylenimine" EXACT [NIST Chemistry WebBook:]
synonym: "divinyleneimine" EXACT [ChemIDplus:]
synonym: "pyrrole" RELATED [ChemIDplus:]
synonym: "Pyrrol" EXACT [NIST Chemistry WebBook:]
synonym: "imidole" EXACT [ChemIDplus:]
synonym: "C4H5N" RELATED FORMULA [ChEBI:]
synonym: "c1cc[nH]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAESVJOAVNADME-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1159 "Beilstein Registry Number"
xref: ChemIDplus:109-97-7 "CAS Registry Number"
xref: Gmelin:1705 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:109-97-7 "CAS Registry Number"
is_a: CHEBI:35556
relationship: is_tautomer_of CHEBI:35558
relationship: is_tautomer_of CHEBI:35557

[Term]
id: CHEBI:51424
name: 1H-pyrrolediyl group
synonym: "1H-pyrrolediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H3N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51422
relationship: is_substituent_group_from CHEBI:19203

[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" EXACT [ChEBI:]
synonym: "calix[n]pyrroles" EXACT [ChEBI:]
synonym: "calixpyrroles" RELATED [ChEBI:]
is_a: CHEBI:51389
relationship: has_part CHEBI:51425

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPZNEJMSDXKLNF-UHFFFAOYAB" EXACT 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)c3ccc([nH]3)C(C)(C)c4ccc([nH]4)C(C)(C)c5ccc([nH]5)C(C)(C)c6ccc([nH]6)C(C)(C)c7ccc1[nH]7" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVMQSTYLYYBMCU-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8666688 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAVTUVNWIBPJKQ-UHFFFAOYAS" EXACT 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)c3[nH]c(c(F)c3F)C(C)(C)c4[nH]c(c(F)c4F)C(C)(C)c5[nH]c(c(F)c5F)C(C)(C)c6[nH]c1c(F)c6F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJRVKYBCGFVFRX-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:8891320 "Beilstein Registry Number"
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)c3ccc([nH]3)C(C)(C)c4ccc([nH]4)C(C)(C)c5ccc([nH]5)C(C)(C)c6ccc1[nH]6" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIWWNKNNHBQHEI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:9238703 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1,3-4H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VXIKDBJPBRMXBP-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35556
relationship: is_tautomer_of CHEBI:35558
relationship: is_tautomer_of CHEBI:19203

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N/c1-2-4-5-3-1/h1-3H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZIBVTUXIVIFGC-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1633591 "Beilstein Registry Number"
is_a: CHEBI:35556
relationship: is_tautomer_of CHEBI:35557
relationship: is_tautomer_of CHEBI:19203

[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:]
relationship: is_substituent_group_from CHEBI:35556
is_a: CHEBI:51745

[Term]
id: CHEBI:51648
name: 2-pyrrolyl group
synonym: "2-pyrrolyl" EXACT [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" EXACT [ChEBI:]
synonym: "1-pyrrolyl" EXACT [IUPAC:]
synonym: "N-pyrrole group" EXACT [ChEBI:]
synonym: "N-pyrrolyl group" EXACT [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" EXACT [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
alt_id: CHEBI:113349
def: "A compound comprising a benzene core in which one -CH group is replaced by a nitrogen atom." []
synonym: "pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "azine" EXACT [ChEBI:]
synonym: "py" EXACT [IUPAC:]
synonym: "Pyridine" EXACT [KEGG COMPOUND:]
synonym: "Azabenzene" EXACT [KEGG COMPOUND:]
synonym: "C5H5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5N/c1-2-4-6-5-3-1/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUJWROOIHBZHMG-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:110-86-1 "CAS Registry Number"
xref: Gmelin:1996 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:110-86-1 "CAS Registry Number"
xref: Beilstein:103233 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00747 "KEGG COMPOUND"
xref: KEGG COMPOUND:110-86-1 "CAS Registry Number"
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:116512
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" EXACT [NIST Chemistry WebBook:]
synonym: "furane" EXACT [NIST Chemistry WebBook:]
synonym: "C4H4O" RELATED FORMULA [ChEBI:]
synonym: "c1ccoc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4O/c1-2-4-5-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLQBMQCUIZJEEH-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-00-9 "CAS Registry Number"
xref: Beilstein:103221 "Beilstein Registry Number"
xref: Gmelin:25716 "Gmelin Registry Number"
xref: ChemIDplus:110-00-9 "CAS Registry Number"
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:]
relationship: is_substituent_group_from CHEBI:35559
is_a: CHEBI:51745

[Term]
id: CHEBI:19586
name: 2-furyl group
synonym: "2-furyl" EXACT [IUPAC:]
synonym: "furan-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-furanyl" EXACT [ChEBI:]
synonym: "C4H3O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24131

[Term]
id: CHEBI:20025
name: 3-furyl group
synonym: "3-furanyl" EXACT [ChEBI:]
synonym: "furan-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-furyl" EXACT [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
relationship: is_substituent_group_from CHEBI:35559

[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" EXACT [ChEBI:]
synonym: "calix[n]furan" EXACT [ChEBI:]
is_a: CHEBI:51405
relationship: has_part CHEBI:51428

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBHWNHCXSQNAKB-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6353579 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFZNHBLUOGSJBK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6626908 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFSWIAPTBBGRDH-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:5767473 "Beilstein Registry Number"
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 selenophene that has formula C4H4Se." []
synonym: "selenophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4Se" RELATED FORMULA [ChEBI:]
synonym: "c1cc[se]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4Se/c1-2-4-5-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MABNMNVCOAICNO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:103223 "Beilstein Registry Number"
xref: Gmelin:100994 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:288-05-1 "CAS Registry Number"
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:38416

[Term]
id: CHEBI:30858
name: tellurophene
def: "A tellurophene that has formula C4H4Te." []
synonym: "tellurophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4Te" RELATED FORMULA [ChEBI:]
synonym: "c1cc[te]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4Te/c1-2-4-5-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TULWUZJYDBGXMY-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:647889 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:288-08-4 "CAS Registry Number"
xref: Beilstein:103225 "Beilstein Registry Number"
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:38415

[Term]
id: CHEBI:30856
name: thiophene
alt_id: CHEBI:116214
def: "A monocyclic heteroarene that has formula C4H4S." []
synonym: "thiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiofuran" EXACT [NIST Chemistry WebBook:]
synonym: "Thiophen" EXACT [NIST Chemistry WebBook:]
synonym: "C4H4S" RELATED FORMULA [ChEBI:]
synonym: "c1ccsc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTPLMLYBLZKORZ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-02-1 "CAS Registry Number"
xref: Gmelin:26113 "Gmelin Registry Number"
xref: ChemIDplus:110-02-1 "CAS Registry Number"
xref: Beilstein:103222 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C4H3S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30856
is_a: CHEBI:51745

[Term]
id: CHEBI:35849
name: 2-thienyl group
synonym: "thiophen-2-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophene-2-yl" EXACT [ChEBI:]
synonym: "2-thienyl" EXACT [IUPAC:]
synonym: "C4H3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37991

[Term]
id: CHEBI:37992
name: 3-thienyl group
synonym: "thiophene-3-yl" EXACT [ChEBI:]
synonym: "thiophen-3-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-thienyl" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGADZUXDNSDTHW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3535541 "Beilstein Registry Number"
is_a: CHEBI:35594
relationship: is_tautomer_of CHEBI:35593

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRUWJENAYHTDQG-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1421312 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:289-65-6 "CAS Registry Number"
is_a: CHEBI:35594
relationship: is_tautomer_of CHEBI:35592

[Term]
id: CHEBI:35595
name: isoxazole
alt_id: CHEBI:112528
def: "An isoxazole that has formula C3H3NO." []
synonym: "1-oxa-2-azacyclopentadiene" EXACT [NIST Chemistry WebBook:]
synonym: "isoxazole" EXACT [ChemIDplus:]
synonym: "1,2-oxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "isooxazole" EXACT [NIST Chemistry WebBook:]
synonym: "C3H3NO" RELATED FORMULA [ChEBI:]
synonym: "c1cnoc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NO/c1-2-4-5-3-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTAPFRYPJLPFDF-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:1041679 "Gmelin Registry Number"
xref: ChemIDplus:288-14-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:288-14-2 "CAS Registry Number"
xref: Beilstein:103773 "Beilstein Registry Number"
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:55373

[Term]
id: CHEBI:35597
name: 1,3-oxazole
def: "A 1,3-oxazole that has formula C3H3NO." []
synonym: "1,3-oxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxazole" RELATED [ChemIDplus:]
synonym: "C3H3NO" RELATED FORMULA [ChEBI:]
synonym: "c1cocn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NO/c1-2-5-3-4-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCQWOFVYLHDMMC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:288-42-6 "CAS Registry Number"
xref: Gmelin:485850 "Gmelin Registry Number"
xref: Beilstein:103851 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:288-42-6 "CAS Registry Number"
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:]
xref: ChemIDplus:27988-97-2 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "CH2N4" RELATED FORMULA [ChEBI:]
synonym: "c1nnn[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJUGUADJHNHALS-QEZKKOIZCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:1790 "Gmelin Registry Number"
xref: ChemIDplus:288-94-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:288-94-8 "CAS Registry Number"
xref: Beilstein:105799 "Beilstein Registry Number"
is_a: CHEBI:35598
relationship: is_tautomer_of CHEBI:33194
relationship: is_tautomer_of CHEBI:35599

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJUGUADJHNHALS-JLSKMEETCZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:100043-29-6 "CAS Registry Number"
xref: Gmelin:1996628 "Gmelin Registry Number"
xref: Beilstein:506742 "Beilstein Registry Number"
is_a: CHEBI:35598
relationship: is_tautomer_of CHEBI:33193
relationship: is_tautomer_of CHEBI:35599

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2N4/c1-2-4-5-3-1/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFRRALWXTFSAEC-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209499 "Beilstein Registry Number"
is_a: CHEBI:35598
relationship: is_tautomer_of CHEBI:33193
relationship: is_tautomer_of CHEBI:33194

[Term]
id: CHEBI:43732
name: thiazole
alt_id: CHEBI:43728
alt_id: CHEBI:116435
alt_id: CHEBI:30637
def: "A monocyclic heteroarene that has formula C3H3NS." []
synonym: "THIAZOLE" EXACT [MSDchem:]
synonym: "1,3-thiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "tz" EXACT [IUPAC:]
synonym: "thiazole" EXACT [IUPAC:]
synonym: "C3H3NS" RELATED FORMULA [ChEBI:]
synonym: "c1cscn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZWLAAWBMGSTSO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MSDchem:LOM "MSDchem"
xref: Gmelin:2172 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:288-47-1 "CAS Registry Number"
xref: ChemIDplus:288-47-1 "CAS Registry Number"
xref: Beilstein:103852 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NS/c1-2-4-5-3-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLTPDFXIESTBQG-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:636385 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:288-16-4 "CAS Registry Number"
xref: Beilstein:103774 "Beilstein Registry Number"
xref: ChemIDplus:288-16-4 "CAS Registry Number"
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:48902

[Term]
id: CHEBI:36120
name: pyrylium
def: "A pyran that has formula C5H5O." []
synonym: "pyrylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H5O" RELATED FORMULA [ChEBI:]
synonym: "c1cc[o+]cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVIICGIFSIBFOG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1421881 "Beilstein Registry Number"
xref: Gmelin:558560 "Gmelin Registry Number"
is_a: CHEBI:35555
is_a: CHEBI:38179
is_a: CHEBI:26407

[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:]
xref: NIST Chemistry WebBook:287-77-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXHAKHHKDBVHPV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37177
relationship: is_tautomer_of CHEBI:37179
relationship: is_tautomer_of CHEBI:37178

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1-3H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSEACDQJKJPNJR-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37177
relationship: is_tautomer_of CHEBI:37179
relationship: is_tautomer_of CHEBI:33131

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5As/c1-2-4-5-3-1/h1,3-4H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOPPANRSKRFKTL-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37177
relationship: is_tautomer_of CHEBI:37178
relationship: is_tautomer_of CHEBI:33131

[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" EXACT [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
alt_id: CHEBI:116176
def: "A triazine that has formula C3H3N3." []
synonym: "sym-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "s-triazine" EXACT [ChemIDplus:]
synonym: "1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1ncncn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N3/c1-4-2-6-3-5-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIHQDMXYYFUGFV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:290-87-9 "CAS Registry Number"
xref: Gmelin:1813 "Gmelin Registry Number"
xref: Beilstein:104790 "Beilstein Registry Number"
xref: ChemIDplus:290-87-9 "CAS Registry Number"
is_a: CHEBI:38056
is_a: CHEBI:26588

[Term]
id: CHEBI:38057
name: 1,2,4-triazine
def: "A 1,2,4-triazine that has formula C3H3N3." []
synonym: "as-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,4-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1cnncn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N3/c1-2-5-6-3-4-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYADHXFMURLYQI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:290-38-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:290-38-0 "CAS Registry Number"
xref: Beilstein:741944 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C3H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1cnnnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N3/c1-2-4-6-5-3-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYEUMXHLPRZUAT-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:289-96-3 "CAS Registry Number"
xref: Beilstein:741943 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:289-96-3 "CAS Registry Number"
is_a: CHEBI:38056

[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" EXACT [ChemIDplus:]
synonym: "Cyanuryl chloride" EXACT [ChemIDplus:]
synonym: "Trichlorocyanidine" EXACT [ChemIDplus:]
synonym: "s-Triazine trichloride" EXACT [ChemIDplus:]
synonym: "sym-Trichlorotriazine" EXACT [ChemIDplus:]
synonym: "Cyanuric acid chloride" EXACT [ChemIDplus:]
synonym: "Cyanuric acid trichloride" EXACT [ChemIDplus:]
synonym: "Cyanuric trichloride" EXACT [ChemIDplus:]
synonym: "Tricyanogen chloride" EXACT [ChemIDplus:]
synonym: "2,4,6-Trichloro-s-triazine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGNCLNQXLYJVJD-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-77-0 "CAS Registry Number"
xref: CiteXplore:9819302 "PubMed citation"
xref: NIST Chemistry WebBook:108-77-0 "CAS Registry Number"
xref: Beilstein:124246 "Beilstein Registry Number"
is_a: CHEBI:38056
relationship: has_role CHEBI:50684
is_a: CHEBI:36683

[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" EXACT [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-Pyrazol" EXACT [ChEBI:]
synonym: "3H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=CN=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-2H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEEPVUMBLJVOEL-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:506329 "Beilstein Registry Number"
is_a: CHEBI:14973
relationship: is_tautomer_of CHEBI:17241
relationship: is_tautomer_of CHEBI:38599

[Term]
id: CHEBI:17241
name: 1H-pyrazole
alt_id: CHEBI:45151
alt_id: CHEBI:8658
alt_id: CHEBI:116265
alt_id: CHEBI:26408
def: "A pyrazole that has formula C3H4N2." []
synonym: "1H-Pyrazol" EXACT [ChEBI:]
synonym: "1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hpz" EXACT [IUPAC:]
synonym: "PYRAZOLE" EXACT [MSDchem:]
synonym: "1,2-Diazole" EXACT [KEGG COMPOUND:]
synonym: "Pyrazole" EXACT [KEGG COMPOUND:]
synonym: "C3H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cn[nH]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTKZEGDFNFYCGP-JLSKMEETCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1360 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:288-13-1 "CAS Registry Number"
xref: Beilstein:103775 "Beilstein Registry Number"
xref: ChemIDplus:288-13-1 "CAS Registry Number"
xref: MSDchem:PZO "MSDchem"
xref: KEGG COMPOUND:288-13-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00481 "KEGG COMPOUND"
is_a: CHEBI:14973
relationship: is_tautomer_of CHEBI:38595
relationship: is_conjugate_acid_of CHEBI:30367
relationship: is_tautomer_of CHEBI:38599
relationship: is_conjugate_base_of CHEBI:33140

[Term]
id: CHEBI:5011
name: fenpyroximate
alt_id: CHEBI:420135
def: "A pyrazole acaricide that has formula C24H27N3O4." []
synonym: "t-butyl (E)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYJNOYZRYGDPNH-MFKUBSTIBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11098 "KEGG COMPOUND"
xref: KEGG COMPOUND:134098-61-6 "CAS Registry Number"
xref: ChemIDplus:134098-61-6 "CAS Registry Number"
xref: Beilstein:8352707 "Beilstein Registry Number"
relationship: has_role CHEBI:38498
relationship: has_parent_hydride CHEBI:17241
is_a: CHEBI:38602

[Term]
id: CHEBI:5141
name: fomepizole
alt_id: CHEBI:361343
def: "A 1H-pyrazole that has formula C4H6N2." []
synonym: "fomepizole" RELATED INN [DrugBank:]
synonym: "fomepizolum" EXACT INN [DrugBank:]
synonym: "4-Methylpyrazole" EXACT [KEGG COMPOUND:]
synonym: "Antizol" EXACT BRAND_NAME [DrugBank:]
synonym: "4-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylpyrazol" EXACT [ChemIDplus:]
synonym: "fomepizol" EXACT INN [DrugBank:]
synonym: "C4H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cn[nH]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIKMMFOAQPJVMX-JSWHHWTPCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7554-65-6 "CAS Registry Number"
xref: DrugBank:DB01213 "DrugBank"
xref: KEGG DRUG:D00707 "KEGG DRUG"
xref: Beilstein:105204 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07837 "KEGG COMPOUND"
relationship: has_role CHEBI:50247
relationship: has_role CHEBI:50267
relationship: has_role CHEBI:50269
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" EXACT [ChEBI:]
synonym: "C3H4N2" RELATED FORMULA [ChEBI:]
synonym: "C1C=NN=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NILYRCYRBPDITI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:2355958 "Gmelin Registry Number"
xref: Beilstein:5860011 "Beilstein Registry Number"
is_a: CHEBI:14973
relationship: is_tautomer_of CHEBI:38595
relationship: is_tautomer_of CHEBI:17241
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" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methyl-1H-pyrazole" EXACT [ChemIDplus:]
synonym: "C4H6N2" RELATED FORMULA [ChEBI:]
synonym: "Cn1cccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQFQONCQIQEYPJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:105207 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:930-36-9 "CAS Registry Number"
xref: Gmelin:600948 "Gmelin Registry Number"
xref: ChemIDplus:930-36-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWENRTYMTSOGBR-TULZNQERCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:104766 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:288-36-8 "CAS Registry Number"
xref: Gmelin:1404595 "Gmelin Registry Number"
is_a: CHEBI:35562
relationship: is_tautomer_of CHEBI:35566
relationship: is_tautomer_of CHEBI:35567

[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" EXACT [ChemIDplus:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1cn[nH]n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWENRTYMTSOGBR-JSWHHWTPCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:288-35-7 "CAS Registry Number"
xref: Beilstein:741945 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:288-35-7 "CAS Registry Number"
xref: Gmelin:277705 "Gmelin Registry Number"
is_a: CHEBI:35562
relationship: is_tautomer_of CHEBI:35565
relationship: is_tautomer_of CHEBI:35567

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N3/c1-2-4-5-3-1/h1H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEJARLYXNFRVLK-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35562
relationship: is_tautomer_of CHEBI:35565
relationship: is_tautomer_of CHEBI:35566

[Term]
id: CHEBI:51654
name: 1,2,3-triazolyl group
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51653
relationship: is_substituent_group_from CHEBI:35562

[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
alt_id: CHEBI:116223
def: "A 1,2,4-triazole that has formula C2H3N3." []
synonym: "s-Triazole" EXACT [NIST Chemistry WebBook:]
synonym: "1H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1nc[nH]n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSPMIYGKQJPBQR-JLSKMEETCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:104767 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:288-88-0 "CAS Registry Number"
xref: Gmelin:122679 "Gmelin Registry Number"
is_a: CHEBI:35560
relationship: is_tautomer_of CHEBI:35561
relationship: is_tautomer_of CHEBI:46077

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFGRBWANQMLTQI-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:506536 "Beilstein Registry Number"
xref: Gmelin:362238 "Gmelin Registry Number"
is_a: CHEBI:35560
relationship: is_tautomer_of CHEBI:35550
relationship: is_tautomer_of CHEBI:46077

[Term]
id: CHEBI:46077
name: 4H-1,2,4-triazole
alt_id: CHEBI:35548
alt_id: CHEBI:46076
def: "A 1,2,4-triazole that has formula C2H3N3." []
synonym: "4H-1,2,4-triazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,4-TRIAZOLE" EXACT [MSDchem:]
synonym: "C2H3N3" RELATED FORMULA [ChEBI:]
synonym: "c1nnc[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSPMIYGKQJPBQR-TULZNQERCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:605619 "Beilstein Registry Number"
xref: ChemIDplus:63598-71-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:63598-71-0 "CAS Registry Number"
xref: Gmelin:323206 "Gmelin Registry Number"
xref: MSDchem:TRI "MSDchem"
is_a: CHEBI:35560
relationship: is_tautomer_of CHEBI:35550
relationship: is_tautomer_of CHEBI:35561

[Term]
id: CHEBI:51655
name: 1,2,4-triazolyl group
synonym: "C2H2N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51653
relationship: is_substituent_group_from CHEBI:35560

[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
synonym: "Diazin" EXACT [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
alt_id: CHEBI:116383
def: "A diazine that has formula C4H4N2." []
synonym: "1,4-diazine" EXACT [NIST Chemistry WebBook:]
synonym: "Pyrazin" EXACT [ChEBI:]
synonym: "pyrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-diazine" EXACT [NIST Chemistry WebBook:]
synonym: "paradiazine" EXACT [NIST Chemistry WebBook:]
synonym: "pyz" EXACT [IUPAC:]
synonym: "1,4-Diazin" EXACT [ChEBI:]
synonym: "C4H4N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2/c1-2-6-4-3-5-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYQCOXFCLRTKLS-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:103905 "Beilstein Registry Number"
xref: ChemIDplus:290-37-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:290-37-9 "CAS Registry Number"
xref: Gmelin:1733 "Gmelin Registry Number"
is_a: CHEBI:38314
is_a: CHEBI:38627

[Term]
id: CHEBI:30954
name: pyridazine
alt_id: CHEBI:116250
def: "A diazine that has formula C4H4N2." []
synonym: "1,2-diazine" EXACT [NIST Chemistry WebBook:]
synonym: "Pyridazin" EXACT [ChEBI:]
synonym: "pyridazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-diazine" EXACT [ChemIDplus:]
synonym: "1,2-Diazin" EXACT [ChEBI:]
synonym: "orthodiazine" EXACT [NIST Chemistry WebBook:]
synonym: "C4H4N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccnnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2/c1-2-4-6-5-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBMFSQRYOILNGV-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:103906 "Beilstein Registry Number"
xref: ChemIDplus:289-80-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:289-80-5 "CAS Registry Number"
xref: Gmelin:49310 "Gmelin Registry Number"
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
alt_id: CHEBI:116340
def: "A diazine that has formula C4H4N2." []
synonym: "m-diazine" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Diazin" EXACT [ChEBI:]
synonym: "pyrimidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrimidin" EXACT [ChEBI:]
synonym: "Metadiazine" EXACT [KEGG COMPOUND:]
synonym: "Pyrimidine" EXACT [KEGG COMPOUND:]
synonym: "1,3-Diazine" EXACT [KEGG COMPOUND:]
synonym: "PYRIMIDINE" EXACT [MSDchem:]
synonym: "pyrimidine" EXACT [UniProt:]
synonym: "C4H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cncnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZPWVGJYEJSRLH-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:49324 "Gmelin Registry Number"
xref: ChemIDplus:289-95-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:289-95-2 "CAS Registry Number"
xref: Beilstein:103894 "Beilstein Registry Number"
xref: KEGG COMPOUND:289-95-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00396 "KEGG COMPOUND"
xref: MSDchem:P1R "MSDchem"
is_a: CHEBI:39447
is_a: CHEBI:38627

[Term]
id: CHEBI:39321
name: tetrazine
synonym: "Tetrazin" EXACT [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" EXACT [ChemIDplus:]
synonym: "1,2,4,5-tetraazine" EXACT [NIST Chemistry WebBook:]
synonym: "s-tetrazine" EXACT [ChemIDplus:]
synonym: "C2H2N4" RELATED FORMULA [ChEBI:]
synonym: "c1nncnn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2N4/c1-3-5-2-6-4-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTJMXYRLEDBSLT-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:290-96-0 "CAS Registry Number"
xref: ChemIDplus:290-96-0 "CAS Registry Number"
xref: Beilstein:1559 "Beilstein Registry Number"
xref: Gmelin:323490 "Gmelin Registry Number"
is_a: CHEBI:39321

[Term]
id: CHEBI:39315
name: clofentezine
alt_id: CHEBI:119957
def: "An organochlorine acaricide that has formula C14H8Cl2N4." []
synonym: "Bisclofentazin" EXACT [ChemIDplus:]
synonym: "3,6-bis(o-chlorophenyl)-1,2,4,5-tetrazine" EXACT [ChemIDplus:]
synonym: "3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bisclofentazine" EXACT [ChemIDplus:]
synonym: "Apollo" EXACT [ChemIDplus:]
synonym: "C14H8Cl2N4" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXADOQPNKNTIHB-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:74115-24-5 "CAS Registry Number"
xref: Beilstein:7137128 "Beilstein Registry Number"
is_a: CHEBI:38657
relationship: has_role CHEBI:39316
is_a: CHEBI:36820
relationship: has_role CHEBI:39318
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2N4/c1-2-4-6-5-3-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPOPAJRDYZGTIR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209497 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2N4/c1-3-2-5-6-4-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFXBERJDEUDDMX-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209498 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2N2S/c1-2-5-4-3-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGUHFDPGDQDVGX-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:104769 "Beilstein Registry Number"
xref: ChemIDplus:288-48-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C2H2N2S" RELATED FORMULA [ChEBI:]
synonym: "c1cnsn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2N2S/c1-2-4-5-3-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDGKZGLPXCRRAM-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:288-39-1 "CAS Registry Number"
xref: Gmelin:100848 "Gmelin Registry Number"
xref: Beilstein:605622 "Beilstein Registry Number"
is_a: CHEBI:39467

[Term]
id: CHEBI:39465
name: timolol
alt_id: CHEBI:106362
def: "A thiadiazole that has formula C13H24N4O3S." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLJRIMJGRPQVNF-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:555286 "Beilstein Registry Number"
is_a: CHEBI:38099
relationship: has_parent_hydride CHEBI:39469
is_a: CHEBI:38785

[Term]
id: CHEBI:9599
name: (S)-timolol
alt_id: CHEBI:388721
alt_id: CHEBI:108531
def: "The S-isomer of timolol." []
synonym: "S-(-)-3-(3-tert-butylamino-2-hydroxypropoxy)-4-morpholino-1,2,5-thiadiazole" EXACT [ChemIDplus:]
synonym: "(2S)-1-((1,1-dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" EXACT [ChemIDplus:]
synonym: "(-)-3-morpholino-4-(3-tert-butylamino-2-hydroxypropoxy)-1,2,5-thiadiazole" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "(S)-1-(1,1-(dimethylethyl)amino)-3-((4-(4-morpholinyl)-1,2,5-thiadiazol-3-yl)oxy)-2-propanol" EXACT [ChemIDplus:]
synonym: "Timolol" EXACT [KEGG COMPOUND:]
synonym: "(S)-1-tert-Butylamino-3-(4-morpholin-4-yl-[1,2,5]thiadiazol-3-yloxy)-propan-2-ol" EXACT [ChEMBL:]
synonym: "1-(tert-butylamino)-3-[4-(1,4-oxazinan-4-yl)-1,2,5-thiadiazol-3-yloxy]-(2S)-propan-2-ol" EXACT [ChEMBL:]
synonym: "C13H24N4O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLJRIMJGRPQVNF-JTQLQIEIBV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07141 "KEGG COMPOUND"
xref: KEGG COMPOUND:26839-75-8 "CAS Registry Number"
xref: Beilstein:1084707 "Beilstein Registry Number"
xref: ChemIDplus:26839-75-8 "CAS Registry Number"
xref: ChEMBL:15027870 "PubMed citation"
xref: ChEMBL:6094812 "PubMed citation"
xref: ChEMBL:2872332 "PubMed citation"
xref: ChEMBL:11300874 "PubMed citation"
xref: ChEMBL:14971904 "PubMed citation"
xref: ChEMBL:2579237 "PubMed citation"
xref: ChEMBL:1635066 "PubMed citation"
xref: ChEMBL:2002467 "PubMed citation"
xref: ChEMBL:2903243 "PubMed citation"
xref: ChEMBL:6113285 "PubMed citation"
xref: ChEMBL:6126588 "PubMed citation"
xref: ChEMBL:10891117 "PubMed citation"
xref: ChEMBL:6134834 "PubMed citation"
xref: ChEMBL:9288160 "PubMed citation"
xref: ChEMBL:6109024 "PubMed citation"
xref: ChEMBL:11784135 "PubMed citation"
xref: ChEMBL:2892933 "PubMed citation"
xref: ChEMBL:11728183 "PubMed citation"
xref: ChEMBL:15857133 "PubMed citation"
xref: ChEMBL:8568799 "PubMed citation"
relationship: has_role CHEBI:39456
is_a: CHEBI:39465
relationship: is_enantiomer_of CHEBI:39466

[Term]
id: CHEBI:39466
name: (R)-timolol
def: "A timolol that has formula C13H24N4O3S." []
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: "C13H24N4O3S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLJRIMJGRPQVNF-SNVBAGLBBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5292185 "Beilstein Registry Number"
is_a: CHEBI:39465
relationship: is_enantiomer_of CHEBI:9599

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2N2S/c1-3-2-5-4-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGTAZGSLCXNBQL-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:288-92-6 "CAS Registry Number"
xref: Gmelin:600663 "Gmelin Registry Number"
xref: Beilstein:104770 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2N2S/c1-3-4-2-5-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBIZXFATKUQOOA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:289-06-5 "CAS Registry Number"
xref: Gmelin:600662 "Gmelin Registry Number"
xref: Beilstein:104768 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "1H-azirine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
synonym: "N1C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N/c1-2-3-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHKJHQBOAJQXQR-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1560150 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C2H3N" RELATED FORMULA [Beilstein:]
synonym: "C1C=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N/c1-2-3-1/h1H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTJMGOWFGQXUDY-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1633516 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:157-16-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1H-phosphole" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphole" RELATED [ChemIDplus:]
synonym: "C4H5P" RELATED FORMULA [ChEBI:]
synonym: "c1cc[pH]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJMUYABFXCIYSC-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1124172 "Gmelin Registry Number"
xref: Beilstein:969375 "Beilstein Registry Number"
xref: ChemIDplus:288-01-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:288-01-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1-3H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTJCNGICLXYWOR-UHFFFAOYAP" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5P/c1-2-4-5-3-1/h1,3-4H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIUMNRONOVLYSS-UHFFFAOYAV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c1-2-3-1/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYCZWVSOBCRZOB-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209286 "Beilstein Registry Number"
xref: Gmelin:647264 "Gmelin Registry Number"
xref: Gmelin:647262 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2O/c1-2-3-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJEYNNFDAPPGST-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:157-18-6 "CAS Registry Number"
xref: Beilstein:1236346 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:157-18-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H2S/c1-2-3-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTQAPFZZCXWQNQ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1304471 "Beilstein Registry Number"
xref: Gmelin:239545 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6Si" RELATED FORMULA [ChEBI:]
synonym: "[SiH2]1C=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6Si/c1-2-4-5-3-1/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWIOWTHNDCFSDK-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:878187 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4723-64-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6Si/c1-2-4-5-3-1/h1,3-5H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCXIHIOGDZATMS-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:6796895 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6Si/c1-2-4-5-3-1/h1-3,5H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZRYRWSHYJJFDJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6796898 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2N2/c1-2-3-1/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKVDXUXIAHWQIK-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:605387 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:157-22-2 "CAS Registry Number"
xref: ChemIDplus:157-22-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2N2/c1-2-3-1/h1H,(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFJGTWZIOKFALT-QEZKKOIZCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:605388 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGRQUXHYJBFGTM-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1996621 "Gmelin Registry Number"
xref: Beilstein:5726421 "Beilstein Registry Number"
is_a: CHEBI:14434
relationship: is_tautomer_of CHEBI:16069

[Term]
id: CHEBI:35570
name: mancude organic heterobicyclic parent
synonym: "mancude-ring organic heterobicyclic parents" EXACT [ChEBI:]
synonym: "mancude organic heterobicyclic parents" EXACT [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:14444
alt_id: CHEBI:43537
alt_id: CHEBI:24794
alt_id: CHEBI:5900
alt_id: CHEBI:116546
def: "An indole that has formula C8H7N." []
synonym: "Indol" EXACT [NIST Chemistry WebBook:]
synonym: "1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "INDOLE" EXACT [MSDchem:]
synonym: "Indole" EXACT [KEGG COMPOUND:]
synonym: "2,3-Benzopyrrole" EXACT [KEGG COMPOUND:]
synonym: "C8H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2[nH]ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIKJAQJRHWYJAI-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:120-72-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:120-72-9 "CAS Registry Number"
xref: Gmelin:3477 "Gmelin Registry Number"
xref: Beilstein:107693 "Beilstein Registry Number"
xref: MSDchem:IND "MSDchem"
xref: KEGG COMPOUND:120-72-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00463 "KEGG COMPOUND"
is_a: CHEBI:35581
relationship: is_tautomer_of CHEBI:35579
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,6H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKJUIXBNRJVNHR-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:271-26-1 "CAS Registry Number"
xref: Gmelin:2037578 "Gmelin Registry Number"
xref: Beilstein:107688 "Beilstein Registry Number"
is_a: CHEBI:35581
relationship: is_tautomer_of CHEBI:16881

[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" EXACT [ChEBI:]
synonym: "C8H6N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33470
relationship: is_substituent_group_from CHEBI:35581

[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" EXACT [ChEBI:]
synonym: "N-indole group" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFHLEABTNIQIQO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:636123 "Beilstein Registry Number"
xref: Gmelin:774198 "Gmelin Registry Number"
is_a: CHEBI:35582
relationship: is_tautomer_of CHEBI:33179

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHMICKWLTGFITH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1280861 "Beilstein Registry Number"
xref: Gmelin:720191 "Gmelin Registry Number"
xref: ChemIDplus:270-68-8 "CAS Registry Number"
is_a: CHEBI:35582
relationship: is_tautomer_of CHEBI:33178
is_a: CHEBI:38180

[Term]
id: CHEBI:35583
name: indolizine
def: "An indolizine that has formula C8H7N." []
synonym: "pyrrocoline" EXACT [NIST Chemistry WebBook:]
synonym: "indolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indolizin" EXACT [NIST Chemistry WebBook:]
synonym: "pyrrolo[1,2-a]pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
synonym: "c1ccn2cccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOBCFUWDNJPFHB-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:274-40-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:274-40-8 "CAS Registry Number"
xref: Beilstein:107591 "Beilstein Registry Number"
is_a: CHEBI:35570
is_a: CHEBI:38485

[Term]
id: CHEBI:17362
name: quinoline
alt_id: CHEBI:8727
alt_id: CHEBI:15007
alt_id: CHEBI:115233
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" EXACT [NIST Chemistry WebBook:]
synonym: "quinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chinolin" EXACT [NIST Chemistry WebBook:]
synonym: "Quinoline" EXACT [KEGG COMPOUND:]
synonym: "quinoline" EXACT [UniProt:]
synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2ncccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMWDFEZZVXVKRB-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91-22-5 "CAS Registry Number"
xref: Gmelin:27201 "Gmelin Registry Number"
xref: Beilstein:107477 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:91-22-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06413 "KEGG COMPOUND"
xref: KEGG COMPOUND:91-22-5 "CAS Registry Number"
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:109887
alt_id: CHEBI:14479
alt_id: CHEBI:43484
alt_id: CHEBI:6051
def: "An ortho-fused heteroarene that has formula C9H7N." []
synonym: "Isochinolin" EXACT [NIST Chemistry WebBook:]
synonym: "isoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-benzazine" EXACT [ChEBI:]
synonym: "ISOQUINOLINE" EXACT [MSDchem:]
synonym: "Isoquinoline" EXACT [KEGG COMPOUND:]
synonym: "Benzo[c]pyridine" EXACT [KEGG COMPOUND:]
synonym: "2-Benzazine" EXACT [KEGG COMPOUND:]
synonym: "C9H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2cnccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWJUIBRHMBBTKR-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119-65-3 "CAS Registry Number"
xref: Beilstein:107549 "Beilstein Registry Number"
xref: Gmelin:3676 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:119-65-3 "CAS Registry Number"
xref: MSDchem:ISQ "MSDchem"
xref: KEGG COMPOUND:C06323 "KEGG COMPOUND"
xref: KEGG COMPOUND:119-65-3 "CAS Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Perfluoro-fmiq" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRQNKLRMROXHTI-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:6016981 "Beilstein Registry Number"
xref: ChemIDplus:86714-34-3 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_parent_hydride CHEBI:16092
relationship: has_role CHEBI:38849

[Term]
id: CHEBI:35584
name: purine
synonym: "purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:35570

[Term]
id: CHEBI:17258
name: 7H-purine
alt_id: CHEBI:8639
alt_id: CHEBI:14968
def: "A purine that has formula C5H4N4." []
synonym: "7H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Purine" EXACT [KEGG COMPOUND:]
synonym: "purine" RELATED [UniProt:]
synonym: "C5H4N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ncc2[nH]cnc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-QDQILVOLCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:120-73-0 "CAS Registry Number"
xref: Gmelin:601779 "Gmelin Registry Number"
xref: Beilstein:3200 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00465 "KEGG COMPOUND"
xref: KEGG COMPOUND:120-73-0 "CAS Registry Number"
is_a: CHEBI:35584
relationship: is_tautomer_of CHEBI:35586
relationship: is_tautomer_of CHEBI:35588
relationship: is_tautomer_of CHEBI:35589

[Term]
id: CHEBI:35586
name: 1H-purine
alt_id: CHEBI:201485
def: "A purine that has formula C5H4N4." []
synonym: "1H-purine" EXACT [ChEBI:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
synonym: "c1nc2c[nH]cnc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-BRMMOCHJCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2379911 "Gmelin Registry Number"
is_a: CHEBI:35584
relationship: is_tautomer_of CHEBI:17258
relationship: is_tautomer_of CHEBI:35589
relationship: is_tautomer_of CHEBI:35588

[Term]
id: CHEBI:35588
name: 3H-purine
def: "A purine that has formula C5H4N4." []
synonym: "3H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
synonym: "c1nc2cnc[nH]c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-FZOZFQFYCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35584
relationship: is_tautomer_of CHEBI:17258
relationship: is_tautomer_of CHEBI:35586
relationship: is_tautomer_of CHEBI:35589

[Term]
id: CHEBI:35589
name: 9H-purine
def: "A purine that has formula C5H4N4." []
synonym: "9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4N4" RELATED FORMULA [ChEBI:]
synonym: "c1ncc2nc[nH]c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDCGOANMDULRCW-BGGKNDAXCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:606899 "Beilstein Registry Number"
xref: Gmelin:3120 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:120-73-0 "CAS Registry Number"
is_a: CHEBI:35584
relationship: is_tautomer_of CHEBI:17258
relationship: is_tautomer_of CHEBI:35588
relationship: is_tautomer_of CHEBI:35586

[Term]
id: CHEBI:16708
name: adenine
alt_id: CHEBI:13733
alt_id: CHEBI:2470
alt_id: CHEBI:22236
alt_id: CHEBI:479069
alt_id: CHEBI:40579
def: "A purine nucleobase that has formula C5H5N5." []
synonym: "9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ade" EXACT [CBN:]
synonym: "Adenin" EXACT [NIST Chemistry WebBook:]
synonym: "6-Aminopurine" EXACT [KEGG COMPOUND:]
synonym: "Adenine" EXACT [KEGG COMPOUND:]
synonym: "A" RELATED [ChEBI:]
synonym: "ADENINE" EXACT [MSDchem:]
synonym: "C5H5N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ncnc2[nH]cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h9H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GFFGJBXGBJISGV-KYDDBTJZCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:608603 "Beilstein Registry Number"
xref: ChemIDplus:73-24-5 "CAS Registry Number"
xref: Gmelin:3903 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:73-24-5 "CAS Registry Number"
xref: KEGG COMPOUND:73-24-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00147 "KEGG COMPOUND"
xref: MSDchem:ADE "MSDchem"
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" EXACT [ChEBI:]
synonym: "1H-imidazo[2,1-i]purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,N(6)-ethenoadenine" EXACT [ChemIDplus:]
synonym: "C7H5N5" RELATED FORMULA [ChemIDplus:]
synonym: "c1cn2cnc3nc[nH]c3c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGVOXGPIHFKUGM-BGGKNDAXCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13875-63-3 "CAS Registry Number"
relationship: has_role CHEBI:25435
relationship: has_functional_parent CHEBI:16708
is_a: CHEBI:36690
relationship: is_tautomer_of CHEBI:42173

[Term]
id: CHEBI:25272
name: methyladenine
relationship: has_functional_parent CHEBI:16708

[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" EXACT [ChEBI:]
synonym: "1-methyladenine" EXACT [UniProt:]
synonym: "1-Methyladenine" EXACT [KEGG COMPOUND:]
synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cn1cnc2[nH]cnc2c1=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SATCOUWSAZBIJO-BGGKNDAXCV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02216 "KEGG COMPOUND"
xref: KEGG COMPOUND:5142-22-3 "CAS Registry Number"
is_a: CHEBI:25272

[Term]
id: CHEBI:38635
name: 3-methyladenine
alt_id: CHEBI:21828
alt_id: CHEBI:40596
alt_id: CHEBI:201333
alt_id: CHEBI:1590
def: "A methyladenine that has formula C6H7N5." []
synonym: "6-amino-3-methylpurine" EXACT [NIST Chemistry WebBook:]
synonym: "3-methyl-3H-adenine" EXACT [ChemIDplus:]
synonym: "3-METHYL-3H-PURIN-6-YLAMINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSASIHFSFGAIJM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5142-23-4 "CAS Registry Number"
xref: Beilstein:146087 "Beilstein Registry Number"
xref: Gmelin:279109 "Gmelin Registry Number"
xref: ChemIDplus:5142-23-4 "CAS Registry Number"
xref: MSDchem:ADK "MSDchem"
xref: KEGG COMPOUND:5142-23-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00913 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "6-Methyladenine" EXACT [ChemIDplus:]
synonym: "N6-Monomethyladenine" EXACT [ChemIDplus:]
synonym: "N6-Methyladenine" EXACT [KEGG COMPOUND:]
synonym: "6-Methylaminopurine" EXACT [KEGG COMPOUND:]
synonym: "C6H7N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNc1ncnc2[nH]cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)/f/h7,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKOMXBHMKXXTNW-BVBTXPNWCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:610040 "Beilstein Registry Number"
xref: ChemIDplus:443-72-1 "CAS Registry Number"
xref: KEGG COMPOUND:443-72-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08434 "KEGG COMPOUND"
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" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:16708

[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
relationship: has_role CHEBI:23530

[Term]
id: CHEBI:17660
name: N(6)-dimethylallyladenine
alt_id: CHEBI:12669
alt_id: CHEBI:46485
alt_id: CHEBI:597444
alt_id: CHEBI:7407
alt_id: CHEBI:21866
alt_id: CHEBI:12658
def: "A 6-isopentenylaminopurine that has formula C10H13N5." []
synonym: "N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N6-(3-Methylbut-2-enyl)adenine" EXACT [KEGG COMPOUND:]
synonym: "6-(gamma,gamma-Dimethylallylamino)purine" EXACT [KEGG COMPOUND:]
synonym: "N6-(delta2-Isopentenyl)-adenine" EXACT [KEGG COMPOUND:]
synonym: "N6-Dimethylallyladenine" EXACT [KEGG COMPOUND:]
synonym: "N6-(3-methylbut-2-enyl)adenine" EXACT [ChEBI:]
synonym: "N6-(delta2-isopentenyl)adenine" EXACT [ChEBI:]
synonym: "iP" EXACT [ChEBI:]
synonym: "C10H13N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCNc1ncnc2[nH]cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYVABZIGRDEKCD-KZZMUEETCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:2365-40-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04083 "KEGG COMPOUND"
is_a: CHEBI:38643
relationship: has_role CHEBI:23530

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZKQTCBAMSWPJD-KZZMUEETCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1217241 "Beilstein Registry Number"
is_a: CHEBI:38643
relationship: has_role CHEBI:23530

[Term]
id: CHEBI:16522
name: trans-zeatin
alt_id: CHEBI:598064
alt_id: CHEBI:12882
alt_id: CHEBI:27359
alt_id: CHEBI:614615
alt_id: CHEBI:10107
def: "A zeatin that has formula C10H13N5O." []
synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol" EXACT [ChemIDplus:]
synonym: "(E)-zeatin" EXACT [ChemIDplus:]
synonym: "(E)-2-methyl-4-(purin-6-ylamino)-2-buten-1-ol" EXACT [ChemIDplus:]
synonym: "(E)-2-methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" EXACT [IUBMB:]
synonym: "(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zeatin" EXACT [KEGG COMPOUND:]
synonym: "N6-(4-Hydroxyisopentenyl)adenine" EXACT [KEGG COMPOUND:]
synonym: "(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C10H13N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/CNc1ncnc2[nH]cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZKQTCBAMSWPJD-IQJMLFGSDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:616241 "Beilstein Registry Number"
xref: ChemIDplus:1637-39-4 "CAS Registry Number"
xref: KEGG COMPOUND:32771-64-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00371 "KEGG COMPOUND"
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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZKQTCBAMSWPJD-LROJEWMLDQ" EXACT InChIKey [ChEBI:]
xref: MSDchem:ZEA "MSDchem"
xref: Beilstein:1217242 "Beilstein Registry Number"
is_a: CHEBI:15333

[Term]
id: CHEBI:17524
name: 6-alkylaminopurine
alt_id: CHEBI:21880
alt_id: CHEBI:12667
alt_id: CHEBI:7413
synonym: "6-alkylaminopurines" EXACT [ChEBI:]
synonym: "N6-Alkylaminopurine" EXACT [KEGG COMPOUND:]
synonym: "C5H4N5R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02860 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16708

[Term]
id: CHEBI:17874
name: dihydrozeatin
alt_id: CHEBI:14165
alt_id: CHEBI:23794
alt_id: CHEBI:4596
def: "A 6-alkylaminopurine that has formula C10H15N5O." []
synonym: "N(6)-(4-hydroxyisopentanyl)adenine" EXACT [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" EXACT [ChEBI:]
synonym: "N6-(4-Hydroxyisopentanyl)adenine" EXACT [KEGG COMPOUND:]
synonym: "Dihydrozeatin" EXACT [KEGG COMPOUND:]
synonym: "2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C10H15N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(CO)CCNc1[nH]cnc2ncnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXFACTAYGKKOQB-YWZGMMCPCU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02029 "KEGG COMPOUND"
xref: KEGG COMPOUND:23599-75-9 "CAS Registry Number"
is_a: CHEBI:17524
relationship: has_role CHEBI:23530

[Term]
id: CHEBI:43130
name: N(6)-(furan-2-ylmethyl)adenine
relationship: has_functional_parent CHEBI:16708
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" EXACT [ChEBI:]
synonym: "C5H4N5" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:16708
is_a: CHEBI:24433

[Term]
id: CHEBI:16235
name: guanine
alt_id: CHEBI:14372
alt_id: CHEBI:5563
alt_id: CHEBI:42948
alt_id: CHEBI:14371
alt_id: CHEBI:464690
alt_id: CHEBI:24443
def: "A purine nucleobase that has formula C5H5N5O." []
synonym: "Gua" EXACT [CBN:]
synonym: "2-amino-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-6-hydroxypurine" EXACT [KEGG COMPOUND:]
synonym: "Guanine" EXACT [KEGG COMPOUND:]
synonym: "GUANINE" EXACT [MSDchem:]
synonym: "G" RELATED [ChEBI:]
synonym: "C5H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2[nH]cnc2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h8,10H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYTPUPDQBNUYGX-GSQBSFCVCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:147911 "Beilstein Registry Number"
xref: Gmelin:431879 "Gmelin Registry Number"
xref: ChemIDplus:73-40-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:73-40-5 "CAS Registry Number"
xref: KEGG COMPOUND:73-40-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00242 "KEGG COMPOUND"
xref: MSDchem:GUN "MSDchem"
is_a: CHEBI:26386
relationship: has_parent_hydride CHEBI:35589
is_a: CHEBI:25810
is_a: CHEBI:20702

[Term]
id: CHEBI:25305
name: methylguanine
relationship: has_functional_parent CHEBI:16235

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFLVMTUMFYRZCB-HDAMEQSMCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:938-85-2 "CAS Registry Number"
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:]
xref: KEGG COMPOUND:C02230 "KEGG COMPOUND"
xref: KEGG COMPOUND:2958-98-7 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHBSBNYEHDQRCP-XLKFYZMLCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:981316 "Beilstein Registry Number"
xref: ChemIDplus:2958-98-7 "CAS Registry Number"
is_a: CHEBI:1604
relationship: is_tautomer_of CHEBI:46892
relationship: is_tautomer_of CHEBI:46893

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHBSBNYEHDQRCP-HDAMEQSMCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:979248 "Beilstein Registry Number"
is_a: CHEBI:1604
relationship: is_tautomer_of CHEBI:27564
relationship: is_tautomer_of CHEBI:46893

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12)/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHBSBNYEHDQRCP-LTOSFFJOCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4424493 "Beilstein Registry Number"
is_a: CHEBI:1604
relationship: is_tautomer_of CHEBI:27564
relationship: is_tautomer_of CHEBI:46892

[Term]
id: CHEBI:2274
name: 7-methylguanine
synonym: "7-Methylguanine" EXACT [KEGG COMPOUND:]
synonym: "C6H7N5O" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02242 "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" EXACT [ChemIDplus:]
synonym: "7-methylguanine" RELATED [ChemIDplus:]
synonym: "2-amino-7-methylhypoxanthine" EXACT [ChemIDplus:]
synonym: "2-amino-7-methyl-1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N(7)-methylguanine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H7N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2nc(N)[nH]c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h10H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZWGECJQACGGTI-HYFQGNCWCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:174245 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:578-76-7 "CAS Registry Number"
xref: Gmelin:201577 "Gmelin Registry Number"
xref: ChemIDplus:578-76-7 "CAS Registry Number"
is_a: CHEBI:2274
relationship: is_tautomer_of CHEBI:46894
relationship: is_tautomer_of CHEBI:46897

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZWGECJQACGGTI-LTOSFFJOCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1110391 "Beilstein Registry Number"
is_a: CHEBI:2274
relationship: is_tautomer_of CHEBI:28664
relationship: is_tautomer_of CHEBI:46897

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/f/h12H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZWGECJQACGGTI-GVINCRARCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:647372 "Beilstein Registry Number"
is_a: CHEBI:2274
relationship: is_tautomer_of CHEBI:28664
relationship: is_tautomer_of CHEBI:46894

[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:]
relationship: is_substituent_group_from CHEBI:16235
is_a: CHEBI:52494

[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" EXACT [ChemIDplus:]
synonym: "2H-1-benzopyran" EXACT [ChemIDplus:]
synonym: "Delta-3-chromene" EXACT [NIST Chemistry WebBook:]
synonym: "3-chromene" EXACT [NIST Chemistry WebBook:]
synonym: "2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
synonym: "C1Oc2ccccc2C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYNSBQPICQTCGU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:254-04-6 "CAS Registry Number"
xref: ChemIDplus:254-04-6 "CAS Registry Number"
xref: Beilstein:109871 "Beilstein Registry Number"
is_a: CHEBI:35602
relationship: is_tautomer_of CHEBI:35603

[Term]
id: CHEBI:2367
name: abyssinone I
alt_id: CHEBI:546262
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MITHUEHYZARDCT-SFHVURJKBO" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12140050 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09318 "KEGG COMPOUND"
xref: KEGG COMPOUND:77263-07-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
synonym: "C1C=COc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCIDEANDDNSHQC-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:111589 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:254-03-5 "CAS Registry Number"
is_a: CHEBI:35602
relationship: is_tautomer_of CHEBI:35601

[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" EXACT [ChemIDplus:]
synonym: "azinepurine" EXACT [ChemIDplus:]
synonym: "pteridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pteridine" EXACT [KEGG COMPOUND:]
synonym: "C6H4N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cnc2ncncc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPNGPNLZQNNVQM-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:364077 "Gmelin Registry Number"
xref: Beilstein:115341 "Beilstein Registry Number"
xref: ChemIDplus:91-18-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07581 "KEGG COMPOUND"
xref: KEGG COMPOUND:91-18-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C9H7O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2[o+]cccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPBGLQJDCUZXEF-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1562952 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-6H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFJCPDOGFAYSTF-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:109937 "Beilstein Registry Number"
is_a: CHEBI:36117
relationship: is_tautomer_of CHEBI:36116

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-5,7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRZZTRULFLCGBS-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36117
relationship: is_tautomer_of CHEBI:36115

[Term]
id: CHEBI:36119
name: isochromenylium
def: "An isochromene that has formula C9H7O." []
synonym: "isochromenium" EXACT [ChEBI:]
synonym: "isochromenylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c[o+]ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQZLFOAQOCSCBJ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35570
is_a: CHEBI:38180
is_a: CHEBI:38761

[Term]
id: CHEBI:36597
name: phthalazine
def: "A phthalazine that has formula C8H6N2." []
synonym: "benzo[d]pyridazine" EXACT [NIST Chemistry WebBook:]
synonym: "beta-phenodiazine" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-benzodiazine" EXACT [ChemIDplus:]
synonym: "phthalazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-diazanaphthalene" EXACT [ChemIDplus:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cnncc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFSXCDWNBUNEEM-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:218064 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:253-52-1 "CAS Registry Number"
xref: Beilstein:109240 "Beilstein Registry Number"
xref: ChemIDplus:253-52-1 "CAS Registry Number"
is_a: CHEBI:35570
is_a: CHEBI:38768
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:36616
name: quinoxaline
alt_id: CHEBI:159843
def: "A quinoxaline that has formula C8H6N2." []
synonym: "benzo[a]pyrazine" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-benzodiazine" EXACT [ChemIDplus:]
synonym: "1,4-naphthyridine" EXACT [NIST Chemistry WebBook:]
synonym: "benzoparadiazine" EXACT [ChemIDplus:]
synonym: "quinoxaline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-diazanaphthalene" EXACT [ChemIDplus:]
synonym: "Chinoxalin" EXACT [ChEBI:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nccnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSCHRSMBECNVNS-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:109351 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:91-19-0 "CAS Registry Number"
xref: ChemIDplus:91-19-0 "CAS Registry Number"
xref: Gmelin:82755 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFRYUAVNPBUEIC-WXRBYKJCCM" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:36616
is_a: CHEBI:38891

[Term]
id: CHEBI:8712
name: quinalpho
def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." []
synonym: "Diethyl O-(quinoxalin-2-yl) thiophosphate" EXACT [NIST Chemistry WebBook:]
synonym: "Quinalphos" EXACT [KEGG COMPOUND:]
synonym: "Diethyl O-(2-quinoxalyl) phosphorothioate" EXACT [NIST Chemistry WebBook:]
synonym: "Bayrusil" EXACT [ChemIDplus:]
synonym: "O,O-diethyl O-quinoxalin-2-yl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(2-quinoxalinyl) ester" EXACT [ChemIDplus:]
synonym: "O,O-diethyl O-quinoxalin-2-yl thiophosphate" EXACT [IUPAC:]
synonym: "C12H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1cnc2ccccc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYQUHIFYBATCCY-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13593-03-8 "CAS Registry Number"
xref: KEGG COMPOUND:13593-03-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11030 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38890

[Term]
id: CHEBI:36617
name: cinnoline
alt_id: CHEBI:568435
def: "A cinnoline that has formula C8H6N2." []
synonym: "cinnoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-diazanaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[c]pyridazine" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-phenodiazine" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-benzodiazine" EXACT [ChemIDplus:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nnccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCZVZNOTHYJIEI-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:253-66-7 "CAS Registry Number"
xref: ChemIDplus:253-66-7 "CAS Registry Number"
xref: Beilstein:109227 "Beilstein Registry Number"
xref: Gmelin:1126565 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-7H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDRVFDDBLLKWRI-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36620
relationship: is_tautomer_of CHEBI:36619
relationship: is_tautomer_of CHEBI:36645

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKOSGWKYFINVGX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36620
relationship: is_tautomer_of CHEBI:36618
relationship: is_tautomer_of CHEBI:36645

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9N/c1-3-7-10-8-4-2-6-9(10)5-1/h1,3-8H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHBPDRSACQBQET-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36620
relationship: is_tautomer_of CHEBI:36618
relationship: is_tautomer_of CHEBI:36619

[Term]
id: CHEBI:36621
name: quinazoline
alt_id: CHEBI:181747
def: "An ortho-fused heteroarene that has formula C8H6N2." []
synonym: "5,6-benzopyrimidine" EXACT [ChemIDplus:]
synonym: "1,3-benzodiazine" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[a]pyrimidine" EXACT [ChEBI:]
synonym: "1,3-diazanaphthalene" EXACT [ChemIDplus:]
synonym: "Chinazolin" EXACT [ChEBI:]
synonym: "phenmiazine" EXACT [ChemIDplus:]
synonym: "quinazoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2ncncc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWVCLYRUEFBMGU-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:253-82-7 "CAS Registry Number"
xref: Gmelin:663230 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:253-82-7 "CAS Registry Number"
xref: Beilstein:109370 "Beilstein Registry Number"
is_a: CHEBI:35570
is_a: CHEBI:38530
is_a: CHEBI:50893
is_a: CHEBI:52362

[Term]
id: CHEBI:36622
name: benzimidazole
synonym: "Benzimidazol" EXACT [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:211896
alt_id: CHEBI:41272
alt_id: CHEBI:3028
def: "A benzimidazole that has formula C7H6N2." []
synonym: "BENZIMIDAZOLE" EXACT [MSDchem:]
synonym: "Hbzim" EXACT [IUPAC:]
synonym: "1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzoglyoxaline" EXACT [ChemIDplus:]
synonym: "Hbim" EXACT [IUPAC:]
synonym: "1,3-benzodiazole" EXACT [ChemIDplus:]
synonym: "1,3-diazaindene" EXACT [ChemIDplus:]
synonym: "azindole" EXACT [ChemIDplus:]
synonym: "o-benzimidazole" EXACT [NIST Chemistry WebBook:]
synonym: "Benzimidazole" EXACT [KEGG COMPOUND:]
synonym: "benzimidazole" RELATED [IUPAC:]
synonym: "C7H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2[nH]cnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYZJCKYKOHLVJF-FZOZFQFYCC" EXACT InChIKey [ChEBI:]
xref: MSDchem:BZI "MSDchem"
xref: KEGG COMPOUND:51-17-2 "CAS Registry Number"
xref: ChemIDplus:51-17-2 "CAS Registry Number"
xref: Beilstein:109682 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:51-17-2 "CAS Registry Number"
xref: Gmelin:3106 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02009 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:33173
is_a: CHEBI:36622
relationship: is_tautomer_of CHEBI:36623
relationship: is_tautomer_of CHEBI:36639
relationship: is_tautomer_of CHEBI:36641
is_a: CHEBI:38180

[Term]
id: CHEBI:45979
name: thiabendazole
alt_id: CHEBI:45977
alt_id: CHEBI:9526
alt_id: CHEBI:126590
def: "A benzimidazole that has formula C10H7N3S." []
synonym: "2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE" EXACT [MSDchem:]
synonym: "Mintezol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "2-(1,3-thiazol-4-yl)-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "TBZ" EXACT [ChemIDplus:]
synonym: "MK 360" EXACT [ChemIDplus:]
synonym: "Equizole" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Thiabendazole" EXACT [KEGG COMPOUND:]
synonym: "Tiabendazole" EXACT [KEGG COMPOUND:]
synonym: "4-(2-benzimidazolyl)thiazole" EXACT [ChemIDplus:]
synonym: "Thibenzole" EXACT BRAND_NAME [ChemIDplus:]
synonym: "C10H7N3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2[nH]c(nc2c1)-c1cscn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJCNZQLZVWNLKY-XWKXFZRBCN" EXACT InChIKey [ChEBI:]
xref: Patent:US3017415 "Patent"
xref: DrugBank:DB00730 "DrugBank"
xref: MSDchem:TMG "MSDchem"
xref: KEGG DRUG:D00372 "KEGG DRUG"
xref: Beilstein:611403 "Beilstein Registry Number"
xref: ChemIDplus:148-79-8 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:41275
is_a: CHEBI:22715
relationship: has_role CHEBI:35444

[Term]
id: CHEBI:40205
name: 5-methyl-1H-benzimidazole
alt_id: CHEBI:40201
alt_id: CHEBI:33069
alt_id: CHEBI:361610
synonym: "5-METHYLBENZIMIDAZOLE" EXACT [MSDchem:]
synonym: "5-methyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-methyl-1H-benzimidazole" EXACT [MSDchem:]
synonym: "C8H8N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc2[nH]cnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWXZXCZBMQPOBF-BGGKNDAXCS" EXACT InChIKey [ChEBI:]
xref: MSDchem:5MB "MSDchem"
xref: Beilstein:2628 "Beilstein Registry Number"
xref: ChemIDplus:614-97-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:614-97-1 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:41275

[Term]
id: CHEBI:6704
name: mebendazole
alt_id: CHEBI:129637
def: "A benzimidazole that has formula C16H13N3O3." []
synonym: "Mebendazole" EXACT [KEGG COMPOUND:]
synonym: "(5-benzoyl-1H-benzimidazol-2-yl)-carbamic acid methyl ester" EXACT [ChemIDplus:]
synonym: "MBDZ" EXACT [ChemIDplus:]
synonym: "methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vermox" EXACT [ChemIDplus:]
synonym: "C16H13N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPXLLQIJSORQAM-FQFUPTBWCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:759809 "Beilstein Registry Number"
xref: KEGG DRUG:D00368 "KEGG DRUG"
xref: ChemIDplus:31431-39-7 "CAS Registry Number"
relationship: has_role CHEBI:35444
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-3,5H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSTRESXSGAUGKC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36622
relationship: is_tautomer_of CHEBI:41275
relationship: is_tautomer_of CHEBI:36639
relationship: is_tautomer_of CHEBI:36641

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLMVLMCSXDIGSW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36622
relationship: is_tautomer_of CHEBI:41275
relationship: is_tautomer_of CHEBI:36623
relationship: is_tautomer_of CHEBI:36641

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRKAZVNMMPXRKG-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36622
relationship: is_tautomer_of CHEBI:41275
relationship: is_tautomer_of CHEBI:36639
relationship: is_tautomer_of CHEBI:36623

[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
alt_id: CHEBI:568170
def: "A naphthyridine that has formula C8H6N2." []
synonym: "1,5-pyridopyridine" EXACT [NIST Chemistry WebBook:]
synonym: "1,5-diazanaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "1,5-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2cccnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMLKTERJLVWEJJ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:109350 "Beilstein Registry Number"
xref: ChemIDplus:254-79-5 "CAS Registry Number"
xref: Gmelin:279001 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:254-79-5 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,7-pyridopyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2cnccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-2-7-3-5-9-6-8(7)10-4-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXBVNILGVJVVMH-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:253-69-0 "CAS Registry Number"
xref: Beilstein:109360 "Beilstein Registry Number"
xref: ChemIDplus:253-69-0 "CAS Registry Number"
is_a: CHEBI:36624

[Term]
id: CHEBI:36627
name: 1,6-naphthyridine
def: "A naphthyridine that has formula C8H6N2." []
synonym: "1,6-pyridopyridine" EXACT [NIST Chemistry WebBook:]
synonym: "1,6-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,6-diazanaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2ccncc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-2-7-6-9-5-3-8(7)10-4-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSOSXKMEQPYESP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:253-72-5 "CAS Registry Number"
xref: Gmelin:2399721 "Gmelin Registry Number"
xref: Beilstein:109369 "Beilstein Registry Number"
xref: ChemIDplus:253-72-5 "CAS Registry Number"
is_a: CHEBI:36624

[Term]
id: CHEBI:36628
name: 1,8-naphthyridine
alt_id: CHEBI:528271
def: "A naphthyridine that has formula C8H6N2." []
synonym: "1,8-diazanaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "1,8-naphthyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-pyridopyridine" EXACT [NIST Chemistry WebBook:]
synonym: "napy" EXACT [IUPAC:]
synonym: "C8H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2ncccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLBAYUMRQUHISI-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:254-60-4 "CAS Registry Number"
xref: Beilstein:109347 "Beilstein Registry Number"
xref: ChemIDplus:254-60-4 "CAS Registry Number"
xref: Gmelin:27124 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-3-9-5-8-6-10-4-2-7(1)8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCMMECMKVPHMDE-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:109228 "Beilstein Registry Number"
xref: ChemIDplus:253-45-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:253-45-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2/c1-3-9-6-8-2-4-10-5-7(1)8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSNMISUJOQAFRR-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:606137 "Beilstein Registry Number"
xref: ChemIDplus:253-50-9 "CAS Registry Number"
xref: Gmelin:1043067 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:253-50-9 "CAS Registry Number"
is_a: CHEBI:36624

[Term]
id: CHEBI:36646
name: quinolizinylium
def: "A quinolizine that has formula C9H8N." []
synonym: "2,5-didehydro-2H-quinolizin-5-ium" EXACT [IUPAC:]
synonym: "4a-azonianaphthalene" EXACT [IUPAC:]
synonym: "quinolizinium" EXACT [IUPAC:]
synonym: "5lambda(5)-quinolizin-5-ylium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H8N" RELATED FORMULA [ChEBI:]
synonym: "c1cc[n+]2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-8H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUOHRXPYGSKUGT-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1423269 "Beilstein Registry Number"
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
alt_id: CHEBI:242564
def: "An indazole that has formula C7H6N2." []
synonym: "2-azaindole" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-diazaindene" EXACT [ChemIDplus:]
synonym: "1H-indazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-benzopyrazole" EXACT [NIST Chemistry WebBook:]
synonym: "indazole" RELATED [ChemIDplus:]
synonym: "C7H6N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2[nH]ncc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAXOFTOLAUCFNW-BGGKNDAXCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:271-44-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:271-44-3 "CAS Registry Number"
is_a: CHEBI:36671
relationship: is_tautomer_of CHEBI:36670

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAXOFTOLAUCFNW-FZOZFQFYCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36671
relationship: is_tautomer_of CHEBI:36669

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODMMNALOCMNQJZ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36672
relationship: is_tautomer_of CHEBI:36673

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHONATOJHSQDPZ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36672
relationship: is_tautomer_of CHEBI:36653

[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:41220
alt_id: CHEBI:34570
def: "A benzofuran that has formula C8H6O." []
synonym: "1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "coumarone" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[b]furan" EXACT [NIST Chemistry WebBook:]
synonym: "cumarone" EXACT [NIST Chemistry WebBook:]
synonym: "coumaron" EXACT [ChemIDplus:]
synonym: "BENZOFURAN" EXACT [MSDchem:]
synonym: "Benzofuran" EXACT [KEGG COMPOUND:]
synonym: "C8H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2occc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IANQTJSKSUMEQM-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:260881 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:271-89-6 "CAS Registry Number"
xref: ChemIDplus:271-89-6 "CAS Registry Number"
xref: Beilstein:107704 "Beilstein Registry Number"
xref: MSDchem:BZF "MSDchem"
xref: KEGG COMPOUND:271-89-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14512 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "C8H6O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cocc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXGVMFHEKMGWMA-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1305644 "Beilstein Registry Number"
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
alt_id: CHEBI:242766
def: "A benzothiophene that has formula C8H6S." []
synonym: "1-thiaindene" EXACT [ChemIDplus:]
synonym: "benzothiofuran" EXACT [ChemIDplus:]
synonym: "benzo[b]thiophene" EXACT [NIST Chemistry WebBook:]
synonym: "thianaphthene" EXACT [ChemIDplus:]
synonym: "1-benzothiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6S" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2sccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCEHBMOGCRZNNI-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95-15-8 "CAS Registry Number"
xref: Gmelin:142782 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:95-15-8 "CAS Registry Number"
xref: Beilstein:80580 "Beilstein Registry Number"
is_a: CHEBI:35857
is_a: CHEBI:38836

[Term]
id: CHEBI:36953
name: 2-benzothiophene
def: "A 2-benzothiophene that has formula C8H6S." []
synonym: "benzo[c]thiophene" EXACT [NIST Chemistry WebBook:]
synonym: "2-benzothiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H6S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cscc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYTMVABTDYMBQK-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:874374 "Gmelin Registry Number"
xref: ChemIDplus:270-82-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:270-82-6 "CAS Registry Number"
xref: Beilstein:1280862 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQFQCHIDRBIESA-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1363726 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8N2/c1-2-4-9-8(3-1)7-10-5-6-11-9/h1-7,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUJAGMICFDYKNR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:264-64-2 "CAS Registry Number"
is_a: CHEBI:22720
is_a: CHEBI:35570

[Term]
id: CHEBI:5103
name: flumazenil
alt_id: CHEBI:100635
def: "A 1,4-benzodiazepine that has formula C15H14FN3O3." []
synonym: "flumazenilum" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "Lanexat" EXACT BRAND_NAME [DrugBank:]
synonym: "Anexate" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFBIFZUFASYYRE-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00697 "KEGG DRUG"
xref: ChemIDplus:78755-81-4 "CAS Registry Number"
xref: Beilstein:4763661 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07825 "KEGG COMPOUND"
xref: DrugBank:DB01205 "DrugBank"
is_a: CHEBI:38431
relationship: has_role CHEBI:50247
relationship: has_role CHEBI:50267
relationship: has_role CHEBI:50268

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O/c1-2-5-6(7-3-1)8-4-9-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNNHQVPFZIFNFK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3537692 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5N3/c1-2-7-5-9-4-3-8-6(1)9/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQWQQQGKMHENOC-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:606563 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "imidazo[1,2-c]pyrimidin-5(6H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,N(4)-Ethanocytosine" EXACT [ChemIDplus:]
synonym: "C6H5N3O" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1NC=CC2NC=CN12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-5,7H,(H,8,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFYBZSUHXJBDMM-FZOZFQFYCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55662-66-3 "CAS Registry Number"
xref: Beilstein:607434 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16040
relationship: has_parent_hydride CHEBI:35874
relationship: has_role CHEBI:25435
is_a: CHEBI:27171

[Term]
id: CHEBI:38814
name: 1,3-benzoxazole
alt_id: CHEBI:568171
def: "A 1,3-benzoxazole that has formula C7H5NO." []
synonym: "Benzoxazole" EXACT [ChemIDplus:]
synonym: "1-Oxa-3-aza-1H-indene" EXACT [ChemIDplus:]
synonym: "1-Oxa-3-azaindene" EXACT [ChemIDplus:]
synonym: "1,3-benzoxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2ocnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCMCBBGGLRIHSE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:109467 "Beilstein Registry Number"
xref: ChemIDplus:273-53-0 "CAS Registry Number"
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:]
xref: ChemIDplus:86089-80-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,2,4-benzotriazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5N3" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2nncnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N3/c1-2-4-7-6(3-1)8-5-9-10-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDAXJBDYNVDMDF-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:254-87-5 "CAS Registry Number"
xref: Beilstein:111679 "Beilstein Registry Number"
is_a: CHEBI:39097

[Term]
id: CHEBI:38010
name: apazone
synonym: "1,2-Dihydro-3-dimethylamino-7-methyl-1,2-(propylmalonyl)-1,2,4-benzotriazine" EXACT [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" EXACT [ChemIDplus:]
synonym: "3-Dimethylamino-7-methyl-1,2-(n-propylmalonyl)-1,2-dihydro-1,2,4-benzotriazine" EXACT [ChemIDplus:]
synonym: "Azapropazone" EXACT [ChemIDplus:]
synonym: "C16H20N4O2" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC1C(=O)N2N(C1=O)c1cc(C)ccc1N=C2N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPHPHYZQRGLTBO-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:623763 "Beilstein Registry Number"
xref: ChemIDplus:13539-59-8 "CAS Registry Number"
relationship: has_role CHEBI:35841
relationship: has_role CHEBI:35475
relationship: has_parent_hydride CHEBI:38011

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWQPOVKKUWUEKE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:606374 "Beilstein Registry Number"
is_a: CHEBI:39097

[Term]
id: CHEBI:2953
name: azinphos-methyl
alt_id: CHEBI:552905
def: "An organothiophosphate insecticide that has formula C10H12N3O3PS2." []
synonym: "Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" EXACT [ChemIDplus:]
synonym: "Azinphos methyl" EXACT [KEGG COMPOUND:]
synonym: "O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate" EXACT [ChemIDplus:]
synonym: "3-(mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azinphosmethyl" EXACT [ChemIDplus:]
synonym: "Guthion" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate" EXACT [IUPAC:]
synonym: "C10H12N3O3PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)SCn1nnc2ccccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJJOSEISRRTUQB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:86-50-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:86-50-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11018 "KEGG COMPOUND"
xref: ChemIDplus:86-50-0 "CAS Registry Number"
xref: Beilstein:280476 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:37733
relationship: has_parent_hydride CHEBI:38586
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38587
name: azinphos-ethyl
def: "An organothiophosphate insecticide that has formula C12H16N3O3PS2." []
synonym: "O,O-Diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) phosphorodithioate" EXACT [ChemIDplus:]
synonym: "Phosphorodithioic acid, O,O-diethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester" EXACT [ChemIDplus:]
synonym: "Azinphos ethyl" EXACT [ChemIDplus:]
synonym: "O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl azinphos" EXACT [ChemIDplus:]
synonym: "3,4-Dihydro-4-oxo-3-benzotriazinylmethyl O,O-diethyl phosphorodithioate" EXACT [ChemIDplus:]
synonym: "Gusathion" EXACT [ChemIDplus:]
synonym: "C12H16N3O3PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQVGAIADHNPSME-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2642-71-9 "CAS Registry Number"
xref: Beilstein:297468 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2642-71-9 "CAS Registry Number"
relationship: has_role CHEBI:22153
relationship: has_parent_hydride CHEBI:38586
is_a: CHEBI:25715
is_a: CHEBI:37512
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:33286

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APXRHPDHORGIEB-BGGKNDAXCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:3198 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "4-Hydroxypyrazolo(3,4-d)pyrimidine" EXACT [ChemIDplus:]
synonym: "AL-100" EXACT [ChemIDplus:]
synonym: "4-Hydroxypyrazolyl(3,4-d)pyrimidine" EXACT [ChemIDplus:]
synonym: "4-Hydroxypyrazolopyrimidine" EXACT [ChemIDplus:]
synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one" EXACT [ChemIDplus:]
synonym: "Allopurinolum" EXACT [ChemIDplus:]
synonym: "4H-Pyrazolo(3,4-d)pyrimidin-4-one" EXACT [ChemIDplus:]
synonym: "4'-Hydroxypyrazolol(3,4-d)pyrimidine" EXACT [ChemIDplus:]
synonym: "Alopurinol" EXACT [ChemIDplus:]
synonym: "Zyloprim (TN)" EXACT [KEGG DRUG:]
synonym: "4-Hydroxy-1H-pyrazolo(3,4-d)pyrimidine" EXACT [ChemIDplus:]
synonym: "1,5-Dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one" EXACT [ChemIDplus:]
synonym: "1H-Pyrazolo(3,4-d)pyrimidin-4-ol" EXACT [ChemIDplus:]
synonym: "Allopurinol" EXACT [KEGG DRUG:]
synonym: "4-HPP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFCNXPDARWKPPY-XMBMESGPCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:608611 "Beilstein Registry Number"
xref: DrugBank:DB00437 "DrugBank"
xref: CiteXplore:7602118 "PubMed citation"
xref: ChemIDplus:315-30-0 "CAS Registry Number"
xref: KEGG DRUG:D00224 "KEGG DRUG"
xref: KEGG DRUG:315-30-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:315-30-0 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:50092
is_a: CHEBI:27171
relationship: has_role CHEBI:35221
relationship: has_role CHEBI:35634

[Term]
id: CHEBI:51554
name: 1,2-benzoxazole
alt_id: CHEBI:233084
def: "A 1,2-benzoxazole that has formula C7H5NO." []
synonym: "4,5-Benzisoxazole" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-benzoxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Oxa-2-aza-1H-indene" EXACT [NIST Chemistry WebBook:]
synonym: "Indoxazene" EXACT [NIST Chemistry WebBook:]
synonym: "benzisoxazole" RELATED [ChEBI:]
synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2oncc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTZQTRPPVKQPFO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2154 "Beilstein Registry Number"
xref: ChemIDplus:271-95-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:271-95-4 "CAS Registry Number"
is_a: CHEBI:51545
is_a: CHEBI:35570

[Term]
id: CHEBI:51555
name: 2,1-benzoxazole
alt_id: CHEBI:568173
def: "A 2,1-benzoxazole that has formula C7H5NO." []
synonym: "2,1-benzoxazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,1-Benzisoxazole" EXACT [ChemIDplus:]
synonym: "Anthranil" EXACT [ChemIDplus:]
synonym: "Benz(c)isoxazole" EXACT [ChemIDplus:]
synonym: "C7H5NO" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2nocc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZKCAHQKNJXICB-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:271-58-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:271-58-9 "CAS Registry Number"
xref: Beilstein:2222 "Beilstein Registry Number"
is_a: CHEBI:51546
is_a: CHEBI:35570

[Term]
id: CHEBI:36416
name: mancude organic heterotricyclic parent
synonym: "mancude-ring organic heterotricyclic parents" EXACT [ChEBI:]
synonym: "mancude organic heterotricyclic parents" EXACT [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:]
xref: ChemIDplus:12678-01-2 "CAS Registry Number"
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:154715
alt_id: CHEBI:44973
def: "A phenanthroline that has formula C12H8N2." []
synonym: "1,10-phenanthroline" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-diazaphenanthrene" EXACT [ChemIDplus:]
synonym: "o-Phenanthroline" EXACT [KEGG COMPOUND:]
synonym: "phen" EXACT [IUPAC:]
synonym: "orthophenanthroline" EXACT [ChemIDplus:]
synonym: "1,10-Phenanthroline" EXACT [KEGG COMPOUND:]
synonym: "1,10-PHENANTHROLINE" EXACT [MSDchem:]
synonym: "C12H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1cnc2c(c1)ccc1cccnc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGEZNRSVGBDHLK-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:4040 "Gmelin Registry Number"
xref: ChemIDplus:66-71-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:66-71-7 "CAS Registry Number"
xref: Beilstein:126461 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00604 "KEGG COMPOUND"
xref: KEGG COMPOUND:66-71-7 "CAS Registry Number"
xref: MSDchem:PHN "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZKOMUDCMCEDTM-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:230-46-6 "CAS Registry Number"
xref: Beilstein:4759 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:230-46-6 "CAS Registry Number"
xref: Gmelin:306761 "Gmelin Registry Number"
is_a: CHEBI:36417

[Term]
id: CHEBI:36419
name: 4,7-phenanthroline
alt_id: CHEBI:227754
def: "A phenanthroline that has formula C12H8N2." []
synonym: "4,7-phenanthroline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1cnc2ccc3ncccc3c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DATYUTWESAKQQM-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:230-07-9 "CAS Registry Number"
xref: ChemIDplus:230-07-9 "CAS Registry Number"
xref: Gmelin:218514 "Gmelin Registry Number"
xref: Beilstein:126303 "Beilstein Registry Number"
is_a: CHEBI:36417

[Term]
id: CHEBI:36421
name: phenanthridine
alt_id: CHEBI:616135
def: "A phenanthridine that has formula C13H9N." []
synonym: "3,4-benzoquinoline" EXACT [NIST Chemistry WebBook:]
synonym: "9-azaphenanthrene" EXACT [NIST Chemistry WebBook:]
synonym: "benzo[c]quinoline" EXACT [NIST Chemistry WebBook:]
synonym: "phenanthridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-phenanthridine" EXACT [ChemIDplus:]
synonym: "3,4-benzoisoquinoline" EXACT [ChemIDplus:]
synonym: "C13H9N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)cnc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDOWQLZANAYVLL-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:229-87-8 "CAS Registry Number"
xref: ChemIDplus:229-87-8 "CAS Registry Number"
is_a: CHEBI:36416
is_a: CHEBI:38180
is_a: CHEBI:51245

[Term]
id: CHEBI:42478
name: ethidium
alt_id: CHEBI:174666
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: "ETHIDIUM" EXACT [MSDchem:]
synonym: "homidium" EXACT [ChemIDplus:]
synonym: "ethidium cation" EXACT [ChemIDplus:]
synonym: "C21H20N3" RELATED FORMULA [ChEBI:]
synonym: "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H20N3/h23H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QTANTQQOYSUMLC-LZVFKTKDCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3627183 "Beilstein Registry Number"
xref: MSDchem:ET "MSDchem"
xref: Gmelin:981639 "Gmelin Registry Number"
xref: ChemIDplus:3546-21-2 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:36421
relationship: has_role CHEBI:24853
is_a: CHEBI:51245
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:36420
name: acridine
alt_id: CHEBI:159842
def: "An acridine that has formula C13H9N." []
synonym: "dibenzo[b,e]pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "10-azaanthracene" EXACT [ChemIDplus:]
synonym: "2,3-benzoquinoline" EXACT [ChemIDplus:]
synonym: "acrydine" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,5,6-dibenzopyridine" EXACT [ChemIDplus:]
synonym: "acridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzo[b]quinoline" EXACT [NIST Chemistry WebBook:]
synonym: "9-azaanthracene" EXACT [ChemIDplus:]
synonym: "Akridin" EXACT [NIST Chemistry WebBook:]
synonym: "C13H9N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nc3ccccc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZBUGLKDJFMEHC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:143403 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:260-94-6 "CAS Registry Number"
xref: ChemIDplus:260-94-6 "CAS Registry Number"
xref: Beilstein:120200 "Beilstein Registry Number"
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:]
xref: KEGG COMPOUND:C08060 "KEGG COMPOUND"
xref: KEGG COMPOUND:86-74-8 "CAS Registry Number"
is_a: CHEBI:36416
is_a: CHEBI:48513

[Term]
id: CHEBI:27543
name: 9H-carbazole
alt_id: CHEBI:23006
alt_id: CHEBI:40336
alt_id: CHEBI:491133
def: "A carbazole that has formula C12H9N." []
synonym: "dibenzopyrrole" RELATED [ChemIDplus:]
synonym: "diphenylenimide" EXACT [ChemIDplus:]
synonym: "dibenzo[b,d]pyrrole" EXACT [NIST Chemistry WebBook:]
synonym: "carbazole" RELATED [ChemIDplus:]
synonym: "diphenylenimine" EXACT [NIST Chemistry WebBook:]
synonym: "9-azafluorene" EXACT [ChemIDplus:]
synonym: "9H-carbazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "9H-CARBAZOLE" EXACT [MSDchem:]
synonym: "C12H9N" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)[nH]c1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJOBWOGCFQCDNV-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Patent:US3041349 "Patent"
xref: Patent:US2891965 "Patent"
xref: Gmelin:102490 "Gmelin Registry Number"
xref: Patent:US2913397 "Patent"
xref: ChemIDplus:86-74-8 "CAS Registry Number"
xref: Patent:US3085095 "Patent"
xref: Patent:US2508791 "Patent"
xref: Patent:US2921942 "Patent"
xref: Patent:US2464811 "Patent"
xref: Beilstein:3956 "Beilstein Registry Number"
xref: Patent:US2459135 "Patent"
xref: UM-BBD:c0444 "UM-BBD compID"
xref: NIST Chemistry WebBook:86-74-8 "CAS Registry Number"
xref: MSDchem:9CA "MSDchem"
is_a: CHEBI:3391
relationship: is_tautomer_of CHEBI:36422
relationship: is_tautomer_of CHEBI:36423
relationship: is_tautomer_of CHEBI:36425
relationship: is_tautomer_of CHEBI:36424

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3-8H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWYHKRGWAKXZRM-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:3391
relationship: is_tautomer_of CHEBI:27543
relationship: is_tautomer_of CHEBI:36423
relationship: is_tautomer_of CHEBI:36425
relationship: is_tautomer_of CHEBI:36424

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-7H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFLWECJWSGWVHB-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:9478749 "Beilstein Registry Number"
is_a: CHEBI:3391
relationship: is_tautomer_of CHEBI:36422
relationship: is_tautomer_of CHEBI:27543
relationship: is_tautomer_of CHEBI:36425
relationship: is_tautomer_of CHEBI:36424

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYBHWCLUGRHMCK-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:3391
relationship: is_tautomer_of CHEBI:36425
relationship: is_tautomer_of CHEBI:27543
relationship: is_tautomer_of CHEBI:36422
relationship: is_tautomer_of CHEBI:36423

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPQOUNREXIWOPP-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:9477591 "Beilstein Registry Number"
is_a: CHEBI:3391
relationship: is_tautomer_of CHEBI:36424
relationship: is_tautomer_of CHEBI:27543
relationship: is_tautomer_of CHEBI:36422
relationship: is_tautomer_of CHEBI:36423

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7H,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAQTWLBJPNLKHT-XWKXFZRBCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:204-02-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:204-02-4 "CAS Registry Number"
xref: Beilstein:129318 "Beilstein Registry Number"
is_a: CHEBI:36430
relationship: is_tautomer_of CHEBI:36428
relationship: is_tautomer_of CHEBI:36427
relationship: is_tautomer_of CHEBI:36429

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-5,7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFZYWUYAXPKDBC-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36430
relationship: is_tautomer_of CHEBI:36426
relationship: is_tautomer_of CHEBI:36427
relationship: is_tautomer_of CHEBI:36429

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-3,5-7H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDDROGCLHGDYSN-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36430
relationship: is_tautomer_of CHEBI:36426
relationship: is_tautomer_of CHEBI:36428
relationship: is_tautomer_of CHEBI:36429

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8N2/c1-3-8-4-2-6-10-11(8)9(5-1)12-7-13-10/h1-7,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQHUBOXHFILTPO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36430
relationship: is_tautomer_of CHEBI:36426
relationship: is_tautomer_of CHEBI:36428
relationship: is_tautomer_of CHEBI:36427

[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
alt_id: CHEBI:616136
def: "A xanthene that has formula C13H10O." []
synonym: "10H-9-oxaanthracene" EXACT [ChemIDplus:]
synonym: "Xanthene" EXACT [KEGG COMPOUND:]
synonym: "dibenzo[a,e]pyran" EXACT [NIST Chemistry WebBook:]
synonym: "9H-xanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Xanthan" EXACT [KEGG COMPOUND:]
synonym: "C13H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1c2ccccc2Oc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJCOSYZMQJWQCA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:83576 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01464 "KEGG COMPOUND"
xref: ChemIDplus:92-83-1 "CAS Registry Number"
xref: KEGG COMPOUND:92-83-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:92-83-1 "CAS Registry Number"
xref: Beilstein:133939 "Beilstein Registry Number"
is_a: CHEBI:36440
relationship: is_tautomer_of CHEBI:36441
relationship: is_tautomer_of CHEBI:36442

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-3,5-9H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WANKCLVBRDARAX-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36440
relationship: is_tautomer_of CHEBI:10057
relationship: is_tautomer_of CHEBI:36442

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKZBOPNPZRJVNI-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36440
relationship: is_tautomer_of CHEBI:36441
relationship: is_tautomer_of CHEBI:10057

[Term]
id: CHEBI:36674
name: phenazine
alt_id: CHEBI:295525
def: "A heteranthrene that has formula C12H8N2." []
synonym: "phenazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "acridizine" EXACT [ChemIDplus:]
synonym: "9,10-diazaanthracene" EXACT [ChemIDplus:]
synonym: "dibenzo-p-diazine" EXACT [NIST Chemistry WebBook:]
synonym: "azophenylene" EXACT [NIST Chemistry WebBook:]
synonym: "dibenzopyrazine" EXACT [NIST Chemistry WebBook:]
synonym: "dibenzoparadiazine" EXACT [ChemIDplus:]
synonym: "C12H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nc3ccccc3nc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCNDJXKNXGMECE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:92-82-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:92-82-0 "CAS Registry Number"
xref: Beilstein:126500 "Beilstein Registry Number"
xref: Gmelin:201469 "Gmelin Registry Number"
is_a: CHEBI:36416
is_a: CHEBI:36680
is_a: CHEBI:38180
is_a: CHEBI:39201
is_a: CHEBI:50893

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-7H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVGHEZGKZFPGKK-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:6844162 "Beilstein Registry Number"
is_a: CHEBI:36677
relationship: is_tautomer_of CHEBI:36678
relationship: is_tautomer_of CHEBI:36679

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-5,7-8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFMHAJFQKXJPDP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36677
relationship: is_tautomer_of CHEBI:36676
relationship: is_tautomer_of CHEBI:36679

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9N/c1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11/h1-3,5-8H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCUJKHVOYDSFCY-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36677
relationship: is_tautomer_of CHEBI:36678
relationship: is_tautomer_of CHEBI:36676

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGVOXGPIHFKUGM-KZFATGLACW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1107778 "Beilstein Registry Number"
is_a: CHEBI:36690
relationship: is_tautomer_of CHEBI:29146

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITIRVXDSMXFTPW-NDKGDYFDCJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N4/c1-2-4-8-7(3-1)13-9-5-11-6-12-10(9)14-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTZVACANDIHKJX-UHFFFAOYAC" EXACT 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" EXACT [ChEBI:]
synonym: "C12H9NS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36416
relationship: has_role CHEBI:24852
is_a: CHEBI:38093

[Term]
id: CHEBI:37931
name: 10H-phenothiazine
alt_id: CHEBI:157493
def: "A phenothiazine that has formula C12H9NS." []
synonym: "10H-Phenothiazin" EXACT [NIST Chemistry WebBook:]
synonym: "10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenothiazine" RELATED [NIST Chemistry WebBook:]
synonym: "dibenzo-1,4-thiazine" EXACT [ChemIDplus:]
synonym: "C12H9NS" RELATED FORMULA [ChEBI:]
synonym: "N1c2ccccc2Sc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJFKNYWRSNBZNX-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:143237 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:92-84-2 "CAS Registry Number"
xref: ChemIDplus:92-84-2 "CAS Registry Number"
is_a: CHEBI:37932
relationship: is_tautomer_of CHEBI:37933
relationship: is_tautomer_of CHEBI:37934
relationship: is_tautomer_of CHEBI:37935

[Term]
id: CHEBI:8435
name: prochlorperazine
alt_id: CHEBI:568957
alt_id: CHEBI:137266
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" EXACT [ChemIDplus:]
synonym: "N-(gamma-(4'-Methylpiperazinyl-1')propyl)-3-chlorophenothiazine" EXACT [ChemIDplus:]
synonym: "Prochlorpermazine" EXACT [ChemIDplus:]
synonym: "2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prochlorpromazine" EXACT [ChemIDplus:]
synonym: "proclorperazina" EXACT INN [ChEBI:]
synonym: "Prochlorperazine" EXACT [KEGG COMPOUND:]
synonym: "prochlorperazine" RELATED INN [ChEBI:]
synonym: "3-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "Procloperazine" EXACT [ChemIDplus:]
synonym: "prochlorperazinum" EXACT INN [ChEBI:]
synonym: "2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "Prochlorperazin" EXACT [ChemIDplus:]
synonym: "prochlorperazine" RELATED INN [ChEBI:]
synonym: "2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)-phenothiazine" EXACT [ChemIDplus:]
synonym: "3-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "C20H24ClN3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIKYUJGCLQQFNW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Patent:US2902484 "Patent"
xref: Patent:FR1167627 "Patent"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG DRUG:D00493 "KEGG DRUG"
xref: DrugBank:DB00433 "DrugBank"
xref: ChemIDplus:58-38-8 "CAS Registry Number"
xref: Patent:GB780193 "Patent"
xref: KEGG COMPOUND:C07403 "KEGG COMPOUND"
xref: Beilstein:48537 "Beilstein Registry Number"
is_a: CHEBI:36683
is_a: CHEBI:46845
is_a: CHEBI:46920
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:48873
relationship: has_parent_hydride CHEBI:37931

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTOHXUCINHSOMQ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1211644 "Beilstein Registry Number"
is_a: CHEBI:37932
relationship: is_tautomer_of CHEBI:37931
relationship: is_tautomer_of CHEBI:37934
relationship: is_tautomer_of CHEBI:37935

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-5,7-8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWXDTDWOYQPERX-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37932
relationship: is_tautomer_of CHEBI:37933
relationship: is_tautomer_of CHEBI:37931
relationship: is_tautomer_of CHEBI:37935

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-3,5-8H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIICCGOYRVMEPV-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37932
relationship: is_tautomer_of CHEBI:37934
relationship: is_tautomer_of CHEBI:37931
relationship: is_tautomer_of CHEBI:37933

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3N7/c1-7-4-9-2-11-6-12-3-10-5(8-1)13(4)6/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKZXTOPFCDDGGX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:204-34-2 "CAS Registry Number"
xref: ChemIDplus:204-34-2 "CAS Registry Number"
xref: Beilstein:5529795 "Beilstein Registry Number"
is_a: CHEBI:36416
is_a: CHEBI:39193

[Term]
id: CHEBI:23681
name: dibenzothiophene
alt_id: CHEBI:470192
def: "A dibenzothiophene that has formula C12H8S." []
synonym: "dibenzothiophene" EXACT [ChemIDplus:]
synonym: "alpha-thiafluorene" EXACT [NIST Chemistry WebBook:]
synonym: "9-thiafluorene" EXACT [NIST Chemistry WebBook:]
synonym: "[1,1'-biphenyl]-2,2'-diyl sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "diphenylene sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "dibenzo[b,d]thiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)sc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYYZUPMFVPLQIF-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:121101 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:132-65-0 "CAS Registry Number"
xref: ChemIDplus:132-65-0 "CAS Registry Number"
xref: Gmelin:83631 "Gmelin Registry Number"
xref: ChEBI:c0118 "UM-BBD compID"
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" EXACT [KEGG COMPOUND:]
synonym: "C12H8O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2sc3ccccc3c2c1O" RELATED SMILES [ChEBI:]
synonym: "InChI=1/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-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06722 "KEGG COMPOUND"
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: "dibenzodioxin" EXACT [ChemIDplus:]
synonym: "dibenzo[1,4]dioxin" EXACT [NIST Chemistry WebBook:]
synonym: "dibenzo[1,4]dioxine" EXACT [IUPAC:]
synonym: "dibenzo[b,e][1,4]dioxine" EXACT [IUPAC:]
synonym: "diphenylene dioxide" EXACT [ChemIDplus:]
synonym: "phenodioxin" EXACT [NIST Chemistry WebBook:]
synonym: "dibenzo[b,e][1,4]dioxin" EXACT [NIST Chemistry WebBook:]
synonym: "Dibenzo-p-dioxin" EXACT [KEGG COMPOUND:]
synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1c2ccccc2Oc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFBOHOGPQUYFRF-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:143227 "Beilstein Registry Number"
xref: Gmelin:280302 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:262-12-4 "CAS Registry Number"
xref: KEGG COMPOUND:262-12-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07732 "KEGG COMPOUND"
xref: ChemIDplus:262-12-4 "CAS Registry Number"
xref: UM-BBD:c0426 "UM-BBD compID"
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
alt_id: CHEBI:491140
def: "A dibenzoazepine that has formula C14H11N." []
synonym: "2,2'-iminostilbene" EXACT [ChemIDplus:]
synonym: "dibenz(b,f)azepine" EXACT [NIST Chemistry WebBook:]
synonym: "5H-Dibenz[b,f]azepin" EXACT [NIST Chemistry WebBook:]
synonym: "5H-dibenz[b,f]azepine" EXACT [NIST Chemistry WebBook:]
synonym: "2,3,6,7-dibenzazepine" EXACT [NIST Chemistry WebBook:]
synonym: "o,o'-iminostilbene" EXACT [NIST Chemistry WebBook:]
synonym: "5H-dibenzo[b,f]azepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "iminostilbene" EXACT [ChemIDplus:]
synonym: "C14H11N" RELATED FORMULA [ChEBI:]
synonym: "N1c2ccccc2C=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCGTWRLJTMHIQZ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1343358 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:256-96-2 "CAS Registry Number"
xref: ChemIDplus:256-96-2 "CAS Registry Number"
is_a: CHEBI:36416
is_a: CHEBI:47804

[Term]
id: CHEBI:51056
name: thioxanthene
synonym: "thioxanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioxanthen" EXACT [ChEBI:]
synonym: "C13H10S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50930
is_a: CHEBI:36416

[Term]
id: CHEBI:51055
name: 9H-thioxanthene
alt_id: CHEBI:230320
def: "A thioxanthene that has formula C13H10S." []
synonym: "9H-thioxanthene" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioxanthine" EXACT [ChemIDplus:]
synonym: "thioxanthene" RELATED [NIST Chemistry WebBook:]
synonym: "C13H10S" RELATED FORMULA [ChEBI:]
synonym: "C1c2ccccc2Sc3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQJUJGAVDBINPI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:1046006 "Gmelin Registry Number"
xref: Beilstein:133941 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:261-31-4 "CAS Registry Number"
xref: ChemIDplus:261-31-4 "CAS Registry Number"
is_a: CHEBI:51056

[Term]
id: CHEBI:36388
name: saturated organic heterocyclic parent
synonym: "saturated heterocyclic parent hydrides" EXACT [ChEBI:]
synonym: "saturated organic heterocyclic parents" EXACT [ChEBI:]
synonym: "saturated heterocyclic parent hydride" EXACT [ChEBI:]
is_a: CHEBI:35552

[Term]
id: CHEBI:36389
name: saturated organic heteromonocyclic parent
synonym: "saturated heteromonocyclic parent hydrides" EXACT [ChEBI:]
synonym: "saturated heteromonocyclic parent hydride" EXACT [ChEBI:]
synonym: "saturated organic heteromonocyclic parents" EXACT [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: "1,2-epoxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "Anprolene" EXACT [NIST Chemistry WebBook:]
synonym: "ETO" EXACT [ChemIDplus:]
synonym: "Dimethylene oxide" EXACT [ChemIDplus:]
synonym: "epoxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "ethene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Anproline" EXACT [ChemIDplus:]
synonym: "1,2-Epoxyaethan" EXACT [ChemIDplus:]
synonym: "Amprolene" EXACT [ChemIDplus:]
synonym: "oxyde d'ethylene" EXACT [ChemIDplus:]
synonym: "oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxacyclopropane" EXACT [ChemIDplus:]
synonym: "Oxane" EXACT [ChemIDplus:]
synonym: "Dihydrooxirene" EXACT [ChemIDplus:]
synonym: "Oxidoethane" EXACT [ChemIDplus:]
synonym: "Aethylenoxid" EXACT [ChemIDplus:]
synonym: "Oxyfume" EXACT [ChEBI:]
synonym: "Ethylene oxide" EXACT [KEGG COMPOUND:]
synonym: "C2H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O/c1-2-3-1/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAYPIBMASNFSPL-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:676 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-21-8 "CAS Registry Number"
xref: Beilstein:102378 "Beilstein Registry Number"
xref: CiteXplore:3932500 "PubMed citation"
xref: KEGG COMPOUND:C06548 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-21-8 "CAS Registry Number"
xref: ChemIDplus:75-21-8 "CAS Registry Number"
xref: ChEBI:c0527 "UM-BBD compID"
is_a: CHEBI:36389
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:30721
name: epoxy group
synonym: "oxirane-2,3-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "epoxy" EXACT [ChEBI:]
synonym: "C2H2O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:27561
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" EXACT [KEGG COMPOUND:]
synonym: "Olefin oxide" EXACT [KEGG COMPOUND:]
synonym: "Epoxide" EXACT [KEGG COMPOUND:]
synonym: "an epoxide" EXACT [UniProt:]
synonym: "C2H2OR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00722 "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 oxides" EXACT [IUPAC:]
synonym: "arene epoxides" RELATED [ChEBI:]
synonym: "arene epoxides" EXACT IUPAC_NAME [IUPAC:]
xref: CiteXplore:6420144 "PubMed citation"
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" EXACT [UM-BBD:]
synonym: "phenanthrene 1,2-oxide" EXACT [ChEBI:]
synonym: "1a,9a-dihydro-1-oxa-cyclopropaphenanthrene" EXACT [UM-BBD:]
synonym: "Phenanthrene-1,2-oxide" EXACT [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1C2C=Cc3c(ccc4ccccc34)C12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALTXUIJFJAHUPS-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39834-44-1 "CAS Registry Number"
xref: Beilstein:1344519 "Beilstein Registry Number"
xref: KEGG COMPOUND:66226-25-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11431 "KEGG COMPOUND"
xref: UM-BBD:c0449 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALTXUIJFJAHUPS-KGLIPLIRBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1426469 "Beilstein Registry Number"
is_a: CHEBI:28668
relationship: is_enantiomer_of CHEBI:37095

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALTXUIJFJAHUPS-UONOGXRCBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1426470 "Beilstein Registry Number"
is_a: CHEBI:28668
relationship: is_enantiomer_of CHEBI:37094

[Term]
id: CHEBI:25955
name: 3,4-epoxy-3,4-dihydrophenanthrene
def: "A phenanthrene oxide that has formula C14H10O." []
synonym: "phenanthrene-3,4-oxide" EXACT [UM-BBD:]
synonym: "1a,9c-dihydrophenanthro[3,4-b]oxirene" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthrene 3,4-oxide" EXACT [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O1C2C=Cc3ccc4ccccc4c3C12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c1-2-4-11-9(3-1)5-6-10-7-8-12-14(15-12)13(10)11/h1-8,12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHJAOFFXDWCMOC-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39834-45-2 "CAS Registry Number"
xref: UM-BBD:c0492 "UM-BBD compID"
xref: Beilstein:1344514 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHJAOFFXDWCMOC-TZMCWYRMBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1426466 "Beilstein Registry Number"
is_a: CHEBI:25955
relationship: is_enantiomer_of CHEBI:37103

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHJAOFFXDWCMOC-JSGCOSHPBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5259620 "Beilstein Registry Number"
xref: Beilstein:1426467 "Beilstein Registry Number"
is_a: CHEBI:25955
relationship: is_enantiomer_of CHEBI:37101

[Term]
id: CHEBI:25957
name: 9,10-epoxy-9,10-dihydrophenanthrene
alt_id: CHEBI:172926
def: "A phenanthrene oxide that has formula C14H10O." []
synonym: "phenanthrene-9,10-oxide" EXACT [UM-BBD:]
synonym: "phenanthrene-9,10-epoxide" EXACT [NIST Chemistry WebBook:]
synonym: "9,10-dihydro-9,10-epoxyphenanthrene" EXACT [ChemIDplus:]
synonym: "1a,9b-dihydro-1-oxa-cyclopropaphenanthrene" EXACT [UM-BBD:]
synonym: "phenanthrene 9,10-oxide" EXACT [ChemIDplus:]
synonym: "9,10-epoxy-9,10-dihydro-phenanthrene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXPGRGGVENWVBD-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:585-08-0 "CAS Registry Number"
xref: UM-BBD:c0452 "UM-BBD compID"
xref: Beilstein:1344138 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:585-08-0 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXPGRGGVENWVBD-OKILXGFUBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1425993 "Beilstein Registry Number"
xref: KEGG COMPOUND:585-08-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11429 "KEGG COMPOUND"
is_a: CHEBI:25957

[Term]
id: CHEBI:34048
name: 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
def: "A 1,2,3,4-tetrahydronaphthalene 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSJRQRRQDAPNL-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:75947-54-5 "CAS Registry Number"
xref: ChemIDplus:75947-54-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14784 "KEGG COMPOUND"
is_a: CHEBI:36786
is_a: CHEBI:32955

[Term]
id: CHEBI:28915
name: phosphonomycin
alt_id: CHEBI:8159
alt_id: CHEBI:24100
relationship: has_functional_parent CHEBI:44976
is_a: CHEBI:32955
relationship: has_role CHEBI:26083

[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" EXACT [NIST Chemistry WebBook:]
synonym: "epibromhydrin" EXACT [NIST Chemistry WebBook:]
synonym: "(bromomethyl)oxirane" EXACT [NIST Chemistry WebBook:]
synonym: "(RS)-3-bromo-1,2-epoxypropane" EXACT [UM-BBD:]
synonym: "1-bromo-2,3-epoxypropane" EXACT [NIST Chemistry WebBook:]
synonym: "(bromomethyl)ethylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "3-bromopropylene oxide" EXACT [UM-BBD:]
synonym: "alpha-epibromohydrin" EXACT [ChemIDplus:]
synonym: "C3H5BrO" RELATED FORMULA [ChEBI:]
synonym: "BrCC1CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKIPXFAANLTWBM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3132-64-7 "CAS Registry Number"
xref: Beilstein:79786 "Beilstein Registry Number"
xref: ChEBI:c0624 "UM-BBD compID"
xref: Gmelin:773683 "Gmelin Registry Number"
xref: ChemIDplus:3132-64-7 "CAS Registry Number"
is_a: CHEBI:32955
relationship: has_functional_parent CHEBI:38685

[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" EXACT [ChemIDplus:]
synonym: "2,3-epoxypropane" EXACT [ChemIDplus:]
synonym: "1,2-propylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "methyloxirane" EXACT [NIST Chemistry WebBook:]
synonym: "epoxypropane" EXACT [ChemIDplus:]
synonym: "2-methyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "propylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6O" RELATED FORMULA [ChEBI:]
synonym: "[H]C1(C)CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOOHAUXETOMSMM-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:79763 "Beilstein Registry Number"
xref: ChemIDplus:75-56-9 "CAS Registry Number"
xref: Gmelin:81761 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-56-9 "CAS Registry Number"
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: "(R)-(+)-propylene oxide" EXACT [ChemIDplus:]
synonym: "(R)-(+)-1,2-epoxypropane" EXACT [ChemIDplus:]
synonym: "(+)-methyloxirane" EXACT [ChemIDplus:]
synonym: "(R)-propylene oxide" EXACT [ChemIDplus:]
synonym: "(R)-epoxypropane" EXACT [ChemIDplus:]
synonym: "(2R)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-propylene oxide" EXACT [ChemIDplus:]
synonym: "(R)-methyloxirane" EXACT [ChemIDplus:]
synonym: "(R)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C)CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOOHAUXETOMSMM-GSVOUGTGBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15448-47-2 "CAS Registry Number"
xref: Gmelin:1216718 "Gmelin Registry Number"
xref: Beilstein:79764 "Beilstein Registry Number"
xref: UM-BBD:c0782 "UM-BBD compID"
xref: KEGG COMPOUND:C11506 "KEGG COMPOUND"
is_a: CHEBI:38685
relationship: is_enantiomer_of CHEBI:28982

[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" EXACT [ChemIDplus:]
synonym: "C3H5ClO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CCl)CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRLQWZUYTZBJKN-GSVOUGTGBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1420784 "Beilstein Registry Number"
xref: Beilstein:5725852 "Beilstein Registry Number"
xref: ChemIDplus:67843-74-7 "CAS Registry Number"
is_a: CHEBI:37144
relationship: is_enantiomer_of CHEBI:18662
relationship: has_functional_parent CHEBI:28985

[Term]
id: CHEBI:18664
name: (R)-glycidol
def: "A glycidol that has formula C3H6O2." []
synonym: "(+)-glycidol" EXACT [ChemIDplus:]
synonym: "(R)-glycidol" EXACT [ChemIDplus:]
synonym: "(R)-3-hydroxy-1,2-epoxypropane" EXACT [UM-BBD:]
synonym: "(R)-(+)-glycidol" EXACT [NIST Chemistry WebBook:]
synonym: "(2R)-oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-oxiranemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-(+)-2,3-epoxy-1-propanol" EXACT [ChemIDplus:]
synonym: "C3H6O2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]1(CO)CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTKINSOISVBQLD-GSVOUGTGBS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:57044-25-4 "CAS Registry Number"
xref: Beilstein:4290626 "Beilstein Registry Number"
xref: ChemIDplus:57044-25-4 "CAS Registry Number"
xref: UM-BBD:c0082 "UM-BBD compID"
xref: Beilstein:79782 "Beilstein Registry Number"
is_a: CHEBI:30966
relationship: is_enantiomer_of CHEBI:38690
relationship: has_functional_parent CHEBI:28985

[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: "(2S)-2-methyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-methyloxirane" EXACT [ChemIDplus:]
synonym: "(S)-epoxypropane" EXACT [ChEBI:]
synonym: "(S)-(-)-propylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-propylene oxide" EXACT [ChemIDplus:]
synonym: "(S)-methyloxirane" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(-)-1,2-epoxypropane" EXACT [ChemIDplus:]
synonym: "(S)-propylene oxide" EXACT [ChemIDplus:]
synonym: "(S)-1,2-Epoxypropane" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]1(C)CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOOHAUXETOMSMM-VKHMYHEABS" EXACT InChIKey [ChEBI:]
xref: Beilstein:79765 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:16088-62-3 "CAS Registry Number"
xref: Gmelin:122658 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11507 "KEGG COMPOUND"
xref: UM-BBD:c0783 "UM-BBD compID"
xref: ChemIDplus:16088-62-3 "CAS Registry Number"
is_a: CHEBI:38685
relationship: is_enantiomer_of CHEBI:28985

[Term]
id: CHEBI:18662
name: (R)-epichlorohydrin
alt_id: CHEBI:587723
def: "An epichlorohydrin that has formula C3H5ClO." []
synonym: "(R)-(-)-epichlorohydrin" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-epichlorohydrin" EXACT [ChemIDplus:]
synonym: "(R)-3-chloro-1,2-epoxypropane" EXACT [UM-BBD:]
synonym: "(2R)-2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-(chloromethyl)oxirane" EXACT [NIST Chemistry WebBook:]
synonym: "C3H5ClO" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]1(CCl)CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRLQWZUYTZBJKN-VKHMYHEABI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3647937 "Beilstein Registry Number"
xref: ChemIDplus:51594-55-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:51594-55-9 "CAS Registry Number"
xref: Beilstein:4229696 "Beilstein Registry Number"
xref: ChEBI:c0080 "UM-BBD compID"
xref: Beilstein:1420785 "Beilstein Registry Number"
is_a: CHEBI:37144
relationship: is_enantiomer_of CHEBI:37145
relationship: has_functional_parent CHEBI:28982

[Term]
id: CHEBI:38690
name: (S)-glycidol
def: "A glycidol that has formula C3H6O2." []
synonym: "(S)-(-)-glycidol" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-oxiranemethanol" EXACT [ChemIDplus:]
synonym: "(S)-(-)-2,3-epoxy-1-propanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTKINSOISVBQLD-VKHMYHEABX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60456-23-7 "CAS Registry Number"
xref: Beilstein:79783 "Beilstein Registry Number"
xref: Beilstein:4290627 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:60456-23-7 "CAS Registry Number"
is_a: CHEBI:30966
relationship: is_enantiomer_of CHEBI:18664
relationship: has_functional_parent CHEBI:28982

[Term]
id: CHEBI:37144
name: epichlorohydrin
alt_id: CHEBI:18720
alt_id: CHEBI:34737
synonym: "(chloromethyl)ethylene oxide" EXACT [ChemIDplus:]
synonym: "chloromethyloxirane" EXACT [ChemIDplus:]
synonym: "3-chloro-1,2-epoxypropane" EXACT [ChemIDplus:]
synonym: "gamma-chloropropylene oxide" EXACT [UM-BBD:]
synonym: "2,3-epoxypropyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-epichlorohydrin" EXACT [NIST Chemistry WebBook:]
synonym: "(RS)-3-chloro-1,2-epoxypropane" EXACT [UM-BBD:]
synonym: "2-(chloromethyl)oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Epichlorohydrin" EXACT [KEGG COMPOUND:]
synonym: "1-Chloro-2,3-epoxypropane" EXACT [KEGG COMPOUND:]
synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCC1CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRLQWZUYTZBJKN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-89-8 "CAS Registry Number"
xref: ChemIDplus:106-89-8 "CAS Registry Number"
xref: Gmelin:164180 "Gmelin Registry Number"
xref: ChemIDplus:13403-37-7 "CAS Registry Number"
xref: ChEBI:c0077 "UM-BBD compID"
xref: NIST Chemistry WebBook:13403-37-7 "CAS Registry Number"
xref: Beilstein:79785 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14449 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-89-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38685

[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" EXACT [NIST Chemistry WebBook:]
synonym: "oxiranemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxy-1,2-epoxypropane" EXACT [NIST Chemistry WebBook:]
synonym: "(RS)-3-hydroxy-1,2-epoxypropane" EXACT [UM-BBD:]
synonym: "oxiran-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxypropylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Glycidol" EXACT [KEGG COMPOUND:]
synonym: "C3H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C1(CO)CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTKINSOISVBQLD-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:556-52-5 "CAS Registry Number"
xref: Beilstein:79784 "Beilstein Registry Number"
xref: Beilstein:383562 "Beilstein Registry Number"
xref: Gmelin:49490 "Gmelin Registry Number"
xref: ChemIDplus:556-52-5 "CAS Registry Number"
xref: ChEBI:c0079 "UM-BBD compID"
xref: KEGG COMPOUND:556-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:C10920 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:38685
is_a: CHEBI:32955
is_a: CHEBI:15734

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:136650 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:17619-97-5 "CAS Registry Number"
xref: ChemIDplus:17619-97-5 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C14H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-OKILXGFUBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:82737 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1689-71-0 "CAS Registry Number"
xref: ChemIDplus:1689-71-0 "CAS Registry Number"
is_a: CHEBI:50006

[Term]
id: CHEBI:50005
name: trans-stilbene oxide
synonym: "trans-1,2-Diphenylethylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "TSO" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(2R,3R)-2,3-diphenyloxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-2,3-Diphenyloxirane" EXACT [ChemIDplus:]
synonym: "trans-Stilbene epoxide" EXACT [ChemIDplus:]
synonym: "trans-alpha,alpha'-epoxybibenzyl" EXACT [NIST Chemistry WebBook:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1439-07-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1439-07-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@H]([C@@H]1c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-KBPBESRZBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:82739 "Beilstein Registry Number"
is_a: CHEBI:50005
relationship: is_enantiomer_of CHEBI:50008

[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" EXACT [ChEBI:]
synonym: "C14H12O" RELATED FORMULA [ChEBI:]
synonym: "O1[C@@H]([C@H]1c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARCJQKUWGAZPFX-ZIAGYGMSBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:82738 "Beilstein Registry Number"
xref: ChemIDplus:25144-18-7 "CAS Registry Number"
is_a: CHEBI:50005
relationship: is_enantiomer_of CHEBI:50009

[Term]
id: CHEBI:508
name: 1,2-epoxy-3-(4-nitrophenoxy)propane
alt_id: CHEBI:147291
def: "An epoxide that has formula C9H9NO4." []
synonym: "2-[(4-nitrophenoxy)methyl]oxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycidyl 4-nitrophenyl ether" EXACT [ChemIDplus:]
synonym: "p-Nitrophenyl glycidyl ether" EXACT [ChemIDplus:]
synonym: "EPNP" EXACT [KEGG COMPOUND:]
synonym: "1,2-Epoxy-3-(4'-nitrophenoxy)propane" EXACT [ChemIDplus:]
synonym: "1,2-Epoxy-3-(p-Nitrophenoxy)propane" EXACT [KEGG COMPOUND:]
synonym: "Nitrophenyl glycidyl ether" EXACT [ChemIDplus:]
synonym: "C9H9NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N(=O)c1ccc(OCC2CO2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPIGOBKNDYAZTP-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04274 "KEGG COMPOUND"
xref: KEGG COMPOUND:5255-75-4 "CAS Registry Number"
xref: ChemIDplus:5255-75-4 "CAS Registry Number"
is_a: CHEBI:32955
relationship: has_functional_parent CHEBI:16836

[Term]
id: CHEBI:23704
name: diepoxybutane
def: "An epoxide that has formula C4H6O2." []
synonym: "2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "bioxirane" EXACT [NIST Chemistry WebBook:]
synonym: "DEB" EXACT [NIST Chemistry WebBook:]
synonym: "dioxybutadiene" EXACT [ChemIDplus:]
synonym: "butane diepoxide" EXACT [NIST Chemistry WebBook:]
synonym: "1,2:3,4-diepoxybutane" EXACT [ChemIDplus:]
synonym: "1,1'-bi[ethylene oxide]" EXACT [NIST Chemistry WebBook:]
synonym: "1,2:3,4-butadiene diepoxide" EXACT [ChemIDplus:]
synonym: "butadiene diepoxide" EXACT [NIST Chemistry WebBook:]
synonym: "butadiene dioxide" EXACT [NIST Chemistry WebBook:]
synonym: "Butadiendioxyd" EXACT [ChemIDplus:]
synonym: "1,3-butadiene diepoxide" EXACT [NIST Chemistry WebBook:]
synonym: "1,2:3,4-dianhydrothreitol" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1OC1C2CO2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1464-53-5 "CAS Registry Number"
xref: Beilstein:79831 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1464-53-5 "CAS Registry Number"
relationship: has_role CHEBI:25435
is_a: CHEBI:32955

[Term]
id: CHEBI:51046
name: meso-diepoxybutane
def: "A diepoxybutane that has formula C4H6O2." []
synonym: "(R*,S*)-2,2'-bioxirane" EXACT [ChemIDplus:]
synonym: "meso-1,2:3,4-diepoxybutane" EXACT [ChemIDplus:]
synonym: "(2R,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythritol anhydride" EXACT [ChemIDplus:]
synonym: "(R*,S*)-diepoxybutane" EXACT [ChemIDplus:]
synonym: "1,2:3,4-dianhydroerythritol" EXACT [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@@H]1[C@H]2CO2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-ZXZARUISBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:79832 "Beilstein Registry Number"
xref: ChemIDplus:564-00-1 "CAS Registry Number"
is_a: CHEBI:23704

[Term]
id: CHEBI:51049
name: (R*,R*)-diepoxybutane
synonym: "(+-)-1,2:3,4-diepoxybutane" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(2R,2'R)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R*,R*)-(+-)-2,2'-bioxirane" EXACT [NIST Chemistry WebBook:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:298-18-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(S-(R*,R*))-2,2'-bioxirane" EXACT [ChemIDplus:]
synonym: "(2S,2'S)-2,2'-bioxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-diepoxybutane" EXACT [NIST Chemistry WebBook:]
synonym: "L-1,2:3,4-diepoxybutane" EXACT [NIST Chemistry WebBook:]
synonym: "(2S,3S)-1,2:3,4-diepoxybutane" EXACT [ChemIDplus:]
synonym: "1,2:3,4-dianhydro-L-threitol" EXACT [ChemIDplus:]
synonym: "C4H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1O[C@@H]1[C@@H]2CO2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-IMJSIDKUBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30031-64-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:30031-64-2 "CAS Registry Number"
xref: Beilstein:4349389 "Beilstein Registry Number"
is_a: CHEBI:51049
relationship: is_enantiomer_of CHEBI:51048

[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]2CO2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2/t3-,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFIVKAOQEXOYFY-QWWZWVQMBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4349390 "Beilstein Registry Number"
is_a: CHEBI:51049
relationship: is_enantiomer_of CHEBI:51047

[Term]
id: CHEBI:59001
name: 4-vinylcyclohexene dioxide
def: "The diepoxide of 4-vinylcyclohexene." []
synonym: "3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" EXACT [ChemIDplus:]
synonym: "3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" EXACT [ChemIDplus:]
synonym: "4-Vinyl-1,2-cyclohexene diepoxide" EXACT [ChemIDplus:]
synonym: "Vinyl cyclohexene dioxide" EXACT [ChemIDplus:]
synonym: "1-Ethyleneoxy-3,4-epoxycyclohexane" EXACT [ChemIDplus:]
synonym: "3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Epoxyethyl-3,4-epoxycyclohexane" EXACT [ChemIDplus:]
synonym: "4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" EXACT [ChemIDplus:]
synonym: "4-Vinylcyclohexene diepoxide" EXACT [ChemIDplus:]
synonym: "1-Vinyl-3-cyclohexene dioxide" EXACT [ChemIDplus:]
synonym: "4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane" EXACT [ChemIDplus:]
synonym: "3-Oxiranyl-7-oxabicyclo(4.1.0)heptane" EXACT [ChemIDplus:]
synonym: "Vinyl cyclohexene diepoxide" EXACT [ChemIDplus:]
synonym: "4-Vinyl-1-cyclohexene dioxide" EXACT [ChemIDplus:]
synonym: "C8H12O2" RELATED FORMULA [ChEBI:]
synonym: "C1CC2OC2CC1C1CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OECTYKWYRCHAKR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:106071 "Beilstein Registry Number"
xref: ChemIDplus:106-87-6 "CAS Registry Number"
xref: CiteXplore:3356477 "PubMed citation"
is_a: CHEBI:32955
relationship: has_role CHEBI:50903

[Term]
id: CHEBI:28888
name: trichloroepoxyethane
alt_id: CHEBI:9382
alt_id: CHEBI:27100
def: "An epoxide that has formula C2HCl3O." []
synonym: "trichloro-oxirane" EXACT [ChemIDplus:]
synonym: "1,1,2-trichloroepoxyethane" EXACT [ChemIDplus:]
synonym: "trichloroepoxyethane" EXACT [ChemIDplus:]
synonym: "2,2,3-trichlorooxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "epoxy-1,1,2-trichloroethane" EXACT [ChemIDplus:]
synonym: "TCE epoxide" EXACT [KEGG COMPOUND:]
synonym: "Trichloroethylene epoxide" EXACT [KEGG COMPOUND:]
synonym: "C2HCl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1OC1(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2HCl3O/c3-1-2(4,5)6-1/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMMXCVYESRODNH-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1340627 "Beilstein Registry Number"
xref: KEGG COMPOUND:16967-79-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11148 "KEGG COMPOUND"
xref: ChEBI:c0010 "UM-BBD compID"
xref: ChemIDplus:16967-79-6 "CAS Registry Number"
is_a: CHEBI:32955

[Term]
id: CHEBI:48340
name: glycidyl 2,2-dinitropropyl formal
synonym: "glycidyldinitropropylformal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12N2O7/c1-7(8(10)11,9(12)13)4-15-5-14-2-6-3-16-6/h6H,2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHJWYDVYYCEXDY-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Patent:US2007056663 "Patent"
relationship: has_parent_hydride CHEBI:27561
relationship: has_functional_parent CHEBI:48397
relationship: has_part CHEBI:24366

[Term]
id: CHEBI:29129
name: 2-chlorooxirane
def: "An organochlorine compound that has formula C2H3ClO." []
synonym: "2-Chlorooxirane" EXACT [ChemIDplus:]
synonym: "Monochloroethylene oxide" EXACT [ChemIDplus:]
synonym: "Chloroepoxyethane" EXACT [ChemIDplus:]
synonym: "1-Chlorooxirane" EXACT [ChemIDplus:]
synonym: "2-chlorooxirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethylene oxide" EXACT [ChemIDplus:]
synonym: "Chlorooxirane" EXACT [ChemIDplus:]
synonym: "C2H3ClO" RELATED FORMULA [ChemIDplus:]
synonym: "ClC1CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3ClO/c3-2-1-4-2/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBNCHVFLFSFIGK-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7763-77-1 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:27561
is_a: CHEBI:36683

[Term]
id: CHEBI:33135
name: pyrrolidine
alt_id: CHEBI:127765
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" EXACT [ChemIDplus:]
synonym: "tetramethylenimine" EXACT [ChemIDplus:]
synonym: "azolidine" EXACT [ChemIDplus:]
synonym: "C4H9N" RELATED FORMULA [ChEBI:]
synonym: "C1CCNC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWRDLPDLKQPQOW-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:1704 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:123-75-1 "CAS Registry Number"
xref: ChemIDplus:123-75-1 "CAS Registry Number"
xref: Beilstein:102395 "Beilstein Registry Number"
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
alt_id: CHEBI:452917
def: "An azacycloalkane that has formula C4H10N2." []
synonym: "piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vermizine (TN)" EXACT [KEGG DRUG:]
synonym: "Diethylenediamine" EXACT [KEGG COMPOUND:]
synonym: "Piperazine" EXACT [KEGG COMPOUND:]
synonym: "C4H10N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CNCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLUUGHFHXGJENI-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:110-85-0 "CAS Registry Number"
xref: KEGG DRUG:D00807 "KEGG DRUG"
xref: NIST Chemistry WebBook:110-85-0 "CAS Registry Number"
xref: Beilstein:102555 "Beilstein Registry Number"
xref: Gmelin:25695 "Gmelin Registry Number"
xref: KEGG COMPOUND:110-85-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07973 "KEGG COMPOUND"
is_a: CHEBI:36389
is_a: CHEBI:37949
is_a: CHEBI:26144

[Term]
id: CHEBI:33138
name: pyrazolidine
def: "A pyrazolidine that has formula C3H8N2." []
synonym: "pyrazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1CNNC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=USPWKWBDZOARPV-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:102461 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:504-70-1 "CAS Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:38312
is_a: CHEBI:37949

[Term]
id: CHEBI:33137
name: imidazolidine
def: "An imidazolidine that has formula C3H8N2." []
synonym: "imidazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1CNCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRYCSMQKUKOKBP-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:102462 "Beilstein Registry Number"
xref: ChemIDplus:504-74-5 "CAS Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:38261
is_a: CHEBI:37949

[Term]
id: CHEBI:34856
name: morpholine
alt_id: CHEBI:116658
def: "A saturated organic heteromonocyclic parent that has formula C4H9NO." []
synonym: "Tetrahydro-1,4-oxazine" EXACT [KEGG COMPOUND:]
synonym: "Morpholine" EXACT [KEGG COMPOUND:]
synonym: "morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1COCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNAVUWVOSKDBBP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:110-91-8 "CAS Registry Number"
xref: ChemIDplus:110-91-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-91-8 "CAS Registry Number"
xref: Beilstein:102549 "Beilstein Registry Number"
xref: Gmelin:1803 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14452 "KEGG COMPOUND"
is_a: CHEBI:36389
is_a: CHEBI:38785

[Term]
id: CHEBI:36392
name: thiomorpholine
def: "A thiomorpholine that has formula C4H9NS." []
synonym: "1-thia-4-azacyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "tetrahydro-1,4-thiazine" EXACT [NIST Chemistry WebBook:]
synonym: "thiazolidinane" EXACT [ChemIDplus:]
synonym: "parathiazan" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Thiazan" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-thiazane" EXACT [NIST Chemistry WebBook:]
synonym: "thiomorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiamorpholine" EXACT [ChemIDplus:]
synonym: "C4H9NS" RELATED FORMULA [ChEBI:]
synonym: "C1CSCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRNULMACUQOKMR-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-90-0 "CAS Registry Number"
xref: Gmelin:362726 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:123-90-0 "CAS Registry Number"
xref: Beilstein:102550 "Beilstein Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:36393

[Term]
id: CHEBI:30965
name: oxetane
def: "An oxetane that has formula C3H6O." []
synonym: "1,3-epoxypropane" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-propylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "oxetane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-trimethylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6O" RELATED FORMULA [ChEBI:]
synonym: "C1COC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O/c1-2-4-3-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHHWIHXENZJRFG-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:503-30-0 "CAS Registry Number"
xref: Gmelin:239520 "Gmelin Registry Number"
xref: Beilstein:102382 "Beilstein Registry Number"
xref: ChemIDplus:503-30-0 "CAS Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:38784

[Term]
id: CHEBI:33132
name: arsolane
def: "An arsolane that has formula C4H9As." []
synonym: "arsolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H9As" RELATED FORMULA [ChEBI:]
synonym: "C1CC[AsH]C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9As/c1-2-4-5-3-1/h5H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZQRFYAPJLTTSP-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:102399 "Beilstein Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:38783

[Term]
id: CHEBI:37391
name: 1,4,7,10-tetraazacyclododecane
alt_id: CHEBI:122957
def: "A crown amine that has formula C8H20N4." []
synonym: "cyclen" EXACT [ChemIDplus:]
synonym: "[12]aneN4" EXACT [IUPAC:]
synonym: "1,4,7,10-tetraazacyclododecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H20N4" RELATED FORMULA [ChEBI:]
synonym: "C1CNCCNCCNCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBPPRVHXOZRESW-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:606114 "Beilstein Registry Number"
xref: ChemIDplus:294-90-6 "CAS Registry Number"
xref: Gmelin:50235 "Gmelin Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:37411
is_a: CHEBI:37949

[Term]
id: CHEBI:37401
name: 1,4,8,11-tetraazacyclotetradecane
alt_id: CHEBI:305354
def: "A crown amine that has formula C10H24N4." []
synonym: "1,4,8,11-tetraazacyclo-tetradecane" EXACT [NIST Chemistry WebBook:]
synonym: "1,4,8,11-tetraazacyclotetradecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[14]aneN4" EXACT [IUPAC:]
synonym: "cyclam" EXACT [ChemIDplus:]
synonym: "C10H24N4" RELATED FORMULA [ChEBI:]
synonym: "C1CNCCNCCCNCCNC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDAXKAUIABOHTD-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:111811 "Beilstein Registry Number"
xref: Gmelin:4059 "Gmelin Registry Number"
xref: ChemIDplus:295-37-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:295-37-4 "CAS Registry Number"
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)" EXACT [MSDchem:]
synonym: "(1,4,8,11-tetraazacyclotetradecane)copper(II)" EXACT [IUPAC:]
synonym: "[Cu(cyclam)](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H24N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFFRGXSRPUXLRK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:4354 "Gmelin Registry Number"
xref: Gmelin:2138513 "Gmelin Registry Number"
xref: MSDchem:MM1 "MSDchem"
is_a: CHEBI:37403
relationship: has_part CHEBI:37401
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: "NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)" EXACT [MSDchem:]
synonym: "[Ni(cyclam)](2+)" EXACT [IUPAC:]
synonym: "C10H24N4Ni" RELATED FORMULA [ChEBI:]
synonym: "[Ni++].C1CNCCNCCCNCCNC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H24N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h11-14H,1-10H2;/q;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXILFUTWEUDEBZ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:54841 "Gmelin Registry Number"
xref: MSDchem:MM6 "MSDchem"
xref: Gmelin:51594 "Gmelin Registry Number"
xref: Gmelin:331998 "Gmelin Registry Number"
is_a: CHEBI:37442
relationship: has_part CHEBI:37401
is_a: CHEBI:35438

[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" EXACT [ChemIDplus:]
synonym: "[9]aneN3" EXACT [IUPAC:]
synonym: "tacn" EXACT [IUPAC:]
synonym: "C6H15N3" RELATED FORMULA [ChEBI:]
synonym: "C1CNCCNCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITWBWJFEJCHKSN-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4730-54-5 "CAS Registry Number"
xref: Beilstein:773877 "Beilstein Registry Number"
xref: Gmelin:2614 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "EOCT" EXACT [ChemIDplus:]
synonym: "ethylene oxide cyclic tetramer" EXACT [NIST Chemistry WebBook:]
synonym: "C8H16O4" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOCCOCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQQZRZQVBFHBHL-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:3287 "Gmelin Registry Number"
xref: ChemIDplus:294-93-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:294-93-9 "CAS Registry Number"
xref: Beilstein:1363064 "Beilstein Registry Number"
is_a: CHEBI:37408
is_a: CHEBI:36389

[Term]
id: CHEBI:32401
name: 15-crown-5
alt_id: CHEBI:359244
def: "A crown ether that has formula C10H20O5." []
synonym: "1,4,7,10,13-pentaoxacyclopentadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "15-crown-5 ether" EXACT [NIST Chemistry WebBook:]
synonym: "C10H20O5" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOCCOCCOCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFTFKUDGYRBSAL-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:33100-27-5 "CAS Registry Number"
xref: Gmelin:3897 "Gmelin Registry Number"
xref: ChemIDplus:33100-27-5 "CAS Registry Number"
xref: Beilstein:1618144 "Beilstein Registry Number"
is_a: CHEBI:37408
is_a: CHEBI:36389

[Term]
id: CHEBI:32397
name: 18-crown-6
alt_id: CHEBI:359214
def: "A crown ether that has formula C12H24O6." []
synonym: "18-crown-6 ether" EXACT [NIST Chemistry WebBook:]
synonym: "ethylene oxide cyclic hexamer" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEZNGIUYQVAUSS-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1619616 "Beilstein Registry Number"
xref: Gmelin:4535 "Gmelin Registry Number"
xref: ChemIDplus:17455-13-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:17455-13-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCIDBLLMZGGECJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1421638 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "1,4,7-trithionane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12S3" RELATED FORMULA [ChEBI:]
synonym: "C1CSCCSCCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQNPKQVPJAHPSB-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1616445 "Beilstein Registry Number"
xref: Gmelin:49987 "Gmelin Registry Number"
xref: ChemIDplus:6573-11-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C8H16S4" RELATED FORMULA [ChEBI:]
synonym: "C1CSCCSCCSCCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16S4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MULBAFLKPUVJKC-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:25423-56-7 "CAS Registry Number"
xref: ChemIDplus:25423-56-7 "CAS Registry Number"
xref: Gmelin:3535 "Gmelin Registry Number"
xref: Beilstein:1680242 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C3H9N3" RELATED FORMULA [ChEBI:]
synonym: "C1NCNCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N3/c1-4-2-6-3-5-1/h4-6H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKLLNYWECKEQIB-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:110-90-7 "CAS Registry Number"
xref: Beilstein:635765 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N3/c1-2-4-6-5-3-1/h4-6H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYWRDHBGMCXGFY-UHFFFAOYAR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N3/c1-2-5-6-3-4-1/h4-6H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWKKSBDTNICZRS-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:8477997 "Beilstein Registry Number"
is_a: CHEBI:38026

[Term]
id: CHEBI:38335
name: dithiolane
alt_id: CHEBI:38078
alt_id: CHEBI:38334
synonym: "dithiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:39192
is_a: CHEBI:36389
is_a: CHEBI:38106

[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" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6S2" RELATED FORMULA [ChEBI:]
synonym: "C1CSSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6S2/c1-2-4-5-3-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUZIZEZCKKMZRT-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:557-22-2 "CAS Registry Number"
xref: ChemIDplus:557-22-2 "CAS Registry Number"
xref: Gmelin:1029938 "Gmelin Registry Number"
xref: Beilstein:102454 "Beilstein Registry Number"
is_a: CHEBI:38335

[Term]
id: CHEBI:38079
name: 1,3-dithiolane
def: "A dithiolane that has formula C3H6S2." []
synonym: "1,3-dithiacyclopentane" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-dithiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6S2" RELATED FORMULA [ChEBI:]
synonym: "C1CSCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6S2/c1-2-5-3-4-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMLSAISZLJGWPP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:82036 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:4829-04-3 "CAS Registry Number"
xref: ChemIDplus:4829-04-3 "CAS Registry Number"
xref: Beilstein:102455 "Beilstein Registry Number"
is_a: CHEBI:38335

[Term]
id: CHEBI:26911
name: oxolane
alt_id: CHEBI:116909
def: "An oxolane that has formula C4H8O." []
synonym: "furanidine" EXACT [UM-BBD:]
synonym: "butylene oxide" EXACT [UM-BBD:]
synonym: "THF" RELATED [ChemIDplus:]
synonym: "tetrahydrofuran" EXACT [IUPAC:]
synonym: "oxolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "butane alpha,delta-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "tetramethylene oxide" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-epoxybutane" EXACT [ChemIDplus:]
synonym: "C4H8O" RELATED FORMULA [ChEBI:]
synonym: "C1CCOC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYURNTSHIVDZCO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:102391 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:109-99-9 "CAS Registry Number"
xref: Gmelin:1767 "Gmelin Registry Number"
xref: UM-BBD:c0019 "UM-BBD compID"
xref: ChemIDplus:109-99-9 "CAS Registry Number"
is_a: CHEBI:26912
is_a: CHEBI:36389

[Term]
id: CHEBI:30968
name: azetidine
def: "An azetidine that has formula C3H7N." []
synonym: "trimethylene imine" EXACT [NIST Chemistry WebBook:]
synonym: "azacyclobutane" EXACT [NIST Chemistry WebBook:]
synonym: "azetidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylenimine" EXACT [NIST Chemistry WebBook:]
synonym: "C3H7N" RELATED FORMULA [ChEBI:]
synonym: "C1CNC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7N/c1-2-4-3-1/h4H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HONIICLYMWZJFZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:102384 "Beilstein Registry Number"
xref: ChemIDplus:503-29-7 "CAS Registry Number"
xref: Gmelin:986 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:503-29-7 "CAS Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:38777
is_a: CHEBI:37949

[Term]
id: CHEBI:30969
name: aziridine
alt_id: CHEBI:2954
alt_id: CHEBI:24004
def: "An aziridine that has formula C2H5N." []
synonym: "azacyclopropane" EXACT [NIST Chemistry WebBook:]
synonym: "dimethyleneimine" EXACT [NIST Chemistry WebBook:]
synonym: "ethyleneimine" EXACT [ChemIDplus:]
synonym: "ethylenimine" EXACT [NIST Chemistry WebBook:]
synonym: "EI" EXACT [NIST Chemistry WebBook:]
synonym: "aziridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aziridine" EXACT [KEGG COMPOUND:]
synonym: "C2H5N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5N/c1-2-3-1/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOWKCMXCCJGMRR-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11687 "KEGG COMPOUND"
xref: Beilstein:102380 "Beilstein Registry Number"
xref: ChemIDplus:151-56-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:151-56-4 "CAS Registry Number"
xref: Gmelin:616 "Gmelin Registry Number"
xref: KEGG COMPOUND:151-56-4 "CAS Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:22681
is_a: CHEBI:37949
relationship: is_conjugate_base_of CHEBI:50929
relationship: has_role CHEBI:22333

[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:26146
alt_id: CHEBI:8238
alt_id: CHEBI:14841
alt_id: CHEBI:45123
alt_id: CHEBI:116444
def: "An azacycloalkane that has formula C5H11N." []
synonym: "pip" EXACT [IUPAC:]
synonym: "piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azacyclohexane" EXACT [KEGG COMPOUND:]
synonym: "Piperidine" EXACT [KEGG COMPOUND:]
synonym: "Hexahydropyridine" EXACT [KEGG COMPOUND:]
synonym: "C5H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCNCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQRYJNQNLNOLGT-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:110-89-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01746 "KEGG COMPOUND"
is_a: CHEBI:36389
is_a: CHEBI:37949
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYNCHZVNFNFDNH-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:504-76-7 "CAS Registry Number"
xref: Beilstein:102468 "Beilstein Registry Number"
is_a: CHEBI:38330

[Term]
id: CHEBI:50311
name: 1,2-oxazolidine
def: "An oxazolidine that has formula C3H7NO." []
synonym: "1-oxa-2-azacyclopentane" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-oxazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-isoxazolidine" EXACT [NIST Chemistry WebBook:]
synonym: "isoxazolidine" EXACT [ChemIDplus:]
synonym: "1,2-oxazolidine" EXACT [NIST Chemistry WebBook:]
synonym: "C3H7NO" RELATED FORMULA [ChEBI:]
synonym: "C1CNOC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIISBYKBBMFLEZ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:504-72-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:504-72-3 "CAS Registry Number"
xref: Beilstein:102452 "Beilstein Registry Number"
is_a: CHEBI:38330

[Term]
id: CHEBI:38333
name: thiazolidine
synonym: "C1CSCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGYGFUAIIOPWQD-UHFFFAOYAA" RELATED InChIKey [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" EXACT [NIST Chemistry WebBook:]
synonym: "thiazolidine" RELATED [ChemIDplus:]
synonym: "tetrahydrothiazole" EXACT [ChemIDplus:]
synonym: "1,3-thiazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NS" RELATED FORMULA [ChEBI:]
synonym: "C1CSCN1" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=OGYGFUAIIOPWQD-UHFFFAOYAA" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:504-78-9 "CAS Registry Number"
xref: Gmelin:2171 "Gmelin Registry Number"
xref: Beilstein:102469 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:504-78-9 "CAS Registry Number"
is_a: CHEBI:38333

[Term]
id: CHEBI:50121
name: 1,2-thiazolidine
def: "A thiazolidine that has formula C3H7NS." []
synonym: "isothiazolidine" EXACT [IUPAC:]
synonym: "1,2-thiazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H7NS" RELATED FORMULA [ChEBI:]
synonym: "C1CNSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZSRXHJVZUBEGW-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9899203 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2S/c1-4-2-6-3-5-1/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFTYTWBQWMVJIM-UHFFFAOYAK" EXACT 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 [ChemIDplus:]
synonym: "Lenthionine" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,5,6-pentathiepane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lenthionin" EXACT [NIST Chemistry WebBook:]
synonym: "C2H4S5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1SSCSSS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZKOKXZNCDGVRY-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:292-46-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:292-46-6 "CAS Registry Number"
xref: Beilstein:1340910 "Beilstein Registry Number"
xref: ChemIDplus:292-46-6 "CAS Registry Number"
xref: KEGG COMPOUND:C08382 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4S5/c1-2-4-6-7-5-3-1/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBTUCNGNEMKWGJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1633873 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4S5/c1-3-2-5-7-6-4-1/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUWWZQBBXCOVBJ-UHFFFAOYAP" EXACT 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" EXACT [ChemIDplus:]
synonym: "sym-trioxane" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-trioxane" EXACT [ChemIDplus:]
synonym: "formaldehyde, trimer" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-Trioxan" EXACT [ChemIDplus:]
synonym: "C3H6O3" RELATED FORMULA [ChEBI:]
synonym: "C1OCOCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O3/c1-4-2-6-3-5-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGJSXRVXTHVRSN-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:2230 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:110-88-3 "CAS Registry Number"
xref: Beilstein:102769 "Beilstein Registry Number"
xref: ChemIDplus:110-88-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "octahydro-1,3,5,7-tetrazocine" EXACT [ChemIDplus:]
synonym: "C4H12N4" RELATED FORMULA [ChEBI:]
synonym: "C1NCNCNCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H12N4/c1-5-2-7-4-8-3-6-1/h5-8H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNXALBRTUNJVIH-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6054-74-6 "CAS Registry Number"
is_a: CHEBI:38788
is_a: CHEBI:36389
is_a: CHEBI:37949

[Term]
id: CHEBI:38792
name: azocane
def: "An azocane that has formula C7H15N." []
synonym: "heptamethyleneimine" EXACT [ChemIDplus:]
synonym: "azocane" EXACT IUPAC_NAME [IUPAC:]
synonym: "heptamethylenimine" EXACT [NIST Chemistry WebBook:]
synonym: "azacyclooctane" EXACT [NIST Chemistry WebBook:]
synonym: "perhydroazocine" EXACT [ChemIDplus:]
synonym: "octahydroazocine" EXACT [NIST Chemistry WebBook:]
synonym: "C7H15N" RELATED FORMULA [ChEBI:]
synonym: "C1CCCNCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXNDZONIWRINJR-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1121-92-2 "CAS Registry Number"
xref: Gmelin:130714 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1121-92-2 "CAS Registry Number"
xref: Beilstein:102615 "Beilstein Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:38791
is_a: CHEBI:37949

[Term]
id: CHEBI:39195
name: trithiane
synonym: "Trithian" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,3-trithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-Trithian" EXACT [ChEBI:]
synonym: "C3H6S3" RELATED FORMULA [ChEBI:]
synonym: "C1CSSSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6S3/c1-2-4-6-5-3-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVOMRRWJQOJMPA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3325-33-5 "CAS Registry Number"
xref: Beilstein:1236363 "Beilstein Registry Number"
xref: ChemIDplus:3325-33-5 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "5-(dimethylamino)-1,2,3-trithiane" EXACT [ChemIDplus:]
synonym: "Evisect" EXACT [KEGG COMPOUND:]
synonym: "C5H11NS3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C1CSSSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNVLJEWNNDHELH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:31895-21-3 "CAS Registry Number"
xref: ChemIDplus:4738857 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11473 "KEGG COMPOUND"
xref: ChemIDplus:31895-21-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-trithiacyclohexane" EXACT [ChemIDplus:]
synonym: "thioform" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylene trisulfide" EXACT [ChemIDplus:]
synonym: "sym-trithiane" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-trithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trithioformaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "sym-Trithian" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-Trithian" EXACT [ChEBI:]
synonym: "C3H6S3" RELATED FORMULA [ChEBI:]
synonym: "C1SCSCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6S3/c1-4-2-6-3-5-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LORRLQMLLQLPSJ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:291-21-4 "CAS Registry Number"
xref: Gmelin:26380 "Gmelin Registry Number"
xref: Beilstein:79834 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:291-21-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "1,2,4-trithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6S3" RELATED FORMULA [ChEBI:]
synonym: "C1CSSCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6S3/c1-2-5-6-3-4-1/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKNHWDCFHMOKLL-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:6964730 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,3-dioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethylene glycol methylene ether" EXACT [ChemIDplus:]
synonym: "meta-dioxane" EXACT [ChemIDplus:]
synonym: "1,3-dioxacyclohexane" EXACT [ChemIDplus:]
synonym: "1,3-propanediol formal" EXACT [NIST Chemistry WebBook:]
synonym: "dihydro-m-dioxin" EXACT [ChemIDplus:]
synonym: "C4H8O2" RELATED FORMULA [ChEBI:]
synonym: "C1COCOC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-2-5-4-6-3-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDFVNEFVBPFDSB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:505-22-6 "CAS Registry Number"
xref: Beilstein:102532 "Beilstein Registry Number"
xref: ChemIDplus:505-22-6 "CAS Registry Number"
is_a: CHEBI:46923

[Term]
id: CHEBI:47032
name: 1,4-dioxane
alt_id: CHEBI:46925
alt_id: CHEBI:568522
alt_id: CHEBI:41951
alt_id: CHEBI:34064
def: "A dioxane that has formula C4H8O2." []
synonym: "tetrahydro-1,4-dioxin" EXACT [NIST Chemistry WebBook:]
synonym: "di(ethylene oxide)" EXACT [ChemIDplus:]
synonym: "dioxane-1,4" EXACT [ChemIDplus:]
synonym: "tetrahydro-p-dioxin" EXACT [ChemIDplus:]
synonym: "1,4-Dioxan" EXACT [NIST Chemistry WebBook:]
synonym: "tetrahydro-para-dioxin" EXACT [ChemIDplus:]
synonym: "1,4-dioxacyclohexane" EXACT [ChemIDplus:]
synonym: "1,4-dioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dioxan-1,4" EXACT [ChemIDplus:]
synonym: "glycol ethylene ether" EXACT [ChemIDplus:]
synonym: "1,4-DIETHYLENE DIOXIDE" EXACT [MSDchem:]
synonym: "1,4-Dioxane" EXACT [KEGG COMPOUND:]
synonym: "p-Dioxane" EXACT [KEGG COMPOUND:]
synonym: "C4H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1COCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYHBNJHYFVUHQT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-91-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-91-1 "CAS Registry Number"
xref: Beilstein:102551 "Beilstein Registry Number"
xref: MSDchem:DIO "MSDchem"
xref: KEGG COMPOUND:123-91-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14440 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "o-dioxane" EXACT [NIST Chemistry WebBook:]
synonym: "C4H8O2" RELATED FORMULA [ChEBI:]
synonym: "C1CCOOC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c1-2-4-6-5-3-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIXUJRCCNNHWFI-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5703-46-8 "CAS Registry Number"
xref: ChemIDplus:5703-46-8 "CAS Registry Number"
is_a: CHEBI:46923

[Term]
id: CHEBI:46941
name: oxane
def: "An oxane that has formula C5H10O." []
synonym: "Tetrahydropyran" EXACT [ChemIDplus:]
synonym: "Tetrahydro-2H-pyran" EXACT [NIST Chemistry WebBook:]
synonym: "Pentamethylene oxide" EXACT [ChemIDplus:]
synonym: "oxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2H-tetrahydropyran" EXACT [ChEBI:]
synonym: "Oxacyclohexane" EXACT [ChemIDplus:]
synonym: "THP" EXACT [ChemIDplus:]
synonym: "C5H10O" RELATED FORMULA [ChemIDplus:]
synonym: "C1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O/c1-2-4-6-5-3-1/h1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHXVGJBLRPWPCS-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:102436 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:142-68-7 "CAS Registry Number"
xref: ChemIDplus:142-68-7 "CAS Registry Number"
is_a: CHEBI:36389
is_a: CHEBI:46942

[Term]
id: CHEBI:47843
name: dithiane
synonym: "Dithian" EXACT [ChEBI:]
synonym: "dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithiacyclohexane" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-dithiacyclohexane" EXACT [ChemIDplus:]
synonym: "tetrahydro-1,4-dithiin" EXACT [ChemIDplus:]
synonym: "diethylene disulfide" EXACT [ChemIDplus:]
synonym: "p-dithiane" EXACT [ChemIDplus:]
synonym: "1,4-Dithian" EXACT [ChEBI:]
synonym: "1,4-Dithiane" EXACT [KEGG COMPOUND:]
synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CSCCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8S2/c1-2-6-4-3-5-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOZWAPSEEHRYPG-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:102553 "Beilstein Registry Number"
xref: Gmelin:2182 "Gmelin Registry Number"
xref: ChemIDplus:505-29-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01871 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:505-29-3 "CAS Registry Number"
xref: KEGG COMPOUND:505-29-3 "CAS Registry Number"
is_a: CHEBI:47843

[Term]
id: CHEBI:47844
name: 1,2-dithiane
def: "A dithiane that has formula C4H8S2." []
synonym: "1,2-Dithian" EXACT [ChEBI:]
synonym: "tetramethylene disulfide" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-dithiacyclohexane" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-dithiane" EXACT [NIST Chemistry WebBook:]
synonym: "C4H8S2" RELATED FORMULA [ChEBI:]
synonym: "C1CCSSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8S2/c1-2-4-6-5-3-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXWGKAYMVASWDQ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:505-20-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:505-20-4 "CAS Registry Number"
xref: Beilstein:102504 "Beilstein Registry Number"
is_a: CHEBI:47843

[Term]
id: CHEBI:28059
name: cis-1,2-dithiane-4,5-diol
alt_id: CHEBI:1750
alt_id: CHEBI:20267
alt_id: CHEBI:11922
alt_id: CHEBI:4663
def: "The cyclic form of dithioerythritol." []
synonym: "Oxidized dithioerythritol" EXACT [KEGG COMPOUND:]
synonym: "4,5-cis-Dihydroxy-1,2-dithiacyclohexane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPGMOWHXEQDBBV-ZXZARUISBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1280352 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06484 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "dithiane-1,3" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Dithian" EXACT [ChEBI:]
synonym: "1,3-dithiane" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-dithiane" EXACT [NIST Chemistry WebBook:]
synonym: "C4H8S2" RELATED FORMULA [ChEBI:]
synonym: "C1CSCSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8S2/c1-2-5-4-6-3-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQADWIOXOXRPLN-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:505-23-7 "CAS Registry Number"
xref: Gmelin:26321 "Gmelin Registry Number"
xref: Beilstein:102534 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:505-23-7 "CAS Registry Number"
is_a: CHEBI:47843

[Term]
id: CHEBI:48458
name: tetrahydrothiophene
alt_id: CHEBI:421401
def: "A saturated organic heteromonocyclic parent that has formula C4H8S." []
synonym: "thiophane" EXACT [ChemIDplus:]
synonym: "thiacyclopentane" EXACT [ChemIDplus:]
synonym: "thiolane" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiolan" EXACT [NIST Chemistry WebBook:]
synonym: "tetramethylene sulfide" EXACT [ChemIDplus:]
synonym: "C4H8S" RELATED FORMULA [ChEBI:]
synonym: "C1CCSC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8S/c1-2-4-5-3-1/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAOIDOHSFRTOEL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-01-0 "CAS Registry Number"
xref: ChemIDplus:110-01-0 "CAS Registry Number"
xref: Beilstein:102392 "Beilstein Registry Number"
is_a: CHEBI:36389

[Term]
id: CHEBI:49106
name: oxepane
synonym: "C1CCCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHHKSVZZTYJVEG-UHFFFAOYAJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9P/c1-2-4-5-3-1/h5H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWLJTAJEHRYMCA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:605298 "Beilstein Registry Number"
xref: ChemIDplus:3466-00-0 "CAS Registry Number"
xref: Gmelin:323930 "Gmelin Registry Number"
is_a: CHEBI:36389

[Term]
id: CHEBI:30977
name: thiirane
def: "A saturated organic heteromonocyclic parent that has formula C2H4S." []
synonym: "ethylene sulphide" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydrothiirene" EXACT [NIST Chemistry WebBook:]
synonym: "ethylene sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "thiirane" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiacyclopropane" EXACT [NIST Chemistry WebBook:]
synonym: "C2H4S" RELATED FORMULA [Beilstein:]
synonym: "C1CS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4S/c1-2-3-1/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOVUARRWDCVURC-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1278 "Gmelin Registry Number"
xref: Beilstein:102379 "Beilstein Registry Number"
xref: ChemIDplus:420-12-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:420-12-2 "CAS Registry Number"
is_a: CHEBI:36389

[Term]
id: CHEBI:32616
name: azepane
def: "An azepane that has formula C6H13N." []
synonym: "hexahydro-1H-azepine" EXACT [NIST Chemistry WebBook:]
synonym: "hexamethyleneimine" EXACT [NIST Chemistry WebBook:]
synonym: "azepane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydroazepine" EXACT [ChemIDplus:]
synonym: "hexamethylenimine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H13N" RELATED FORMULA [ChEBI:]
synonym: "C1CCCNCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSIQJIWKELUFRJ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1084 "Beilstein Registry Number"
xref: ChemIDplus:111-49-9 "CAS Registry Number"
xref: Gmelin:130604 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:111-49-9 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "1,4-ethylenepiperidine" EXACT [NIST Chemistry WebBook:]
synonym: "4-azabicyclo[2.2.2]octane" EXACT [NIST Chemistry WebBook:]
synonym: "1-azabicyclo[2.2.2]octane" EXACT IUPAC_NAME [IUPAC:]
synonym: "quinuclidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-ethanopiperidine" EXACT [ChemIDplus:]
synonym: "C7H13N" RELATED FORMULA [ChEBI:]
synonym: "C1CN2CCC1CC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBYHFKPVCBCYGV-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:100-76-5 "CAS Registry Number"
xref: Beilstein:1679273 "Beilstein Registry Number"
xref: Gmelin:26726 "Gmelin Registry Number"
xref: Beilstein:103111 "Beilstein Registry Number"
xref: ChemIDplus:100-76-5 "CAS Registry Number"
xref: Beilstein:5238377 "Beilstein Registry Number"
is_a: CHEBI:38419
is_a: CHEBI:26518

[Term]
id: CHEBI:35573
name: organic mancude parent
synonym: "organic mancude-ring parents" EXACT [ChEBI:]
synonym: "organic mancude parents" EXACT [ChEBI:]
is_a: CHEBI:35568
is_a: CHEBI:33245

[Term]
id: CHEBI:50553
name: mancude carbobicyclic parent
synonym: "carbobicyclic mancude-ring parents" EXACT [ChEBI:]
synonym: "mancude carbobicyclic parents" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVPVGJFDFSJUIG-VFLSUHNHBC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:257-55-6 "CAS Registry Number"
xref: Beilstein:1904443 "Beilstein Registry Number"
xref: Gmelin:1128059 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDTGNKBZWQHIEH-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2038188 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUVXZFRDPCKWEM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2036517 "Beilstein Registry Number"
is_a: CHEBI:35428
is_a: CHEBI:50553

[Term]
id: CHEBI:33247
name: organic group
def: "Any substituent group or skeleton containing carbon." []
synonym: "organic groups" EXACT [ChEBI:]
is_a: CHEBI:24433
relationship: is_substituent_group_from CHEBI:50860

[Term]
id: CHEBI:22221
name: acyl group
def: "Any functional group derived by removal of at least one hydroxyl group from an oxoacid such as sulfonic, phosphonic or carboxylic acid. As the term is almost always applied to organic compounds, with carboxylic acid as the oxoacid, the general formula for the group is RCO, where R represents an alkyl group that is attached to the CO group with a single bond" []
synonym: "alkanoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "groupe acyle" EXACT [IUPAC:]
synonym: "alkanoyl group" EXACT [ChEBI:]
synonym: "acyl groups" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:49066
name: carbothioacyl group
synonym: "carbothioacyl groups" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:49066

[Term]
id: CHEBI:50319
name: nucleotide residue
synonym: "nucleotide residues" EXACT [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:50297
name: canonical nucleotide residue
synonym: "canonical nucleotide residues" EXACT [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:50298
name: canonical deoxyribonucleotide residue
synonym: "canonical deoxyribonucleotide residues" EXACT [ChEBI:]
is_a: CHEBI:50297

[Term]
id: CHEBI:50299
name: canonical ribonucleotide residue
synonym: "canonical ribonucleotide residues" EXACT [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" EXACT [ChEBI:]
synonym: "locked nucleic acid residue" EXACT [ChEBI:]
synonym: "locked nucleic acid residues" EXACT [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:55366
name: ribonucleotide residue
def: "A submolecule consisting of a nucleobase bound at the glycosidic nitrogen to a ribose ring that has a free valence at an oxygen atom and is bound to a phosphate group at the O5' atom, the ribose ring, and the phosphorus atom and two oxygen atoms from the phosphate group." []
synonym: "ribonucleotide residues" EXACT [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:55367
name: deoxyribonucleotide residue
def: "A submolecule consisting of a nucleobase bound at the glycosidic nitrogen to a 2'-deoxyribose ring that has a free valence at an oxygen atom and is bound to a phosphate group at the O5' atom, the 2'-deoxyribose ring, and the phosphorus atom and two oxygen atoms from the phosphate group." []
synonym: "deoxyribonucleotide residues" EXACT [ChEBI:]
is_a: CHEBI:50319

[Term]
id: CHEBI:50320
name: nucleoside residue
synonym: "nucleoside residues" EXACT [ChEBI:]
is_a: CHEBI:33247

[Term]
id: CHEBI:33791
name: canonical nucleoside residue
synonym: "standard nucleoside residues" EXACT [ChEBI:]
synonym: "canonical nucleoside residues" EXACT [ChEBI:]
synonym: "nucleoside residue" RELATED [CBN:]
synonym: "common nucleoside residues" EXACT [CBN:]
is_a: CHEBI:50320

[Term]
id: CHEBI:33792
name: canonical ribonucleoside residue
synonym: "common ribonucleoside residues" EXACT [CBN:]
synonym: "Nuc" EXACT [CBN:]
synonym: "common ribonucleoside residue" EXACT [CBN:]
synonym: "canonical ribonucleoside residues" EXACT [ChEBI:]
synonym: "standard ribonucleoside residues" EXACT [ChEBI:]
synonym: "N" RELATED [CBN:]
is_a: CHEBI:33791

[Term]
id: CHEBI:33793
name: canonical deoxyribonucleoside residue
synonym: "standard deoxyribonucleoside residues" EXACT [ChEBI:]
synonym: "dNuc" EXACT [CBN:]
synonym: "dN" EXACT [CBN:]
synonym: "common 2'-deoxyribonucleoside residues" EXACT [CBN:]
synonym: "common 2'-deoxyribonucleoside residue" EXACT [CBN:]
synonym: "canonical deoxyribonucleoside residues" EXACT [ChEBI:]
is_a: CHEBI:33791

[Term]
id: CHEBI:30257
name: carbonothioylidene group
synonym: "=C=S" EXACT [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" EXACT [ChEBI:]
relationship: has_role CHEBI:23357
is_a: CHEBI:33247

[Term]
id: CHEBI:50997
name: 4-methylideneimidazole-5-one cofactor
synonym: "MIO" EXACT [ChEBI:]
synonym: "4-methylidene-5-oxo-4,5-dihydro-1H-imidazole-1,2-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIO" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:51446

[Term]
id: CHEBI:23019
name: carbonyl group
synonym: "carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">C=O" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:33261
relationship: has_part CHEBI:30256

[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" EXACT [ChEBI:]
synonym: "Thioketon" EXACT [ChEBI:]
synonym: "thioketones" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]C([*])=S" EXACT SMILES [ChEBI:]
is_a: CHEBI:50492

[Term]
id: CHEBI:36580
name: thioacetone
def: "A thioketone that has formula C3H6S." []
synonym: "propanethione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6S/c1-3(2)4/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTNXQVCPQMQLHK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1560129 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4756-05-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8S/c1-3-4(2)5/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMNLPAKGAQSUGE-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1900739 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "thiocarbonic dichloride" EXACT [NIST Chemistry WebBook:]
synonym: "thiocarbonyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCl2S" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CCl2S/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWZVWGITAAIFPS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:463-71-8 "CAS Registry Number"
xref: Beilstein:1633495 "Beilstein Registry Number"
xref: Gmelin:100810 "Gmelin Registry Number"
is_a: CHEBI:50492

[Term]
id: CHEBI:30258
name: trithiocarbonate
def: "A thiocarbonyl compound that has formula CS3." []
synonym: "CS3(2-)" EXACT [IUPAC:]
synonym: "trisulfidocarbonate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CS3](2-)" EXACT [ChEBI:]
synonym: "CS3" RELATED FORMULA [ChEBI:]
synonym: "[S-]C([S-])=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-2/fCS3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIZCIEIDIFGZSS-GQPFNBDYCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:164141 "Gmelin Registry Number"
xref: Beilstein:3903578 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "[CS(SH)2]" EXACT [ChEBI:]
synonym: "H2CS3" EXACT [IUPAC:]
synonym: "carbonotrithioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "trithiocarbonic acid" EXACT [ChemIDplus:]
synonym: "CH2S3" RELATED FORMULA [ChEBI:]
synonym: "SC(S)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIZCIEIDIFGZSS-IBIRENAJCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:594-08-1 "CAS Registry Number"
xref: Beilstein:1734864 "Beilstein Registry Number"
xref: Gmelin:164142 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2S3/c2-1(3)4/h(H2,2,3,4)/p-1/fCHS3/h2H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIZCIEIDIFGZSS-VPDRGSQDCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:239755 "Gmelin Registry Number"
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:44168
alt_id: CHEBI:521089
alt_id: CHEBI:6828
def: "A thiocarbonyl compound that has formula C4H6N2S." []
synonym: "1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE" EXACT [MSDchem:]
synonym: "USAF el-30" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-1,3-dihydro-2H-imidazole-2-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiamazole" EXACT INN [KEGG DRUG:]
synonym: "Favistan" EXACT BRAND_NAME [DrugBank:]
synonym: "1-Methylimidazole-2(3H)-thione" EXACT [ChemIDplus:]
synonym: "thiamazolum" EXACT INN [ChemIDplus:]
synonym: "Strumazol" EXACT BRAND_NAME [DrugBank:]
synonym: "Danantizol" EXACT BRAND_NAME [DrugBank:]
synonym: "Tapazole" EXACT BRAND_NAME [DrugBank:]
synonym: "Thacapzol" EXACT BRAND_NAME [DrugBank:]
synonym: "thiamazol" EXACT INN [ChemIDplus:]
synonym: "tiamazol" EXACT INN [ChemIDplus:]
synonym: "C4H6N2S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN1C=CNC1=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMRYVIKBURPHAH-JSWHHWTPCU" EXACT InChIKey [ChEBI:]
xref: MSDchem:MMZ "MSDchem"
xref: DrugBank:DB00763 "DrugBank"
xref: KEGG DRUG:D00401 "KEGG DRUG"
xref: NIST Chemistry WebBook:60-56-0 "CAS Registry Number"
xref: ChemIDplus:60-56-0 "CAS Registry Number"
xref: Beilstein:108646 "Beilstein Registry Number"
relationship: has_role CHEBI:50671
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" EXACT [ChemIDplus:]
synonym: "Polo" EXACT [ChemIDplus:]
synonym: "Pegasus" EXACT [ChemIDplus:]
synonym: "Diafenthiuron" EXACT [ChemIDplus:]
synonym: "N-(2,6-bis(1-methylethyl)-4-phenoxyphenyl)-N'-(1,1-dimethylethyl)thiourea" EXACT [ChemIDplus:]
synonym: "3-(2,6-diisopropyl-4-phenoxyphenyl)-1-tert-butylthiourea" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24-25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOWBFOBYOAGEEA-XBXBPLPCCF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:80060-09-9 "CAS Registry Number"
xref: Beilstein:8343025 "Beilstein Registry Number"
is_a: CHEBI:39296
is_a: CHEBI:39295
relationship: has_functional_parent CHEBI:39258

[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" EXACT [ChEBI:]
synonym: "[*]C(=S)O[*]" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "CH3C(S)OCH3" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6OS" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "COC(C)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6OS/c1-3(5)4-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTOZRCOCJVVION-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:1736663 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:21119-13-1 "CAS Registry Number"
is_a: CHEBI:51278

[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: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
relationship: is_substituent_group_from CHEBI:27810

[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" EXACT [ChEBI:]
synonym: "calixresorcinarene" EXACT [ChEBI:]
is_a: CHEBI:51417
relationship: has_part CHEBI:51421

[Term]
id: CHEBI:29815
name: carbonimidoyl group
synonym: ">C=NH" EXACT [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" EXACT [IUPAC:]
synonym: "groupe organyle" EXACT [IUPAC:]
synonym: "grupo organilo" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:24532
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" EXACT [IUPAC:]
synonym: "grupo heteroarilo" EXACT [IUPAC:]
synonym: "grupos hetarilo" EXACT [IUPAC:]
synonym: "grupo hetarilo" EXACT [IUPAC:]
synonym: "grupos heteroarilo" EXACT [IUPAC:]
synonym: "hetaryl groups" EXACT [IUPAC:]
synonym: "hetaryl group" EXACT [ChEBI:]
synonym: "groupe hetaryle" EXACT [IUPAC:]
synonym: "heteroaryl groups" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33453
relationship: is_substituent_group_from CHEBI:33833

[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" EXACT [IUPAC:]
synonym: "C5H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51635

[Term]
id: CHEBI:51642
name: 3-pyridyl group
synonym: "3-pyridyl" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "indolin-2-one group" EXACT [ChEBI:]
synonym: "C8H6NO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33453
relationship: is_substituent_group_from CHEBI:31697

[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" EXACT [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" EXACT [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:]
relationship: is_substituent_group_from CHEBI:16040
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:]
relationship: is_substituent_group_from CHEBI:17568
is_a: CHEBI:52495

[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" EXACT [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" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "benzylic group" EXACT [IUPAC:]
is_a: CHEBI:33249

[Term]
id: CHEBI:51095
name: 4,4'-dimethoxytriphenylmethyl group
synonym: "DMTr group" EXACT [ChEBI:]
synonym: "bis(4-methoxyphenyl)(phenyl)methyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMT group" EXACT [ChEBI:]
synonym: "4,4'-dimethoxytrityl group" EXACT [ChEBI:]
synonym: "C21H19O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33452
relationship: has_role CHEBI:51087

[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:]
xref: CiteXplore:8911701 "PubMed citation"
is_a: CHEBI:33452

[Term]
id: CHEBI:46883
name: carboxy group
alt_id: CHEBI:23025
alt_id: CHEBI:41420
synonym: "-CO2H" EXACT [ChEBI:]
synonym: "-C(O)OH" EXACT [IUPAC:]
synonym: "carboxyl group" EXACT [ChEBI:]
synonym: "carboxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-COOH" EXACT [IUPAC:]
synonym: "CARBOXY GROUP" EXACT [MSDchem:]
synonym: "CHO2" RELATED FORMULA [ChEBI:]
xref: MSDchem:CBX "MSDchem"
is_a: CHEBI:33249

[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" EXACT [ChEBI:]
synonym: "sulfonic acids" EXACT [ChEBI:]
synonym: "OS([*])(=O)=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:33552
relationship: has_part CHEBI:33249
is_a: CHEBI:33261
relationship: has_part CHEBI:29922

[Term]
id: CHEBI:37793
name: amino sulfonic acid
def: "An organosulfonic acid containing one or more amino groups." []
synonym: "aminosulfonic acids" EXACT [ChEBI:]
synonym: "aminosulfonic acid" EXACT [ChEBI:]
synonym: "amino sulfonic acids" EXACT [ChEBI:]
is_a: CHEBI:33551

[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" EXACT [NIST Chemistry WebBook:]
synonym: "2-aminoethyl sulfonate" EXACT [IUBMB:]
synonym: "Aminoethylsulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoethanesulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "Taurine" EXACT [KEGG COMPOUND:]
synonym: "C2H7NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOAAWQZATWQOTB-JLSKMEETCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:107-35-7 "CAS Registry Number"
xref: Beilstein:1751215 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:107-35-7 "CAS Registry Number"
xref: Gmelin:82121 "Gmelin Registry Number"
xref: KEGG COMPOUND:107-35-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00245 "KEGG COMPOUND"
xref: MSDchem:TAU "MSDchem"
is_a: CHEBI:37793

[Term]
id: CHEBI:17228
name: taurocyamine
alt_id: CHEBI:26855
alt_id: CHEBI:9409
alt_id: CHEBI:15198
alt_id: CHEBI:125738
synonym: "2-(carbamimidamido)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-{[amino(imino)methyl]amino}ethanesulfonic acid" EXACT [IUPAC:]
synonym: "guanidinoethane sulfonic acid" EXACT [ChemIDplus:]
synonym: "N-(aminoiminomethyl) taurine" EXACT [ChEBI:]
synonym: "Taurocyamine" EXACT [KEGG COMPOUND:]
synonym: "C3H9N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)NCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)/f/h4,6-7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKLRIMRKZBSSED-AQBJKXLCCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1775583 "Beilstein Registry Number"
xref: ChemIDplus:543-18-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01959 "KEGG COMPOUND"
xref: KEGG COMPOUND:543-18-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15891

[Term]
id: CHEBI:16621
name: N-phosphotaurocyamine
alt_id: CHEBI:7334
alt_id: CHEBI:12614
alt_id: CHEBI:21782
def: "A phosphoramide that has formula C3H10N3O6PS." []
synonym: "Taurocyaminphosphate" EXACT [ChemIDplus:]
synonym: "2-{[imino(phosphonoamino)methyl]amino}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphotaurocyamine" EXACT [ChemIDplus:]
synonym: "N(omega)-Phosphotaurocyamine" EXACT [KEGG COMPOUND:]
synonym: "N-Phosphotaurocyamine" EXACT [KEGG COMPOUND:]
synonym: "Taurocyamine phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H10N3O6PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)NC(=N)NCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h4-8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOYGYOHHMWVUFM-QWTUIDTQCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4189-99-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03149 "KEGG COMPOUND"
xref: Beilstein:1802377 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17228
is_a: CHEBI:17102


[Term]
id: CHEBI:26861
name: tauryl group
synonym: "tauryl" EXACT [ChEBI:]
synonym: "(2-aminoethyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6NO2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:15891
is_a: CHEBI:24433

[Term]
id: CHEBI:38025
name: hydroxylamine O-sulfonic acid
synonym: "hydroxylamine O-sulfonic acids" EXACT [ChEBI:]
is_a: CHEBI:33551

[Term]
id: CHEBI:23356
name: S-substituted coenzyme M
synonym: "S-substituted coenzymes M" EXACT [ChEBI:]
is_a: CHEBI:33551
relationship: has_functional_parent CHEBI:17905

[Term]
id: CHEBI:17827
name: methyl-CoM
alt_id: CHEBI:11478
alt_id: CHEBI:975
alt_id: CHEBI:19421
def: "A S-substituted coenzyme M that has formula C3H8O3S2." []
synonym: "Methylcoenzym M" EXACT [ChEBI:]
synonym: "metilcoenzima M" EXACT [ChEBI:]
synonym: "2-(methylthio)ethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "2-(methylsulfanyl)ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl coenzyme M" EXACT [ChemIDplus:]
synonym: "methyl-coenzyme M" EXACT [UM-BBD:]
synonym: "Methyl CoM" EXACT [KEGG COMPOUND:]
synonym: "2-(Methylthio)ethanesulfonate" EXACT [KEGG COMPOUND:]
synonym: "Methylcoenzyme M" EXACT [KEGG COMPOUND:]
synonym: "C3H8O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGMRHOCVEPGURB-JLSKMEETCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53501-90-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03920 "KEGG COMPOUND"
xref: UM-BBD:c0353 "UM-BBD compID"
xref: Beilstein:1754074 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-QDQILVOLCW" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:]
synonym: "(R)-2-hydroxypropyl-CoM" EXACT [ChEBI:]
synonym: "2-(R)-hydroxypropyl-CoM" EXACT [UniProt:]
synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CSCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-CMTRKUPJDF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11496 "KEGG COMPOUND"
xref: UM-BBD:c0784 "UM-BBD compID"
relationship: is_enantiomer_of CHEBI:18288
relationship: is_conjugate_acid_of CHEBI:58458
is_a: CHEBI:24744

[Term]
id: CHEBI:18288
name: (S)-2-hydroxypropyl-CoM
alt_id: CHEBI:382
alt_id: CHEBI:11471
alt_id: CHEBI:18740
def: "A 2-hydroxypropyl-CoM that has formula C5H12O4S2." []
synonym: "2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(S)-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:]
synonym: "(S)-2-Hydroxypropyl-CoM" EXACT [KEGG COMPOUND:]
synonym: "2-(S)-hydroxypropyl-CoM" EXACT [UniProt:]
synonym: "(S)-2-hydroxypropyl-CoM" EXACT [ChEBI:]
synonym: "C5H12O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)CSCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWNJCCLFGYAGRK-PPVLDBQADR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11498 "KEGG COMPOUND"
xref: UM-BBD:c0785 "UM-BBD compID"
relationship: is_enantiomer_of CHEBI:18354
relationship: is_conjugate_acid_of CHEBI:58430
is_a: CHEBI:24744

[Term]
id: CHEBI:15881
name: 2-oxopropyl-CoM
alt_id: CHEBI:19759
alt_id: CHEBI:1259
alt_id: CHEBI:11644
alt_id: CHEBI:11463
def: "A S-substituted coenzyme M that has formula C5H10O4S2." []
synonym: "2-ketopropyl-CoM" EXACT [UM-BBD:]
synonym: "2-[(2-oxopropyl)sulfanyl]ethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Oxopropyl-CoM" EXACT [KEGG COMPOUND:]
synonym: "2-(2-Oxopropylthio)ethanesulfonate" EXACT [KEGG COMPOUND:]
synonym: "C5H10O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)CSCCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRNXHFXAXBWIRH-QDQILVOLCB" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0781 "UM-BBD compID"
xref: KEGG COMPOUND:C11497 "KEGG COMPOUND"
is_a: CHEBI:23356


[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" EXACT [ChemIDplus:]
synonym: "2-morpholinoethanesulphonic acid" EXACT [ChemIDplus:]
synonym: "2-(N-Morpholino)aethansulfonsaeure" EXACT [ChEBI:]
synonym: "2-(N-Morpholino)ethansulfonsaeure" EXACT [ChEBI:]
synonym: "2-(morpholin-4-yl)ethanesulfonic acid" EXACT [IUPAC:]
synonym: "4-morpholineethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "MES" RELATED [ChemIDplus:]
synonym: "2-(N-morpholino)ethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "2-morpholin-4-ylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-morpholinethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "C6H13NO4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)CCN1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXGZJKUKBWWHRA-FZOZFQFYCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4432-31-9 "CAS Registry Number"
xref: Beilstein:141319 "Beilstein Registry Number"
is_a: CHEBI:33551
relationship: is_conjugate_acid_of CHEBI:39006
relationship: is_tautomer_of CHEBI:39408
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" EXACT [ChemIDplus:]
synonym: "3-morpholinopropanesulfonic acid" EXACT [ChemIDplus:]
synonym: "3-morpholin-4-ylpropane-1-sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "MOPS" RELATED [ChemIDplus:]
synonym: "3[N-MORPHOLINO]PROPANE SULFONIC ACID" EXACT [MSDchem:]
synonym: "C7H15NO4S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)CCCN1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVLFYONBTKHTER-BGGKNDAXCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1132-61-2 "CAS Registry Number"
xref: ChemIDplus:1106776 "Beilstein Registry Number"
xref: MSDchem:MPO "MSDchem"
is_a: CHEBI:39074
relationship: is_conjugate_acid_of CHEBI:39075
relationship: is_tautomer_of CHEBI:39076
is_a: CHEBI:33551

[Term]
id: CHEBI:46782
name: pyrrolidinesulfonic acid
synonym: "pyrrolidinesulfonic acids" EXACT [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:33551

[Term]
id: CHEBI:46852
name: N-(sulfoalkyl)piperazine
synonym: "N-(sulfoalkyl)piperazines" EXACT [ChEBI:]
is_a: CHEBI:46845
is_a: CHEBI:33551

[Term]
id: CHEBI:39033
name: PIPES
relationship: has_role CHEBI:39011
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" EXACT [ChemIDplus:]
synonym: "1,4-piperazinebis(ethanesulfonic acid)" EXACT [ChemIDplus:]
synonym: "2,2'-piperazine-1,4-diyldiethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-Piperazinediethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID)" EXACT [MSDchem:]
synonym: "C8H18N2O6S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)CCN1CCN(CC1)CCS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHPYMWDTONKSCO-YWZGMMCPCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5625-37-6 "CAS Registry Number"
xref: Beilstein:817713 "Beilstein Registry Number"
xref: MSDchem:PIN "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H16N2O6S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHPYMWDTONKSCO-FJCKVKEPCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1769712 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "trifluoromethane sulfonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CF3SO3H" EXACT [NIST Chemistry WebBook:]
synonym: "TfOH" EXACT [ChEBI:]
synonym: "perfluoromethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "trifluoromethanesulphonic acid" EXACT [ChemIDplus:]
synonym: "acide trifluoromethanesulfonique" EXACT [ChEBI:]
synonym: "1,1,1-trifluoromethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "acide triflique" EXACT [ChEBI:]
synonym: "HOTf" EXACT [ChEBI:]
synonym: "Triflic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CHF3O3S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITMCEJHCFYSIIV-JSWHHWTPCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1812100 "Beilstein Registry Number"
xref: ChemIDplus:1493-13-6 "CAS Registry Number"
xref: Gmelin:2805 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1493-13-6 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "1,1,1-trifluoromethanesulfonate" EXACT [ChEBI:]
synonym: "-OSO2CF3" EXACT [ChEBI:]
synonym: "Trifluormethansulfonyloxy" EXACT [ChEBI:]
synonym: "-OTf" EXACT [ChEBI:]
synonym: "Triflat-Rest" EXACT [ChEBI:]
synonym: "(trifluoromethanesulfonyl)oxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "(trifluoromethylsulfonyl)oxy" EXACT [IUPAC:]
synonym: "Trifluormethansulfonyloxyrest" EXACT [ChEBI:]
synonym: "Trifluormethansulfonyloxygruppe" EXACT [ChEBI:]
synonym: "Triflatgruppe" EXACT [ChEBI:]
synonym: "trifluoromethanesulfonate group" EXACT [ChEBI:]
synonym: "CF3SO3-" EXACT [ChEBI:]
synonym: "CF3O3S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48511
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" EXACT [Patent:]
synonym: "C16H10F3NO4S" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)S(=O)(=O)Oc1ccc2nc(Oc3ccccc3)ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCMMUUBOIDYZGQ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
relationship: has_part CHEBI:48510
is_a: CHEBI:52473

[Term]
id: CHEBI:48548
name: triflyl group
synonym: "trifluoromethylsulfonyl" EXACT [IUPAC:]
synonym: "Tf" EXACT [ChEBI:]
synonym: "-SO2CF3" EXACT [ChEBI:]
synonym: "Trifluormethansulfonylrest" EXACT [ChEBI:]
synonym: "Trifluormethansulfonylgruppe" EXACT [ChEBI:]
synonym: "Triflylgruppe" EXACT [ChEBI:]
synonym: "trifluoromethanesulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF3O2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48511
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" EXACT [ChemIDplus:]
synonym: "C2F6O5S2" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)S(=O)(=O)OS(=O)(=O)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2F6O5S2/c3-1(4,5)14(9,10)13-15(11,12)2(6,7)8" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJKHJLXJJJATHN-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:358-23-6 "CAS Registry Number"
xref: Beilstein:1813600 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:358-23-6 "CAS Registry Number"
is_a: CHEBI:48899
relationship: has_functional_parent CHEBI:48511

[Term]
id: CHEBI:52473
name: triflate ester
def: "A compound of the general formula CF3SO3R where R is an organyl group." []
synonym: "Trifluoromethanesulfonate ester" EXACT [ChEBI:]
synonym: "Trifluoromethanesulphonate ester" EXACT [ChEBI:]
synonym: "C2H3F3O3S" RELATED FORMULA [ChEBI:]
synonym: "COS(=O)(=O)C(F)(F)F" EXACT SMILES [ChEBI:]
is_a: CHEBI:33424
relationship: has_functional_parent CHEBI:48511

[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:1185
alt_id: CHEBI:19673
alt_id: CHEBI:11608
alt_id: CHEBI:41549
alt_id: CHEBI:13366
alt_id: CHEBI:14011
def: "An organosulfonic acid that has formula C2H6O3S2." []
synonym: "2-mercaptoethylsulfonate" EXACT [IUBMB:]
synonym: "2-sulfanylethanesulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzima M" EXACT [ChEBI:]
synonym: "2-mercaptoethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "2-mercaptoethanesulphonic acid" EXACT [ChemIDplus:]
synonym: "2-sulfanylethylsulfonate" EXACT [IUBMB:]
synonym: "beta-mercaptoethanesulfonic acid" EXACT [ChemIDplus:]
synonym: "Coenzym M" EXACT [ChEBI:]
synonym: "HS-CoM" EXACT [KEGG COMPOUND:]
synonym: "2-Mercaptoethanesulfonate" EXACT [KEGG COMPOUND:]
synonym: "CoM" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme M" EXACT [KEGG COMPOUND:]
synonym: "reduced CoM" EXACT [ChEBI:]
synonym: "reduced coenzyme M" EXACT [ChEBI:]
synonym: "1-THIOETHANESULFONIC ACID" EXACT [MSDchem:]
synonym: "CoM" EXACT [UniProt:]
synonym: "C2H6O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)CCS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNEWHQLOPFWXOF-TULZNQERCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3375-50-6 "CAS Registry Number"
xref: COMe:MOL000060 "COMe"
xref: Beilstein:1098878 "Beilstein Registry Number"
xref: Gmelin:240303 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03576 "KEGG COMPOUND"
xref: KEGG COMPOUND:3375-50-6 "CAS Registry Number"
xref: MSDchem:COM "MSDchem"
is_a: CHEBI:33551
relationship: has_role CHEBI:23354


[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" EXACT [ChEBI:]
synonym: "C34H33N3O11S2" RELATED FORMULA [ChEBI:]
synonym: "[H+].[H+].CC1Nc2c(cc3c(OC4=C(C5=NC(C)C(C)(C)C5=CC4=C3c6ccc(cc6)C(=O)ON7C(=O)CCC7=O)S([O-])(=O)=O)c2S([O-])(=O)=O)C1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC34H31N3O11S2.2H/q-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHVNXSBKJGAXKU-BBRIFRTPCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "C16H14N2O9S" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C(=O)ON2C(=O)CCC2=O)C(=O)Oc3cc(N)c(cc13)S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQKRJGROIYVHSB-QWOVJGMICH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38445
is_a: CHEBI:38275
relationship: has_role CHEBI:51217
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)" EXACT [SUBMITTER:]
synonym: "Polystyrene sulfonate" EXACT [ChemIDplus:]
synonym: "polystyrene sulfonic acid" EXACT [SUBMITTER:]
synonym: "Tolevamer" EXACT INN [ChemIDplus:]
synonym: "Polystyrene sulfonic acid" EXACT [ChemIDplus:]
synonym: "PSSA" EXACT [SUBMITTER:]
synonym: "polystyrenesulfonic acid" EXACT [SUBMITTER:]
synonym: "4-Ethenylbenzenesulfonic acid homopolymer" EXACT [ChemIDplus:]
synonym: "(C8H8O3S)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:28210-41-5 "CAS Registry Number"
xref: Beilstein:9385369 "Beilstein Registry Number"
xref: Beilstein:9994415 "Beilstein Registry Number"
xref: Beilstein:9898147 "Beilstein Registry Number"
is_a: CHEBI:53270
relationship: is_conjugate_acid_of CHEBI:53277
is_a: CHEBI:33551

[Term]
id: CHEBI:24366
name: glycidyl group
synonym: "oxiran-2-ylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-epoxypropyl group" EXACT [ChEBI:]
synonym: "2,3-epoxypropyl" EXACT [ChEBI:]
synonym: "glycidyl" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:33249

[Term]
id: CHEBI:50326
name: sulfanylmethyl group
synonym: "cysteine side-chain" EXACT [ChEBI:]
synonym: "sulfanylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS-CH2-" EXACT [IUPAC:]
synonym: "-CH2-SH" EXACT [IUPAC:]
synonym: "CH3S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50327
name: selanylmethyl group
synonym: "selenocysteine side-chain" EXACT [ChEBI:]
synonym: "selanylmethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSe-CH2-" EXACT [IUPAC:]
synonym: "-CH2-SeH" EXACT [IUPAC:]
synonym: "CH3Se" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50329
name: 2-carboxyethyl group
synonym: "glutamic acid side-chain" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C7H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:50337
name: 1H-indol-3-ylmethyl group
synonym: "tryptophan side-chain" EXACT [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" EXACT [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: "3-carbamimidamidopropyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "arginine side-chain" EXACT [ChEBI:]
synonym: "3-guanidinopropyl" EXACT [ChEBI:]
synonym: "3-(carbamimidoylamino)propyl" EXACT [IUPAC:]
synonym: "C4H10N3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50325

[Term]
id: CHEBI:24712
name: hydroxymethyl group
synonym: "hydroxymethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "serine side-chain" EXACT [ChEBI:]
synonym: "-CH3-OH" EXACT [IUPAC:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17790
is_a: CHEBI:50325

[Term]
id: CHEBI:50341
name: 1-hydroxyethyl group
synonym: "1-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "threonine side-chain" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C6H15OSi" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:51097
name: benzyloxycarbonyl group
alt_id: CHEBI:41398
alt_id: CHEBI:51096
def: "An organyl group of formula -COOCH2Ph." []
synonym: "Cbz" EXACT [JCBN:]
synonym: "(benzyloxy)carbonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbobenzyloxy" EXACT [ChEBI:]
synonym: "Z group" EXACT [ChEBI:]
synonym: "carbobenzoxy" EXACT [ChEBI:]
synonym: "Z" EXACT [JCBN:]
synonym: "carbobenzyloxy group" EXACT [ChEBI:]
synonym: "CARBOBENZOXY GROUP" EXACT [MSDchem:]
synonym: "Cbz group" EXACT [ChEBI:]
xref: MSDchem:CBZ "MSDchem"
relationship: has_role CHEBI:51087
is_a: CHEBI:33249

[Term]
id: CHEBI:52088
name: methoxycarbonyl group
def: "An organyl group of formula -COOMe." []
synonym: "-COOMe" EXACT [SUBMITTER:]
synonym: "methoxycarbonyl" EXACT [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" EXACT [ChEBI:]
synonym: "ethoxycarbonyl" EXACT [ChEBI:]
synonym: "carbethoxy" EXACT [ChEBI:]
synonym: "-COOEt" EXACT [SUBMITTER:]
synonym: "ETHOXYCARBONYL GROUP" EXACT [MSDchem:]
synonym: "C3H5O2" RELATED FORMULA [ChEBI:]
xref: MSDchem:ETO "MSDchem"
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" EXACT [ChEBI:]
synonym: "amide group" EXACT [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 group" EXACT [ChEBI:]
synonym: "propargylic groups" 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-" EXACT [ChEBI:]
synonym: "propargyl group" EXACT [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-" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C2H2Cl3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249
relationship: has_role CHEBI:52943

[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: "2-cyanoethyl groups" EXACT [ChEBI:]
synonym: "cyanoethyl groups" EXACT [ChEBI:]
synonym: "CNE group" EXACT [ChEBI:]
synonym: "cyanoethyl group" EXACT [ChEBI:]
synonym: "CNE groups" EXACT [ChEBI:]
synonym: "C3H4N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249
relationship: has_role CHEBI:52941

[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" EXACT [ChEBI:]
synonym: "2,4-dinitrophenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNP" EXACT [ChEBI:]
synonym: "C6H3N2O4" RELATED FORMULA [ChEBI:]
xref: CiteXplore:2420897 "PubMed citation"
xref: CiteXplore:7994925 "PubMed citation"
xref: CiteXplore:11168631 "PubMed citation"
xref: CiteXplore:19171927 "PubMed citation"
xref: CiteXplore:18827366 "PubMed citation"
xref: CiteXplore:58832 "PubMed citation"
xref: CiteXplore:15696100 "PubMed citation"
is_a: CHEBI:33249
relationship: has_role CHEBI:53000

[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" EXACT [ChEBI:]
synonym: "TNP" EXACT [ChEBI:]
synonym: "2,4,6-trinitrophenyl" EXACT [ChEBI:]
synonym: "C6H2N3O6" RELATED FORMULA [ChEBI:]
xref: CiteXplore:7994925 "PubMed citation"
xref: CiteXplore:11168631 "PubMed citation"
xref: CiteXplore:12631250 "PubMed citation"
xref: CiteXplore:9326394 "PubMed citation"
xref: CiteXplore:8735869 "PubMed citation"
xref: CiteXplore:15696100 "PubMed citation"
is_a: CHEBI:33249
relationship: has_role CHEBI:53000

[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" EXACT [NIST Chemistry WebBook:]
synonym: "C5H5O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33249
relationship: is_substituent_group_from CHEBI:207496

[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" EXACT [ChEBI:]
synonym: "C10H16N2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)N[C@H](C(C)=O)[C@]1([H])N[C@@H](C(O)=O)C(C)(C)S1" EXACT SMILES [ChEBI:]
xref: CiteXplore:7275823 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "C13H15N4O2" RELATED FORMULA [ChEBI:]
xref: CiteXplore:8911701 "PubMed citation"
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" EXACT [IUPAC:]
synonym: "organoheteryl groups" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupos organoheterilo" EXACT [IUPAC:]
synonym: "grupo organoheterilo" EXACT [IUPAC:]
synonym: "groupe organoheteryle" EXACT [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" EXACT [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: "alkoxyl group" EXACT [ChEBI:]
synonym: "alkyloxy groups" EXACT [ChEBI:]
synonym: "alkoxo group" EXACT [ChEBI:]
synonym: "alkoxy groups" EXACT [ChEBI:]
synonym: "alkoxyl groups" EXACT [ChEBI:]
synonym: "alkoxo groups" EXACT [ChEBI:]
is_a: CHEBI:33456

[Term]
id: CHEBI:44520
name: methoxy group
alt_id: CHEBI:30783
alt_id: CHEBI:44519
synonym: "methoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-OMe" EXACT [IUPAC:]
synonym: "CH3-O-" EXACT [IUPAC:]
synonym: "METHOXY GROUP" EXACT [MSDchem:]
synonym: "CH3O" RELATED FORMULA [ChEBI:]
xref: MSDchem:OME "MSDchem"
is_a: CHEBI:22338
relationship: is_substituent_group_from CHEBI:17790

[Term]
id: CHEBI:42241
name: ethoxy group
synonym: "ETHYLOXY GROUP" EXACT [MSDchem:]
synonym: "ethoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-O-" EXACT [IUPAC:]
synonym: "C2H5O" RELATED FORMULA [ChEBI:]
xref: MSDchem:EOX "MSDchem"
relationship: is_substituent_group_from CHEBI:16236
is_a: CHEBI:22338

[Term]
id: CHEBI:46881
name: propoxy group
synonym: "propoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-CH2-CH2-O-" EXACT [IUPAC:]
synonym: "propyloxy" EXACT [ChEBI:]
synonym: "C3H7O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:22338
relationship: is_substituent_group_from CHEBI:28831

[Term]
id: CHEBI:30874
name: oxalosulfanyl group
synonym: "-S-CO-COOH" EXACT [ChEBI:]
synonym: "HOOC-CO-S-" EXACT [IUPAC:]
synonym: "(carboxycarbonyl)sulfanyl" EXACT [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" EXACT [ChEBI:]
relationship: is_substituent_group_from CHEBI:26677
is_a: CHEBI:33456

[Term]
id: CHEBI:51088
name: trimethylsilyl group
synonym: "TMS group" EXACT [ChEBI:]
synonym: "trimethylsilyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H9Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:51089
name: triisopropylsilyl group
synonym: "tris(propan-2-yl)silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TIPS group" EXACT [ChEBI:]
synonym: "tri(propan-2-yl)silyl" EXACT [IUPAC:]
synonym: "tris(1-methylethyl)silyl" EXACT [IUPAC:]
synonym: "triisopropylsilyl" EXACT [IUPAC:]
synonym: "C9H21Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:51090
name: tert-butyldiphenylsilyl group
synonym: "tert-butyl(diphenyl)silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TBDPS group" EXACT [ChEBI:]
synonym: "C16H19Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:51091
name: tert-butyldimethylsilyl group
synonym: "tert-butyl(dimethyl)silyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "TBDMS group" EXACT [ChEBI:]
synonym: "C6H15Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478
relationship: has_role CHEBI:51087

[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" EXACT [ChEBI:]
synonym: "tri-n-butylsilyl group" EXACT [ChEBI:]
synonym: "TBS group" EXACT [SUBMITTER:]
synonym: "tri-n-butylsilyl groups" EXACT [ChEBI:]
synonym: "C12H27Si" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33478

[Term]
id: CHEBI:48350
name: (C-hydroxycarbonimidoyl)amino group
synonym: "1-isoureido" EXACT [IUPAC:]
synonym: "(C-hydroxycarbonimidoyl)amino" EXACT IUPAC_NAME [IUPAC:]
synonym: "HN=C(OH)-NH-" EXACT [IUPAC:]
synonym: "CH3N2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33456
relationship: is_tautomer_of CHEBI:48349
relationship: is_tautomer_of CHEBI:48231

[Term]
id: CHEBI:48508
name: benzyloxy group
relationship: is_substituent_group_from CHEBI:17987
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYCJPIBUDBOUQD-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
relationship: has_part CHEBI:48508
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPEYNMHJQVRWIH-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
is_a: CHEBI:26513
relationship: has_part CHEBI:48508

[Term]
id: CHEBI:48053
name: acetylhydrazino group
synonym: "acetylhydrazino" EXACT [IUPAC:]
synonym: "acetohydrazido" EXACT [IUPAC:]
synonym: "acetylhydrazinyl" EXACT [IUPAC:]
synonym: "acetohydrazino" EXACT [IUPAC:]
synonym: "2-acetylhydrazin-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5N2O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:2422
is_a: CHEBI:33456

[Term]
id: CHEBI:29809
name: cyanato group
synonym: "-OCN" EXACT [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" EXACT [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>" EXACT [JCBN:]
synonym: "-Hsl" EXACT [JCBN:]
synonym: "HOMOSERINE LACTONE" EXACT [MSDchem:]
synonym: "C4H6NO2" RELATED FORMULA [ChEBI:]
xref: MSDchem:HSL "MSDchem"
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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "organic heteromonocyclic rings" EXACT [ChEBI:]
synonym: "organic heterocyclic rings" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:52849

[Term]
id: CHEBI:52937
name: beta-lactone ring
def: "A four-membered lactone ring." []
synonym: "beta-lactone rings" EXACT [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" EXACT [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" EXACT [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:33285
name: heteroorganic entity
def: "A heteroorganic entity is one in which carbon atoms or organic groups are bonded directly to one or more heteroatoms." []
synonym: "heteroorganic entities" EXACT [ChEBI:]
synonym: "organoelement compounds" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26835
is_a: CHEBI:25710

[Term]
id: CHEBI:37512
name: organic thiophosphate
synonym: "organic thiophosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37511
is_a: CHEBI:37734
is_a: CHEBI:25716

[Term]
id: CHEBI:34735
name: edifenpho
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" EXACT [ChemIDplus:]
synonym: "4-Methylmercapto-3-methylphenyl dimethyl thiophosphate" EXACT [KEGG COMPOUND:]
synonym: "O,O-dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] thiophosphate" EXACT [IUPAC:]
synonym: "O,O-Dimethyl O-4-methylthio-m-tolyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(3-methyl-4-(methylthio)phenyl) ester" EXACT [ChemIDplus:]
synonym: "Mercaptophos" EXACT [ChemIDplus:]
synonym: "MPP" EXACT [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" EXACT [ChemIDplus:]
synonym: "Fenthion" EXACT [KEGG COMPOUND:]
synonym: "C10H15O3PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)Oc1ccc(SC)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNVJTZOFSHSLTO-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-38-9 "CAS Registry Number"
xref: KEGG COMPOUND:55-38-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:55-38-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14420 "KEGG COMPOUND"
xref: Beilstein:1974129 "Beilstein Registry Number"
is_a: CHEBI:37512
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289
relationship: has_role CHEBI:37733
relationship: has_functional_parent CHEBI:38681

[Term]
id: CHEBI:6651
name: malathion
def: "A carboxyalkyl phosphate that has formula C10H19O6PS2." []
synonym: "Maldison" EXACT [NIST Chemistry WebBook:]
synonym: "diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-dimethyldithiophosphate diethylmercaptosuccinate" EXACT [ChemIDplus:]
synonym: "diethyl (dimethoxyphosphinothioylthio)succinate" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl)" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl S-1,2-di(ethoxycarbamyl)ethyl" EXACT [ChemIDplus:]
synonym: "mercaptothion" EXACT [NIST Chemistry WebBook:]
synonym: "Malathion" EXACT [KEGG COMPOUND:]
synonym: "Karbofos" EXACT [ChemIDplus:]
synonym: "carbophos" EXACT [NIST Chemistry WebBook:]
synonym: "[(dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "C10H19O6PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXSJBGJIGXNWCI-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:121-75-5 "CAS Registry Number"
xref: ChemIDplus:121-75-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07497 "KEGG COMPOUND"
xref: ChemIDplus:1804525 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:121-75-5 "CAS Registry Number"
is_a: CHEBI:37512
is_a: CHEBI:36952
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:38706

[Term]
id: CHEBI:27928
name: parathion
alt_id: CHEBI:7927
alt_id: CHEBI:364521
alt_id: CHEBI:25857
def: "An organothiophosphate insecticide that has formula C10H14NO5PS." []
synonym: "O,O-diethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethyl parathion" EXACT [NIST Chemistry WebBook:]
synonym: "O,O-diethyl O-(4-nitrophenyl) thiophosphate" EXACT [NIST Chemistry WebBook:]
synonym: "ethyl parathion" EXACT [NIST Chemistry WebBook:]
synonym: "O,O-diethyl O-(p-nitrophenyl) thiophosphate" EXACT [NIST Chemistry WebBook:]
synonym: "phosphorothioic acid, O,O-diethyl O-(4-nitrophenyl) ester" EXACT [NIST Chemistry WebBook:]
synonym: "diethyl p-nitrophenyl thiophosphate" EXACT [NIST Chemistry WebBook:]
synonym: "Thiophos" EXACT [KEGG COMPOUND:]
synonym: "DNTP" EXACT [KEGG COMPOUND:]
synonym: "O,O-Diethyl O-p-nitrophenyl phosphorothioate" EXACT [KEGG COMPOUND:]
synonym: "Parathion" EXACT [KEGG COMPOUND:]
synonym: "C10H14NO5PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCCNCVORNKJIRZ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:2059093 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:56-38-2 "CAS Registry Number"
xref: ChemIDplus:56-38-2 "CAS Registry Number"
xref: KEGG COMPOUND:56-38-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06604 "KEGG COMPOUND"
xref: ChEBI:c0084 "UM-BBD compID"
is_a: CHEBI:37512
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289
relationship: has_functional_parent CHEBI:16836
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" EXACT [IUPAC:]
synonym: "O,S-dimethyl acetylphosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetamidophos" EXACT [ChemIDplus:]
synonym: "O,S-Dimethylacetylphosphoroamidothioate" EXACT [KEGG COMPOUND:]
synonym: "Acetylphosphoramidothioic acid O,S-dimethyl ester" EXACT [ChemIDplus:]
synonym: "N-(Methoxy(methylthio)phosphinoyl)acetamide" EXACT [ChemIDplus:]
synonym: "C4H10NO3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(NC(C)=O)SC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YASYVMFAVPKPKE-JSWHHWTPCN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:30560-19-1 "CAS Registry Number"
xref: KEGG COMPOUND:30560-19-1 "CAS Registry Number"
xref: ChemIDplus:30560-19-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14426 "KEGG COMPOUND"
xref: Beilstein:1936365 "Beilstein Registry Number"
is_a: CHEBI:37716
is_a: CHEBI:17102
is_a: CHEBI:37512
relationship: has_role CHEBI:22153
is_a: CHEBI:25715
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:33286

[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
alt_id: CHEBI:364630
def: "An organothiophosphate insecticide that has formula C9H12NO5PS." []
synonym: "Fenitrothion" EXACT [KEGG COMPOUND:]
synonym: "O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate" EXACT [KEGG COMPOUND:]
synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate" EXACT [IUPAC:]
synonym: "O,O-dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "MEP" EXACT [KEGG COMPOUND:]
synonym: "O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "C9H12NO5PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)Oc1ccc(c(C)c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNOLGFHPUIJIMJ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:122-14-5 "CAS Registry Number"
xref: Beilstein:1887367 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14442 "KEGG COMPOUND"
xref: ChemIDplus:122-14-5 "CAS Registry Number"
is_a: CHEBI:37512
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:37733
relationship: has_functional_parent CHEBI:38683

[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:34760
name: fensulfothion
def: "A sulfoxide that has formula C11H17O4PS2." []
synonym: "O,O-Diethyl O-(p-(methylsulfinyl)phenyl) phosphorothioate" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(4-(methylsulfinyl)phenyl) ester" EXACT [ChemIDplus:]
synonym: "Dasanit" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl O-4-methylsulphinylphenyl phosphorothioate" EXACT [ChemIDplus:]
synonym: "O,O-diethyl O-[4-(methanesulfinyl)phenyl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O-Diethyl O-p-(methylsulfinyl)phenyl thiophosphate" EXACT [ChemIDplus:]
synonym: "Fensulfothion" EXACT [KEGG COMPOUND:]
synonym: "O,O-diethyl O-[4-(methylsulfinyl)phenyl] thiophosphate" EXACT [IUPAC:]
synonym: "C11H17O4PS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDNBJTQLKCIJBV-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:115-90-2 "CAS Registry Number"
xref: KEGG COMPOUND:115-90-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:115-90-2 "CAS Registry Number"
xref: KEGG COMPOUND:C14510 "KEGG COMPOUND"
xref: Beilstein:2219515 "Beilstein Registry Number"
is_a: CHEBI:37512
is_a: CHEBI:35813
relationship: has_role CHEBI:38462
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289
relationship: has_role CHEBI:25491
relationship: has_functional_parent CHEBI:38688

[Term]
id: CHEBI:38588
name: cadusafo
def: "An organothiophosphate insecticide that has formula C10H23O2PS2." []
synonym: "O-ethyl S,S-bis(1-methylpropyl) dithiophosphate" EXACT [IUPAC:]
synonym: "O-ethyl S,S-bis(butan-2-yl) phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ebufos" EXACT [ChemIDplus:]
synonym: "O-Ethyl-S,S-di-sec-butylphosphorodithioate" EXACT [ChemIDplus:]
synonym: "S,S-Di-sec-butyl O-ethyl phosphorodithioate" EXACT [ChemIDplus:]
synonym: "Phosphorodithioic acid, O-ethyl-, S,S-bis(1-methylpropyl)ester" EXACT [ChemIDplus:]
synonym: "C10H23O2PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=O)(SC(C)CC)SC(C)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H23O2PS2/c1-6-9(4)14-13(11,12-8-3)15-10(5)7-2/h9-10H,6-8H2,1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXRPCFINVWWFHQ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95465-99-9 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:25491
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38590
name: chlorethoxyfo
def: "An organochlorine insecticide that has formula C6H11Cl4O3PS." []
synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate" EXACT [IUPAC:]
synonym: "Chlorethoxyphos" EXACT [ChemIDplus:]
synonym: "O,O-diethyl O-(1,2,2,2-tetrachloroethyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethoxyfos" EXACT [ChemIDplus:]
synonym: "C6H11Cl4O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XFDJMIHUAHSGKG-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2505303 "Beilstein Registry Number"
xref: ChemIDplus:54593-83-8 "CAS Registry Number"
relationship: has_role CHEBI:33286
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:38462
is_a: CHEBI:25705

[Term]
id: CHEBI:38603
name: chlormepho
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" EXACT [IUPAC:]
synonym: "Chlormethylfos" EXACT [ChemIDplus:]
synonym: "Chlormephos" EXACT [ChemIDplus:]
synonym: "Phosphorodithioic acid, S-(chloromethyl) O,O-diethyl ester" EXACT [ChemIDplus:]
synonym: "C5H12ClO2PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGTYWWGEWOBMAK-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:24934-91-6 "CAS Registry Number"
xref: Beilstein:1680996 "Beilstein Registry Number"
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705

[Term]
id: CHEBI:34631
name: chlorpyrifo
alt_id: CHEBI:543151
alt_id: CHEBI:567686
def: "An organochlorine acaricide that has formula C9H11Cl3NO3PS." []
synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate" EXACT [IUPAC:]
synonym: "Trichlorpyrphos" EXACT [ChemIDplus:]
synonym: "Chlorpyrifos-ethyl" EXACT [ChemIDplus:]
synonym: "Chlorpyrifos" EXACT [KEGG COMPOUND:]
synonym: "o,o-Diethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorpyriphos" EXACT [KEGG COMPOUND:]
synonym: "O,O-diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester" EXACT [ChemIDplus:]
synonym: "m-Chlorpyrifos" EXACT [NIST Chemistry WebBook:]
synonym: "C9H11Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBPBAQFWLVIOKP-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2921-88-2 "CAS Registry Number"
xref: KEGG COMPOUND:2921-88-2 "CAS Registry Number"
xref: Beilstein:1545756 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14322 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:2921-88-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:37733
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" EXACT [IUPAC:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester" EXACT [ChemIDplus:]
synonym: "Trichlormethylfos" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl chlorpyrifos" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate" EXACT [ChemIDplus:]
synonym: "Methyl chlorpyriphos" EXACT [ChemIDplus:]
synonym: "o,o-Dimethyl-o-(3,5,6-trichloro-2-pyridyl)phosphorothioate" EXACT [NIST Chemistry WebBook:]
synonym: "Chloropyriphos-methyl" EXACT [KEGG COMPOUND:]
synonym: "Chlorpyrifos O,O-dimethyl analog" EXACT [ChemIDplus:]
synonym: "C7H7Cl3NO3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRBKVYFZANMGRE-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14520 "KEGG COMPOUND"
xref: ChemIDplus:5598-13-0 "CAS Registry Number"
xref: Beilstein:1541078 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:5598-13-0 "CAS Registry Number"
xref: KEGG COMPOUND:5598-13-0 "CAS Registry Number"
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705
is_a: CHEBI:38657

[Term]
id: CHEBI:34682
name: diazinon
alt_id: CHEBI:481698
def: "A pyrimidine that has formula C12H21N2O3PS." []
synonym: "Diazinon" EXACT [KEGG COMPOUND:]
synonym: "O,O-Diethyl 2-isopropyl-4-methylpyrimidyl-6-thiophosphate" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl O-(2-isopropyl-6-methyl-4-pyrimidinyl) phosphorothioate" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl O-(2-isopropyl-4-methyl-6-pyrimidyl) thionophosphate" EXACT [ChemIDplus:]
synonym: "O,O-diethyl O-[6-methyl-2-(1-methylethyl)pyrimidin-4-yl] thiophosphate" EXACT [IUPAC:]
synonym: "O,O-diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(6-methyl-2-(1-methylethyl)-4-pyrimidinyl) ester" EXACT [ChemIDplus:]
synonym: "Dimpylate" EXACT [NIST Chemistry WebBook:]
synonym: "C12H21N2O3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHIVAFMUCKRCQO-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14324 "KEGG COMPOUND"
xref: ChemIDplus:333-41-5 "CAS Registry Number"
xref: Beilstein:273790 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:333-41-5 "CAS Registry Number"
xref: KEGG COMPOUND:333-41-5 "CAS Registry Number"
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:25491
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_functional_parent CHEBI:38629
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" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate" EXACT [ChemIDplus:]
synonym: "C8H19O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCCSCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOFZAZXDOSGAJZ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:298-04-4 "CAS Registry Number"
xref: Beilstein:1709167 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:298-04-4 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38665
name: ethopropho
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" EXACT [IUPAC:]
synonym: "Phosphorodithioic acid, O-ethyl S,S-dipropyl ester" EXACT [ChemIDplus:]
synonym: "Ethoprop" EXACT [ChemIDplus:]
synonym: "C8H19O2PS2" RELATED FORMULA [ChEBI:]
synonym: "CCCSP(=O)(OCC)SCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJYFKVYYMZPMAB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13194-48-4 "CAS Registry Number"
xref: Beilstein:8139788 "Beilstein Registry Number"
xref: ChemIDplus:13194-48-4 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:35444

[Term]
id: CHEBI:38663
name: ethion
def: "An organothiophosphate insecticide that has formula C9H22O4P2S4." []
synonym: "Bis(S-(diethoxyphosphinothioyl)mercapto)methane" EXACT [ChemIDplus:]
synonym: "O,O,O',O'-Tetraethyl S,S'-methylenebis(phosphorodithioate)" EXACT [ChemIDplus:]
synonym: "S,S'-Methylene bis(O,O-diethyl phosphorodithioate)" EXACT [ChemIDplus:]
synonym: "O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RIZMRRKBZQXFOY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1804530 "Beilstein Registry Number"
xref: ChemIDplus:563-12-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:563-12-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38689
name: fonofo
def: "An organothiophosphate insecticide that has formula C10H15OPS2." []
synonym: "Dyphonate" EXACT [ChemIDplus:]
synonym: "(+-)-O-Ethyl S-phenyl ethylphosphonodithioate" EXACT [ChemIDplus:]
synonym: "O-ethyl S-phenyl ethylphosphonodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylphosphonodithioic acid O-ethyl S-phenyl ester" EXACT [ChemIDplus:]
synonym: "C10H15OPS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(CC)Sc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H15OPS2/c1-3-11-12(13,4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVGLBTYUCJYMND-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:944-22-9 "CAS Registry Number"
xref: Beilstein:1958949 "Beilstein Registry Number"
xref: ChemIDplus:944-22-9 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:34801
name: isoxathion
def: "An organothiophosphate insecticide that has formula C13H16NO4PS." []
synonym: "Karphos" EXACT [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" EXACT [ChemIDplus:]
synonym: "O,O-Diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate" EXACT [ChemIDplus:]
synonym: "Isoxathion" EXACT [KEGG COMPOUND:]
synonym: "O,O-diethyl O-(5-phenylisoxazol-3-yl) thiophosphate" EXACT [IUPAC:]
synonym: "C13H16NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(OCC)Oc1cc(on1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDMSCIWHRZJSRN-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18854-01-8 "CAS Registry Number"
xref: KEGG COMPOUND:18854-01-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:18854-01-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14580 "KEGG COMPOUND"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38713

[Term]
id: CHEBI:38721
name: methamidopho
alt_id: CHEBI:609249
def: "A phosphoramide that has formula C2H8NO2PS." []
synonym: "O,S-Dimethyl phosphoramidothiolate" EXACT [NIST Chemistry WebBook:]
synonym: "Methyl phosphoramidothioate" EXACT [ChemIDplus:]
synonym: "Phosphoramidothioic acid, O,S-dimethyl ester" EXACT [ChemIDplus:]
synonym: "O,S-dimethyl phosphoroamidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,S-dimethyl amidothiophosphate" EXACT [IUPAC:]
synonym: "Phosphoramidothioic acid, o,s-dimethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Metamidophos" EXACT [ChemIDplus:]
synonym: "C2H8NO2PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(N)(=O)SC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)/f/h3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNKVPIKMPCQWCG-ZZOWFUDICA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10265-92-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:10265-92-6 "CAS Registry Number"
xref: Beilstein:1098870 "Beilstein Registry Number"
is_a: CHEBI:37512
is_a: CHEBI:17102
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289

[Term]
id: CHEBI:38735
name: oxydemeton-methyl
def: "An organothiophosphate insecticide that has formula C6H15O4PS2." []
synonym: "Oxydemeton methyl" EXACT [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" EXACT [ChemIDplus:]
synonym: "Metasystox-R" EXACT [ChemIDplus:]
synonym: "S-[2-(ethylsulfinyl)ethyl] O,O-dimethyl thiophosphate" EXACT [IUPAC:]
synonym: "C6H15O4PS2" RELATED FORMULA [ChemIDplus:]
synonym: "CCS(=O)CCSP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMCVMORKVPSKHZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1711268 "Beilstein Registry Number"
xref: ChemIDplus:301-12-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:301-12-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38736

[Term]
id: CHEBI:38746
name: parathion-methyl
alt_id: CHEBI:364584
def: "An organothiophosphate insecticide that has formula C8H10NO5PS." []
synonym: "Dimethyl parathion" EXACT [ChemIDplus:]
synonym: "O,O-dimethyl O-(4-nitrophenyl) phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl p-nitrophenyl thiophosphate" EXACT [ChemIDplus:]
synonym: "Methyl parathion" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, o,o-dimethyl-o-p-nitrophenyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "O,O-Dimethyl O-(p-nitrophenyl) thionophosphate" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester" EXACT [ChemIDplus:]
synonym: "C8H10NO5PS" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLBIQVVOMOPOHC-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:298-00-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:298-00-0 "CAS Registry Number"
xref: Beilstein:1914724 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16836
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:24127

[Term]
id: CHEBI:38737
name: tribufo
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" EXACT [ChemIDplus:]
synonym: "Butifos" EXACT [ChemIDplus:]
synonym: "DEF" EXACT [ChemIDplus:]
synonym: "butyl phosphorotrithioate" EXACT [NIST Chemistry WebBook:]
synonym: "tribufos" EXACT [ChemIDplus:]
synonym: "tributylphosphorotrithioate" EXACT [NIST Chemistry WebBook:]
synonym: "S,S,S-tributyl trithiophosphate" EXACT [NIST Chemistry WebBook:]
synonym: "DEF defoliant" EXACT [ChemIDplus:]
synonym: "C12H27OPS3" RELATED FORMULA [ChEBI:]
synonym: "CCCCSP(=O)(SCCCC)SCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOKXUAHZSKEQSS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:78-48-8 "CAS Registry Number"
xref: ChemIDplus:78-48-8 "CAS Registry Number"
xref: ChemIDplus:1910992 "Beilstein Registry Number"
relationship: has_role CHEBI:23582
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" EXACT [ChemIDplus:]
synonym: "Decemthion" EXACT [ChemIDplus:]
synonym: "Fosmet" EXACT [ChemIDplus:]
synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMP" EXACT [NIST Chemistry WebBook:]
synonym: "O,O-Dimethyl phthalimidomethyl phosphorodithioate" EXACT [ChemIDplus:]
synonym: "S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester" EXACT [ChemIDplus:]
synonym: "S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate" EXACT [IUPAC:]
synonym: "O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate" EXACT [ChemIDplus:]
synonym: "C11H12NO4PS2" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMNZTLDVJIUSHT-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:732-11-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:732-11-6 "CAS Registry Number"
xref: Beilstein:264869 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_functional_parent CHEBI:38816

[Term]
id: CHEBI:38812
name: phoxim
def: "An organothiophosphate insecticide that has formula C12H15N2O3PS." []
synonym: "Phenylglyoxylnitrile oxime O,O-diethyl phosphorothioate" EXACT [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" EXACT [IUPAC:]
synonym: "alpha-(((Diethoxyphosphinothioyl)oxy)imino)benzeneacetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "O-(alpha-cyanobenzylideneamino) O,O-diethyl thiophosphate" EXACT [ChEBI:]
synonym: "O,O-Diethyl-alpha-cyanobenzylidineaminooxyphosphonothiate" EXACT [NIST Chemistry WebBook:]
synonym: "C12H15N2O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)O\\N=C(\\C#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATROHALUCMTWTB-OWBHPGMIBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14816-18-3 "CAS Registry Number"
xref: Beilstein:2995646 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:14816-18-3 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38842

[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" EXACT [IUPAC:]
synonym: "O-[2-(diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pirimifosmethyl" EXACT [ChemIDplus:]
synonym: "Pirimiphos methyl" EXACT [NIST Chemistry WebBook:]
synonym: "Pyrimiphos methyl" EXACT [ChemIDplus:]
synonym: "C11H20N3O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHOQHJPRIBSPCY-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:29232-93-7 "CAS Registry Number"
xref: Beilstein:755726 "Beilstein Registry Number"
xref: ChemIDplus:29232-93-7 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38844
is_a: CHEBI:38338

[Term]
id: CHEBI:38845
name: profenofo
def: "An organophosphate insecticide that has formula C11H15BrClO3PS." []
synonym: "Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester" EXACT [ChemIDplus:]
synonym: "Curacron" EXACT [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" EXACT [IUPAC:]
synonym: "C11H15BrClO3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYMMJNLHFKGANY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:41198-08-7 "CAS Registry Number"
xref: Beilstein:2150258 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25708
is_a: CHEBI:25705
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38852

[Term]
id: CHEBI:38876
name: pyraclofo
def: "An organochlorine insecticide that has formula C14H18ClN2O3PS." []
synonym: "O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl thiophosphate" EXACT [IUPAC:]
synonym: "Boltage" EXACT [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" EXACT [ChemIDplus:]
synonym: "Voltage" EXACT [ChemIDplus:]
synonym: "C14H18ClN2O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHGVXILFMXYDRS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8702515 "Beilstein Registry Number"
xref: ChemIDplus:89784-60-1 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
is_a: CHEBI:25705
relationship: has_role CHEBI:33286
is_a: CHEBI:26410

[Term]
id: CHEBI:38945
name: sulfotep
def: "An organothiophosphate insecticide that has formula C8H20O5P2S2." []
synonym: "TEDP" EXACT [ChemIDplus:]
synonym: "Tetraethyl dithiopyrophosphate" EXACT [ChemIDplus:]
synonym: "Bis(O,O-diethylphosphorothionic) anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "Dithion" EXACT [ChemIDplus:]
synonym: "Thiodiphosphoric acid, tetraethyl ester" EXACT [ChemIDplus:]
synonym: "Dithiophos" EXACT [ChemIDplus:]
synonym: "O,O,O,O-Tetraethyl dithiopyrophosphate" EXACT [ChemIDplus:]
synonym: "TEDTP" EXACT [ChemIDplus:]
synonym: "O,O,O,O-tetraethyl dithiodiphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfotepp" EXACT [ChemIDplus:]
synonym: "C8H20O5P2S2" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)OP(=S)(OCC)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIUROWKZWPIAIB-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3689-24-5 "CAS Registry Number"
xref: Beilstein:1714019 "Beilstein Registry Number"
xref: ChemIDplus:3689-24-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38947
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38949
name: sulprofo
def: "An organothiophosphate insecticide that has formula C12H19O2PS3." []
synonym: "O-Ethyl O-(4-(methylthio)phenyl)phosphorodithioic acid S-propyl ester" EXACT [ChemIDplus:]
synonym: "Mercaprophos" EXACT [ChemIDplus:]
synonym: "Mercaprofos" EXACT [ChemIDplus:]
synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl dithiophosphate" EXACT [IUPAC:]
synonym: "Merpafos" EXACT [ChemIDplus:]
synonym: "O-ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulprophos" EXACT [ChemIDplus:]
synonym: "C12H19O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCCSP(=S)(OCC)Oc1ccc(SC)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXHJNEJVUNHLKO-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:35400-43-2 "CAS Registry Number"
xref: Beilstein:1990231 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38862

[Term]
id: CHEBI:38951
name: tebupirimfo
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" EXACT [ChemIDplus:]
synonym: "O-(2-tert-butylpyrimidin-5-yl) O-ethyl O-isopropyl thiophosphate" EXACT [IUPAC:]
synonym: "Phostebupirim" EXACT [ChemIDplus:]
synonym: "Tebupirimphos" EXACT [ChemIDplus:]
synonym: "Phosphorothioic acid, O-(2-(1,1-dimethylethyl)-5-pyrimidinyl) O-ethyl O-(1-methylethyl) ester" EXACT [ChemIDplus:]
synonym: "C13H23N2O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWYOMXWDGWUJHS-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:96182-53-5 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_functional_parent CHEBI:38952

[Term]
id: CHEBI:38954
name: temepho
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" EXACT [ChemIDplus:]
synonym: "O,O,O',O'-tetramethyl O,O'-(sulfanediyldibenzene-4,1-diyl) bis(thiophosphate)" EXACT [IUPAC:]
synonym: "Abate" EXACT [ChemIDplus:]
synonym: "O,O'-(Thiodi-p-phenylene) O,O,O',O'-tetramethyl bis(phosphorothioate)" EXACT [ChemIDplus:]
synonym: "C16H20O6P2S3" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWJZWCUNLNYYAU-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3383-96-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:3383-96-8 "CAS Registry Number"
xref: Beilstein:1896901 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:38956
relationship: has_functional_parent CHEBI:38957

[Term]
id: CHEBI:38960
name: terbufo
def: "An organothiophosphate insecticide that has formula C9H21O2PS3." []
synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl phosphorodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester" EXACT [ChemIDplus:]
synonym: "Counter" EXACT [ChemIDplus:]
synonym: "S-[(tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate" EXACT [IUPAC:]
synonym: "S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate" EXACT [NIST Chemistry WebBook:]
synonym: "C9H21O2PS3" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)SCSC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLNZEKHULJKQBA-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13071-79-9 "CAS Registry Number"
xref: Beilstein:1710115 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:13071-79-9 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:25491

[Term]
id: CHEBI:38963
name: triazopho
def: "An organothiophosphate insecticide that has formula C12H16N3O3PS." []
synonym: "Triazofos" EXACT [ChemIDplus:]
synonym: "1-Phenyl-1,2,4-triazolyl-3-(O,O-diethylthionophosphate)" EXACT [ChemIDplus:]
synonym: "Methoxone" EXACT [NIST Chemistry WebBook:]
synonym: "Phosphorothioic acid, O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) ester" EXACT [ChemIDplus:]
synonym: "Hostathion" EXACT [NIST Chemistry WebBook:]
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" EXACT [IUPAC:]
synonym: "C12H16N3O3PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCOP(=S)(OCC)Oc1ncn(n1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMFGTOFWMRQMEM-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:24017-47-8 "CAS Registry Number"
xref: ChemIDplus:24017-47-8 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37512
is_a: CHEBI:25715
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:25491
relationship: has_functional_parent CHEBI:38966

[Term]
id: CHEBI:25703
name: organic phosphate
synonym: "organic phosphate" EXACT [ChEBI:]
synonym: "organic phosphates" EXACT [ChEBI:]
is_a: CHEBI:26020
is_a: CHEBI:26079
is_a: CHEBI:25710

[Term]
id: CHEBI:16826
name: acyl phosphate
alt_id: CHEBI:2454
alt_id: CHEBI:22222
alt_id: CHEBI:13725
alt_id: CHEBI:13246
synonym: "acyl phosphates" EXACT [ChEBI:]
synonym: "Acyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "acyl phosphate" EXACT [UniProt:]
xref: KEGG COMPOUND:C02133 "KEGG COMPOUND"
is_a: CHEBI:37787
is_a: CHEBI:25703

[Term]
id: CHEBI:17402
name: 2-methylpropanoyl phosphate
alt_id: CHEBI:11628
alt_id: CHEBI:1213
alt_id: CHEBI:19711
def: "An acyl phosphate that has formula C4H9O5P." []
synonym: "2-methylpropanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "isobutyryl phosphate" EXACT [ChEBI:]
synonym: "2-Methylpropionyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "2-Methylpropanoyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)C(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFNSOHPYYIZPLS-ZDKSUBDRCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03754 "KEGG COMPOUND"
is_a: CHEBI:16826

[Term]
id: CHEBI:22191
name: acetyl phosphate(2-)
def: "An acyl phosphate that has formula C2H3O5P." []
synonym: "acetyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3O5P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-2/fC2H3O5P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIPOUNRJVLNBCD-RORNVZMGCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3589395 "Beilstein Registry Number"
xref: Gmelin:325632 "Gmelin Registry Number"
xref: UM-BBD:19926-71-7 "CAS Registry Number"
xref: UM-BBD:c0049 "UM-BBD compID"
is_a: CHEBI:16826
relationship: is_conjugate_base_of CHEBI:13711

[Term]
id: CHEBI:17260
name: butanoyl dihydrogen phosphate
alt_id: CHEBI:13927
alt_id: CHEBI:22952
alt_id: CHEBI:13925
alt_id: CHEBI:3236
def: "An acyl phosphate that has formula C4H9O5P." []
synonym: "butanoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "butanoyl phosphate" EXACT [UniProt:]
synonym: "Butanoylphosphate" EXACT [KEGG COMPOUND:]
synonym: "Butanoyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C4H9O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCC(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSHMCUNOMIZJDJ-ZDKSUBDRCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02527 "KEGG COMPOUND"
is_a: CHEBI:16826

[Term]
id: CHEBI:17672
name: carbamoyl  phosphate
alt_id: CHEBI:402339
alt_id: CHEBI:3389
alt_id: CHEBI:23005
alt_id: CHEBI:13942
alt_id: CHEBI:41567
def: "An acyl phosphate that has formula CH4NO5P." []
synonym: "carbamoyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "aminocarbonyl dihydrogen phosphate" EXACT [ChEBI:]
synonym: "monocarbamoyl phosphate" EXACT [CBN:]
synonym: "carbamic phosphoric monoanhydride" EXACT [CBN:]
synonym: "Carbamyl phosphate" EXACT [ChemIDplus:]
synonym: "Carbamoyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "PHOSPHORIC ACID MONO(FORMAMIDE)ESTER" EXACT [MSDchem:]
synonym: "CH4NO5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/f/h4-5H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFQKYPRQEYGKAF-HUFPXAKNCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:590-55-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00169 "KEGG COMPOUND"
xref: MSDchem:CP "MSDchem"
is_a: CHEBI:16826

[Term]
id: CHEBI:24090
name: formyl phosphate(2-)
def: "An acyl phosphate that has formula CHO5P." []
synonym: "formyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO5P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-2/fCHO5P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVISEJUYYBUVNV-QYSRKTNUCF" EXACT InChIKey [ChEBI:]
xref: Beilstein:3539822 "Beilstein Registry Number"
is_a: CHEBI:16826
relationship: is_conjugate_base_of CHEBI:14280

[Term]
id: CHEBI:15350
name: acetyl dihydrogen phosphate
alt_id: CHEBI:46262
alt_id: CHEBI:2407
def: "An acyl phosphate that has formula C2H5O5P." []
synonym: "(acetyloxy)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetyl phosphate" RELATED [UniProt:]
synonym: "acetyl dihydrogen phosphate" EXACT [IUPAC:]
synonym: "acetic phosphoric monoanhydride" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetic acid, monoanhydride with phosphoric acid" EXACT [ChemIDplus:]
synonym: "monoacetyl phosphate" EXACT [IUPAC:]
synonym: "ACETYLPHOSPHATE" EXACT [MSDchem:]
synonym: "Acetyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C2H5O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIPOUNRJVLNBCD-NUMVZRSTCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1764251 "Beilstein Registry Number"
xref: ChemIDplus:590-54-5 "CAS Registry Number"
xref: MSDchem:UVW "MSDchem"
xref: KEGG COMPOUND:C00227 "KEGG COMPOUND"
is_a: CHEBI:16826
relationship: is_conjugate_acid_of CHEBI:13711

[Term]
id: CHEBI:13711
name: acetyl phosphate(1-)
def: "An acyl phosphate that has formula C2H4O5P." []
synonym: "acetyl phosphate" RELATED [UniProt:]
synonym: "acetyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4O5P" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5O5P/c1-2(3)7-8(4,5)6/h1H3,(H2,4,5,6)/p-1/fC2H4O5P/h4H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIPOUNRJVLNBCD-RTYSRHMECF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16826
relationship: is_conjugate_acid_of CHEBI:22191
relationship: is_conjugate_base_of CHEBI:15350

[Term]
id: CHEBI:16729
name: formyl dihydrogen phosphate
alt_id: CHEBI:5148
def: "An acyl phosphate 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 [UniProt:]
synonym: "Formyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "CH3O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVISEJUYYBUVNV-ICLDPWEWCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02405 "KEGG COMPOUND"
is_a: CHEBI:16826
relationship: is_conjugate_acid_of CHEBI:14280

[Term]
id: CHEBI:14280
name: formyl phosphate(1-)
def: "An acyl phosphate that has formula CH2O5P." []
synonym: "formyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "formyl phosphate" RELATED [UniProt:]
synonym: "CH2O5P" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)OP(O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/p-1/fCH2O5P/h3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVISEJUYYBUVNV-KTQGEPNECJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:16826
relationship: is_conjugate_base_of CHEBI:16729
relationship: is_conjugate_acid_of CHEBI:24090

[Term]
id: CHEBI:3038
name: benzoyl phosphate
is_a: CHEBI:16826

[Term]
id: CHEBI:22324
name: alkyl phosphate
synonym: "alkyl phosphates" EXACT [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" EXACT [ChEBI:]
synonym: "dialkyl phosphate" EXACT [UniProt:]
is_a: CHEBI:22324

[Term]
id: CHEBI:17941
name: diisopropyl fluorophosphate
alt_id: CHEBI:4598
alt_id: CHEBI:219717
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" EXACT [ChemIDplus:]
synonym: "Isofluorphate" EXACT [ChemIDplus:]
synonym: "Diisopropyl phosphofluoridate" EXACT [ChemIDplus:]
synonym: "Diisopropylphosphorofluoridate" EXACT [ChemIDplus:]
synonym: "Isopropyl phosphorofluoridate" EXACT [ChemIDplus:]
synonym: "Diisopropylfluorophosphate" EXACT [ChemIDplus:]
synonym: "Isoflurophosphate" EXACT [ChemIDplus:]
synonym: "Diisopropyl fluorophosphonate" EXACT [ChemIDplus:]
synonym: "Fluorodiisopropyl phosphate" EXACT [ChemIDplus:]
synonym: "Neoglaucit" EXACT [ChemIDplus:]
synonym: "Isopropyl fluophosphate" EXACT [ChemIDplus:]
synonym: "Diisopropylfluorophosphoric acid ester" EXACT [ChemIDplus:]
synonym: "Diisopropyl phosphorofluoridate" EXACT [ChemIDplus:]
synonym: "O,O'-Diisopropyl phosphoryl fluoride" EXACT [ChemIDplus:]
synonym: "Diisopropyl fluorophosphate" EXACT [KEGG COMPOUND:]
synonym: "Isoflurophate" EXACT [KEGG COMPOUND:]
synonym: "diisopropyl fluorophosphate" EXACT [UniProt:]
synonym: "C6H14FO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OP(F)(=O)OC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUCZHBLJLSDCSD-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:55-91-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00202 "KEGG COMPOUND"
is_a: CHEBI:16648

[Term]
id: CHEBI:38658
name: dicrotopho
def: "A dialkyl phosphate that has formula C8H16NO5P." []
synonym: "(E)-2-Dimethylcarbamoyl-1-methylvinyl dimethyl phosphate" EXACT [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" EXACT [ChemIDplus:]
synonym: "3-(Dimethoxyphosphinyloxy)-N,N-dimethyl-cis-crotonamide" EXACT [ChemIDplus:]
synonym: "Dimethyl (E)-2-dimethyl-carbamoyl-1-methylvinyl phosphate" EXACT [ChemIDplus:]
synonym: "3-Dimethoxyphosphinoyloxy-N,N-dimethylisocrotonamide" EXACT [ChemIDplus:]
synonym: "Bidrin" EXACT [ChemIDplus:]
synonym: "C8H16NO5P" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=O)(OC)O\\C(C)=C\\C(=O)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEENJGZXVHKXNB-VOTSOKGWBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:141-66-2 "CAS Registry Number"
xref: Beilstein:1880084 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:141-66-2 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:16648
is_a: CHEBI:25708
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33289
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38659
name: dimethylvinpho
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" EXACT [ChemIDplus:]
synonym: "Phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)vinyl dimethyl ester" EXACT [ChemIDplus:]
synonym: "C10H10Cl3O4P" RELATED FORMULA [ChemIDplus:]
synonym: "COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10Cl3O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSGNQELHULIMSJ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2274-67-1 "CAS Registry Number"
xref: Beilstein:1998645 "Beilstein Registry Number"
xref: ChemIDplus:2274-67-1 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:33286
is_a: CHEBI:25708
is_a: CHEBI:16648

[Term]
id: CHEBI:38728
name: monocrotopho
def: "A dialkyl phosphate that has formula C7H14NO5P." []
synonym: "Azodrin" EXACT [ChemIDplus:]
synonym: "Dimethyl (E)-3-hydroxy-N-methylcrotonamide" EXACT [ChemIDplus:]
synonym: "Phosphoric acid, dimethyl (E)-1-methyl-3-(methylamino)-3-oxo-1-propenyl ester" EXACT [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" EXACT [ChemIDplus:]
synonym: "C7H14NO5P" RELATED FORMULA [ChemIDplus:]
synonym: "CNC(=O)\\C=C(/C)OP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRTSDMXIXPKRQR-KSBUXIQHDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2331934 "Beilstein Registry Number"
xref: ChemIDplus:6923-22-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:6923-22-4 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:16648
is_a: CHEBI:25708
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:33289
relationship: has_role CHEBI:38623

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Bromex" EXACT BRAND_NAME [ChemIDplus:]
synonym: "O,O-dimethyl O-2,2-dichloro-1,2-dibromoethyl phosphate" EXACT [ChemIDplus:]
synonym: "Ortho-Dibrom" EXACT BRAND_NAME [NIST Chemistry WebBook:]
synonym: "Dibrom" EXACT BRAND_NAME [ChemIDplus:]
synonym: "dimethyl-1,2-dibromo-2,2-dichloroethyl phosphate" EXACT [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" EXACT [ChemIDplus:]
synonym: "C4H7Br2Cl2O4P" RELATED FORMULA [ChEBI:]
synonym: "COP(=O)(OC)OC(Br)C(Cl)(Cl)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUYMVQAILCEWRR-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:300-76-5 "CAS Registry Number"
xref: Patent:US2971882 "Patent"
xref: Patent:GB855157 "Patent"
xref: Beilstein:2049930 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:300-76-5 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:16648
is_a: CHEBI:25708
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:33282
is_a: CHEBI:36683
is_a: CHEBI:37141

[Term]
id: CHEBI:37558
name: aryl dialkyl phosphate
alt_id: CHEBI:13249
alt_id: CHEBI:22642
alt_id: CHEBI:2859
synonym: "aryl dialkyl phosphates" EXACT [ChEBI:]
synonym: "aryl dialkyl phosphate" EXACT [UniProt:]
is_a: CHEBI:16648
is_a: CHEBI:36943

[Term]
id: CHEBI:27827
name: paraoxon
alt_id: CHEBI:130435
alt_id: CHEBI:7924
alt_id: CHEBI:25855
def: "An aryl dialkyl phosphate that has formula C10H14NO6P." []
synonym: "diethyl p-nitrophenyl phosphate" EXACT [ChemIDplus:]
synonym: "p-nitrophenyl diethyl phosphate" EXACT [ChemIDplus:]
synonym: "phosphoric acid diethyl 4-nitrophenyl ester" EXACT [ChemIDplus:]
synonym: "phosphacol" EXACT [ChemIDplus:]
synonym: "diethyl 4-nitrophenyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "diethyl paraoxon" EXACT [UM-BBD:]
synonym: "ethyl paraoxon" EXACT [ChemIDplus:]
synonym: "O,O-diethyl O-p-nitrophenyl phosphate" EXACT [ChemIDplus:]
synonym: "Paraoxon" EXACT [KEGG COMPOUND:]
synonym: "C10H14NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=O)(OCC)Oc1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYMSBXTXOHUIGT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:311-45-5 "CAS Registry Number"
xref: Beilstein:1915526 "Beilstein Registry Number"
xref: Gmelin:51821 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06606 "KEGG COMPOUND"
xref: KEGG COMPOUND:311-45-5 "CAS Registry Number"
xref: ChEBI:c0088 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "diisopropyl hydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphoric acid, bis(1-methylethyl) ester" EXACT [ChemIDplus:]
synonym: "Diisopropyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "diisopropyl phosphate" EXACT [UniProt:]
synonym: "C6H15O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)OP(O)(=O)OC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZPMZMCZAGFKOC-QDQILVOLCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1611-31-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03113 "KEGG COMPOUND"
is_a: CHEBI:16648


[Term]
id: CHEBI:34690
name: dichlorvo
alt_id: CHEBI:378091
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" EXACT [ChemIDplus:]
synonym: "2,2-Dichloroethenyl dimethyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "DDVP" EXACT [ChemIDplus:]
synonym: "Dimethyl 2,2-dichlorovinyl phosphate" EXACT [ChemIDplus:]
synonym: "Phosphoric acid, 2,2-dichlorovinyl dimethyl ester" EXACT [ChemIDplus:]
synonym: "Dimethyl-2,2-dichlorovinyl phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "C4H7Cl2O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(OC)OC=C(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEBRKCOSUFCWJD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1709141 "Beilstein Registry Number"
xref: KEGG COMPOUND:62-73-7 "CAS Registry Number"
xref: ChemIDplus:62-73-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14430 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:62-73-7 "CAS Registry Number"
is_a: CHEBI:37494
is_a: CHEBI:16648
relationship: has_role CHEBI:38462
is_a: CHEBI:25708
relationship: has_role CHEBI:35443
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:33282
is_a: CHEBI:38657

[Term]
id: CHEBI:25381
name: monoalkyl phosphate
synonym: "monoalkyl phosphates" EXACT [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:43440
alt_id: CHEBI:579
alt_id: CHEBI:18975
alt_id: CHEBI:219007
def: "An monoalkyl phosphate compound having an O-3-(indol-3-yl)propyl substituent." []
synonym: "Indolepropanol phosphate" EXACT [ChemIDplus:]
synonym: "3-(1H-indol-3-yl)propyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "INDOLE-3-PROPANOL PHOSPHATE" EXACT [MSDchem:]
synonym: "Indole propanol phosphate" EXACT [KEGG COMPOUND:]
synonym: "1-(Indol-3-yl)propanol 3-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C11H14NO4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCCCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKEZSFZOUIIZFL-KGCNKATMCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:40716-80-1 "CAS Registry Number"
xref: Beilstein:1475591 "Beilstein Registry Number"
xref: MSDchem:IPL "MSDchem"
xref: KEGG COMPOUND:C04229 "KEGG COMPOUND"
is_a: CHEBI:25381
is_a: CHEBI:24828

[Term]
id: CHEBI:18032
name: 4-amino-2-methyl-5-phosphomethylpyrimidine
alt_id: CHEBI:1779
alt_id: CHEBI:11958
alt_id: CHEBI:20309
alt_id: CHEBI:11954
def: "A monoalkyl phosphate that has formula C6H10N3O4P." []
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" EXACT [KEGG COMPOUND:]
synonym: "4-amino-5-phosphomethyl-2-methylpyrimidine" EXACT [ChEBI:]
synonym: "C6H10N3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(COP(O)(O)=O)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10-11H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKYFHKIYHBRTPI-HDVLKGMMCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04556 "KEGG COMPOUND"
is_a: CHEBI:25381
is_a: CHEBI:38338


[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:30638
alt_id: CHEBI:46182
alt_id: CHEBI:20439
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: "PHOSPHORIC ACID MONO-[2-(4-METHYL-THIAZOL-5-YL)-ETHYL] ESTER" EXACT [MSDchem:]
synonym: "4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE" EXACT [MSDchem:]
synonym: "4-methyl-5-(2-phosphonooxyethyl)-thiazole" EXACT [ChEBI:]
synonym: "4-Methyl-5-(2-phosphoethyl)-thiazole" EXACT [KEGG COMPOUND:]
synonym: "4-Methyl-5-(2-phosphono-oxyethyl)-thiazole" EXACT [KEGG COMPOUND:]
synonym: "C6H10NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncsc1CCOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCYMERZCMYJQQO-DEPUQRHOCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:195538 "Beilstein Registry Number"
xref: MSDchem:THQ "MSDchem"
xref: MSDchem:TZP "MSDchem"
xref: KEGG COMPOUND:C04327 "KEGG COMPOUND"
is_a: CHEBI:25381

is_a: CHEBI:38418

[Term]
id: CHEBI:52564
name: 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole
def: "A monoalkyl phosphate that has formula C7H10NO6PS." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQMCQNOVNFNPFJ-HWVAXDMACQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38418
is_a: CHEBI:25381
relationship: has_functional_parent CHEBI:17857


[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:606376
name: 4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)butyl dihydrogen phosphate
alt_id: CHEBI:47505
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:40236
alt_id: CHEBI:45940
is_a: CHEBI:25381
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:43121
name: [(1R,4S,6S)-6-hydroxy-4-(thymin-1-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
relationship: has_functional_parent CHEBI:17821
is_a: CHEBI:25381

[Term]
id: CHEBI:37562
name: trialkyl phosphate
synonym: "trialkyl phosphates" EXACT [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" EXACT [ChemIDplus:]
synonym: "Butyl phosphate" EXACT [ChemIDplus:]
synonym: "Phosphoric acid, tributyl ester" EXACT [ChemIDplus:]
synonym: "Tributyle (phosphate de)" EXACT [ChemIDplus:]
synonym: "Phosphoric acid tri-n-butyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Tributylphosphat" EXACT [ChemIDplus:]
synonym: "Tributylphosphate" EXACT [ChemIDplus:]
synonym: "Tributyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "TBP" EXACT [KEGG COMPOUND:]
synonym: "C12H27O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOP(=O)(OCCCC)OCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=STCOOQWBFONSKY-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1710584 "Beilstein Registry Number"
xref: KEGG COMPOUND:126-73-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14439 "KEGG COMPOUND"
xref: ChemIDplus:126-73-8 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Tri(2-chloroethyl) phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "Tris(beta-chloroethyl) phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "Phosphoric acid, tris(2-chloroethyl)ester" EXACT [ChemIDplus:]
synonym: "tris(2-chloroethyl) phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tris(chloroethyl)phosphate" EXACT [ChemIDplus:]
synonym: "C6H12Cl3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCOP(=O)(OCCCl)OCCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQUQLFOMPYWACS-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:115-96-8 "CAS Registry Number"
xref: KEGG COMPOUND:115-96-8 "CAS Registry Number"
xref: Beilstein:1710938 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14445 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:115-96-8 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "TBEP" EXACT [ChemIDplus:]
synonym: "Tris(butoxyethyl)phosphate" EXACT [KEGG COMPOUND:]
synonym: "Phosphoric acid, tris(2-butoxyethyl) ester" EXACT [ChemIDplus:]
synonym: "tris(2-butoxyethyl) phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tri(2-butoxyethyl) phosphate" EXACT [ChemIDplus:]
synonym: "C18H39O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTLBZVNBAKMVDP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78-51-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14446 "KEGG COMPOUND"
xref: Beilstein:1716010 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:78-51-3 "CAS Registry Number"
xref: KEGG COMPOUND:78-51-3 "CAS Registry Number"
is_a: CHEBI:37562

[Term]
id: CHEBI:46324
name: trimethyl phosphate
def: "A trialkyl phosphate that has formula C3H9O4P." []
synonym: "Trimethoxyphosphine oxide" EXACT [ChemIDplus:]
synonym: "trimethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "O,O,O-Trimethyl phosphate" EXACT [ChemIDplus:]
synonym: "TRIMETHYL PHOSPHATE" EXACT [MSDchem:]
synonym: "Trimethyl orthophosphate" EXACT [ChemIDplus:]
synonym: "TMP" RELATED [ChemIDplus:]
synonym: "TMPA" EXACT [ChemIDplus:]
synonym: "TMPO" EXACT [ChemIDplus:]
synonym: "Phosphoric acid, trimethyl ester" EXACT [ChemIDplus:]
synonym: "C3H9O4P" RELATED FORMULA [ChEBI:]
synonym: "COP(=O)(OC)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVLBCYQITXONBZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1071731 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:512-56-1 "CAS Registry Number"
xref: ChemIDplus:512-56-1 "CAS Registry Number"
xref: MSDchem:TZZ "MSDchem"
xref: Gmelin:49926 "Gmelin Registry Number"
is_a: CHEBI:37562
relationship: has_role CHEBI:24850

[Term]
id: CHEBI:45927
name: triethyl phosphate
def: "A trialkyl phosphate that has formula C6H15O4P." []
synonym: "o-Phosphoric acid triethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "TRIETHYL PHOSPHATE" EXACT [MSDchem:]
synonym: "Triethoxyphosphine oxide" EXACT [ChemIDplus:]
synonym: "Ethyl phosphate" EXACT [ChemIDplus:]
synonym: "Triethylphosphate" EXACT [ChemIDplus:]
synonym: "Tris(ethyl) phosphate" EXACT [ChemIDplus:]
synonym: "triethyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "TEP" EXACT [ChemIDplus:]
synonym: "C6H15O4P" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(OCC)OCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQWPFSLDHJDLRL-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MSDchem:TEN "MSDchem"
xref: NIST Chemistry WebBook:78-40-0 "CAS Registry Number"
xref: ChemIDplus:78-40-0 "CAS Registry Number"
xref: Beilstein:1705772 "Beilstein Registry Number"
is_a: CHEBI:37562

[Term]
id: CHEBI:46731
name: alkyl diphosphate
synonym: "alkyl diphosphates" EXACT [ChEBI:]
is_a: CHEBI:22324

[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: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:537625
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
alt_id: CHEBI:46212
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:20308
alt_id: CHEBI:19684
alt_id: CHEBI:11953
alt_id: CHEBI:11612
alt_id: CHEBI:1194
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" EXACT [UniProt:]
synonym: "2-Methyl-4-amino-5-hydroxymethylpyrimidine diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10-11,13H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGQJQCFEPUVXNK-FUIPVSLYCP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04752 "KEGG COMPOUND"
is_a: CHEBI:38338
is_a: CHEBI:46731


[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:26945
name: thiamine phosphate
synonym: "thiamine phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
relationship: has_functional_parent CHEBI:18385
is_a: CHEBI:37734

[Term]
id: CHEBI:19435
name: 2-acetylthiamine diphosphate
is_a: CHEBI:26945

[Term]
id: CHEBI:18290
name: thiamine(1+) diphosphate chloride
alt_id: CHEBI:26943
def: "A thiamine phosphate that has formula C12H19ClN4O7P2S." []
synonym: "cocarboxylasum" EXACT INN [ChemIDplus:]
synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:]
synonym: "cocarboxilasa" EXACT INN [ChemIDplus:]
synonym: "thiamine diphosphate chloride" EXACT [ChEBI:]
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: "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" EXACT [ChemIDplus:]
synonym: "Coenzymate" EXACT [KEGG DRUG:]
synonym: "cocarboxylase" EXACT INN [ChemIDplus:]
synonym: "3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-diphosphoethyl)-4-methyl-1,3-thiazolium chloride" EXACT [IUBMB:]
synonym: "C12H19ClN4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H19N4O7P2S.Cl/h17-18,20H,13H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXVCLPJQTZXJLH-VKIGQMALCO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01225 "KEGG DRUG"
xref: Beilstein:3875902 "Beilstein Registry Number"
xref: ChemIDplus:154-87-0 "CAS Registry Number"
relationship: has_part CHEBI:9532
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" EXACT [ChemIDplus:]
synonym: "vitamin B1 monophosphate" EXACT [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: "monophosphothiaminum" EXACT INN [ChemIDplus:]
synonym: "monofosfotiamina" EXACT INN [ChemIDplus:]
synonym: "vitamin B1 phosphate" EXACT [ChemIDplus:]
synonym: "thiamine monophosphate chloride" EXACT [ChemIDplus:]
synonym: "monophosphothiamine" EXACT INN [ChemIDplus:]
synonym: "monophosphoric ester of thiamine" EXACT [ChemIDplus:]
synonym: "C12H18ClN4O4PS" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N4O4PS.Cl/h17-18H,13H2;1h/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUGWNSHJDUEHNJ-SZMSNZOZCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1107622 "Gmelin Registry Number"
xref: Beilstein:3844977 "Beilstein Registry Number"
xref: ChemIDplus:532-40-1 "CAS Registry Number"
relationship: has_part CHEBI:9533
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: "thiamine triphosphate" RELATED [UniProt:]
synonym: "C12H19N4O10P3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,20,22H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWLROWZYZPNOFC-OHVCCWHBCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3475-65-8 "CAS Registry Number"
xref: Beilstein:3812917 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:9534
is_a: CHEBI:26945

[Term]
id: CHEBI:978
name: 2-(1-hydroxyethyl)thiamine diphosphate
def: "A thiamine phosphate that has formula C14H23N4O8P2S." []
synonym: "2-Hydroxyethyl-ThPP" EXACT [KEGG COMPOUND:]
synonym: "2-(alpha-Hydroxyethyl)thiamine diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H23N4O8P2S/h20-21,23H,15H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRUVJGASJONMDY-KQBGNTIMCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05125 "KEGG COMPOUND"
is_a: CHEBI:26945


[Term]
id: CHEBI:29141
name: 2-methyl-1-hydroxybutylthiamine diphosphate
def: "A thiamine phosphate 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" EXACT [ChEBI:]
synonym: "2-methyl-1-hydroxybutyl-thiamine diphosphate" EXACT [ChEBI:]
synonym: "2-methyl-1-hydroxybutyl-thiamine pyrophosphate" EXACT [ChEBI:]
synonym: "1-hydroxy-2-methylbutyl-thiamine pyrophosphate" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H29N4O7P2S/h23,25-26H,18H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOEKSHHMFNQKPI-RIPJBVQCCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26945

[Term]
id: CHEBI:45853
name: [(2S)-2-methyl-1-hydroxybutyl]thiamine diphosphate
is_a: CHEBI:29141

[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" EXACT [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" EXACT [ChEBI:]
synonym: "2-methyl-1-hydroxypropyl-thiamine pyrophosphate" EXACT [ChEBI:]
synonym: "1-hydroxy-2-methylpropyl-thiamine pyrophosphate" EXACT [ChEBI:]
synonym: "2-methyl-1-hydroxypropyl-thiamine diphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H27N4O8P2S/h22-23,25H,17H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSYCSHKTIOHFEZ-IOCQIDPBCX" EXACT InChIKey [ChEBI:]
xref: MSDchem:THV "MSDchem"
is_a: CHEBI:26945

[Term]
id: CHEBI:1463
name: 3-carboxy-1-hydroxypropylthiamine diphosphate
def: "A thiamine phosphate that has formula C16H26N4O10P2S." []
synonym: "2-(3-carboxy-1-hydroxypropyl)thiamine diphosphate" EXACT [ChEBI:]
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: "3-Carboxy-1-hydroxypropyl-ThPP" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H25N4O10P2S/h22,24-25,27H,17H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZWUKRGPVMMTMAF-WBZAFCIRCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05381 "KEGG COMPOUND"
is_a: CHEBI:26945

[Term]
id: CHEBI:29143
name: 3-methyl-1-hydroxybutylthiamine diphosphate
def: "A thiamine phosphate 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" EXACT [ChEBI:]
synonym: "1-hydroxy-3-methylbutyl-thiamine diphosphate" EXACT [ChEBI:]
synonym: "3-methyl-1-hydroxybutyl-thiamine diphosphate" EXACT [ChEBI:]
synonym: "3-methyl-1-hydroxybutyl-thiamine pyrophosphate" EXACT [ChEBI:]
synonym: "1-hydroxy-3-methylbutyl-thiamine pyrophosphate" EXACT [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: "C17H29N4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)CC(O)c1sc(CCP(O)(=O)OP(O)(O)=O)c(C)[n+]1Cc1cnc(C)nc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H29N4O7P2S/h23,25-26H,18H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNWPWAAIDUNOEO-RIPJBVQCCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26945

[Term]
id: CHEBI:46359
name: [(1R)-1-hydroxy-3-methylbutyl]thiamine diphosphate
is_a: CHEBI:29143

[Term]
id: CHEBI:29144
name: 4-carboxy-1-hydroxybutylthiamine diphosphate
def: "A thiamine phosphate 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" EXACT [ChEBI:]
synonym: "4-carboxy-1-hydroxybutyl-thiamine diphosphate" EXACT [ChEBI:]
synonym: "4-carboxy-1-hydroxybutyl-thiamine pyrophosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H27N4O9P2S/h23,25,27-28H,18H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMJMACNCPLOAAZ-XSUBRHHTCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26945

[Term]
id: CHEBI:9533
name: thiamine(1+) monophosphate
def: "A thiamine phosphate that has formula C12H18N4O4PS." []
synonym: "thiamine phosphate" RELATED [UniProt:]
synonym: "Thiamine monophosphate" EXACT [KEGG COMPOUND:]
synonym: "Thiamine phosphate" EXACT [KEGG COMPOUND:]
synonym: "TMP" RELATED [KEGG COMPOUND:]
synonym: "Thiamin monophosphate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C12H18N4O4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N4O4PS/h17-18H,13H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZSAJDVWZRBGIF-FBNMNIDPCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:3916670 "Beilstein Registry Number"
xref: Gmelin:1063443 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01081 "KEGG COMPOUND"
xref: KEGG COMPOUND:532-40-1 "CAS Registry Number"
is_a: CHEBI:26945
relationship: is_conjugate_acid_of CHEBI:37574

[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" EXACT [MSDchem:]
synonym: "C12H17N4O4PS" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)([O-])=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZSAJDVWZRBGIF-IHUULYKJCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3917125 "Beilstein Registry Number"
xref: Gmelin:1056035 "Gmelin Registry Number"
xref: MSDchem:TPS "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H16N4O4PS/h13H2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZSAJDVWZRBGIF-KZNXJELMCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7232643 "Beilstein Registry Number"
is_a: CHEBI:26945
relationship: is_conjugate_base_of CHEBI:37574

[Term]
id: CHEBI:9532
name: thiamine(1+) diphosphate
def: "A thiamine phosphate that has formula C12H19N4O7P2S." []
synonym: "ThPP" EXACT [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 [UniProt:]
synonym: "Thiamin diphosphate" EXACT [KEGG COMPOUND:]
synonym: "Thiamine diphosphate" EXACT [KEGG COMPOUND:]
synonym: "TPP" RELATED [KEGG COMPOUND:]
synonym: "Thiamin pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "C12H19N4O7P2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)(O)=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H19N4O7P2S/h17-18,20H,13H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYEKOFBPNLCAJY-NLBKONISCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00068 "KEGG COMPOUND"
xref: KEGG COMPOUND:154-87-0 "CAS Registry Number"
xref: Beilstein:3577792 "Beilstein Registry Number"
is_a: CHEBI:26945
relationship: is_conjugate_acid_of CHEBI:45931


[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" EXACT [MSDchem:]
synonym: "thiamin pyrophosphate" EXACT [ChemIDplus:]
synonym: "thiamine pyrophosphate" RELATED [ChemIDplus:]
synonym: "thiamine diphosphate" RELATED [UniProt:]
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" EXACT [MSDchem:]
synonym: "C12H18N4O7P2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C[n+]2csc(CCOP(O)(=O)OP(O)([O-])=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,20H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYEKOFBPNLCAJY-RAYBCTOLCV" EXACT InChIKey [ChEBI:]
xref: MSDchem:TDP "MSDchem"
xref: Beilstein:4168438 "Beilstein Registry Number"
xref: ChemIDplus:136-09-4 "CAS Registry Number"
xref: MSDchem:TPP "MSDchem"
is_a: CHEBI:26945
relationship: is_conjugate_base_of CHEBI:9532

[Term]
id: CHEBI:9534
name: thiamine(1+) triphosphate
def: "A thiamine phosphate that has formula C12H20N4O10P3S." []
synonym: "Thiamin triphosphate" EXACT [KEGG COMPOUND:]
synonym: "thiamine triphosphate" RELATED [UniProt:]
synonym: "Thiamine triphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H20N4O10P3S/h17-18,20,22H,13H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWLROWZYZPNOFC-WVRMTSMOCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03028 "KEGG COMPOUND"
xref: KEGG COMPOUND:3475-65-8 "CAS Registry Number"
xref: Beilstein:3808304 "Beilstein Registry Number"
is_a: CHEBI:26945
relationship: is_conjugate_acid_of CHEBI:18284


[Term]
id: CHEBI:46000
name: [hydroxy(phenyl)methyl]thiamine diphosphate
is_a: CHEBI:26945

[Term]
id: CHEBI:36942
name: pterin phosphate
synonym: "pterin phosphates" EXACT [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:1007
alt_id: CHEBI:19461
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:11512
alt_id: CHEBI:19465
alt_id: CHEBI:1011
alt_id: CHEBI:11517
def: "A pterin phosphate that has formula C7H11N5O8P2." []
synonym: "2-amino-4-hydroxy-6-pyrophosphoryl-methylpteridine" EXACT [ChemIDplus:]
synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl trihydrogen diphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2-amino-4-hydroxy-7,8-dihydropteridin-6-yl)methyl diphosphate" EXACT [UniProt:]
synonym: "2-Amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine diphosphate" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dihydropterin pyrophosphate" EXACT [KEGG COMPOUND:]
synonym: "C7H11N5O8P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2N=C(CNc2n1)COP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,13-15,17H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCQGJGLSOWZZON-KWYHKZSWCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:8397629 "Beilstein Registry Number"
xref: ChemIDplus:3545-84-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04807 "KEGG COMPOUND"
is_a: CHEBI:36942
is_a: CHEBI:38797


[Term]
id: CHEBI:18372
name: 7,8-dihydroneopterin 3'-triphosphate
alt_id: CHEBI:28069
alt_id: CHEBI:20684
alt_id: CHEBI:12201
alt_id: CHEBI:11509
alt_id: CHEBI:1002
alt_id: CHEBI:19455
def: "A pterin phosphate that has formula C9H16N5O13P3." []
synonym: "6-(L-erythro-1,2-dihydroxy-3-triphosphooxypropyl)-7,8-dihydropterin" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine triphosphate" EXACT [KEGG COMPOUND:]
synonym: "6-(L-erythro-1,2-Dihydroxypropyl 3-triphosphate)-7,8-dihydropterin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,14,18-19,21,23H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGGUVLXVLHAAGT-ULEKIQKLDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04895 "KEGG COMPOUND"
is_a: CHEBI:36942
is_a: CHEBI:25500
is_a: CHEBI:38797
relationship: is_conjugate_acid_of CHEBI:58462

[Term]
id: CHEBI:35203
name: molybdopterins
is_a: CHEBI:36942

[Term]
id: CHEBI:44074
name: molybdopterin
alt_id: CHEBI:44067
alt_id: CHEBI:6969
def: "A molybdopterin that has formula C10H12N5O6PS2." []
synonym: "molybdopterin" EXACT [UniProt:]
synonym: "dtpp" EXACT [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" EXACT [ChEBI:]
synonym: "C10H12N5O6PS2" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15,17-18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPEUEJRPDGMIMY-HGFACWBGDN" EXACT InChIKey [ChEBI:]
xref: MSDchem:MTE "MSDchem"
xref: COMe:MOL000078 "COMe"
xref: KEGG COMPOUND:C05924 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58698
is_a: CHEBI:35203

[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" EXACT [ChEBI:]
synonym: "dtpp-mCDP" EXACT [COMe:]
synonym: "molybdopterin cytosine dinucleotide" EXACT [ChEBI:]
synonym: "PTERIN CYTOSINE DINUCLEOTIDE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24,26,32,34H,20-21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKSPNQYEWZEMMI-GJCSCKJKDJ" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000080 "COMe"
xref: MSDchem:MCN "MSDchem"
is_a: CHEBI:35203

[Term]
id: CHEBI:21275
name: L-cysteinyl molybdopterin
is_a: CHEBI:35203
relationship: has_role CHEBI:25372

[Term]
id: CHEBI:37669
name: methanopterins
is_a: CHEBI:26375
is_a: CHEBI:36942

[Term]
id: CHEBI:37660
name: methanopterin
def: "A methanopterin that has formula C30H41N6O16P." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,39,45,47H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHAHWVAVMXKKOA-AXWLTXDDDM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79484-89-2 "CAS Registry Number"
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:20501
alt_id: CHEBI:12067
alt_id: CHEBI:1988
alt_id: CHEBI:12070
alt_id: CHEBI:12647
def: "A tetrahydromethanopterin that has formula C31H44N6O16P." []
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" EXACT [IUPAC:]
synonym: "5,10-methenyl-5,6,7,8-tetrahydromethanopterin" EXACT [UniProt:]
synonym: "5,10-Methenyl-5,6,7,8-tetrahydromethanopterin" EXACT [KEGG COMPOUND:]
synonym: "5,10-Methenyltetrahydromethanopterin" EXACT [KEGG COMPOUND:]
synonym: "N5,N10-Methenyltetrahydromethanopterin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H44N6O16P/h33,35,40,46,48H,32H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RANKJVUGLXUXOL-PGFIZMQIDT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0349 "UM-BBD compID"
xref: KEGG COMPOUND:C04330 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,35,40,46,48H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBMIGEWJAPFSQI-HXEYYEPQDD" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0350 "UM-BBD compID"
xref: KEGG COMPOUND:C04377 "KEGG COMPOUND"
is_a: CHEBI:26914

[Term]
id: CHEBI:17349
name: 5-methyl-5,6,7,8-tetrahydromethanopterin
alt_id: CHEBI:2092
alt_id: CHEBI:12143
alt_id: CHEBI:20603
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" EXACT [ChemIDplus:]
synonym: "CH3-H4MPT" EXACT [ChemIDplus:]
synonym: "N(5)-Methyltetrahydromethanopterin" EXACT [ChemIDplus:]
synonym: "5-methyltetrahydromethanopterin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34,36,40,46,48H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWBKYDXMQNCIAW-COXGASIODT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26914

[Term]
id: CHEBI:17114
name: N(5)-formyl-5,6,7,8-tetrahydromethanopterin
alt_id: CHEBI:7398
alt_id: CHEBI:21846
alt_id: CHEBI:43134
alt_id: CHEBI:12652
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" EXACT [ChemIDplus:]
synonym: "5-Formyl-5,6,7,8-tetrahydromethanopterin" EXACT [KEGG COMPOUND:]
synonym: "5-Formyl-H4MPT" EXACT [KEGG COMPOUND:]
synonym: "5-formyl-5,6,7,8-tetrahydromethanopterin" EXACT [ChEBI:]
synonym: "N5-formyl-5,6,7,8-tetrahydromethanopterin" EXACT [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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h34,36,41,47,49H,32H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMPHWTMYCVTPKB-CYJFOTOEDL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99451-79-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01274 "KEGG COMPOUND"
xref: KEGG COMPOUND:99451-79-3 "CAS Registry Number"
xref: MSDchem:H4Z "MSDchem"
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" EXACT [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)-" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h33,36,39,45,47H,31H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCBIBGUJSMHIAI-HVAUPKDVDF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:92481-94-2 "CAS Registry Number"
xref: KEGG COMPOUND:92481-94-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01217 "KEGG COMPOUND"
is_a: CHEBI:26914


[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" EXACT [KEGG COMPOUND:]
synonym: "2-amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine phosphate" EXACT [ChEBI:]
synonym: "C9H14N5O7P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,14,18-19H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLSQMGZYOGSOCE-OONXSVMHDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05925 "KEGG COMPOUND"
xref: Beilstein:2313670 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17001
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: "A pterin phosphate that has formula C9H12N5O6P." []
synonym: "7,8-dihydro-D-neopterin 2',3'-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "2-amino-6-{(S)-hydroxy[(4R)-2-hydroxy-2-oxo-1,3,2-dioxaphospholan-4-yl]methyl}-4a,7,8,8a-tetrahydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-dihydro-D-neopterin 2',3'-phosphate" EXACT [ChEBI:]
synonym: "7,8-dihydro-D-neopterin 2',3'-cyclic (dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "C9H12N5O6P" RELATED FORMULA [ChEBI:]
synonym: "NC1=NC2=C(N=C(CN2)[C@H](O)[C@H]3COP(O)(=O)O3)C(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,14,17H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QXDMVWOCXHMTPE-GYIWOJAZDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36942
is_a: CHEBI:25500
is_a: CHEBI:38797
relationship: has_functional_parent CHEBI:17001


[Term]
id: CHEBI:36943
name: aryl phosphate
synonym: "aryl phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:17440
name: 4-nitrophenyl dihydrogen phosphate
alt_id: CHEBI:131554
alt_id: CHEBI:20458
alt_id: CHEBI:12035
alt_id: CHEBI:40049
alt_id: CHEBI:1915
def: "An aryl phosphate that has formula C6H6NO6P." []
synonym: "nitrophenylphosphate" EXACT [ChemIDplus:]
synonym: "phosphoric acid, mono(4-nitrophenyl) ester" EXACT [ChemIDplus:]
synonym: "p-Nitrophenyl dihydrogen phosphate" EXACT [ChemIDplus:]
synonym: "phosphoric acid, mono(p-nitrophenyl) ester" EXACT [ChemIDplus:]
synonym: "4-nitrophenyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-nitrophenyl phosphate" EXACT [UniProt:]
synonym: "4-NITROPHENYL PHOSPHATE" EXACT [MSDchem:]
synonym: "4-Nitrophenyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H6NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)Oc1ccc(cc1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZKIHKMTEMTJQX-PZWAIHAUCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:330-13-2 "CAS Registry Number"
xref: MSDchem:4NP "MSDchem"
xref: KEGG COMPOUND:C03360 "KEGG COMPOUND"
xref: KEGG COMPOUND:330-13-2 "CAS Registry Number"
is_a: CHEBI:36943
relationship: has_functional_parent CHEBI:16836

[Term]
id: CHEBI:37548
name: phenyl phosphate
alt_id: CHEBI:8073
alt_id: CHEBI:131958
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" EXACT [UM-BBD:]
synonym: "monophenylphosphate" EXACT [UM-BBD:]
synonym: "Phenylphosphoric Acid" EXACT [UM-BBD:]
synonym: "Phenylphosphate" EXACT [KEGG COMPOUND:]
synonym: "Phenolic phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H7O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)Oc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMPQUABWPXYYSH-ZKXRSSAFCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:185188 "Gmelin Registry Number"
xref: ChemIDplus:701-64-4 "CAS Registry Number"
xref: Beilstein:1910238 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02734 "KEGG COMPOUND"
xref: KEGG COMPOUND:701-64-4 "CAS Registry Number"
xref: ChEBI:c0130 "UM-BBD compID"
is_a: CHEBI:36943

[Term]
id: CHEBI:3122
name: bis-4-nitrophenyl phosphate
is_a: CHEBI:36943
relationship: has_functional_parent CHEBI:16836

[Term]
id: CHEBI:31855
name: miproxifene phosphate
is_a: CHEBI:36943

[Term]
id: CHEBI:35033
name: triphenyl phosphate
alt_id: CHEBI:615780
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" EXACT [ChEBI:]
synonym: "Triphenoxyphosphine oxide" EXACT [ChemIDplus:]
synonym: "Triphenylphosphate" EXACT [ChemIDplus:]
synonym: "C18H15O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZZNDPSIHUTMOC-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:115-86-6 "CAS Registry Number"
xref: Beilstein:1888236 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:115-86-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14235 "KEGG COMPOUND"
xref: KEGG COMPOUND:115-86-6 "CAS Registry Number"
is_a: CHEBI:36943

[Term]
id: CHEBI:37917
name: 3-O-methylfluorescein 6-phosphate
def: "An aryl phosphate that has formula C21H15O8P." []
synonym: "3-O-methylfluorescein phosphate" EXACT [ChEBI:]
synonym: "6'-methoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-3'-yl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "OMFP" EXACT [ChEBI:]
synonym: "3-OMFP" EXACT [ChEBI:]
synonym: "mFP" EXACT [ChEBI:]
synonym: "C21H15O8P" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2c(Oc3cc(OP(O)(O)=O)ccc3C22OC(=O)c3ccccc23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWBZNOKUBXSLRE-DVIAZDKACG" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:31624
is_a: CHEBI:36943

[Term]
id: CHEBI:36944
name: steroid phosphate
synonym: "steroid phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:36948
name: oxoalkyl phosphate
synonym: "oxoalkyl phosphates" EXACT [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:11736
alt_id: CHEBI:1437
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" EXACT [UniProt:]
synonym: "3-(Imidazol-4-yl)-2-oxopropyl phosphate" EXACT [KEGG COMPOUND:]
synonym: "Imidazole-acetol phosphate" EXACT [KEGG COMPOUND:]
synonym: "C6H9N2O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OCC(=O)Cc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCFFMSOLUMRAMD-PWGQLVACCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01267 "KEGG COMPOUND"
is_a: CHEBI:36948

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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIQNVODXENYOFK-ZDKSUBDRCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11638 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIEMFVNCENFBSD-XMBMESGPCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15651 "KEGG COMPOUND"
is_a: CHEBI:36949
is_a: CHEBI:36948
is_a: CHEBI:22327
relationship: is_tautomer_of CHEBI:50604


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKYHYXLCTGGOLM-ZKXRSSAFCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15556 "KEGG COMPOUND"
xref: Beilstein:5929311 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(S)-3-hydroxy-4-(phosphonooxy)-2-butanone" EXACT [ChemIDplus:]
synonym: "(3S)-3-hydroxy-4-(phosphonooxy)butan-2-one" EXACT [IUPAC:]
synonym: "(2S)-2-hydroxy-3-oxobutyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-Dihydroxy-2-butanone-4-phosphate" EXACT [ChemIDplus:]
synonym: "L-3,4-dihydroxybutan-2-one 4-phosphate" EXACT [IUBMB:]
synonym: "C4H9O6P" RELATED FORMULA [ChemIDplus:]
synonym: "CC(=O)[C@@H](O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/t4-/m0/s1/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKYHYXLCTGGOLM-LVPQXUFADC" EXACT InChIKey [ChEBI:]
xref: Beilstein:8764138 "Beilstein Registry Number"
xref: ChemIDplus:130971-02-7 "CAS Registry Number"
is_a: CHEBI:50606


[Term]
id: CHEBI:36949
name: hydroxyalkyl phosphate
synonym: "hydroxyalkyl phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:18025
name: 2-hydroxypropyl dihydrogen phosphate
alt_id: CHEBI:14900
alt_id: CHEBI:8470
alt_id: CHEBI:26283
def: "A hydroxyalkyl phosphate that has formula C3H9O5P." []
synonym: "1,2-propanediol, 1-phosphate" EXACT [ChemIDplus:]
synonym: "2-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "propane-1,2-diol 1-phosphate" EXACT [UniProt:]
synonym: "Propane-1,2-diol 1-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C3H9O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)COP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDKDLYHHQBVFJL-JYEHRPOACK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10602-14-9 "CAS Registry Number"
xref: Beilstein:1705123 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03894 "KEGG COMPOUND"
is_a: CHEBI:36949
relationship: has_functional_parent CHEBI:16997


[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" EXACT [MSDchem:]
synonym: "3-hydroxypropyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxypropane-1-phosphate" EXACT [ChemIDplus:]
synonym: "1,3-propanediol, mono(dihydrogen phosphate)" EXACT [ChemIDplus:]
synonym: "C3H9O5P" RELATED FORMULA [ChEBI:]
synonym: "OCCCOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYCSHFLKPSMPGO-JYEHRPOACT" EXACT InChIKey [ChEBI:]
xref: MSDchem:PDI "MSDchem"
xref: ChemIDplus:13507-42-1 "CAS Registry Number"
xref: Beilstein:1705126 "Beilstein Registry Number"
is_a: CHEBI:36949

[Term]
id: CHEBI:36952
name: carboxyalkyl phosphate
synonym: "carboxyalkyl phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:8146
name: 2-hydroxy-3-phosphonooxybut-3-enoic acid
is_a: CHEBI:36952

[Term]
id: CHEBI:36970
name: vitamin B6 phosphate
synonym: "vitamin B-6 phosphates" EXACT [JCBN:]
synonym: "vitamin B6 phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
relationship: has_functional_parent CHEBI:27306
is_a: CHEBI:37734
relationship: has_role CHEBI:23357

[Term]
id: CHEBI:18335
name: pyridoxamine 5'-phosphate
alt_id: CHEBI:26427
alt_id: CHEBI:45037
alt_id: CHEBI:8670
alt_id: CHEBI:14980
alt_id: CHEBI:14979
def: "A vitamin B6 phosphate that has formula C8H13N2O5P." []
synonym: "pyridoxamine 5'-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE" EXACT [MSDchem:]
synonym: "Pyridoxamine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxamine phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxamine 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C8H13N2O5P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(COP(O)(O)=O)c(CN)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMJGSOSNSPKHNH-BAINRFMOCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:233653 "Beilstein Registry Number"
xref: COMe:MOL000123 "COMe"
xref: ChemIDplus:529-96-4 "CAS Registry Number"
xref: MSDchem:PMP "MSDchem"
xref: KEGG COMPOUND:C00647 "KEGG COMPOUND"
xref: KEGG COMPOUND:529-96-4 "CAS Registry Number"
is_a: CHEBI:36970
relationship: has_functional_parent CHEBI:16410
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" EXACT [ChemIDplus:]
synonym: "[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridoxol 5-phosphate" EXACT [ChemIDplus:]
synonym: "pyridoxine 5'-(dihydrogen phosphate)" EXACT [ChEBI:]
synonym: "PYRIDOXINE-5'-PHOSPHATE" EXACT [MSDchem:]
synonym: "Pyridoxine 5-phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxine phosphate" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxine 5'-phosphate" EXACT [KEGG COMPOUND:]
synonym: "C8H12NO6P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(COP(O)(O)=O)c(CO)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHOMFKWHIQZTHY-BAINRFMOCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:233737 "Beilstein Registry Number"
xref: MSDchem:PXP "MSDchem"
xref: KEGG COMPOUND:C00627 "KEGG COMPOUND"
xref: KEGG COMPOUND:447-05-2 "CAS Registry Number"
is_a: CHEBI:36970
relationship: has_functional_parent CHEBI:16709
relationship: is_conjugate_acid_of CHEBI:58589

[Term]
id: CHEBI:37412
name: phosphoshikimic acid
synonym: "phosphoshikimic acids" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37466
name: O-phosphocorrinoid
synonym: "O-phosphocorrinoids" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37481
name: amidoalkyl phosphate
synonym: "amidoalkyl phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37494
name: alkenyl phosphate
synonym: "alkenyl phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37506
name: alkaloid phosphate
synonym: "alkaloid phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:37694
name: O-phospho peptide
synonym: "O-phospho peptides" EXACT [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37734

[Term]
id: CHEBI:37773
name: organic phosphoramidate
synonym: "organic phosphoramidates" EXACT [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:38598
name: chlorfenvinfo
def: "An organophosphate insecticide that has formula C12H14Cl3O4P." []
synonym: "phosphoric acid, 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl ester" EXACT [ChemIDplus:]
synonym: "diethyl 1-(2,4-dichlorophenyl)-2-chlorovinyl phosphate" EXACT [ChemIDplus:]
synonym: "2-chloro-1-(2,4-dichlorophenyl)vinyl diethyl phosphate" EXACT [ChemIDplus:]
synonym: "chlorfenvinphos" EXACT [ChemIDplus:]
synonym: "2,4-dichloro-alpha-(chloromethylene)benzyl diethyl phosphate" EXACT [NIST Chemistry WebBook:]
synonym: "beta-2-chloro-1-(2',4'-dichlorophenyl) vinyl diethylphosphate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSAVDKDHPDSCTO-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:470-90-6 "CAS Registry Number"
xref: Beilstein:2338385 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:470-90-6 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:25703
is_a: CHEBI:25708
relationship: has_role CHEBI:37733
is_a: CHEBI:25705
is_a: CHEBI:38657
relationship: has_role CHEBI:33286

[Term]
id: CHEBI:38861
name: dialkyl aryl phosphate
synonym: "dialkyl aryl phosphate" EXACT [ChEBI:]
synonym: "dialkyl aryl phosphates" EXACT [ChEBI:]
is_a: CHEBI:25703

[Term]
id: CHEBI:38858
name: propapho
def: "A dialkyl aryl phosphate that has formula C13H21O4PS." []
synonym: "4-(methylsulfanyl)phenyl dipropyl phosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Methylthiophenyl dipropyl phosphate" EXACT [ChemIDplus:]
synonym: "C13H21O4PS" RELATED FORMULA [ChemIDplus:]
synonym: "CCCOP(=O)(OCCC)Oc1ccc(SC)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWYIUEFFPNVCMW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7292-16-2 "CAS Registry Number"
xref: Beilstein:2990614 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:25708
is_a: CHEBI:38861
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:38862

[Term]
id: CHEBI:53359
name: poly(ethyl ethoxyethylene phosphate)
def: "A polymer composed of repeating ethyl (2-hydroxyethyl) phosphonate units." []
synonym: "polyethylethylenephosphate" EXACT [SUBMITTER:]
synonym: "poly(ethylethylene phosphate)" EXACT [SUBMITTER:]
synonym: "poly[(ethoxyphosphoryl)oxyethyleneoxy]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(ethylethylenephosphate)" EXACT [SUBMITTER:]
synonym: "polyethylethylene phosphate" EXACT [SUBMITTER:]
synonym: "polyethyl ethylene phosphate" EXACT [SUBMITTER:]
synonym: "PEEP" EXACT [SUBMITTER:]
synonym: "(C4H9O4P)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:25703
is_a: CHEBI:37997

[Term]
id: CHEBI:37592
name: organic phosphonate
alt_id: CHEBI:25709
alt_id: CHEBI:37591
synonym: "organic phosphonates" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "O-ethyl O-(4-nitrophenyl) phenylphosphonothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl p-nitrophenyl benzenethionophosphonate" EXACT [ChemIDplus:]
synonym: "O-ethyl phenylphosphonothioic acid O-(4-nitrophenyl) ester" EXACT [ChemIDplus:]
synonym: "O-ethyl O-p-nitrophenyl phenylphosphonothioate" EXACT [KEGG COMPOUND:]
synonym: "O-ethyl O-(p-nitrophenyl) phenylphosphonothioate" EXACT [ChemIDplus:]
synonym: "EPN" EXACT [KEGG COMPOUND:]
synonym: "C14H14NO4PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOP(=S)(Oc1ccc(cc1)N(=O)=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIGRXSNSLVJMEA-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2542580 "Beilstein Registry Number"
xref: KEGG COMPOUND:2104-64-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14434 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:2104-64-5 "CAS Registry Number"
xref: ChemIDplus:2104-64-5 "CAS Registry Number"
is_a: CHEBI:37592
is_a: CHEBI:37735
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
is_a: CHEBI:25715

[Term]
id: CHEBI:10586
name: 3-carboxyphenyl phenylacetamidomethylphosphonate
def: "An organic 3-carboxyphenyl phosphonate monoester." []
synonym: "m-Carboxyphenyl phenylacetamidomethylphosphonate" EXACT [KEGG COMPOUND:]
synonym: "m-Cppamp" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,19,21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQNMYMXNEUQFAJ-KVDFDCKECZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:125319-03-1 "CAS Registry Number"
xref: KEGG COMPOUND:C04684 "KEGG COMPOUND"
is_a: CHEBI:37735
is_a: CHEBI:37592
relationship: has_role CHEBI:35625

[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" EXACT [IUPAC:]
synonym: "Nemathorin" EXACT [ChemIDplus:]
synonym: "(RS)-S-sec-butyl-O-ethyl-2-oxo-1,3-thiazolidin-3-ylphosphonothioate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUFVKSUJRWYZQP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:98886-44-3 "CAS Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:25491
is_a: CHEBI:37735
is_a: CHEBI:37592
is_a: CHEBI:25715

[Term]
id: CHEBI:6908
name: trichlorfon
alt_id: CHEBI:377372
def: "A phosphonic ester that has formula C4H8Cl3O4P." []
synonym: "1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester" EXACT [ChemIDplus:]
synonym: "Methyl chlorophos" EXACT [ChemIDplus:]
synonym: "Trichlorfon" EXACT [KEGG COMPOUND:]
synonym: "Chlorophos" EXACT [ChemIDplus:]
synonym: "dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-Trichlorfon" EXACT [ChemIDplus:]
synonym: "Metrifonate" EXACT [KEGG COMPOUND:]
synonym: "C4H8Cl3O4P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COP(=O)(OC)C(O)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFACJZMKEDPNKN-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:52-68-6 "CAS Registry Number"
xref: Beilstein:1709434 "Beilstein Registry Number"
xref: ChemIDplus:52-68-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07971 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:52-68-6 "CAS Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:37592
is_a: CHEBI:37735
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:35443
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
relationship: is_enantiomer_of CHEBI:45634

[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
relationship: is_enantiomer_of CHEBI:45407

[Term]
id: CHEBI:17056
name: 1-carboxyvinyl carboxyphosphonate
alt_id: CHEBI:11252
alt_id: CHEBI:617
alt_id: CHEBI:19033
def: "A phosphonic ester that has formula C4H5O7P." []
synonym: "1-carboxyethenyl carboxyphosphonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-carboxyvinyl carboxyphosphonate" EXACT [UniProt:]
synonym: "Carboxyphosphonoenolpyruvate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/f/h5,7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPUFGTSGSICQBX-WCJAAGLVCI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06367 "KEGG COMPOUND"
is_a: CHEBI:37592
is_a: CHEBI:37735


[Term]
id: CHEBI:19470
name: 2-aminoethylphosphonate
is_a: CHEBI:37592
is_a: CHEBI:37735

[Term]
id: CHEBI:39093
name: organophosphorus pesticide
synonym: "organophosphorus pesticides" EXACT [ChEBI:]
is_a: CHEBI:25710
relationship: has_role CHEBI:25944

[Term]
id: CHEBI:25711
name: organophosphorus insecticide
synonym: "organophosphorus insecticides" EXACT [ChEBI:]
relationship: has_role CHEBI:24852
is_a: CHEBI:39093

[Term]
id: CHEBI:25708
name: organophosphate insecticide
synonym: "organophosphate insecticides" EXACT [ChEBI:]
is_a: CHEBI:25711

[Term]
id: CHEBI:38680
name: fenamipho
def: "An organophosphate nematicide that has formula C13H22NO3PS." []
synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl (1-methylethyl)amidophosphate" EXACT [IUPAC:]
synonym: "isopropylamino-O-ethyl-(4-methylmercapto-3-methylphenyl)phosphate" EXACT [ChemIDplus:]
synonym: "ethyl 3-methyl-4-(methylsulfanyl)phenyl N-(propan-2-yl)phosphoramidate" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate" EXACT [ChemIDplus:]
synonym: "Nemacur" EXACT [NIST Chemistry WebBook:]
synonym: "ethyl 3-methyl-4-(methylthio)phenyl isopropylphosphoramidate" EXACT [ChemIDplus:]
synonym: "phenamiphos" EXACT [ChemIDplus:]
synonym: "methaphenamiphos" EXACT [ChemIDplus:]
synonym: "C13H22NO3PS" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCJPOPBZHLUFHF-YHMJCDSICX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:22224-92-6 "CAS Registry Number"
xref: ChemIDplus:22224-92-6 "CAS Registry Number"
xref: Beilstein:4752893 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
is_a: CHEBI:27577
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:22153
relationship: has_functional_parent CHEBI:38681
is_a: CHEBI:25708
is_a: CHEBI:39094

[Term]
id: CHEBI:25715
name: organothiophosphate insecticide
synonym: "organothiophosphate insecticides" EXACT [ChEBI:]
synonym: "organophosphorothioate insecticide" EXACT [ChEBI:]
is_a: CHEBI:25711

[Term]
id: CHEBI:28055
name: Aminoparathion
alt_id: CHEBI:22518
alt_id: CHEBI:2657
is_a: CHEBI:25715

[Term]
id: CHEBI:39092
name: organophosphorus nematicide
synonym: "organophosphorus nematicides" EXACT [ChEBI:]
is_a: CHEBI:39093
relationship: has_role CHEBI:25491

[Term]
id: CHEBI:39094
name: organophosphate nematicide
synonym: "organophosphate nematicides" EXACT [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" EXACT [ChEBI:]
synonym: "organic heterocycle" EXACT [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" EXACT [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" EXACT [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 2-vinylaziridine that has formula C4H7N." []
synonym: "2-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C=CC1CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQRSDAJKJORZLJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1098473 "Beilstein Registry Number"
is_a: CHEBI:51319
is_a: CHEBI:51322

[Term]
id: CHEBI:51317
name: 1-vinylaziridine
def: "A 1-vinylaziridine that has formula C4H7N." []
synonym: "1-ethenylaziridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C=CN1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZNJDNKFUXILTJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:6473885 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:24780
name: imidazoles
def: "Five-membered organic heterocycle containing two nitrogen atoms at positions 1 and 3; or any of its derivatives." []
is_a: CHEBI:23677

[Term]
id: CHEBI:20432
name: imidazolone
synonym: "imidazolones" EXACT [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" EXACT [ChEBI:]
synonym: "4-imidazoleacetate" EXACT [ChEBI:]
synonym: "Imidazolone acetate" EXACT [KEGG COMPOUND:]
synonym: "4-Imidazolone-5-acetate" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC1NC=NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)/f/h6,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSZJBFGOEAJYFT-HJYFZBQUCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05133 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "C3H4N2O" RELATED FORMULA [ChEBI:]
synonym: "O=C1NC=CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AICIYIDUYNFPRY-NUMVZRSTCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5918-93-4 "CAS Registry Number"
xref: Beilstein:105774 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAAMSDWKXXPUJR-JLSKMEETCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4954911 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "Imidazolone" EXACT [KEGG COMPOUND:]
synonym: "3,5-dihydro-4H-imidazol-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidazol-4-one" EXACT [UniProt:]
synonym: "4-Imidazolone" EXACT [KEGG COMPOUND:]
synonym: "C3H4N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CN=CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAAMSDWKXXPUJR-JSWHHWTPCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:105893 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06195 "KEGG COMPOUND"
is_a: CHEBI:24781

[Term]
id: CHEBI:22512
name: aminoimidazole
synonym: "aminoimidazoles" EXACT [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 [UniProt:]
synonym: "4-Aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "5-Aminoimidazole" EXACT [KEGG COMPOUND:]
synonym: "C3H5N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRZMXADUXZADTF-JSWHHWTPCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05239 "KEGG COMPOUND"
xref: KEGG COMPOUND:4919-03-3 "CAS Registry Number"
is_a: CHEBI:22512

[Term]
id: CHEBI:28182
name: imidazole-4-methanol
alt_id: CHEBI:24778
alt_id: CHEBI:5876
synonym: "1H-imidazol-4-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-Imidazole-4-methanol" EXACT [ChemIDplus:]
synonym: "4-(Hydroxymethyl)imidazole" EXACT [ChemIDplus:]
synonym: "Imidazole-4-methanol" EXACT [KEGG COMPOUND:]
synonym: "OCc1c[nH]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDYTUZCWBJRHKK-JSWHHWTPCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:822-55-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05562 "KEGG COMPOUND"
is_a: CHEBI:15734
is_a: CHEBI:24780

[Term]
id: CHEBI:28502
name: tolazoline
alt_id: CHEBI:9614
alt_id: CHEBI:143448
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" EXACT [ChemIDplus:]
synonym: "2-Benzyl-2-imidazoline" EXACT [ChemIDplus:]
synonym: "2-Benzyl-4,5-imidazoline" EXACT [ChemIDplus:]
synonym: "4,5-Dihydro-2-(phenylmethyl)-1H-imidazole" EXACT [KEGG COMPOUND:]
synonym: "Tolazoline" EXACT [KEGG COMPOUND:]
synonym: "C10H12N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN=C(Cc2ccccc2)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIVZKJJQOZQXQB-WXRBYKJCCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:128757 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:59-98-3 "CAS Registry Number"
xref: ChemIDplus:59-98-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07147 "KEGG COMPOUND"
xref: KEGG COMPOUND:59-98-3 "CAS Registry Number"
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:35620
is_a: CHEBI:24780

[Term]
id: CHEBI:3764
name: clotrimazole
alt_id: CHEBI:113494
def: "An imidazole that has formula C22H17ClN2." []
synonym: "1-(alpha-(2-Chlorophenyl)benzhydryl)imidazole" EXACT [NIST Chemistry WebBook:]
synonym: "Mycelex (TN)" EXACT [KEGG DRUG:]
synonym: "1-(o-Chlorotrityl)imidazole" EXACT [ChemIDplus:]
synonym: "Lotrimin (TN)" EXACT [KEGG DRUG:]
synonym: "Clotrimazole" EXACT [KEGG COMPOUND:]
synonym: "1-(o-Chloro-alpha,alpha-diphenylbenzyl)imidazole" EXACT [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" EXACT [ChemIDplus:]
synonym: "C22H17ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNFPBHJOKIVQEB-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23593-75-1 "CAS Registry Number"
xref: KEGG COMPOUND:23593-75-1 "CAS Registry Number"
xref: Beilstein:622318 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06922 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:23593-75-1 "CAS Registry Number"
relationship: has_role CHEBI:24127
is_a: CHEBI:24780
is_a: CHEBI:36683

[Term]
id: CHEBI:4754
name: econazole
alt_id: CHEBI:152874
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" EXACT [ChemIDplus:]
synonym: "(+-)-Econazole" EXACT [ChemIDplus:]
synonym: "C18H15Cl3N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEZWWPYKPKIXLL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08068 "KEGG COMPOUND"
xref: KEGG COMPOUND:27220-47-9 "CAS Registry Number"
xref: ChemIDplus:27220-47-9 "CAS Registry Number"
relationship: has_role CHEBI:35718
is_a: CHEBI:24780
is_a: CHEBI:25698
is_a: CHEBI:36683

[Term]
id: CHEBI:6923
name: miconazole
alt_id: CHEBI:239185
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" EXACT [ChemIDplus:]
synonym: "Monistat IV (TN)" EXACT [KEGG DRUG:]
synonym: "Miconazole" EXACT [KEGG DRUG:]
synonym: "Daktarin IV" EXACT [ChemIDplus:]
synonym: "1-[2-(2,4-Dichloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-imidazole" EXACT [ChEMBL:]
synonym: "C18H14Cl4N2O" RELATED FORMULA [KEGG DRUG:]
synonym: "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYBLEWFAAKGYCD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00416 "KEGG DRUG"
xref: KEGG DRUG:22916-47-8 "CAS Registry Number"
xref: ChemIDplus:22916-47-8 "CAS Registry Number"
relationship: has_role CHEBI:35718
is_a: CHEBI:24780
is_a: CHEBI:25698
is_a: CHEBI:36683

[Term]
id: CHEBI:38308
name: N-acylimidazole
synonym: "N-acylimidazoles" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-(1H-imidazol-1-yl)propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Propionylimidazole" EXACT [ChemIDplus:]
synonym: "1-(1-Oxopropyl)-1H-imidazole" EXACT [ChemIDplus:]
synonym: "N-Propanoylimidazole" EXACT [KEGG COMPOUND:]
synonym: "N-Propionylimidazole" EXACT [KEGG COMPOUND:]
synonym: "C6H8N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(=O)n1ccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2O/c1-2-6(9)8-4-3-7-5-8/h3-5H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDBUORNHWAZSNU-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:112458 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4122-52-5 "CAS Registry Number"
xref: ChemIDplus:4122-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:4122-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03007 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1-acetyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylimidazole" EXACT [NIST Chemistry WebBook:]
synonym: "N-Acetylimidazole" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)n1ccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIHYIVKEECZGOU-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2466-76-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02560 "KEGG COMPOUND"
xref: KEGG COMPOUND:2466-76-4 "CAS Registry Number"
is_a: CHEBI:38308

[Term]
id: CHEBI:2948
name: azathioprine
def: "A thiopurine that has formula C9H7N7O2S." []
synonym: "Imuran (TN)" EXACT [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" EXACT [ChemIDplus:]
synonym: "6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine" EXACT [ChemIDplus:]
synonym: "C9H7N7O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMEKQMALGUDUQG-KZFATGLACK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:446-86-6 "CAS Registry Number"
xref: KEGG DRUG:446-86-6 "CAS Registry Number"
xref: KEGG DRUG:D00238 "KEGG DRUG"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35221
is_a: CHEBI:35666
is_a: CHEBI:35716
is_a: CHEBI:24780

[Term]
id: CHEBI:46901
name: N-arylimidazole
synonym: "N-arylimidazoles" EXACT [ChEBI:]
is_a: CHEBI:24780

[Term]
id: CHEBI:486677
name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]-6-methylpyrimidine
alt_id: CHEBI:39831
is_a: CHEBI:38298
is_a: CHEBI:46901
is_a: CHEBI:48535

[Term]
id: CHEBI:486676
name: 4-(1,3-benzodioxol-5-yloxy)-2-[4-(1H-imidazol-1-yl)phenoxy]pyrimidine
alt_id: CHEBI:39902
is_a: CHEBI:46901
is_a: CHEBI:38298
is_a: CHEBI:48535

[Term]
id: CHEBI:387390
name: (1-methyl-1H-imidazol-2-yl)(3-methyl-4-\{3-[(pyridin-3-ylmethyl)amino]propoxy\}-1-benzofuran-2-yl)methanone
alt_id: CHEBI:45254
is_a: CHEBI:38830
is_a: CHEBI:38198
is_a: CHEBI:24780

[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
alt_id: CHEBI:221477
def: "An imidazole that has formula C13H16N2." []
synonym: "medetomidine" RELATED INN [ChemIDplus:]
synonym: "medetomidinum" EXACT INN [ChemIDplus:]
synonym: "4-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "medetomidina" EXACT INN [ChemIDplus:]
synonym: "(+-)-4-(alpha,2,3-trimethylbenzyl)imidazole" EXACT [ChEBI:]
synonym: "C13H16N2" RELATED FORMULA [ChEBI:]
synonym: "CC(c1c[nH]cn1)c1cccc(C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUHVIMMYOGQXCV-YHMJCDSICE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86347-14-0 "CAS Registry Number"
xref: Patent:US4544664 "Patent"
xref: Beilstein:4865231 "Beilstein Registry Number"
xref: Patent:GB2101114 "Patent"
is_a: CHEBI:24780

[Term]
id: CHEBI:4466
name: dexmedetomidine
alt_id: CHEBI:144905
def: "A medetomidine that has formula C13H16N2." []
synonym: "dexmedetomidinum" EXACT INN [ChemIDplus:]
synonym: "dexmedetomidina" EXACT INN [ChemIDplus:]
synonym: "Dexmedetomidine" EXACT [KEGG COMPOUND:]
synonym: "dexmedetomidine" RELATED INN [ChemIDplus:]
synonym: "4-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-4-((S)-alpha,2,3-trimethylbenzyl)imidazole" EXACT [ChemIDplus:]
synonym: "MPV 1440" EXACT [IUPHAR:]
synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](c1c[nH]cn1)c1cccc(C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUHVIMMYOGQXCV-IOOGYFCEDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5906875 "Beilstein Registry Number"
xref: Patent:US4910214 "Patent"
xref: DrugBank:DB00633 "DrugBank"
xref: KEGG COMPOUND:C07450 "KEGG COMPOUND"
xref: ChemIDplus:113775-47-6 "CAS Registry Number"
xref: KEGG COMPOUND:113775-47-6 "CAS Registry Number"
xref: Patent:GB2206880 "Patent"
xref: KEGG DRUG:D00514 "KEGG DRUG"
relationship: has_role CHEBI:35569
is_a: CHEBI:48552
relationship: is_enantiomer_of CHEBI:48555

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUHVIMMYOGQXCV-JRSOHDAHDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5906876 "Beilstein Registry Number"
is_a: CHEBI:48552
relationship: is_enantiomer_of CHEBI:4466

[Term]
id: CHEBI:48587
name: piperidinylimidazole
synonym: "piperidinylimidazoles" EXACT [ChEBI:]
is_a: CHEBI:48585
is_a: CHEBI:24780

[Term]
id: CHEBI:519197
name: N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
alt_id: CHEBI:47188
is_a: CHEBI:38338
is_a: CHEBI:36683
is_a: CHEBI:48587

[Term]
id: CHEBI:509318
name: N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-piperidin-4-yl-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine
alt_id: CHEBI:47175
is_a: CHEBI:36683
is_a: CHEBI:38338
is_a: CHEBI:48587

[Term]
id: CHEBI:209543
name: 4-\{1-methyl-2-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl\}-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
alt_id: CHEBI:39490
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:48587
is_a: CHEBI:48588

[Term]
id: CHEBI:113629
name: 4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine
alt_id: CHEBI:45508
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: "(S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEXMLHKQVUFYME-LWHGYYHODL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24780
relationship: is_conjugate_acid_of CHEBI:57255

[Term]
id: CHEBI:46557
name: zoledronic acid
alt_id: CHEBI:183838
def: "An imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position." []
synonym: "zoledronic acid" RELATED INN [ChemIDplus:]
synonym: "(1-hydroxy-2-imidazol-1-ylethylidene)diphosphonic acid" EXACT [ChemIDplus:]
synonym: "Reclast" EXACT BRAND_NAME [DrugBank:]
synonym: "(1-hydroxy-2-(1H-imidazol-1-yl)ethylidene)bisphosphonic acid" EXACT [ChemIDplus:]
synonym: "ZOLEDRONIC ACID" EXACT [MSDchem:]
synonym: "[1-hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ZOL" EXACT [DrugBank:]
synonym: "C5H10N2O7P2" RELATED FORMULA [ChEBI:]
synonym: "OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRASPMIURGNCCH-BZMATWFHCG" EXACT InChIKey [ChEBI:]
xref: Patent:US4939130 "Patent"
xref: Gmelin:2609374 "Gmelin Registry Number"
xref: KEGG DRUG:D08689 "KEGG DRUG"
xref: DrugBank:DB00399 "DrugBank"
xref: Beilstein:9205049 "Beilstein Registry Number"
xref: MSDchem:ZOL "MSDchem"
xref: KEGG DRUG:118072-93-8 "CAS Registry Number"
xref: DrugBank:118072-93-8 "CAS Registry Number"
xref: ChemIDplus:118072-93-8 "CAS Registry Number"
is_a: CHEBI:24780
is_a: CHEBI:26069
relationship: has_role CHEBI:50646

[Term]
id: CHEBI:6909
name: metronidazole
alt_id: CHEBI:127912
def: "An imidazole that has formula C6H9N3O3." []
synonym: "Elyzol" RELATED BRAND_NAME [DrugBank:]
synonym: "1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole" EXACT [NIST Chemistry WebBook:]
synonym: "metronidazole" RELATED INN [KEGG DRUG:]
synonym: "2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Klont" EXACT BRAND_NAME [DrugBank:]
synonym: "Trichex" EXACT BRAND_NAME [DrugBank:]
synonym: "Flagyl" RELATED BRAND_NAME [DrugBank:]
synonym: "Metrogel" EXACT BRAND_NAME [DrugBank:]
synonym: "Nidagel" EXACT BRAND_NAME [DrugBank:]
synonym: "Noritate" EXACT BRAND_NAME [DrugBank:]
synonym: "Fossyol" EXACT BRAND_NAME [DrugBank:]
synonym: "Klion" EXACT BRAND_NAME [DrugBank:]
synonym: "Novonidazol" EXACT BRAND_NAME [DrugBank:]
synonym: "Arilin" EXACT BRAND_NAME [DrugBank:]
synonym: "Clont" EXACT BRAND_NAME [DrugBank:]
synonym: "Metrocream" EXACT BRAND_NAME [DrugBank:]
synonym: "Metrogel-Vaginal" EXACT BRAND_NAME [DrugBank:]
synonym: "Zadstat" EXACT BRAND_NAME [DrugBank:]
synonym: "Entizol" EXACT BRAND_NAME [DrugBank:]
synonym: "Nalox" EXACT BRAND_NAME [DrugBank:]
synonym: "Protostat" EXACT BRAND_NAME [DrugBank:]
synonym: "Trichopol" EXACT BRAND_NAME [DrugBank:]
synonym: "Trikacide" EXACT BRAND_NAME [DrugBank:]
synonym: "Efloran" EXACT BRAND_NAME [DrugBank:]
synonym: "Tricowas B" EXACT BRAND_NAME [DrugBank:]
synonym: "Trikozol" EXACT BRAND_NAME [DrugBank:]
synonym: "Vagilen" EXACT BRAND_NAME [DrugBank:]
synonym: "Metrolyl" EXACT BRAND_NAME [DrugBank:]
synonym: "Metrotop" EXACT BRAND_NAME [DrugBank:]
synonym: "Vagimid" EXACT BRAND_NAME [DrugBank:]
synonym: "Vertisal" RELATED BRAND_NAME [DrugBank:]
synonym: "C6H9N3O3" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1ncc(n1CCO)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAOCPAMSLUNLGC-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00409 "KEGG DRUG"
xref: ChemIDplus:443-48-1 "CAS Registry Number"
xref: Patent:US2944061 "Patent"
xref: NIST Chemistry WebBook:443-48-1 "CAS Registry Number"
xref: Beilstein:611683 "Beilstein Registry Number"
xref: DrugBank:DB00916 "DrugBank"
is_a: CHEBI:24780
relationship: has_role CHEBI:50685
relationship: has_role CHEBI:50266

[Term]
id: CHEBI:5862
name: idazoxan
alt_id: CHEBI:106784
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" EXACT INN [ChemIDplus:]
synonym: "idazoxanum" EXACT INN [ChemIDplus:]
synonym: "Idazoxan" EXACT [KEGG COMPOUND:]
synonym: "idazoxane" EXACT INN [ChemIDplus:]
synonym: "4,5-dihydro-2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1H-imidazole" EXACT [ChemIDplus:]
synonym: "C11H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN=C(N1)C2COc3ccccc3O2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMRFMKYPGXPEP-XWKXFZRBCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:79944-58-4 "CAS Registry Number"
xref: Patent:US2979511 "Patent"
xref: ChemIDplus:79944-58-4 "CAS Registry Number"
xref: KEGG COMPOUND:C10968 "KEGG COMPOUND"
xref: Beilstein:4187224 "Beilstein Registry Number"
relationship: has_role CHEBI:37890
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)C3=NCCN3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMRFMKYPGXPEP-NBIJUHLFDI" EXACT InChIKey [ChEBI:]
xref: Beilstein:8259138 "Beilstein Registry Number"
is_a: CHEBI:5862
relationship: is_enantiomer_of CHEBI:51054

[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)C3=NCCN3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPMRFMKYPGXPEP-BOFKXWBRDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:5862
relationship: is_enantiomer_of CHEBI:51053

[Term]
id: CHEBI:51368
name: lofexidine
alt_id: CHEBI:120130
def: "An imidazole that has formula C11H12Cl2N2O." []
synonym: "lofexidine" RELATED INN [WHO MedNet:]
synonym: "lofexidina" EXACT INN [WHO MedNet:]
synonym: "2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "lofexidinum" EXACT INN [WHO MedNet:]
synonym: "2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline" EXACT [ChemIDplus:]
synonym: "lofexidine" RELATED INN [ChemIDplus:]
synonym: "C11H12Cl2N2O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(Oc1c(Cl)cccc1Cl)C2=NCCN2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSMAGQUYOIHWFS-YHMJCDSICQ" EXACT InChIKey [ChEBI:]
xref: Patent:DE1935479 "Patent"
xref: Beilstein:750704 "Beilstein Registry Number"
xref: Patent:US3966757 "Patent"
xref: ChemIDplus:31036-80-3 "CAS Registry Number"
xref: DrugBank:DB04948 "DrugBank"
is_a: CHEBI:24780
relationship: has_role CHEBI:35569

[Term]
id: CHEBI:52721
name: 2-chloroimidazole
alt_id: CHEBI:199415
def: "An imidazole compound having a chloro substituent at the 2-position." []
synonym: "2-chloro-1H-imidazole" EXACT [ChEBI:]
synonym: "C3H3ClN2" RELATED FORMULA [ChEBI:]
synonym: "Clc1ncc[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCVXSFKKWXMYPF-JSWHHWTPCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:454299 "Gmelin Registry Number"
xref: Beilstein:605750 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H11ClN2/c12-8-11-13-6-7-14(11)9-10-4-2-1-3-5-10/h1-7H,8-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDIVGSUHQVOULM-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:155430 "Beilstein Registry Number"
is_a: CHEBI:24780

[Term]
id: CHEBI:53420
name: poly(N-vinylimidazole)
def: "A polymer composed of repeating 1-ethylimidazole units." []
synonym: "Poly(N-vinylimidazole)" EXACT [ChemIDplus:]
synonym: "poly(1-ethenyl-1H-imidazole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyvinylimidazole" EXACT [ChemIDplus:]
synonym: "poly[1-(1H-imidazol-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Vinylimidazole polymer" EXACT [ChemIDplus:]
synonym: "Poly(vinylimidazole)" EXACT [ChemIDplus:]
synonym: "1-Vinylimidazole homopolymer" EXACT [ChemIDplus:]
synonym: "Poly(1-vinylimidazole)" EXACT [ChemIDplus:]
synonym: "PVIM" EXACT [SUBMITTER:]
synonym: "N-Vinylimidazole homopolymer" EXACT [ChemIDplus:]
synonym: "(C5H6N2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25232-42-2 "CAS Registry Number"
is_a: CHEBI:53242
is_a: CHEBI:24780

[Term]
id: CHEBI:53552
name: 2-(chloromethyl)-4,5-dihydro-1H-imidazole
synonym: "ClCC1=NCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7ClN2/c5-3-4-6-1-2-7-4/h1-3H2,(H,6,7)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFBPRBZDQSMTKG-BRMMOCHJCR" EXACT 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" EXACT [ChemIDplus:]
synonym: "C17H18N4O" RELATED FORMULA [ChEBI:]
synonym: "Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSWZEAMFRNKZNL-GPQMBLKYCC" EXACT InChIKey [ChEBI:]
xref: Patent:EP306323 "Patent"
xref: ChemIDplus:122852-42-0 "CAS Registry Number"
xref: DrugBank:DB00969 "DrugBank"
xref: KEGG DRUG:122852-42-0 "CAS Registry Number"
xref: Patent:US5360800 "Patent"
xref: KEGG DRUG:D07129 "KEGG DRUG"
xref: DrugBank:122852-42-0 "CAS Registry Number"
xref: Beilstein:7140558 "Beilstein Registry Number"
is_a: CHEBI:48888
is_a: CHEBI:24780
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:50919

[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" EXACT [ChemIDplus:]
synonym: "1-methyl-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylimidazole" EXACT [ChemIDplus:]
synonym: "C4H6N2" RELATED FORMULA [ChEBI:]
synonym: "Cn1ccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCTWTZJPVLRJOU-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:616-47-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:616-47-7 "CAS Registry Number"
xref: Beilstein:105197 "Beilstein Registry Number"
xref: Gmelin:2403 "Gmelin Registry Number"
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" EXACT INN [ChemIDplus:]
synonym: "oxmetidine" RELATED INN [ChemIDplus:]
synonym: "oxmetidina" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTBDPHYVGACIPC-BSJJUNIUCU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11803 "KEGG COMPOUND"
xref: Beilstein:1053269 "Beilstein Registry Number"
xref: KEGG COMPOUND:72830-39-8 "CAS Registry Number"
xref: ChemIDplus:72830-39-8 "CAS Registry Number"
is_a: CHEBI:24780
is_a: CHEBI:38337
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:37961

[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" EXACT [ChEMBL:]
synonym: "C19H17Cl3N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWLMUYACZKCSHZ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07598 "KEGG DRUG"
xref: KEGG COMPOUND:C08065 "KEGG COMPOUND"
xref: Patent:US4078071 "Patent"
xref: KEGG COMPOUND:64872-76-0 "CAS Registry Number"
xref: DrugBank:DB00639 "DrugBank"
xref: ChemIDplus:64872-76-0 "CAS Registry Number"
xref: Beilstein:627151 "Beilstein Registry Number"
is_a: CHEBI:24780
relationship: has_role CHEBI:35718
is_a: CHEBI:35683

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWLMUYACZKCSHZ-MRXNPFEDBO" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00639 "DrugBank"
xref: Beilstein:6374956 "Beilstein Registry Number"
is_a: CHEBI:3240
relationship: is_enantiomer_of CHEBI:59288

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWLMUYACZKCSHZ-INIZCTEOBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:6374957 "Beilstein Registry Number"
xref: DrugBank:DB00639 "DrugBank"
is_a: CHEBI:3240
relationship: is_enantiomer_of CHEBI:59287

[Term]
id: CHEBI:3241
name: butoconazole nitrate
def: "The nitric acid salt of butaconazole. 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 nitrate" EXACT [KEGG COMPOUND:]
synonym: "(+-)-1-(4-(4-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)-1H-imidazole mononitrate" EXACT [ChemIDplus:]
synonym: "1-{4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl}-1H-imidazole nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrato de butoconazol" EXACT [ChEBI:]
synonym: "(+-)-1-(4-(p-chlorophenyl)-2-((2,6-dichlorophenyl)thio)butyl)imidazole mononitrate" EXACT [ChemIDplus:]
synonym: "C19H18Cl3N3O3S" RELATED FORMULA [ChEBI:]
synonym: "ON(=O)=O.Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h;2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHPWRQIPPNZNML-BAUHCGJDCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:64872-77-1 "CAS Registry Number"
xref: KEGG DRUG:D00880 "KEGG DRUG"
xref: ChemIDplus:64872-77-1 "CAS Registry Number"
xref: Beilstein:6366645 "Beilstein Registry Number"
xref: DrugBank:DB00639 "DrugBank"
xref: KEGG COMPOUND:C08066 "KEGG COMPOUND"
is_a: CHEBI:51085
relationship: has_part CHEBI:3240
is_a: CHEBI:35683
relationship: has_role CHEBI:35718
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: "ON(=O)=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHPWRQIPPNZNML-ACNOXVKNDK" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00639 "DrugBank"
xref: Beilstein:6366646 "Beilstein Registry Number"
is_a: CHEBI:3241
relationship: is_enantiomer_of CHEBI:59290

[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: "ON(=O)=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h;2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHPWRQIPPNZNML-OFPGKDLDDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:6366647 "Beilstein Registry Number"
xref: DrugBank:DB00639 "DrugBank"
is_a: CHEBI:3241
relationship: is_enantiomer_of CHEBI:59289

[Term]
id: CHEBI:26410
name: pyrazoles
is_a: CHEBI:23677

[Term]
id: CHEBI:31225
name: antipyrine
alt_id: CHEBI:126820
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" EXACT [ChemIDplus:]
synonym: "phenazone" EXACT 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: "Antipyrine" EXACT [KEGG DRUG:]
synonym: "fenazona" EXACT INN [DrugBank:]
synonym: "2,3-Dimethyl-1-phenyl-5-pyrazolone" EXACT [ChemIDplus:]
synonym: "C11H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(=O)n(-c2ccccc2)n1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEQOALNAAJBPNY-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01776 "KEGG DRUG"
xref: KEGG COMPOUND:60-80-0 "CAS Registry Number"
xref: Beilstein:157775 "Beilstein Registry Number"
xref: CiteXplore:3425858 "PubMed citation"
xref: ChemIDplus:60-80-0 "CAS Registry Number"
xref: KEGG COMPOUND:C13244 "KEGG COMPOUND"
is_a: CHEBI:26410
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35493
relationship: has_role CHEBI:35475

[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" EXACT [ChemIDplus:]
synonym: "Aminoantipyrine" EXACT [ChemIDplus:]
synonym: "Aminoazophenazone" EXACT [ChemIDplus:]
synonym: "Metapirazone" EXACT [ChemIDplus:]
synonym: "Solnapyrin-A" EXACT [ChemIDplus:]
synonym: "Solvapyrin-A" EXACT [ChemIDplus:]
synonym: "4-AAP" EXACT [ChemIDplus:]
synonym: "4-Aminophenazone" EXACT [ChemIDplus:]
synonym: "4-Aminoantipyrene" EXACT [ChemIDplus:]
synonym: "Aminoazophene" EXACT [ChemIDplus:]
synonym: "4-amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Aminoantipyrin" EXACT [ChemIDplus:]
synonym: "4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one" EXACT [ChemIDplus:]
synonym: "C11H13N3O" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(N)c(=O)n(-c2ccccc2)n1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLFWWDJHLFCNIJ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83-07-8 "CAS Registry Number"
xref: Beilstein:181635 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:83-07-8 "CAS Registry Number"
xref: CiteXplore:3425858 "PubMed citation"
is_a: CHEBI:26410
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:35842
relationship: has_role CHEBI:49110
relationship: has_functional_parent CHEBI:31225

[Term]
id: CHEBI:135538
name: propyphenazone
def: "Antipyrine substituted at C-4 by an isopropyl group." []
synonym: "propyphenazone" RELATED INN [ChemIDplus:]
synonym: "Isopropylphenazone" EXACT [ChemIDplus:]
synonym: "1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one" EXACT [ChemIDplus:]
synonym: "4-Isopropylantipyrine" EXACT [ChemIDplus:]
synonym: "propifenazona" EXACT INN [ChemIDplus:]
synonym: "propyphenazonum" EXACT 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" EXACT [ChemIDplus:]
synonym: "4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one" EXACT [ChEMBL:]
synonym: "1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one" EXACT [ChemIDplus:]
synonym: "C14H18N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1c(C)n(C)n(-c2ccccc2)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXWLVJLKJGVOKE-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3425858 "PubMed citation"
xref: Beilstein:204533 "Beilstein Registry Number"
xref: ChemIDplus:479-92-5 "CAS Registry Number"
is_a: CHEBI:26410
relationship: has_functional_parent CHEBI:31225
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35481
relationship: has_role CHEBI:49110

[Term]
id: CHEBI:41423
name: celecoxib
alt_id: CHEBI:41418
alt_id: CHEBI:118694
alt_id: CHEBI:3520
def: "A pyrazole that has formula C17H14F3N3O2S." []
synonym: "p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "Celecoxib" EXACT [KEGG COMPOUND:]
synonym: "Celebrex (TN)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZEKVGVHFLEQIL-QVUQFMIFCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:169590-42-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07589 "KEGG COMPOUND"
xref: KEGG DRUG:D00567 "KEGG DRUG"
xref: ChemIDplus:184007-95-2 "CAS Registry Number"
xref: KEGG COMPOUND:169590-42-5 "CAS Registry Number"
is_a: CHEBI:35358
relationship: has_role CHEBI:35544
relationship: has_role CHEBI:35481
is_a: CHEBI:26410
is_a: CHEBI:37143

[Term]
id: CHEBI:38318
name: benzoylpyrazole
synonym: "benzoylpyrazoles" EXACT [ChEBI:]
synonym: "benzoylpyrazole" EXACT [ChEBI:]
is_a: CHEBI:26410

[Term]
id: CHEBI:47147
name: DAS645
alt_id: CHEBI:38301
alt_id: CHEBI:47146
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVZVWLVEDDWLOA-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:38317
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVFXBZIGDFPGBY-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:24527
relationship: has_role CHEBI:38317
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" EXACT [NIST Chemistry WebBook:]
synonym: "pyrazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pz" EXACT [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
synonym: "c1cn[n-]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: Gmelin:323123 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N2/c1-2-4-5-3-1/h1-3H/q-1" RELATED InChI [ChEBI:]
synonym: "InChIKey=LBLQPCAYBXWESC-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: Beilstein:5493743 "Beilstein Registry Number"
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" EXACT [ChEBI:]
relationship: has_role CHEBI:24852
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" EXACT [ChemIDplus:]
synonym: "1H-Pyrazole-5-carboxamide, 4-chloro-N-((4-(1,1-dimethylethyl)phenyl)methyl)-3-ethyl-1-methyl-" EXACT [KEGG COMPOUND:]
synonym: "Pyranica" EXACT [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" EXACT [ChemIDplus:]
synonym: "C18H24ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZYSLNWGKKDOML-UYBDAZJACP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119168-77-3 "CAS Registry Number"
xref: KEGG COMPOUND:119168-77-3 "CAS Registry Number"
xref: Beilstein:8636471 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11126 "KEGG COMPOUND"
is_a: CHEBI:38602
is_a: CHEBI:26409
relationship: has_role CHEBI:38498

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPALTCMYPARVNV-MPIMZMORCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:129558-76-5 "CAS Registry Number"
is_a: CHEBI:26409
relationship: has_role CHEBI:38498

[Term]
id: CHEBI:38602
name: pyrazole acaricide
is_a: CHEBI:38601

[Term]
id: CHEBI:38879
name: 1-phenylpyrazole
alt_id: CHEBI:234122
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WITMXBRCQWOZPX-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1126-00-7 "CAS Registry Number"
xref: Beilstein:2594 "Beilstein Registry Number"
is_a: CHEBI:26410

[Term]
id: CHEBI:39090
name: phenylpyrazole insecticide
synonym: "phenylpyrazole insecticides" EXACT [ChEBI:]
relationship: has_role CHEBI:24852
relationship: has_functional_parent CHEBI:38879

[Term]
id: CHEBI:5063
name: fipronil
alt_id: CHEBI:264913
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOCSXAVNDGMNBV-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:8090115 "Beilstein Registry Number"
xref: ChemIDplus:120068-37-3 "CAS Registry Number"
xref: KEGG COMPOUND:120068-37-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11099 "KEGG COMPOUND"
is_a: CHEBI:39090
relationship: has_role CHEBI:38999
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:22153
is_a: CHEBI:38805
is_a: CHEBI:26410

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-9(13)5-11-12/h1-6,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJMACUIRWXDBHT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:146695 "Beilstein Registry Number"
is_a: CHEBI:33854
is_a: CHEBI:36683
is_a: CHEBI:26410

[Term]
id: CHEBI:48654
name: pyrazolylpiperidine
synonym: "pyrazolylpiperidines" EXACT [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:224331
name: 4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
alt_id: CHEBI:47522
is_a: CHEBI:36683
is_a: CHEBI:48654

[Term]
id: CHEBI:468653
name: 3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
alt_id: CHEBI:39881
is_a: CHEBI:23765
is_a: CHEBI:26151
is_a: CHEBI:24828
is_a: CHEBI:26410

[Term]
id: CHEBI:477594
name: 4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
alt_id: CHEBI:47447
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:33139
alt_id: CHEBI:45258
def: "A pyrazole that has formula C3H3IN2." []
synonym: "4-iodo-1H-pyrazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-IODOPYRAZOLE" EXACT [MSDchem:]
synonym: "C3H3IN2" RELATED FORMULA [ChEBI:]
synonym: "Ic1cn[nH]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLNQWPTUJJYTTE-JSWHHWTPCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:278302 "Gmelin Registry Number"
xref: ChemIDplus:3469-69-0 "CAS Registry Number"
xref: Beilstein:106756 "Beilstein Registry Number"
xref: MSDchem:PYZ "MSDchem"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-Pyridyl nitrile" EXACT [ChemIDplus:]
synonym: "2-Pyridinecarboxylic acid, nitrile" EXACT [ChemIDplus:]
synonym: "pyridine-2-carbonitrile" EXACT [ChEBI:]
synonym: "Picolinic acid nitrile" EXACT [ChemIDplus:]
synonym: "2-Pyridinecarbonitrile" EXACT [ChemIDplus:]
synonym: "2-Cyanopyridine" EXACT [KEGG COMPOUND:]
synonym: "C6H4N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#Cc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFNVQNRYTPFDDP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100-70-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:100-70-9 "CAS Registry Number"
xref: Beilstein:107710 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02221 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-70-9 "CAS Registry Number"
is_a: CHEBI:23438

[Term]
id: CHEBI:28020
name: 4-cyanopyridine
alt_id: CHEBI:20353
alt_id: CHEBI:1817
is_a: CHEBI:23438

[Term]
id: CHEBI:24745
name: hydroxypyridine
synonym: "hydroxypyridines" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:23793
name: dihydroxypyridine
synonym: "dihydroxypyridines" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHGPEDOMXOLANF-FZOZFQFYCJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:5154-01-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01059 "KEGG COMPOUND"
is_a: CHEBI:23793

[Term]
id: CHEBI:17681
name: pyridine-2,6-diol
alt_id: CHEBI:19402
alt_id: CHEBI:11457
alt_id: CHEBI:953
def: "A dihydroxypyridine that has formula C5H5NO2." []
synonym: "pyridine-2,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dihydroxypyridine" EXACT [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8)/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLFXSECCHULRRO-ZKXRSSAFCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:626-06-2 "CAS Registry Number"
xref: ChEBI:c0473 "UM-BBD compID"
xref: KEGG COMPOUND:C03056 "KEGG COMPOUND"
is_a: CHEBI:23793

[Term]
id: CHEBI:29053
name: pyridine-3,4-diol
alt_id: CHEBI:230082
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" EXACT [KEGG COMPOUND:]
synonym: "C5H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccncc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCUUVWCJGRQCMZ-QDQILVOLCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02932 "KEGG COMPOUND"
xref: KEGG COMPOUND:10182-48-6 "CAS Registry Number"
is_a: CHEBI:23793

[Term]
id: CHEBI:27120
name: triihydroxypyridine
synonym: "triihydroxypyridines" EXACT [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: "pyridine-2,3,6-triol" RELATED [UniProt:]
synonym: "C5H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)c(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXJHZIOEJRCYHK-DEPUQRHOCW" EXACT InChIKey [ChEBI:]
xref: UM-BBD:39954-19-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03458 "KEGG COMPOUND"
xref: ChEBI:c0475 "UM-BBD compID"
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" EXACT [ChEBI:]
is_a: CHEBI:24745

[Term]
id: CHEBI:16540
name: pyridin-2-ol
alt_id: CHEBI:19658
alt_id: CHEBI:11601
alt_id: CHEBI:127682
alt_id: CHEBI:1172
def: "A monohydroxypyridine that has formula C5H5NO." []
synonym: "pyridin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyridinol" EXACT [ChEBI:]
synonym: "2-pyridone" EXACT [ChEBI:]
synonym: "2-Pyridone" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxypyridine" EXACT [KEGG COMPOUND:]
synonym: "2-Pyridinol" EXACT [KEGG COMPOUND:]
synonym: "C5H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBQKCCHYAOITMY-QDQILVOLCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02502 "KEGG COMPOUND"
xref: KEGG COMPOUND:142-08-5 "CAS Registry Number"
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:30960
name: 5-pyridoxate
alt_id: CHEBI:20044
alt_id: CHEBI:11815
alt_id: CHEBI:20045
def: "A hydroxymethylpyridine that has formula C8H8NO4." []
synonym: "5-Pyridoxate" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" EXACT [UniProt:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-hydroxy-4-(hydroxymethyl)-6-methylnicotinate" EXACT [ChEBI:]
synonym: "3-Hydroxy-4-hydroxymethyl-2-methylpyridine-5-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C8H8NO4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(C([O-])=O)c(CO)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H8NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJZTVPVXKYQRJZ-KHIMYYLBCH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04773 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:32544
is_a: CHEBI:38182
relationship: is_conjugate_base_of CHEBI:16409
is_a: CHEBI:38196
is_a: CHEBI:25340

[Term]
id: CHEBI:16709
name: pyridoxine
alt_id: CHEBI:8671
alt_id: CHEBI:14981
alt_id: CHEBI:408201
alt_id: CHEBI:26429
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" EXACT [NIST Chemistry WebBook:]
synonym: "3-hydroxy-4,5-dimethylol-alpha-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "5-hydroxy-6-methyl-3,4-pyridinedimethanol" EXACT [NIST Chemistry WebBook:]
synonym: "vitamin B6" RELATED [NIST Chemistry WebBook:]
synonym: "Pyridoxine" EXACT [KEGG COMPOUND:]
synonym: "Pyridoxol" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine" EXACT [ChEBI:]
synonym: "C8H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(CO)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXNHXLLTXMVWPM-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:563676 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:65-23-6 "CAS Registry Number"
xref: Beilstein:139854 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00314 "KEGG COMPOUND"
xref: KEGG COMPOUND:65-23-6 "CAS Registry Number"
xref: ChemIDplus:65-23-6 "CAS Registry Number"
is_a: CHEBI:38182
is_a: CHEBI:27306
is_a: CHEBI:25340
is_a: CHEBI:38196

[Term]
id: CHEBI:16410
name: pyridoxamine
alt_id: CHEBI:8669
alt_id: CHEBI:14978
alt_id: CHEBI:45228
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: "PM" RELATED [KEGG COMPOUND:]
synonym: "Pyridoxamine" EXACT [KEGG COMPOUND:]
synonym: "4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL" EXACT [MSDchem:]
synonym: "C8H12N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(CN)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHZMQXZHNVQTQA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:774473 "Gmelin Registry Number"
xref: Beilstein:6993 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00534 "KEGG COMPOUND"
xref: KEGG COMPOUND:85-87-0 "CAS Registry Number"
xref: MSDchem:PXM "MSDchem"
xref: ChemIDplus:85-87-0 "CAS Registry Number"
is_a: CHEBI:38196
is_a: CHEBI:38182
is_a: CHEBI:38198
is_a: CHEBI:27306


[Term]
id: CHEBI:30959
name: 4-pyridoxate
alt_id: CHEBI:20473
alt_id: CHEBI:12043
def: "A hydroxymethylpyridine that has formula C8H8NO4." []
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinate" EXACT [ChEBI:]
synonym: "4-pyridoxate" EXACT [UniProt:]
synonym: "C8H8NO4" RELATED FORMULA [Beilstein:]
synonym: "Cc1ncc(CO)c(C([O-])=O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC8H8NO4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXACOUQIXZGNBF-KHIMYYLBCZ" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:38186
is_a: CHEBI:38182
is_a: CHEBI:38196
is_a: CHEBI:25340
relationship: is_conjugate_base_of CHEBI:17405

[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" EXACT [ChemIDplus:]
synonym: "1-hydroxy-2-pyridinethione" EXACT [ChemIDplus:]
synonym: "C5H5NOS" RELATED FORMULA [ChEBI:]
synonym: "On1ccccc1=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBBJKCMMCRQZMA-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:913415 "Gmelin Registry Number"
xref: Beilstein:109936 "Beilstein Registry Number"
xref: ChemIDplus:1121-30-8 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:36584
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" EXACT [ChemIDplus:]
synonym: "2-methylpyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methylpyridine 1-oxide" EXACT [ChemIDplus:]
synonym: "picoline 1-oxide" EXACT [ChEBI:]
synonym: "C6H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cccc[n+]1[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFZKDDTWZYUZKS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51279-53-9 "CAS Registry Number"
is_a: CHEBI:25340
is_a: CHEBI:38189

[Term]
id: CHEBI:15761
name: N-methylpyridinium
alt_id: CHEBI:21772
alt_id: CHEBI:213974
alt_id: CHEBI:12611
alt_id: CHEBI:7324
def: "A methylpyridine that has formula C6H8N." []
synonym: "1-Methylpyridinium" EXACT [ChemIDplus:]
synonym: "1-Methylpyridinium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQBAWAQIRZIWIV-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:694-56-4 "CAS Registry Number"
xref: ChemIDplus:694-56-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02724 "KEGG COMPOUND"
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:130630
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLRACCBDVIHHLZ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04599 "KEGG COMPOUND"
xref: KEGG COMPOUND:28289-54-5 "CAS Registry Number"
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:100245
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZVSMNOAJGWONA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04731 "KEGG COMPOUND"
is_a: CHEBI:25340
is_a: CHEBI:38189
is_a: CHEBI:38193
is_a: CHEBI:26921

[Term]
id: CHEBI:32548
name: 2,6-dimethylpyridine
alt_id: CHEBI:127770
def: "A methylpyridine that has formula C7H9N." []
synonym: "2,6-dimethylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "lut" EXACT [IUPAC:]
synonym: "alpha,alpha'-dimethylpyridine" EXACT [NIST Chemistry WebBook:]
synonym: "alpha,alpha'-lutidine" EXACT [NIST Chemistry WebBook:]
synonym: "2,6-lutidine" EXACT [ChemIDplus:]
synonym: "lutidine" EXACT [NIST Chemistry WebBook:]
synonym: "C7H9N" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OISVCGZHLKNMSJ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2863 "Gmelin Registry Number"
xref: ChemIDplus:108-48-5 "CAS Registry Number"
xref: Beilstein:105690 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-48-5 "CAS Registry Number"
is_a: CHEBI:25340

[Term]
id: CHEBI:26921
name: tetrahydropyridine
synonym: "tetrahydropyridines" EXACT [ChEBI:]
is_a: CHEBI:26421

[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" EXACT [ChemIDplus:]
synonym: "2,3,4,5-tetrahydropyridine-2-carboxylate" RELATED [UniProt:]
synonym: "C6H8NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)C1CCCC=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/fC6H8NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-XVERIBBLCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38181
relationship: is_conjugate_base_of CHEBI:49015
is_a: CHEBI:26921

[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" EXACT [KEGG COMPOUND:]
synonym: "Delta(1)-piperideine" EXACT [NIST Chemistry WebBook:]
synonym: "C5H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CCN=CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWKUKQRKVCMOLP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:485913 "Gmelin Registry Number"
xref: ChemIDplus:505-18-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06181 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:505-18-0 "CAS Registry Number"
xref: Beilstein:103492 "Beilstein Registry Number"
is_a: CHEBI:26145

[Term]
id: CHEBI:49015
name: 1-piperideine-6-carboxylic acid
alt_id: CHEBI:682
alt_id: CHEBI:865
def: "A tetrahydropyridine that has formula C6H9NO2." []
synonym: "2,3,4,5-tetrahydro-2-pyridinecarboxylic acid" EXACT [ChemIDplus:]
synonym: "Delta(1)-piperidine-6-carboxylic acid" EXACT [ChemIDplus:]
synonym: "2,3,4,5-tetrahydropyridine-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3,4,5-Tetrahydropyridine-2-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C6H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C1CCCC=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-FZOZFQFYCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3038-89-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00450 "KEGG COMPOUND"
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" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/t5-/m0/s1/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSDPVAKVEWETFG-ZEYBBFMUDM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSWICNJIUPRZIK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1560244 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Delta(3)-piperideine" EXACT [NIST Chemistry WebBook:]
synonym: "C5H9N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=CCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTAHXMZRJCZXDL-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:694-05-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:694-05-3 "CAS Registry Number"
xref: Gmelin:25957 "Gmelin Registry Number"
xref: Beilstein:103392 "Beilstein Registry Number"
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
alt_id: CHEBI:126653
def: "A tetrahydropyridine that has formula C14H23N3OS." []
synonym: "Xanomeline" EXACT [KEGG COMPOUND:]
synonym: "LY 246708" EXACT [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 [KEGG COMPOUND:]
synonym: "CCCCCCOc1nsnc1C2=CCCN(C)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOLJIIDDOBNFHW-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Patent:EP384288 "Patent"
xref: Patent:US5043345 "Patent"
xref: ChemIDplus:131986-45-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11767 "KEGG COMPOUND"
xref: KEGG COMPOUND:131986-45-3 "CAS Registry Number"
xref: Patent:WO9429303 "Patent"
xref: KEGG DRUG:D06330 "KEGG DRUG"
xref: Beilstein:5480228 "Beilstein Registry Number"
relationship: has_role CHEBI:38325
relationship: has_role CHEBI:35941
is_a: CHEBI:38099
is_a: CHEBI:26921

[Term]
id: CHEBI:27306
name: vitamin B6
synonym: "vitamina B6" EXACT [ChEBI:]
synonym: "Vitamin B6" EXACT [ChEBI:]
synonym: "vitamin B-6" EXACT [JCBN:]
synonym: "vitamine B6" EXACT [ChEBI:]
is_a: CHEBI:26421
relationship: has_role CHEBI:27314

[Term]
id: CHEBI:32147
name: sodium picosulfate
is_a: CHEBI:37919
is_a: CHEBI:26421

[Term]
id: CHEBI:38181
name: pyridinemonocarboxylate
synonym: "pyridinemonocarboxylates" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:32544
name: nicotinate
alt_id: CHEBI:22851
alt_id: CHEBI:14650
alt_id: CHEBI:25530
def: "A pyridinemonocarboxylate that has formula C6H4NO2." []
synonym: "pyridine-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nicotinate" EXACT [UniProt:]
synonym: "C6H4NO2" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1/fC6H4NO2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PVNIIMVLHYAWGP-OYBIQUSFCC" EXACT InChIKey [ChEBI:]
xref: Gmelin:327384 "Gmelin Registry Number"
xref: Beilstein:3539722 "Beilstein Registry Number"
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:361381
alt_id: CHEBI:7320
def: "An iminium betaine that has formula C7H7NO2." []
synonym: "1-methylpyridinium-3-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylnicotinate" EXACT [ChEBI:]
synonym: "Gynesine" EXACT [KEGG COMPOUND:]
synonym: "Caffearin" EXACT [KEGG COMPOUND:]
synonym: "Betaine nicotinate" EXACT [KEGG COMPOUND:]
synonym: "Trigonelline" EXACT [KEGG COMPOUND:]
synonym: "Trigenelline" EXACT [KEGG COMPOUND:]
synonym: "N-Methylnicotinate" EXACT [KEGG COMPOUND:]
synonym: "1-Methylpyridinio-3-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1cccc(c1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWNNZCOKKKDOPX-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:535-83-1 "CAS Registry Number"
xref: ChemIDplus:3905114 "Beilstein Registry Number"
xref: KEGG COMPOUND:535-83-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01004 "KEGG COMPOUND"
is_a: CHEBI:35285
relationship: has_functional_parent CHEBI:32544
relationship: is_conjugate_base_of CHEBI:50521

[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:38183
name: pyridone
synonym: "pyridones" EXACT [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:38188
name: pyridinium salt
synonym: "pyridinium salts" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:11222
name: 1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridinium
def: "A pyridinium salt that has formula C11H13N4." []
synonym: "Heteropyrithiamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPQICHFDXHERAC-GAJRPKRDCN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38188
is_a: CHEBI:38338

[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:38189
name: pyridine N-oxides
is_a: CHEBI:26421
is_a: CHEBI:35580

[Term]
id: CHEBI:29136
name: pyridine N-oxide
def: "A pyridine N-oxide that has formula C5H5NO." []
synonym: "pyridine-1-oxide" EXACT [ChemIDplus:]
synonym: "PY N-oxide" EXACT [ChEBI:]
synonym: "pyridine 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyridine oxide" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-N-oxide" EXACT [ChemIDplus:]
synonym: "C5H5NO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[O-][n+]1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILVXOBCQQYKLDS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:105257 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:694-59-7 "CAS Registry Number"
xref: ChemIDplus:694-59-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "pyridine-2-thiol-1-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-2-thiol 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-oxido-2-pyridinyl hydrosulfide" EXACT [NIST Chemistry WebBook:]
synonym: "2-mercaptopyridine-N-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "pyridine-2-thiol N-oxide" EXACT [ChemIDplus:]
synonym: "2-mercaptopyridine monoxide" EXACT [ChemIDplus:]
synonym: "C5H5NOS" RELATED FORMULA [ChEBI:]
synonym: "[O-][n+]1ccccc1S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGVVTMRZYROCTH-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1121-31-9 "CAS Registry Number"
xref: Beilstein:906983 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1121-31-9 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:36578
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
relationship: is_enantiomer_of CHEBI:43899

[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
relationship: is_enantiomer_of CHEBI:43825

[Term]
id: CHEBI:38193
name: phenylpyridine
synonym: "phenylpyridines" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:38196
name: hydroxymethylpyridine
synonym: "hydroxymethylpyridines" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:38198
name: aminoalkylpyridine
synonym: "aminoalkylpyridines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:38205
name: pyridinethiol
synonym: "pyridinethiols" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:45666
name: SDZ 35-682
synonym: "OC(COc1ccc(cc1)C1CCCCC1)CN1CCN(CC1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZJHCQBNFUNZPJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38207
is_a: CHEBI:46845

[Term]
id: CHEBI:419858
name: 6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-ylpyridin-2-yl)amino]pyrido[2,3-d]pyrimidin-7(8H)-one
alt_id: CHEBI:43717
is_a: CHEBI:46848
is_a: CHEBI:38207
is_a: CHEBI:38932

[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: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
alt_id: CHEBI:120027
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" EXACT INN [ChEBI:]
synonym: "rosiglitazone" RELATED INN [ChemIDplus:]
synonym: "5-((4-(2-(methyl-2-pyridinylamino)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" EXACT [ChemIDplus:]
synonym: "rosiglitazona" EXACT INN [ChEBI:]
synonym: "BRL-49653" EXACT [ChemIDplus:]
synonym: "C18H19N3O3S" RELATED FORMULA [ChEBI:]
synonym: "CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YASAKCUCGLMORW-UYBDAZJACF" EXACT InChIKey [ChEBI:]
xref: Beilstein:7082202 "Beilstein Registry Number"
xref: DrugBank:DB00412 "DrugBank"
xref: Patent:US5002953 "Patent"
xref: Patent:EP306228 "Patent"
xref: ChemIDplus:122320-73-4 "CAS Registry Number"
is_a: CHEBI:38207
relationship: has_role CHEBI:50864
is_a: CHEBI:50990

[Term]
id: CHEBI:50123
name: (+)-rosiglitazone
alt_id: CHEBI:300565
def: "A rosiglitazone that has formula C18H19N3O3S." []
synonym: "(5R)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YASAKCUCGLMORW-URUYPZNPDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7082203 "Beilstein Registry Number"
xref: DrugBank:DB00412 "DrugBank"
is_a: CHEBI:50122
relationship: is_enantiomer_of CHEBI:50125

[Term]
id: CHEBI:50125
name: (-)-rosiglitazone
alt_id: CHEBI:300564
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YASAKCUCGLMORW-QTNNGFIUDE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00412 "DrugBank"
xref: Beilstein:7082204 "Beilstein Registry Number"
xref: MSDchem:BRL "MSDchem"
relationship: is_enantiomer_of CHEBI:50123
is_a: CHEBI:50122

[Term]
id: CHEBI:51598
name: diaminopyridine
def: "Compounds containing a pyridine skeleton substituted by two amine groups." []
synonym: "diaminopyridines" EXACT [ChEBI:]
is_a: CHEBI:38207

[Term]
id: CHEBI:51599
name: 2,4-diaminopyridine
alt_id: CHEBI:310354
def: "A diaminopyridine that has formula C5H7N3." []
synonym: "2,4-Pyridinediamine" EXACT [ChemIDplus:]
synonym: "pyridine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H7N3" RELATED FORMULA [ChemIDplus:]
synonym: "Nc1ccnc(N)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)/f/h6-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFFLKGMDBKQMAH-PPMNOVJICS" EXACT InChIKey [ChEBI:]
xref: Beilstein:108514 "Beilstein Registry Number"
xref: ChemIDplus:461-88-1 "CAS Registry Number"
is_a: CHEBI:51598

[Term]
id: CHEBI:38208
name: aminoacylpyridine
synonym: "aminoacylpyridines" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1ccc(Cl)nc1)C(C)=NC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCXDHFDTOYPNIE-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8546705 "Beilstein Registry Number"
xref: ChemIDplus:160430-64-8 "CAS Registry Number"
is_a: CHEBI:26421
relationship: has_functional_parent CHEBI:39174

[Term]
id: CHEBI:39164
name: (E)-acetamiprid
alt_id: CHEBI:528877
def: "An acetamiprid that has formula C10H11ClN4." []
synonym: "(E)-N-(6-chloro-3-pyridyl)methyl-N'-cyano-N-methylacetamidine" EXACT [ChemIDplus:]
synonym: "Acetamiprid" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H11ClN4" RELATED FORMULA [ChEBI:]
synonym: "CN(Cc1ccc(Cl)nc1)C(\\C)=N\\C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCXDHFDTOYPNIE-RIYZIHGNBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:8315700 "Beilstein Registry Number"
xref: ChemIDplus:135410-20-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCXDHFDTOYPNIE-ZSOIEALJBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8409860 "Beilstein Registry Number"
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" EXACT [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
alt_id: CHEBI:568103
def: "A monochloropyridine that has formula C5H4ClN." []
synonym: "alpha-chloropyridine" EXACT [NIST Chemistry WebBook:]
synonym: "o-chloropyridine" EXACT [ChemIDplus:]
synonym: "2-chloropyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H4ClN" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKDGRDCXVWSXDC-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:130818 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:109-09-1 "CAS Registry Number"
xref: Beilstein:105788 "Beilstein Registry Number"
xref: ChemIDplus:109-09-1 "CAS Registry Number"
is_a: CHEBI:39172

[Term]
id: CHEBI:39171
name: nitenpyram
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFRPSFYHXJZSBI-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8553513 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:39174

[Term]
id: CHEBI:39170
name: (E)-nitenpyram
alt_id: CHEBI:528701
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" EXACT [ChemIDplus:]
synonym: "TI 304" EXACT [ChemIDplus:]
synonym: "C11H15ClN4O2" RELATED FORMULA [ChEBI:]
synonym: "CCN(Cc1ccc(Cl)nc1)C(\\NC)=C\\N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFRPSFYHXJZSBI-DHZHZOJOBD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:150824-47-8 "CAS Registry Number"
xref: Beilstein:8489488 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C9H10ClN5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(CN2CCNC2=NN(=O)=O)cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWTYJOPNNQFBPC-WXRBYKJCCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11110 "KEGG COMPOUND"
xref: KEGG COMPOUND:138261-41-3 "CAS Registry Number"
xref: ChemIDplus:105827-78-9 "CAS Registry Number"
xref: Beilstein:5444268 "Beilstein Registry Number"
xref: ChemIDplus:138261-41-3 "CAS Registry Number"
is_a: CHEBI:39167
relationship: has_functional_parent CHEBI:39174
is_a: CHEBI:38261
is_a: CHEBI:25543

[Term]
id: CHEBI:39168
name: (E)-imidacloprid
alt_id: CHEBI:528699
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: "Clc1ccc(CN2CCN\\C2=N/N(=O)=O)cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H/b13-9+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWTYJOPNNQFBPC-DLSJENCCDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8069674 "Beilstein Registry Number"
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: "Clc1ccc(CN2CCN\\C2=N\\N(=O)=O)cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H/b13-9-" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWTYJOPNNQFBPC-YEMYVEFVDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8323128 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Calypso" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOKKPVIRMVDYPB-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8553379 "Beilstein Registry Number"
xref: ChemIDplus:111988-49-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:39174
is_a: CHEBI:39167
is_a: CHEBI:35622

[Term]
id: CHEBI:39176
name: (Z)-thiacloprid
alt_id: CHEBI:567685
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOKKPVIRMVDYPB-UVTDQMKNBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:8983861 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Pyridarone" EXACT [KEGG COMPOUND:]
synonym: "4-(1-benzofuran-2-yl)pyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(2-Benzofuranyl)pyridine" EXACT [KEGG COMPOUND:]
synonym: "C13H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2oc(cc2c1)-c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H9NO/c1-2-4-12-11(3-1)9-13(15-12)10-5-7-14-8-6-10/h1-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGTULKCVKOMQDR-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:909583 "Beilstein Registry Number"
xref: KEGG COMPOUND:7035-04-3 "CAS Registry Number"
xref: ChemIDplus:7035-04-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14591 "KEGG COMPOUND"
is_a: CHEBI:38830
is_a: CHEBI:26421
relationship: has_role CHEBI:35469

[Term]
id: CHEBI:46909
name: pyrimidylpyridine
synonym: "pyrimidylpyridines" EXACT [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:39447

[Term]
id: CHEBI:619590
name: 5-chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
alt_id: CHEBI:47462
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
alt_id: CHEBI:399641
def: "A ring assembly that has formula C10H10N2O." []
synonym: "(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE" EXACT [MSDchem:]
synonym: "1-(5-pyridin-3-ylfuran-2-yl)methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N2O" RELATED FORMULA [ChEBI:]
synonym: "NCc1ccc(o1)-c1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LENAVORGWBTPJR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:9901774 "Beilstein Registry Number"
xref: MSDchem:D3G "MSDchem"
is_a: CHEBI:24129
is_a: CHEBI:26421
is_a: CHEBI:36820

[Term]
id: CHEBI:48100
name: pyridinesulfonamide
synonym: "pyridinesulfonamides" EXACT [ChEBI:]
is_a: CHEBI:26421
is_a: CHEBI:35358

[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:445093
name: 7-pyridin-2-yl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
alt_id: CHEBI:40262
is_a: CHEBI:38670
is_a: CHEBI:26421

[Term]
id: CHEBI:48634
name: pyridylpiperidine
synonym: "pyridylpiperidines" EXACT [ChEBI:]
is_a: CHEBI:48585
is_a: CHEBI:26421

[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: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: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:8768
name: rabeprazole
alt_id: CHEBI:322203
def: "A sulfoxide that has formula C18H21N3O3S." []
synonym: "Rabeprazole" EXACT [KEGG COMPOUND:]
synonym: "Clofezone" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YREYEVIYCVEVJK-UYBDAZJACM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07864 "KEGG COMPOUND"
xref: DrugBank:DB01129 "DrugBank"
xref: Beilstein:8159014 "Beilstein Registry Number"
xref: ChemIDplus:117976-89-3 "CAS Registry Number"
xref: KEGG COMPOUND:117976-89-3 "CAS Registry Number"
is_a: CHEBI:22715
relationship: has_role CHEBI:49200
is_a: CHEBI:35813
is_a: CHEBI:26421
relationship: has_role CHEBI:49201
relationship: is_conjugate_acid_of CHEBI:49199

[Term]
id: CHEBI:50075
name: dihydropyridine
synonym: "dihydropyridine" EXACT [ChEBI:]
synonym: "dihydropyridines" EXACT [ChEBI:]
is_a: CHEBI:26421

[Term]
id: CHEBI:7565
name: nifedipine
alt_id: CHEBI:519596
def: "A dihydropyridine that has formula C17H18N2O6." []
synonym: "4-(2'-Nitrophenyl)-2,6-dimethyl-1,4-dihydropyridin-3,5-dicarbonsaeuredimethylester" EXACT [ChemIDplus:]
synonym: "Procardia" EXACT BRAND_NAME [DrugBank:]
synonym: "nifedipinum" EXACT INN [ChemIDplus:]
synonym: "nifedipine" RELATED INN [ChemIDplus:]
synonym: "Nifedipres" EXACT BRAND_NAME [DrugBank:]
synonym: "Nifecor" EXACT BRAND_NAME [DrugBank:]
synonym: "Adalat" EXACT BRAND_NAME [DrugBank:]
synonym: "Coracten" EXACT BRAND_NAME [DrugBank:]
synonym: "Nifedipine" EXACT [KEGG COMPOUND:]
synonym: "nifedipino" EXACT INN [ChemIDplus:]
synonym: "Adapine" EXACT BRAND_NAME [DrugBank:]
synonym: "dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nifecard" EXACT BRAND_NAME [DrugBank:]
synonym: "C17H18N2O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYIMSNHJOBLJNT-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21829-25-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:21829-25-4 "CAS Registry Number"
xref: Beilstein:497773 "Beilstein Registry Number"
xref: DrugBank:DB01115 "DrugBank"
xref: KEGG COMPOUND:C07266 "KEGG COMPOUND"
xref: KEGG DRUG:D00437 "KEGG DRUG"
xref: KEGG COMPOUND:21829-25-4 "CAS Registry Number"
is_a: CHEBI:50075
relationship: has_role CHEBI:38215
relationship: has_role CHEBI:35620

[Term]
id: CHEBI:2668
name: amlodipine
alt_id: CHEBI:135414
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" EXACT [ChemIDplus:]
synonym: "amlodipino" RELATED INN [DrugBank:]
synonym: "Amlodipine Free Base" EXACT [DrugBank:]
synonym: "amlodipine" RELATED INN [KEGG DRUG:]
synonym: "C20H25ClN2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)C1=C(COCCN)NC(C)=C(C1c1ccccc1Cl)C(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTIQEAQVCYTUBX-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:88150-42-9 "CAS Registry Number"
xref: Beilstein:3570229 "Beilstein Registry Number"
xref: KEGG DRUG:D07450 "KEGG DRUG"
xref: Patent:EP89167 "Patent"
xref: KEGG COMPOUND:C06825 "KEGG COMPOUND"
xref: DrugBank:88150-42-9 "CAS Registry Number"
xref: DrugBank:DB00381 "DrugBank"
xref: KEGG COMPOUND:88150-42-9 "CAS Registry Number"
xref: Patent:US4572909 "Patent"
xref: ChemIDplus:88150-42-9 "CAS Registry Number"
is_a: CHEBI:50075
is_a: CHEBI:36683
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:38215
relationship: has_role CHEBI:35620

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTIQEAQVCYTUBX-QGZVFWFLBR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00381 "DrugBank"
xref: Beilstein:5857142 "Beilstein Registry Number"
is_a: CHEBI:2668
relationship: is_enantiomer_of CHEBI:53796

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTIQEAQVCYTUBX-KRWDZBQOBC" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00381 "DrugBank"
xref: Beilstein:5857143 "Beilstein Registry Number"
is_a: CHEBI:2668
relationship: is_enantiomer_of CHEBI:53795

[Term]
id: CHEBI:32692
name: 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one
def: "A nitrosamine that has formula C10H13N3O2." []
synonym: "NNK (carcinogen)" EXACT [ChemIDplus:]
synonym: "4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone" EXACT [ChemIDplus:]
synonym: "4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone" EXACT [ChemIDplus:]
synonym: "C10H13N3O2" RELATED FORMULA [ChEBI:]
synonym: "CN(CCCC(=O)c1cccnc1)N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64091-91-4 "CAS Registry Number"
xref: ChemIDplus:3548355 "Beilstein Registry Number"
is_a: CHEBI:35803
is_a: CHEBI:26421

[Term]
id: CHEBI:4885
name: ethionamide
alt_id: CHEBI:474005
def: "A thiocarboxamide that has formula C8H10N2S." []
synonym: "Ethinamide" EXACT [DrugBank:]
synonym: "ethionamidum" EXACT INN [ChemIDplus:]
synonym: "Ethyonomide" EXACT [DrugBank:]
synonym: "Etionamid" EXACT [DrugBank:]
synonym: "ETH" EXACT [DrugBank:]
synonym: "etionamida" EXACT INN [ChemIDplus:]
synonym: "2-ethylpyridine-4-carbothioamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethioniamide" EXACT [DrugBank:]
synonym: "Ethylisothiamide" EXACT [DrugBank:]
synonym: "Etionamide" EXACT [DrugBank:]
synonym: "ETP" EXACT [DrugBank:]
synonym: "Trecator" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Ethionamide" EXACT [KEGG COMPOUND:]
synonym: "Etioniamid" EXACT [DrugBank:]
synonym: "C8H10N2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1cc(ccn1)C(N)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEOCXXJPGCBFJA-JSGPKCTECX" EXACT InChIKey [ChEBI:]
xref: Beilstein:116474 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07665 "KEGG COMPOUND"
xref: DrugBank:DB00609 "DrugBank"
xref: Patent:GB800250 "Patent"
xref: KEGG COMPOUND:536-33-4 "CAS Registry Number"
xref: KEGG DRUG:D00591 "KEGG DRUG"
xref: ChemIDplus:536-33-4 "CAS Registry Number"
is_a: CHEBI:26421
is_a: CHEBI:47956
relationship: has_role CHEBI:33231
relationship: has_role CHEBI:35679
relationship: has_role CHEBI:50185

[Term]
id: CHEBI:7772
name: omeprazole
def: "A benzimidazole that has formula C17H19N3O3S." []
synonym: "Sanamidol" EXACT BRAND_NAME [DrugBank:]
synonym: "Ulceral" EXACT BRAND_NAME [DrugBank:]
synonym: "omeprazole" RELATED INN [ChemIDplus:]
synonym: "Olit" EXACT BRAND_NAME [ChEBI:]
synonym: "Danlox" EXACT BRAND_NAME [DrugBank:]
synonym: "Losec" EXACT BRAND_NAME [DrugBank:]
synonym: "Omapren" EXACT BRAND_NAME [DrugBank:]
synonym: "Prazidec" EXACT BRAND_NAME [DrugBank:]
synonym: "omeprazol" EXACT INN [ChemIDplus:]
synonym: "OMEP" EXACT [DrugBank:]
synonym: "Audazol" EXACT BRAND_NAME [DrugBank:]
synonym: "Ulcesep" EXACT BRAND_NAME [DrugBank:]
synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antra" EXACT BRAND_NAME [DrugBank:]
synonym: "Ceprandal" EXACT BRAND_NAME [DrugBank:]
synonym: "Elgam" EXACT BRAND_NAME [DrugBank:]
synonym: "Gastrimut" EXACT BRAND_NAME [DrugBank:]
synonym: "Indurgan" EXACT BRAND_NAME [DrugBank:]
synonym: "Inhibitron" EXACT BRAND_NAME [DrugBank:]
synonym: "5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole" RELATED [ChEBI:]
synonym: "omeprazolum" EXACT INN [ChemIDplus:]
synonym: "Procelac" EXACT BRAND_NAME [DrugBank:]
synonym: "Ultop" EXACT BRAND_NAME [DrugBank:]
synonym: "Belmazol" EXACT BRAND_NAME [DrugBank:]
synonym: "Emeproton" EXACT BRAND_NAME [DrugBank:]
synonym: "Gasec" EXACT BRAND_NAME [DrugBank:]
synonym: "Omebeta" EXACT BRAND_NAME [DrugBank:]
synonym: "Desec" EXACT BRAND_NAME [DrugBank:]
synonym: "C17H19N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUBDBMMJDZJVOS-LILDFLRNCA" EXACT InChIKey [ChEBI:]
xref: Patent:US5693818 "Patent"
xref: KEGG COMPOUND:C07324 "KEGG COMPOUND"
xref: ChemIDplus:73590-58-6 "CAS Registry Number"
xref: Patent:US4255431 "Patent"
xref: KEGG DRUG:D00455 "KEGG DRUG"
xref: Beilstein:3628192 "Beilstein Registry Number"
xref: Patent:EP5129 "Patent"
is_a: CHEBI:22715
is_a: CHEBI:26421
relationship: has_part CHEBI:50275

[Term]
id: CHEBI:6375
name: lansoprazole
alt_id: CHEBI:105975
def: "A sulfoxide that has formula C16H14F3N3O2S." []
synonym: "Bamalite" EXACT BRAND_NAME [DrugBank:]
synonym: "Opiren" EXACT BRAND_NAME [DrugBank:]
synonym: "Lanzol" EXACT BRAND_NAME [DrugBank:]
synonym: "Lanzul" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "AG 1749" EXACT [DrugBank:]
synonym: "Prevacid" EXACT BRAND_NAME [DrugBank:]
synonym: "lansoprazolum" EXACT INN [ChemIDplus:]
synonym: "Limpidex" EXACT BRAND_NAME [DrugBank:]
synonym: "Ogastro" EXACT BRAND_NAME [DrugBank:]
synonym: "Lanzopral" EXACT BRAND_NAME [DrugBank:]
synonym: "Monolitum" EXACT BRAND_NAME [DrugBank:]
synonym: "C16H14F3N3O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJIHNNLFOKEZEW-PKSOQXRJCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:4333393 "Beilstein Registry Number"
xref: KEGG DRUG:D00355 "KEGG DRUG"
xref: Patent:US4628098 "Patent"
xref: ChemIDplus:103577-45-3 "CAS Registry Number"
xref: Patent:EP174726 "Patent"
is_a: CHEBI:22715
is_a: CHEBI:26421
relationship: has_role CHEBI:49200
relationship: has_role CHEBI:49201
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
alt_id: CHEBI:116150
def: "A methylpyridine that has formula C6H7N." []
synonym: "4-Mepy" EXACT [IUPAC:]
synonym: "4-methylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "p-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "p-methylpyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C6H7N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKNQCJSGGFJEIZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-89-4 "CAS Registry Number"
xref: Gmelin:2442 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:108-89-4 "CAS Registry Number"
xref: Beilstein:104586 "Beilstein Registry Number"
is_a: CHEBI:50414

[Term]
id: CHEBI:39922
name: 3-methylpyridine
alt_id: CHEBI:116154
alt_id: CHEBI:39917
alt_id: CHEBI:32546
def: "A methylpyridine that has formula C6H7N." []
synonym: "3-METHYLPYRIDINE" EXACT [MSDchem:]
synonym: "3-methylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Mepy" EXACT [IUPAC:]
synonym: "3-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "beta-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "m-methylpyridine" EXACT [ChEBI:]
synonym: "m-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "C6H7N" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITQTTZVARXURQS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: MSDchem:3MP "MSDchem"
xref: Gmelin:2450 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:108-99-6 "CAS Registry Number"
xref: Beilstein:1366 "Beilstein Registry Number"
xref: ChemIDplus:108-99-6 "CAS Registry Number"
is_a: CHEBI:50414

[Term]
id: CHEBI:50415
name: 2-methylpyridine
alt_id: CHEBI:116167
alt_id: CHEBI:34297
alt_id: CHEBI:32545
def: "A methylpyridine that has formula C6H7N." []
synonym: "2-Methylpyridine" EXACT [KEGG COMPOUND:]
synonym: "alpha-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "2-Mepy" EXACT [IUPAC:]
synonym: "2-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylpyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-methylpyridine" EXACT [NIST Chemistry WebBook:]
synonym: "o-picoline" EXACT [NIST Chemistry WebBook:]
synonym: "C6H7N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSKHPKMHTQYZBB-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:109-06-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14447 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:109-06-8 "CAS Registry Number"
xref: ChemIDplus:109-06-8 "CAS Registry Number"
xref: Beilstein:104581 "Beilstein Registry Number"
xref: Gmelin:2639 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHMTXANCGGJZRX-DDDHARAIDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:7814151 "Beilstein Registry Number"
xref: ChemIDplus:123312-89-0 "CAS Registry Number"
relationship: has_role CHEBI:22583
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: "dapiprazol" EXACT INN [WHO MedNet:]
synonym: "dapiprazolum" EXACT 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: "5,6,7,8-Tetrahydro-3-(2-(4-(o-tolyl)-1-piperazinyl)ethyl)-s-triazolo(4,3-a)pyridine" EXACT [ChemIDplus:]
synonym: "dapiprazole" RELATED INN [ChemIDplus:]
synonym: "C19H27N5" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1ccccc1N2CCN(CC2)CCc3nnc4CCCCn34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFWZESUMWJKKRN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Patent:US4252721 "Patent"
xref: Patent:DE2915318 "Patent"
xref: ChemIDplus:72822-12-9 "CAS Registry Number"
xref: KEGG DRUG:D07775 "KEGG DRUG"
xref: Beilstein:839674 "Beilstein Registry Number"
xref: DrugBank:DB00298 "DrugBank"
is_a: CHEBI:46848
is_a: CHEBI:46845
is_a: CHEBI:26421
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:51068

[Term]
id: CHEBI:51572
name: bromopyridine
def: "Compounds containing a pyridine nucleus substituted with one or more bromine atoms." []
synonym: "bromopyridines" EXACT [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
alt_id: CHEBI:290837
def: "A monobromopyridine that has formula C5H4BrN." []
synonym: "2-Pyridyl bromide" EXACT [ChemIDplus:]
synonym: "o-bromopyridine" EXACT [NIST Chemistry WebBook:]
synonym: "2-bromopyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-bromopyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:]
synonym: "Brc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4BrN/c6-5-3-1-2-4-7-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMRWILPUOVGIMU-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:105789 "Beilstein Registry Number"
xref: ChemIDplus:109-04-6 "CAS Registry Number"
is_a: CHEBI:51573

[Term]
id: CHEBI:51575
name: 3-bromopyridine
synonym: "Brc1cccnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NYPYPOZNGOXYSU-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51573

[Term]
id: CHEBI:51576
name: 4-bromopyridine
alt_id: CHEBI:290836
def: "A monobromopyridine that has formula C5H4BrN." []
synonym: "4-pyridyl bromide" EXACT [ChEBI:]
synonym: "C5H4BrN" RELATED FORMULA [ChemIDplus:]
synonym: "Brc1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSDGZUDFPKIYQG-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1120-87-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:1120-87-2 "CAS Registry Number"
xref: Beilstein:1563 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOSPMXMEOFGPIM-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:625-92-3 "CAS Registry Number"
xref: Beilstein:108477 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:625-92-3 "CAS Registry Number"
is_a: CHEBI:51592

[Term]
id: CHEBI:52010
name: chlorphenamine
alt_id: CHEBI:110358
alt_id: CHEBI:3644
alt_id: CHEBI:52008
def: "A pyridine that has formula C16H19ClN2." []
synonym: "3-(p-chlorophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" EXACT [ChemIDplus:]
synonym: "gamma-(4-chlorophenyl)-N,N-dimethyl-2-pyridinepropanamine" EXACT [NIST Chemistry WebBook:]
synonym: "Haynon" EXACT BRAND_NAME [ChemIDplus:]
synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-N,N-dimethylpropylamine" EXACT [ChemIDplus:]
synonym: "clorfeniramina" EXACT [ChemIDplus:]
synonym: "gamma-(4-chlorophenyl)-gamma-(2-pyridyl)propyldimethylamine" EXACT [ChemIDplus:]
synonym: "chlorophenylpyridamine" EXACT [ChemIDplus:]
synonym: "1-(p-chlorophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorpheniramine" EXACT [KEGG COMPOUND:]
synonym: "chlorphenamine" RELATED INN [KEGG DRUG:]
synonym: "2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "chlorphenaminum" EXACT INN [ChemIDplus:]
synonym: "clorfenamina" EXACT INN [ChemIDplus:]
synonym: "Chlorphenamin" EXACT [ChEBI:]
synonym: "Clofeniramina" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "chlorpheniraminum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOYKEARSMXGVTM-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Patent:US2567245 "Patent"
xref: Patent:US2676964 "Patent"
xref: Patent:US2766174 "Patent"
xref: KEGG COMPOUND:C06905 "KEGG COMPOUND"
xref: KEGG COMPOUND:132-22-9 "CAS Registry Number"
xref: KEGG DRUG:D07398 "KEGG DRUG"
xref: Beilstein:87362 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:132-22-9 "CAS Registry Number"
xref: SUBMITTER:DB01114 "DrugBank"
xref: ChemIDplus:132-22-9 "CAS Registry Number"
relationship: has_role CHEBI:50857
is_a: CHEBI:26421

[Term]
id: CHEBI:4464
name: dexchlorpheniramine
def: "A chlorphenamine that has formula C16H19ClN2." []
synonym: "dexchlorpheniramine" RELATED INN [KEGG DRUG:]
synonym: "(+)-chlorpheniramine" EXACT [NIST Chemistry WebBook:]
synonym: "dexclorfeniramina" EXACT INN [ChemIDplus:]
synonym: "Dapriton" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "dexchlorpheniraminum" EXACT INN [ChemIDplus:]
synonym: "d-chlorpheniramine" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Dexchlorpheniramine" EXACT [KEGG COMPOUND:]
synonym: "(S)-(+)-2-[p-chloro-alpha-[2-(dimethylamino)ethyl]benzyl]pyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C16H19ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOYKEARSMXGVTM-HNNXBMFYBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:87360 "Beilstein Registry Number"
xref: Patent:US3061517 "Patent"
xref: KEGG DRUG:D07803 "KEGG DRUG"
xref: KEGG COMPOUND:C06946 "KEGG COMPOUND"
xref: Beilstein:6483076 "Beilstein Registry Number"
xref: KEGG COMPOUND:25523-97-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:25523-97-1 "CAS Registry Number"
xref: ChemIDplus:25523-97-1 "CAS Registry Number"
is_a: CHEBI:52010
relationship: is_enantiomer_of CHEBI:52013

[Term]
id: CHEBI:52013
name: levochlorpheniramine
def: "A chlorphenamine that has formula C16H19ClN2." []
synonym: "l-chlorpheniramine" EXACT [ChEBI:]
synonym: "(3R)-3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-chlorpheniramine" EXACT [ChEBI:]
synonym: "C16H19ClN2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOYKEARSMXGVTM-OAHLLOKOBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:7570195 "Beilstein Registry Number"
xref: Beilstein:87361 "Beilstein Registry Number"
is_a: CHEBI:52010
relationship: is_enantiomer_of CHEBI:4464

[Term]
id: CHEBI:8249
name: piroxicam
alt_id: CHEBI:111968
def: "A benzothiazine that has formula C15H13N3O4S." []
synonym: "Piroxicam" EXACT [KEGG COMPOUND:]
synonym: "piroxicamum" EXACT INN [ChemIDplus:]
synonym: "Feldene" EXACT 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: "Pyroxycam" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-2-methyl-N-(2-pyridyl)-2H-1,2-benzothiazin-3-caboxyamid-1,1-dioxid" EXACT [ChemIDplus:]
synonym: "C15H13N3O4S" RELATED FORMULA [ChEBI:]
synonym: "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYSPLQLAKJAUJT-HCKMINDGCA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:36322-90-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01608 "KEGG COMPOUND"
xref: Beilstein:627692 "Beilstein Registry Number"
xref: Patent:US3591584 "Patent"
xref: ChemIDplus:36322-90-4 "CAS Registry Number"
xref: Patent:DE1943265 "Patent"
xref: DrugBank:DB00554 "DrugBank"
is_a: CHEBI:46899
relationship: has_role CHEBI:35480
relationship: has_role CHEBI:35472
relationship: has_role CHEBI:50630
is_a: CHEBI:26421

[Term]
id: CHEBI:132842
name: sulfapyridine
def: "A pyridine compound having a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "4-(2-Pyridinylsulfonyl)aniline" EXACT [DrugBank:]
synonym: "2-(p-Aminobenzenesulphonamido)pyridine" EXACT [ChemIDplus:]
synonym: "Solfapiridina" EXACT [ChemIDplus:]
synonym: "4-Amino-N,2-pyridinylbenzenesulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "N(1)-2-Pyridylsulfanilamide" EXACT [DrugBank:]
synonym: "Sulphapyridine" EXACT [DrugBank:]
synonym: "4-Amino-N-pyridin-2-yl-benzenesulfonamide" EXACT [ChEMBL:]
synonym: "4-[(2-Pyridylamino)sulfonyl]aniline" EXACT [DrugBank:]
synonym: "2-Sulfanilamidopyridin" EXACT [ChemIDplus:]
synonym: "4-amino-N-(pyridin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfapyridine" RELATED INN [KEGG DRUG:]
synonym: "2-Sulfanilamidopyridine" EXACT [DrugBank:]
synonym: "2-Sulfapyridine" EXACT [DrugBank:]
synonym: "sulfapiridina" EXACT INN [ChemIDplus:]
synonym: "2-Sulfanilylaminopyridine" EXACT [DrugBank:]
synonym: "sulfapyridinum" EXACT INN [ChemIDplus:]
synonym: "N(1)-Pyridylsulfanilamide" EXACT [DrugBank:]
synonym: "N-2-Pyridylsulfanilamide" EXACT [DrugBank:]
synonym: "C11H11N3O2S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GECHUMIMRBOMGK-YHMJCDSICL" EXACT InChIKey [ChEBI:]
xref: Beilstein:222065 "Beilstein Registry Number"
xref: ChemIDplus:144-83-2 "CAS Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: ChEMBL:17964793 "PubMed citation"
xref: ChEMBL:6136612 "PubMed citation"
xref: Gmelin:219135 "Gmelin Registry Number"
xref: Patent:GB512145 "Patent"
xref: Patent:US2275354 "Patent"
xref: ChEMBL:6993682 "PubMed citation"
xref: ChEMBL:7021831 "PubMed citation"
xref: DrugBank:144-83-2 "CAS Registry Number"
xref: KEGG DRUG:D02434 "KEGG DRUG"
xref: KEGG DRUG:144-83-2 "CAS Registry Number"
xref: DrugBank:DB00891 "DrugBank"
is_a: CHEBI:26421
relationship: has_functional_parent CHEBI:45373
relationship: has_role CHEBI:35441
relationship: has_role CHEBI:50177

[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" EXACT [ChemIDplus:]
synonym: "1-(p-bromophenyl)-1-(2-pyridyl)-3-dimethylaminopropane" EXACT [ChemIDplus:]
synonym: "3-(p-bromophenyl)-3-(2-pyridyl)-N,N-dimethylpropylamine" EXACT [ChemIDplus:]
synonym: "brompheniraminum" EXACT INN [ChemIDplus:]
synonym: "3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridinyl)-1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "bromfeniramina" EXACT INN [ChemIDplus:]
synonym: "Brompheniramine" EXACT [KEGG COMPOUND:]
synonym: "[3-(4-Bromo-phenyl)-3-pyridin-2-yl-propyl]-dimethyl-amine" EXACT [ChEMBL:]
synonym: "C16H19BrN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCC(c1ccc(Br)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDIGNSYAACHWNL-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07543 "KEGG DRUG"
xref: Patent:US2567245 "Patent"
xref: Patent:US2676964 "Patent"
xref: DrugBank:DB00835 "DrugBank"
xref: Beilstein:217066 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:86-22-6 "CAS Registry Number"
xref: ChemIDplus:86-22-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06857 "KEGG COMPOUND"
xref: KEGG COMPOUND:86-22-6 "CAS Registry Number"
xref: ChEMBL:6458703 "PubMed citation"
xref: ChEMBL:2579237 "PubMed citation"
xref: ChEMBL:9526560 "PubMed citation"
xref: ChEMBL:2570152 "PubMed citation"
is_a: CHEBI:26421
relationship: has_role CHEBI:37955
is_a: CHEBI:37141
relationship: has_role CHEBI:50857

[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" EXACT INN [ChemIDplus:]
synonym: "dexbrompheniraminum" EXACT INN [ChemIDplus:]
synonym: "dexbrompheniramine" RELATED INN [ChemIDplus:]
synonym: "(S)-brompheniramine" EXACT [ChEBI:]
synonym: "(+)-brompheniraminum" EXACT [ChEBI:]
synonym: "(S)-(+)-brompheniramine" EXACT [ChEBI:]
synonym: "d-brompheniramine" EXACT [ChemIDplus:]
synonym: "(3S)-3-(4-bromophenyl)-N,N-dimethyl-3-(pyridin-2-yl)propan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H19BrN2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDIGNSYAACHWNL-HNNXBMFYBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:9398916 "Beilstein Registry Number"
xref: Patent:US3061517 "Patent"
xref: DrugBank:DB00405 "DrugBank"
xref: ChemIDplus:132-21-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:132-21-8 "CAS Registry Number"
is_a: CHEBI:3183
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857

[Term]
id: CHEBI:26455
name: pyrroles
is_a: CHEBI:25693
is_a: CHEBI:38101

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLAYLOOJBAJIRU-YHMJCDSICN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6598349 "Beilstein Registry Number"
is_a: CHEBI:48420

[Term]
id: CHEBI:48416
name: olmesartan
alt_id: CHEBI:521145
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" 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" EXACT [IUPAC:]
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: "C24H26N6O3" RELATED FORMULA [ChEBI:]
synonym: "CCCc1nc(c(C(O)=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTRAEEWXHOVJFV-NEQLIHFBCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:144689-24-7 "CAS Registry Number"
xref: Beilstein:7502669 "Beilstein Registry Number"
xref: DrugBank:DB00275 "DrugBank"
is_a: CHEBI:48420

[Term]
id: CHEBI:4814
name: eprosartan
alt_id: CHEBI:154211
def: "A biphenylyltetrazole that has formula C23H24N2O4S." []
synonym: "(E)-2-butyl-1-(p-carboxybenzyl)-alpha-2-thenylimidazole-5-acrylic acid" EXACT [ChemIDplus:]
synonym: "(E)-alpha{[2-butyl-1-[(4-carboxyphenyl)methyl]-1H-imidazole-5-yl]methylene}-2-thiopheneproprionic acid" EXACT [IUPHAR:]
synonym: "(E)-3-[2-n-butyl-1-{(4-carboxyphenyl)methyl}-1H-imidazol-5-yl]-2-(2-thienyl)methyl-2-propenoic acid" EXACT [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: "C23H24N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCc1ncc(\\C=C(/Cc2cccs2)C(O)=O)n1Cc1ccc(cc1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h26,28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OROAFUQRIXKEMV-GSKVCIOQDU" EXACT InChIKey [ChEBI:]
xref: Patent:EP403159 "Patent"
xref: DrugBank:DB00876 "DrugBank"
xref: KEGG COMPOUND:C07467 "KEGG COMPOUND"
xref: ChemIDplus:133040-01-4 "CAS Registry Number"
xref: Beilstein:4338002 "Beilstein Registry Number"
xref: KEGG DRUG:D04040 "KEGG DRUG"
xref: KEGG COMPOUND:133040-01-4 "CAS Registry Number"
xref: Patent:US5185351 "Patent"
relationship: has_role CHEBI:35674
is_a: CHEBI:48420

[Term]
id: CHEBI:5959
name: irbesartan
alt_id: CHEBI:521066
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" EXACT [IUPAC:]
synonym: "Avapro" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "BMS 186295" EXACT [ChemIDplus:]
synonym: "irbesartan" RELATED INN [ChemIDplus:]
synonym: "Irbesartan" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOSHYTLCDANDAN-LELJVTLKCS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00523 "KEGG DRUG"
xref: DrugBank:DB01029 "DrugBank"
xref: KEGG COMPOUND:C07469 "KEGG COMPOUND"
xref: ChemIDplus:138402-11-6 "CAS Registry Number"
xref: Patent:US5270317 "Patent"
xref: KEGG COMPOUND:138402-11-6 "CAS Registry Number"
xref: Beilstein:6620400 "Beilstein Registry Number"
xref: Patent:WO9114679 "Patent"
relationship: has_role CHEBI:35674
is_a: CHEBI:48420

[Term]
id: CHEBI:6541
name: losartan
alt_id: CHEBI:508842
def: "A biphenylyltetrazole that has formula C22H23ClN6O." []
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" EXACT [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" EXACT [IUPHAR:]
synonym: "C22H23ClN6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSIFNNKUMBGKDQ-LNNLXFCOCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07072 "KEGG COMPOUND"
xref: DrugBank:DB00678 "DrugBank"
xref: Patent:EP253310 "Patent"
xref: KEGG COMPOUND:114798-26-4 "CAS Registry Number"
xref: Beilstein:4770867 "Beilstein Registry Number"
xref: Patent:US5138069 "Patent"
xref: ChemIDplus:114798-26-4 "CAS Registry Number"
relationship: has_role CHEBI:35674
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" EXACT [KEGG DRUG:]
synonym: "2-propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCTFTBCZZUBAKN-LELJVTLKCB" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01922 "KEGG DRUG"
xref: ChemIDplus:153804-05-8 "CAS Registry Number"
xref: Beilstein:8171170 "Beilstein Registry Number"
relationship: has_role CHEBI:35674
is_a: CHEBI:48420

[Term]
id: CHEBI:9434
name: telmisartan
alt_id: CHEBI:216949
def: "A biphenylyltetrazole that has formula C33H30N4O2." []
synonym: "Micardis" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "BIBR 277" EXACT [DrugBank:]
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" EXACT [IUPAC:]
synonym: "4'-((4-methyl-6-(1-methyl-2-benzimidazolyl)-2-propyl-1-benzimidazolyl)methyl)-2-biphenylcarboxylic acid" EXACT [ChemIDplus:]
synonym: "4'-[(1,4'-dimethyl-2'propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic acid" EXACT [IUPHAR:]
synonym: "4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "C33H30N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)-c1nc2ccccc2n1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h38H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMMXLENWKUUMAY-GLAYEKRECL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00966 "DrugBank"
xref: Patent:EP502314 "Patent"
xref: ChemIDplus:144701-48-4 "CAS Registry Number"
xref: KEGG DRUG:D00627 "KEGG DRUG"
xref: KEGG COMPOUND:C07710 "KEGG COMPOUND"
xref: Beilstein:6624054 "Beilstein Registry Number"
xref: KEGG COMPOUND:144701-48-4 "CAS Registry Number"
relationship: has_role CHEBI:35674
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" EXACT [IUPAC:]
synonym: "Diovan" EXACT [KEGG DRUG:]
synonym: "valsartan" RELATED INN [ChemIDplus:]
synonym: "(S)-N-valeryl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]-methyl}-valine" EXACT [IUPHAR:]
synonym: "N-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine" EXACT [ChemIDplus:]
synonym: "C24H29N5O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCCCC(=O)N(Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)[C@@H](C(C)C)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACWBQPMHZXGDFX-XGLYSIDGDV" EXACT InChIKey [ChEBI:]
xref: Patent:EP443983 "Patent"
xref: ChemIDplus:137862-53-4 "CAS Registry Number"
xref: DrugBank:DB00177 "DrugBank"
xref: KEGG DRUG:D00400 "KEGG DRUG"
xref: Beilstein:7754038 "Beilstein Registry Number"
xref: Patent:US5399578 "Patent"
relationship: has_role CHEBI:35674
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:7586
name: nitro blue tetrazolium(2+)
def: "A tetrazole 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPXMTWWFLBLUCD-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:3901982 "Beilstein Registry Number"
xref: Beilstein:4121666 "Beilstein Registry Number"
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" EXACT INN [ChemIDplus:]
synonym: "2-chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulfanilamide" EXACT [ChemIDplus:]
synonym: "Diart" EXACT [KEGG DRUG:]
synonym: "azosemide" RELATED INN [KEGG DRUG:]
synonym: "5-(4'-chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole" EXACT [ChemIDplus:]
synonym: "azosemidum" EXACT INN [ChemIDplus:]
synonym: "C12H11ClN6O2S2" RELATED FORMULA [ChEBI:]
synonym: "NS(=O)(=O)c1cc(c(NCc2cccs2)cc1Cl)-c3nnn[nH]3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMEDEBAJARCKCT-CDZRGBSPCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1178491 "Beilstein Registry Number"
xref: Patent:US3665002 "Patent"
xref: KEGG DRUG:D01323 "KEGG DRUG"
xref: Patent:DE1815922 "Patent"
xref: ChemIDplus:27589-33-9 "CAS Registry Number"
xref: KEGG COMPOUND:27589-33-9 "CAS Registry Number"
is_a: CHEBI:35689

[Term]
id: CHEBI:35727
name: triazoles
synonym: "triazole compounds" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:6076
name: itraconazole
alt_id: CHEBI:127986
def: "A dioxolane that has formula C35H38Cl2N8O4." []
synonym: "Sporanox (TN)" EXACT [KEGG DRUG:]
synonym: "Itrizole (TN)" EXACT [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" EXACT [ChemIDplus:]
synonym: "C35H38Cl2N8O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHVPQPYKVGDNFY-ZPGVKDDIBW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00350 "KEGG DRUG"
xref: ChemIDplus:84625-61-6 "CAS Registry Number"
xref: KEGG DRUG:84625-61-6 "CAS Registry Number"
relationship: has_role CHEBI:35718
is_a: CHEBI:35727
is_a: CHEBI:39430
is_a: CHEBI:46848

[Term]
id: CHEBI:38000
name: uniconazole
alt_id: CHEBI:325334
def: "A secondary alcohol that has formula C15H18ClN3O." []
synonym: "(E)-(+-)-beta-((4-chlorophenyl)methylene)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol" EXACT [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" EXACT [ChemIDplus:]
synonym: "C15H18ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)C(O)C(\\n1cncn1)=C/c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNWVFADWVLCOPU-MDWZMJQEBY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:83657-22-1 "CAS Registry Number"
xref: Beilstein:7517240 "Beilstein Registry Number"
relationship: has_role CHEBI:35219
is_a: CHEBI:35727
is_a: CHEBI:35681
is_a: CHEBI:36683

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N3/c1-2-4-8(5-3-1)11-7-9-6-10-11/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CGRLXLHYYDSTKR-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:116495 "Beilstein Registry Number"
xref: ChemIDplus:13423-60-4 "CAS Registry Number"
is_a: CHEBI:35727

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCDMYEHBRNFUQG-XWKXFZRBCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:608488 "Beilstein Registry Number"
is_a: CHEBI:33854
relationship: is_tautomer_of CHEBI:38965
relationship: has_parent_hydride CHEBI:38967

[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: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: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" EXACT [KEGG COMPOUND:]
synonym: "3,5-bis(2-hydroxyphenyl)-1-phenyl-1H-1,2,4-triazole" EXACT [ChEBI:]
synonym: "2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "decarboxydeferasirox" EXACT [ChEBI:]
synonym: "C20H15N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSVXKCSZMLMPBW-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4541552 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11569 "KEGG COMPOUND"
is_a: CHEBI:35727
is_a: CHEBI:33853

[Term]
id: CHEBI:49005
name: deferasirox
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" EXACT [ChemIDplus:]
synonym: "ICL 670" EXACT [ChemIDplus:]
synonym: "deferasiroxum" EXACT INN [ChemIDplus:]
synonym: "Exjade" EXACT BRAND_NAME [DrugBank:]
synonym: "C21H15N3O4" RELATED FORMULA [ChemIDplus:]
synonym: "OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOFQWVMAQOTZIW-LELJVTLKCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:201530-41-8 "CAS Registry Number"
xref: Beilstein:8442898 "Beilstein Registry Number"
xref: DrugBank:DB01609 "DrugBank"
relationship: has_functional_parent CHEBI:855
relationship: has_role CHEBI:38157

[Term]
id: CHEBI:6413
name: letrozole
alt_id: CHEBI:474548
def: "A triazole that has formula C17H11N5." []
synonym: "Femara" EXACT BRAND_NAME [DrugBank:]
synonym: "Letrozol" EXACT [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(c2ccc(cc2)C#N)n3cncn3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPJKCIUCZWXJDR-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:6813913 "Beilstein Registry Number"
xref: Patent:US4978672 "Patent"
xref: DrugBank:DB01006 "DrugBank"
xref: Patent:EP236940 "Patent"
xref: KEGG DRUG:D00964 "KEGG DRUG"
xref: ChemIDplus:112809-51-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08163 "KEGG COMPOUND"
xref: KEGG COMPOUND:112809-51-5 "CAS Registry Number"
is_a: CHEBI:35727
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50790
is_a: CHEBI:18379

[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: "(alphaR,betaS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" EXACT [ChemIDplus:]
synonym: "voriconazole" RELATED INN [KEGG DRUG:]
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: "(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol" EXACT [ChEBI:]
synonym: "VCZ" EXACT [DrugBank:]
synonym: "C16H14F3N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCEHBSKCWLPMDN-MGPLVRAMBL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:137234-62-9 "CAS Registry Number"
xref: Beilstein:7694998 "Beilstein Registry Number"
xref: ChemIDplus:137234-62-9 "CAS Registry Number"
xref: Patent:EP440372 "Patent"
xref: DrugBank:DB00582 "DrugBank"
xref: KEGG COMPOUND:C07622 "KEGG COMPOUND"
xref: Patent:US5278175 "Patent"
xref: DrugBank:137234-62-9 "CAS Registry Number"
xref: KEGG DRUG:D00578 "KEGG DRUG"
xref: KEGG COMPOUND:137234-62-9 "CAS Registry Number"
is_a: CHEBI:37143
is_a: CHEBI:39447
is_a: CHEBI:35727
relationship: has_role CHEBI:35718

[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" EXACT [ChemIDplus:]
synonym: "anastrozole" RELATED INN [KEGG DRUG:]
synonym: "Anastrozol" EXACT [DrugBank:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBBLVLTVTVSKRW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:120511-73-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08159 "KEGG COMPOUND"
xref: KEGG DRUG:D00960 "KEGG DRUG"
xref: ChemIDplus:120511-73-1 "CAS Registry Number"
xref: DrugBank:DB01217 "DrugBank"
xref: Beilstein:8005958 "Beilstein Registry Number"
xref: Patent:EP296749 "Patent"
xref: Patent:US4935437 "Patent"
xref: KEGG COMPOUND:120511-73-1 "CAS Registry Number"
xref: DrugBank:120511-73-1 "CAS Registry Number"
is_a: CHEBI:35727
is_a: CHEBI:18379
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50790

[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" EXACT [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" EXACT [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" EXACT [SUBMITTER:]
synonym: "2-Methyl-4,5-dihydro-1,3-oxazole" EXACT [NIST Chemistry WebBook:]
synonym: "2-Methyloxazoline" EXACT [NIST Chemistry WebBook:]
synonym: "C4H7NO" RELATED FORMULA [ChEBI:]
synonym: "CC1=NCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUXJXWKCUUWCLX-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1120-64-5 "CAS Registry Number"
xref: Gmelin:1565247 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1120-64-5 "CAS Registry Number"
xref: Beilstein:104227 "Beilstein Registry Number"
is_a: CHEBI:38327

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYLMURYPGCSIQM-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35358
is_a: CHEBI:46812
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "LysoSensor YellowBlue DND-160" EXACT [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: "PDMPO" EXACT [ChEBI:]
synonym: "C20H22N4O3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCNC(=O)COc1ccc(cc1)-c1ncc(o1)-c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPIXXMOFBZXOQR-QWOVJGMICE" EXACT InChIKey [ChEBI:]
xref: Beilstein:10579934 "Beilstein Registry Number"
is_a: CHEBI:46812
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "1,4-Bis(5-phenyloxazol-2-yl)benzene" EXACT [ChemIDplus:]
synonym: "2,2'-p-Phenylenebis(5-phenyloxazole)" EXACT [ChemIDplus:]
synonym: "C24H16N2O2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)-c1ncc(o1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MASVCBBIUQRUKL-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1806-34-4 "CAS Registry Number"
xref: Beilstein:325741 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1806-34-4 "CAS Registry Number"
is_a: CHEBI:46812
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "isoxazoles" EXACT [ChEBI:]
is_a: CHEBI:35790

[Term]
id: CHEBI:429386
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
alt_id: CHEBI:41679
is_a: CHEBI:38275
is_a: CHEBI:55373

[Term]
id: CHEBI:38713
name: 5-phenylisoxazol-3-ol
def: "An aromatic alcohol that has formula C9H7NO2." []
synonym: "5-phenylisoxazol-3(2H)-one" EXACT [ChEBI:]
synonym: "5-Phenyl-3(2H)-isoxazolone" EXACT [ChemIDplus:]
synonym: "5-phenyl-1,2-oxazol-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO2" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cc(on1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFVFIJAYAFTQRB-WXRBYKJCCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:743259 "Beilstein Registry Number"
xref: ChemIDplus:939-05-9 "CAS Registry Number"
is_a: CHEBI:33854
is_a: CHEBI:55373

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NO5S/c1-3-2-4(5-9-3)10-11(6,7)8/h2H,1H3,(H,6,7,8)/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQDUXWSGZLYVCI-BRMMOCHJCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11105 "KEGG COMPOUND"
xref: Beilstein:1107973 "Beilstein Registry Number"
is_a: CHEBI:37839
is_a: CHEBI:55373

[Term]
id: CHEBI:139781
name: 3-\{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl\}-5-trifluoromethyl-1,2,4-oxadiazole
alt_id: CHEBI:46479
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
alt_id: CHEBI:100659
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" EXACT [MSDchem:]
synonym: "Win 53338" EXACT [ChemIDplus:]
synonym: "Win-53338" EXACT [ChemIDplus:]
synonym: "C18H21ClN2O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(CCCCCOc2ccc(cc2Cl)C2=NCCO2)on1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCSKOFQQCWLGMV-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3627109 "Beilstein Registry Number"
xref: ChemIDplus:98033-68-2 "CAS Registry Number"
xref: MSDchem:W33 "MSDchem"
xref: CiteXplore:1318384 "PubMed citation"
is_a: CHEBI:55373
is_a: CHEBI:36683
relationship: has_role CHEBI:22587

[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" EXACT [ChemIDplus:]
synonym: "Gantanol (TN)" RELATED [KEGG DRUG:]
synonym: "3-(p-Aminophenylsulfonamido)-5-methylisoxazole" EXACT [ChemIDplus:]
synonym: "SMX" EXACT [ChEBI:]
synonym: "3-Sulfanilamido-5-methylisoxazole" EXACT [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 [KEGG COMPOUND:]
synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLKIGFTWXXRPMT-NDKGDYFDCV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11350866 "PubMed citation"
xref: KEGG COMPOUND:C07315 "KEGG COMPOUND"
xref: ChemIDplus:723-46-6 "CAS Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: DrugBank:DB01015 "DrugBank"
xref: CiteXplore:10843725 "PubMed citation"
xref: CiteXplore:7534104 "PubMed citation"
xref: KEGG COMPOUND:723-46-6 "CAS Registry Number"
xref: Gmelin:226453 "Gmelin Registry Number"
xref: DrugBank:723-46-6 "CAS Registry Number"
xref: CiteXplore:15588915 "PubMed citation"
xref: CiteXplore:7798534 "PubMed citation"
xref: KEGG DRUG:D00447 "KEGG DRUG"
xref: CiteXplore:313909 "PubMed citation"
xref: CiteXplore:7602118 "PubMed citation"
xref: ChEMBL:8632413 "PubMed citation"
xref: ChEMBL:3906132 "PubMed citation"
xref: ChEMBL:10969989 "PubMed citation"
xref: ChEMBL:17158933 "PubMed citation"
xref: ChEMBL:17311370 "PubMed citation"
xref: ChEMBL:6864729 "PubMed citation"
xref: ChEMBL:7731020 "PubMed citation"
xref: ChEMBL:10891117 "PubMed citation"
xref: ChEMBL:17110110 "PubMed citation"
xref: ChEMBL:7490723 "PubMed citation"
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:35441
relationship: has_functional_parent CHEBI:45373
is_a: CHEBI:35358
is_a: CHEBI:55373
relationship: has_role CHEBI:53000

[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" EXACT [ChEBI:]
synonym: "4-(Hydroxyamino)-N-(5-methyl-3-isoxazolyl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "Smx-HA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJAMPGKHIZXVFJ-NDKGDYFDCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6336217 "Beilstein Registry Number"
xref: CiteXplore:11350866 "PubMed citation"
xref: CiteXplore:10843725 "PubMed citation"
xref: ChemIDplus:114438-33-4 "CAS Registry Number"
xref: CiteXplore:15588915 "PubMed citation"
is_a: CHEBI:35358
is_a: CHEBI:55373
relationship: has_role CHEBI:25212
relationship: has_functional_parent CHEBI:9332
relationship: has_functional_parent CHEBI:45373

[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" EXACT [ChEBI:]
synonym: "N-(5-Methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide" EXACT [ChemIDplus:]
synonym: "4-Nitrososulfamethoxazole" EXACT [ChemIDplus:]
synonym: "nitroso sulphamethoxazole" EXACT [ChEBI:]
synonym: "C10H9N3O4S" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHNQGDUYHCZZPT-NDKGDYFDCE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11350866 "PubMed citation"
xref: Beilstein:6338308 "Beilstein Registry Number"
xref: CiteXplore:10843725 "PubMed citation"
xref: CiteXplore:15588915 "PubMed citation"
xref: ChemIDplus:131549-85-4 "CAS Registry Number"
is_a: CHEBI:55373
is_a: CHEBI:35358
relationship: has_role CHEBI:25212
relationship: has_functional_parent CHEBI:9332
is_a: CHEBI:45373
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" EXACT [ChemIDplus:]
synonym: "sulfamethoxazole acetate" EXACT [ChEBI:]
synonym: "Gantanol (TN)" RELATED [KEGG DRUG:]
synonym: "N-{4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl}acetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylsulfamethoxazole" EXACT [KEGG COMPOUND:]
synonym: "N(4)-Acetylsulfisomezole" EXACT [ChemIDplus:]
synonym: "SMX-acetate" EXACT [ChEBI:]
synonym: "N4-Acetylsulfamethoxazole" EXACT [ChemIDplus:]
synonym: "4'-((5-Methyl-3-isoxazolyl)sulfamoyl)acetanilide" EXACT [ChemIDplus:]
synonym: "Sulfisomezole-N(4)-acetate" EXACT [ChemIDplus:]
synonym: "C12H13N3O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)on1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXPIUNZCALHVBA-YENFCIRVCT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:21312-10-7 "CAS Registry Number"
xref: CiteXplore:10843725 "PubMed citation"
xref: KEGG DRUG:D01601 "KEGG DRUG"
xref: KEGG COMPOUND:C13061 "KEGG COMPOUND"
xref: Beilstein:285801 "Beilstein Registry Number"
xref: KEGG COMPOUND:21312-10-7 "CAS Registry Number"
xref: ChemIDplus:21312-10-7 "CAS Registry Number"
is_a: CHEBI:55373
is_a: CHEBI:35358
relationship: has_role CHEBI:25212
relationship: has_functional_parent CHEBI:9332
relationship: has_functional_parent CHEBI:45373

[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: "2-(p-Aminobenzolsulfonamido)-4,5-dimethyloxazol" EXACT [ChemIDplus:]
synonym: "4,5-Dimethyl-2-sulfanilamidooxazole" EXACT [ChemIDplus:]
synonym: "sulfamoxol" EXACT INN [ChemIDplus:]
synonym: "sulfamoxolum" EXACT INN [ChemIDplus:]
synonym: "p-Aminobenzenesulfonyl-2-amino-4,5-dimethyloxazole" EXACT [ChemIDplus:]
synonym: "N(sup 1)-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" EXACT [ChemIDplus:]
synonym: "2-(p-Aminobenzenesulfonamido)-4,5-dimethyloxazole" EXACT [ChemIDplus:]
synonym: "N1-(4,5-Dimethyl-2-oxazolyl)sulfanilamide" EXACT [ChemIDplus:]
synonym: "Sulfadimethyloxazole" EXACT [ChemIDplus:]
synonym: "4-amino-N-(4,5-dimethyl-1,3-oxazol-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxasulfa" EXACT [ChemIDplus:]
synonym: "Sulphamoxole" EXACT [ChemIDplus:]
synonym: "4-Amino-N-(4,5-dimethyl-2-oxazolyl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "C11H13N3O3S" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYFLXLSBHQBMFT-YHMJCDSICT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:729-99-7 "CAS Registry Number"
xref: CiteXplore:9886437 "PubMed citation"
xref: NIST Chemistry WebBook:729-99-7 "CAS Registry Number"
xref: CiteXplore:3237218 "PubMed citation"
xref: Beilstein:248434 "Beilstein Registry Number"
xref: KEGG DRUG:D02516 "KEGG DRUG"
is_a: CHEBI:35358
is_a: CHEBI:35790
relationship: has_role CHEBI:22582

[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" EXACT [ChEBI:]
is_a: CHEBI:35622

[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: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: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:9753
name: troglitazone
alt_id: CHEBI:100666
def: "A chromane that has formula C24H27NO5S." []
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: "Rezulin (TN)" EXACT [KEGG DRUG:]
synonym: "(+-)-all-rac-5-(p-((6-Hydroxy-2,5,7,8-tetramethyl-2-chromanyl)methoxy)benzyl)-2,4-thiazolidinedione" EXACT [ChemIDplus:]
synonym: "5-(4-(6-Hydroxy-2,5,7,8-tetramethylchroman-2-ylmethoxy)benzyl)thiazolidine-2,4-dione" EXACT [ChemIDplus:]
synonym: "troglitazonum" EXACT INN [ChEBI:]
synonym: "troglitazona" EXACT INN [ChEBI:]
synonym: "troglitazone" RELATED INN [ChEBI:]
synonym: "Romglizone" EXACT [ChemIDplus:]
synonym: "Troglitazone" EXACT [KEGG DRUG:]
synonym: "C24H27NO5S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1c(C)c2OC(C)(CCc2c(C)c1O)COc1ccc(CC2SC(=O)NC2=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXPHKUHSUJUWKP-LNNLXFCOCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:4338399 "Beilstein Registry Number"
xref: DrugBank:DB00197 "DrugBank"
xref: Patent:US4572912 "Patent"
xref: KEGG DRUG:D00395 "KEGG DRUG"
xref: KEGG DRUG:97322-87-7 "CAS Registry Number"
xref: ChemIDplus:97322-87-7 "CAS Registry Number"
relationship: has_role CHEBI:35526
relationship: has_role CHEBI:22586
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:35623
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:507719
name: (5S)-5-\{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl\}isothiazolidin-3-one 1,1-dioxide
alt_id: CHEBI:42369
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: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: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:43626
name: latrunculin A
is_a: CHEBI:46733
is_a: CHEBI:48891

[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: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" EXACT [ChEBI:]
is_a: CHEBI:26407

[Term]
id: CHEBI:23763
name: pyrroline
synonym: "pyrrolines" EXACT [ChEBI:]
synonym: "dihydropyrrole" EXACT [ChemIDplus:]
synonym: "pyrroline" EXACT [ChemIDplus:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:28350-87-0 "CAS Registry Number"
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:20198
name: 3-pyrroline
def: "A pyrroline that has formula C4H7N." []
synonym: "Delta(3)-pyrroline" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-pyrroline" EXACT [ChemIDplus:]
synonym: "2,5-dihydropyrrole" EXACT [NIST Chemistry WebBook:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C1NCC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVQIKJMSUIMUDI-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:103173 "Beilstein Registry Number"
xref: Gmelin:25676 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:109-96-6 "CAS Registry Number"
xref: ChemIDplus:109-96-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=NC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:485825 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:5724-81-2 "CAS Registry Number"
xref: ChemIDplus:5724-81-2 "CAS Registry Number"
xref: Beilstein:103165 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "2,3-dihydro-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSEBUVRVKCANEP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1633583 "Beilstein Registry Number"
is_a: CHEBI:23763

[Term]
id: CHEBI:36781
name: 1-pyrrolinium
def: "A pyrroline that has formula C4H8N." []
synonym: "3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8N" RELATED FORMULA [ChEBI:]
synonym: "C1CC=[NH+]C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2/p+1/fC4H8N/h5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZVJHJDDKYZXRJI-KSRNDBQJCD" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:19092
is_a: CHEBI:23763

[Term]
id: CHEBI:27435
name: 1-methylpyrrolinium
alt_id: CHEBI:19069
alt_id: CHEBI:647
synonym: "1-methyl-Delta(1)-pyrrolinium" EXACT [ChemIDplus:]
synonym: "1-methyl-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-methylpyrrolinium" EXACT [ChemIDplus:]
synonym: "1-Methylpyrrolinium" EXACT [KEGG COMPOUND:]
synonym: "C5H10N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[N+]1=CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDWZAOGDOVQOLD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1634266 "Beilstein Registry Number"
xref: ChemIDplus:16032-02-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06178 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:36781

[Term]
id: CHEBI:18961
name: 1-(3-aminopropyl)pyrrolinium
synonym: "1-(3-aminopropyl)-3,4-dihydro-2H-pyrrolium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15N2" RELATED FORMULA [ChEBI:]
synonym: "NCCC[N+]1=CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15N2/c8-4-3-7-9-5-1-2-6-9/h5H,1-4,6-8H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWGWVCORJJKREY-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
relationship: has_parent_hydride CHEBI:36781

[Term]
id: CHEBI:37949
name: azacycloalkane
synonym: "azacycloalkanes" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5N/c1-2-3-1/h3H,1-2H2/p+1/fC2H6N/h3H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NOWKCMXCCJGMRR-HQYRAOGDCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:322803 "Gmelin Registry Number"
is_a: CHEBI:37949
relationship: is_conjugate_acid_of CHEBI:30969
is_a: CHEBI:50946

[Term]
id: CHEBI:38081
name: dithiole
synonym: "dithioles" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38106

[Term]
id: CHEBI:48860
name: 1,3-dithiole
synonym: "1,3-dithioles" EXACT [ChEBI:]
is_a: CHEBI:38081

[Term]
id: CHEBI:48859
name: 1,2-dithiole
synonym: "1,2-dithioles" EXACT [ChEBI:]
is_a: CHEBI:38081

[Term]
id: CHEBI:50866
name: 3H-1,2-dithiole-3-thione
alt_id: CHEBI:400818
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" EXACT [ChemIDplus:]
synonym: "1,2-dithiole-3-thione" EXACT [ChemIDplus:]
synonym: "C3H2S3" RELATED FORMULA [ChEBI:]
synonym: "S=C1SSC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2S3/c4-3-1-2-5-6-3/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZENMJMJWQSSNJ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:534-25-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:534-25-8 "CAS Registry Number"
xref: Beilstein:106380 "Beilstein Registry Number"
is_a: CHEBI:48859

[Term]
id: CHEBI:38099
name: thiadiazoles
is_a: CHEBI:25693

[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:536403
name: 1-(5-amino-1,3,4-thiadiazol-2-yl)-1,1-difluoromethanesulfonamide
alt_id: CHEBI:42400
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:100971
name: 5-amino-1,3,4-thiadiazole-2-sulfonamide
alt_id: CHEBI:39704
is_a: CHEBI:35358
is_a: CHEBI:38099

[Term]
id: CHEBI:210180
name: 5-\{[(4-amino-3-chloro-5-fluorophenyl)sulfonyl]amino\}-1,3,4-thiadiazole-2-sulfonamide
alt_id: CHEBI:47065
is_a: CHEBI:36683
is_a: CHEBI:37143
is_a: CHEBI:38099
is_a: CHEBI:35358

[Term]
id: CHEBI:9331
name: sulfamethizole
alt_id: CHEBI:304115
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" EXACT BRAND_NAME [DrugBank:]
synonym: "sulfametizol" EXACT INN [ChemIDplus:]
synonym: "sulfamethizolum" EXACT INN [ChemIDplus:]
synonym: "sulfamethizol" EXACT INN [ChEBI:]
synonym: "C9H10N4O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VACCAVUAMIDAGB-NDKGDYFDCM" EXACT InChIKey [ChEBI:]
xref: Patent:US2447702 "Patent"
xref: KEGG DRUG:D00870 "KEGG DRUG"
xref: Beilstein:255002 "Beilstein Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: ChemIDplus:144-82-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08050 "KEGG COMPOUND"
xref: DrugBank:DB00576 "DrugBank"
relationship: has_role CHEBI:22582
relationship: has_role CHEBI:50502
is_a: CHEBI:35358
is_a: CHEBI:38099

[Term]
id: CHEBI:38102
name: triazines
def: "Compounds based on a triazine skeleton." []
is_a: CHEBI:38101
is_a: CHEBI:25693

[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" EXACT [ChEBI:]
is_a: CHEBI:38102

[Term]
id: CHEBI:38059
name: 1,3,5-triazine herbicide
synonym: "triazine herbicides" EXACT [ChEBI:]
synonym: "s-triazine herbicides" EXACT [ChEBI:]
synonym: "Triazinherbizid" EXACT [ChEBI:]
relationship: has_role CHEBI:24527
is_a: CHEBI:26588

[Term]
id: CHEBI:38061
name: methylthio-1,3,5-triazine herbicide
synonym: "methylthiotriazine herbicides" EXACT [ChEBI:]
synonym: "methylthio-s-triazine herbicides" EXACT [ChEBI:]
synonym: "methylthiotriazine herbicide" EXACT [ChEBI:]
is_a: CHEBI:38059
is_a: CHEBI:38174
relationship: has_functional_parent CHEBI:38928

[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" EXACT [ChemIDplus:]
synonym: "N-(1,1-dimethylethyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)triazine" EXACT [UM-BBD:]
synonym: "N-(tert-butyl)-N'-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [ChEBI:]
synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "Terbutryne" EXACT [ChemIDplus:]
synonym: "terbutryn" EXACT [UM-BBD:]
synonym: "2-(tert-butylamino)-4-(ethylamino)-6-(methylthio)-s-triazine" EXACT [ChEBI:]
synonym: "2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE" EXACT [MSDchem:]
synonym: "C10H19N5S" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(NC(C)(C)C)nc(SC)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IROINLKCQGIITA-KNVRETAMCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:611817 "Beilstein Registry Number"
xref: ChEBI:c0256 "UM-BBD compID"
xref: NIST Chemistry WebBook:886-50-0 "CAS Registry Number"
xref: ChemIDplus:886-50-0 "CAS Registry Number"
xref: MSDchem:MST "MSDchem"
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'-bis(1-methylethyl)-6-methylthio-1,3,5-triazine-2,4-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-diisopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [ChEBI:]
synonym: "2-(methylthio)-4,6-bis(isopropylamino)-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "6-(methylsulfanyl)-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prometryne" EXACT [ChemIDplus:]
synonym: "Prometryn" EXACT [UM-BBD:]
synonym: "C10H19N5S" RELATED FORMULA [ChEBI:]
synonym: "CSc1nc(NC(C)C)nc(NC(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAEVYOVXGOFMJO-WYCIUFAECN" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0255 "UM-BBD compID"
xref: Gmelin:1044597 "Gmelin Registry Number"
xref: Beilstein:613575 "Beilstein Registry Number"
xref: ChemIDplus:7287-19-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7287-19-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Ametrex" EXACT [ChemIDplus:]
synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine" EXACT [UM-BBD:]
synonym: "Evik" EXACT [ChemIDplus:]
synonym: "2-ethylamino-4-isopropylamino-6-methylmercapto-s-triazine" EXACT [ChemIDplus:]
synonym: "Gesapax" EXACT [ChemIDplus:]
synonym: "ametryn" EXACT [UM-BBD:]
synonym: "N-ethyl-N'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [ChEBI:]
synonym: "N-ethyl-N'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(methylthio)-4-(ethylamino)-6-(isopropylamino)-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "N-ethyl-6-(methylsulfanyl)-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ametryne" EXACT [ChemIDplus:]
synonym: "C9H17N5S" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(NC(C)C)nc(SC)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQVYBGPQFYCBGX-PZWAIHAUCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:834-12-8 "CAS Registry Number"
xref: UM-BBD:c0260 "UM-BBD compID"
xref: NIST Chemistry WebBook:834-12-8 "CAS Registry Number"
xref: Beilstein:613099 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2,4-Di(ethylamino)-6-methylthio-1,3,5-triazine" EXACT [KEGG COMPOUND:]
synonym: "2,4-bis(ethylamino)-6-(methylthio)-s-triazine" EXACT [ChemIDplus:]
synonym: "Gy-Bon" EXACT [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: "2-methylthio-4,6-bis(ethylamino)-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "N(2),N(4)-diethyl-6-methylthio-1,3,5-triazine-2,4-diamine" EXACT [ChemIDplus:]
synonym: "2-methylthio-4,6-bis(ethylamino)-s-triazine" EXACT [ChemIDplus:]
synonym: "N,N'-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "C8H15N5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(NCC)nc(SC)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGLWZSOBALDPEK-XMBMESGPCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1014-70-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:1014-70-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14457 "KEGG COMPOUND"
xref: Beilstein:11728 "Beilstein Registry Number"
xref: KEGG COMPOUND:1014-70-6 "CAS Registry Number"
is_a: CHEBI:38061
is_a: CHEBI:38170

[Term]
id: CHEBI:38065
name: chloro-1,3,5-triazine herbicide
synonym: "chlorotriazine herbicide" EXACT [ChEBI:]
synonym: "chlorotriazine herbicides" EXACT [ChEBI:]
synonym: "chloro-s-triazine herbicides" EXACT [ChEBI:]
is_a: CHEBI:38059
relationship: has_functional_parent CHEBI:27726

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Bladex" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "2-([4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino)-2-methylpropanenitrile" EXACT [NIST Chemistry WebBook:]
synonym: "C9H13ClN6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(Cl)nc(NC(C)(C)C#N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MZZBPDKVEFVLFF-KSKJGAJJCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14299 "KEGG COMPOUND"
xref: KEGG COMPOUND:21725-46-2 "CAS Registry Number"
xref: UM-BBD:c0176 "UM-BBD compID"
xref: Beilstein:615509 "Beilstein Registry Number"
xref: ChemIDplus:21725-46-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:21725-46-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUCVBFHDSFSEIK-DXIHCBRPCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:617495 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:38069
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" EXACT [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" EXACT [MSDchem:]
synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(Cl)nc(N[C@](C)(CC)C#N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUCVBFHDSFSEIK-QCRMGFIDDH" EXACT InChIKey [ChEBI:]
xref: MSDchem:CET "MSDchem"
is_a: CHEBI:30265
relationship: is_enantiomer_of CHEBI:48786

[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" EXACT [MSDchem:]
synonym: "(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "DG-420314" EXACT [PDB:]
synonym: "C10H15ClN6" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(Cl)nc(N[C@@](C)(CC)C#N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUCVBFHDSFSEIK-LPOLGCAMDV" EXACT InChIKey [ChEBI:]
xref: MSDchem:CEB "MSDchem"
is_a: CHEBI:30265
relationship: is_enantiomer_of CHEBI:48790

[Term]
id: CHEBI:15930
name: atrazine
alt_id: CHEBI:49479
alt_id: CHEBI:22672
alt_id: CHEBI:2916
alt_id: CHEBI:116544
alt_id: CHEBI:13865
def: "A chloro-1,3,5-triazine herbicide that has formula C8H14ClN5." []
synonym: "2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO-1,3,5-TRIAZINE" EXACT [MSDchem:]
synonym: "2-ethylamino-4-isopropylamino-6-chloro-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloro-4-(ethylamino)-6-(isopropylamino)-1,3,5-triazine" EXACT [IUBMB:]
synonym: "6-chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloro-4-ethylamino-6-isopropylamino-s-triazine" EXACT [ChemIDplus:]
synonym: "6-chloro-N-ethyl-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine" EXACT [ChemIDplus:]
synonym: "6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine" EXACT [IUPAC:]
synonym: "Atrazine" EXACT [KEGG COMPOUND:]
synonym: "atrazine" EXACT [UniProt:]
synonym: "C8H14ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(Cl)nc(NC(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXWJVTOOROXGIU-PZWAIHAUCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:612020 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1912-24-9 "CAS Registry Number"
xref: ChemIDplus:1912-24-9 "CAS Registry Number"
xref: MSDchem:ATZ "MSDchem"
xref: UM-BBD:c0002 "UM-BBD compID"
xref: KEGG COMPOUND:C06551 "KEGG COMPOUND"
xref: KEGG COMPOUND:1912-24-9 "CAS Registry Number"
is_a: CHEBI:38065
is_a: CHEBI:38168
is_a: CHEBI:38170

[Term]
id: CHEBI:38067
name: propazine
alt_id: CHEBI:26297
alt_id: CHEBI:34937
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" EXACT [NIST Chemistry WebBook:]
synonym: "Prozinex" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-bis(isopropylamino)-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "6-chloro-N,N'-(1-methylethyl)-[1,3,5]triazine-2,4-diamine" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-bis(isopropylamino)-6-chloro-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "6-chloro-N,N'-diisopropyl-1,3,5-triazine-2,4-diamine" EXACT [IUPAC:]
synonym: "Propazine" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-4,6-bis(isopropylamino)-1,3,5-triazine" EXACT [KEGG COMPOUND:]
synonym: "C9H16ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Nc1nc(Cl)nc(NC(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJNRPILHGGKWCK-WYCIUFAECA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:139-40-2 "CAS Registry Number"
xref: ChemIDplus:139-40-2 "CAS Registry Number"
xref: UM-BBD:c0253 "UM-BBD compID"
xref: Beilstein:747081 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14312 "KEGG COMPOUND"
xref: KEGG COMPOUND:139-40-2 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "6-chloro-N,N'-diethyl-[1,3,5]triazin-2,4-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-bis(ethylamino)-s-triazine" EXACT [ChemIDplus:]
synonym: "Gesatop" EXACT [ChemIDplus:]
synonym: "2,4-bis(ethylamino)-6-chloro-s-triazine" EXACT [ChemIDplus:]
synonym: "6-chloro-N(2),N(4)-diethyl-1,3,5-triazine-2,4-diamine" EXACT [ChemIDplus:]
synonym: "Princep" EXACT [ChemIDplus:]
synonym: "Simanex" EXACT [ChemIDplus:]
synonym: "2,4-bis(ethylamino)-6-chloro-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Simazine" EXACT [KEGG COMPOUND:]
synonym: "C7H12ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(Cl)nc(NCC)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODCWYMIRDDJXKW-XMBMESGPCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:10895 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:122-34-9 "CAS Registry Number"
xref: ChemIDplus:122-34-9 "CAS Registry Number"
xref: UM-BBD:c0254 "UM-BBD compID"
xref: KEGG COMPOUND:122-34-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11172 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "methoxy-s-triazine herbicides" EXACT [ChEBI:]
synonym: "methoxytriazine herbicides" EXACT [ChEBI:]
is_a: CHEBI:38059
is_a: CHEBI:38177
relationship: has_functional_parent CHEBI:38930

[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" EXACT [NIST Chemistry WebBook:]
synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine" EXACT [IUPAC:]
synonym: "2-methoxy-4,6-bis(isopropylamino)-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "methoxypropazine" EXACT [NIST Chemistry WebBook:]
synonym: "Pramitol" EXACT [NIST Chemistry WebBook:]
synonym: "6-methoxy-N,N'-bis(1-methylethyl)-1,3,5-triazine-2,4-diamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-bis(isopropylamino)-6-methoxy-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-Bis(isopropylamino)-6-methoxy-1,3,5-triazine" EXACT [KEGG COMPOUND:]
synonym: "N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diyldiamine" EXACT [NIST Chemistry WebBook:]
synonym: "Prometon" EXACT [KEGG COMPOUND:]
synonym: "prometone" EXACT [NIST Chemistry WebBook:]
synonym: "6-methoxy-N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methoxy-4,6-bis(isopropylamino)-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "Gesafram" EXACT [NIST Chemistry WebBook:]
synonym: "C10H19N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1nc(NC(C)C)nc(NC(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISEUFVQQFVOBCY-WYCIUFAECT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1610-18-0 "CAS Registry Number"
xref: Gmelin:1044586 "Gmelin Registry Number"
xref: Beilstein:613574 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14186 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:1610-18-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWJLFUVWQAXWLE-KGCNKATMCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1771-07-9 "CAS Registry Number"
xref: Beilstein:619769 "Beilstein Registry Number"
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: "4,6-bis(ethylamino)-2-methoxy-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "methoxy simazine" EXACT [ChemIDplus:]
synonym: "2-methoxy-4,6-bis(ethylamino)-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-bis(ethylamino)-6-methoxy-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "simeton" EXACT [ChemIDplus:]
synonym: "C8H15N5O" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(NCC)nc(OC)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKAMKLBXTLTVCN-XMBMESGPCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:11608 "Beilstein Registry Number"
xref: ChemIDplus:673-04-1 "CAS Registry Number"
xref: Gmelin:1127121 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:673-04-1 "CAS Registry Number"
is_a: CHEBI:38066

[Term]
id: CHEBI:38028
name: cyanuric acid
alt_id: CHEBI:3983
alt_id: CHEBI:486335
alt_id: CHEBI:14042
def: "The enol tautomer of isocyanuric acid." []
synonym: "2,4,6-trihydroxy-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "sym-triazinetriol" EXACT [NIST Chemistry WebBook:]
synonym: "tricyanic acid" EXACT [NIST Chemistry WebBook:]
synonym: "Cyanuric acid" EXACT [KEGG COMPOUND:]
synonym: "1,3,5-Triazin-2,4,6-triol" EXACT [ChEBI:]
synonym: "Zyanursaeure" EXACT [ChEBI:]
synonym: "Cyanursaeure" EXACT [ChEBI:]
synonym: "trihydroxycyanidine" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-triazine-2,4,6-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-triazine-2,4,6-triol" EXACT [NIST Chemistry WebBook:]
synonym: "s-2,4,6-triazinetriol" EXACT [NIST Chemistry WebBook:]
synonym: "triazine-2,4,6-triol" EXACT [UM-BBD:]
synonym: "sym-triazine-2,4,6-triol" EXACT [UM-BBD:]
synonym: "cyanuric acid" EXACT [UniProt:]
synonym: "C3H3N3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)nc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)/f/h7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFSLODLOARCGLH-XRCGAZDNCQ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0163 "UM-BBD compID"
xref: Gmelin:217836 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06554 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:504-19-8 "CAS Registry Number"
xref: KEGG COMPOUND:108-80-5 "CAS Registry Number"
xref: Beilstein:607755 "Beilstein Registry Number"
is_a: CHEBI:26588
relationship: is_tautomer_of CHEBI:17696

[Term]
id: CHEBI:38168
name: chloro-1,3,5-triazine
synonym: "chloro-1,3,5-triazines" EXACT [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" EXACT [ChEBI:]
synonym: "C3H2ClN3" RELATED FORMULA [ChEBI:]
synonym: "Clc1ncncn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTSVYUUXJSMGQC-UHFFFAOYAW" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-diaminotriazine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-diamino-6-chloro-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloro-4,6-diamino-s-triazine" EXACT [ChemIDplus:]
synonym: "Deisopropyldeethylatrazine" EXACT [KEGG COMPOUND:]
synonym: "C3H4ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(Cl)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)/f/h5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVFVNNKYKYZTJU-QIWMFFDDCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:124340 "Beilstein Registry Number"
xref: ChemIDplus:3397-62-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:3397-62-4 "CAS Registry Number"
xref: KEGG COMPOUND:3397-62-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06560 "KEGG COMPOUND"
xref: UM-BBD:c0170 "UM-BBD compID"
relationship: has_functional_parent CHEBI:38071
relationship: has_functional_parent CHEBI:38074
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" EXACT [ChemIDplus:]
synonym: "2-chloro-4-amino-6-ethylamino-s-triazine" EXACT [ChemIDplus:]
synonym: "amino-2-chloro-6-ethylamino-s-triazine" EXACT [UM-BBD:]
synonym: "6-chloro-N-ethyl-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-chloro-6-(ethylamino)-s-triazine" EXACT [ChemIDplus:]
synonym: "6-deisopropylatrazine" EXACT [ChemIDplus:]
synonym: "Deisopropylatrazine" EXACT [KEGG COMPOUND:]
synonym: "C5H8ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(N)nc(Cl)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)/f/h8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVENSCMCQBJAKW-XLKFYZMLCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8150 "Beilstein Registry Number"
xref: ChemIDplus:1007-28-9 "CAS Registry Number"
xref: KEGG COMPOUND:1007-28-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06556 "KEGG COMPOUND"
xref: UM-BBD:c0166 "UM-BBD compID"
relationship: has_functional_parent CHEBI:27726
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" EXACT [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" EXACT [IUPAC:]
synonym: "2-chloro-4-amino-6-(isopropylamino)-s-triazine" EXACT [ChemIDplus:]
synonym: "6-chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine" EXACT [ChemIDplus:]
synonym: "2-amino-4-chloro-6-(isopropylamino)-s-triazine" EXACT [ChemIDplus:]
synonym: "Deethylatrazin" EXACT [ChemIDplus:]
synonym: "4-deethylatrazine" EXACT [ChemIDplus:]
synonym: "Deethylatrazine" EXACT [KEGG COMPOUND:]
synonym: "C6H10ClN5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Nc1nc(N)nc(Cl)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)/f/h9H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFWFIQKMSFGDCQ-ZLUQDFOACS" EXACT InChIKey [ChEBI:]
xref: Beilstein:610488 "Beilstein Registry Number"
xref: ChemIDplus:6190-65-4 "CAS Registry Number"
xref: UM-BBD:c0169 "UM-BBD compID"
xref: KEGG COMPOUND:C06559 "KEGG COMPOUND"
xref: KEGG COMPOUND:6190-65-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:27726
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" EXACT [KEGG COMPOUND:]
synonym: "C3H2ClN3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)nc(Cl)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YDHNHFNGJCKAIZ-DEPUQRHOCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:69125-10-6 "CAS Registry Number"
xref: Beilstein:742989 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08736 "KEGG COMPOUND"
xref: KEGG COMPOUND:69125-10-6 "CAS Registry Number"
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 monoamino-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" EXACT [KEGG COMPOUND:]
synonym: "C3H3ClN4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)nc(Cl)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H3,5,6,7,8,9)/f/h9H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHCVXTFBVDVFGE-LJRFYTFTCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:38862-29-2 "CAS Registry Number"
xref: Beilstein:510163 "Beilstein Registry Number"
xref: KEGG COMPOUND:38862-29-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08735 "KEGG COMPOUND"
xref: UM-BBD:c0173 "UM-BBD compID"
is_a: CHEBI:38168
is_a: CHEBI:38172
is_a: CHEBI:38169

[Term]
id: CHEBI:38169
name: monoamino-1,3,5-triazine
synonym: "monoamino-1,3,5-triazines" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C5H8N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(O)nc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)/f/h6,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILHRXTGGTUPFJR-QMXMOWLQCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:514972 "Beilstein Registry Number"
xref: ChemIDplus:2630-10-6 "CAS Registry Number"
xref: KEGG COMPOUND:2630-10-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06558 "KEGG COMPOUND"
xref: UM-BBD:c0168 "UM-BBD compID"
is_a: CHEBI:38173
is_a: CHEBI:38169
relationship: has_functional_parent CHEBI:28134

[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" EXACT [KEGG COMPOUND:]
synonym: "Ammelide" EXACT [KEGG COMPOUND:]
synonym: "C3H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)nc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N4O2/c4-1-5-2(8)7-3(9)6-1/h(H4,4,5,6,7,8,9)/f/h8-9H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSKUZVBSHIWEFK-DYUMPDCECB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:645-93-2 "CAS Registry Number"
xref: Gmelin:164827 "Gmelin Registry Number"
xref: Beilstein:607754 "Beilstein Registry Number"
xref: ChemIDplus:645-93-2 "CAS Registry Number"
xref: UM-BBD:c0172 "UM-BBD compID"
xref: KEGG COMPOUND:645-93-2 "CAS Registry Number"
xref: KEGG COMPOUND:C08734 "KEGG COMPOUND"
is_a: CHEBI:38173
is_a: CHEBI:38169

[Term]
id: CHEBI:17247
name: N-isopropylammelide
alt_id: CHEBI:21741
alt_id: CHEBI:12603
alt_id: CHEBI:7300
synonym: "6-(isopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-isopropylammelide" EXACT [ChEBI:]
synonym: "N-isopropylammelide" EXACT [UniProt:]
synonym: "N-Isopropylammelide" EXACT [KEGG COMPOUND:]
synonym: "C6H10N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Nc1nc(O)nc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)/f/h7,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBFMBHXVWIURSV-SIKAORMRCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:515389 "Beilstein Registry Number"
xref: ChEBI:c0162 "UM-BBD compID"
xref: KEGG COMPOUND:C06553 "KEGG COMPOUND"
xref: KEGG COMPOUND:35200-63-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28134

[Term]
id: CHEBI:21695
name: N-cyclopropylammelide
synonym: "N-cyclopropylammelide" EXACT [ChEBI:]
synonym: "6-(cyclopropylamino)-1,3,5-triazine-2,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8N4O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc(O)nc(NC2CC2)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BLNVGTGPKHCQME-SIKAORMRCY" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0762 "UM-BBD compID"
relationship: has_functional_parent CHEBI:28134

[Term]
id: CHEBI:38170
name: diamino-1,3,5-triazine
synonym: "diamino-1,3,5-triazines" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C3H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/f/h9H,4-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MASBWURJQFFLOO-FLBNDARTCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:645-92-1 "CAS Registry Number"
xref: Gmelin:240503 "Gmelin Registry Number"
xref: Beilstein:607753 "Beilstein Registry Number"
xref: UM-BBD:c0171 "UM-BBD compID"
xref: KEGG COMPOUND:645-92-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08733 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxyatrazine" EXACT [ChemIDplus:]
synonym: "hydroxydechloroatrazine" EXACT [UM-BBD:]
synonym: "4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyatrazine" EXACT [KEGG COMPOUND:]
synonym: "4-(ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine" EXACT [UniProt:]
synonym: "C8H15N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(O)nc(NC(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-10,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFMIMWNQWAWNDW-QHKCHKPGCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:612018 "Beilstein Registry Number"
xref: ChemIDplus:2163-68-0 "CAS Registry Number"
xref: KEGG COMPOUND:2163-68-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06552 "KEGG COMPOUND"
xref: UM-BBD:c0161 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "Deisopropylhydroxyatrazine" EXACT [KEGG COMPOUND:]
synonym: "C5H9N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCNc1nc(N)nc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/f/h7,11H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRVCXZWINJOORX-IQCGNDTDCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7313-54-4 "CAS Registry Number"
xref: Beilstein:514971 "Beilstein Registry Number"
xref: UM-BBD:c0167 "UM-BBD compID"
xref: KEGG COMPOUND:C06557 "KEGG COMPOUND"
xref: KEGG COMPOUND:7313-54-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "guanamine" EXACT [ChemIDplus:]
synonym: "1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-diamino-s-triazine" EXACT [ChemIDplus:]
synonym: "formoguanamine" EXACT [ChemIDplus:]
synonym: "4,6-diamino-s-triazine" EXACT [ChemIDplus:]
synonym: "diamino-s-triazine" EXACT [ChemIDplus:]
synonym: "C3H5N5" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncnc(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)/f/h4-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZXTWGWHSMCWGA-ZSOSKALJCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:504-08-5 "CAS Registry Number"
xref: Beilstein:113526 "Beilstein Registry Number"
is_a: CHEBI:38170

[Term]
id: CHEBI:38171
name: nitro-1,3,5-triazine
synonym: "nitro-1,3,5-triazines" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5N5O4/c9-7(10)5-1-4-2-6(3-5)8(11)12/h1H,2-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYWPLBFUPOGEQG-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0793 "UM-BBD compID"
xref: Beilstein:795549 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N4O2/c8-7(9)6-2-4-1-5-3-6/h1-2H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBKITNQUCNTOHU-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0794 "UM-BBD compID"
xref: Beilstein:8137433 "Beilstein Registry Number"
is_a: CHEBI:38171

[Term]
id: CHEBI:38172
name: monohydroxy-1,3,5-triazine
synonym: "monohydroxy-1,3,5-triazines" EXACT [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38173
name: dihydroxy-1,3,5-triazine
synonym: "dihydroxy-1,3,5-triazines" EXACT [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38175
name: triamino-1,3,5-triazine
synonym: "triamino-1,3,5-triazines" EXACT [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:27915
name: melamine
alt_id: CHEBI:25178
alt_id: CHEBI:6724
def: "A triamino-1,3,5-triazine that has formula C3H6N6." []
synonym: "1,3,5-triazine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [KEGG COMPOUND:]
synonym: "C3H6N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/f/h4-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDSHMPZPIAZGSV-SANQDLDUCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:101433 "Gmelin Registry Number"
xref: ChemIDplus:108-78-1 "CAS Registry Number"
xref: Beilstein:124341 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-78-1 "CAS Registry Number"
xref: ChEBI:c0258 "UM-BBD compID"
xref: KEGG COMPOUND:108-78-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08737 "KEGG COMPOUND"
is_a: CHEBI:38175

[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" EXACT [ChemIDplus:]
synonym: "N-cyclopropyl-1,3,5-triazine-2,4,6-triamine" EXACT [ChemIDplus:]
synonym: "Larvadex" EXACT [ChemIDplus:]
synonym: "Vetrazin" EXACT [ChemIDplus:]
synonym: "Trigard" EXACT [ChemIDplus:]
synonym: "N-cyclopropylmelamine" EXACT [UM-BBD:]
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" EXACT [KEGG COMPOUND:]
synonym: "Cyclopropylmelamine" EXACT [KEGG COMPOUND:]
synonym: "C6H10N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(N)nc(NC2CC2)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVQDKIWDGQRHTE-JMLXEIKVCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:882879 "Beilstein Registry Number"
xref: UM-BBD:c0257 "UM-BBD compID"
xref: ChemIDplus:66215-27-8 "CAS Registry Number"
xref: KEGG COMPOUND:66215-27-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14147 "KEGG COMPOUND"
relationship: has_role CHEBI:38060
is_a: CHEBI:38175

[Term]
id: CHEBI:24564
name: hexamethylmelamine
alt_id: CHEBI:486327
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" EXACT INN [ChemIDplus:]
synonym: "2,4,6-tris(dimethylamino)-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "HMM" EXACT [ChemIDplus:]
synonym: "altretamina" EXACT INN [ChemIDplus:]
synonym: "altretaminum" EXACT INN [ChemIDplus:]
synonym: "Hexalen" EXACT BRAND_NAME [ChemIDplus:]
synonym: "2,4,6-tris(dimethylamino)-1,3,5-triazine" EXACT [ChemIDplus:]
synonym: "Hexastat" EXACT BRAND_NAME [ChemIDplus:]
synonym: "C9H18N6" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1nc(nc(n1)N(C)C)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUVWYPNAQBNQJQ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:195058 "Beilstein Registry Number"
xref: Patent:US3424752 "Patent"
xref: NIST Chemistry WebBook:645-05-6 "CAS Registry Number"
xref: ChemIDplus:645-05-6 "CAS Registry Number"
xref: Patent:DE1240870 "Patent"
xref: Gmelin:603940 "Gmelin Registry Number"
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" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "2,4-Bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine" EXACT [ChEBI:]
synonym: "C26H29F2N7" RELATED FORMULA [ChEBI:]
synonym: "Fc1ccc(cc1)C(N1CCN(CC1)c1nc(NCC=C)nc(NCC=C)n1)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29-30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBDOVFRMEYHSQB-CYSPOYASCP" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07126 "KEGG DRUG"
xref: Patent:DE1947332 "Patent"
xref: KEGG DRUG:27469-53-0 "CAS Registry Number"
xref: DrugBank:27469-53-0 "CAS Registry Number"
xref: Beilstein:595996 "Beilstein Registry Number"
xref: DrugBank:DB01430 "DrugBank"
xref: Patent:US3647794 "Patent"
xref: ChemIDplus:27469-53-0 "CAS Registry Number"
is_a: CHEBI:38175
is_a: CHEBI:26144
relationship: has_role CHEBI:35337

[Term]
id: CHEBI:38174
name: methylthio-1,3,5-triazine
synonym: "methylthio-1,3,5-triazines" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3S/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WOPHAXVWACNHPM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:113091 "Beilstein Registry Number"
is_a: CHEBI:38174

[Term]
id: CHEBI:38928
name: 6-(methylthio)-1,3,5-triazine-2,4-diamine
alt_id: CHEBI:291949
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N5S/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFPNVVXUUHYBQW-QIWMFFDDCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5397-01-3 "CAS Registry Number"
xref: Beilstein:6402 "Beilstein Registry Number"
is_a: CHEBI:38174
relationship: has_functional_parent CHEBI:38062

[Term]
id: CHEBI:38176
name: 1,3,5-triazinylamino nitrile
synonym: "1,3,5-triazinylamino nitriles" EXACT [ChEBI:]
is_a: CHEBI:26588

[Term]
id: CHEBI:38177
name: methoxy-1,3,5-triazine
synonym: "methoxy-1,3,5-triazines" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3O/c1-8-4-6-2-5-3-7-4/h2-3H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCMONXLWVRSCBP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:113090 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "6-methoxy-1,3,5-triazine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,6-diamino-2-methoxy-s-triazine" EXACT [ChemIDplus:]
synonym: "C4H7N5O" RELATED FORMULA [ChEBI:]
synonym: "COc1nc(N)nc(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N5O/c1-10-4-8-2(5)7-3(6)9-4/h1H3,(H4,5,6,7,8,9)/f/h5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVMFICQRQHBOOT-QIWMFFDDCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2827-45-4 "CAS Registry Number"
xref: Beilstein:136629 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:38929
is_a: CHEBI:38177

[Term]
id: CHEBI:27919
name: tretamine
alt_id: CHEBI:27109
alt_id: CHEBI:552241
alt_id: CHEBI:9708
def: "A 1,3,5-triazine that has formula C9H12N6." []
synonym: "2,4,6-tri(1-aziridinyl)-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4,6-tris(aziridin-1-yl)-1,3,5-triazine" EXACT [ChEBI:]
synonym: "2,4,6-tris(1-aziridinyl)-s-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4,6-tris(1-aziridinyl)-1,3,5-triazine" EXACT [NIST Chemistry WebBook:]
synonym: "tretamine" EXACT [ChemIDplus:]
synonym: "2,4,6-tri(aziridin-1-yl)-1,3,5-triazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "TEM" EXACT [ChEBI:]
synonym: "Triethylenemelamine" EXACT [KEGG COMPOUND:]
synonym: "Trisaziridinyltriazine" EXACT [KEGG COMPOUND:]
synonym: "C9H12N6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CN1c1nc(nc(n1)N1CC1)N1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUCJMVBFZDHPDX-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:51-18-3 "CAS Registry Number"
xref: ChemIDplus:51-18-3 "CAS Registry Number"
xref: Beilstein:242245 "Beilstein Registry Number"
xref: KEGG COMPOUND:51-18-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07642 "KEGG COMPOUND"
is_a: CHEBI:26588
relationship: has_role CHEBI:22333

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N6O3/c10-7-1-4-2(8-11)6-3(5-1)9-12/h10-12H,(H3,4,5,6,7,8,9)/f/h7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZVSRQPFVSOCAU-XRCGAZDNCP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:23374-70-1 "CAS Registry Number"
xref: Beilstein:651122 "Beilstein Registry Number"
is_a: CHEBI:26588

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Terbutylethylazine" EXACT [ChemIDplus:]
synonym: "Terbutylazine" EXACT [ChemIDplus:]
synonym: "C9H16ClN5" RELATED FORMULA [ChEBI:]
synonym: "CCNc1nc(Cl)nc(NC(C)(C)C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZXISNSWEXTPMF-KNVRETAMCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:3951137 "Beilstein Registry Number"
xref: ChemIDplus:5915-41-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:5915-41-3 "CAS Registry Number"
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." []
xref: CiteXplore:20194696 "PubMed citation"
is_a: CHEBI:38102

[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" EXACT [ChemIDplus:]
synonym: "1,2,4-Triazine-3,5(2H,4H)-dione" EXACT [ChemIDplus:]
synonym: "s-Triazine-3,5(2H,4H)-dione" EXACT [NIST Chemistry WebBook:]
synonym: "as-Triazine-3,5(2H,4H)-dione" EXACT [ChemIDplus:]
synonym: "as-Triazine-3,5-diol" EXACT [ChemIDplus:]
synonym: "1,2,4-triazine-3,5(2H,4H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azauracil" EXACT [ChemIDplus:]
synonym: "1,2,4-Triazine-3,5-diol" EXACT [ChemIDplus:]
synonym: "C3H3N3O2" RELATED FORMULA [ChEBI:]
synonym: "O=c1cn[nH]c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSPYSWLZOPCOLO-JYEHRPOACQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:116472 "Beilstein Registry Number"
xref: ChemIDplus:461-89-2 "CAS Registry Number"
xref: Gmelin:464327 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:461-89-2 "CAS Registry Number"
is_a: CHEBI:39410
relationship: has_role CHEBI:35221

[Term]
id: CHEBI:59099
name: 1,2,3-triazines
is_a: CHEBI:38102

[Term]
id: CHEBI:38260
name: pyrrolidines
alt_id: CHEBI:26922
alt_id: CHEBI:38191
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" EXACT [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:43533
name: 1,5,5-trimethylpyrrolidin-2-one
alt_id: CHEBI:43530
alt_id: CHEBI:36593
def: "A N-alkylpyrrolidine that has formula C7H13NO." []
synonym: "1-METHYL-2-OXY-5,5-DIMETHYL PYRROLIDINE" EXACT [MSDchem:]
synonym: "1,5,5-trimethylpyrrolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H13NO" RELATED FORMULA [ChEBI:]
synonym: "CN1C(=O)CCC1(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YARDEGUIPATLSG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MSDchem:IP4 "MSDchem"
xref: Beilstein:109346 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "cyclopiazonic acids" EXACT [ChEBI:]
synonym: "Zyklopiazonsaeuren" EXACT [ChEBI:]
is_a: CHEBI:38275
is_a: CHEBI:24828
relationship: has_role CHEBI:25442

[Term]
id: CHEBI:22838
name: beta-cyclopiazonic acid
synonym: "beta-Cyclopiazonsaeure" EXACT [ChEBI:]
synonym: "beta-Zyklopiazonsaeure" EXACT [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:12393
alt_id: CHEBI:22837
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HLDTVPRYVAHRIQ-GTOXPGBODA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5356455 "Beilstein Registry Number"
relationship: is_tautomer_of CHEBI:10365

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" EXACT [KEGG COMPOUND:]
synonym: "dehydrodisecocyclopiazonic acid" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVUXMIXDFMUPLL-CGJARXBLDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02899 "KEGG COMPOUND"
xref: ChemIDplus:31008-70-5 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:17233
is_a: CHEBI:22838

[Term]
id: CHEBI:12336
name: alpha-cyclopiazonic acid
synonym: "alpha-Zyklopiazonsaeure" EXACT [ChEBI:]
synonym: "alpha-Cyclopiazonsaeure" EXACT [ChEBI:]
synonym: "C20H20N2O3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38615

[Term]
id: CHEBI:17734
name: (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
alt_id: CHEBI:22449
alt_id: CHEBI:587211
alt_id: CHEBI:10227
def: "An alpha-cyclopiazonic acid 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" RELATED [UniProt:]
synonym: "alpha-Cyclopiazonate" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNZIQHGDUXRUJS-PTNHGACKBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6874884 "Beilstein Registry Number"
xref: ChemIDplus:83136-88-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03032 "KEGG COMPOUND"
is_a: CHEBI:12336

relationship: is_tautomer_of CHEBI:22450

[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
alt_id: CHEBI:574535
alt_id: CHEBI:602565
def: "An alpha-cyclopiazonic acid that has formula C20H20N2O3." []
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: "C20H20N2O3" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZINUGQCTHLQAZ-DQYPLSBCBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18172-33-3 "CAS Registry Number"
xref: Beilstein:707309 "Beilstein Registry Number"
relationship: is_tautomer_of CHEBI:17734
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 IUPAC_NAME [IUPAC:]
synonym: "(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]PYRROLIDIN-2-ONE" EXACT [MSDchem:]
synonym: "C8H16N2O2" RELATED FORMULA [MSDchem:]
synonym: "CC(O)[C@@H](N)C[C@@H]1CCNC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXMPAAAEMQSIAK-NJXORXAPDC" EXACT InChIKey [ChEBI:]
xref: MSDchem:ECQ "MSDchem"
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 [MSDchem:]
synonym: "C8H14N2O2" RELATED FORMULA [MSDchem:]
synonym: "CC(=O)[C@@H](N)C[C@@H]1CCNC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFDIYLJAXOWYNO-GKYFWUDDDT" EXACT 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 [MSDchem:]
synonym: "N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZFXLIWWJCODDL-WPVRSARNDR" EXACT InChIKey [ChEBI:]
xref: MSDchem:OCQ "MSDchem"
is_a: CHEBI:38275

[Term]
id: CHEBI:40133
name: (4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one
alt_id: CHEBI:40062
alt_id: CHEBI:281755
alt_id: CHEBI:45436
alt_id: CHEBI:40127
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-ethylpyrrolidine-2,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-ETHYL-PYRROLIDINE-2,5-DIONE" EXACT [MSDchem:]
synonym: "C6H9NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CCN1C(=O)CCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHAZCVNUKKZTLG-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:116095 "Beilstein Registry Number"
xref: MSDchem:NEN "MSDchem"
xref: ChemIDplus:2314-78-5 "CAS Registry Number"
is_a: CHEBI:38275
is_a: CHEBI:35356

[Term]
id: CHEBI:298130
name: 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
alt_id: CHEBI:45603
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:44835
name: 5-oxopyrrolidine-2-carbaldehyde
alt_id: CHEBI:44834
alt_id: CHEBI:41497
is_a: CHEBI:38275
is_a: CHEBI:46779

[Term]
id: CHEBI:540728
name: 5-\{[(2-amino-9H-purin-6-yl)oxy]methyl\}pyrrolidin-2-one
alt_id: CHEBI:46424
is_a: CHEBI:20702
is_a: CHEBI:38275

[Term]
id: CHEBI:237097
name: N-\{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl\}thieno[3,2-b]pyridine-2-sulfonamide
alt_id: CHEBI:40318
is_a: CHEBI:37942
is_a: CHEBI:24922
is_a: CHEBI:38275

[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:508987
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
alt_id: CHEBI:47161
is_a: CHEBI:38275
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:38785
is_a: CHEBI:35358

[Term]
id: CHEBI:508986
name: 2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethanesulfonamide
alt_id: CHEBI:47178
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:38785
is_a: CHEBI:38275
is_a: CHEBI:35358

[Term]
id: CHEBI:470546
name: (E)-2-(5-chlorothiophen-2-yl)-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}ethenesulfonamide
alt_id: CHEBI:47179
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:38785
is_a: CHEBI:38275
is_a: CHEBI:35358

[Term]
id: CHEBI:199299
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
alt_id: CHEBI:47240
is_a: CHEBI:37143
is_a: CHEBI:37141
is_a: CHEBI:35624
is_a: CHEBI:38275
is_a: CHEBI:24922

[Term]
id: CHEBI:468224
name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1H-indole-2-sulfonamide
alt_id: CHEBI:47442
is_a: CHEBI:38275
is_a: CHEBI:36683
is_a: CHEBI:38785
is_a: CHEBI:35358

[Term]
id: CHEBI:468206
name: 5-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide
alt_id: CHEBI:47438
is_a: CHEBI:36683
is_a: CHEBI:38275
is_a: CHEBI:38785
is_a: CHEBI:38836
is_a: CHEBI:35358

[Term]
id: CHEBI:453036
name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}naphthalene-2-sulfonamide
alt_id: CHEBI:47441
is_a: CHEBI:36683
is_a: CHEBI:38275
is_a: CHEBI:38785
is_a: CHEBI:35358
is_a: CHEBI:25477

[Term]
id: CHEBI:468205
name: 6-chloro-N-\{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl\}-1-benzothiophene-2-sulfonamide
alt_id: CHEBI:47439
is_a: CHEBI:36683
is_a: CHEBI:38275
is_a: CHEBI:38785
is_a: CHEBI:38836
is_a: CHEBI:35358

[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" EXACT [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)=Cc3ccc(-c4cccs4)n3[B-]2(F)F)c5ccc(OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O)cc5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZBGLTNFAMQEEZ-YLHGWYNBCH" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:38275
is_a: CHEBI:51123
relationship: has_functional_parent CHEBI:51107

[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" EXACT [ChEBI:]
synonym: "C24H29BF2N4O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(C)n2c1C=C3C=CC(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)=[N+]3[B-]2(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWACOFBGFAKYPF-LBOYIXSDCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:51107

[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" EXACT [ChEBI:]
synonym: "C31H35BF2N4O6" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1)-c2ccc3C=C4C(C)=C(CCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C(C)=[N+]4[B-](F)(F)n23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRDQURHVJJVDRY-CSKMVECVCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:51107

[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" EXACT [ChEBI:]
synonym: "C31H29BF2N4O6S" RELATED FORMULA [ChEBI:]
synonym: "F[B-]1(F)n2c(ccc2-c3cccs3)C=C4C=CC(c5ccc(OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O)cc5)=[N+]14" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h35H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NCYPKNAEMUYMBG-CSKMVECVCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C33H32BF2N5O6" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C([H])C1=[N+]2C(C=C1)=Cc3ccc(-c4ccc[nH]4)n3[B-]2(F)F)c5ccc(OCC(=O)NCCCCCC(=O)ON6C(=O)CCC6=O)cc5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h38H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CDXXFTJLAKSQSR-GLAYEKRECH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
is_a: CHEBI:38275
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:51107

[Term]
id: CHEBI:52253
name: QSY35 succinimidyl ester
def: "A pyrrolidinone that has formula C18H13N5O7." []
synonym: "QSY 35" EXACT [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=C(Cc1ccc(Nc2ccc(c3nonc23)N(=O)=O)cc1)ON1C(=O)CCC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMRIOMQGYOXUCH-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38275
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:534093
name: (5-tert-butyl-1,3,4-oxadiazol-2-yl)[(2R)-pyrrolidin-2-yl]methanone
alt_id: CHEBI:45149
is_a: CHEBI:38260
is_a: CHEBI:46810

[Term]
id: CHEBI:46767
name: pyrrolidinecarboxylic acid
synonym: "pyrrolidinecarboxylic acids" EXACT [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:46768
name: fluoropyrrolidine
synonym: "fluoropyrrolidines" EXACT [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:38260

[Term]
id: CHEBI:46769
name: aminopyrrolidine
synonym: "aminopyrrolidines" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6O4.C5H12N2.Pt/q-2;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXUHLUDUCZQMDI-KMACHQJNDM" EXACT InChIKey [ChEBI:]
xref: Gmelin:488680 "Gmelin Registry Number"
xref: ChemIDplus:103775-75-3 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:33862
is_a: CHEBI:38260

[Term]
id: CHEBI:46772
name: pyrrolidine N-oxide
synonym: "pyrrolidine N-oxides" EXACT [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:35580

[Term]
id: CHEBI:46773
name: hydroxypyrrolidine
synonym: "hydroxypyrrolidines" EXACT [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:46776
name: dihydroxypyrrolidine
synonym: "dihydroxypyrrolidines" EXACT [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
alt_id: CHEBI:417022
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" EXACT [MSDchem:]
synonym: "C13H20N2O3" RELATED FORMULA [MSDchem:]
synonym: "OC[C@@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGMKEJTXCCFISS-FVCCEPFGBO" EXACT InChIKey [ChEBI:]
xref: MSDchem:GB2 "MSDchem"
is_a: CHEBI:46776

[Term]
id: CHEBI:42787
name: (2R,3R,4S)-2-(\{[(1R)-2-hydroxy-1-phenylethyl]amino\}methyl)pyrrolidine-3,4-diol
alt_id: CHEBI:417021
def: "A dihydroxypyrrolidine that has formula C13H20N2O3." []
synonym: "(2R,3R,4S)-2-({[(1R)-2-HYDROXY-1-PHENYLETHYL]AMINO}METHYL)PYRROLIDINE-3,4-DIOL" EXACT [MSDchem:]
synonym: "C13H20N2O3" RELATED FORMULA [MSDchem:]
synonym: "OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGMKEJTXCCFISS-MROQNXINBE" EXACT InChIKey [ChEBI:]
xref: MSDchem:GB1 "MSDchem"
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:532207
name: 1,4-dideoxy-1,4-iminoribitol
alt_id: CHEBI:43317
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" EXACT [ChemIDplus:]
synonym: "1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL" EXACT [MSDchem:]
synonym: "Forodesine" EXACT [ChemIDplus:]
synonym: "(1S)-1,4-dideoxy-4-imino-(9-deazahypoxanthin-9-yl)-D-ribitol" EXACT [IUPAC:]
synonym: "(2R,3R,4S,5S)-2-(hydroxymethyl)-5-(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol" EXACT [MSDchem:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWKXDMQDITUYRK-BGYILSEEDZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:IMH "MSDchem"
xref: ChemIDplus:209799-67-7 "CAS Registry Number"
xref: Beilstein:8574770 "Beilstein Registry Number"
is_a: CHEBI:38670
is_a: CHEBI:46776

[Term]
id: CHEBI:43467
name: immucillin G
alt_id: CHEBI:554608
def: "A dihydroxypyrrolidine that has formula C11H15N5O4." []
synonym: "1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL" EXACT [MSDchem:]
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" EXACT [IUPAC:]
synonym: "C11H15N5O4" RELATED FORMULA [MSDchem:]
synonym: "Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBIDJCVAURJXFG-XLIDLVETDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8581250 "Beilstein Registry Number"
xref: MSDchem:IMG "MSDchem"
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: "[H]OC([H])([H])[C@]([H])(N([H])C([H])([H])[C@@]1([H])N([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])c1c([H])c([H])c([H])c([H])c1[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHLOMLBNZUMIHX-QKGWFMCXBY" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQENVZNKXLCDLF-YTWAJWBKBE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46776

[Term]
id: CHEBI:532204
name: 2,5-dideoxy-2,5-imino-D-glucitol
alt_id: CHEBI:42033
is_a: CHEBI:46776

[Term]
id: CHEBI:46777
name: monohydroxypyrrolidine
synonym: "monohydroxypyrrolidines" EXACT [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:542194
name: (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
alt_id: CHEBI:45867
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:454883
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
alt_id: CHEBI:40148
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:46775
name: N-alkylpyrrolidine
synonym: "N-alkylpyrrolidines" EXACT [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
alt_id: CHEBI:401864
def: "A chromanol that has formula C28H31NO4." []
synonym: "(2R,3R,4S)-3-(4-HYDROXYPHENYL)-4-METHYL-2-[4-(2-PYRROLIDIN-1-YLETHOXY)PHENYL]CHROMAN-6-OL" EXACT [MSDchem:]
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: "C28H31NO4" RELATED FORMULA [MSDchem:]
synonym: "C[C@H]1[C@@H]([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CCCC2)cc1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPVKGTWRXBSJKO-LHXLBICKBV" EXACT InChIKey [ChEBI:]
xref: MSDchem:CM4 "MSDchem"
is_a: CHEBI:23229
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)
alt_id: CHEBI:331006
def: "An acridine that has formula C35H43N7O2." []
synonym: "9-[4-(N,N-dimethylamino)phenylamino]-3,6-bis(3-pyrrolodinopropionamido) acridine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36-38H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RKPYSYRMIXRZJT-AKEVKKPTCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:9603680 "Beilstein Registry Number"
is_a: CHEBI:22213
is_a: CHEBI:46775

[Term]
id: CHEBI:404532
name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2S)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol
alt_id: CHEBI:40608
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:404669
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
alt_id: CHEBI:40620
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:404752
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
alt_id: CHEBI:40702
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:262444
name: (5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
alt_id: CHEBI:41282
is_a: CHEBI:25392
is_a: CHEBI:46775

[Term]
id: CHEBI:222728
name: 1-[2-(4-\{3-[4-(2-pyrrolidin-1-ylethoxy)benzyl]-1-benzothiophen-2-yl\}phenoxy)ethyl]pyrrolidine
alt_id: CHEBI:41245
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:404430
name: (2S,3R)-3-(4-hydroxyphenyl)-2-(4-\{[(2R)-2-pyrrolidin-1-ylpropyl]oxy\}phenyl)-2,3-dihydro-1,4-benzothiin-6-ol
alt_id: CHEBI:40713
is_a: CHEBI:46671
is_a: CHEBI:46775

[Term]
id: CHEBI:231667
name: \{2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl\}[6-(2-pyrrolidin-1-ylethoxy)pyridin-3-yl]methanone
alt_id: CHEBI:41172
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h10H,1-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULBBXWVIXXPSOD-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7731-02-4 "CAS Registry Number"
xref: Beilstein:104987 "Beilstein Registry Number"
xref: ChemIDplus:7731-02-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "F-N-cyclohexylpyrrolidine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYYBBMCBAFICKK-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3574673 "Beilstein Registry Number"
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:39032

[Term]
id: CHEBI:31762
name: lanperisone hydrochloride
is_a: CHEBI:37143
is_a: CHEBI:46775

[Term]
id: CHEBI:122350
name: 3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
alt_id: CHEBI:47283
is_a: CHEBI:37141
is_a: CHEBI:38836
is_a: CHEBI:46775

[Term]
id: CHEBI:50922
name: eletriptan
alt_id: CHEBI:521034
def: "A sulfone that has formula C22H26N2O2S." []
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 [ChEBI:]
synonym: "eletriptanum" EXACT INN [ChEBI:]
synonym: "eletriptan" RELATED INN [ChEBI:]
synonym: "C22H26N2O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN1CCC[C@@H]1Cc2c[nH]c3ccc(CCS(=O)(=O)c4ccccc4)cc23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWVXXGRKLHYWKM-LJQANCHMBD" EXACT InChIKey [ChEBI:]
xref: Patent:US5545644 "Patent"
xref: ChemIDplus:143322-58-1 "CAS Registry Number"
xref: DrugBank:DB00216 "DrugBank"
xref: KEGG DRUG:D07887 "KEGG DRUG"
xref: Patent:WO9206973 "Patent"
is_a: CHEBI:24828
is_a: CHEBI:46775
is_a: CHEBI:35850
relationship: has_role CHEBI:35941

[Term]
id: CHEBI:46778
name: pyrrolidinoquinazoline
synonym: "pyrrolidinoquinazolines" EXACT [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:38530

[Term]
id: CHEBI:466030
name: 6,7-dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline
alt_id: CHEBI:44804
is_a: CHEBI:38771
is_a: CHEBI:46778

[Term]
id: CHEBI:533342
name: 6,7-dimethoxy-4-[(3R)-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline
alt_id: CHEBI:44919
is_a: CHEBI:46778

[Term]
id: CHEBI:46779
name: pyrrolidinecarbaldehyde
synonym: "pyrrolidinecarbaldehydes" EXACT [ChEBI:]
is_a: CHEBI:38260

[Term]
id: CHEBI:46783
name: pyrrolidinecarbohydrazide
synonym: "pyrrolidinecarbohydrazides" EXACT [ChEBI:]
is_a: CHEBI:35363
is_a: CHEBI:38260

[Term]
id: CHEBI:46797
name: pyrrolidinecarbonitrile
synonym: "pyrrolidinecarbonitriles" EXACT [ChEBI:]
is_a: CHEBI:38260
is_a: CHEBI:18379

[Term]
id: CHEBI:48293
name: epolamine
alt_id: CHEBI:296666
def: "A pyrrolidine that has formula C6H13NO." []
synonym: "1-(2-hydroxyethyl)pyrrolidine" EXACT [ChemIDplus:]
synonym: "pyrrolidinoethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-(pyrrolidin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-pyrrolidinoethanol" EXACT [ChemIDplus:]
synonym: "1-pyrrolidineethanol" EXACT [ChemIDplus:]
synonym: "N-beta-hydroxyethylpyrrolidine" EXACT [NIST Chemistry WebBook:]
synonym: "HEP" EXACT [NIST Chemistry WebBook:]
synonym: "C6H13NO" RELATED FORMULA [ChEBI:]
synonym: "OCCN1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBRDBODLCHKXHI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:102976 "Beilstein Registry Number"
xref: ChemIDplus:2955-88-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2/p+1/fC6H14NO/h7H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBRDBODLCHKXHI-ZWAQAHIQCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:363196 "Gmelin Registry Number"
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
relationship: has_functional_parent CHEBI:17568
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" EXACT [ChemIDplus:]
synonym: "1-pyrrolidin-2-ylmethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H12N2" RELATED FORMULA [ChEBI:]
synonym: "NCC1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUKXFNABVHIUAC-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:325442 "Gmelin Registry Number"
xref: ChemIDplus:57734-57-3 "CAS Registry Number"
is_a: CHEBI:38260

[Term]
id: CHEBI:44632
name: (S)-pyrrolidin-2-ylmethylamine
def: "A pyrrolidin-2-ylmethylamine that has formula C5H12N2." []
synonym: "1-[(2S)-pyrrolidin-2-yl]methanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-PYRROLIDIN-2-YLMETHYLAMINE" EXACT [MSDchem:]
synonym: "C5H12N2" RELATED FORMULA [MSDchem:]
synonym: "NC[C@@H]1CCCN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUKXFNABVHIUAC-YFKPBYRVBR" EXACT InChIKey [ChEBI:]
xref: Gmelin:26658 "Gmelin Registry Number"
xref: Gmelin:1124300 "Gmelin Registry Number"
xref: Beilstein:79842 "Beilstein Registry Number"
xref: MSDchem:P2Y "MSDchem"
is_a: CHEBI:50468
relationship: is_enantiomer_of CHEBI:50470

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUKXFNABVHIUAC-RXMQYKEDBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4839749 "Beilstein Registry Number"
is_a: CHEBI:50468
relationship: is_enantiomer_of CHEBI:44632

[Term]
id: CHEBI:8448
name: procyclidine
alt_id: CHEBI:239241
def: "A tertiary alcohol that has formula C19H29NO." []
synonym: "Tricyclamol" EXACT [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" EXACT [ChemIDplus:]
synonym: "Procyclidine" EXACT [KEGG COMPOUND:]
synonym: "procyclidine" RELATED INN [ChemIDplus:]
synonym: "procyclidinum" EXACT INN [WHO MedNet:]
synonym: "procyclidine" RELATED INN [WHO MedNet:]
synonym: "prociclidina" EXACT INN [WHO MedNet:]
synonym: "C19H29NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYDUSKDSKCASEF-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Patent:US2891890 "Patent"
xref: Patent:US2826590 "Patent"
xref: ChemIDplus:77-37-2 "CAS Registry Number"
xref: DrugBank:DB00387 "DrugBank"
xref: Beilstein:88563 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07378 "KEGG COMPOUND"
is_a: CHEBI:26878
is_a: CHEBI:38260
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48407

[Term]
id: CHEBI:52140
name: clemizole
def: "A pyrrolidine that has formula C19H20ClN3." []
synonym: "1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole" EXACT [ChemIDplus:]
synonym: "clemizole" RELATED INN [ChemIDplus:]
synonym: "clemizol" EXACT INN [ChemIDplus:]
synonym: "clemizolum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJXAEXPPLWQRFR-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:323050 "Beilstein Registry Number"
xref: ChemIDplus:442-52-4 "CAS Registry Number"
is_a: CHEBI:24828
relationship: is_conjugate_base_of CHEBI:52146
is_a: CHEBI:38260

[Term]
id: CHEBI:26151
name: piperidines
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:35553
name: perhexiline
alt_id: CHEBI:219288
def: "A piperidine that has formula C19H35N." []
synonym: "Perhexiline" EXACT [ChemIDplus:]
synonym: "2-(2,2-dicyclohexylethyl)piperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perhexilene" EXACT [NIST Chemistry WebBook:]
synonym: "C19H35N" RELATED FORMULA [ChemIDplus:]
synonym: "C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYXKNKQEMFBLER-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4979856 "Beilstein Registry Number"
xref: ChemIDplus:6621-47-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:6621-47-2 "CAS Registry Number"
is_a: CHEBI:26151
relationship: has_role CHEBI:35554

[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" EXACT [NIST Chemistry WebBook:]
synonym: "1-cyclohexylpiperidine" RELATED [ChemIDplus:]
synonym: "Cyclohexylpiperidine" EXACT [ChemIDplus:]
synonym: "C11H21N" RELATED FORMULA [ChemIDplus:]
synonym: "C1CCC(CC1)N1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H21N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11H,1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSSKLTAHHALFRW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3319-01-5 "CAS Registry Number"
xref: Beilstein:105594 "Beilstein Registry Number"
xref: ChemIDplus:3319-01-5 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "MCPPF" EXACT [ChemIDplus:]
synonym: "FMCP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDWGWHKCNGASHA-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86630-50-4 "CAS Registry Number"
xref: Beilstein:3578928 "Beilstein Registry Number"
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:38897
relationship: has_role CHEBI:38849

[Term]
id: CHEBI:39017
name: N-ethylpiperidine
alt_id: CHEBI:127699
def: "A piperidine that has formula C7H15N." []
synonym: "N-Aethylpiperidin" EXACT [ChEBI:]
synonym: "1-ethylpiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H15N" RELATED FORMULA [ChemIDplus:]
synonym: "CCN1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTLZVHNRZJPSMI-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:102643 "Beilstein Registry Number"
xref: ChemIDplus:766-09-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=USAAEUHMVCSUQS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:564-11-4 "CAS Registry Number"
xref: Beilstein:1598022 "Beilstein Registry Number"
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:39017

[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
alt_id: CHEBI:394745
def: "A bipiperidine that has formula C10H20N2." []
synonym: "1,4'-bipiperidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-PIPERIDINO-PIPERIDINE" EXACT [MSDchem:]
synonym: "4-piperidin-1-ylpiperidine" EXACT [ChEBI:]
synonym: "1,4'-bipiperidyl" EXACT [ChemIDplus:]
synonym: "C10H20N2" RELATED FORMULA [ChEBI:]
synonym: "C1CCN(CC1)C1CCNCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDVBKXJMLILLLB-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1098957 "Beilstein Registry Number"
xref: MSDchem:4PN "MSDchem"
xref: Gmelin:1723446 "Gmelin Registry Number"
xref: ChemIDplus:4897-50-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFDISQIDKZUABE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:6130-94-5 "CAS Registry Number"
xref: Beilstein:106728 "Beilstein Registry Number"
xref: ChemIDplus:6130-94-5 "CAS Registry Number"
is_a: CHEBI:49328

[Term]
id: CHEBI:48585
name: heteroarylpiperidine
synonym: "heteroarylpiperidines" EXACT [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:48586
name: pyridazinylpiperidine
synonym: "pyridazinylpiperidines" EXACT [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:7478
name: naratriptan
alt_id: CHEBI:350297
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" EXACT [ChemIDplus:]
synonym: "N-methyl-2-[3-(1-methyl-4-piperidyl)-1H-indol-5-yl]-ethanesulfonamide" EXACT [IUPHAR:]
synonym: "naratriptanum" EXACT INN [WHO MedNet:]
synonym: "C17H25N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMKVXSZCKVJAGH-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121679-13-8 "CAS Registry Number"
xref: DrugBank:DB00952 "DrugBank"
xref: KEGG COMPOUND:121679-13-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07792 "KEGG COMPOUND"
xref: Beilstein:7656719 "Beilstein Registry Number"
is_a: CHEBI:35358
relationship: has_role CHEBI:35941
is_a: CHEBI:27162
is_a: CHEBI:48585

[Term]
id: CHEBI:40990
name: (5R)-6-hydroxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]-5-phenyluracil
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:48585

[Term]
id: CHEBI:31889
name: nadifloxacin
alt_id: CHEBI:418321
def: "A pyridoquinoline that has formula C19H21FN2O4." []
synonym: "Nadifloxacin" EXACT [ChemIDplus:]
synonym: "NDFX" EXACT [KEGG DRUG:]
synonym: "OPC-7251" EXACT [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" EXACT [KEGG DRUG:]
synonym: "C19H21FN2O4" RELATED FORMULA [KEGG DRUG:]
synonym: "CC1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYJTVFIEFKZWCJ-LNNLXFCOCB" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01147 "KEGG DRUG"
xref: ChemIDplus:124858-35-1 "CAS Registry Number"
xref: Beilstein:4212500 "Beilstein Registry Number"
relationship: has_role CHEBI:36047
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYJTVFIEFKZWCJ-BEENKPFDDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:7084298 "Beilstein Registry Number"
is_a: CHEBI:31889
relationship: is_enantiomer_of CHEBI:37908

[Term]
id: CHEBI:37908
name: (S)-nadifloxacin
alt_id: CHEBI:418592
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" EXACT [ChEBI:]
synonym: "C19H21FN2O4" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYJTVFIEFKZWCJ-YSUSXCDHDH" EXACT InChIKey [ChEBI:]
xref: Beilstein:7084299 "Beilstein Registry Number"
is_a: CHEBI:31889
relationship: is_enantiomer_of CHEBI:37907

[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:48588
name: aminopiperidine
synonym: "aminopiperidines" EXACT [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:461203
name: (4-amino-2-\{[1-(methylsulfonyl)piperidin-4-yl]amino\}pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone
alt_id: CHEBI:43844
is_a: CHEBI:38338
is_a: CHEBI:37143
is_a: CHEBI:35358
is_a: CHEBI:48588

[Term]
id: CHEBI:472164
name: (4R,5R)-5-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
alt_id: CHEBI:42903
is_a: CHEBI:38298
is_a: CHEBI:37143
is_a: CHEBI:48588
is_a: CHEBI:48589

[Term]
id: CHEBI:48589
name: piperidone
synonym: "piperidones" EXACT [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:407914
name: 2-[(2-oxo-2-piperidin-1-ylethyl)sulfanyl]-6-(trifluoromethyl)pyrimidin-4-ol
alt_id: CHEBI:40995
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:46576
name: (3S)-3-hydroxypiperidin-2-one
is_a: CHEBI:48590
is_a: CHEBI:48589

[Term]
id: CHEBI:48590
name: hydroxypiperidine
synonym: "hydroxypiperidines" EXACT [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: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:238846
name: (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol
alt_id: CHEBI:41997
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:238719
name: (2R,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol
alt_id: CHEBI:41938
is_a: CHEBI:48617

[Term]
id: CHEBI:223534
name: (2S,3R,4R,5R)-5-(hydroxymethyl)piperidine-2,3,4-triol
alt_id: CHEBI:44369
is_a: CHEBI:48617

[Term]
id: CHEBI:458234
name: (3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
alt_id: CHEBI:42570
is_a: CHEBI:48590

[Term]
id: CHEBI:43737
name: 3,4,5-trihydroxypiperidin-2-one oxime
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:444658
name: (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol
alt_id: CHEBI:43325
is_a: CHEBI:48590

[Term]
id: CHEBI:278289
name: (3R,4r,5S)-piperidine-3,4,5-triol
alt_id: CHEBI:46389
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
alt_id: CHEBI:103859
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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Haldol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "haloperidolum" EXACT INN [ChemIDplus:]
synonym: "4-(4-(para-chlorophenyl)-4-hydroxypiperidino)-4'-fluorobutyrophenone" EXACT [NIST Chemistry WebBook:]
synonym: "4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(4-fluorophenyl)-butan-1-one" EXACT [IUPHAR:]
synonym: "4'-fluoro-4-(4-(p-chlorophenyl)-4-hydroxypiperidinyl)butyrophenone" EXACT [NIST Chemistry WebBook:]
synonym: "1-(3-p-fluorobenzoylpropyl)-4-p-chlorophenyl-4-hydroxypiperidine" EXACT [ChemIDplus:]
synonym: "C21H23ClFNO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNEPOXFFQSENCJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Patent:US3438991 "Patent"
xref: KEGG DRUG:D00136 "KEGG DRUG"
xref: Beilstein:331267 "Beilstein Registry Number"
xref: Patent:BE577977 "Patent"
xref: ChemIDplus:52-86-8 "CAS Registry Number"
xref: Patent:GB895309 "Patent"
xref: NIST Chemistry WebBook:52-86-8 "CAS Registry Number"
xref: DrugBank:DB00502 "DrugBank"
xref: KEGG COMPOUND:52-86-8 "CAS Registry Number"
xref: CiteXplore:7602118 "PubMed citation"
xref: KEGG COMPOUND:C01814 "KEGG COMPOUND"
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:35476
is_a: CHEBI:48590
is_a: CHEBI:36683
is_a: CHEBI:37143

[Term]
id: CHEBI:31981
name: periciazine
alt_id: CHEBI:518410
def: "A phenothiazine that has formula C21H23N3OS." []
synonym: "periciazine" RELATED INN [WHO MedNet:]
synonym: "10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile" EXACT [ChemIDplus:]
synonym: "Propericiazine" EXACT [ChemIDplus:]
synonym: "periciazinum" EXACT INN [WHO MedNet:]
synonym: "2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Piperocyanomazine" EXACT [ChemIDplus:]
synonym: "2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "periciazine" RELATED INN [WHO MedNet:]
synonym: "Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine" EXACT [ChemIDplus:]
synonym: "periciazina" EXACT INN [WHO MedNet:]
synonym: "C21H23N3OS" RELATED FORMULA [KEGG DRUG:]
synonym: "OC1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C#N)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUALIOATIOESLM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:576739 "Beilstein Registry Number"
xref: ChemIDplus:2622-26-6 "CAS Registry Number"
xref: Patent:FR1212031 "Patent"
xref: KEGG DRUG:D01485 "KEGG DRUG"
is_a: CHEBI:18379
is_a: CHEBI:38093
is_a: CHEBI:48590
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:37887

[Term]
id: CHEBI:48620
name: sulfanylpiperidine
synonym: "sulfanylpiperidines" EXACT [ChEBI:]
is_a: CHEBI:26151

[Term]
id: CHEBI:142075
name: (3R,4R)-4-\{4-[3-(benzyloxy)propoxy]phenyl\}-3-(naphthalen-2-ylmethoxy)piperidine
alt_id: CHEBI:41186
is_a: CHEBI:25477
is_a: CHEBI:26151

[Term]
id: CHEBI:48629
name: iminopiperidine
synonym: "iminopiperidines" EXACT [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:105666
name: 1-(1-phenylcyclohexyl)piperidine
alt_id: CHEBI:39633
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:468732
name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
alt_id: CHEBI:40008
is_a: CHEBI:38769
is_a: CHEBI:26151
is_a: CHEBI:24828
is_a: CHEBI:18379

[Term]
id: CHEBI:468739
name: 3-(5-\{[4-(aminomethyl)piperidin-1-yl]methyl\}-1H-indol-2-yl)quinolin-2(1H)-one
alt_id: CHEBI:39923
is_a: CHEBI:26151
is_a: CHEBI:24828
is_a: CHEBI:23765

[Term]
id: CHEBI:342010
name: 4-(4-fluorobenzyl)piperidine
alt_id: CHEBI:40086
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:477584
name: 6-\{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl\}-9H-purine
alt_id: CHEBI:47444
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" EXACT [ChEBI:]
is_a: CHEBI:35580
is_a: CHEBI:26151

[Term]
id: CHEBI:48737
name: N-oxyethylpiperidine
synonym: "N-oxyethylpiperidines" EXACT [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:209055
name: (2S,3R)-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
alt_id: CHEBI:42292
is_a: CHEBI:48616
is_a: CHEBI:33853
is_a: CHEBI:48737

[Term]
id: CHEBI:401972
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
alt_id: CHEBI:41501
is_a: CHEBI:38672
is_a: CHEBI:37143
is_a: CHEBI:48737

[Term]
id: CHEBI:486854
name: 6-[4-(methylsulfonyl)phenyl]-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
alt_id: CHEBI:43768
is_a: CHEBI:25392
is_a: CHEBI:48737

[Term]
id: CHEBI:45355
name: raloxiphene
is_a: CHEBI:38836
is_a: CHEBI:48737

[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" EXACT [ChEBI:]
is_a: CHEBI:26151
is_a: CHEBI:35358

[Term]
id: CHEBI:433108
name: N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
alt_id: CHEBI:40984
relationship: has_functional_parent CHEBI:29368
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:50214
name: pizotifen maleate
synonym: "OC(=O)\\C=C/C([O-])=O.C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC19H22NS.C4H3O4/h20H;5H/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGYSHFFKUHGBIK-GCURUZBVDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26151
relationship: has_part CHEBI:50318

[Term]
id: CHEBI:50213
name: pizotifen malate
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48279
relationship: has_part CHEBI:50212
is_a: CHEBI:26151

[Term]
id: CHEBI:50381
name: miglustat
def: "A piperidine that has formula C10H21NO4." []
synonym: "N-(n-Butyl)deoxynojirimycin" EXACT [ChemIDplus:]
synonym: "n-Butyl deoxynojirimycin" EXACT [ChemIDplus:]
synonym: "miglustatum" EXACT INN [ChEBI:]
synonym: "Zavesca" EXACT BRAND_NAME [DrugBank:]
synonym: "N-Butylmoranoline" EXACT [ChemIDplus:]
synonym: "N-butyl-1-deoxynojirimycin" EXACT [ChemIDplus:]
synonym: "(2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "BuDNJ" EXACT [ChemIDplus:]
synonym: "Butyldeoxynojirimycin" EXACT [ChemIDplus:]
synonym: "miglustat" RELATED INN [ChEBI:]
synonym: "NB-DNJ" EXACT [ChemIDplus:]
synonym: "SC-48334" EXACT [ChemIDplus:]
synonym: "C10H21NO4" RELATED FORMULA [ChEBI:]
synonym: "CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQRORFVVSGFNRO-UTINFBMNBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5862029 "Beilstein Registry Number"
xref: ChemIDplus:72599-27-0 "CAS Registry Number"
xref: KEGG DRUG:D05032 "KEGG DRUG"
xref: DrugBank:DB00419 "DrugBank"
relationship: has_role CHEBI:50382
is_a: CHEBI:26151
relationship: has_role CHEBI:22587

[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" EXACT [DrugBank:]
synonym: "Metisene" EXACT [DrugBank:]
synonym: "metixeno" EXACT INN [ChEBI:]
synonym: "metixene" RELATED INN [ChEBI:]
synonym: "metixenum" EXACT INN [ChEBI:]
synonym: "C20H23NS" RELATED FORMULA [ChemIDplus:]
synonym: "CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJFJKKXQDNNUJF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00340 "DrugBank"
xref: ChemIDplus:4969-02-2 "CAS Registry Number"
xref: Beilstein:267181 "Beilstein Registry Number"
is_a: CHEBI:50930
is_a: CHEBI:26151
relationship: has_role CHEBI:48407
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:37956

[Term]
id: CHEBI:4638
name: diphenidol
alt_id: CHEBI:186466
def: "A tertiary alcohol that has formula C21H27NO." []
synonym: "Diphenyl(3-(1-piperidyl)propyl)carbinol" EXACT [ChemIDplus:]
synonym: "Diphenidol" EXACT [KEGG COMPOUND:]
synonym: "difenidol" EXACT INN [ChemIDplus:]
synonym: "1,1-diphenyl-4-piperidin-1-ylbutan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "difenidolum" EXACT INN [WHO MedNet:]
synonym: "difenidol" EXACT INN [WHO MedNet:]
synonym: "alpha,alpha-Diphenyl-1-piperidinebutanol" EXACT [ChemIDplus:]
synonym: "difenidol" EXACT INN [WHO MedNet:]
synonym: "C21H27NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGAKLTJNUQRZJU-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:972-02-1 "CAS Registry Number"
xref: Beilstein:265884 "Beilstein Registry Number"
xref: Patent:US2411664 "Patent"
xref: KEGG COMPOUND:C06961 "KEGG COMPOUND"
xref: KEGG DRUG:D03858 "KEGG DRUG"
xref: DrugBank:DB01231 "DrugBank"
xref: Patent:GB683950 "Patent"
is_a: CHEBI:26151
relationship: has_role CHEBI:50919
is_a: CHEBI:26878

[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: "loperamida" EXACT INN [ChemIDplus:]
synonym: "loperamidum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDOIQAHITMMDAJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:53179-11-6 "CAS Registry Number"
xref: Patent:US3714159 "Patent"
xref: Patent:FR2100711 "Patent"
xref: KEGG COMPOUND:53179-11-6 "CAS Registry Number"
xref: Beilstein:1558273 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07080 "KEGG COMPOUND"
is_a: CHEBI:26151
relationship: has_role CHEBI:55322
relationship: has_role CHEBI:55323

[Term]
id: CHEBI:2896
name: astemizole
alt_id: CHEBI:165605
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: "1-(p-Fluorobenzyl)-2-((1-(2-(p-methoxyphenyl)ethyl)piperid-4-yl)amino)benzimidazole" EXACT [ChemIDplus:]
synonym: "Astemison" EXACT [ChemIDplus:]
synonym: "astemizolum" EXACT INN [ChemIDplus:]
synonym: "1-(p-Fluorobenzyl)-2-((1-(p-methoxyphenethyl)-4-piperidyl)amino)benzimidazole" EXACT [ChemIDplus:]
synonym: "1-(4-fluorobenzyl)-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "astemizol" EXACT INN [ChemIDplus:]
synonym: "C28H31FN4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXDALQBWZGODGZ-SREBMQDQCD" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00234 "KEGG DRUG"
xref: Beilstein:4830190 "Beilstein Registry Number"
xref: DrugBank:68844-77-9 "CAS Registry Number"
xref: KEGG COMPOUND:68844-77-9 "CAS Registry Number"
xref: KEGG DRUG:68844-77-9 "CAS Registry Number"
xref: KEGG COMPOUND:C06832 "KEGG COMPOUND"
xref: Patent:US4219559 "Patent"
xref: DrugBank:DB00637 "DrugBank"
xref: ChemIDplus:68844-77-9 "CAS Registry Number"
xref: Patent:EP5318 "Patent"
is_a: CHEBI:22715
is_a: CHEBI:26151
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:50857

[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" EXACT [ChemIDplus:]
synonym: "10-[(1-methylpiperidin-4-yl)methyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H22N2S" RELATED FORMULA [ChEBI:]
synonym: "CN1CCC(CC1)CN1c2ccccc2Sc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLAKWHKNGHJWKA-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3772-71-2 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:1139633 "Beilstein Registry Number"
is_a: CHEBI:38093
is_a: CHEBI:26151
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:50919

[Term]
id: CHEBI:38304
name: diazolidine
synonym: "diazolidines" EXACT [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: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:38312
name: pyrazolidines
is_a: CHEBI:38304

[Term]
id: CHEBI:9342
name: sulfinpyrazone
alt_id: CHEBI:160232
def: "A pyrazolidine that has formula C23H20N2O3S." []
synonym: "Anturane (TN)" EXACT [KEGG DRUG:]
synonym: "4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione" EXACT [ChemIDplus:]
synonym: "Sulfoxyphenylpyrazolidine" EXACT [KEGG COMPOUND:]
synonym: "1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine" EXACT [ChemIDplus:]
synonym: "Sulfinpyrazone" EXACT [KEGG COMPOUND:]
synonym: "1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione" EXACT [ChemIDplus:]
synonym: "C23H20N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBGGBVCUIVRRBF-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:713597 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07317 "KEGG COMPOUND"
xref: ChemIDplus:57-96-5 "CAS Registry Number"
xref: KEGG DRUG:D00449 "KEGG DRUG"
xref: KEGG COMPOUND:57-96-5 "CAS Registry Number"
relationship: has_role CHEBI:35841
is_a: CHEBI:35813
is_a: CHEBI:38312

[Term]
id: CHEBI:31749
name: kebuzone
is_a: CHEBI:38312

[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:38313
name: diazines
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:39447
name: pyrimidines
alt_id: CHEBI:26448
alt_id: CHEBI:13681
is_a: CHEBI:38313

[Term]
id: CHEBI:3223
name: buspirone
alt_id: CHEBI:103599
def: "An azaspiro compound that has formula C21H31N5O2." []
synonym: "buspirone" RELATED INN [WHO MedNet:]
synonym: "buspirone" RELATED INN [ChemIDplus:]
synonym: "buspironum" EXACT INN [WHO MedNet:]
synonym: "8-(4-(4-(2-Pyrimidinyl)-1-piperizinyl)butyl)-8-azaspiro(4,5)decane-7,9-dione" EXACT [ChemIDplus:]
synonym: "Buspirone" EXACT [KEGG COMPOUND:]
synonym: "8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "buspirona" EXACT INN [WHO MedNet:]
synonym: "C21H31N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWCRAEMEVRGPNT-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00490 "DrugBank"
xref: Patent:US3717634 "Patent"
xref: ChemIDplus:36505-84-7 "CAS Registry Number"
xref: KEGG DRUG:D07593 "KEGG DRUG"
xref: Patent:DE2057845 "Patent"
xref: KEGG COMPOUND:36505-84-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06861 "KEGG COMPOUND"
xref: Beilstein:964904 "Beilstein Registry Number"
relationship: has_role CHEBI:35474
is_a: CHEBI:35624
is_a: CHEBI:39447
is_a: CHEBI:46848
is_a: CHEBI:46845

[Term]
id: CHEBI:32161
name: sulfadimethoxine
alt_id: CHEBI:193930
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" EXACT [ChemIDplus:]
synonym: "sulfadimethoxinum" EXACT INN [ChemIDplus:]
synonym: "4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-sulfanilamido-2,4-dimethoxypyrimidine" EXACT [ChemIDplus:]
synonym: "Agribon (TN)" EXACT [KEGG DRUG:]
synonym: "Abcid (TN)" EXACT [KEGG DRUG:]
synonym: "Sulfadimethoxine" EXACT [KEGG DRUG:]
synonym: "Sulphadimethoxine" EXACT [ChemIDplus:]
synonym: "2,6-dimethoxy-4-sulfanilamidopyrimidine" EXACT [ChemIDplus:]
synonym: "2,4-dimethoxy-6-sulfanilamido-1,3-diazine" EXACT [ChemIDplus:]
synonym: "sulfadimetoxina" EXACT INN [ChemIDplus:]
synonym: "4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "2,6-dimethoxy-4-(p-aminobenzenesulfonamido)pyrimidine" EXACT [ChemIDplus:]
synonym: "Sulfadimethoxydiazine" EXACT [ChemIDplus:]
synonym: "C12H14N4O4S" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZORFUFYDOWNEF-WYUMXYHSCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:677830 "Gmelin Registry Number"
xref: KEGG DRUG:122-11-2 "CAS Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: KEGG DRUG:D01142 "KEGG DRUG"
xref: ChemIDplus:122-11-2 "CAS Registry Number"
xref: Beilstein:306856 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:45373
relationship: has_role CHEBI:35441
is_a: CHEBI:39447

[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:48443
name: pyrimidinium salt
synonym: "pyrimidinium salts" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:35800
is_a: CHEBI:39447

[Term]
id: CHEBI:212224
name: 6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
alt_id: CHEBI:44442
is_a: CHEBI:48503
is_a: CHEBI:38338

[Term]
id: CHEBI:48507
name: nitropyrimidine
synonym: "nitropyrimidines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:48536
name: amidopyrimidine
synonym: "amidopyrimidines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:585218
name: [(4R)-4-(3-hydroxyphenyl)-1,6-dimethyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl](phenyl)methanone
alt_id: CHEBI:43993
is_a: CHEBI:47956
is_a: CHEBI:48546

[Term]
id: CHEBI:9329
name: sulfadoxine
alt_id: CHEBI:530546
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" EXACT INN [ChemIDplus:]
synonym: "Sulfadoxine" EXACT [KEGG COMPOUND:]
synonym: "sulfadoxinum" EXACT INN [ChemIDplus:]
synonym: "Sulforthomidine" EXACT [ChemIDplus:]
synonym: "Sulphadoxine" EXACT [ChemIDplus:]
synonym: "Sulphormethoxine" EXACT [ChemIDplus:]
synonym: "4-Sulfanilamido-5,6-dimethoxypyrimidine" EXACT [ChemIDplus:]
synonym: "sulfadoxine" RELATED INN [KEGG DRUG:]
synonym: "C12H14N4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJSFRIWCGOHTNF-WYUMXYHSCN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01299 "DrugBank"
xref: CiteXplore:11431418 "PubMed citation"
xref: KEGG COMPOUND:C07630 "KEGG COMPOUND"
xref: Beilstein:625453 "Beilstein Registry Number"
xref: ChemIDplus:2447-57-6 "CAS Registry Number"
xref: KEGG DRUG:D00580 "KEGG DRUG"
xref: KEGG COMPOUND:2447-57-6 "CAS Registry Number"
relationship: has_role CHEBI:36047
relationship: has_role CHEBI:38068
is_a: CHEBI:35358
is_a: CHEBI:39447

[Term]
id: CHEBI:50698
name: pyrimidine N-oxide
synonym: "pyrimidine N-oxide" EXACT [ChEBI:]
synonym: "pyrimidine N-oxides" EXACT [ChEBI:]
is_a: CHEBI:35580
is_a: CHEBI:39447

[Term]
id: CHEBI:6942
name: minoxidil
alt_id: CHEBI:151042
def: "A pyrimidine N-oxide that has formula C9H15N5O." []
synonym: "Regaine" EXACT BRAND_NAME [DrugBank:]
synonym: "Tricoxidil" EXACT BRAND_NAME [DrugBank:]
synonym: "Apo-Gain" EXACT BRAND_NAME [DrugBank:]
synonym: "Minoximen" EXACT BRAND_NAME [DrugBank:]
synonym: "6-(piperidin-1-yl)pyrimidine-2,4-diamine 3-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rogaine" EXACT BRAND_NAME [DrugBank:]
synonym: "Normoxidil" EXACT BRAND_NAME [DrugBank:]
synonym: "Alostil" EXACT BRAND_NAME [DrugBank:]
synonym: "Lonolox" EXACT BRAND_NAME [DrugBank:]
synonym: "C9H15N5O" RELATED FORMULA [KEGG DRUG:]
synonym: "Nc1cc(nc(N)[n+]1[O-])N2CCCCC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFMITUMMTDLWHR-QMLCPYSLCW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00350 "DrugBank"
xref: Patent:US3382247 "Patent"
xref: KEGG DRUG:D00418 "KEGG DRUG"
xref: Patent:NL6615385 "Patent"
xref: KEGG DRUG:38304-91-5 "CAS Registry Number"
is_a: CHEBI:50698
relationship: has_role CHEBI:35620

[Term]
id: CHEBI:20552
name: 5-bromouracil
def: "A pyrimidine that has formula C4H3BrN2O2." []
synonym: "1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "5-bromopyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "bromouracil" EXACT [ChemIDplus:]
synonym: "5-bromo-2,4(1H,3H)-pyrimidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "C4H3BrN2O2" RELATED FORMULA [ChEBI:]
synonym: "BrC1=CNC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQLQRFGHAALLLE-ZDKSUBDRCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:127176 "Beilstein Registry Number"
xref: Gmelin:486432 "Gmelin Registry Number"
xref: ChemIDplus:51-20-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:51-20-7 "CAS Registry Number"
is_a: CHEBI:39447
relationship: has_functional_parent CHEBI:17568
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:51450
name: bosentan
alt_id: CHEBI:193617
def: "A primary alcohol that has formula C27H29N5O6S." []
synonym: "4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide" EXACT [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" EXACT INN [WHO MedNet:]
synonym: "p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "C27H29N5O6S" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1ccccc1Oc2c(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)-c4ncccn4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJPICJJJRGTNOD-OKPOJWAQCQ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07538 "KEGG DRUG"
xref: DrugBank:DB00559 "DrugBank"
xref: ChemIDplus:147536-97-8 "CAS Registry Number"
xref: Patent:US2986573 "Patent"
is_a: CHEBI:35358
is_a: CHEBI:39447
is_a: CHEBI:15734
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:51451

[Term]
id: CHEBI:32166
name: sulfisomidine
alt_id: CHEBI:616056
def: "A pyrimidine compound having methyl substituents at the 2- and 6-positions and a 4-aminobenzenesulfonamido group at the 4-position." []
synonym: "solfisomidina" EXACT INN [ChemIDplus:]
synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "Sulphasomidine" EXACT [ChemIDplus:]
synonym: "2,6-Dimethyl-4-sulfanilamidopyrimidine" EXACT [ChemIDplus:]
synonym: "Sulfisomidine" EXACT [ChemIDplus:]
synonym: "Sulfasomidine" EXACT [NIST Chemistry WebBook:]
synonym: "sulfaisodimidinum" EXACT INN [ChemIDplus:]
synonym: "4-amino-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfaisodimidine" EXACT [KEGG DRUG:]
synonym: "6-Sulfanilamido-2,4-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "4-Sulfa-2,6-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "6-(p-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "6-(p-Aminobenzenesulfonyl)amino-2,4-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "4-Sulfanilamido-2,6-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "N(1)-(2,6-Dimethyl-4-pyrimidinyl)sulfanilamide" EXACT [NIST Chemistry WebBook:]
synonym: "(p-Aminobenzolsulfonyl)-4-amino-2,6-dimethylpyrimidin" EXACT [ChemIDplus:]
synonym: "2,4-Dimethyl-6-sulfanilamidopyrimidine" EXACT [ChemIDplus:]
synonym: "6-(4-Aminobenzenesulfonamido)-2,4-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "C12H14N4O2S" RELATED FORMULA [KEGG DRUG:]
synonym: "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZMCKZRAOLZXAZ-WYUMXYHSCI" EXACT InChIKey [ChEBI:]
xref: Patent:FR886009 "Patent"
xref: KEGG DRUG:D01526 "KEGG DRUG"
xref: CiteXplore:11431418 "PubMed citation"
xref: KEGG DRUG:515-64-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:515-64-0 "CAS Registry Number"
xref: Patent:US2429184 "Patent"
xref: Beilstein:261305 "Beilstein Registry Number"
xref: ChemIDplus:515-64-0 "CAS Registry Number"
xref: Patent:US2351333 "Patent"
xref: Patent:US2386852 "Patent"
is_a: CHEBI:39447
relationship: has_role CHEBI:35441
relationship: has_functional_parent CHEBI:45373

[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" EXACT [ChemIDplus:]
synonym: "4-Amino-N-(5-methoxy-2-pyrimidinyl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "Solfametossidiazina" EXACT [ChemIDplus:]
synonym: "Sulfamethoxypyrimidine" EXACT [ChemIDplus:]
synonym: "Sulphamethoxydiazine" EXACT [ChemIDplus:]
synonym: "sulfamethoxidiazine" EXACT [ChEBI:]
synonym: "2-Sulfanilamido-5-methoxypyrimidin" EXACT [ChemIDplus:]
synonym: "N(1)-(5-Methoxy-2-pyrimidinyl)sulfanilamide" EXACT [ChemIDplus:]
synonym: "Sulfa-5-methoxypyrimidine" EXACT [ChemIDplus:]
synonym: "Sulfamethoxine" EXACT [ChemIDplus:]
synonym: "5-Methoxysulfadiazine" EXACT [NIST Chemistry WebBook:]
synonym: "2-Sulfanilamido-5-methoxypyrimidine" EXACT [ChemIDplus:]
synonym: "4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfametoxydiazine" EXACT INN [KEGG DRUG:]
synonym: "2-(4-Aminobenzenesulfonamido)-5-methoxypyrimidine" EXACT [ChemIDplus:]
synonym: "5-Methoxy-2-sulfanilamidopyrimidine" EXACT [ChemIDplus:]
synonym: "sulfametoxidiazina" EXACT INN [ChemIDplus:]
synonym: "sulfametoxydiazinum" EXACT INN [ChemIDplus:]
synonym: "Sulphameter" EXACT [NIST Chemistry WebBook:]
synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:]
synonym: "COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPTONYMQFTZPKC-YAQRNVERCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:621130 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:651-06-9 "CAS Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: Patent:DE1101428 "Patent"
xref: Patent:BE633513 "Patent"
xref: KEGG DRUG:651-06-9 "CAS Registry Number"
xref: ChemIDplus:651-06-9 "CAS Registry Number"
xref: KEGG DRUG:D02517 "KEGG DRUG"
xref: Gmelin:2615207 "Gmelin Registry Number"
xref: Patent:US3214335 "Patent"
is_a: CHEBI:39447
relationship: has_role CHEBI:35441
relationship: has_functional_parent CHEBI:45373
relationship: has_role CHEBI:35846
relationship: has_role CHEBI:35816

[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" EXACT [NIST Chemistry WebBook:]
synonym: "N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide" EXACT [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" EXACT [ChemIDplus:]
synonym: "N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide" EXACT [NIST Chemistry WebBook:]
synonym: "Sulfadimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "sulfadimidinum" EXACT INN [ChemIDplus:]
synonym: "Sulphadimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "2-Sulfanilamido-4,6-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "Sulfametazyny" EXACT [ChemIDplus:]
synonym: "Sulfamezathine" EXACT [ChemIDplus:]
synonym: "2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" EXACT [ChemIDplus:]
synonym: "sulfadimidina" EXACT INN [ChemIDplus:]
synonym: "2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin" EXACT [ChemIDplus:]
synonym: "Sulphamethazine" EXACT [ChemIDplus:]
synonym: "4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide" EXACT [ChEMBL:]
synonym: "SMZ" EXACT [ChEBI:]
synonym: "sulfadimidine" EXACT INN [KEGG DRUG:]
synonym: "(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin" EXACT [ChEBI:]
synonym: "Sulfametazina" EXACT [ChemIDplus:]
synonym: "4,6-Dimethyl-2-sulfanilamidopyrimidine" EXACT [ChemIDplus:]
synonym: "Sulfadimethyldiazine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASWVTGNCAZCNNR-WYUMXYHSCK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:57-68-1 "CAS Registry Number"
xref: CiteXplore:9886437 "PubMed citation"
xref: Gmelin:1009759 "Gmelin Registry Number"
xref: Patent:US3119818 "Patent"
xref: CiteXplore:11431418 "PubMed citation"
xref: KEGG DRUG:D02436 "KEGG DRUG"
xref: Patent:GB552887 "Patent"
xref: ChEMBL:17311370 "PubMed citation"
xref: ChEMBL:7021831 "PubMed citation"
xref: DrugBank:DB01582 "DrugBank"
xref: Beilstein:261304 "Beilstein Registry Number"
xref: ChEMBL:6864729 "PubMed citation"
xref: ChEMBL:15603963 "PubMed citation"
xref: ChEMBL:14552772 "PubMed citation"
xref: ChemIDplus:57-68-1 "CAS Registry Number"
xref: Patent:US2407966 "Patent"
xref: Patent:GB546158 "Patent"
is_a: CHEBI:39447
relationship: has_role CHEBI:35441
relationship: has_functional_parent CHEBI:45373

[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" EXACT [ChemIDplus:]
synonym: "2-(Sulfanilamido)-4-methylpyrimidine" EXACT [ChemIDplus:]
synonym: "2-Sulfa-4-methylpyrimidine" EXACT [ChemIDplus:]
synonym: "sulfamerazine" RELATED INN [KEGG DRUG:]
synonym: "N(1)-(4-Methyl-2-pyrimidinyl)sulfanilamide" EXACT [ChemIDplus:]
synonym: "(p-Aminobenzolsulfonyl)-2-amino-4-methylpyrimidin" EXACT [ChemIDplus:]
synonym: "N-(4-Methyl-2-pyrimidyl)sulfanilamide" EXACT [ChemIDplus:]
synonym: "4-Amino-N-(4-methyl-2-pyrimidinyl)-benzenesulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "sulfamerazinum" EXACT INN [ChemIDplus:]
synonym: "4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-Aminobenzenesulfonamido)-4-methylpyrimidine" EXACT [ChemIDplus:]
synonym: "sulfamerazina" EXACT INN [ChemIDplus:]
synonym: "Sulfamethyldiazine" EXACT [ChemIDplus:]
synonym: "2-(p-Aminobenzolsulfonamido)-4-methylpyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "C11H12N4O2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPPBRPIAZZHUNT-YAQRNVERCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:127-79-7 "CAS Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: CiteXplore:2434548 "PubMed citation"
xref: DrugBank:127-79-7 "CAS Registry Number"
xref: KEGG DRUG:D02435 "KEGG DRUG"
xref: KEGG DRUG:127-79-7 "CAS Registry Number"
xref: Gmelin:219949 "Gmelin Registry Number"
xref: ChEMBL:6864729 "PubMed citation"
xref: DrugBank:DB01581 "DrugBank"
xref: ChemIDplus:127-79-7 "CAS Registry Number"
xref: Patent:US2407966 "Patent"
xref: Beilstein:249133 "Beilstein Registry Number"
is_a: CHEBI:39447
relationship: has_role CHEBI:35441
relationship: has_functional_parent CHEBI:45373

[Term]
id: CHEBI:26432
name: pyrimidine nucleobase
synonym: "pyrimidine bases" EXACT [ChEBI:]
synonym: "pyrimidine nucleobase" EXACT [ChEBI:]
synonym: "pyrimidine nucleobases" EXACT [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: "A pyrimidine nucleobase that has formula C4H5N3O." []
synonym: "4-amino-2-hydroxypyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "Cytosin" EXACT [ChEBI:]
synonym: "Zytosin" EXACT [ChEBI:]
synonym: "Cyt" EXACT [CBN:]
synonym: "4-amino-2(1H)-pyrimidinone" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminopyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytosine" EXACT [KEGG COMPOUND:]
synonym: "cytosine" EXACT [UniProt:]
synonym: "C" RELATED [ChEBI:]
synonym: "C4H5N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc[nH]c(=O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h6H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPTASPLRGRRNAP-WQDBGGICCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:82472 "Gmelin Registry Number"
xref: ChemIDplus:71-30-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:71-30-7 "CAS Registry Number"
xref: Beilstein:2637 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00380 "KEGG COMPOUND"
xref: KEGG COMPOUND:71-30-7 "CAS Registry Number"
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" EXACT [KEGG DRUG:]
synonym: "Ancobon (TN)" EXACT [KEGG DRUG:]
synonym: "5-Fluorocytosine" EXACT [ChemIDplus:]
synonym: "4-amino-5-fluoropyrimidin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Fluorocystosine" EXACT [ChemIDplus:]
synonym: "Flucytosine" EXACT [KEGG DRUG:]
synonym: "C4H4FN3O" RELATED FORMULA [KEGG DRUG:]
synonym: "Nc1nc(=O)[nH]cc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)/f/h7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRECTZIEBJDKEO-KOOMONESCN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00323 "KEGG DRUG"
xref: KEGG DRUG:2022-85-7 "CAS Registry Number"
xref: ChemIDplus:2022-85-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16040
relationship: has_role CHEBI:35718
is_a: CHEBI:37143

[Term]
id: CHEBI:27551
name: 5-methylcytosine
alt_id: CHEBI:2094
alt_id: CHEBI:20608
def: "A cytosine derivative 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" EXACT [NIST Chemistry WebBook:]
synonym: "4-amino-5-methyl-2(1H)-pyrimidinone" EXACT [ChemIDplus:]
synonym: "5-Methylcytosine" EXACT [KEGG COMPOUND:]
synonym: "C5H7N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c[nH]c(=O)nc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/f/h7H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRSASMSXMSNRBT-KOOMONESCX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:554-01-8 "CAS Registry Number"
xref: ChemIDplus:554-01-8 "CAS Registry Number"
xref: Beilstein:120387 "Beilstein Registry Number"
xref: KEGG COMPOUND:554-01-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02376 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16040

[Term]
id: CHEBI:21839
name: N(4)-methylcytosine
relationship: has_functional_parent CHEBI:16040

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N3O3/c5-2-1(8)3(9)7-4(10)6-2/h1,3,8-9H,(H3,5,6,7,10)/f/h7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJFJEAILAVCIQJ-PTAWIYCUCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13484-98-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16040
is_a: CHEBI:38340

[Term]
id: CHEBI:560037
name: 1-methylcytosine
alt_id: CHEBI:39624
relationship: has_functional_parent CHEBI:16040

[Term]
id: CHEBI:43697
name: 1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylcytosine
relationship: has_functional_parent CHEBI:16040

[Term]
id: CHEBI:17821
name: thymine
alt_id: CHEBI:46017
alt_id: CHEBI:15247
alt_id: CHEBI:9580
alt_id: CHEBI:27004
def: "A pyrimidine nucleobase that has formula C5H6N2O2." []
synonym: "5-methyluracil" EXACT [NIST Chemistry WebBook:]
synonym: "5-methylpyrimidine-2,4(1H,3H)-dione" EXACT [IUPAC:]
synonym: "Thy" EXACT [CBN:]
synonym: "5-methyl-2,4(1H,3H)-pyrimidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "thymine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thymin" EXACT [ChemIDplus:]
synonym: "2,4-dihydroxy-5-methylpyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "THYMINE" EXACT [MSDchem:]
synonym: "Thymine" EXACT [KEGG COMPOUND:]
synonym: "T" RELATED [ChEBI:]
synonym: "C5H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c[nH]c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWQNBRDOKXIBIV-ZDKSUBDRCY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:65-71-4 "CAS Registry Number"
xref: ChemIDplus:65-71-4 "CAS Registry Number"
xref: Gmelin:278790 "Gmelin Registry Number"
xref: Beilstein:607626 "Beilstein Registry Number"
xref: MSDchem:TDR "MSDchem"
xref: KEGG COMPOUND:C00178 "KEGG COMPOUND"
xref: KEGG COMPOUND:65-71-4 "CAS Registry Number"
is_a: CHEBI:26432
is_a: CHEBI:38337

[Term]
id: CHEBI:27468
name: 5,6-dihydrothymine
alt_id: CHEBI:1998
alt_id: CHEBI:20510
synonym: "5,6-dihydrothymine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methyldihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dihydrothymine" EXACT [KEGG COMPOUND:]
synonym: "5,6-Dihydro-5-methyluracil" EXACT [KEGG COMPOUND:]
synonym: "5,6-Dihydrothymine" EXACT [KEGG COMPOUND:]
synonym: "C5H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1CNC(=O)NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBAKTGXDIBVZOO-ZDKSUBDRCE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:696-04-8 "CAS Registry Number"
xref: KEGG COMPOUND:696-04-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00906 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17821

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUKSGXOLJNWRLZ-ZDKSUBDRCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2943-56-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17821
is_a: CHEBI:38340

[Term]
id: CHEBI:45586
name: 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:141655
name: 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine
alt_id: CHEBI:43060
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:345040
name: 1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hexan-2-yl]thymine
alt_id: CHEBI:46026
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:43299
name: 6-(3-hydroxypropyl)thymine
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:41485
name: 6-[3-hydroxy-2-(hydroxymethyl)propyl]thymine
relationship: has_functional_parent CHEBI:17821

[Term]
id: CHEBI:45366
name: 6-\{[(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl\}thymine
relationship: has_functional_parent CHEBI:17821

[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:]
relationship: is_substituent_group_from CHEBI:17821
is_a: CHEBI:24433

[Term]
id: CHEBI:17568
name: uracil
alt_id: CHEBI:46375
alt_id: CHEBI:15288
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" EXACT [CBN:]
synonym: "Urazil" EXACT [ChEBI:]
synonym: "2,4(1H,3H)-pyrimidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "URACIL" EXACT [MSDchem:]
synonym: "Uracil" EXACT [KEGG COMPOUND:]
synonym: "U" RELATED [ChEBI:]
synonym: "2,4-dioxopyrimidine" EXACT [ChEBI:]
synonym: "C4H4N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1NC=CC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISAKRJDGNUQOIC-JYEHRPOACX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:66-22-8 "CAS Registry Number"
xref: CiteXplore:3654008 "PubMed citation"
xref: ChemIDplus:66-22-8 "CAS Registry Number"
xref: Beilstein:606623 "Beilstein Registry Number"
xref: Gmelin:2896 "Gmelin Registry Number"
xref: MSDchem:URA "MSDchem"
xref: KEGG COMPOUND:C00106 "KEGG COMPOUND"
xref: KEGG COMPOUND:66-22-8 "CAS Registry Number"
is_a: CHEBI:26432
is_a: CHEBI:38337
relationship: is_tautomer_of CHEBI:43254

[Term]
id: CHEBI:46345
name: 5-fluorouracil
alt_id: CHEBI:46343
alt_id: CHEBI:468538
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" EXACT [ChemIDplus:]
synonym: "5-FU" EXACT [KEGG COMPOUND:]
synonym: "Fluorouracil" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHASVSINZRGABV-ZDKSUBDRCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-21-8 "CAS Registry Number"
xref: KEGG COMPOUND:51-21-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07649 "KEGG COMPOUND"
xref: Beilstein:127172 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17568
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:35221
is_a: CHEBI:37143

[Term]
id: CHEBI:22532
name: aminouracil
synonym: "aminouracils" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:38338

[Term]
id: CHEBI:9884
name: 5-[bis(2-chloroethyl)amino]uracil
alt_id: CHEBI:518344
def: "A nitrogen mustard that has formula C8H11Cl2N3O2." []
synonym: "Uracil mustard" EXACT [KEGG COMPOUND:]
synonym: "5-[bis(2-chloroethyl)amino]uracil" EXACT [NIST Chemistry WebBook:]
synonym: "5-(di-2-chloroethyl)aminouracil" EXACT [ChemIDplus:]
synonym: "5-[bis(2-chloroethyl)amino]pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminouracil mustard" EXACT [ChemIDplus:]
synonym: "5-[bis(2-chloroethyl)amino]-2,4(1H,3H)-pyrimidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "5-[di(beta-chloroethyl)amino]uracil" EXACT [NIST Chemistry WebBook:]
synonym: "aminouracil mustard" EXACT [ChemIDplus:]
synonym: "5-N,N-bis(2-chloroethyl)aminouracil" EXACT [ChemIDplus:]
synonym: "uracil nitrogen mustard" EXACT [ChemIDplus:]
synonym: "C8H11Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCN(CCCl)c1c[nH]c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDPUKCWIGUEADI-WYCIUFAECJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:66-75-1 "CAS Registry Number"
xref: KEGG COMPOUND:C11686 "KEGG COMPOUND"
xref: ChemIDplus:66-75-1 "CAS Registry Number"
xref: KEGG COMPOUND:66-75-1 "CAS Registry Number"
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:16964
name: 5-hydroxymethyluracil
alt_id: CHEBI:20591
alt_id: CHEBI:43267
alt_id: CHEBI:2079
alt_id: CHEBI:12139
synonym: "5-HYDROXYMETHYL URACIL" EXACT [MSDchem:]
synonym: "5-(hydroxymethyl)-2,4(1H,3H)-pyrimidinedione" EXACT [ChemIDplus:]
synonym: "5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(hydroxymethyl)uracil" EXACT [ChemIDplus:]
synonym: "5-Hydroxymethyluracil" EXACT [KEGG COMPOUND:]
synonym: "C5H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1c[nH]c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)/f/h6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDBGXEHEIRGOBU-ZDKSUBDRCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:125482 "Beilstein Registry Number"
xref: ChemIDplus:4433-40-3 "CAS Registry Number"
xref: MSDchem:HMU "MSDchem"
xref: KEGG COMPOUND:4433-40-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03088 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:15901
name: 5,6-dihydrouracil
alt_id: CHEBI:20511
alt_id: CHEBI:42107
alt_id: CHEBI:1999
alt_id: CHEBI:12078
alt_id: CHEBI:921
alt_id: CHEBI:19360
synonym: "dihydropyrimidine-2,4(1H,3H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4(1H,3H)-pyrimidinedione, dihydro-" EXACT [ChEBI:]
synonym: "5,6-dihydro-2,4-dihydroxypyrimidine" EXACT [ChEBI:]
synonym: "DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE" EXACT [MSDchem:]
synonym: "5,6-Dihydro-2,4-dihydroxypyrimidine" EXACT [KEGG COMPOUND:]
synonym: "5,6-Dihydrouracil" EXACT [KEGG COMPOUND:]
synonym: "Hydrouracil" EXACT [KEGG COMPOUND:]
synonym: "2,4(1H,3H)-Pyrimidinedione, dihydro-" EXACT [KEGG COMPOUND:]
synonym: "Dihydrouracile" EXACT [KEGG COMPOUND:]
synonym: "Dihydrouracil" EXACT [KEGG COMPOUND:]
synonym: "2,4-Dioxotetrahydropyrimidine" EXACT [KEGG COMPOUND:]
synonym: "C4H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCNC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIVLITBTBDPEFK-JYEHRPOACO" EXACT InChIKey [ChEBI:]
xref: Beilstein:112496 "Beilstein Registry Number"
xref: Beilstein:1851498 "Beilstein Registry Number"
xref: ChemIDplus:504-07-4 "CAS Registry Number"
xref: MSDchem:DUC "MSDchem"
xref: KEGG COMPOUND:504-07-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00429 "KEGG COMPOUND"
xref: KEGG COMPOUND:C03919 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:504-07-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17568

[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" EXACT [ChemIDplus:]
synonym: "Isobarbituric acid" EXACT [ChemIDplus:]
synonym: "C4H4N2O3" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1c[nH]c(=O)[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFJNVANOCZHTMW-JYEHRPOACB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:496-76-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:38340

[Term]
id: CHEBI:8502
name: 6-propyl-2-thiouracil
alt_id: CHEBI:521208
synonym: "4-propyl-2-thiouracil" EXACT [ChemIDplus:]
synonym: "6-propyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tegretol" EXACT [NIST Chemistry WebBook:]
synonym: "6-propyl-2-thiouracil" EXACT [ChemIDplus:]
synonym: "6-propyl-2-thioxo-2,3-dihydropyrimidin-4(1H)-one" EXACT [IUPAC:]
synonym: "2,3-dihydro-6-propyl-2-thioxo-4(1H)-pyrimidinone" EXACT [NIST Chemistry WebBook:]
synonym: "Propylthiouracil" EXACT [KEGG COMPOUND:]
synonym: "C7H10N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1cc(=O)[nH]c(=S)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNAHARQHSZJURB-DEPUQRHOCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:130039 "Beilstein Registry Number"
xref: ChemIDplus:51-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:51-52-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07569 "KEGG COMPOUND"
xref: Gmelin:1998546 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:51-52-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:43636
name: 5-iodouracil
relationship: has_functional_parent CHEBI:17568
is_a: CHEBI:37142

[Term]
id: CHEBI:119633
name: 5-[3-(benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
alt_id: CHEBI:39579
relationship: has_functional_parent CHEBI:17568

[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
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:119634
name: 5-benzyl-1-[(2-hydroxyethoxy)methyl]pyrimidine-2,4(1H,3H)-dione
alt_id: CHEBI:41037
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:258353
name: 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil
alt_id: CHEBI:42702
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:161640
name: 6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracil
alt_id: CHEBI:45910
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:149830
name: 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil
alt_id: CHEBI:44143
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:156140
name: 1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylsulfanyl)uracil
alt_id: CHEBI:40152
relationship: has_functional_parent CHEBI:17568

[Term]
id: CHEBI:42248
name: (\{[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy\}methyl)phosphonic acid
relationship: has_functional_parent CHEBI:17568
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:55502
name: 2-amino-4-hydroxypyrimidine
alt_id: CHEBI:48118
def: "Compound comprising a pyrimidine core with amino and hydroxy substituents at positions 2 and 4, respectively." []
synonym: "Isocytosine" EXACT [ChemIDplus:]
synonym: "2-Amino-4-oxypyrimidine" EXACT [ChemIDplus:]
synonym: "2-Amino-4-pyrimdinol" EXACT [ChemIDplus:]
synonym: "2-Amino-4-pyrimidone" EXACT [ChemIDplus:]
synonym: "2-aminopyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nccc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8)/f/h8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQCZBXHVTFVIFE-FLQWSKDECY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:108-53-2 "CAS Registry Number"
xref: Gmelin:1827635 "Gmelin Registry Number"
xref: Beilstein:606424 "Beilstein Registry Number"
xref: CiteXplore:8911701 "PubMed citation"
is_a: CHEBI:38337
is_a: CHEBI:38338
is_a: CHEBI:26432

[Term]
id: CHEBI:48119
name: isocytidine
relationship: has_functional_parent CHEBI:55502

[Term]
id: CHEBI:9328
name: sulfadiazine
alt_id: CHEBI:102131
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" EXACT [NIST Chemistry WebBook:]
synonym: "2-sulfanilylaminopyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "Sulfadiazine" EXACT [KEGG COMPOUND:]
synonym: "N(1)-2-pyrimidinylsulfanilamide" EXACT [NIST Chemistry WebBook:]
synonym: "N(1)-2-pyrimidylsulfanilamide" EXACT [NIST Chemistry WebBook:]
synonym: "sulphadiazine" EXACT [NIST Chemistry WebBook:]
synonym: "2-sulfanilamidopyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "sulfapyrimidine" EXACT [ChemIDplus:]
synonym: "C10H10N4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEEPANYCNGTZFQ-YHMJCDSICI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07658 "KEGG COMPOUND"
xref: ChemIDplus:68-35-9 "CAS Registry Number"
xref: Gmelin:219136 "Gmelin Registry Number"
xref: CiteXplore:11431418 "PubMed citation"
xref: Patent:US2410793 "Patent"
xref: Beilstein:235192 "Beilstein Registry Number"
xref: Patent:GB557055 "Patent"
xref: Patent:US2407966 "Patent"
xref: KEGG COMPOUND:68-35-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:68-35-9 "CAS Registry Number"
is_a: CHEBI:39447
relationship: is_conjugate_acid_of CHEBI:33127
relationship: has_functional_parent CHEBI:45373

[Term]
id: CHEBI:38337
name: pyrimidone
synonym: "pyrimidones" EXACT [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" EXACT [ChemIDplus:]
synonym: "C8H13N3O" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1nc(C)c(C)c(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUEHLDAHWSCFAG-XWKXFZRBCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:778702 "Beilstein Registry Number"
xref: ChemIDplus:40778-16-3 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQCPECCCWDWTJJ-KZFATGLACR" EXACT InChIKey [ChEBI:]
xref: Beilstein:642602 "Beilstein Registry Number"
xref: ChemIDplus:42487-72-9 "CAS Registry Number"
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
relationship: is_tautomer_of CHEBI:17568

[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
relationship: is_tautomer_of CHEBI:58959

[Term]
id: CHEBI:38338
name: aminopyrimidine
synonym: "aminopyrimidines" EXACT [ChEBI:]
is_a: CHEBI:39447

[Term]
id: CHEBI:27443
name: 4-amino-1,2-dihydropyrimidine
alt_id: CHEBI:4408
alt_id: CHEBI:23620
is_a: CHEBI:38338

[Term]
id: CHEBI:28308
name: 2-dimethylamino-5,6-dimethylpyrimidin-4-ol
alt_id: CHEBI:1092
alt_id: CHEBI:19572
is_a: CHEBI:38340
is_a: CHEBI:38338

[Term]
id: CHEBI:16892
name: 4-amino-5-hydroxymethyl-2-methylpyrimidine
alt_id: CHEBI:20312
alt_id: CHEBI:11957
alt_id: CHEBI:1781
def: "An aminopyrimidine that has formula C6H9N3O." []
synonym: "(4-amino-2-methylpyrimidin-5-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-amino-2-methyl-5-pyrimidinemethanol" EXACT [ChEBI:]
synonym: "4-amino-2-methyl-5-hydroxymethylpyrimidine" EXACT [ChEBI:]
synonym: "4-Amino-5-hydroxymethyl-2-methylpyrimidine" EXACT [KEGG COMPOUND:]
synonym: "Toxopyrimidine" EXACT [KEGG COMPOUND:]
synonym: "4-Amino-2-methyl-5-pyrimidinemethanol" EXACT [KEGG COMPOUND:]
synonym: "C6H9N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(CO)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/f/h7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUTBELPREDJDDH-IAUQMDSZCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:73-67-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01279 "KEGG COMPOUND"
is_a: CHEBI:38338

[Term]
id: CHEBI:26948
name: thiamine
synonym: "thiamines" EXACT [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:537211
alt_id: CHEBI:46393
def: "A thiamine that has formula C12H17N4OS." []
synonym: "thiamine(1+) ion" EXACT [ChEBI:]
synonym: "thiaminium" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Aneurin" EXACT [KEGG COMPOUND:]
synonym: "Antiberiberi factor" EXACT [KEGG COMPOUND:]
synonym: "Thiamin" RELATED [KEGG COMPOUND:]
synonym: "Thiamine" EXACT [KEGG COMPOUND:]
synonym: "thiamine" RELATED [UniProt:]
synonym: "3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM" EXACT [MSDchem:]
synonym: "C12H17N4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZRWCGZRTZMZEH-DLGLGFIGCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:334462 "Gmelin Registry Number"
xref: Beilstein:3595616 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00378 "KEGG COMPOUND"
xref: MSDchem:VIB "MSDchem"
relationship: is_conjugate_base_of CHEBI:49107
relationship: has_role CHEBI:27314
is_a: CHEBI:26948

[Term]
id: CHEBI:33283
name: thiamine(1+) chloride
alt_id: CHEBI:553914
def: "A thiamine that has formula C12H17ClN4OS." []
synonym: "thiamine monochloride" EXACT [ChemIDplus:]
synonym: "vitamin B1" EXACT [ChemIDplus:]
synonym: "Thiamin" RELATED [ChemIDplus:]
synonym: "thiaminum" EXACT INN [ChemIDplus:]
synonym: "tiamina" EXACT INN [ChemIDplus:]
synonym: "3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H17N4OS.Cl/h13H2;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYVIATVLJGTBFV-RJLNRQKHCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:59-43-8 "CAS Registry Number"
xref: Gmelin:318226 "Gmelin Registry Number"
xref: Beilstein:3581326 "Beilstein Registry Number"
is_a: CHEBI:26948
relationship: has_part CHEBI:18385

[Term]
id: CHEBI:18306
name: thiamine(1+) carboxylic acid
alt_id: CHEBI:15228
alt_id: CHEBI:26942
alt_id: CHEBI:25749
alt_id: CHEBI:9531
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" EXACT [ChEBI:]
synonym: "thiamine acetic acid" EXACT [UniProt:]
synonym: "Thiamin acetic acid" EXACT [KEGG COMPOUND:]
synonym: "Thiamine acetic acid" EXACT [KEGG COMPOUND:]
synonym: "C12H15N4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncc(C[n+]2csc(CC(O)=O)c2C)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H15N4O2S/h17H,13H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNGQHEBFAUOYHC-PBMGBCJKCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:3693053 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02892 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "thiamine chloride hydrochloride" EXACT [ChemIDplus:]
synonym: "thiamine HCl" EXACT [ChemIDplus:]
synonym: "thiaminium chloride hydrochloride" EXACT [ChemIDplus:]
synonym: "thiamine dichloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N4OS.2Cl/h13H3;2*1h/q+2;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPJRMOMPQZCRJU-SHMVTOCDCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:691133 "Gmelin Registry Number"
xref: ChemIDplus:67-03-8 "CAS Registry Number"
xref: Beilstein:3851771 "Beilstein Registry Number"
xref: Beilstein:3642937 "Beilstein Registry Number"
xref: Gmelin:31154 "Gmelin Registry Number"
xref: KEGG DRUG:D02094 "KEGG DRUG"
is_a: CHEBI:26948
relationship: has_part CHEBI:49107

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H18N4OS/h13H3/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZRWCGZRTZMZEH-FFXPRRHRCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:677220 "Gmelin Registry Number"
xref: Beilstein:3627364 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10N4/c1-3-4(2)9-6(8)10-5(3)7/h1-2H3,(H4,7,8,9,10)/f/h7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKPZOMSDVTWDSE-UNXFWZPKCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:126866 "Beilstein Registry Number"
is_a: CHEBI:38338

[Term]
id: CHEBI:38619
name: pyrimidin-5-amine
def: "An aminopyrimidine that has formula C4H5N3." []
synonym: "5-pyrimidinamine" EXACT [ChEBI:]
synonym: "pyrimidin-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1cncnc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3/c5-4-1-6-3-7-2-4/h1-3H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVLAYJRLBLHIPV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:107061 "Beilstein Registry Number"
is_a: CHEBI:38338

[Term]
id: CHEBI:38618
name: pyrimidin-2-amine
alt_id: CHEBI:244916
def: "An aminopyrimidine that has formula C4H5N3." []
synonym: "pyrimidin-2-ylamine" EXACT [ChemIDplus:]
synonym: "2-aminopyrimidine" EXACT [ChemIDplus:]
synonym: "2-pyrimidinamine" EXACT [ChemIDplus:]
synonym: "pyrimidin-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H5N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ncccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJXQPZWIHJMPQQ-GLFQYTTQCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:107014 "Beilstein Registry Number"
xref: ChemIDplus:109-12-6 "CAS Registry Number"
xref: Gmelin:101285 "Gmelin Registry Number"
is_a: CHEBI:38338

[Term]
id: CHEBI:38616
name: pyrimidin-4-amine
alt_id: CHEBI:201083
def: "An aminopyrimidine that has formula C4H5N3." []
synonym: "pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-aminopyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminopyrimidine" EXACT [ChemIDplus:]
synonym: "pyrimidin-4-ylamine" EXACT [NIST Chemistry WebBook:]
synonym: "4-pyrimidineamine" EXACT [NIST Chemistry WebBook:]
synonym: "4-pyrimidinamine" EXACT [ChemIDplus:]
synonym: "C4H5N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccncn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)/f/h5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYRRZWATULMEPF-GLFQYTTQCQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:591-54-8 "CAS Registry Number"
xref: Beilstein:107026 "Beilstein Registry Number"
xref: Gmelin:971812 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:591-54-8 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C20H28ClN3O2" RELATED FORMULA [ChEBI:]
synonym: "CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITKAIUGKVKDENI-QWOVJGMICJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:105779-78-0 "CAS Registry Number"
is_a: CHEBI:38611
is_a: CHEBI:38612
relationship: has_role CHEBI:38498
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
relationship: has_role CHEBI:24852

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJEREQYJIQASAW-PKSOQXRJCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:170015-32-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21-22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKOHFWNBTUJMMN-XBTAAFKLCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38338
is_a: CHEBI:37143
relationship: has_role CHEBI:37699

[Term]
id: CHEBI:45924
name: trimethoprim
alt_id: CHEBI:9731
alt_id: CHEBI:101216
alt_id: CHEBI:45921
def: "An antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge." []
synonym: "Trimpex" EXACT [ChemIDplus:]
synonym: "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine" EXACT [NIST Chemistry WebBook:]
synonym: "Trimethoprim" EXACT [KEGG COMPOUND:]
synonym: "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Proloprim" EXACT [ChemIDplus:]
synonym: "TRIMETHOPRIM" EXACT [MSDchem:]
synonym: "C14H18N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15-16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEDVJHCEMCRBQM-CLRGVMNRCM" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8911701 "PubMed citation"
xref: CiteXplore:7602118 "PubMed citation"
xref: Gmelin:808843 "Gmelin Registry Number"
xref: KEGG DRUG:D00145 "KEGG DRUG"
xref: ChemIDplus:738-70-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:738-70-5 "CAS Registry Number"
xref: Beilstein:625127 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01965 "KEGG COMPOUND"
xref: KEGG COMPOUND:738-70-5 "CAS Registry Number"
xref: MSDchem:TOP "MSDchem"
relationship: has_role CHEBI:33282
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" EXACT [ChEBI:]
synonym: "2,6-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-hydroxy TMP" EXACT [ChEBI:]
synonym: "C14H18N4O4" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(Cc2c(N)nc(N)nc2O)cc(OC)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H,15-16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYJKTYLNKCUCLP-RFKCYESCCC" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3377143 "PubMed citation"
xref: Beilstein:762092 "Beilstein Registry Number"
is_a: CHEBI:38338
is_a: CHEBI:38340
relationship: has_functional_parent CHEBI:45924

[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" EXACT [ChEBI:]
synonym: "6-chloro trimethoprim" EXACT [ChEBI:]
synonym: "C14H17ClN4O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(Cc2c(N)nc(N)nc2Cl)cc(OC)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16-17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGDSWAFBFCKSIU-KARVIEMNCB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3377143 "PubMed citation"
xref: Beilstein:762093 "Beilstein Registry Number"
is_a: CHEBI:38338
relationship: has_functional_parent CHEBI:45924
is_a: CHEBI:36683

[Term]
id: CHEBI:248115
name: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
alt_id: CHEBI:40157
is_a: CHEBI:46848
relationship: has_functional_parent CHEBI:29368
is_a: CHEBI:38338

[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: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:238477
name: 4-(\{5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile
alt_id: CHEBI:47060
is_a: CHEBI:18379
is_a: CHEBI:38338
is_a: CHEBI:37141

[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:393086
name: 2,5-diaminopyrimidine-4,6-diol
alt_id: CHEBI:41898
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:154010
name: 2-amino-5-bromo-6-phenylpyrimidin-4-ol
alt_id: CHEBI:47187
is_a: CHEBI:38340
is_a: CHEBI:38338
is_a: CHEBI:37141

[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:167256
name: 3-\{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino\}phenol
alt_id: CHEBI:41490
is_a: CHEBI:33853
is_a: CHEBI:38338
is_a: CHEBI:38418

[Term]
id: CHEBI:468691
name: 3-\{[2-(1H-benzimidazol-1-yl)-6-\{[2-(diethylamino)ethyl]amino\}pyrimidin-4-yl]amino\}-4-methylphenol
alt_id: CHEBI:39650
is_a: CHEBI:33853
is_a: CHEBI:38338
is_a: CHEBI:22715

[Term]
id: CHEBI:167257
name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
alt_id: CHEBI:41525
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:213138
name: 4-(\{6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl\}oxy)-3,5-dimethylbenzonitrile
alt_id: CHEBI:47148
is_a: CHEBI:37141
is_a: CHEBI:18379
is_a: CHEBI:38338

[Term]
id: CHEBI:43206
name: (4-amino-2-methylpyrimidin-5-yl)methanol
is_a: CHEBI:38338

[Term]
id: CHEBI:495751
name: 4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine
alt_id: CHEBI:47196
is_a: CHEBI:36683
is_a: CHEBI:38785
is_a: CHEBI:38338

[Term]
id: CHEBI:215177
name: 4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
alt_id: CHEBI:43051
is_a: CHEBI:46908
is_a: CHEBI:38338
is_a: CHEBI:35358

[Term]
id: CHEBI:530332
name: 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide
alt_id: CHEBI:46257
is_a: CHEBI:38338
is_a: CHEBI:35358

[Term]
id: CHEBI:214423
name: 4-(\{4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl\}amino)benzonitrile
alt_id: CHEBI:46180
is_a: CHEBI:18379
is_a: CHEBI:38338

[Term]
id: CHEBI:167879
name: 4-(\{4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl\}amino)phenol
alt_id: CHEBI:41583
is_a: CHEBI:38418
is_a: CHEBI:38338
is_a: CHEBI:33853

[Term]
id: CHEBI:166251
name: 5-(3,4-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
alt_id: CHEBI:47290
is_a: CHEBI:38338
is_a: CHEBI:36683

[Term]
id: CHEBI:102080
name: 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
alt_id: CHEBI:47343
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" EXACT [ChemIDplus:]
synonym: "2-Methyl-4-amino-5-aminomethylpyrimidine" EXACT [ChemIDplus:]
synonym: "5-(aminomethyl)-2-methylpyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H10N4" RELATED FORMULA [ChEBI:]
synonym: "Cc1ncc(CN)c(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/f/h8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZOHTVFCSKFMLL-FSHFIPFOCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:126861 "Beilstein Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: MSDchem:NSP "MSDchem"
xref: ChemIDplus:95-02-3 "CAS Registry Number"
xref: Gmelin:675545 "Gmelin Registry Number"
is_a: CHEBI:38338

[Term]
id: CHEBI:151743
name: 5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
alt_id: CHEBI:47129
is_a: CHEBI:36683
is_a: CHEBI:38338

[Term]
id: CHEBI:484150
name: 5-\{4-[(3,5-difluorobenzyl)amino]phenyl\}-6-ethylpyrimidine-2,4-diamine
alt_id: CHEBI:40309
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:505779
name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
alt_id: CHEBI:40199
is_a: CHEBI:46969
is_a: CHEBI:38338

[Term]
id: CHEBI:138018
name: 6-chloro-2-\{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl\}pyrimidin-4-amine
alt_id: CHEBI:47624
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:127847
name: 6-ethyl-5-phenylpyrimidine-2,4-diamine
alt_id: CHEBI:41670
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
alt_id: CHEBI:270203
def: "A carboxamidine that has formula C15H13N5." []
synonym: "8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE" EXACT [MSDchem:]
synonym: "8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H13N5" RELATED FORMULA [MSDchem:]
synonym: "NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16,20H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRQLDCHTDNYVQI-QNEYAPKNCG" EXACT InChIKey [ChEBI:]
xref: MSDchem:UI2 "MSDchem"
is_a: CHEBI:35359
is_a: CHEBI:25477
is_a: CHEBI:38338

[Term]
id: CHEBI:167751
name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
alt_id: CHEBI:41498
is_a: CHEBI:38418
is_a: CHEBI:38338

[Term]
id: CHEBI:454665
name: N-[(1S)-2-amino-1-(2,4-dichlorobenzyl)ethyl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
alt_id: CHEBI:47169
is_a: CHEBI:38338
is_a: CHEBI:36683
is_a: CHEBI:26961

[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:166757
name: N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine
alt_id: CHEBI:41546
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" EXACT [ChemIDplus:]
synonym: "2,4,6-Pyrimidinetriamine" EXACT [ChemIDplus:]
synonym: "pyrimidine-2,4,6-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H7N5" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(N)nc(N)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)/f/h5-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTTIOYHBNXDJOD-YEHOHHRZCW" EXACT InChIKey [ChEBI:]
xref: MSDchem:3AY "MSDchem"
xref: ChemIDplus:1004-38-2 "CAS Registry Number"
xref: Beilstein:118448 "Beilstein Registry Number"
xref: Gmelin:405732 "Gmelin Registry Number"
xref: CiteXplore:8911701 "PubMed citation"
is_a: CHEBI:38338

[Term]
id: CHEBI:43745
name: pyrimidine-2,4-diamine
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:167781
name: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
alt_id: CHEBI:41499
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" EXACT [ChemIDplus:]
synonym: "5-(3,4-dimethoxybenzyl)pyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diaveridin" EXACT [ChemIDplus:]
synonym: "diaveridina" EXACT INN [ChemIDplus:]
synonym: "5-(3,4-Dimethoxy-benzyl)-pyrimidine-2,4-diamine" EXACT [ChEMBL:]
synonym: "2,4-Diamino-5-veratrylpyrimidine" EXACT [ChemIDplus:]
synonym: "5-((3,4-Dimethoxyphenyl)methyl)-2,4-pyrimidinediamine" EXACT [ChemIDplus:]
synonym: "diaveridinum" EXACT INN [ChemIDplus:]
synonym: "C13H16N4O2" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(Cc2cnc(N)nc2N)cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDBTVAXGKYIFHO-KHCWMJRFCJ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:4982548 "PubMed citation"
xref: CiteXplore:3377143 "PubMed citation"
xref: ChemIDplus:5355-16-8 "CAS Registry Number"
xref: Patent:US2624732 "Patent"
xref: CiteXplore:8911701 "PubMed citation"
xref: KEGG DRUG:D03771 "KEGG DRUG"
xref: KEGG DRUG:5355-16-8 "CAS Registry Number"
xref: Beilstein:0258464 "Beilstein Registry Number"
xref: Patent:US3341541 "Patent"
is_a: CHEBI:38338
relationship: has_role CHEBI:35442

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H7N3O/c1-3-2-4(9)8-5(6)7-3/h2H,1H3,(H3,6,7,8,9)/f/h9H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWXIPEYKZKIAKR-KYDDBTJZCH" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3377143 "PubMed citation"
xref: Beilstein:606739 "Beilstein Registry Number"
is_a: CHEBI:38340
is_a: CHEBI:38338
relationship: is_tautomer_of CHEBI:499903

[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" EXACT [ChemIDplus:]
synonym: "4-Chloro-6-methyl-2-pyrimidinamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)/f/h7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPTGVVKPLWFPPX-IAUQMDSZCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5600-21-5 "CAS Registry Number"
xref: Beilstein:114297 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:5600-21-5 "CAS Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: Gmelin:2412413 "Gmelin Registry Number"
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" EXACT [DrugBank:]
synonym: "pirimetamina" EXACT INN [ChemIDplus:]
synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-diaminopyrimidine" EXACT [ChemIDplus:]
synonym: "2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidine" EXACT [ChemIDplus:]
synonym: "pyrimethamine" RELATED INN [ChemIDplus:]
synonym: "2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine" EXACT [ChemIDplus:]
synonym: "pyrimethaminum" EXACT INN [ChemIDplus:]
synonym: "5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine" EXACT [ChemIDplus:]
synonym: "Chloridine" EXACT [DrugBank:]
synonym: "Chloridyn" EXACT [DrugBank:]
synonym: "Ethylpyrimidine" EXACT [ChemIDplus:]
synonym: "Diaminopyritamin" EXACT [ChemIDplus:]
synonym: "5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CD" EXACT [DrugBank:]
synonym: "2,4-Diamino-5-chlorophenyl-6-ethylpyrimidine" EXACT [ChemIDplus:]
synonym: "5-(4'-Chlorophenyl)-2,4-diamino-6-ethylpyrimidine" EXACT [ChemIDplus:]
synonym: "C12H13ClN4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKSAUQYGYAYLPV-KHCWMJRFCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:58-14-0 "CAS Registry Number"
xref: ChemIDplus:58-14-0 "CAS Registry Number"
xref: KEGG COMPOUND:58-14-0 "CAS Registry Number"
xref: CiteXplore:3377143 "PubMed citation"
xref: KEGG COMPOUND:C07391 "KEGG COMPOUND"
xref: Beilstein:219864 "Beilstein Registry Number"
xref: KEGG DRUG:D00488 "KEGG DRUG"
xref: DrugBank:DB00205 "DrugBank"
is_a: CHEBI:38338
relationship: has_role CHEBI:38068

[Term]
id: CHEBI:38340
name: hydroxypyrimidine
synonym: "hydroxypyrimidines" EXACT [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" EXACT [IUPAC:]
synonym: "C8H12N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)c1nc(C)cc(O)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJPIUNPJBFBUKK-WXRBYKJCCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:742884 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C8H12N2O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)(C)c1ncc(O)cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12N2O/c1-8(2,3)7-9-4-6(11)5-10-7/h4-5,11H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JARZKOYAUVCWCZ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:85929-96-0 "CAS Registry Number"
xref: Beilstein:3539073 "Beilstein Registry Number"
is_a: CHEBI:38340

[Term]
id: CHEBI:53577
name: pyrimidin-2-ol
def: "Pyrimidine substituted at C-2 by a hydroxy group." []
synonym: "pyrimidin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxypyrimidine" EXACT [ChEBI:]
synonym: "C4H4N2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ncccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTGOHKSTWXHQJK-QDQILVOLCK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3654008 "PubMed citation"
xref: ChemIDplus:55949-38-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C20H21F3N2O5" RELATED FORMULA [ChEBI:]
synonym: "CO\\C=C(\\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXWAGQASUDSFBG-RVDMUPIBBX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:229977-93-9 "CAS Registry Number"
relationship: has_role CHEBI:38499
is_a: CHEBI:39447
is_a: CHEBI:38806

[Term]
id: CHEBI:2630
name: hydramethylnon
def: "A hydrazone that has formula C25H24F6N4." []
synonym: "Combat" EXACT [ChemIDplus:]
synonym: "Amdro" EXACT [KEGG COMPOUND:]
synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (3-(4-(trifluoromethyl)phenyl)-1-(2-(4-(trifluoromethyl)phenyl)ethenyl)-2-propenylidene)hydrazone" EXACT [ChemIDplus:]
synonym: "Maxforce" EXACT [ChEBI:]
synonym: "tetrahydro-5,5-dimethyl-2(1H)-pyrimidinone (1,5-bis(alpha,alpha,alpha-trifluoro-p-tolyl)-1,4-pentadien-3-one)hydrazone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQVNEKKDSLOHHK-MJHPXVFFCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10994 "KEGG COMPOUND"
xref: KEGG COMPOUND:67485-29-4 "CAS Registry Number"
xref: ChemIDplus:6015162 "Beilstein Registry Number"
xref: ChemIDplus:67485-29-4 "CAS Registry Number"
relationship: has_role CHEBI:38499
is_a: CHEBI:38532
is_a: CHEBI:39447
is_a: CHEBI:37143

[Term]
id: CHEBI:38531
name: (E,E)-hydramethylnon
alt_id: CHEBI:543152
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h32-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQVNEKKDSLOHHK-BHBZZBSSDO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:67485-29-4 "CAS Registry Number"
xref: Beilstein:9095665 "Beilstein Registry Number"
is_a: CHEBI:2630

[Term]
id: CHEBI:37921
name: pyridazines
is_a: CHEBI:38313

[Term]
id: CHEBI:26414
name: pyridazinone
synonym: "pyridazinones" EXACT [ChEBI:]
is_a: CHEBI:37921

[Term]
id: CHEBI:17147
name: 5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one
alt_id: CHEBI:12105
alt_id: CHEBI:20541
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" EXACT [ChEBI:]
synonym: "5-Amino-4-chloro-2-(2,3-dihydroxyphenyl)-3(2H)-pyridazinone" EXACT [KEGG COMPOUND:]
synonym: "C10H8ClN3O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGWWIKMKDDRAOU-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04798 "KEGG COMPOUND"
is_a: CHEBI:36683
is_a: CHEBI:33853
is_a: CHEBI:26414

[Term]
id: CHEBI:38626
name: pyridaben
alt_id: CHEBI:479514
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" EXACT [ChemIDplus:]
synonym: "2-tert-butyl-5-[(4-tert-butylbenzyl)thio]-4-chloropyridazin-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sanmite" EXACT [ChemIDplus:]
synonym: "pyridaben" EXACT [ChemIDplus:]
synonym: "C19H25ClN2OS" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1ccc(CSc2cnn(c(=O)c2Cl)C(C)(C)C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWFZBUWUXWZWKD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:7933972 "Beilstein Registry Number"
xref: ChemIDplus:96489-71-3 "CAS Registry Number"
is_a: CHEBI:26414
relationship: has_role CHEBI:38498
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
alt_id: CHEBI:131939
def: "A pyridazinone that has formula C19H18N4O2." []
synonym: "pimobendan" RELATED INN [KEGG DRUG:]
synonym: "pimobendanum" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "Acardi" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "dl-Pimobendan" EXACT [ChemIDplus:]
synonym: "C19H18N4O2" RELATED FORMULA [KEGG DRUG:]
synonym: "COc1ccc(cc1)-c1nc2cc(ccc2[nH]1)C1=NNC(=O)CC1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20,22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLBJJMFZWDBELO-MMRXBHCZCB" EXACT InChIKey [ChEBI:]
xref: Patent:US4361563 "Patent"
xref: KEGG DRUG:D01133 "KEGG DRUG"
xref: Beilstein:4207330 "Beilstein Registry Number"
xref: ChemIDplus:74150-27-9 "CAS Registry Number"
xref: Patent:DE2837161 "Patent"
relationship: has_role CHEBI:38147
relationship: has_role CHEBI:35620
is_a: CHEBI:26414
is_a: CHEBI:22715
relationship: has_role CHEBI:50218

[Term]
id: CHEBI:50567
name: levosimendan
synonym: "Simdax" EXACT 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" EXACT INN [ChEBI:]
synonym: "levosimendan" RELATED INN [ChEBI:]
synonym: "C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHXMKTBCFHIYNQ-PSJRBTBBDG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00922 "DrugBank"
xref: ChemIDplus:141505-33-1 "CAS Registry Number"
xref: Patent:US5569657 "Patent"
xref: Patent:GB2251615 "Patent"
xref: KEGG DRUG:D04720 "KEGG DRUG"
xref: Beilstein:6959885 "Beilstein Registry Number"
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:50568
is_a: CHEBI:38532
is_a: CHEBI:26414
relationship: has_role CHEBI:38147
is_a: CHEBI:18379

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Solicam" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Zorial" EXACT BRAND_NAME [ChemIDplus:]
synonym: "SAN 9789" EXACT [ChemIDplus:]
synonym: "4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone" EXACT [NIST Chemistry WebBook:]
synonym: "C12H9ClF3N3O" RELATED FORMULA [ChEBI:]
synonym: "CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVGOPFQZYCNLDU-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:757115 "Beilstein Registry Number"
xref: Patent:US3644355 "Patent"
xref: NIST Chemistry WebBook:27314-13-2 "CAS Registry Number"
xref: Patent:BE712832 "Patent"
xref: ChemIDplus:27314-13-2 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N2/c1-2-6-10(7-3-1)12-9-5-4-8-11-12/h1-8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUKIGZSYYBJVGP-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:509800 "Beilstein Registry Number"
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:507189
name: 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one
alt_id: CHEBI:47144
is_a: CHEBI:38830
is_a: CHEBI:36683
is_a: CHEBI:37921
is_a: CHEBI:35850

[Term]
id: CHEBI:468317
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
alt_id: CHEBI:47071
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: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" EXACT [ChemIDplus:]
synonym: "N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide" EXACT [NIST Chemistry WebBook:]
synonym: "4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "sulfamethoxypyridazine" RELATED INN [KEGG DRUG:]
synonym: "3-p-Aminobenzenesulphonamido-6-methoxypyridazine" EXACT [ChemIDplus:]
synonym: "sulfamethoxypyridazinum" EXACT INN [ChemIDplus:]
synonym: "Sulfametoxipiridazine" EXACT [ChemIDplus:]
synonym: "6-Methoxy-3-pyridazinylsulfanilamide" EXACT [NIST Chemistry WebBook:]
synonym: "sulfamethoxipyridazine" EXACT [ChEBI:]
synonym: "3-Methoxy-6-sulfanylamidopyridazine" EXACT [ChemIDplus:]
synonym: "3-Sulfanilamide-6-methoxypyridazine" EXACT [ChemIDplus:]
synonym: "3-Sulfanilamido-6-methoxypyridazine" EXACT [ChemIDplus:]
synonym: "6-Sulfanilamido-3-methoxypyridazine" EXACT [ChemIDplus:]
synonym: "3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine" EXACT [NIST Chemistry WebBook:]
synonym: "Solfametossipiridazina" EXACT [ChemIDplus:]
synonym: "4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(p-Aminobenzenesulfamido)-6-methoxypyridazine" EXACT [ChemIDplus:]
synonym: "3-Sulfa-6-methoxypyridazine" EXACT [ChemIDplus:]
synonym: "sulfametoxipiridazina" EXACT INN [ChemIDplus:]
synonym: "Sulphamethoxypyridazine" EXACT [ChemIDplus:]
synonym: "C11H12N4O3S" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLYWMPOKSSWJAL-YAQRNVERCI" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11431418 "PubMed citation"
xref: KEGG DRUG:80-35-3 "CAS Registry Number"
xref: Gmelin:1443440 "Gmelin Registry Number"
xref: ChEMBL:6864729 "PubMed citation"
xref: KEGG DRUG:D02439 "KEGG DRUG"
xref: Beilstein:277076 "Beilstein Registry Number"
xref: Patent:US2712012 "Patent"
xref: ChemIDplus:80-35-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:80-35-3 "CAS Registry Number"
is_a: CHEBI:37921
relationship: has_role CHEBI:35441
relationship: has_functional_parent CHEBI:45373

[Term]
id: CHEBI:59057
name: sulfachloropyridazine
def: "A sulfonamide antimicrobial used for urinary tract infections and in veterinary medicine." []
synonym: "sulfachlorpyridazine" EXACT INN [ChemIDplus:]
synonym: "sulphachlorpyridazine" EXACT [ChemIDplus:]
synonym: "4-amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide" EXACT [ChEBI:]
synonym: "4-Amino-N-(6-chloro-3-pyridazinyl)benzenesulfonamide" EXACT [ChEBI:]
synonym: "N1-(6-Chloro-3-pyridazinyl)sulfanilamide" EXACT [ChemIDplus:]
synonym: "sulfacloropiridazina" EXACT INN [ChemIDplus:]
synonym: "sulfachlorpyridazinum" EXACT INN [ChemIDplus:]
synonym: "C10H9ClN4O2S" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1ccc(Cl)nn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOXHILFPRYWFOD-YAQRNVERCK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3237218 "PubMed citation"
xref: Beilstein:261558 "Beilstein Registry Number"
xref: KEGG DRUG:D05948 "KEGG DRUG"
xref: ChemIDplus:80-32-0 "CAS Registry Number"
is_a: CHEBI:35358
relationship: has_role CHEBI:36047
is_a: CHEBI:37921
is_a: CHEBI:36683

[Term]
id: CHEBI:38314
name: pyrazines
is_a: CHEBI:38313

[Term]
id: CHEBI:41487
name: oxidized Oplophorus luciferin
alt_id: CHEBI:41481
alt_id: CHEBI:37849
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJIIERPDFZUYPI-LBOYIXSDCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:768363 "Beilstein Registry Number"
relationship: has_role CHEBI:25747
relationship: has_functional_parent CHEBI:2311
is_a: CHEBI:38314

[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 [UniProt:]
synonym: "Oxidized Renilla luciferin" EXACT [KEGG COMPOUND:]
synonym: "C25H21N3O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)-c1cnc(NC(=O)Cc2ccccc2)c(Cc2ccccc2)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLNOCHFLWSMEDS-LBOYIXSDCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03717 "KEGG COMPOUND"
is_a: CHEBI:38314
relationship: has_role CHEBI:25747
relationship: has_functional_parent CHEBI:16531

[Term]
id: CHEBI:16877
name: oxidized Watasenia luciferin
alt_id: CHEBI:25746
alt_id: CHEBI:14713
alt_id: CHEBI:7831
def: "An aryl sulfate that has formula C50H42N6O18S4." []
synonym: "4-(6-benzyl-5-{[4-(sulfooxy)phenyl]acetamido}pyrazin-2-yl)phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidized Watasenia luciferin" EXACT [UniProt:]
synonym: "Oxidized Watasenia luciferin" EXACT [KEGG COMPOUND:]
synonym: "C50H42N6O18S4" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1ccc(CC(=O)Nc2ncc(nc2Cc2ccccc2)-c2ccc(OS(O)(=O)=O)cc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28,30,33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIGFBCOUXJVZJQ-KMZMRBKQCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03888 "KEGG COMPOUND"
is_a: CHEBI:37919
is_a: CHEBI:38314

relationship: has_role CHEBI:25747

[Term]
id: CHEBI:34467
name: 6-chloro-3,5-diaminopyrazine-3-carboxamide
is_a: CHEBI:38314
is_a: CHEBI:36683

[Term]
id: CHEBI:3982
name: cyanopyrazine
def: "A pyrazine that has formula C5H3N3." []
synonym: "Pyrazinenitrile" EXACT [ChemIDplus:]
synonym: "pyrazine-2-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrazinonitrile" EXACT [ChemIDplus:]
synonym: "Cyanopyrazine" EXACT [KEGG COMPOUND:]
synonym: "2-Pyrazinecarbonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "Pyrazinecarbonitrile" EXACT [ChemIDplus:]
synonym: "2-Cyanopyrazine" EXACT [KEGG COMPOUND:]
synonym: "C5H3N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C5H3N3" RELATED FORMULA [ChEBI:]
synonym: "N#Cc1cnccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMSVVUSIPKHUMT-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02018 "KEGG COMPOUND"
xref: Beilstein:110008 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:19847-12-2 "CAS Registry Number"
xref: KEGG COMPOUND:19847-12-2 "CAS Registry Number"
xref: ChemIDplus:19847-12-2 "CAS Registry Number"
is_a: CHEBI:38314
is_a: CHEBI:18379

[Term]
id: CHEBI:32162
name: sulfamethopyrazine
is_a: CHEBI:38314
is_a: CHEBI:35358

[Term]
id: CHEBI:255900
name: 2-isobutyl-3-methoxypyrazine
alt_id: CHEBI:45113
is_a: CHEBI:38314

[Term]
id: CHEBI:255850
name: 2-isopropyl-3-methoxypyrazine
alt_id: CHEBI:43452
is_a: CHEBI:38314

[Term]
id: CHEBI:24129
name: furans
def: "Compounds containing at least one furan ring." []
synonym: "oxacyclopenta-2,4-dienes" EXACT [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)-" EXACT [ChemIDplus:]
synonym: "N-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N-[2-(4-{[5-(aminomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-[N-(4,5,7-tricarboxyheptanoyl)-gamma-L-glutamyl-gamma-L-glutamyl-4-(2-aminoethyl)phenoxymethyl]-2-(aminomethyl)furan" EXACT [IUBMB:]
synonym: "Carbon dioxide reduction factor" EXACT [ChemIDplus:]
synonym: "Cdr factor" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38,42,44,46,48,50H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKRUWFDORAQSRC-YNTAXAQODK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89873-36-9 "CAS Registry Number"
xref: KEGG COMPOUND:89873-36-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00862 "KEGG COMPOUND"
is_a: CHEBI:24129

[Term]
id: CHEBI:16314
name: N-formylmethanofuran
alt_id: CHEBI:21718
alt_id: CHEBI:5157
alt_id: CHEBI:14283
synonym: "N-[rel-(4R,5S)-4,5,7-tricarboxyheptanoyl]-L-gamma-glutamyl-N-[2-(4-{[5-(formamidomethyl)-3-furyl]methoxy}phenyl)ethyl]-L-glutamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formylmethanofuran" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-39,44,46,48,50,52H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGBIJPWAWLXPOC-CUGDRKHUDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01001 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17448

[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" EXACT [ChemIDplus:]
synonym: "C4H3NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N(=O)c1ccco1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUBFWTUFPGFHOJ-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14414 "KEGG COMPOUND"
xref: KEGG COMPOUND:609-39-2 "CAS Registry Number"
xref: ChemIDplus:609-39-2 "CAS Registry Number"
xref: Beilstein:112523 "Beilstein Registry Number"
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:142715
name: 2,5-bis(4-amidinophenyl)furan
alt_id: CHEBI:41071
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:184850
name: N-\{4-chloro-3-[(3-methylbut-2-en-1-yl)oxy]phenyl\}-2-methylfuran-3-carbothioamide
alt_id: CHEBI:47714
is_a: CHEBI:24129
is_a: CHEBI:47956
is_a: CHEBI:36683

[Term]
id: CHEBI:468318
name: 4-methyl-N-\{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl\}benzenesulfonamide
alt_id: CHEBI:45524
is_a: CHEBI:35358
is_a: CHEBI:38418
is_a: CHEBI:24129

[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
alt_id: CHEBI:281844
def: "A diphenylfuran that has formula C16H12O." []
synonym: "2,5-diphenylfuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "PPF" EXACT [NIST Chemistry WebBook:]
synonym: "C16H12O" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc(o1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUPDHIIPAKIKAB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:955-83-9 "CAS Registry Number"
xref: Beilstein:146933 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:955-83-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKBBTHHMEIPZMC-PSWAGMNNBK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWOSZNMNWGRQCU-SJWRPRNEBZ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h24H2/b23-21?,25-3+,26-22-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAPAECYJTWTWGL-SGAAEUJTDU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQJDIUAEJBVXMV-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:8110 "Beilstein Registry Number"
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
alt_id: CHEBI:110685
def: "A furan that has formula C13H22N4O3S." []
synonym: "ranitidine" RELATED INN [ChemIDplus:]
synonym: "ranitidinum" EXACT INN [ChemIDplus:]
synonym: "ranitidina" EXACT 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: "C13H22N4O3S" RELATED FORMULA [KEGG DRUG:]
synonym: "CN\\C(NCCSCc1ccc(CN(C)C)o1)=C/[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMXUWOKSQNHOCA-UKTHLTGXBF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00863 "DrugBank"
xref: ChemIDplus:66357-35-5 "CAS Registry Number"
xref: Patent:FR2384765 "Patent"
xref: Beilstein:4327819 "Beilstein Registry Number"
xref: Patent:US4128658 "Patent"
xref: KEGG DRUG:D00422 "KEGG DRUG"
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:37961
is_a: CHEBI:24129

[Term]
id: CHEBI:8364
name: prazosin
alt_id: CHEBI:100097
def: "A piperazine that has formula C19H21N5O4." []
synonym: "prazosinum" EXACT INN [WHO MedNet:]
synonym: "prazosine" EXACT INN [WHO MedNet:]
synonym: "1-(4-Amino-6,7-dimethoxy-2-quinazolinyl)-4-(2-furanylcarbonyl)piperazine" EXACT [ChemIDplus:]
synonym: "2-(4-(2-Furoyl)piperazin-1-yl)-4-amino-6,7-dimethoxyquinazoline" EXACT [ChemIDplus:]
synonym: "prazosin" RELATED INN [WHO MedNet:]
synonym: "prazosina" EXACT 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)N3CCN(CC3)C(=O)c4ccco4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IENZQIKPVFGBNW-HPHMPNDVCR" EXACT InChIKey [ChEBI:]
xref: Patent:GB1156973 "Patent"
xref: ChemIDplus:19216-56-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07368 "KEGG COMPOUND"
xref: DrugBank:DB00457 "DrugBank"
xref: Patent:US3511836 "Patent"
xref: Patent:NL7206067 "Patent"
xref: Beilstein:768345 "Beilstein Registry Number"
is_a: CHEBI:26144
is_a: CHEBI:38530
is_a: CHEBI:24129
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37890

[Term]
id: CHEBI:51659
name: dihydrofuran
def: "Compounds containing a mono-unsaturated furan ring skeleton." []
synonym: "dihydrofurans" EXACT [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" EXACT [ChemIDplus:]
synonym: "C4H6O" RELATED FORMULA [ChemIDplus:]
synonym: "C1CC=CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKTCBAGSMQIFNL-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:103168 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1191-99-7 "CAS Registry Number"
xref: ChemIDplus:1191-99-7 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-Dihydro-5-methylfuran" EXACT [NIST Chemistry WebBook:]
synonym: "5-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-Dihydrosylvan" EXACT [NIST Chemistry WebBook:]
synonym: "4,5-Dihydro-2-methylfuran" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O" RELATED FORMULA [ChemIDplus:]
synonym: "CC1=CCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGCWDXXJMUHZHE-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:103487 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1487-15-6 "CAS Registry Number"
xref: ChemIDplus:1487-15-6 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "4-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-dihydro-4-methylfuran" EXACT [NIST Chemistry WebBook:]
synonym: "C5H8O" RELATED FORMULA [ChEBI:]
synonym: "CC1=COCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWGYRFWKBWPRJD-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34314-83-5 "CAS Registry Number"
xref: Beilstein:1304621 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:34314-83-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H8O" RELATED FORMULA [ChemIDplus:]
synonym: "CC1COC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLXIOXNPORODGG-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1708-27-6 "CAS Registry Number"
xref: Beilstein:104580 "Beilstein Registry Number"
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: "(3S)-3-methyl-2,3-dihydrofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2,3-dihydro-3-methylfuran" EXACT [ChEBI:]
synonym: "C4H8O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H]1COC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3/t5-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLXIOXNPORODGG-YFKPBYRVBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1304880 "Beilstein Registry Number"
is_a: CHEBI:51679

[Term]
id: CHEBI:5195
name: furazolidone
alt_id: CHEBI:251310
def: "An oxazolidine compound having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent." []
synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" EXACT [ChemIDplus:]
synonym: "Nitrofurazolidone" EXACT [DrugBank:]
synonym: "3-{[(5-Nitro-2-furanyl)methylene]amino}-2-oxazolidinone" EXACT [ChemIDplus:]
synonym: "3-(5'-Nitrofurfuralamino)-2-oxazolidone" EXACT [ChemIDplus:]
synonym: "Furazolidone" EXACT [KEGG COMPOUND:]
synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone" EXACT [ChemIDplus:]
synonym: "Furazolidona" EXACT INN [ChemIDplus:]
synonym: "N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "3-[(5-Nitrofurylidene)amino]-2-oxazolidone" EXACT [ChemIDplus:]
synonym: "3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone" EXACT [ChemIDplus:]
synonym: "Furazolidonum" EXACT INN [ChemIDplus:]
synonym: "Nitrofurazolidonum" EXACT [DrugBank:]
synonym: "3-{[(5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Furoxone" EXACT [KEGG DRUG:]
synonym: "5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimine" EXACT [NIST Chemistry WebBook:]
synonym: "N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidone" EXACT [ChemIDplus:]
synonym: "C8H7N3O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc(\\C=N\\N2CCOC2=O)o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNBZ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00830 "KEGG DRUG"
xref: DrugBank:67-45-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:67-45-8 "CAS Registry Number"
xref: KEGG COMPOUND:67-45-8 "CAS Registry Number"
xref: KEGG DRUG:67-45-8 "CAS Registry Number"
xref: Beilstein:384794 "Beilstein Registry Number"
xref: ChemIDplus:67-45-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07999 "KEGG COMPOUND"
xref: DrugBank:DB00614 "DrugBank"
xref: CiteXplore:14500876 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:24129
is_a: CHEBI:38329
relationship: has_role CHEBI:38623
relationship: has_role CHEBI:50685
relationship: has_role CHEBI:35441

[Term]
id: CHEBI:207496
name: furfuryl alcohol
def: "Furan bearing a hydroxymethyl substituent at the 2-position." []
synonym: "2-hydroxymethylfurane" EXACT [NIST Chemistry WebBook:]
synonym: "furan-2-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-furylcarbinol" EXACT [ChemIDplus:]
synonym: "2-Furfuryl alcohol" EXACT [ChemIDplus:]
synonym: "2-Furylmethanol" EXACT [ChemIDplus:]
synonym: "2-Hydroxymethylfuran" EXACT [ChemIDplus:]
synonym: "(2-furyl)methanol" EXACT [ChemIDplus:]
synonym: "Furan-2-yl-methanol" EXACT [ChEMBL:]
synonym: "2-Furancarbinol" EXACT [ChemIDplus:]
synonym: "Furfuranol" EXACT [ChemIDplus:]
synonym: "2-Furanmethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-Furanylmethanol" EXACT [ChemIDplus:]
synonym: "Furfural alcohol" EXACT [ChemIDplus:]
synonym: "Furylcarbinol" EXACT [ChemIDplus:]
synonym: "2-Furylcarbinol" EXACT [ChemIDplus:]
synonym: "5-Hydroxymethylfuran" EXACT [ChemIDplus:]
synonym: "2-Furane-methanol" EXACT [NIST Chemistry WebBook:]
synonym: "C5H6O2" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccco1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:98-00-0 "CAS Registry Number"
xref: ChEMBL:15081000 "PubMed citation"
xref: Beilstein:106291 "Beilstein Registry Number"
xref: ChemIDplus:98-00-0 "CAS Registry Number"
is_a: CHEBI:15734
is_a: CHEBI:24129

[Term]
id: CHEBI:38326
name: thiazine
synonym: "thiazines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:38326

[Term]
id: CHEBI:46975
name: 1,3-thiazine
synonym: "1,3-thiazines" EXACT [ChEBI:]
is_a: CHEBI:38326

[Term]
id: CHEBI:46976
name: 1,4-thiazine
synonym: "1,4-thiazines" EXACT [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: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" EXACT [Patent:]
synonym: "C10H10N2O5" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc(cc1[N+]([O-])=O)N1CCOC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGTSNDUVTGWBIZ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Patent:EP1852414 "Patent"
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:55374

[Term]
id: CHEBI:26912
name: oxolanes
is_a: CHEBI:38104
is_a: CHEBI:25693

[Term]
id: CHEBI:47016
name: tetrahydrofuranone
synonym: "tetrahydrofuranones" EXACT [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47022
name: tetrahydrofurandione
synonym: "tetrahydrofurandiones" EXACT [ChEBI:]
is_a: CHEBI:47016

[Term]
id: CHEBI:47017
name: tetrahydrofuranol
synonym: "tetrahydrofuranols" EXACT [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47018
name: monohydroxytetrahydrofuran
synonym: "monohydroxytetrahydrofurans" EXACT [ChEBI:]
is_a: CHEBI:47017

[Term]
id: CHEBI:19662
name: 2-hydroxytetrahydrofuran
def: "A monohydroxytetrahydrofuran that has formula C4H8O2." []
synonym: "Tetrahydro-2-furanol" EXACT [ChemIDplus:]
synonym: "tetrahydrofuran-2-ol" EXACT [ChEBI:]
synonym: "oxolan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8O2" RELATED FORMULA [ChemIDplus:]
synonym: "OC1CCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNODDICFTDYODH-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5371-52-8 "CAS Registry Number"
xref: ChEBI:c0024 "UM-BBD compID"
xref: Beilstein:102535 "Beilstein Registry Number"
is_a: CHEBI:47018

[Term]
id: CHEBI:47019
name: dihydroxytetrahydrofuran
synonym: "dihydroxytetrahydrofurans" EXACT [ChEBI:]
is_a: CHEBI:47017

[Term]
id: CHEBI:47041
name: tetrahydroxytetrahydrofuran
synonym: "tetrahydroxytetrahydrofurans" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47021
name: aryltetrahydrofuran
synonym: "aryltetrahydrofurans" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQRJKBFGRQFFMF-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1428456 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14277 "KEGG COMPOUND"
xref: KEGG COMPOUND:93433-53-5 "CAS Registry Number"
is_a: CHEBI:47021

[Term]
id: CHEBI:47023
name: alkyltetrahydrofuran
synonym: "alkyltetrahydrofurans" EXACT [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" EXACT [ChemIDplus:]
synonym: "C8H7F9O" RELATED FORMULA [ChemIDplus:]
synonym: "FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1CCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJFUEPJVIFJOOU-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26446-59-3 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "2-Butyl-tetrahydrofuran" EXACT [NIST Chemistry WebBook:]
synonym: "C8H16O" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCC1CCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O/c1-2-3-5-8-6-4-7-9-8/h8H,2-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBOMEIMCQWMHGB-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1004-29-1 "CAS Registry Number"
xref: Beilstein:102917 "Beilstein Registry Number"
xref: ChemIDplus:1004-29-1 "CAS Registry Number"
is_a: CHEBI:47023

[Term]
id: CHEBI:39023
name: perfluoro-2-butyltetrahydrofuran
def: "An alkyltetrahydrofuran that has formula C8F16O." []
synonym: "heptafluorotetrahydro-2-(nonafluorobutyl)furan" EXACT [ChemIDplus:]
synonym: "RM101" EXACT [ChEBI:]
synonym: "2,2,3,3,4,4,5-heptafluorotetrahydro-5-(nonafluorobutyl)furan" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYJQJMIEZVMYSD-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:341263 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:335-36-4 "CAS Registry Number"
xref: ChemIDplus:335-36-4 "CAS Registry Number"
is_a: CHEBI:37143
is_a: CHEBI:47023

[Term]
id: CHEBI:47030
name: tetrahydrofurylmethyl ester
synonym: "tetrahydrofurylmethyl esters" EXACT [ChEBI:]
is_a: CHEBI:26912

[Term]
id: CHEBI:47814
name: tetrahydrofuryl ether
synonym: "tetrahydrofuryl ethers" EXACT [ChEBI:]
is_a: CHEBI:26912

[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)
def: "A polymer composed of repeating selenophenyl units connected at the 2- and 5-positions." []
synonym: "poly(selenophene)" EXACT [SUBMITTER:]
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:26144
name: piperazines
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:46845
name: N-alkylpiperazine
synonym: "N-alkylpiperazines" EXACT [ChEBI:]
is_a: CHEBI:26144

[Term]
id: CHEBI:45304
name: rifapentine
alt_id: CHEBI:597291
alt_id: CHEBI:8861
alt_id: CHEBI:45300
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)" EXACT [KEGG DRUG:]
synonym: "3-(((4-Cyclopentyl-1-piperazinyl)imino)methyl)rifamycin" EXACT [ChemIDplus:]
synonym: "Cyclopentylrifampicin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDZCUPBHRAEYDL-XNWYDRTGDV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00879 "KEGG DRUG"
xref: ChemIDplus:61379-65-5 "CAS Registry Number"
xref: KEGG COMPOUND:C08059 "KEGG COMPOUND"
xref: KEGG COMPOUND:61379-65-5 "CAS Registry Number"
is_a: CHEBI:46845
is_a: CHEBI:46847
relationship: has_role CHEBI:33231
relationship: has_role CHEBI:35816
is_a: CHEBI:26580

[Term]
id: CHEBI:45951
name: trifluoperazine
alt_id: CHEBI:9709
alt_id: CHEBI:45949
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: "trifluoperazine" RELATED INN [KEGG DRUG:]
synonym: "trifluoperazinum" EXACT INN [ChemIDplus:]
synonym: "trifluoperazine" RELATED INN [ChEBI:]
synonym: "trifluoperazina" EXACT INN [ChemIDplus:]
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" EXACT [NIST Chemistry WebBook:]
synonym: "trifluoroperazine" EXACT [NIST Chemistry WebBook:]
synonym: "Trifluoperazine" EXACT [KEGG COMPOUND:]
synonym: "10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine" EXACT [NIST Chemistry WebBook:]
synonym: "trifluperazine" EXACT [ChemIDplus:]
synonym: "10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE" EXACT [MSDchem:]
synonym: "C21H24F3N3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEWQUBUPAILYHI-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D08636 "KEGG DRUG"
xref: DrugBank:DB00831 "DrugBank"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:57272 "Beilstein Registry Number"
xref: KEGG COMPOUND:117-89-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:117-89-5 "CAS Registry Number"
xref: Gmelin:2415561 "Gmelin Registry Number"
xref: KEGG COMPOUND:C07168 "KEGG COMPOUND"
xref: ChemIDplus:117-89-5 "CAS Registry Number"
xref: MSDchem:TFP "MSDchem"
is_a: CHEBI:46845
is_a: CHEBI:46920
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:37930
is_a: CHEBI:38093
is_a: CHEBI:37143

[Term]
id: CHEBI:39112
name: bosutinib
alt_id: CHEBI:162111
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" EXACT [ChemIDplus:]
synonym: "Bosutinib" EXACT [ChemIDplus:]
synonym: "4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxy-7-(3-(4-methyl-1-piperazinyl)propoxy)-3-quinolinecarbonitrile" EXACT [ChemIDplus:]
synonym: "SKI 606" EXACT [ChemIDplus:]
synonym: "C26H29Cl2N5O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBPYILGKFZZVDX-VJSLDGLSCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:9100307 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:380843-75-4 "CAS Registry Number"
is_a: CHEBI:26513
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:37699
is_a: CHEBI:18379
is_a: CHEBI:46845
is_a: CHEBI:46920

[Term]
id: CHEBI:8707
name: quetiapine
alt_id: CHEBI:134234
def: "A dibenzothiazepine that has formula C21H25N3O2S." []
synonym: "quetiapine" RELATED INN [ChEBI:]
synonym: "2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-ylpiperazin-1-yl)ethoxy]ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "quetiapinum" EXACT INN [ChEBI:]
synonym: "quetiapina" EXACT INN [ChEBI:]
synonym: "2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol" EXACT [KEGG COMPOUND:]
synonym: "quetiapine" RELATED INN [ChEBI:]
synonym: "Quetiapine" EXACT [KEGG COMPOUND:]
synonym: "C21H25N3O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCOCCN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=URKOMYMAXPYINW-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Patent:EP240228 "Patent"
xref: Patent:US4879288 "Patent"
xref: DrugBank:DB01224 "DrugBank"
xref: ChemIDplus:111974-69-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07397 "KEGG COMPOUND"
is_a: CHEBI:39268
is_a: CHEBI:46845
is_a: CHEBI:46848
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:37887

[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:472851
name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-\{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl\}propan-1-one
alt_id: CHEBI:41173
is_a: CHEBI:46845
is_a: CHEBI:46848
is_a: CHEBI:35716
is_a: CHEBI:37143

[Term]
id: CHEBI:508171
name: 2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine
alt_id: CHEBI:40074
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
alt_id: CHEBI:507981
def: "A furopyrimidine that has formula C24H25N5O." []
synonym: "5,6-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE" EXACT [MSDchem:]
synonym: "C24H25N5O" RELATED FORMULA [ChEBI:]
synonym: "C1CN(CCN1)CCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTILEOLOGGMFCS-HXTKINSTCD" EXACT InChIKey [ChEBI:]
xref: MSDchem:979 "MSDchem"
is_a: CHEBI:46845
is_a: CHEBI:46910

[Term]
id: CHEBI:46920
name: N-methylpiperazine
synonym: "N-methylpiperazines" EXACT [ChEBI:]
is_a: CHEBI:46845

[Term]
id: CHEBI:28077
name: rifampicin
alt_id: CHEBI:465189
alt_id: CHEBI:8858
alt_id: CHEBI:45308
alt_id: CHEBI:26577
def: "A N-iminopiperazine that has formula C43H58N4O12." []
synonym: "RFP" EXACT [DrugBank:]
synonym: "rifampicinum" EXACT INN [DrugBank:]
synonym: "3-(((4-Methyl-1-piperazinyl)imino)methyl)rifamycin SV" EXACT [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" EXACT INN [DrugBank:]
synonym: "Rifampicin" EXACT [KEGG COMPOUND:]
synonym: "Rifampin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQXXHWHPUNPDRT-SUOBQDSDDO" EXACT InChIKey [ChEBI:]
xref: Patent:NL6509961 "Patent"
xref: Patent:US3342810 "Patent"
xref: DrugBank:DB01045 "DrugBank"
xref: Beilstein:5723476 "Beilstein Registry Number"
xref: KEGG DRUG:D00211 "KEGG DRUG"
xref: ChemIDplus:13292-46-1 "CAS Registry Number"
xref: KEGG COMPOUND:13292-46-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06688 "KEGG COMPOUND"
xref: MSDchem:RFP "MSDchem"
is_a: CHEBI:46847
is_a: CHEBI:46920
relationship: has_role CHEBI:37416
is_a: CHEBI:26580

[Term]
id: CHEBI:46885
name: 2'-(4-hydroxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
alt_id: CHEBI:43085
alt_id: CHEBI:43169
is_a: CHEBI:46884
is_a: CHEBI:46848
is_a: CHEBI:33853
is_a: CHEBI:46920

[Term]
id: CHEBI:51232
name: 2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole
alt_id: CHEBI:43198
alt_id: CHEBI:5742
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" EXACT [ChemIDplus:]
synonym: "2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole" EXACT [ChemIDplus:]
synonym: "2'-(p-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bibenzimidazole" EXACT [ChemIDplus:]
synonym: "2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE" EXACT [MSDchem:]
synonym: "Hoe 33342" EXACT [KEGG COMPOUND:]
synonym: "Hoechst 33342" EXACT [KEGG COMPOUND:]
synonym: "C27H28N6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc(cc1)-c2nc3ccc(cc3[nH]2)-c4nc5ccc(cc5[nH]4)N6CCN(C)CC6" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30-31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRDFBSVERLRRMY-PUXXYCQMCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1234011 "Beilstein Registry Number"
xref: ChemIDplus:23491-52-3 "CAS Registry Number"
xref: MSDchem:HT1 "MSDchem"
xref: KEGG COMPOUND:C11189 "KEGG COMPOUND"
xref: KEGG COMPOUND:23491-52-3 "CAS Registry Number"
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:52082
is_a: CHEBI:46884
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: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:417166
name: 6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
alt_id: CHEBI:43341
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
alt_id: CHEBI:416824
def: "An aminopurine that has formula C25H32N8O." []
synonym: "9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE" EXACT [MSDchem:]
synonym: "NVP-ABJ688" EXACT [PDB:]
synonym: "9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile" EXACT [ChEBI:]
synonym: "C25H32N8O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWGLHPDSAYQVRM-LBOYIXSDCK" EXACT InChIKey [ChEBI:]
xref: MSDchem:IHJ "MSDchem"
is_a: CHEBI:46920
is_a: CHEBI:46845
is_a: CHEBI:22527
is_a: CHEBI:18379

[Term]
id: CHEBI:7735
name: olanzapine
alt_id: CHEBI:134197
def: "A benzodiazepine that has formula C17H20N4S." []
synonym: "olanzapina" EXACT INN [ChEBI:]
synonym: "Olanzapine" EXACT [KEGG COMPOUND:]
synonym: "Zyprexa" EXACT BRAND_NAME [DrugBank:]
synonym: "olanzapine" RELATED INN [ChEBI:]
synonym: "olanzapinum" EXACT 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)C2=Nc3ccccc3Nc4sc(C)cc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVWDHTXUZHCGIO-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Patent:US5229382 "Patent"
xref: KEGG COMPOUND:C07322 "KEGG COMPOUND"
xref: DrugBank:DB00334 "DrugBank"
xref: KEGG DRUG:D00454 "KEGG DRUG"
xref: ChemIDplus:132539-06-1 "CAS Registry Number"
xref: Patent:EP454436 "Patent"
is_a: CHEBI:22720
is_a: CHEBI:46920
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:50919
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" EXACT [ChEBI:]
synonym: "Thiethylperazine" EXACT [KEGG COMPOUND:]
synonym: "thiethylperazine" RELATED INN [ChEBI:]
synonym: "3-Ethylmercapto-10-(1'-methylpiperazinyl-4'-propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "tietilperazina" EXACT INN [ChEBI:]
synonym: "2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylthioperazine" EXACT [KEGG COMPOUND:]
synonym: "thiethylperazine" RELATED INN [ChEBI:]
synonym: "thiethylperazinum" EXACT INN [ChEBI:]
synonym: "C22H29N3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCTYLCDETUVOIP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00372 "DrugBank"
xref: ChemIDplus:1420-55-9 "CAS Registry Number"
xref: KEGG DRUG:D02354 "KEGG DRUG"
xref: Beilstein:52127 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07132 "KEGG COMPOUND"
is_a: CHEBI:38093
is_a: CHEBI:46920
relationship: has_role CHEBI:37930
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:50919

[Term]
id: CHEBI:3766
name: clozapine
alt_id: CHEBI:102261
def: "A benzodiazepine that has formula C18H19ClN4." []
synonym: "clozapinum" EXACT INN [ChEBI:]
synonym: "clozapina" EXACT INN [ChEBI:]
synonym: "clozapine" RELATED INN [ChEBI:]
synonym: "8-chloro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Clozapine" EXACT [KEGG COMPOUND:]
synonym: "Clozapin" EXACT [DrugBank:]
synonym: "C18H19ClN4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZUDBNBUXVUHMW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:0764984 "Beilstein Registry Number"
xref: ChemIDplus:5786-21-0 "CAS Registry Number"
xref: Patent:US3539573 "Patent"
xref: Patent:FR1334944 "Patent"
xref: Patent:NL293201 "Patent"
xref: DrugBank:DB00363 "DrugBank"
xref: KEGG DRUG:D00283 "KEGG DRUG"
xref: KEGG COMPOUND:C06924 "KEGG COMPOUND"
is_a: CHEBI:22720
is_a: CHEBI:46920
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:37887
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:48876
is_a: CHEBI:46848

[Term]
id: CHEBI:52082
name: pibenzimol
def: "A bibenzimidazole that has formula C25H24N6O." []
synonym: "HOECHST 33258" EXACT [ChEBI:]
synonym: "4-(5-(4-Methyl-1-piperazinyl)(2,5'-bi-1H-benzimidazol)-2'-yl)phenol" EXACT [ChemIDplus:]
synonym: "p-(5-(5-(4-Methyl-1-piperazinyl)-2-benzimidazolyl)-2-benzimidazolyl)phenol" EXACT [ChemIDplus:]
synonym: "4-[5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazol-2'-yl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bisbenzimidazole" EXACT [ChemIDplus:]
synonym: "Hoe-33258" EXACT [ChemIDplus:]
synonym: "C25H24N6O" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)c1ccc2nc([nH]c2c1)-c1ccc2nc([nH]c2c1)-c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28-29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=INAAIJLSXJJHOZ-LKHHGCNMCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:6355761 "Beilstein Registry Number"
xref: ChemIDplus:23491-44-3 "CAS Registry Number"
is_a: CHEBI:46884
is_a: CHEBI:46920
relationship: has_role CHEBI:51217
relationship: has_role CHEBI:35443

[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" EXACT [NIST Chemistry WebBook:]
synonym: "10-(3-(4-Methyl-1-piperazinyl)propyl)-10H-phenothiazine" EXACT [NIST Chemistry WebBook:]
synonym: "N-(3-(4-Methyl-1-piperazinyl)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "N-Methyl-piperazinyl-N'-propyl-phenothiazin" EXACT [ChemIDplus:]
synonym: "10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pernazine" EXACT [ChemIDplus:]
synonym: "C20H25N3S" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEYVCQFUGFRXOM-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:298041 "Gmelin Registry Number"
xref: ChemIDplus:84-97-9 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG COMPOUND:84-97-9 "CAS Registry Number"
xref: Beilstein:39009 "Beilstein Registry Number"
xref: Patent:GB780193 "Patent"
xref: KEGG COMPOUND:C16903 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:84-97-9 "CAS Registry Number"
is_a: CHEBI:46845
is_a: CHEBI:46920
is_a: CHEBI:38093
relationship: has_role CHEBI:37930
relationship: has_role CHEBI:48561

[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" EXACT [ChemIDplus:]
synonym: "(Thioproperazine)-2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" EXACT [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" EXACT INN [DrugBank:]
synonym: "Thioperazine" EXACT [DrugBank:]
synonym: "2-dimethylsulfamido-(10-(3-1-methylpiperazinyl-4)propyl)-phenothiazine" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine-2-sulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "Thioproperazin" EXACT [DrugBank:]
synonym: "tioproferazina" EXACT INN [DrugBank:]
synonym: "N,N-Dimethyl-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine-2-sulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "C22H30N4O2S2" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)S(=O)(=O)N(C)C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZYCZNZBPPHOFY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D08585 "KEGG DRUG"
xref: ChemIDplus:316-81-4 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:633101 "Beilstein Registry Number"
xref: DrugBank:DB01622 "DrugBank"
xref: NIST Chemistry WebBook:316-81-4 "CAS Registry Number"
xref: Patent:GB814512 "Patent"
is_a: CHEBI:38093
is_a: CHEBI:46845
is_a: CHEBI:46920
is_a: CHEBI:35358
relationship: has_role CHEBI:37930

[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
alt_id: CHEBI:255006
def: "A quinolone that has formula C23H27Cl2N3O2." []
synonym: "aripiprazolum" EXACT 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" EXACT BRAND_NAME [DrugBank:]
synonym: "aripiprazole" RELATED INN [WHO MedNet:]
synonym: "aripiprazol" EXACT INN [WHO MedNet:]
synonym: "aripiprazole" EXACT [IUPHAR:]
synonym: "Abilify" EXACT BRAND_NAME [DrugBank:]
synonym: "Aripiprazole" EXACT [KEGG COMPOUND:]
synonym: "C23H27Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CEUORZQYGODEFX-HXTKINSTCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:129722-12-9 "CAS Registry Number"
xref: Patent:EP367141 "Patent"
xref: KEGG COMPOUND:129722-12-9 "CAS Registry Number"
xref: KEGG COMPOUND:C12564 "KEGG COMPOUND"
xref: Patent:US5006528 "Patent"
xref: DrugBank:DB01238 "DrugBank"
xref: KEGG DRUG:D01164 "KEGG DRUG"
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:35941
is_a: CHEBI:23765
is_a: CHEBI:46848
is_a: CHEBI:46845

[Term]
id: CHEBI:5818
name: hydroxyzine
alt_id: CHEBI:177459
def: "A hydroxyether that has formula C21H27ClN2O2." []
synonym: "Hydroxyzine" EXACT [KEGG COMPOUND:]
synonym: "hidroxizina" EXACT INN [ChemIDplus:]
synonym: "Hydroxine" EXACT [ChemIDplus:]
synonym: "hydroxyzinum" EXACT INN [ChemIDplus:]
synonym: "Hydroxizinum" EXACT [ChemIDplus:]
synonym: "Hydroxizine" EXACT [ChemIDplus:]
synonym: "Hydroxycine" EXACT [ChemIDplus:]
synonym: "2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyzine" RELATED INN [ChemIDplus:]
synonym: "Hychotine" EXACT [ChemIDplus:]
synonym: "Hydroxyzin" EXACT [ChemIDplus:]
synonym: "C21H27ClN2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:321392 "Beilstein Registry Number"
xref: DrugBank:DB00557 "DrugBank"
xref: Patent:US2899436 "Patent"
xref: KEGG COMPOUND:C07045 "KEGG COMPOUND"
xref: KEGG COMPOUND:68-88-2 "CAS Registry Number"
xref: ChemIDplus:68-88-2 "CAS Registry Number"
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:35474
relationship: has_role CHEBI:50177
is_a: CHEBI:46845
is_a: CHEBI:36683
is_a: CHEBI:46789

[Term]
id: CHEBI:50199
name: pefloxacin
alt_id: CHEBI:111474
def: "A quinolone that has formula C17H20FN3O3." []
synonym: "pefloxacinum" EXACT INN [ChemIDplus:]
synonym: "Labocton" EXACT BRAND_NAME [ChEBI:]
synonym: "pefloxacin" RELATED INN [ChemIDplus:]
synonym: "pefloxacino" EXACT 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" EXACT [DrugBank:]
synonym: "Pefloxacine" EXACT [ChemIDplus:]
synonym: "C17H20FN3O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHFYDNQZQSQIAI-MPIMZMORCG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00487 "DrugBank"
xref: Beilstein:567618 "Beilstein Registry Number"
xref: Patent:DE2840910 "Patent"
xref: ChemIDplus:70458-92-3 "CAS Registry Number"
xref: Patent:US4292317 "Patent"
xref: KEGG DRUG:D02306 "KEGG DRUG"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLGQIXNQPPIMQK-BAINRFMOCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:819231 "Beilstein Registry Number"
is_a: CHEBI:46845
relationship: has_role CHEBI:50234

[Term]
id: CHEBI:50225
name: razoxane
alt_id: CHEBI:554214
def: "A N-alkylpiperazine that has formula C11H16N4O4." []
synonym: "4,4'-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "razoxanum" EXACT INN [ChemIDplus:]
synonym: "razoxane" RELATED INN [ChemIDplus:]
synonym: "(+,-)-1,2-Bis(3,5-dioxopiperazine-1-yl)propane" EXACT [ChemIDplus:]
synonym: "razoxana" EXACT INN [ChemIDplus:]
synonym: "C11H16N4O4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMKDZUISNHGIBY-BAINRFMOCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:21416-87-5 "CAS Registry Number"
xref: Patent:DE1941564 "Patent"
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" EXACT [ChemIDplus:]
synonym: "dexrazoxane" EXACT INN [ChemIDplus:]
synonym: "(+)-1,2-Bis(3,5-dioxo-1-piperazinyl)propane" EXACT [ChemIDplus:]
synonym: "Dextrorazoxane" EXACT [DrugBank:]
synonym: "4,4'-(2S)-propane-1,2-diyldipiperazine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "dexrazoxano" EXACT INN [ChemIDplus:]
synonym: "dexrazoxanum" EXACT INN [ChemIDplus:]
synonym: "C11H16N4O4" RELATED FORMULA [DrugBank:]
synonym: "C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMKDZUISNHGIBY-QVMQBSIXDF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D03730 "KEGG DRUG"
xref: DrugBank:DB00380 "DrugBank"
xref: ChemIDplus:24584-09-6 "CAS Registry Number"
xref: Beilstein:6658412 "Beilstein Registry Number"
xref: Beilstein:8441732 "Beilstein Registry Number"
is_a: CHEBI:50225

[Term]
id: CHEBI:3994
name: cyclizine
alt_id: CHEBI:127546
def: "A N-alkylpiperazine that has formula C18H22N2." []
synonym: "N-Methyl-N'-benzhydrylpiperazine" EXACT [ChemIDplus:]
synonym: "1-(diphenylmethyl)-4-methylpiperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclizinum" EXACT INN [ChEBI:]
synonym: "Cyclizine" EXACT [KEGG COMPOUND:]
synonym: "(N-Benzhydryl)(N'-methyl)diethylenediamine" EXACT [ChemIDplus:]
synonym: "1-(Diphenylmethyl)-4-methylpiperazine" EXACT [ChemIDplus:]
synonym: "N-Benzhydryl-N'-methylpiperazine" EXACT [ChemIDplus:]
synonym: "ciclizina" EXACT INN [ChEBI:]
synonym: "cyclizine" RELATED INN [ChemIDplus:]
synonym: "( -)-1-Diphenylmethyl-4-methylpiperazine" EXACT [ChemIDplus:]
synonym: "cyclizine" RELATED INN [ChEBI:]
synonym: "1-Benzhydryl-4-methylpiperazin" EXACT [ChemIDplus:]
synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)C(c2ccccc2)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVKZSORBKUEBAZ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:230441 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06930 "KEGG COMPOUND"
xref: ChemIDplus:82-92-8 "CAS Registry Number"
xref: DrugBank:DB01176 "DrugBank"
xref: KEGG DRUG:D03621 "KEGG DRUG"
xref: Patent:US2630435 "Patent"
is_a: CHEBI:46845
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:48873
relationship: has_role CHEBI:35488
relationship: has_role CHEBI:36333

[Term]
id: CHEBI:5121
name: flupenthixol
alt_id: CHEBI:569957
alt_id: CHEBI:165402
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" EXACT [ChemIDplus:]
synonym: "flupentixolum" EXACT [WHO MedNet:]
synonym: "4-(3-(2-(Trifluoromethyl)thioxanthen-9-ylidene)propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "2-(4-{3-[2-(trifluoromethyl)-4a,9a-dihydro-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(3-(2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "flupentixol" EXACT INN [ChemIDplus:]
synonym: "flupentixol" EXACT INN [WHO MedNet:]
synonym: "2-Trifluoromethyl-9-(3-(4-(beta-hydroxyethyl)-1-piperazinyl)propylidene)thioxanthene" EXACT [ChemIDplus:]
synonym: "C23H25F3N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CCN1CCN(CCO)CC1)=C2C3C=C(C=CC3Sc4ccccc24)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTTVNHWDONBIKE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Patent:US3282930 "Patent"
xref: ChemIDplus:2709-56-0 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: Patent:GB925538 "Patent"
xref: DrugBank:DB00875 "DrugBank"
xref: Patent:US3681346 "Patent"
xref: KEGG DRUG:D01044 "KEGG DRUG"
is_a: CHEBI:46845
is_a: CHEBI:50930
is_a: CHEBI:24062
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:35474
relationship: has_role CHEBI:35469
is_a: CHEBI:15734

[Term]
id: CHEBI:3205
name: buclizine
def: "A N-alkylpiperazine that has formula C28H33ClN2." []
synonym: "buclizine" RELATED INN [ChemIDplus:]
synonym: "buclizinum" EXACT INN [WHO MedNet:]
synonym: "Buclizine" EXACT [KEGG COMPOUND:]
synonym: "buclizine" RELATED INN [WHO MedNet:]
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" EXACT [ChemIDplus:]
synonym: "buclizina" EXACT INN [WHO MedNet:]
synonym: "C28H33ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)c1ccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOYGZHXDRJNJEP-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00354 "DrugBank"
xref: KEGG DRUG:D07547 "KEGG DRUG"
xref: ChemIDplus:82-95-1 "CAS Registry Number"
xref: Beilstein:349567 "Beilstein Registry Number"
xref: Patent:US2709169 "Patent"
xref: KEGG COMPOUND:C07777 "KEGG COMPOUND"
is_a: CHEBI:46845
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:48873
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:36333
relationship: has_role CHEBI:35488

[Term]
id: CHEBI:31403
name: cinnarizine
alt_id: CHEBI:166311
def: "A N-alkylpiperazine that has formula C26H28N2." []
synonym: "1-(Diphenylmethyl)-4-(3-phenyl-2-propenyl)piperazine" EXACT [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" EXACT INN [WHO MedNet:]
synonym: "cinnarizinum" EXACT INN [WHO MedNet:]
synonym: "1-Cinnamyl-4-(diphenylmethyl)piperazine" EXACT [ChemIDplus:]
synonym: "cinnarizine" RELATED INN [COMe:]
synonym: "1-Benzhydryl-4-cinnamylpiperazin" EXACT [ChemIDplus:]
synonym: "C26H28N2" RELATED FORMULA [KEGG DRUG:]
synonym: "C1CN(CCN1C\\C=C\\c2ccccc2)C(c3ccccc3)c4ccccc4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DERZBLKQOCDDDZ-JLHYYAGUBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:298-57-7 "CAS Registry Number"
xref: Patent:US2882271 "Patent"
xref: KEGG DRUG:D01295 "KEGG DRUG"
xref: Beilstein:626121 "Beilstein Registry Number"
xref: DrugBank:DB00568 "DrugBank"
is_a: CHEBI:46845
relationship: has_role CHEBI:50919
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:38215
relationship: has_role CHEBI:48876

[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: "Fluorfenazine" EXACT [DrugBank:]
synonym: "Fluorophenazine" EXACT [DrugBank:]
synonym: "2-(Trifluoromethyl)-10-(3-(1-(beta-hydroxyethyl)-4-piperazinyl)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "4-(3-(-Trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "Flufenazina" EXACT [ChemIDplus:]
synonym: "fluphenazinum" EXACT INN [ChemIDplus:]
synonym: "fluphenazine" RELATED INN [KEGG DRUG:]
synonym: "2-(4-(3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl)-1-piperazinyl)ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "10-(3'-(4''-(beta-Hydroxyethyl)-1''-piperazinyl)-propyl)-3-trifluoromethylphenothiazine" EXACT [ChemIDplus:]
synonym: "4-(3-(2-Trifluoromethyl-10-phenothiazyl)-propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "1-(2-Hydroxyethyl)-4-(3-(trifluoromethyl-10-phenothiazinyl)propyl)-piperazine" EXACT [ChemIDplus:]
synonym: "2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fluorphenazine" EXACT [DrugBank:]
synonym: "Triflumethazine" EXACT [DrugBank:]
synonym: "10-(3-(2-Hydroxyethyl)piperazinopropyl)-2-(trifluoromethyl)phenothiazine" EXACT [NIST Chemistry WebBook:]
synonym: "4-(3-(2-(Trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "C22H26F3N3OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLDUPXSUYLZYBN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1231182 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:69-23-8 "CAS Registry Number"
xref: Patent:GB833474 "Patent"
xref: CiteXplore:5128930 "PubMed citation"
xref: CiteXplore:1650428 "PubMed citation"
xref: Patent:GB829246 "Patent"
xref: Patent:US3058979 "Patent"
xref: Beilstein:61643 "Beilstein Registry Number"
xref: Beilstein:1189506 "Beilstein Registry Number"
xref: KEGG DRUG:D07977 "KEGG DRUG"
xref: Patent:US3194733 "Patent"
xref: DrugBank:DB00623 "DrugBank"
xref: ChemIDplus:69-23-8 "CAS Registry Number"
is_a: CHEBI:37143
is_a: CHEBI:38093
is_a: CHEBI:46845
relationship: has_role CHEBI:37930
relationship: has_role CHEBI:48561

[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" EXACT [ChemIDplus:]
synonym: "4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "4-(3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "clopenthixolum" EXACT 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" EXACT INN [ChemIDplus:]
synonym: "C22H25ClN2OS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCN1CCN(CCO)CC1)=C1c2ccccc2Sc2ccc(Cl)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFPIAZLQTJBIFN-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:899403 "Beilstein Registry Number"
xref: Patent:BE585338 "Patent"
xref: KEGG DRUG:D02613 "KEGG DRUG"
xref: KEGG DRUG:982-24-1 "CAS Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:982-24-1 "CAS Registry Number"
xref: Patent:US3116291 "Patent"
is_a: CHEBI:46845
is_a: CHEBI:15734
relationship: has_role CHEBI:37955
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:48561
is_a: CHEBI:50930

[Term]
id: CHEBI:51364
name: zuclopenthixol
alt_id: CHEBI:180351
def: "The (Z)-isomer of clopenthixol." []
synonym: "(Z)-4-(3-(2-Chlorothioxanthen-9-ylidene)propyl)-1-piperazineethanol" EXACT [ChemIDplus:]
synonym: "zuclopenthixol" RELATED INN [ChemIDplus:]
synonym: "zuclopenthixolum" EXACT INN [WHO MedNet:]
synonym: "zuclopenthixol" RELATED INN [WHO MedNet:]
synonym: "zuclopentixol" EXACT 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\\c3ccccc3Sc4ccc(Cl)cc24)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFPIAZLQTJBIFN-DVZOWYKEBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8447014 "Beilstein Registry Number"
xref: KEGG DRUG:D03556 "KEGG DRUG"
xref: ChemIDplus:53772-83-1 "CAS Registry Number"
xref: DrugBank:DB01624 "DrugBank"
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:35476
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:37955
is_a: CHEBI:59115

[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" EXACT 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" EXACT [ChEBI:]
synonym: "Methophenazine" EXACT [ChemIDplus:]
synonym: "2-(4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazinyl)ethyl 3,4,5-trimethoxybenzoate" EXACT [ChemIDplus:]
synonym: "metofenazato" EXACT INN [ChemIDplus:]
synonym: "C31H36ClN3O5S" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(cc(OC)c1OC)C(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAQLUVXNKOTTHU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:773134 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:388-51-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "tiopropazato" EXACT 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" EXACT [ChemIDplus:]
synonym: "Thiopropazat" EXACT [ChemIDplus:]
synonym: "2-Chloro-10-(3-(1-(2-acetoxyethyl)-4-piperazinyl)propyl)phenothiazine" EXACT [ChemIDplus:]
synonym: "2-(4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl)ethyl acetate" EXACT [NIST Chemistry WebBook:]
synonym: "thiopropazatum" EXACT INN [ChemIDplus:]
synonym: "4-(3-(2-Chlorophenothiazin-10-yl)propyl)-1-piperazineethanol acetate" EXACT [NIST Chemistry WebBook:]
synonym: "thiopropazate" RELATED INN [KEGG DRUG:]
synonym: "1-(2-Acetoxyethyl)-4-(3-(2-chloro-10-phenothiazinyl)propyl)piperazine" EXACT [ChemIDplus:]
synonym: "C23H28ClN3O2S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIUHRQHVWSUTGJ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D09216 "KEGG DRUG"
xref: Patent:US2766235 "Patent"
xref: NIST Chemistry WebBook:84-06-0 "CAS Registry Number"
xref: Beilstein:770207 "Beilstein Registry Number"
xref: Beilstein:1189527 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:84-06-0 "CAS Registry Number"
is_a: CHEBI:38093
is_a: CHEBI:46845
relationship: has_role CHEBI:37930
relationship: has_role CHEBI:48561

[Term]
id: CHEBI:46846
name: piperazinone
synonym: "piperazinones" EXACT [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:424960
name: 1-\{4-[3-(2-methoxybenzyloxy)propoxy]phenyl\}-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one
alt_id: CHEBI:45547
is_a: CHEBI:46846
is_a: CHEBI:46848
is_a: CHEBI:26513

[Term]
id: CHEBI:46847
name: N-iminopiperazine
synonym: "N-iminopiperazines" EXACT [ChEBI:]
is_a: CHEBI:26144

[Term]
id: CHEBI:46848
name: N-arylpiperazine
synonym: "N-arylpiperazines" EXACT [ChEBI:]
is_a: CHEBI:26144

[Term]
id: CHEBI:10588
name: 1-(3-chlorophenyl)piperazine
alt_id: CHEBI:105884
def: "A N-arylpiperazine that has formula C10H13ClN2." []
synonym: "1-(3-chlorophenyl)piperazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Chlorophenylpiperazine" EXACT [KEGG COMPOUND:]
synonym: "1-(3-Chlorophenyl)piperazine" EXACT [KEGG COMPOUND:]
synonym: "C10H13ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cccc(c1)N1CCNCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHFVKMTVMIZMIK-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6640-24-0 "CAS Registry Number"
xref: KEGG COMPOUND:6640-24-0 "CAS Registry Number"
xref: Beilstein:8409 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11738 "KEGG COMPOUND"
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
alt_id: CHEBI:499851
def: "An oxopurine that has formula C18H23N6O2." []
synonym: "7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE" EXACT [MSDchem:]
synonym: "BDPX" EXACT [PDB:]
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 [MSDchem:]
synonym: "Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFSMMXJBEBXTJP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25810
is_a: CHEBI:26144

[Term]
id: CHEBI:8247
name: pirenzepine
alt_id: CHEBI:106772
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" EXACT [ChemIDplus:]
synonym: "pirenzepina" EXACT INN [ChemIDplus:]
synonym: "pirenzepine" RELATED INN [ChEBI:]
synonym: "pirenzepinum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMHMFHUVIITRHF-PKSOQXRJCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:628987 "Beilstein Registry Number"
xref: ChemIDplus:28797-61-7 "CAS Registry Number"
xref: Patent:FR1505795 "Patent"
xref: KEGG COMPOUND:C07508 "KEGG COMPOUND"
xref: DrugBank:DB00670 "DrugBank"
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:48876
is_a: CHEBI:22720
is_a: CHEBI:26144

[Term]
id: CHEBI:10119
name: ziprasidone
alt_id: CHEBI:133664
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" EXACT INN [ChEBI:]
synonym: "ziprasidonum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVWVFYHBGMAFLY-MPIMZMORCD" EXACT InChIKey [ChEBI:]
xref: Patent:EP281309 "Patent"
xref: KEGG COMPOUND:C07568 "KEGG COMPOUND"
xref: DrugBank:DB00246 "DrugBank"
xref: Patent:US4831031 "Patent"
xref: Beilstein:6669199 "Beilstein Registry Number"
xref: ChemIDplus:146939-27-7 "CAS Registry Number"
xref: DrugBank:146939-27-7 "CAS Registry Number"
xref: KEGG DRUG:D08687 "KEGG DRUG"
xref: KEGG DRUG:146939-27-7 "CAS Registry Number"
is_a: CHEBI:24897
is_a: CHEBI:26144
is_a: CHEBI:48902
relationship: has_role CHEBI:35471
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48561

[Term]
id: CHEBI:6950
name: mirtazapine
alt_id: CHEBI:127610
def: "A tetracyclic antidepressant that has formula C17H19N3." []
synonym: "mirtazapinum" EXACT 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" EXACT [ChemIDplus:]
synonym: "Mirtazapine" EXACT [KEGG COMPOUND:]
synonym: "mirtazapina" EXACT INN [ChEBI:]
synonym: "C17H19N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN2C(C1)c3ccccc3Cc4cccnc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RONZAEMNMFQXRA-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Patent:DE2614406 "Patent"
xref: ChemIDplus:61337-67-5 "CAS Registry Number"
xref: Beilstein:549345 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07570 "KEGG COMPOUND"
xref: DrugBank:DB00370 "DrugBank"
xref: KEGG DRUG:D00563 "KEGG DRUG"
xref: Patent:US4062848 "Patent"
is_a: CHEBI:35676
is_a: CHEBI:50940
is_a: CHEBI:26144
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:37956
relationship: has_role CHEBI:35474

[Term]
id: CHEBI:9139
name: sildenafil
alt_id: CHEBI:510802
alt_id: CHEBI:623283
alt_id: CHEBI:308409
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" EXACT [ChemIDplus:]
synonym: "C22H30N6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNRNXUUZRGQAQC-LQFNOIFHCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07259 "KEGG COMPOUND"
xref: Patent:EP463756 "Patent"
xref: Patent:US5250534 "Patent"
xref: ChemIDplus:139755-83-2 "CAS Registry Number"
xref: KEGG DRUG:D08514 "KEGG DRUG"
xref: DrugBank:DB00203 "DrugBank"
xref: Beilstein:7673458 "Beilstein Registry Number"
xref: KEGG COMPOUND:139755-83-2 "CAS Registry Number"
xref: MSDchem:VIA "MSDchem"
is_a: CHEBI:38669
is_a: CHEBI:26144
is_a: CHEBI:35358
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:50218

[Term]
id: CHEBI:38777
name: azetidines
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:46959
name: N-acylazetidine
synonym: "N-acylazetidines" EXACT [ChEBI:]
is_a: CHEBI:38777

[Term]
id: CHEBI:38044
name: trioxane
synonym: "trioxanes" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N3O3/c4-1-7-2(5)9-3(6)8-1/h4-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMEDVXJKKOXLCP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:240323 "Gmelin Registry Number"
is_a: CHEBI:38044

[Term]
id: CHEBI:27909
name: paraldehyde
alt_id: CHEBI:7920
alt_id: CHEBI:25854
def: "A trioxane that has formula C6H12O3." []
synonym: "2,4,6-trimethyl-1,3,5-trioxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,5-trimethyl-2,4,6-trioxane" EXACT [ChemIDplus:]
synonym: "2,4,6-trimethyl-s-trioxane" EXACT [ChemIDplus:]
synonym: "Paraldehyd" EXACT [ChemIDplus:]
synonym: "acetaldehyde trimer" EXACT [NIST Chemistry WebBook:]
synonym: "paracetaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Paral" EXACT [NIST Chemistry WebBook:]
synonym: "paraacetaldehyde" EXACT [NIST Chemistry WebBook:]
synonym: "Paraldehyde" EXACT [KEGG COMPOUND:]
synonym: "C6H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1OC(C)OC(C)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQYNKIJPMDEDEG-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:26743 "Gmelin Registry Number"
xref: Beilstein:80142 "Beilstein Registry Number"
xref: ChemIDplus:123-63-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-63-7 "CAS Registry Number"
xref: KEGG COMPOUND:C07834 "KEGG COMPOUND"
xref: KEGG COMPOUND:123-63-7 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N4O4/c8-2-4-1-6(7(10)11)3(9)5-2/h2-5,8-9H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMWWDTMNMNLJEV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0795 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "1,3,5-trinitro-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexahydro-1,3,5-trinitro-1,3,5-triazine" EXACT [UM-BBD:]
synonym: "Hexogen" EXACT [NIST Chemistry WebBook:]
synonym: "C3H6N6O6" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTFIVUDBNACUBN-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:985564 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:121-82-4 "CAS Registry Number"
xref: UM-BBD:c0639 "UM-BBD compID"
xref: ChemIDplus:121-82-4 "CAS Registry Number"
is_a: CHEBI:38779
is_a: CHEBI:38780

[Term]
id: CHEBI:24557
name: 1,3,5-trinitroso-1,3,5-triazinane
alt_id: CHEBI:375999
def: "A nitrosamine that has formula C3H6N6O3." []
synonym: "1,3,5-trinitroso-1,3,5-triazinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trinitrosotrimethylenetriamine" EXACT [ChemIDplus:]
synonym: "hexahydro-1,3,5-trinitroso-1,3,5-triazine" EXACT [UM-BBD:]
synonym: "C3H6N6O3" RELATED FORMULA [ChEBI:]
synonym: "O=NN1CN(CN(C1)N=O)N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N6O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFWOSHMLDRSIDN-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13980-04-6 "CAS Registry Number"
xref: Beilstein:14853 "Beilstein Registry Number"
xref: UM-BBD:c0642 "UM-BBD compID"
xref: NIST Chemistry WebBook:13980-04-6 "CAS Registry Number"
is_a: CHEBI:38779
is_a: CHEBI:35803

[Term]
id: CHEBI:24558
name: 1-nitro-3,5-dinitroso-1,3,5-triazinane
def: "A N-nitro compound that has formula C3H6N6O4." []
synonym: "hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXLUHUHPTTZBCS-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0641 "UM-BBD compID"
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 N-nitro compound 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" EXACT [UM-BBD:]
synonym: "C3H6N6O5" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOSVOOKTCVILPF-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0640 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N3O3/c7-4-1-5(8)3-6(9)2-4/h7-9H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQNZZNCBHGKBDH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:601446 "Gmelin Registry Number"
xref: Beilstein:107770 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "trichlorocyanuric acid" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione" EXACT [NIST Chemistry WebBook:]
synonym: "trichloroisocyanuric acid" EXACT [ChemIDplus:]
synonym: "trichloroiminocyanuric acid" EXACT [NIST Chemistry WebBook:]
synonym: "C3Cl3N3O3" RELATED FORMULA [ChEBI:]
synonym: "Cln1c(=O)n(Cl)c(=O)n(Cl)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRIZYWQGELRKNT-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:202022 "Beilstein Registry Number"
xref: ChemIDplus:87-90-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:87-90-1 "CAS Registry Number"
xref: Gmelin:240759 "Gmelin Registry Number"
is_a: CHEBI:38779
is_a: CHEBI:36683

[Term]
id: CHEBI:38781
name: thiadiazinane
synonym: "thiadiazinanes" EXACT [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" EXACT [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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "cyclotetramethylene tetranitramine" EXACT [NIST Chemistry WebBook:]
synonym: "HMX" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane" EXACT [NIST Chemistry WebBook:]
synonym: "tetramethylenetetranitramine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZGLIIJVICEWHF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:361386 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2691-41-0 "CAS Registry Number"
xref: ChemIDplus:2691-41-0 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:25693

[Term]
id: CHEBI:46948
name: diazepanone
synonym: "diazepanones" EXACT [ChEBI:]
is_a: CHEBI:38823

[Term]
id: CHEBI:39430
name: dioxolane
synonym: "dioxolanes" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSOOGBGKEWZRIH-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1421129 "Beilstein Registry Number"
xref: ChemIDplus:1631-58-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11474 "KEGG COMPOUND"
xref: KEGG COMPOUND:1631-58-9 "CAS Registry Number"
relationship: has_role CHEBI:27026
is_a: CHEBI:39192

[Term]
id: CHEBI:46685
name: oxadiazole
synonym: "oxadiazoles" EXACT [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" EXACT [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:454876
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
alt_id: CHEBI:41400
is_a: CHEBI:46809
is_a: CHEBI:46940

[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" EXACT [MSDchem:]
synonym: "C21H21N5O5S" RELATED FORMULA [ChEBI:]
synonym: "Cc1nc(no1)C(Cc1ccccc1)(Cc1ccc(NS(O)(=O)=O)cc1)c1noc(C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXDBFKLPNPUPRI-LELJVTLKCJ" EXACT InChIKey [ChEBI:]
xref: MSDchem:4UN "MSDchem"
is_a: CHEBI:46809
is_a: CHEBI:35719

[Term]
id: CHEBI:46810
name: 1,3,4-oxadiazole
synonym: "1,3,4-oxadiazoles" EXACT [ChEBI:]
is_a: CHEBI:46685

[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" EXACT [KEGG COMPOUND:]
synonym: "C13H9ClN2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYYQPKTVZBOSKG-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11570 "KEGG COMPOUND"
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:616694
name: 5-\{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl\}-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
alt_id: CHEBI:40187
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" EXACT [ChEBI:]
is_a: CHEBI:46685

[Term]
id: CHEBI:46808
name: oxadiazolidine
synonym: "oxadiazolidines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:316460
name: (3R,4S,5S,6R)-2,7-dibenzyl-3,6-bisphenoxymethyl-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide
alt_id: CHEBI:44567
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:46952
name: oxazinane
synonym: "oxazinanes" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:38785
name: morpholines
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" EXACT [ChEBI:]
synonym: "C4H9NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(=O)(=O)N1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJGSPQGOMONRFJ-UHFFFAOYAD" EXACT 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" EXACT [MSDchem:]
synonym: "N-SULPHONYLMORPHOLINE" EXACT [MSDchem:]
synonym: "morpholin-4-ylsulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H8NO3S" RELATED FORMULA [ChEBI:]
xref: MSDchem:SOT "MSDchem"
relationship: is_substituent_group_from CHEBI:36583
is_a: CHEBI:24433

[Term]
id: CHEBI:8357
name: pramocaine
alt_id: CHEBI:309224
def: "A morpholine that has formula C17H27NO3." []
synonym: "p-butoxyphenyl gamma-morpholinopropyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "4-[3-(4-butoxyphenoxy)propyl]morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pramocaine" EXACT [KEGG COMPOUND:]
synonym: "Pramoxine" EXACT [KEGG COMPOUND:]
synonym: "proxazocain" EXACT [NIST Chemistry WebBook:]
synonym: "pramocainum" EXACT [ChemIDplus:]
synonym: "gamma-morpholinopropyl 4-n-butoxyphenyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCOc1ccc(OCCCN2CCOCC2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQKXQSGTHWVTAD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:140-65-8 "CAS Registry Number"
xref: Beilstein:239059 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07892 "KEGG COMPOUND"
xref: KEGG COMPOUND:140-65-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:140-65-8 "CAS Registry Number"
relationship: has_role CHEBI:36333
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" EXACT [ChemIDplus:]
synonym: "Phosphinic acid, di-4-morpholinyl-,12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecyl ester" EXACT [ChemIDplus:]
synonym: "12,12,13,13,14,14,15,15,16,16,17,17,-tridecafluoroheptadecyl dimorpholin-4-ylphosphinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6H11DMP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NENILPRVDJSLAG-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:134051-91-5 "CAS Registry Number"
relationship: has_role CHEBI:38828
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: "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: "F8H11DMP" EXACT [ChEBI:]
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" EXACT [ChemIDplus:]
synonym: "(11-(F-Octyl)undecyl)dimorpholinophosphoramidate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIGZHCRJKAFRED-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:134051-92-6 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_role CHEBI:38828
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" EXACT [ChemIDplus:]
synonym: "F6H2DMP" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYWNYBRHKQPGRM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4833103 "Beilstein Registry Number"
xref: ChemIDplus:134051-89-1 "CAS Registry Number"
relationship: has_role CHEBI:38828
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" EXACT [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" EXACT [ChemIDplus:]
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: "F8H2DMP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAEOSTPXSODLJY-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4835274 "Beilstein Registry Number"
xref: ChemIDplus:134051-90-4 "CAS Registry Number"
relationship: has_role CHEBI:38828
is_a: CHEBI:37143
is_a: CHEBI:39407
is_a: CHEBI:38785

[Term]
id: CHEBI:39010
name: MES
relationship: has_role CHEBI:39011
is_a: CHEBI:38785

[Term]
id: CHEBI:39074
name: MOPS
relationship: has_role CHEBI:39011
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1/fC7H14NO4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVLFYONBTKHTER-IJIIAEGMCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2535461 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVLFYONBTKHTER-FZOZFQFYCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39074
relationship: is_conjugate_acid_of CHEBI:39075
relationship: is_tautomer_of CHEBI:44115

[Term]
id: CHEBI:49668
name: gefitinib
alt_id: CHEBI:188232
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-(4-morpholinyl)propoxy)-4-quinazolinamine" EXACT [ChemIDplus:]
synonym: "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(3'-chloro-4'-fluoroanilino)-7-methoxy-6-(3-morpholinopropoxy)quinazoline" EXACT [ChemIDplus:]
synonym: "Gefitinib" EXACT [ChemIDplus:]
synonym: "Iressa" EXACT [ChemIDplus:]
synonym: "ZD 1839" EXACT [ChemIDplus:]
synonym: "C22H24ClFN4O3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGALLCVXEZPNRQ-LELJVTLKCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:184475-35-2 "CAS Registry Number"
xref: MSDchem:IRE "MSDchem"
relationship: has_role CHEBI:37699
relationship: has_role CHEBI:35610
is_a: CHEBI:38530
is_a: CHEBI:38785

[Term]
id: CHEBI:39084
name: linkable gefitinib analogue
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJCUTMPLJMWBTB-LQFNOIFHCS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:49668

[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" RELATED [MSDchem:]
synonym: "(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H23NO3" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVMGGHDPXHODHE-AWEZNQCLBG" EXACT InChIKey [ChEBI:]
xref: MSDchem:CMZ "MSDchem"
is_a: CHEBI:38785
relationship: has_functional_parent CHEBI:17824

[Term]
id: CHEBI:257152
name: 2-morpholin-4-yl-7-phenyl-4H-chromen-4-one
alt_id: CHEBI:43783
is_a: CHEBI:23238
is_a: CHEBI:38785

[Term]
id: CHEBI:385581
name: 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
alt_id: CHEBI:43393
is_a: CHEBI:46977
is_a: CHEBI:35358
is_a: CHEBI:38785

[Term]
id: CHEBI:384056
name: 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
alt_id: CHEBI:43390
is_a: CHEBI:46977
is_a: CHEBI:35358
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:262912
name: 5-[(4-morpholin-4-ylphenyl)thio]quinazoline-2,4-diamine
alt_id: CHEBI:46101
is_a: CHEBI:38530
is_a: CHEBI:38785

[Term]
id: CHEBI:453868
name: 2-morpholin-4-ylethylamine
alt_id: CHEBI:42272
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" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Corbel" EXACT BRAND_NAME [ChemIDplus:]
synonym: "4-[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Patent:DE2656747 "Patent"
xref: NIST Chemistry WebBook:67306-03-0 "CAS Registry Number"
xref: ChemIDplus:67306-03-0 "CAS Registry Number"
xref: Beilstein:884766 "Beilstein Registry Number"
is_a: CHEBI:38785
relationship: has_role CHEBI:24127

[Term]
id: CHEBI:50145
name: cis-fenpropimorph
alt_id: CHEBI:416299
def: "A fenpropimorph that has formula C20H33NO." []
synonym: "(+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" EXACT [ChemIDplus:]
synonym: "cis-2,6-dimethyl-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)morpholine" EXACT [ChemIDplus:]
synonym: "fenpropimorph" RELATED [ChemIDplus:]
synonym: "fenpropimorph cis-form" EXACT [ChemIDplus:]
synonym: "cis-4-(3-(p-tert-butylphenyl)-2-methylpropyl)-2,6-dimethylmorpholine" EXACT [ChemIDplus:]
synonym: "cis-4-(3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropyl)-2,6-dimethylmorpholine" EXACT [ChemIDplus:]
synonym: "fenpropimorphe" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-ALOPSCKCBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:884767 "Beilstein Registry Number"
xref: ChemIDplus:67564-91-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-YESZJQIVBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5340026 "Beilstein Registry Number"
is_a: CHEBI:50145
relationship: is_enantiomer_of CHEBI:50147

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-ZACQAIPSBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8152974 "Beilstein Registry Number"
is_a: CHEBI:50145
relationship: is_enantiomer_of CHEBI:50146

[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:]
xref: Beilstein:6769025 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C20H33NO" RELATED FORMULA [ChEBI:]
synonym: "CC(CN1C[C@@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-YJEKIOLLBC" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYAUSSKQMZRMAI-BSOSBYQFBG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50149

[Term]
id: CHEBI:52095
name: morpholine N-oxide
synonym: "morpholine N-oxides" EXACT [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" EXACT [ChemIDplus:]
synonym: "4-Methylmorpholine-4-oxide" EXACT [ChEBI:]
synonym: "N-Methylmorpholine 4-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "NMO" EXACT [SUBMITTER:]
synonym: "4-methylmorpholine 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methylmorpholine oxide" EXACT [NIST Chemistry WebBook:]
synonym: "C5H11NO2" RELATED FORMULA [ChemIDplus:]
synonym: "CN1(=O)CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFTLOKWAGJYHHR-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:507437 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7529-22-8 "CAS Registry Number"
xref: ChemIDplus:7529-22-8 "CAS Registry Number"
is_a: CHEBI:52095

[Term]
id: CHEBI:52110
name: DND-167 dye
def: "A morpholine that has formula C24H28N2O2." []
synonym: "LysoSensor Blue DND-167" EXACT [ChEBI:]
synonym: "4,4'-(anthracene-9,10-diyldimethanediyl)dimorpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H28N2O2" RELATED FORMULA [ChEBI:]
synonym: "C1CN(CCO1)Cc1c2ccccc2c(CN2CCOCC2)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLLFXWZDQHOGLC-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:336905 "Beilstein Registry Number"
is_a: CHEBI:38785
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:55482
name: 4-(2-nitrobutyl)morpholine
def: "Morpholine substituted at nitrogen by a 2-nitrobutyl group." []
synonym: "N-(2-Nitrobutyl)morpholine" EXACT [ChemIDplus:]
synonym: "4-(2-nitrobutyl)-morpholine" EXACT [ChEBI:]
synonym: "4-(2-nitrobutyl)morpholine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H16N2O3" RELATED FORMULA [ChEBI:]
synonym: "CCC(CN1CCOCC1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16N2O3/c1-2-8(10(11)12)7-9-3-5-13-6-4-9/h8H,2-7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQHVWDKJTDUZRP-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2224-44-4 "CAS Registry Number"
xref: CiteXplore:8930473 "PubMed citation"
xref: Beilstein:149001 "Beilstein Registry Number"
is_a: CHEBI:38785
relationship: has_role CHEBI:33281

[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" EXACT [ChemIDplus:]
synonym: "4,4'-(ethyl-2-nitro-1,3-propanediyl)-bis morpholine" EXACT [ChEBI:]
synonym: "4,4'-(2-Ethyl-2-nitrotrimethylene)dimorpholine" EXACT [ChemIDplus:]
synonym: "C13H25N3O4" RELATED FORMULA [ChEBI:]
synonym: "CCC(CN1CCOCC1)(CN1CCOCC1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPGDDCOXMUFUCB-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8930473 "PubMed citation"
xref: ChemIDplus:1854-23-5 "CAS Registry Number"
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: "N-cyclohexyl-N'-(2-morpholin-4-ylethyl)methanediimine" EXACT [ChEBI:]
synonym: "1-Cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide" EXACT [ChemIDplus:]
synonym: "1-Cmec" EXACT [ChemIDplus:]
synonym: "N-cyclohexyl-N'-[2-(morpholin-4-yl)ethyl]carbodiimide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CMCT" EXACT [SUBMITTER:]
synonym: "C13H23N3O" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(CC1)N=C=NCCN1CCOCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNPOFXIBHOVFFH-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:196522 "Beilstein Registry Number"
xref: ChemIDplus:15580-20-8 "CAS Registry Number"
is_a: CHEBI:53091
is_a: CHEBI:38785
relationship: has_role CHEBI:50684

[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" EXACT [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:396393
name: (3R)-3-(fluoromethyl)-7-(thiomorpholin-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
alt_id: CHEBI:42359
is_a: CHEBI:36393
is_a: CHEBI:37143
is_a: CHEBI:24922
is_a: CHEBI:35358

[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" EXACT [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:25693

[Term]
id: CHEBI:47918
name: diazepine
synonym: "diazepines" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[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" EXACT [ChemIDplus:]
synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepine-1-ethanol" EXACT [ChemIDplus:]
synonym: "Hexahydro-4-(3-(2-(trifluoromethyl)phenothiazin-10-yl)propyl)-1H-1,4-diazepin-1-ethanol" EXACT [ChemIDplus:]
synonym: "Homofenazinum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOHNHQLZFYCAEQ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1650428 "PubMed citation"
xref: Beilstein:632868 "Beilstein Registry Number"
xref: ChemIDplus:3833-99-6 "CAS Registry Number"
is_a: CHEBI:38093
is_a: CHEBI:37143
relationship: has_role CHEBI:37930
is_a: CHEBI:47918
relationship: has_role CHEBI:35474

[Term]
id: CHEBI:48101
name: selenazole
synonym: "selenazoles" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:48102

[Term]
id: CHEBI:48105
name: azepine
synonym: "azepines" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101

[Term]
id: CHEBI:48224
name: thiolane
synonym: "thiolanes" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38106

[Term]
id: CHEBI:48865
name: thiadiazolidine
synonym: "thiadiazolidines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:25693
is_a: CHEBI:38106

[Term]
id: CHEBI:420409
name: 5-phenyl-1,2,5-thiadiazolidin-3-one 1,1-dioxide
alt_id: CHEBI:45831
is_a: CHEBI:48865
relationship: has_functional_parent CHEBI:29368

[Term]
id: CHEBI:509082
name: 5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
alt_id: CHEBI:47127
is_a: CHEBI:36683
is_a: CHEBI:26961
is_a: CHEBI:48865
relationship: has_functional_parent CHEBI:29368

[Term]
id: CHEBI:420429
name: 5-(4-methoxybiphenyl-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
alt_id: CHEBI:45928
is_a: CHEBI:48865
relationship: has_functional_parent CHEBI:29368
is_a: CHEBI:22888

[Term]
id: CHEBI:50990
name: thiazolidenediones
is_a: CHEBI:48865

[Term]
id: CHEBI:8228
name: pioglitazone
alt_id: CHEBI:119737
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" EXACT INN [ChemIDplus:]
synonym: "(+-)-5-((4-(2-(5-ethyl-2-pyridinyl)ethoxy)phenyl)methyl)-2,4-thiazolidinedione" EXACT [ChemIDplus:]
synonym: "pioglitazonum" EXACT INN [ChemIDplus:]
synonym: "Pioglitazone" EXACT [KEGG COMPOUND:]
synonym: "pioglitazone" RELATED INN [ChemIDplus:]
synonym: "C19H20N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYAFETHFCAUJAY-PKSOQXRJCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:3595485 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07675 "KEGG COMPOUND"
xref: Patent:EP193256 "Patent"
xref: DrugBank:DB01132 "DrugBank"
xref: Patent:US4687777 "Patent"
xref: ChemIDplus:111025-46-8 "CAS Registry Number"
xref: KEGG COMPOUND:111025-46-8 "CAS Registry Number"
is_a: CHEBI:50990
relationship: has_role CHEBI:50864

[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
alt_id: CHEBI:235405
def: "A thiazolidenedione that has formula C3H3NO2S." []
synonym: "2,4-dioxothiazolidine" EXACT [ChemIDplus:]
synonym: "2,4-thiazolidinedione" EXACT [NIST Chemistry WebBook:]
synonym: "2,4(3H,5H)-thiazoledione" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-thiazolidine-2,4-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3NO2S" RELATED FORMULA [ChEBI:]
synonym: "O=C1CSC(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOBPZXTWZATXDG-JLSKMEETCU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2295-31-0 "CAS Registry Number"
xref: ChemIDplus:2295-31-0 "CAS Registry Number"
xref: Gmelin:101158 "Gmelin Registry Number"
xref: Beilstein:110700 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3NO2S/c5-2-1-4-3(6)7-2/h1H2,(H,4,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=STHGEDCARBQXMJ-JLSKMEETCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:110583 "Beilstein Registry Number"
is_a: CHEBI:50991

[Term]
id: CHEBI:48893
name: thiazepine
synonym: "thiazepines" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48897
name: thiazepane
synonym: "thiazepanes" EXACT [ChEBI:]
is_a: CHEBI:25693
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48898
name: oxadiazane
synonym: "oxadiazanes" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:48901

[Term]
id: CHEBI:22990
name: camalexin
alt_id: CHEBI:504538
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYODIJVWGPRBGQ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4310041 "Beilstein Registry Number"
is_a: CHEBI:24797
is_a: CHEBI:38418

[Term]
id: CHEBI:47794
name: dihydrocamalexic acid
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTTVJFCVXYCPHB-YAQRNVERCD" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:22990

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTTVJFCVXYCPHB-GEPYNMGZDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47794
relationship: is_enantiomer_of CHEBI:47796

[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" EXACT [ChEBI:]
synonym: "C12H10N2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]n1cc(C2=N[C@H](CS2)C(O)=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTTVJFCVXYCPHB-AVDRGBJVDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47794
relationship: is_enantiomer_of CHEBI:47795

[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: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:48879
name: bi-1,3-thiazole
synonym: "bi-1,3-thiazoles" EXACT [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:609072
name: 4-methyl-1,3-thiazol-2-amine
alt_id: CHEBI:39753
is_a: CHEBI:38418

[Term]
id: CHEBI:39750
name: 2-amino-5-methyl-1,3-thiazole
is_a: CHEBI:38418

[Term]
id: CHEBI:340317
name: 1,3-thiazol-2-amine
alt_id: CHEBI:40782
is_a: CHEBI:38418

[Term]
id: CHEBI:407605
name: 4,5-dihydro-1,3-thiazol-2-amine
alt_id: CHEBI:40889
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLEYVGWAORGTIT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:105723 "Beilstein Registry Number"
xref: ChemIDplus:3034-52-4 "CAS Registry Number"
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:46122
name: 4-[(5-isopropyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
is_a: CHEBI:35358
is_a: CHEBI:38418

[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:252995
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
alt_id: CHEBI:42432
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:308412
name: (4-\{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl\}-1,3-thiazol-2-yl)methanol
alt_id: CHEBI:44799
is_a: CHEBI:38530
is_a: CHEBI:38418

[Term]
id: CHEBI:45164
name: (\{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino\}methyl)phosphonic acid
relationship: has_functional_parent CHEBI:44976
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:9309
name: N-succinylsulfathiazole
relationship: has_functional_parent CHEBI:9337
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:20522
alt_id: CHEBI:12086
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" EXACT [ChEBI:]
synonym: "5-(2-Hydroxyethyl)-4-methylthiazole" EXACT [KEGG COMPOUND:]
synonym: "4-Methyl-5-(2-hydroxyethyl)-thiazole" EXACT [KEGG COMPOUND:]
synonym: "4-Methyl-5-(2'-hydroxyethyl)-thiazole" EXACT [KEGG COMPOUND:]
synonym: "C6H9NOS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ncsc1CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKAWJIRCKVUVED-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04294 "KEGG COMPOUND"
xref: KEGG COMPOUND:137-00-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMHIMXFNBOYPND-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:693-95-8 "CAS Registry Number"
xref: ChemIDplus:693-95-8 "CAS Registry Number"
is_a: CHEBI:38418

[Term]
id: CHEBI:9337
name: sulfathiazole
alt_id: CHEBI:102095
def: "A 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position." []
synonym: "2-(p-Aminobenzenesulfonamido)thiazole" EXACT [ChemIDplus:]
synonym: "2-(p-Aminobenzenesulphonamido)thiazole" EXACT [ChemIDplus:]
synonym: "Sulfanilamidothiazole" EXACT [ChemIDplus:]
synonym: "sulfathiazolum" EXACT INN [ChemIDplus:]
synonym: "4-amino-N-1,3-thiazol-2-ylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(Sulfanilylamino)thiazole" EXACT [ChemIDplus:]
synonym: "2-Sulfanilamidothiazol" EXACT [ChemIDplus:]
synonym: "N(1)-2-Thiazolylsulfanilamide" EXACT [ChemIDplus:]
synonym: "2-Sulfanilamidothiazole" EXACT [ChemIDplus:]
synonym: "2-Sulfonamidothiazole" EXACT [ChemIDplus:]
synonym: "sulfathiazol" EXACT INN [ChemIDplus:]
synonym: "4-Amino-N-2-thiazolylbenzenesulfonamide" EXACT [ChemIDplus:]
synonym: "Sulphathiazole" EXACT [ChemIDplus:]
synonym: "Sulfatiazol" EXACT INN [ChemIDplus:]
synonym: "sulfathiazole" RELATED INN [KEGG DRUG:]
synonym: "C9H9N3O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(=O)(=O)Nc1nccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNMRHUJNCSQMMB-XWKXFZRBCW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:72-14-0 "CAS Registry Number"
xref: KEGG COMPOUND:C11169 "KEGG COMPOUND"
xref: CiteXplore:11431418 "PubMed citation"
xref: Patent:GB517272 "Patent"
xref: KEGG COMPOUND:72-14-0 "CAS Registry Number"
xref: ChemIDplus:72-14-0 "CAS Registry Number"
xref: Beilstein:226178 "Beilstein Registry Number"
xref: Gmelin:218965 "Gmelin Registry Number"
xref: KEGG DRUG:D01047 "KEGG DRUG"
xref: KEGG DRUG:72-14-0 "CAS Registry Number"
xref: Patent:US2362087 "Patent"
is_a: CHEBI:38418
relationship: has_functional_parent CHEBI:45373
relationship: has_role CHEBI:35441

[Term]
id: CHEBI:48902
name: 1,2-thiazole
synonym: "1,2-thiazoles" EXACT [ChEBI:]
synonym: "isothiazoles" EXACT [ChEBI:]
is_a: CHEBI:48901

[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: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 triazoline 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5N3/c1-2-4-5-3-1/h1-2H2,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBLQGXFTPLQBTA-TULZNQERCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51260

[Term]
id: CHEBI:51259
name: 1,2,4-triazoline
def: "A triazoline 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5N3/c1-3-2-5-4-1/h1,5H,2H2,(H,3,4)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRLFRFTXXMZSND-JLSKMEETCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51260

[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 triazolidine that has formula C2H7N3." []
synonym: "1,2,3-triazolidine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7N3" RELATED FORMULA [ChEBI:]
synonym: "C1CNNN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7N3/c1-2-4-5-3-1/h3-5H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUZJJNBYJDFQHL-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51263

[Term]
id: CHEBI:51265
name: 1,2,4-triazolidine
synonym: "C1NCNN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7N3/c1-3-2-5-4-1/h3-5H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNBQDDAKLKODPH-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51263

[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:14715
alt_id: CHEBI:7834
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" EXACT [ChemIDplus:]
synonym: "oxidized dithiothreitol" EXACT [UniProt:]
synonym: "Oxidized dithiothreitol" EXACT [KEGG COMPOUND:]
synonym: "C4H8O2S2" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:14193-38-5 "CAS Registry Number"
xref: Beilstein:4125743 "Beilstein Registry Number"
xref: KEGG COMPOUND:51621-02-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01119 "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:32884
alt_id: CHEBI:42144
def: "A trans-1,2-dithiane-4,5-diol that has formula C4H8O2S2." []
synonym: "(4R,5R)-1,2-dithiane-4,5-diol" EXACT [IUPAC:]
synonym: "DITHIANE DIOL" EXACT [MSDchem:]
synonym: "C4H8O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1CSSC[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPGMOWHXEQDBBV-IMJSIDKUBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:5726667 "Beilstein Registry Number"
xref: MSDchem:DTD "MSDchem"
is_a: CHEBI:16912
relationship: is_enantiomer_of CHEBI:41837

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPGMOWHXEQDBBV-QWWZWVQMBP" EXACT InChIKey [ChEBI:]
xref: MSDchem:D1D "MSDchem"
xref: Beilstein:1280351 "Beilstein Registry Number"
is_a: CHEBI:16912
relationship: is_enantiomer_of CHEBI:42147

[Term]
id: CHEBI:53123
name: diazoline
def: "An five-membered organic heteromonocyclic compound containing two nitrogen atoms and a double bond." []
synonym: "diazolines" EXACT [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" EXACT [ChemIDplus:]
synonym: "4,5-dihydro-1H-imidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Imidazoline" EXACT [ChemIDplus:]
synonym: "C3H6N2" RELATED FORMULA [ChEBI:]
synonym: "C1CN=CN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTNDZQHUAFNZQY-JLSKMEETCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:103920 "Beilstein Registry Number"
xref: ChemIDplus:504-75-6 "CAS Registry Number"
xref: Gmelin:2431371 "Gmelin Registry Number"
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: "apraclonidina" RELATED INN [DrugBank:]
synonym: "4-Aminoclonidine" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEJXVRYNEISIKR-YENFCIRVCF" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00964 "DrugBank"
xref: Beilstein:5436106 "Beilstein Registry Number"
xref: ChemIDplus:66711-21-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07668 "KEGG COMPOUND"
xref: KEGG DRUG:D07461 "KEGG DRUG"
xref: KEGG DRUG:66711-21-5 "CAS Registry Number"
xref: DrugBank:66711-21-5 "CAS Registry Number"
xref: Patent:US4517199 "Patent"
xref: KEGG COMPOUND:66711-21-5 "CAS Registry Number"
is_a: CHEBI:53095
is_a: CHEBI:36683
relationship: has_role CHEBI:35569
relationship: has_role CHEBI:39456

[Term]
id: CHEBI:28674
name: tetrahydrozoline
alt_id: CHEBI:9491
alt_id: CHEBI:345084
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" EXACT [NIST Chemistry WebBook:]
synonym: "Tetryzoline" EXACT [KEGG COMPOUND:]
synonym: "2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline" EXACT [NIST Chemistry WebBook:]
synonym: "2-Tetralin-1-yl-4,5-dihydro-1H-imidazole" EXACT [KEGG COMPOUND:]
synonym: "Tetrahydrozoline" EXACT [KEGG COMPOUND:]
synonym: "C13H16N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CC(C2=NCCN2)c2ccccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYJAVTDNIXVSPW-YHMJCDSICZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:11442 "Beilstein Registry Number"
xref: ChemIDplus:84-22-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:84-22-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07912 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-22-0 "CAS Registry Number"
relationship: has_role CHEBI:35524
is_a: CHEBI:53095

[Term]
id: CHEBI:27171
name: organic heterobicyclic compound
synonym: "organic heterobicyclic compounds" EXACT [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: "2,2-dimethyl-2,3-dihydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-Dihydro-2,2-dimethylbenzofuran" EXACT [ChemIDplus:]
synonym: "C10H12O" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)Cc2ccccc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O/c1-10(2)7-8-5-3-4-6-9(8)11-10/h3-6H,7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJMGZPCKYHBCKU-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:109951 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:6337-33-3 "CAS Registry Number"
xref: ChemIDplus:6337-33-3 "CAS Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,3-Dihydro-2,2-dimethyl-7-benzofuranol" EXACT [ChemIDplus:]
synonym: "Carbofuran phenol" EXACT [ChemIDplus:]
synonym: "C10H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC1(C)Cc2cccc(O)c2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJGPNUBJBMCRQH-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1563-38-8 "CAS Registry Number"
xref: Beilstein:1423768 "Beilstein Registry Number"
xref: ChemIDplus:1563-38-8 "CAS Registry Number"
is_a: CHEBI:38830

[Term]
id: CHEBI:27779
name: griseofulvin
alt_id: CHEBI:5546
alt_id: CHEBI:24429
alt_id: CHEBI:116303
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" EXACT BRAND_NAME [DrugBank:]
synonym: "griseofulvina" EXACT INN [ChemIDplus:]
synonym: "griseofulvinum" EXACT INN [ChemIDplus:]
synonym: "Fulvicin" EXACT BRAND_NAME [DrugBank:]
synonym: "Grisovin" EXACT BRAND_NAME [DrugBank:]
synonym: "Likuden" EXACT BRAND_NAME [DrugBank:]
synonym: "amudane" EXACT [NIST Chemistry WebBook:]
synonym: "Grifulvin" EXACT BRAND_NAME [DrugBank:]
synonym: "griseofulvine" EXACT INN [ChemIDplus:]
synonym: "(+)-griseofulvin" EXACT [NIST Chemistry WebBook:]
synonym: "Grysio" EXACT BRAND_NAME [DrugBank:]
synonym: "Curling factor" EXACT BRAND_NAME [DrugBank:]
synonym: "Sporostatin" EXACT BRAND_NAME [DrugBank:]
synonym: "Lamoryl" EXACT BRAND_NAME [DrugBank:]
synonym: "Poncyl" EXACT BRAND_NAME [DrugBank:]
synonym: "griseofulvin" RELATED INN [KEGG DRUG:]
synonym: "Spirofulvin" EXACT BRAND_NAME [DrugBank:]
synonym: "Grisactin" EXACT BRAND_NAME [DrugBank:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDUHZTYCFQRHIY-RBHXEPJQBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:126-07-8 "CAS Registry Number"
xref: Patent:US3069328 "Patent"
xref: Beilstein:95226 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK13060001 "LIPID MAPS instance"
xref: Patent:US3069329 "Patent"
xref: NIST Chemistry WebBook:126-07-8 "CAS Registry Number"
xref: DrugBank:DB00400 "DrugBank"
xref: KEGG COMPOUND:126-07-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06686 "KEGG COMPOUND"
xref: KEGG DRUG:D00209 "KEGG DRUG"
is_a: CHEBI:36683
is_a: CHEBI:38830
is_a: CHEBI:37948
relationship: has_role CHEBI:22582

[Term]
id: CHEBI:9355
name: sulfuretin
alt_id: CHEBI:563888
alt_id: CHEBI:561650
def: "A 1-benzofuran that has formula C15H10O5." []
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" EXACT [ChemIDplus:]
synonym: "C15H10O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2C(=O)\\C(Oc2c1)=C\\c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGNXWPVNPFAADO-NSIKDUERBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:120-05-8 "CAS Registry Number"
xref: ChemIDplus:120-05-8 "CAS Registry Number"
xref: KEGG COMPOUND:C08730 "KEGG COMPOUND"
xref: Beilstein:26849 "Beilstein Registry Number"
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
alt_id: CHEBI:127185
def: "An organoiodine compound that has formula C25H29I2NO3." []
synonym: "2-Butyl-3-benzofuranyl 4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl ketone" EXACT [ChemIDplus:]
synonym: "Amiodarone" EXACT [KEGG COMPOUND:]
synonym: "2-Butyl-3-(3,5-diiodo-4-(2-diethylaminoethoxy)benzoyl)benzofuran" EXACT [ChemIDplus:]
synonym: "(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-n-Butyl-3',5'-diiodo-4'-N-diethylaminoethoxy-3-benzoylbenzofuran" EXACT [ChemIDplus:]
synonym: "C25H29I2NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYIKLHRQXLHMJQ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1951-25-3 "CAS Registry Number"
xref: Beilstein:1271711 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06823 "KEGG COMPOUND"
xref: ChemIDplus:1951-25-3 "CAS Registry Number"
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 that has formula C15H10O6." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBEFUVAYFSOUEA-PQMHYQBVBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:38216-54-5 "CAS Registry Number"
xref: Beilstein:35491 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08576 "KEGG COMPOUND"
xref: KEGG COMPOUND:38216-54-5 "CAS Registry Number"
is_a: CHEBI:38830


[Term]
id: CHEBI:405922
name: 2-(4-hydroxyphenyl)-1-benzofuran-5-ol
alt_id: CHEBI:39921
is_a: CHEBI:38830
is_a: CHEBI:33853

[Term]
id: CHEBI:47964
name: aurone
is_a: CHEBI:38830

[Term]
id: CHEBI:47414
name: (Z)-3',5'-dibromo-2',4,4',6'-tetrahydroxyaurone
relationship: has_functional_parent CHEBI:47964
is_a: CHEBI:37141

[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:408809
name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile
alt_id: CHEBI:40255
is_a: CHEBI:18379
is_a: CHEBI:38830

[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:408574
name: [5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile
alt_id: CHEBI:39686
is_a: CHEBI:38830
relationship: has_functional_parent CHEBI:38472

[Term]
id: CHEBI:50542
name: menthofuran
def: "A 1-benzofuran that has formula C10H14O." []
synonym: "3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,9-epoxy-p-mentha-3,8-diene" EXACT [NIST Chemistry WebBook:]
synonym: "4,5,6,7-tetrahydro-3,6-dimethylcoumarone" EXACT [ChemIDplus:]
synonym: "4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" EXACT [ChemIDplus:]
synonym: "C10H14O" RELATED FORMULA [ChEBI:]
synonym: "CC1CCc2c(C)coc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGWKXXYGDYYFJU-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:494-90-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:494-90-6 "CAS Registry Number"
xref: Beilstein:112934 "Beilstein Registry Number"
is_a: CHEBI:38830

[Term]
id: CHEBI:6750
name: (+)-menthofuran
def: "A menthofuran that has formula C10H14O." []
synonym: "Menthofuran" EXACT [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" EXACT [ChemIDplus:]
synonym: "(R)-4,5,6,7-tetrahydro-3,6-dimethylbenzofuran" EXACT [ChemIDplus:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H]1CCc2c(C)coc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGWKXXYGDYYFJU-SSDOTTSWBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:494-90-6 "CAS Registry Number"
xref: Beilstein:6053324 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0102090020 "LIPID MAPS instance"
xref: ChemIDplus:17957-94-7 "CAS Registry Number"
xref: KEGG COMPOUND:C09868 "KEGG COMPOUND"
is_a: CHEBI:50542
relationship: is_enantiomer_of CHEBI:50544

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGWKXXYGDYYFJU-ZETCQYMHBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:5245714 "Beilstein Registry Number"
is_a: CHEBI:50542
relationship: is_enantiomer_of CHEBI:6750

[Term]
id: CHEBI:50659
name: dronedarone
alt_id: CHEBI:408422
def: "A 1-benzofuran that has formula C31H44N2O5S." []
synonym: "SR 33589" EXACT [ChemIDplus:]
synonym: "Multaq" EXACT BRAND_NAME [ChemIDplus:]
synonym: "N-(2-butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)-methanesulfonamide" EXACT [ChemIDplus:]
synonym: "N-(2-butyl-3-(p-(3-(dibutylamino)propoxy)benzoyl)-5-benzofuranyl)methanesulfonamide" EXACT [ChemIDplus:]
synonym: "N-[2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-yl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "SR 33589B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQTNQVWKHCQYLQ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02537 "KEGG DRUG"
xref: ChemIDplus:141626-36-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h42-43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCEXQZRGUKALLT-DBVKRTKPCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:149732-62-7 "CAS Registry Number"
is_a: CHEBI:38830
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:38831
name: 2-benzofurans
is_a: CHEBI:35259

[Term]
id: CHEBI:3723
name: citalopram
alt_id: CHEBI:114367
def: "A 2-benzofuran that has formula C20H21FN2O." []
synonym: "Cipram" EXACT BRAND_NAME [ChemIDplus:]
synonym: "1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(3-(dimethylamino)propyl)-1-(p-fluorophenyl)-5-phthalancarbonitrile" EXACT [ChemIDplus:]
synonym: "citalopramum" EXACT INN [ChemIDplus:]
synonym: "Lu 10-171" EXACT [ChemIDplus:]
synonym: "Nitalapram" EXACT [ChemIDplus:]
synonym: "1,3-dihydro-1-(3-(dimethylamino)propyl)-1-(4-fluorophenyl)-5-isobenzofurancarbonitrile" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSEQXVZVJXJVFP-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Patent:US4136193 "Patent"
xref: Patent:EP0171943 "Patent"
xref: Beilstein:1397373 "Beilstein Registry Number"
xref: Patent:DE2657013 "Patent"
xref: Patent:EP1506963 "Patent"
xref: KEGG COMPOUND:C07572 "KEGG COMPOUND"
xref: DrugBank:DB00215 "DrugBank"
xref: KEGG COMPOUND:59729-33-8 "CAS Registry Number"
xref: ChemIDplus:59729-33-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:59729-33-8 "CAS Registry Number"
relationship: has_role CHEBI:35469
is_a: CHEBI:38831
is_a: CHEBI:18379
is_a: CHEBI:37143

[Term]
id: CHEBI:36791
name: (S)-citalopram
alt_id: CHEBI:521007
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" EXACT [ChemIDplus:]
synonym: "escitalopram" EXACT [ChemIDplus:]
synonym: "(S)-citalopram" EXACT [ChemIDplus:]
synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSEQXVZVJXJVFP-FQEVSTJZBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:9001444 "Beilstein Registry Number"
xref: ChemIDplus:128196-01-0 "CAS Registry Number"
is_a: CHEBI:3723
relationship: is_enantiomer_of CHEBI:36792

[Term]
id: CHEBI:36792
name: (R)-citalopram
alt_id: CHEBI:521006
def: "A citalopram that has formula C20H21FN2O." []
synonym: "(1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile" EXACT [ChEBI:]
synonym: "C20H21FN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CCC[C@@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSEQXVZVJXJVFP-HXUWFJFHBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:9001443 "Beilstein Registry Number"
is_a: CHEBI:3723
relationship: is_enantiomer_of CHEBI:36791

[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" EXACT [ChemIDplus:]
synonym: "spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" EXACT [ChemIDplus:]
synonym: "C20H12O3" RELATED FORMULA [ChEBI:]
synonym: "O=C1OC2(c3ccccc3Oc3ccccc23)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWQHNLCNFPYBCA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:596-24-7 "CAS Registry Number"
xref: Beilstein:33951 "Beilstein Registry Number"
is_a: CHEBI:37948
is_a: CHEBI:38831
is_a: CHEBI:38835

[Term]
id: CHEBI:31624
name: fluorescein
alt_id: CHEBI:234966
def: "A xanthene dye that has formula C20H12O5." []
synonym: "3,6-fluorandiol" EXACT [ChemIDplus:]
synonym: "resorcinolphthalein" EXACT [ChemIDplus:]
synonym: "3',6'-dihydroxyfluoran" EXACT [ChemIDplus:]
synonym: "9-(o-carboxyphenyl)-6-hydroxy-3H-xanthen-3-one" EXACT [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" EXACT [ChemIDplus:]
synonym: "Fluoreszein" EXACT [ChEBI:]
synonym: "fluoresceine" EXACT [ChemIDplus:]
synonym: "C20H12O5" RELATED FORMULA [KEGG DRUG:]
synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3ccccc23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNBHRKFJIUUOQI-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2321-07-5 "CAS Registry Number"
xref: Beilstein:94324 "Beilstein Registry Number"
xref: KEGG DRUG:D01261 "KEGG DRUG"
xref: Gmelin:248626 "Gmelin Registry Number"
xref: DrugBank:DB00693 "DrugBank"
relationship: has_functional_parent CHEBI:37915
is_a: CHEBI:37929

[Term]
id: CHEBI:37926
name: fluorescein isothiocyanate
synonym: "Fluoreszeinisothiocyanat" EXACT [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" EXACT [ChemIDplus:]
synonym: "FITC" EXACT [ChemIDplus:]
synonym: "fluorescein isothiocyanate" EXACT [ChemIDplus:]
xref: Beilstein:1407295 "Beilstein Registry Number"
xref: CiteXplore:10771133 "PubMed citation"
xref: CiteXplore:9540973 "PubMed citation"
xref: CiteXplore:11033063 "PubMed citation"
xref: CiteXplore:8735869 "PubMed citation"
xref: ChemIDplus:27072-45-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:31624
is_a: CHEBI:37948
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:37918
name: fluorescein 5-isothiocyanate
alt_id: CHEBI:613174
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: "3',6'-dihydroxy-5-isothiocyanatospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one" EXACT [ChemIDplus:]
synonym: "fluorescein-5-isothiocyanate" EXACT [ChemIDplus:]
synonym: "3',6'-dihydroxy-5-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluorescein isothiocyanate isomer 1" EXACT [ChEBI:]
synonym: "FITC isomer 1" EXACT [ChEBI:]
synonym: "5-isothiocyanatofluorescein" EXACT [ChEBI:]
synonym: "2-(6-Hydroxy-3-oxo-(3H)-xanthen-9-yl)-5-isothiocyanatobenzoic acid" EXACT [ChemIDplus:]
synonym: "5-FITC" EXACT [ChEBI:]
synonym: "F5ITC" EXACT [ChEBI:]
synonym: "Fluoreszein-5-isothiocyanat" EXACT [ChEBI:]
synonym: "Fluorescein-5-isothiocyanat" EXACT [ChEBI:]
synonym: "C21H11NO5S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(Oc3cc(O)ccc3C22OC(=O)c3cc(ccc23)N=C=S)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHMNJMPURVTYEJ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11122447 "PubMed citation"
xref: Beilstein:1407295 "Beilstein Registry Number"
xref: ChemIDplus:3326-32-7 "CAS Registry Number"
is_a: CHEBI:37926

[Term]
id: CHEBI:37928
name: fluorescein 6-isothiocyanate
def: "A fluorescein isothiocyanate that has formula C21H11NO5S." []
synonym: "6-FITC" EXACT [ChEBI:]
synonym: "F6ITC" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTQFZXYECNSNNC-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37926

[Term]
id: CHEBI:39078
name: bromoeosin
alt_id: CHEBI:528535
def: "An organobromine compound that has formula C20H8Br4O5." []
synonym: "Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one,2',4',5',7'-tetrabromo-3',6'-dihydroxy-" EXACT [ChemIDplus:]
synonym: "Solvent Red 43" EXACT [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" EXACT [ChemIDplus:]
synonym: "Japan Red 223" EXACT [ChemIDplus:]
synonym: "2',4',5',7'-Tetrabromofluorescein" EXACT [ChemIDplus:]
synonym: "C20H8Br4O5" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3ccccc23)c1Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBZJJPROPLPMSN-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:63410 "Beilstein Registry Number"
xref: ChemIDplus:15086-94-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:31624
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBCLKGGWJLQAIU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38835
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT [ChEBI:]
synonym: "C23H14Cl2O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc2c(Oc3c(Cl)c(O)c(OC)cc3C22OC(=O)c3ccc(cc23)C(O)=O)c(Cl)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDLISIVVYLGCKO-LBOYIXSDCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38835
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT [ChEBI:]
synonym: "5(6)-carboxy-2',4,7,7'-tetrachlorofluorescein succinimiyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVLHHJGFWORTSI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38835
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[Term]
id: CHEBI:52690
name: 2',7'-bis-(2-carboxyethyl)-5-carboxyfluorescein
synonym: "OC(=O)CCc1cc2c(-c3ccc(cc3C(O)=O)C(O)=O)c3cc(CCC(O)=O)c(=O)cc3oc2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30,32,34,36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPJWCCYXUYHUIE-NQLVYTRFCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52689
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30,32,34,36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKROGDOAOXDINY-NQLVYTRFCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:8375559 "Beilstein Registry Number"
is_a: CHEBI:52689
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[Term]
id: CHEBI:52707
name: carboxynaphthofluorescein
def: "A naphthofluorescein compound having a carboxy substituent in an unspecified position." []
synonym: "carboxynaphthofluoresceins" EXACT [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQVIDJJOHLALHF-RPGFEBOUCD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52707
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWSNLYPKRXALAA-RPGFEBOUCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52707
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h53H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGBRSXHVKYAAQZ-ALWMSJCMCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:31624

[Term]
id: CHEBI:51903
name: calcein
def: "A xanthene dye that has formula C30H26N2O13." []
synonym: "oftasceine" EXACT INN [WHO MedNet:]
synonym: "oftasceine" EXACT INN [WHO MedNet:]
synonym: "2',7'-Bis((bis(carboxymethyl)amino)methyl)fluorescein" EXACT [ChemIDplus:]
synonym: "2,7-Bis(N,N-bis(carboxymethyl)aminomethylene)fluorescein" EXACT [ChemIDplus:]
synonym: "oftasceina" EXACT INN [WHO MedNet:]
synonym: "N,N'-(3',6'-Dihydroxyspiro(phthalid-3,9'-xanthen)-2',7'-diyldimethyl)bis(iminodiessigsaeure)" EXACT [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" EXACT 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)cc3C24OC(=O)c5ccccc45)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h35,37,39,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEGAKNSWVGKMLS-BMKVMRMTCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1461-15-0 "CAS Registry Number"
is_a: CHEBI:37929
relationship: has_functional_parent CHEBI:37915
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C20H10Cl2O5" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cc2Oc3cc(O)c(Cl)cc3C4(OC(=O)c5ccccc45)c2cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFNKZQNIXUFLBC-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:58009 "Beilstein Registry Number"
xref: ChemIDplus:76-54-0 "CAS Registry Number"
is_a: CHEBI:38831
relationship: has_functional_parent CHEBI:42492
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:55372
name: isobenzofuranone
def: "A 2-benzofuran containing one or more oxo groups." []
synonym: "isobenzofuranones" EXACT [ChEBI:]
is_a: CHEBI:35259

[Term]
id: CHEBI:22727
name: benzopyran
synonym: "benzopyrans" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:38443
name: 1-benzopyran
synonym: "1-benzopyrans" EXACT [ChEBI:]
is_a: CHEBI:22727

[Term]
id: CHEBI:23232
name: chromenes
is_a: CHEBI:38443

[Term]
id: CHEBI:8368
name: precocene I
alt_id: CHEBI:544114
def: "A chromene that has formula C12H14O2." []
synonym: "Precocene I" EXACT [KEGG COMPOUND:]
synonym: "7-methoxy-2,2-dimethylchromene" EXACT [NIST Chemistry WebBook:]
synonym: "PRICOCENE I" EXACT [ChemIDplus:]
synonym: "2,2-dimethyl-2H-chromen-7-yl methyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "6-demethoxyageratochromene" EXACT [ChemIDplus:]
synonym: "2,2-dimethyl-7-methoxy-2H-1-benzopyran" EXACT [NIST Chemistry WebBook:]
synonym: "Precocene 1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPTJXGLQLVPIGP-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09017 "KEGG COMPOUND"
xref: KEGG COMPOUND:17598-02-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:17598-02-6 "CAS Registry Number"
xref: Beilstein:133917 "Beilstein Registry Number"
xref: ChemIDplus:17598-02-6 "CAS Registry Number"
relationship: has_role CHEBI:26220
is_a: CHEBI:23232

[Term]
id: CHEBI:35606
name: precocene II
alt_id: CHEBI:8369
alt_id: CHEBI:544110
alt_id: CHEBI:35587
def: "A chromene that has formula C13H16O3." []
synonym: "PRICOCENE II" EXACT [ChemIDplus:]
synonym: "Precocene 2" EXACT [KEGG COMPOUND:]
synonym: "Precocene II" EXACT [KEGG COMPOUND:]
synonym: "6,7-dimethoxy-2,2-dimethyl-2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ageratochromene" EXACT [ChemIDplus:]
synonym: "6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran" EXACT [ChemIDplus:]
synonym: "6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran" EXACT [ChemIDplus:]
synonym: "Precocen 2" EXACT [ChemIDplus:]
synonym: "C13H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc2OC(C)(C)C=Cc2cc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTIDGSWTMLSGAH-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:644-06-4 "CAS Registry Number"
xref: KEGG COMPOUND:C09018 "KEGG COMPOUND"
xref: ChemIDplus:644-06-4 "CAS Registry Number"
xref: Beilstein:160683 "Beilstein Registry Number"
relationship: has_role CHEBI:26220
is_a: CHEBI:23232

[Term]
id: CHEBI:35590
name: precocene III
def: "A chromene that has formula C14H18O3." []
synonym: "7-ethoxyprecocene" EXACT [ChemIDplus:]
synonym: "ethoxyprecocene" EXACT [ChemIDplus:]
synonym: "7-ethoxy-6-methoxy-2,2-dimethylchromene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFJPSAYWKBGVAW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4184489 "Beilstein Registry Number"
xref: ChemIDplus:65383-73-5 "CAS Registry Number"
relationship: has_role CHEBI:26220
is_a: CHEBI:23232

[Term]
id: CHEBI:38445
name: chromenone
synonym: "chromenones" EXACT [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:23238
name: chromone
is_a: CHEBI:38445

[Term]
id: CHEBI:10033
name: warfarin
alt_id: CHEBI:494165
synonym: "(Phenyl-1 acetyl-2 ethyl) 3-hydroxy-4 coumarine" EXACT [ChemIDplus:]
synonym: "3-(alpha-Phenyl-beta-acetylaethyl)-4-hydroxycumarin" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin" EXACT [ChEBI:]
synonym: "warfarina" EXACT INN [ChemIDplus:]
synonym: "warfarinum" EXACT INN [ChemIDplus:]
synonym: "3-(1'-Phenyl-2'-acetylethyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "3-(alpha-Phenyl-beta-acetylethyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "warfarin" RELATED INN [ChemIDplus:]
synonym: "2H-1-Benzopyran-2-one, 4-hydroxy-3-(3-oxo-1-phenylbutyl)-" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-3-(3-oxo-1-phenyl-butyl)-cumarin" EXACT [ChemIDplus:]
synonym: "Zoocoumarin" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(4'-Hydroxy-3'-coumarinyl)-1-phenyl-3-butanone" EXACT [ChemIDplus:]
synonym: "Warf 10" EXACT BRAND_NAME [DrugBank:]
synonym: "Coumafene" EXACT [ChemIDplus:]
synonym: "warfarine" EXACT INN [ChemIDplus:]
synonym: "CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJVWKTKQMONHTI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00682 "DrugBank"
xref: Patent:US2765321 "Patent"
xref: Patent:US2777859 "Patent"
xref: Patent:US2427578 "Patent"
xref: Patent:US3239529 "Patent"
xref: Beilstein:1293536 "Beilstein Registry Number"
relationship: has_role CHEBI:50249
relationship: has_role CHEBI:50390
is_a: CHEBI:38445
relationship: has_role CHEBI:33288
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)-" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWZIPBGXMLRVIC-OAHLLOKOBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10525 "KEGG COMPOUND"
xref: KEGG COMPOUND:4439-62-7 "CAS Registry Number"
is_a: CHEBI:38445

[Term]
id: CHEBI:28201
name: rotenone
alt_id: CHEBI:26583
alt_id: CHEBI:102812
alt_id: CHEBI:8897
def: "A chromenone that has formula C23H22O6." []
synonym: "(-)-rotenone" EXACT [ChemIDplus:]
synonym: "Canex" EXACT [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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Noxfire" EXACT [ChemIDplus:]
synonym: "Barbasco" EXACT [ChemIDplus:]
synonym: "5'beta-rotenone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUVIOZPCNVVQFO-HBGVWJBIBF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:83-79-4 "CAS Registry Number"
xref: Beilstein:99070 "Beilstein Registry Number"
xref: ChemIDplus:83-79-4 "CAS Registry Number"
xref: KEGG COMPOUND:83-79-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07593 "KEGG COMPOUND"
relationship: has_role CHEBI:22917
relationship: has_role CHEBI:38498
is_a: CHEBI:38445

[Term]
id: CHEBI:50438
name: phenprocoumon
alt_id: CHEBI:494229
def: "A chromenone that has formula C18H18O3." []
synonym: "Phenprocoumarole" EXACT [ChemIDplus:]
synonym: "phenprocoumonum" EXACT INN [ChEBI:]
synonym: "3-(1'-Phenyl-propyl)-4-oxycoumarin" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one" EXACT [ChemIDplus:]
synonym: "phenprocoumon" RELATED INN [ChemIDplus:]
synonym: "3-(alpha-Ethylbenzyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fenprocumone" EXACT [DrugBank:]
synonym: "fenprocumon" EXACT INN [ChEBI:]
synonym: "Phenprocumone" EXACT [DrugBank:]
synonym: "Phenprocoumarol" EXACT [ChemIDplus:]
synonym: "3-(alpha-Phenylpropyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "phenprocoumone" EXACT INN [ChEBI:]
synonym: "3-(1-Phenylpropyl)-4-hydroxycoumarin" EXACT [ChemIDplus:]
synonym: "4-hydroxy-3-(1-phenylpropyl)-2H-chromen-2-one" RELATED [ChEMBL:]
synonym: "C18H18O3" RELATED FORMULA [KEGG DRUG:]
synonym: "CCC(c1ccccc1)C2=C(O)c3ccccc3OC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQDAYGNAKTZFIW-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05457 "KEGG DRUG"
xref: DrugBank:DB00946 "DrugBank"
xref: Patent:US2872457 "Patent"
xref: ChemIDplus:435-97-2 "CAS Registry Number"
xref: Patent:US3239529 "Patent"
xref: Beilstein:1291115 "Beilstein Registry Number"
xref: Patent:US2723276 "Patent"
xref: Patent:GB805748 "Patent"
xref: ChEMBL:17275317 "PubMed citation"
is_a: CHEBI:38445
relationship: has_role CHEBI:50249
relationship: has_role CHEBI:50390

[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" EXACT [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:50747
name: thiochromene
synonym: "thiochromenes" EXACT [ChEBI:]
is_a: CHEBI:23232

[Term]
id: CHEBI:23230
name: chromanes
is_a: CHEBI:38443

[Term]
id: CHEBI:33224
name: chromane
def: "A chromane that has formula C9H10O." []
synonym: "3,4-dihydro-2H-chromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydro-2H-1-benzopyran" EXACT [NIST Chemistry WebBook:]
synonym: "chromane" EXACT [IUPAC:]
synonym: "Chroman" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "C1COc2ccccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZWXIQHBIQLMPN-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:122981 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:493-08-3 "CAS Registry Number"
xref: Beilstein:116150 "Beilstein Registry Number"
is_a: CHEBI:23230

[Term]
id: CHEBI:38672
name: flavanoid
synonym: "flavanoids" EXACT [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" EXACT [ChEBI:]
synonym: "(2S)-flavan-4-ol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YTMFRMLVZQOBDR-WUJWULDRBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02345 "KEGG COMPOUND"
is_a: CHEBI:24036

[Term]
id: CHEBI:48039
name: dihydroflavonol
alt_id: CHEBI:24035
alt_id: CHEBI:48037
synonym: "dihydroflavonols" EXACT [ChEBI:]
synonym: "a dihydroflavonol" EXACT [UniProt:]
synonym: "Dihydroflavonol" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C15570 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEDFEBOUHSBQBT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2063592 "Gmelin Registry Number"
xref: KEGG COMPOUND:C15570 "KEGG COMPOUND"
xref: Beilstein:197243 "Beilstein Registry Number"
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:]
xref: Beilstein:9812168 "Beilstein Registry Number"
is_a: CHEBI:38745
is_a: CHEBI:48039

[Term]
id: CHEBI:41963
name: (-)-taxifolin
alt_id: CHEBI:38242
alt_id: CHEBI:41959
alt_id: CHEBI:448808
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" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE" EXACT [MSDchem:]
synonym: "C15H12O7" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXQWRCVTCMQVQX-CABCVRREBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5765541 "Beilstein Registry Number"
xref: Beilstein:5450053 "Beilstein Registry Number"
xref: MSDchem:DH2 "MSDchem"
relationship: is_enantiomer_of CHEBI:17948
is_a: CHEBI:38747

[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" EXACT [ChEBI:]
is_a: CHEBI:24036

[Term]
id: CHEBI:15600
name: (+)-catechin
alt_id: CHEBI:18443
alt_id: CHEBI:10862
alt_id: CHEBI:18
alt_id: CHEBI:228555
def: "A polyphenolic antioxidant plant metabolite." []
synonym: "(+)-Cyanidan-3-ol" EXACT [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" EXACT [ChEBI:]
synonym: "(+)-Catechol" EXACT [ChemIDplus:]
synonym: "(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol" EXACT [ChemIDplus:]
synonym: "(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol" EXACT [ChemIDplus:]
synonym: "(2R,3S)-catechin" EXACT [UniProt:]
synonym: "(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol" EXACT [KEGG COMPOUND:]
synonym: "(+)-Catechin" EXACT [KEGG COMPOUND:]
synonym: "(2R,3S)-(+)-Catechin" EXACT [KEGG COMPOUND:]
synonym: "(2R,3S)-Catechin" EXACT [KEGG COMPOUND:]
synonym: "Cianidanol" EXACT [KEGG COMPOUND:]
synonym: "D-Catechin" EXACT [KEGG COMPOUND:]
synonym: "Cyanidanol" EXACT [KEGG COMPOUND:]
synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFTAWBLQPZVEMU-DZGCQCFKBX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1502708 "PubMed citation"
xref: ChemIDplus:154-23-4 "CAS Registry Number"
xref: LIPID MAPS:LMPK12020001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C06562 "KEGG COMPOUND"
xref: KEGG COMPOUND:154-23-4 "CAS Registry Number"
is_a: CHEBI:23053

[Term]
id: CHEBI:28466
name: (-)-epicatechin
alt_id: CHEBI:155575
alt_id: CHEBI:90
alt_id: CHEBI:18484
def: "A catechin derivative having (2R,3R)-configuration." []
synonym: "L-Epicatechin" EXACT [ChemIDplus:]
synonym: "(-)-Epicatechol" EXACT [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" EXACT [ChemIDplus:]
synonym: "(-)-Epicatechin" EXACT [KEGG COMPOUND:]
synonym: "C15H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFTAWBLQPZVEMU-UKRRQHHQBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:490-46-0 "CAS Registry Number"
xref: LIPID MAPS:LMPK12020003 "LIPID MAPS instance"
xref: KEGG COMPOUND:490-46-0 "CAS Registry Number"
xref: KEGG COMPOUND:C09727 "KEGG COMPOUND"
is_a: CHEBI:23053

[Term]
id: CHEBI:42255
name: (-)-epigallocatechin
alt_id: CHEBI:31029
alt_id: CHEBI:168102
alt_id: CHEBI:42251
def: "A catechin derivative having (2R,3R)-configuration." []
synonym: "(-)-3,3',4',5,5',7-Flavanhexol" EXACT [ChemIDplus:]
synonym: "L-Epigallocatechin" EXACT [ChemIDplus:]
synonym: "(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Epigallocatechol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMOCLSLCDHWDHP-IUODEOHRBN" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12020004 "LIPID MAPS instance"
xref: KEGG COMPOUND:C12136 "KEGG COMPOUND"
xref: Beilstein:3655868 "Beilstein Registry Number"
xref: KEGG COMPOUND:970-74-1 "CAS Registry Number"
xref: ChemIDplus:970-74-1 "CAS Registry Number"
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: "epi-Afzelechin" EXACT [KEGG COMPOUND:]
synonym: "(2R,3R)-2-(4-hydroxyphenyl)chromane-3,5,7-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSYUFYQTACJFML-UKRRQHHQBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4236089 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12128 "KEGG COMPOUND"
is_a: CHEBI:23053

[Term]
id: CHEBI:17343
name: cis-3,4-leucopelargonidin
alt_id: CHEBI:12795
alt_id: CHEBI:23287
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSVMLWOLZHGCQX-SOUVJXGZBP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03648 "KEGG COMPOUND"
is_a: CHEBI:24036

[Term]
id: CHEBI:15758
name: leucocyanidin
alt_id: CHEBI:307589
alt_id: CHEBI:25020
alt_id: CHEBI:14502
alt_id: CHEBI:6416
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" EXACT [IUPAC:]
synonym: "leucocyanidin" EXACT [UniProt:]
synonym: "3,4-Cyanidiol" EXACT [KEGG COMPOUND:]
synonym: "Leucocianidol" EXACT [KEGG COMPOUND:]
synonym: "Leucocyanidol" EXACT [KEGG COMPOUND:]
synonym: "Leucoanthocyanidol" EXACT [KEGG COMPOUND:]
synonym: "2,3-trans-3,4-cis-Leucocyanidin" EXACT [KEGG COMPOUND:]
synonym: "Resivit" EXACT [KEGG COMPOUND:]
synonym: "Leucocyanidin" EXACT [KEGG COMPOUND:]
synonym: "3,3',4,4',5,7-Flavanhexol" EXACT [KEGG COMPOUND:]
synonym: "Leukocyanidine" EXACT [KEGG COMPOUND:]
synonym: "2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol" EXACT [KEGG COMPOUND:]
synonym: "Procyanidol" EXACT [KEGG COMPOUND:]
synonym: "C15H14O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBZWTSHAFILOTE-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05906 "KEGG COMPOUND"
xref: KEGG COMPOUND:480-17-1 "CAS Registry Number"
is_a: CHEBI:24036

[Term]
id: CHEBI:11412
name: (2R,3S,4S)-leucocyanidin
alt_id: CHEBI:307747
def: "A leucocyanidin that has formula C15H14O7." []
synonym: "2r-(3,4-dihydroxyphenyl)chromane-3t,4t,5,7-tetrol" EXACT [ChEBI:]
synonym: "2,3-trans-3,4-cis-leucocyanidin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBZWTSHAFILOTE-SOUVJXGZBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:6574536 "Beilstein Registry Number"
is_a: CHEBI:15758

[Term]
id: CHEBI:27686
name: 3-deoxyleucocyanidin
alt_id: CHEBI:1497
alt_id: CHEBI:20010
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" EXACT [ChEBI:]
synonym: "a flavanone" EXACT [UniProt:]
is_a: CHEBI:38672
is_a: CHEBI:38763

[Term]
id: CHEBI:24697
name: hydroxyflavanone
synonym: "hydroxyflavanone" EXACT [ChEBI:]
synonym: "hydroxyflavanones" EXACT [ChEBI:]
is_a: CHEBI:28863

[Term]
id: CHEBI:38739
name: trihydroxyflavanone
synonym: "trihydroxyflavanones" EXACT [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:28230
name: hesperetin
alt_id: CHEBI:5681
alt_id: CHEBI:24529
alt_id: CHEBI:521346
def: "A monomethoxyflavanone that has formula C16H14O6." []
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" EXACT [ChEBI:]
synonym: "(-)-hesperetin" EXACT [ChEBI:]
synonym: "Hesperetin" EXACT [KEGG COMPOUND:]
synonym: "3',5,7-Trihydroxy-4'-methoxyflavanone" EXACT [KEGG COMPOUND:]
synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIONOLUJZLIMTK-AWEZNQCLBH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:520-33-2 "CAS Registry Number"
xref: LIPID MAPS:LMPK12140003 "LIPID MAPS instance"
xref: Beilstein:92705 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01709 "KEGG COMPOUND"
xref: KEGG COMPOUND:520-33-2 "CAS Registry Number"
is_a: CHEBI:38738
is_a: CHEBI:38739

[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:3239
alt_id: CHEBI:22962
is_a: CHEBI:38739

[Term]
id: CHEBI:50202
name: naringenin
alt_id: CHEBI:604270
alt_id: CHEBI:142646
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTVWIRXFELQLPI-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:280888 "Beilstein Registry Number"
is_a: CHEBI:38739

[Term]
id: CHEBI:17846
name: (S)-naringenin
alt_id: CHEBI:25488
alt_id: CHEBI:105170
alt_id: CHEBI:14640
alt_id: CHEBI:25484
alt_id: CHEBI:7483
alt_id: CHEBI:44288
def: "A naringenin that has formula C15H12O5." []
synonym: "(-)-(2S)-naringenin" EXACT [IUBMB:]
synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" EXACT [IUBMB:]
synonym: "(S)-2,3-dihydo-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" EXACT [IUBMB:]
synonym: "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "naringenin" RELATED [UniProt:]
synonym: "4',5,7-trihydroxyflavanone" EXACT [ChEBI:]
synonym: "Naringenin" EXACT [KEGG COMPOUND:]
synonym: "4',5,7-Trihydroxyflavanone" EXACT [KEGG COMPOUND:]
synonym: "NARINGENIN" EXACT [MSDchem:]
synonym: "C15H12O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTVWIRXFELQLPI-ZDUSSCGKBP" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK12140001 "LIPID MAPS instance"
xref: ChemIDplus:480-41-1 "CAS Registry Number"
xref: KEGG COMPOUND:480-41-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00509 "KEGG COMPOUND"
xref: MSDchem:NAR "MSDchem"
is_a: CHEBI:50202
relationship: is_enantiomer_of CHEBI:50201


[Term]
id: CHEBI:27566
name: 6-prenylnaringenin
alt_id: CHEBI:20756
alt_id: CHEBI:2234
relationship: has_functional_parent CHEBI:17846

[Term]
id: CHEBI:28927
name: sakuranetin
alt_id: CHEBI:544868
alt_id: CHEBI:8999
alt_id: CHEBI:584545
alt_id: CHEBI:545799
alt_id: CHEBI:608541
alt_id: CHEBI:25487
alt_id: CHEBI:583583
def: "A monomethoxyflavanone 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" EXACT [ChemIDplus:]
synonym: "4',5-dihydroxy-7-methoxyflavanone" EXACT [IUPHAR:]
synonym: "(S)-(-)-4',5-dihydroxy-7-methoxyflavanone" EXACT [ChemIDplus:]
synonym: "5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one" EXACT [IUPHAR:]
synonym: "Sakuranetin" EXACT [KEGG COMPOUND:]
synonym: "Naringenin 7-methyl ether" EXACT [KEGG COMPOUND:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJOJDHGQRNZXQQ-AWEZNQCLBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:92466 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK12140571 "LIPID MAPS instance"
xref: KEGG COMPOUND:2957-21-3 "CAS Registry Number"
xref: KEGG COMPOUND:C09833 "KEGG COMPOUND"
xref: ChemIDplus:2957-21-3 "CAS Registry Number"
is_a: CHEBI:38749
is_a: CHEBI:38738
relationship: has_functional_parent CHEBI:17846

[Term]
id: CHEBI:50207
name: sophoraflavanone B
alt_id: CHEBI:464628
def: "A trihydroxyflavanone that has formula C20H20O5." []
synonym: "(-)-(2S)-8-dimethylallylnaringenin" EXACT [IUBMB:]
synonym: "(S)-8-dimethylallylnaringenin" EXACT [ChEBI:]
synonym: "(-)-(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPEPZZAVFJPLNZ-SFHVURJKBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5611472 "Beilstein Registry Number"
is_a: CHEBI:38739
relationship: has_functional_parent CHEBI:17846


[Term]
id: CHEBI:50208
name: leachianone G
alt_id: CHEBI:581746
def: "A tetrahydroxyflavanone that has formula C20H20O6." []
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" EXACT [IUBMB:]
synonym: "(-)-(2S)-2'-hydroxy-8-dimethylallylnaringenin" EXACT [IUBMB:]
synonym: "C20H20O6" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBOYLFNGTSLAAZ-SFHVURJKBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:8514668 "Beilstein Registry Number"
xref: LIPID MAPS:LMPK12140490 "LIPID MAPS instance"
relationship: has_functional_parent CHEBI:17846
is_a: CHEBI:38742


[Term]
id: CHEBI:50209
name: sophoraflavanone G
alt_id: CHEBI:491228
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRYVAQQLDYTHCL-CMJOXMDJBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8594725 "Beilstein Registry Number"
is_a: CHEBI:38742
relationship: has_functional_parent CHEBI:17846

[Term]
id: CHEBI:50201
name: (R)-naringenin
alt_id: CHEBI:605673
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" EXACT [ChEBI:]
synonym: "C15H12O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)[C@H]1CC(=O)c2c(O)cc(O)cc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTVWIRXFELQLPI-CYBMUJFWBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:90700 "Beilstein Registry Number"
is_a: CHEBI:50202
relationship: is_enantiomer_of CHEBI:17846

[Term]
id: CHEBI:27552
name: 4'-methoxy-5,7-dihydroxyflavonone
alt_id: CHEBI:1733
alt_id: CHEBI:20258
is_a: CHEBI:38749
is_a: CHEBI:38738
relationship: has_functional_parent CHEBI:50202

[Term]
id: CHEBI:38742
name: tetrahydroxyflavanone
synonym: "tetrahydroxyflavanones" EXACT [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:38744
name: hexahydroxyflavanone
synonym: "hexahydroxyflavanones" EXACT [ChEBI:]
is_a: CHEBI:24697

[Term]
id: CHEBI:38745
name: pentahydroxyflavanone
synonym: "pentahydroxyflavanones" EXACT [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
alt_id: CHEBI:257738
def: "A monohydroxyflavanone that has formula C15H12O3." []
synonym: "2,3-dihydro-7-hydroxy-2-phenyl-4H-1-benzopyran-4-one" EXACT [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 [KEGG COMPOUND:]
synonym: "Oc1ccc2C(=O)CC(Oc2c1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWAJPHCXKPCPQZ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6515-36-2 "CAS Registry Number"
xref: LIPID MAPS:LMPK12140018 "LIPID MAPS instance"
xref: Beilstein:87355 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14290 "KEGG COMPOUND"
xref: ChemIDplus:6515-36-2 "CAS Registry Number"
is_a: CHEBI:38748

[Term]
id: CHEBI:34471
name: 6-hydroxyflavanone
alt_id: CHEBI:428120
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYHWPQUEOOBIOW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:87354 "Beilstein Registry Number"
xref: KEGG COMPOUND:4250-77-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14221 "KEGG COMPOUND"
is_a: CHEBI:38748

[Term]
id: CHEBI:34361
name: 4'-hydroxyflavanone
alt_id: CHEBI:218318
def: "A monohydroxyflavanone that has formula C15H12O3." []
synonym: "2,3-Dihydro-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLHVIYHWWQYJID-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6515-37-3 "CAS Registry Number"
xref: Beilstein:384424 "Beilstein Registry Number"
xref: ChemIDplus:6515-37-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14241 "KEGG COMPOUND"
is_a: CHEBI:38748

[Term]
id: CHEBI:41965
name: (2S)-4'-hydroxyflavanone
def: "A 4'-hydroxyflavanone that has formula C15H12O3." []
synonym: "2-(4-HYDROXY-PHENYL)-CHROMAN-4-ONE" EXACT [MSDchem:]
synonym: "(2S)-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H12O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccccc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLHVIYHWWQYJID-HNNXBMFYBB" EXACT InChIKey [ChEBI:]
xref: MSDchem:DFL "MSDchem"
xref: Beilstein:1288276 "Beilstein Registry Number"
is_a: CHEBI:34361

[Term]
id: CHEBI:38749
name: dihydroxyflavanone
synonym: "dihydroxyflavanones" EXACT [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:6501
alt_id: CHEBI:25065
def: "A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions." []
synonym: "4',7-Dihydroxyflavanone" EXACT [ChemIDplus:]
synonym: "(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one" EXACT [ChemIDplus:]
synonym: "7,4'-Dihydroxyflavanone" EXACT [KEGG COMPOUND:]
synonym: "Liquiritigenin" EXACT [KEGG COMPOUND:]
synonym: "C15H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FURUXTVZLHCCNA-AWEZNQCLBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3593780 "Beilstein Registry Number"
xref: ChemIDplus:578-86-9 "CAS Registry Number"
xref: ChEBI:LMPK12140061 "LIPID MAPS instance"
xref: KEGG COMPOUND:578-86-9 "CAS Registry Number"
xref: KEGG COMPOUND:C09762 "KEGG COMPOUND"
is_a: CHEBI:38749

[Term]
id: CHEBI:25240
name: methoxyflavanone
synonym: "methoxyflavanones" EXACT [ChEBI:]
is_a: CHEBI:28863

[Term]
id: CHEBI:38738
name: monomethoxyflavanone
synonym: "monomethoxyflavanones" EXACT [ChEBI:]
is_a: CHEBI:25240

[Term]
id: CHEBI:38743
name: dimethoxyflavanone
synonym: "dimethoxyflavanones" EXACT [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" EXACT [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" EXACT [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:26722
alt_id: CHEBI:9197
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" EXACT [ChEBI:]
synonym: "3-phenyl-2,3-dihydro-4H-chromen-4-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenylchroman-4-one" EXACT [ChEBI:]
synonym: "Isoflavanone" EXACT [KEGG COMPOUND:]
synonym: "C15H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(COc2ccccc12)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTRZOHKLISMNRD-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4737-27-3 "CAS Registry Number"
xref: Beilstein:1621056 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01927 "KEGG COMPOUND"
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: "kievitone hydrate" EXACT [UniProt:]
synonym: "C20H22O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QISUKJAAXYVLMA-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:62682-11-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02549 "KEGG COMPOUND"
is_a: CHEBI:38741

[Term]
id: CHEBI:16832
name: kievitone
alt_id: CHEBI:24984
alt_id: CHEBI:6135
alt_id: CHEBI:14493
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: "kievitone" EXACT [UniProt:]
synonym: "C20H20O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MERHMOCEIBOOMA-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:40105-60-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01590 "KEGG COMPOUND"
is_a: CHEBI:38741


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQCJOKYOIJVEFN-ZDUSSCGKBN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:66211-83-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00786 "KEGG COMPOUND"
xref: KEGG COMPOUND:66211-83-4 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "2,7-dihydroxy-3-(4-hydroxyphenyl)chroman-4-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YACUBWOKTPOMNW-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:8150959 "Beilstein Registry Number"
xref: SUBMITTER:C15567 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "2,5,7,4'-tetrahydroxyisoflavanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQOJAGBSKPHQOG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:8074688 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12631 "KEGG COMPOUND"
is_a: CHEBI:38741
relationship: is_conjugate_acid_of CHEBI:58636

[Term]
id: CHEBI:38763
name: chromanone
synonym: "chromanones" EXACT [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:27010
alt_id: CHEBI:27011
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" EXACT [ChemIDplus:]
synonym: "tocopherol" EXACT [ChEBI:]
synonym: "tocoferol" EXACT [ChEBI:]
synonym: "tocopherols" EXACT [ChEBI:]
synonym: "Methyltocols" EXACT [ChemIDplus:]
synonym: "tocoferoles" EXACT [ChEBI:]
xref: ChemIDplus:1406-66-2 "CAS Registry Number"
is_a: CHEBI:39437

[Term]
id: CHEBI:22470
name: alpha-tocopherol
synonym: "(+-)-alpha-tocopherol" EXACT [ChemIDplus:]
synonym: "2,5,7,8-tetramethyl-2-(4',8',12'-trimethyltridecyl)-6-chromanol" EXACT [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" EXACT [ChemIDplus:]
synonym: "C29H50O2" RELATED FORMULA [ChEBI:]
xref: Beilstein:8176170 "Beilstein Registry Number"
xref: ChemIDplus:10191-41-0 "CAS Registry Number"
is_a: CHEBI:27013

[Term]
id: CHEBI:18145
name: (+)-alpha-tocopherol
alt_id: CHEBI:103345
alt_id: CHEBI:10336
alt_id: CHEBI:46509
alt_id: CHEBI:12343
def: "An alpha-tocopherol that has formula C29H50O2." []
synonym: "(R,R,R)-alpha-tocopherol" EXACT [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" EXACT [ChemIDplus:]
synonym: "5,7,8-trimethyltocol" EXACT [ChemIDplus:]
synonym: "d-alpha-tocopherol" EXACT [ChemIDplus:]
synonym: "alpha-Tocopherol" EXACT [KEGG COMPOUND:]
synonym: "Vitamin E" EXACT [KEGG COMPOUND:]
synonym: "(2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVJHHUAWPYXKBD-IEOSBIPEBS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR02020001 "LIPID MAPS instance"
xref: DrugBank:DB00163 "DrugBank"
xref: Beilstein:94012 "Beilstein Registry Number"
xref: Beilstein:5300493 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR02020000 "LIPID MAPS instance"
xref: ChemIDplus:59-02-9 "CAS Registry Number"
xref: KEGG COMPOUND:59-02-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02477 "KEGG COMPOUND"
xref: MSDchem:VIV "MSDchem"
is_a: CHEBI:22470
relationship: is_enantiomer_of CHEBI:46430
relationship: has_role CHEBI:22586
relationship: has_role CHEBI:50733
relationship: has_role CHEBI:33229
relationship: has_role CHEBI:50855
relationship: has_role CHEBI:37700
relationship: has_role CHEBI:50249
relationship: has_role CHEBI:50846
relationship: has_role CHEBI:22587

[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" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVJHHUAWPYXKBD-SYZUXVNWBY" EXACT InChIKey [ChEBI:]
xref: MSDchem:VIT "MSDchem"
xref: DrugBank:DB00163 "DrugBank"
xref: Beilstein:6574814 "Beilstein Registry Number"
is_a: CHEBI:22470
relationship: is_enantiomer_of CHEBI:18145

[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" EXACT [ChemIDplus:]
synonym: "5,8-dimethyltocol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGVKWNUPNGFDFJ-DQCZWYHMBJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16698-35-4 "CAS Registry Number"
xref: Beilstein:93070 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14152 "KEGG COMPOUND"
xref: KEGG COMPOUND:148-03-8 "CAS Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZIFEOYASATJEH-VHFRWLAGBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:92691 "Beilstein Registry Number"
xref: ChemIDplus:119-13-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14151 "KEGG COMPOUND"
xref: KEGG COMPOUND:119-13-1 "CAS Registry Number"
is_a: CHEBI:27013

[Term]
id: CHEBI:18185
name: gamma-tocopherol
alt_id: CHEBI:24199
alt_id: CHEBI:10579
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" EXACT [ChemIDplus:]
synonym: "D-gamma-tocopherol" EXACT [ChemIDplus:]
synonym: "7,8-dimethyltocol" EXACT [ChEBI:]
synonym: "gamma-tocopherol" EXACT [ChEBI:]
synonym: "gamma-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)CCc2cc(O)c(C)c(C)c2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUEDXNHFTDJVIY-DQCZWYHMBO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:54-28-4 "CAS Registry Number"
xref: Beilstein:93072 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02483 "KEGG COMPOUND"
is_a: CHEBI:27013

[Term]
id: CHEBI:33234
name: vitamin E
relationship: has_role CHEBI:24020
relationship: has_part CHEBI:27013
is_a: CHEBI:23229

[Term]
id: CHEBI:33235
name: tocotrienol
synonym: "tocotrienols" EXACT [ChEBI:]
synonym: "tocotrienol" EXACT [ChemIDplus:]
xref: ChemIDplus:6829-55-6 "CAS Registry Number"
is_a: CHEBI:39437

[Term]
id: CHEBI:33270
name: alpha-tocotrienol
alt_id: CHEBI:298356
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZFHLOLGZPDCHJ-XZXLULOTBD" EXACT InChIKey [ChEBI:]
xref: Beilstein:45723 "Beilstein Registry Number"
xref: Beilstein:5484296 "Beilstein Registry Number"
xref: ChemIDplus:1721-51-3 "CAS Registry Number"
is_a: CHEBI:33235

[Term]
id: CHEBI:33275
name: beta-tocotrienol
def: "A tocotrienol that has formula C28H42O2." []
synonym: "epsilon-tocopherol" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGYKUFVNYVMTAM-WAZJVIJMBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:43513 "Beilstein Registry Number"
xref: ChemIDplus:490-23-3 "CAS Registry Number"
is_a: CHEBI:33235

[Term]
id: CHEBI:33276
name: delta-tocotrienol
alt_id: CHEBI:298403
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODADKLYLWWCHNB-LDYBVBFYBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25612-59-3 "CAS Registry Number"
xref: Beilstein:5449575 "Beilstein Registry Number"
is_a: CHEBI:33235

[Term]
id: CHEBI:33277
name: gamma-tocotrienol
alt_id: CHEBI:297742
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTXNTMVVOOBZCV-WAZJVIJMBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:43525 "Beilstein Registry Number"
xref: Beilstein:5483919 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSTGHGHPTQPFAP-JMFFIKRNBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:8727601 "Beilstein Registry Number"
is_a: CHEBI:33235

[Term]
id: CHEBI:27017
name: desmethyl tocotrienol
alt_id: CHEBI:298385
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" EXACT [ChEBI:]
synonym: "C26H38O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)=CCC\\C(C)=C\\CC\\C(C)=C\\CC[C@]1(C)CCc2cc(O)ccc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJJVAFUKOBZPCB-HQLRYZJNBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:8729806 "Beilstein Registry Number"
is_a: CHEBI:33235

[Term]
id: CHEBI:38444
name: 2-benzopyran
synonym: "2-benzopyrans" EXACT [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
relationship: has_functional_parent CHEBI:38759

[Term]
id: CHEBI:38760
name: mellein
is_a: CHEBI:38762
relationship: has_functional_parent CHEBI:38759

[Term]
id: CHEBI:16252
name: 6-methoxymellein
alt_id: CHEBI:582921
alt_id: CHEBI:2212
alt_id: CHEBI:20740
alt_id: CHEBI:542859
alt_id: CHEBI:12223
synonym: "2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one" EXACT [ChemIDplus:]
synonym: "6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" EXACT [ChemIDplus:]
synonym: "8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Mhmd-isocoumarin" EXACT [ChemIDplus:]
synonym: "6-Methoxymellein" EXACT [KEGG COMPOUND:]
synonym: "6-methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin" EXACT [ChEBI:]
synonym: "C11H12O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(C)Cc2cc(OC)cc(O)c2C(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIFNAMVERSBWPS-ZCFIWIBFBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6803-02-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02381 "KEGG COMPOUND"
xref: KEGG COMPOUND:13410-15-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38760

[Term]
id: CHEBI:16368
name: 6-hydroxymellein
alt_id: CHEBI:12218
alt_id: CHEBI:2199
alt_id: CHEBI:20730
synonym: "(R)-3,4-dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one" EXACT [ChemIDplus:]
synonym: "6,8-Dihydroxy-3-methyl-3,4-dihydroisocoumarin" EXACT [ChemIDplus:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHLPMLVSBRRUGA-RXMQYKEDBG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02379 "KEGG COMPOUND"
xref: ChemIDplus:70901-60-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38760

[Term]
id: CHEBI:48709
name: 8-hydroxy-3,4,5-trimethyl-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid
alt_id: CHEBI:562233
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQIUKKVOEOPUDV-WYUMXYHSCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:240384 "Beilstein Registry Number"
is_a: CHEBI:38761

[Term]
id: CHEBI:48708
name: citrinin
synonym: "citrinine" EXACT [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:]
xref: Beilstein:88599 "Beilstein Registry Number"
is_a: CHEBI:48709

[Term]
id: CHEBI:48707
name: (-)-citrinin
alt_id: CHEBI:602181
alt_id: CHEBI:566684
def: "A citrinin that has formula C13H14O5." []
synonym: "(3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "(3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid" EXACT [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: "C13H14O5" RELATED FORMULA [ChEBI:]
synonym: "C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQIUKKVOEOPUDV-LWJWCBDADS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:518-75-2 "CAS Registry Number"
xref: Beilstein:5282243 "Beilstein Registry Number"
xref: Beilstein:88597 "Beilstein Registry Number"
is_a: CHEBI:48708
relationship: is_enantiomer_of CHEBI:48712

[Term]
id: CHEBI:48712
name: (+)-citrinin
alt_id: CHEBI:545689
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQIUKKVOEOPUDV-UUCYCZFVDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:88598 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:112245-94-0 "CAS Registry Number"
is_a: CHEBI:48708
relationship: is_enantiomer_of CHEBI:48707

[Term]
id: CHEBI:38762
name: isochromanes
is_a: CHEBI:38444

[Term]
id: CHEBI:33225
name: isochromane
def: "An isochromane that has formula C9H10O." []
synonym: "3,4-dihydro-1H-isochromene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isochroman" EXACT [NIST Chemistry WebBook:]
synonym: "isochromane" EXACT [ChemIDplus:]
synonym: "3,4-dihydro-1H-2-benzopyran" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2CO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEBMCVBCEDMUOF-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:116154 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:493-05-0 "CAS Registry Number"
xref: ChemIDplus:493-05-0 "CAS Registry Number"
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

[Term]
id: CHEBI:24923
name: isoquinolinol
synonym: "isoquinolinols" EXACT [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: "1,3-Dimethyl-6,8-isoquinolinediol" EXACT [KEGG COMPOUND:]
synonym: "6,8-dihydroxy-1,3-dimethylisoquinoline" EXACT [ChEBI:]
synonym: "C11H11NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2cc(O)cc(O)c2c(C)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFCOBHKSUZDTLE-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12345 "KEGG COMPOUND"
xref: Beilstein:1454129 "Beilstein Registry Number"
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:126905
alt_id: CHEBI:364
alt_id: CHEBI:363
def: "A benzyltetrahydroisoquinoline that has formula C16H17N." []
synonym: "1,2,3,4-Tetrahydro-1-(phenylmethyl)isoquinoline" EXACT [ChemIDplus:]
synonym: "rac-(1R)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "1BnTIQ" EXACT [ChemIDplus:]
synonym: "(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [UniProt:]
synonym: "(R,S)-Tetrahydrobenzylisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "(RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "C16H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1Cc2ccccc2C(Cc2ccccc2)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YRYCIFUZSUMAAY-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19716-56-4 "CAS Registry Number"
xref: KEGG COMPOUND:C05201 "KEGG COMPOUND"
is_a: CHEBI:26901

[Term]
id: CHEBI:15979
name: 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
alt_id: CHEBI:7304
alt_id: CHEBI:7305
alt_id: CHEBI:12604
alt_id: CHEBI:21748
def: "A benzyltetrahydroisoquinoline that has formula C17H19N." []
synonym: "1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "N-methyl-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [ChEBI:]
synonym: "N-Methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "N-Methyl-(R,S)-tetrahydrobenzylisoquinoline" EXACT [KEGG COMPOUND:]
synonym: "N-methyl-(RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline" EXACT [UniProt:]
synonym: "C17H19N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCc2ccccc2C1Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKRKVLLLTIHDEF-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:84966 "Beilstein Registry Number"
xref: Beilstein:178433 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05314 "KEGG COMPOUND"

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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKRKVLLLTIHDEF-QGZVFWFLBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8038100 "Beilstein Registry Number"
is_a: CHEBI:15979
relationship: is_enantiomer_of CHEBI:48352

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKRKVLLLTIHDEF-KRWDZBQOBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8038099 "Beilstein Registry Number"
is_a: CHEBI:15979
relationship: is_enantiomer_of CHEBI:48351

[Term]
id: CHEBI:39484
name: (S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
alt_id: CHEBI:442476
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 [MSDchem:]
synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" RELATED [ChEBI:]
synonym: "(3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE" EXACT [MSDchem:]
synonym: "C20H22FN3O2" RELATED FORMULA [MSDchem:]
synonym: "N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEVYDSSAPNIURZ-PRAWBJLQDF" EXACT InChIKey [ChEBI:]
xref: MSDchem:008 "MSDchem"
is_a: CHEBI:24922

[Term]
id: CHEBI:43561
name: N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide
alt_id: CHEBI:343485
def: "An isoquinoline that has formula C12H15N3O2S." []
synonym: "N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide" EXACT [ChemIDplus:]
synonym: "N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE" EXACT [MSDchem:]
synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:]
synonym: "CNCCNS(=O)(=O)c1cccc2cnccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJWUXKNZVMEPPH-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:IQS "MSDchem"
xref: ChemIDplus:84478-11-5 "CAS Registry Number"
xref: Beilstein:6337250 "Beilstein Registry Number"
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-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE" EXACT [MSDchem:]
synonym: "N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H15N3O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CNCCNS(=O)(=O)c1cccc2cnccc12)=Cc1ccc(Br)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKZXNDJNWUTGDK-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:IQB "MSDchem"
is_a: CHEBI:24922
is_a: CHEBI:35358

[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:305171
alt_id: CHEBI:41924
def: "An isoquinoline that has formula C10H11NO." []
synonym: "5-methyl-3,4-dihydroisoquinolin-1(2H)-one" EXACT [ChEBI:]
synonym: "3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE" EXACT [MSDchem:]
synonym: "C10H11NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2C(=O)NCCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLLZPXDJYADIEU-WXRBYKJCCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8200799 "Beilstein Registry Number"
xref: MSDchem:DHQ "MSDchem"
is_a: CHEBI:24922

[Term]
id: CHEBI:8713
name: quinapril
alt_id: CHEBI:554141
def: "An isoquinoline that has formula C25H30N2O5." []
synonym: "quinapril" RELATED INN [ChemIDplus:]
synonym: "Quinaprilum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JSDRRTOADPPCHY-YHZYPMOJDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:85441-61-8 "CAS Registry Number"
xref: KEGG DRUG:D03752 "KEGG DRUG"
xref: KEGG COMPOUND:C07398 "KEGG COMPOUND"
xref: DrugBank:DB00881 "DrugBank"
xref: ChemIDplus:85441-61-8 "CAS Registry Number"
relationship: has_role CHEBI:35457
is_a: CHEBI:24922

[Term]
id: CHEBI:34665
name: debrisoquin
alt_id: CHEBI:382577
def: "An isoquinoline that has formula C10H13N3." []
synonym: "3,4-dihydroisoquinoline-2(1H)-carboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "debrisoquine" EXACT INN [ChEBI:]
synonym: "debrisoquinum" EXACT INN [ChEBI:]
synonym: "Debrisochinum" EXACT [ChemIDplus:]
synonym: "debrisoquina" EXACT INN [ChEBI:]
synonym: "Debrisoquin" EXACT [KEGG COMPOUND:]
synonym: "debrisoquine" EXACT INN [ChEBI:]
synonym: "Isocaramidine" EXACT [DrugBank:]
synonym: "C10H13N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)N1CCc2ccccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/f/h11H,12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWPGJSVJDAJRLW-HPXYYLAHCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1427619 "Beilstein Registry Number"
xref: Patent:BE629007 "Patent"
xref: DrugBank:DB04840 "DrugBank"
xref: KEGG COMPOUND:C13650 "KEGG COMPOUND"
xref: Patent:US3157573 "Patent"
xref: ChemIDplus:1131-64-2 "CAS Registry Number"
is_a: CHEBI:24922
is_a: CHEBI:35359
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:37962

[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" EXACT [NIST Chemistry WebBook:]
synonym: "D,L-nomifensine" EXACT [ChEBI:]
synonym: "Nomiphensine" EXACT [NIST Chemistry WebBook:]
synonym: "Nomifenison" EXACT [NIST Chemistry WebBook:]
synonym: "R/S-nomifensine" EXACT [ChEBI:]
synonym: "(+-)-Nomifensine" EXACT [ChemIDplus:]
synonym: "nomifensine" RELATED INN [ChemIDplus:]
synonym: "nomifensinum" EXACT INN [ChemIDplus:]
synonym: "2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine" EXACT [ChEBI:]
synonym: "nomifensina" EXACT INN [ChemIDplus:]
synonym: "Nomifensine" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-Nomifensin" EXACT [ChemIDplus:]
synonym: "2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline" EXACT [ChemIDplus:]
synonym: "C16H18N2" RELATED FORMULA [ChEBI:]
synonym: "CN1CC(c2ccccc2)c2cccc(N)c2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXPANQJNYNUNES-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1502708 "PubMed citation"
xref: ChemIDplus:24526-64-5 "CAS Registry Number"
xref: DrugBank:DB04821 "DrugBank"
xref: NIST Chemistry WebBook:24526-64-5 "CAS Registry Number"
xref: Beilstein:484561 "Beilstein Registry Number"
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" EXACT [ChEMBL:]
synonym: "nomifensine (S)" EXACT [ChEBI:]
synonym: "(-)-Nomiphensine" EXACT [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" EXACT [ChEBI:]
synonym: "(-)-Nomifensine" EXACT [ChemIDplus:]
synonym: "C16H18N2" RELATED FORMULA [ChEBI:]
synonym: "CN1C[C@@H](c2ccccc2)c2cccc(N)c2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXPANQJNYNUNES-AWEZNQCLBL" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1502708 "PubMed citation"
xref: ChemIDplus:89664-18-6 "CAS Registry Number"
xref: Beilstein:3593188 "Beilstein Registry Number"
is_a: CHEBI:116225
relationship: is_enantiomer_of CHEBI:521391

[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" EXACT [ChemIDplus:]
synonym: "(4R)-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-Nomiphensine" EXACT [ChemIDplus:]
synonym: "(+)-Nomifensine" EXACT [ChemIDplus:]
synonym: "C16H18N2" RELATED FORMULA [ChEBI:]
synonym: "CN1C[C@H](c2ccccc2)c2cccc(N)c2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXPANQJNYNUNES-CQSZACIVBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89664-20-0 "CAS Registry Number"
xref: CiteXplore:1502708 "PubMed citation"
xref: Beilstein:3593187 "Beilstein Registry Number"
is_a: CHEBI:116225
relationship: is_enantiomer_of CHEBI:180847

[Term]
id: CHEBI:55371
name: isoquinolinone
def: "An isoquinoline containing one or more oxo groups." []
synonym: "isoquinolinones" EXACT [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" EXACT [ChEBI:]
synonym: "1(2H)-Isoquinolinone" EXACT [KEGG COMPOUND:]
synonym: "Isoquinolin-1(2H)-one" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]ccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDBNYAPERZTOOF-KZFATGLACA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:491-30-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06324 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFPUBEDBBOGGIQ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61563-24-4 "CAS Registry Number"
xref: Beilstein:1567923 "Beilstein Registry Number"
xref: MSDchem:SKA "MSDchem"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11Cl2N/c1-13-5-4-7-2-3-9(11)10(12)8(7)6-13/h2-3H,4-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKQGPXVHWWVFPA-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24922
is_a: CHEBI:36683

[Term]
id: CHEBI:26373
name: pteridines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:23792
name: dihydroxypteridine
synonym: "dihydroxypteridines" EXACT [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" EXACT [IUBMB:]
synonym: "2,4-Dihydroxypteridine" EXACT [KEGG COMPOUND:]
synonym: "Lumazine" EXACT [KEGG COMPOUND:]
synonym: "2,4-dihydroxypteridine" EXACT [UniProt:]
synonym: "C6H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)c2nccnc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/f/h11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYEUUXMDVNYCAM-WYCIUFAECS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03212 "KEGG COMPOUND"
xref: KEGG COMPOUND:487-21-8 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21,23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYGDOCVXLOFAEN-OHSFPJMMDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05995 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16489
is_a: CHEBI:26373

[Term]
id: CHEBI:20772
name: dihydroxypterin
synonym: "dihydroxypterins" EXACT [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:19453
alt_id: CHEBI:11508
alt_id: CHEBI:1000
def: "A dihydroxypteridine that has formula C6H5N5O2." []
synonym: "2-aminopteridine-4,7-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4,7-dihydroxypteridine" EXACT [UniProt:]
synonym: "Isoxanthopterin" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-4,7-dihydroxypteridine" EXACT [KEGG COMPOUND:]
synonym: "C6H5N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2ncc(O)nc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)/f/h12-13H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLKCOBIIZKYKFN-BTGWMHDDCB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:529-69-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03975 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "pteridoxamine" EXACT [ChemIDplus:]
synonym: "C6H5N5O" RELATED FORMULA [ChEBI:]
xref: ChEBI:C00715 "KEGG COMPOUND"
xref: ChemIDplus:2236-60-4 "CAS Registry Number"
is_a: CHEBI:26375

[Term]
id: CHEBI:18265
name: 2-aminopteridin-4-ol
alt_id: CHEBI:114967
alt_id: CHEBI:11513
def: "A pterin that has formula C6H5N5O." []
synonym: "2-aminopteridin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-amino-4-hydroxypteridine" EXACT [UniProt:]
synonym: "C6H5N5O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(O)c2nccnc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h12H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNXQXTQTPAJEJL-GVINCRARCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:910525 "Beilstein Registry Number"
xref: ChemIDplus:2236-60-4 "CAS Registry Number"
is_a: CHEBI:26374
relationship: is_tautomer_of CHEBI:44992
relationship: is_tautomer_of CHEBI:37105

[Term]
id: CHEBI:44992
name: 2-aminopteridin-4(3H)-one
alt_id: CHEBI:8627
alt_id: CHEBI:44990
def: "A pterin that has formula C6H5N5O." []
synonym: "2-amino-4(3H)-pteridinone" EXACT [ChemIDplus:]
synonym: "2-Amino-4-oxopteridine" EXACT [KEGG COMPOUND:]
synonym: "Pterin" EXACT [KEGG COMPOUND:]
synonym: "2-aminopteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "PTERINE" EXACT [MSDchem:]
synonym: "C6H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2nccnc2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h11H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNXQXTQTPAJEJL-KVPWAFIMCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00715 "KEGG COMPOUND"
xref: ChemIDplus:2236-60-4 "CAS Registry Number"
xref: Beilstein:150294 "Beilstein Registry Number"
xref: KEGG COMPOUND:2236-60-4 "CAS Registry Number"
xref: MSDchem:PE0 "MSDchem"
is_a: CHEBI:26374
relationship: is_tautomer_of CHEBI:18265
relationship: is_tautomer_of CHEBI:37105

[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" EXACT [ChemIDplus:]
synonym: "2-amino-1H-pteridin-4-one" EXACT [ChemIDplus:]
synonym: "C6H5N5O" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(=O)c2nccnc2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)/f/h10H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNXQXTQTPAJEJL-HYFQGNCWCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:976851 "Beilstein Registry Number"
xref: ChemIDplus:2236-60-4 "CAS Registry Number"
is_a: CHEBI:26374
relationship: is_tautomer_of CHEBI:44992
relationship: is_tautomer_of CHEBI:18265

[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" EXACT [ChEBI:]
is_a: CHEBI:37445

[Term]
id: CHEBI:15634
name: 10-formyldihydrofolic acid
alt_id: CHEBI:697
alt_id: CHEBI:19107
alt_id: CHEBI:11303
def: "A dihydrofolate that has formula C20H21N7O7." []
synonym: "N-(10-formyl-7,8-dihydropteroyl)-L-glutamate" EXACT [ChEBI:]
synonym: "10-formyl-7,8-dihydrofolate" EXACT [ChEBI:]
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: "10-Formyldihydrofolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,26,29,33H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXFQDXABPXWSTK-CJLNDIDDDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:70909 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03204 "KEGG COMPOUND"
xref: ChemIDplus:28459-40-7 "CAS Registry Number"

is_a: CHEBI:23743

[Term]
id: CHEBI:15633
name: dihydrofolic acid
alt_id: CHEBI:20768
alt_id: CHEBI:14150
alt_id: CHEBI:4564
alt_id: CHEBI:12245
def: "A dihydrofolate that has formula C19H21N7O6." []
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" EXACT [ChEBI:]
synonym: "Dihydrofolate" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dihydrofolic acid" EXACT [KEGG COMPOUND:]
synonym: "Dihydrofolic acid" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dihydrofolate" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,26-27,31H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZRNSSUDZOLUSN-WEMJVFLIDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:4033-27-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00415 "KEGG COMPOUND"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,26-27,31H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSTNYGQPCMXVAQ-VPQZMTHNDL" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00101 "KEGG COMPOUND"
xref: Beilstein:101189 "Beilstein Registry Number"
xref: ChemIDplus:135-16-0 "CAS Registry Number"
is_a: CHEBI:26907

[Term]
id: CHEBI:15635
name: (6S)-5,6,7,8-tetrahydrofolic acid
alt_id: CHEBI:18606
alt_id: CHEBI:9482
alt_id: CHEBI:15220
alt_id: CHEBI:12075
alt_id: CHEBI:10931
alt_id: CHEBI:46069
def: "A 5,6,7,8-tetrahydrofolic acid that has formula C19H23N7O6." []
synonym: "N-(5,6,7,8-tetrahydropteroyl)-L-glutamic acid" EXACT [ChEBI:]
synonym: "(6S)-H4folate" EXACT [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" EXACT [ChEBI:]
synonym: "(6S)-5,6,7,8-tetrahydrofolate" EXACT [ChEBI:]
synonym: "(6S)-tetrahydrofolate" EXACT [ChEBI:]
synonym: "Tetrahydrofolate" EXACT [KEGG COMPOUND:]
synonym: "Tetrahydrofolic acid" EXACT [KEGG COMPOUND:]
synonym: "(6S)-Tetrahydrofolate" EXACT [KEGG COMPOUND:]
synonym: "(6S)-Tetrahydrofolic acid" EXACT [KEGG COMPOUND:]
synonym: "(6S)-THFA" EXACT [KEGG COMPOUND:]
synonym: "5,6,7,8-Tetrahydrofolate" EXACT [KEGG COMPOUND:]
synonym: "THF" RELATED [KEGG COMPOUND:]
synonym: "(6S)-5,6,7,8-TETRAHYDROFOLATE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,26-27,31H,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSTNYGQPCMXVAQ-GQEVCODWDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:135-16-0 "CAS Registry Number"
xref: Beilstein:101190 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00101 "KEGG COMPOUND"
xref: KEGG COMPOUND:135-16-0 "CAS Registry Number"
xref: MSDchem:THG "MSDchem"
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25345

[Term]
id: CHEBI:25297
name: methylenetetrahydrofolate
synonym: "methylenetetrahydrofolate" EXACT [ChEBI:]
synonym: "methylenetetrahydrofolates" EXACT [ChEBI:]
is_a: CHEBI:26907

[Term]
id: CHEBI:20502
name: 5,10-methylenetetrahydrofolic acid
def: "A methylenetetrahydrofolate 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23,25,28,32H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-RIOXXCIKDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:72305 "Beilstein Registry Number"
is_a: CHEBI:25297
relationship: is_conjugate_acid_of CHEBI:12071

[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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "5,10-Methylene-THF" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23,25,28,32H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-FQAOJTBBDH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00143 "KEGG COMPOUND"
xref: ChemIDplus:3432-99-3 "CAS Registry Number"
xref: KEGG COMPOUND:3432-99-3 "CAS Registry Number"
xref: Beilstein:5467239 "Beilstein Registry Number"
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
synonym: "5,10-methenyltetrahydropteroylglutamate" EXACT [ChemIDplus:]
synonym: "(6R)-5,10-CH(+)-H4folate" EXACT [JCBN:]
synonym: "Anhydroleucovorin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H22N7O6/h22-23,25,28,32H,21H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEANFMOQMXYMCT-LBNQZPDADK" EXACT InChIKey [ChEBI:]
xref: Beilstein:6184059 "Beilstein Registry Number"
xref: ChemIDplus:7444-29-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00445 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:1989


[Term]
id: CHEBI:12071
name: 5,10-methylenetetrahydrofolate(2-)
def: "A methylenetetrahydrofolate that has formula C20H21N7O6." []
synonym: "N(5),N(10)-methylenetetrahydrofolate" EXACT [UniProt:]
synonym: "5,10-methylenetetrahydrofolate" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H21N7O6/h22-23,25H,21H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-XPJBYDHYDG" EXACT 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" EXACT [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" EXACT [ChEBI:]
synonym: "(6R)-5,10-methylenetetrahydrofolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H21N7O6/h22-23,25H,21H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYNUQALWYRSVHF-MRWWNBCTDS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5468618 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:1989
is_a: CHEBI:12071

[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: "A formyltetrahydrofolic acid that has formula C20H23N7O7." []
synonym: "N-(5-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" EXACT [ChEBI:]
synonym: "[(6S)-5-formyl-5,6,7,8-tetrahydropteroyl]glutamate" EXACT [ChEBI:]
synonym: "(6S)-5-HCO-H4folate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "5-Formyltetrahydrofolate" EXACT [KEGG COMPOUND:]
synonym: "L(-)-5-Formyl-5,6,7,8-tetrahydrofolic acid" EXACT [KEGG COMPOUND:]
synonym: "(6S)-5-formyltetrahydrofolate" EXACT [ChEBI:]
synonym: "folinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-24,26,29,33H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVIAGPKUTFNRDU-GKRCYJNADF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:58-05-9 "CAS Registry Number"
xref: KEGG COMPOUND:C03479 "KEGG COMPOUND"
is_a: CHEBI:24099

[Term]
id: CHEBI:15637
name: 10-formyltetrahydrofolic acid
alt_id: CHEBI:698
alt_id: CHEBI:11304
alt_id: CHEBI:19108
alt_id: CHEBI:19109
def: "A formyltetrahydrofolic acid that has formula C20H23N7O7." []
synonym: "10-formyltetrahydropteroylglutamic acid" EXACT [ChemIDplus:]
synonym: "(6S)-10-HCO-H4folate" EXACT [JCBN:]
synonym: "N-(10-formyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid" EXACT [ChEBI:]
synonym: "10-FTHF" EXACT [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-Formyltetrahydrofolate" EXACT [KEGG COMPOUND:]
synonym: "10-Formyl-THF" EXACT [KEGG COMPOUND:]
synonym: "10-formyltetrahydrofolic acid" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22,24,26,29,33H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUFGTPPARQZWDO-IQNLQYFBDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:101559 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00234 "KEGG COMPOUND"
xref: ChemIDplus:2800-34-2 "CAS Registry Number"
is_a: CHEBI:24099


[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:18603
alt_id: CHEBI:12126
alt_id: CHEBI:2056
def: "A formimidoyltetrahydrofolic acid that has formula C20H24N8O6." []
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" EXACT [ChEBI:]
synonym: "[(6S)-5-formimidoyl-5,6,7,8-tetrahydropteroyl]glutamate" EXACT [ChEBI:]
synonym: "(6R)-5-formiminotetrahydrofolate" EXACT [ChEBI:]
synonym: "5-formiminotetrahydrofolate" EXACT [ChEBI:]
synonym: "5-Formimidoyltetrahydrofolate" EXACT [KEGG COMPOUND:]
synonym: "5-Formiminotetrahydrofolate" EXACT [KEGG COMPOUND:]
synonym: "C20H24N8O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=N)c2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24-25,27,29,33H,22H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCWUVLPMLLBDCU-PGKQHIGBDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00664 "KEGG COMPOUND"
is_a: CHEBI:24085

[Term]
id: CHEBI:15641
name: 5-methyltetrahydrofolic acid
alt_id: CHEBI:12146
alt_id: CHEBI:2097
def: "A tetrahydrofolate that has formula C20H25N7O6." []
synonym: "[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate" EXACT [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" EXACT [ChEBI:]
synonym: "5-Methyltetrahydrofolate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-24,26,28,32H,21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNOVTXRBGFNYRX-ZEMKMLQHDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:134-35-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00440 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "tetrahydropteridines" EXACT [ChEBI:]
synonym: "a 5,6,7,8-tetrahydropteridine" EXACT [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:20757
alt_id: CHEBI:12235
alt_id: CHEBI:12236
alt_id: CHEBI:12234
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" EXACT [ChEBI:]
synonym: "6-(1,2-dioxopropyl)-5,6,7,8-tetrahydropterin" EXACT [ChEBI:]
synonym: "6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:]
synonym: "6-Pyruvoyl-5,6,7,8-tetrahydropterin" EXACT [KEGG COMPOUND:]
synonym: "6-Pyruvoyltetrahydropterin" EXACT [KEGG COMPOUND:]
synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)C(=O)C1CNc2nc(N)[nH]c(=O)c2N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBJZXBUVECZHCE-JFOIYUNLCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89687-39-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03684 "KEGG COMPOUND"
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:18604
alt_id: CHEBI:10926
alt_id: CHEBI:254
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 [ChEBI:]
synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [UniProt:]
synonym: "(6R)-6-(L-erythro-1,2-Dihydroxypropyl)-5,6,7,8-tetrahydro-4a-hydroxypterin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJKIEFUPAPPGBC-MLSDVSKEDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06486 "KEGG COMPOUND"
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: "BH4" EXACT [ChemIDplus:]
synonym: "BH4" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Tetrahydrobiopterin" EXACT [KEGG COMPOUND:]
synonym: "5,6,7,8-TETRAHYDROBIOPTERIN" EXACT [MSDchem:]
synonym: "C9H15N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNKQXYHWGSIFBK-JFOIYUNLCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:544742 "Beilstein Registry Number"
xref: ChemIDplus:17528-72-2 "CAS Registry Number"
xref: KEGG COMPOUND:17528-72-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00272 "KEGG COMPOUND"
xref: MSDchem:H4B "MSDchem"
is_a: CHEBI:30436
is_a: CHEBI:22881
relationship: has_role CHEBI:26348
relationship: has_role CHEBI:23354

[Term]
id: CHEBI:15374
name: 4a-hydroxytetrahydrobiopterin
alt_id: CHEBI:10740
alt_id: CHEBI:12053
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJKIEFUPAPPGBC-XGEAKUCACU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:70110-58-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15372

[Term]
id: CHEBI:52447
name: tetrahydrodictyopterin
def: "A 5,6,7,8-tetrahydrobiopterin that has formula C9H15N5O3." []
synonym: "DH4" EXACT [SUBMITTER:]
synonym: "D-threo-tetrahydrobiopterin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNKQXYHWGSIFBK-IYQWNEQXDW" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:26348
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" EXACT [ChemIDplus:]
synonym: "6-1'-Oxo-2'-hydroxypropyl tetrahydropterin" EXACT [ChemIDplus:]
synonym: "2-amino-6-lactoyl-5,6,7,8-tetrahydropteridin-4(3H)-one" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKCYZTKHPLJZDR-JFOIYUNLCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33405-80-0 "CAS Registry Number"
xref: KEGG COMPOUND:C04244 "KEGG COMPOUND"
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" EXACT [IUBMB:]
synonym: "2-amino-6-(2-hydroxypropanoyl)-7,8-dihydropteridin-4(3H)-one" EXACT [ChEBI:]
synonym: "2-amino-6-lactoyl-7,8-dihydropteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sepiapterin" EXACT [KEGG COMPOUND:]
synonym: "sepiapterin" EXACT [UniProt:]
synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPVOXUSPXFPWBN-JFOIYUNLCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:17094-01-8 "CAS Registry Number"
xref: KEGG COMPOUND:C00835 "KEGG COMPOUND"
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" EXACT [MSDchem:]
synonym: "2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "PTERIC ACID" EXACT [MSDchem:]
synonym: "C14H13N6O3" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H13N6O3/h19,21-22H,15H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOAQINSXLLMRCV-SWONYDHNCU" EXACT InChIKey [ChEBI:]
xref: MSDchem:APT "MSDchem"
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:30567
alt_id: CHEBI:19454
alt_id: CHEBI:11510
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" EXACT [KEGG COMPOUND:]
synonym: "Dihydroneopterin" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dihydroneopterin" EXACT [ChemIDplus:]
synonym: "7,8-dihydroneopterin" EXACT [UniProt:]
synonym: "2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE" EXACT [MSDchem:]
synonym: "C9H13N5O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQIFAMYNGGOTFB-GNMQIGCEDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2291612 "Beilstein Registry Number"
xref: Beilstein:7096689 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04874 "KEGG COMPOUND"
xref: ChemIDplus:1218-98-0 "CAS Registry Number"
xref: Beilstein:8572370 "Beilstein Registry Number"
xref: MSDchem:NPR "MSDchem"
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:38797
name: dihydropterin
synonym: "dihydropterins" EXACT [ChEBI:]
is_a: CHEBI:26375

[Term]
id: CHEBI:17083
name: 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol
alt_id: CHEBI:1003
alt_id: CHEBI:11511
alt_id: CHEBI:19456
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" EXACT [KEGG COMPOUND:]
synonym: "2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine" EXACT [UniProt:]
synonym: "C7H9N5O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc(O)c2N=C(CO)CNc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9,14H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQQNNQTXUGLUEV-ASKVWZBHCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01300 "KEGG COMPOUND"
is_a: CHEBI:38797

[Term]
id: CHEBI:15643
name: (6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin
alt_id: CHEBI:255
alt_id: CHEBI:10927
alt_id: CHEBI:18605
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 [KEGG COMPOUND:]
synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [UniProt:]
synonym: "(6R)-6-(L-erythro-1,2-dihydroxypropyl)-7,8-dihydro-6H-pterin" EXACT [ChEBI:]
synonym: "C9H12N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CNC2=NC(N)=NC(=O)C2=N1)[C@H](O)[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHQJVZLJDXWFFX-OSOLBUGODU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06487 "KEGG COMPOUND"
is_a: CHEBI:38797

[Term]
id: CHEBI:15375
name: 7,8-dihydrobiopterin
alt_id: CHEBI:14144
alt_id: CHEBI:12244
alt_id: CHEBI:20767
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEMXZDUTFRTWPE-BFVGVXRQDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02953 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "q-dihydrobiopterin" EXACT [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" EXACT [UniProt:]
synonym: "quinoid-dihydrobiopterin" EXACT [ChEBI:]
synonym: "6,7-Dihydrobiopterin" EXACT [KEGG COMPOUND:]
synonym: "Quinoid-dihydrobiopterin" EXACT [KEGG COMPOUND:]
synonym: "C9H13N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHQJVZLJDXWFFX-XGEAKUCACG" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00268 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C9H9N5O3" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11,14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAIMTWRHMGIREN-JFOIYUNLCM" EXACT 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:3107
alt_id: CHEBI:22880
def: "A biopterin that has formula C9H11N5O3." []
synonym: "2-amino-6-(1,2-dihydroxypropyl)pteridin-4(3H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "biopterin" EXACT [UniProt:]
synonym: "Biopterin" EXACT [KEGG COMPOUND:]
synonym: "2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" EXACT [KEGG COMPOUND:]
synonym: "2-amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone" EXACT [ChEBI:]
synonym: "C9H11N5O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(O)c1cnc2nc(N)[nH]c(=O)c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHQIJBMDNUYRAM-HNHMDCDKCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06313 "KEGG COMPOUND"
is_a: CHEBI:22881
relationship: has_role CHEBI:23354

[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" EXACT [KEGG COMPOUND:]
synonym: "5,6,7,8-Tetrahydropteridine" EXACT [KEGG COMPOUND:]
synonym: "C6H8N4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C1CNc2ncncc2N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IDAICLIJTRXNER-BGGKNDAXCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:134888 "Beilstein Registry Number"
xref: ChemIDplus:10593-78-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05650 "KEGG COMPOUND"
is_a: CHEBI:26373
relationship: has_role CHEBI:23357

[Term]
id: CHEBI:17953
name: xanthopterin-B2
alt_id: CHEBI:10065
alt_id: CHEBI:27326
alt_id: CHEBI:15322
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" EXACT [KEGG COMPOUND:]
synonym: "xanthopterin-B2" EXACT [UniProt:]
synonym: "C9H10N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)C(=O)C1=Nc2c(NC1)[nH]c(=O)[nH]c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PINNBMAOEJRIQL-MSCSSKODCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:14331-49-8 "CAS Registry Number"
xref: KEGG COMPOUND:C02333 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVDQMARGGBLIJM-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05649 "KEGG COMPOUND"
is_a: CHEBI:26373

[Term]
id: CHEBI:17410
name: pteridine-2,4,6,7-tetrol
alt_id: CHEBI:9490
alt_id: CHEBI:15225
def: "A pteridine that has formula C6H4N4O4." []
synonym: "pteridine-2,4,6,7-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrahydroxypteridine" EXACT [KEGG COMPOUND:]
synonym: "tetrahydroxypteridine" EXACT [UniProt:]
synonym: "C6H4N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1nc(O)c2nc(O)c(O)nc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVKRISPIRVEPFM-NVWQLKMJCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:791466 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03178 "KEGG COMPOUND"
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" EXACT [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" EXACT [UM-BBD:]
synonym: "3-methyl-2-quinolone" EXACT [ChEBI:]
synonym: "C10H9ON" RELATED FORMULA [ChEBI:]
synonym: "C10H9ON" RELATED FORMULA [UM-BBD:]
synonym: "Cc1cc2ccccc2[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=POYSUXIHCXBJPN-WXRBYKJCCT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0071 "UM-BBD compID"
xref: UM-BBD:2721-59-7 "CAS Registry Number"
xref: Beilstein:1525910 "Beilstein Registry Number"
is_a: CHEBI:23765

[Term]
id: CHEBI:17143
name: 5,6-dihydroxy-3-methyl-5,6-dihydroquinolin-2(1H)-one
alt_id: CHEBI:20509
alt_id: CHEBI:12079
alt_id: CHEBI:20512
alt_id: CHEBI:2000
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" EXACT [KEGG COMPOUND:]
synonym: "C10H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2C(O)C(O)C=Cc2[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQVOTYNRTIAIBT-WXRBYKJCCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06726 "KEGG COMPOUND"
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" EXACT [UniProt:]
synonym: "5,6-Dihydroxy-3-methyl-2-oxo-1,2-dihydroquinoline" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2c(O)c(O)ccc2[nH]c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYHQVDIUZANYNW-WXRBYKJCCL" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0073 "UM-BBD compID"
xref: KEGG COMPOUND:C06725 "KEGG COMPOUND"
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:26500
alt_id: CHEBI:44584
alt_id: CHEBI:850
alt_id: CHEBI:15002
def: "A quinolone that has formula C9H7NO." []
synonym: "2-Hydroxyquinoline" RELATED [ChemIDplus:]
synonym: "alpha-Quinolone" EXACT [NIST Chemistry WebBook:]
synonym: "o-Aminocinnamic acid lactam" EXACT [ChemIDplus:]
synonym: "Carbostyril" EXACT [ChemIDplus:]
synonym: "2-quinolone" EXACT [ChEBI:]
synonym: "quinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "QUINOLIN-2(1H)-ONE" EXACT [MSDchem:]
synonym: "Quinolin-2(1H)-one" EXACT [KEGG COMPOUND:]
synonym: "2(1H)-Quinolinone" EXACT [KEGG COMPOUND:]
synonym: "quinolin-2(1H)-one" EXACT [UniProt:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1ccc2ccccc2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LISFMEBWQUVKPJ-KZFATGLACF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:59-31-4 "CAS Registry Number"
xref: Beilstein:2855 "Beilstein Registry Number"
xref: MSDchem:OCH "MSDchem"
xref: KEGG COMPOUND:59-31-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06415 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:16365
is_a: CHEBI:23765

[Term]
id: CHEBI:16569
name: 3-hydroxyquinolin-4(1H)-one
alt_id: CHEBI:1514
alt_id: CHEBI:11801
def: "A monohydroxyquinoline that has formula C9H7NO2." []
synonym: "3-hydroxyquinolin-4(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-1H-quinolin-4-one" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c[nH]c2ccccc2c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHTNYVRPYQQOMJ-KZFATGLACZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1526157 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11503 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:28788
is_a: CHEBI:23765
is_a: CHEBI:38775


[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" EXACT [ChemIDplus:]
synonym: "4-methyl-2-quinolone" EXACT [ChEBI:]
synonym: "C10H9NO" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(=O)[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APLVPBUBDFWWAD-WXRBYKJCCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1525906 "Beilstein Registry Number"
xref: ChemIDplus:607-66-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C9H7O2N" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2ccc(=O)[nH]c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBSPUDKBNOZFMX-KZFATGLACU" EXACT InChIKey [ChEBI:]
xref: Beilstein:5506282 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2ccc(=O)[nH]c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXZKYYHTWHJHFT-KZFATGLACL" EXACT InChIKey [ChEBI:]
xref: Beilstein:472106 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "8-methylquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc2ccc(=O)[nH]c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXPVCQMOIBCSDT-WXRBYKJCCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1525895 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "8-chloroquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6ClNO" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc2ccc(=O)[nH]c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JNXUGJMCFLONJN-WXRBYKJCCQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1526636 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2[nH]c(=O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5,11H,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOXGLLQTNQBDKL-KZFATGLACC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1450346 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "6-hydroxyquinolin-2(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2[nH]c(=O)ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQLYZDRHNHZHIS-KZFATGLACS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19315-93-6 "CAS Registry Number"
xref: Beilstein:1450010 "Beilstein Registry Number"
is_a: CHEBI:23765
is_a: CHEBI:38775

[Term]
id: CHEBI:2438
name: acrophylline
alt_id: CHEBI:583277
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GARIOWCJZYSSOE-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:18904-40-0 "CAS Registry Number"
xref: KEGG COMPOUND:C10634 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSCXZVPPDJYLDD-WXRBYKJCCE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11504 "KEGG COMPOUND"
is_a: CHEBI:23765
relationship: is_conjugate_acid_of CHEBI:58616

[Term]
id: CHEBI:3437
name: carteolol
alt_id: CHEBI:162182
def: "A secondary alcohol that has formula C16H24N2O3." []
synonym: "carteololum" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "carteolol" RELATED INN [WHO MedNet:]
synonym: "C16H24N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWAFSWPYPHEXKX-GPQMBLKYCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51781-06-7 "CAS Registry Number"
xref: Patent:US3910924 "Patent"
xref: Beilstein:1221735 "Beilstein Registry Number"
xref: DrugBank:DB00521 "DrugBank"
xref: KEGG COMPOUND:C06874 "KEGG COMPOUND"
xref: KEGG DRUG:D07624 "KEGG DRUG"
xref: Patent:DE2302027 "Patent"
is_a: CHEBI:23765
is_a: CHEBI:35681
relationship: has_role CHEBI:35530
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:26508
name: quinoline N-oxide
synonym: "quinoline N-oxides" EXACT [ChEBI:]
is_a: CHEBI:26513
is_a: CHEBI:35580

[Term]
id: CHEBI:28362
name: 2-heptyl-4-hydroxyquinoline N-oxide
alt_id: CHEBI:1103
alt_id: CHEBI:43309
alt_id: CHEBI:43264
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" EXACT [ChemIDplus:]
synonym: "2-(n-heptyl)-4-hydroxyquinoline N-oxide" EXACT [ChemIDplus:]
synonym: "HOQNO" EXACT [ChEBI:]
synonym: "2-heptyl-4-quinolinol 1-oxide" EXACT [ChemIDplus:]
synonym: "2-heptyl-4-hydroxyquinoline N-oxide" EXACT [ChemIDplus:]
synonym: "2-Heptyl-4-hydroxyquinoline-N-oxide" EXACT [KEGG COMPOUND:]
synonym: "2-HEPTYL-4-HYDROXY QUINOLINE N-OXIDE" EXACT [MSDchem:]
synonym: "C16H21NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCc1cc(O)c2ccccc2[n+]1[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZPACTGCRWDXCJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1466419 "Beilstein Registry Number"
xref: KEGG COMPOUND:341-88-8 "CAS Registry Number"
xref: KEGG COMPOUND:C04284 "KEGG COMPOUND"
xref: MSDchem:HQO "MSDchem"
xref: ChemIDplus:341-88-8 "CAS Registry Number"
is_a: CHEBI:38775
is_a: CHEBI:26508

[Term]
id: CHEBI:28469
name: 4-(hydroxyamino)quinoline N-oxide
alt_id: CHEBI:232929
alt_id: CHEBI:20394
alt_id: CHEBI:11943
alt_id: CHEBI:1855
def: "An aminoquinoline that has formula C9H8N2O2." []
synonym: "4-(hydroxyamino)quinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyaminoquinoline N-oxide" EXACT [ChEBI:]
synonym: "4-Hydroxyaminoquinoline N-oxide" EXACT [KEGG COMPOUND:]
synonym: "C9H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ONc1cc[n+]([O-])c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGXCMUKDRZHNCO-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04050 "KEGG COMPOUND"
xref: KEGG COMPOUND:4637-56-3 "CAS Registry Number"
is_a: CHEBI:36709
is_a: CHEBI:26508

[Term]
id: CHEBI:16907
name: 4-nitroquinoline N-oxide
alt_id: CHEBI:305696
alt_id: CHEBI:12037
alt_id: CHEBI:20460
alt_id: CHEBI:1917
def: "A quinoline N-oxide that has formula C9H6N2O3." []
synonym: "4-nitroquinoline 1-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Nitroquinoline-N-oxide" EXACT [ChemIDplus:]
synonym: "4-Nitroquinoline-1-oxide" EXACT [ChemIDplus:]
synonym: "4-nitroquinoline 1-oxide" RELATED [ChEBI:]
synonym: "4-nitroquinoline N-oxide" EXACT [ChEBI:]
synonym: "4-Nitroquinoline 1-oxide" EXACT [KEGG COMPOUND:]
synonym: "4-Nitroquinoline N-oxide" EXACT [KEGG COMPOUND:]
synonym: "C9H6N2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1cc[n+]([O-])c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHQDZJICGQWFHK-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:56-57-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03474 "KEGG COMPOUND"
is_a: CHEBI:26508

[Term]
id: CHEBI:36709
name: aminoquinoline
synonym: "aminoquinoline" EXACT [ChEBI:]
synonym: "aminoquinolines" EXACT [ChEBI:]
is_a: CHEBI:26513

[Term]
id: CHEBI:38774
name: hydroxyquinoline
alt_id: CHEBI:26514
alt_id: CHEBI:38772
synonym: "hydroxyquinolines" EXACT [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" EXACT [ChemIDplus:]
synonym: "quinoline-2,8-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,8-Quinolinediol" EXACT [ChemIDplus:]
synonym: "8-Hydroxycarbostyril" EXACT [ChemIDplus:]
synonym: "Quinolin-2,8-diol" EXACT [KEGG COMPOUND:]
synonym: "2,8-dihydroxyquinoline" EXACT [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2cccc(O)c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXZKYYHTWHJHFT-XWKXFZRBCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15450-76-7 "CAS Registry Number"
xref: KEGG COMPOUND:C06342 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "Quinoline-3,4-diol" EXACT [KEGG COMPOUND:]
synonym: "3,4-dihydroxyquinoline" EXACT [ChEBI:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cnc2ccccc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHTNYVRPYQQOMJ-XWKXFZRBCR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06330 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:16569
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" EXACT [KEGG COMPOUND:]
synonym: "Quinoline-4,8-diol" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccnc2c(O)cccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYELIMVFIITPER-WXRBYKJCCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:129547 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05637 "KEGG COMPOUND"
is_a: CHEBI:26507

[Term]
id: CHEBI:38775
name: monohydroxyquinoline
synonym: "monohydroxyquinolines" EXACT [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:26502
alt_id: CHEBI:414001
alt_id: CHEBI:15004
alt_id: CHEBI:8725
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "2-Chinolinol" EXACT [ChEBI:]
synonym: "quinolin-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quinolin-2-ol" EXACT [KEGG COMPOUND:]
synonym: "2-Quinolinol" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyquinoline" RELATED [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccccc2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LISFMEBWQUVKPJ-WXRBYKJCCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06338 "KEGG COMPOUND"
xref: KEGG COMPOUND:59-31-4 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:18289
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" EXACT [ChEBI:]
synonym: "4-quinolinol" EXACT [ChEBI:]
synonym: "quinolin-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quinolin-4-ol" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccnc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMZDQRJGMBOQBF-WXRBYKJCCZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06343 "KEGG COMPOUND"
xref: KEGG COMPOUND:611-36-9 "CAS Registry Number"
is_a: CHEBI:38775

[Term]
id: CHEBI:48980
name: quinolin-7-ol
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "7-Hydroxyquinoline" EXACT [ChemIDplus:]
synonym: "7-Chinolinol" EXACT [ChEBI:]
synonym: "quinolin-7-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Quinolinol" EXACT [ChemIDplus:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2cccnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCRPPAPDRUBKRJ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:113164 "Beilstein Registry Number"
xref: ChemIDplus:580-20-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:580-20-1 "CAS Registry Number"
is_a: CHEBI:38775

[Term]
id: CHEBI:48981
name: quinolin-8-ol
alt_id: CHEBI:230007
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "quinolin-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-Hydroxy-chinolin" EXACT [ChemIDplus:]
synonym: "Oxyquinoline" EXACT [ChemIDplus:]
synonym: "8-Quinol" EXACT [ChemIDplus:]
synonym: "8-Hydroxyquinoline" EXACT [ChemIDplus:]
synonym: "8-OQ" EXACT [ChemIDplus:]
synonym: "8-quinolinol" EXACT [ChEBI:]
synonym: "1-Azanaphthalene-8-ol" EXACT [ChemIDplus:]
synonym: "8-Chinolinol" EXACT [ChEBI:]
synonym: "C9H7NO" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2cccnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCJGNVYPOGVAJF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:148-24-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:148-24-3 "CAS Registry Number"
xref: Beilstein:114512 "Beilstein Registry Number"
relationship: has_role CHEBI:33286
is_a: CHEBI:38775
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:33282

[Term]
id: CHEBI:48993
name: quinolin-5-ol
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "5-Chinolinol" EXACT [ChEBI:]
synonym: "5-Hydroxyquinoline" EXACT [ChemIDplus:]
synonym: "5-Quinolinol" EXACT [NIST Chemistry WebBook:]
synonym: "quinolin-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cccc2ncccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYESAYHWISMZOK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:578-67-6 "CAS Registry Number"
xref: ChemIDplus:578-67-6 "CAS Registry Number"
xref: Beilstein:114514 "Beilstein Registry Number"
is_a: CHEBI:38775

[Term]
id: CHEBI:48994
name: quinolin-6-ol
def: "A monohydroxyquinoline that has formula C9H7NO." []
synonym: "6-Chinolinol" EXACT [ChEBI:]
synonym: "quinolin-6-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Hydroxyquinoline" EXACT [ChemIDplus:]
synonym: "6-Quinolinol" EXACT [ChemIDplus:]
synonym: "C9H7NO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2ncccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVYWMEWYEJLIER-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:113196 "Beilstein Registry Number"
xref: ChemIDplus:580-16-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHNANNHKHGSUND-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6ClNO/c10-9-4-1-6-5-7(12)2-3-8(6)11-9/h1-5,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XANCOYIVTNZKOE-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Patent:EP4870402 "Patent"
xref: Beilstein:3840 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "quinoline-2,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc(O)ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQLYZDRHNHZHIS-XWKXFZRBCK" EXACT InChIKey [ChEBI:]
xref: Patent:EP1870402 "Patent"
xref: Beilstein:120047 "Beilstein Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C9H9NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=Cc2nc(O)ccc2C1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPQLNKXDNOVXAK-XWKXFZRBCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06339 "KEGG COMPOUND"
is_a: CHEBI:38774

[Term]
id: CHEBI:350495
name: 5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
alt_id: CHEBI:43678
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
alt_id: CHEBI:422484
def: "A methylquinoline that has formula C10H9N." []
synonym: "3-Methyl-1-benzazine" EXACT [UM-BBD:]
synonym: "3-methylquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cnc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTBDAFLSBDGPEA-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:110325 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:612-58-8 "CAS Registry Number"
xref: ChEBI:c0070 "UM-BBD compID"
xref: ChemIDplus:612-58-8 "CAS Registry Number"
relationship: has_role CHEBI:35703
is_a: CHEBI:48982

[Term]
id: CHEBI:48983
name: 4-methylquinoline
alt_id: CHEBI:105753
def: "A methylquinoline that has formula C10H9N." []
synonym: "Lepidine" EXACT [ChemIDplus:]
synonym: "Cincholepidine" EXACT [ChemIDplus:]
synonym: "Lepidin" EXACT [ChemIDplus:]
synonym: "4-Lepidine" EXACT [ChemIDplus:]
synonym: "p-Methylquinoline" EXACT [ChemIDplus:]
synonym: "gamma-Methylquinoline" EXACT [NIST Chemistry WebBook:]
synonym: "4-methylquinoline" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H9N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccnc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUDSDYNRBDKLGK-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:491-35-0 "CAS Registry Number"
xref: Beilstein:110926 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:491-35-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2-7H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRLTTZUODKEYDH-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:611-32-5 "CAS Registry Number"
xref: Beilstein:111340 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:611-32-5 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUSMDMDNFUYZTM-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:611-33-6 "CAS Registry Number"
xref: Beilstein:2995 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:611-33-6 "CAS Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C23H23N2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=C1C=Cc2ccccc2N1CC)c1ccc2ccccc2[n+]1CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-UHFFFAOYAL" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:20766-49-8 "CAS Registry Number"
xref: Beilstein:3566502 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-UHFFFAOYAL" RELATED InChIKey [ChEBI:]
xref: Beilstein:4156095 "Beilstein Registry Number"
xref: Gmelin:2145786 "Gmelin Registry Number"
is_a: CHEBI:37994

[Term]
id: CHEBI:2674
name: amodiaquine
alt_id: CHEBI:129097
def: "A quinoline that has formula C20H22ClN3O." []
synonym: "amodiaquine" RELATED INN [ChEBI:]
synonym: "Amodiaquine" EXACT [KEGG COMPOUND:]
synonym: "amodiaquina" EXACT INN [ChemIDplus:]
synonym: "amodiaquinum" EXACT INN [ChemIDplus:]
synonym: "4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H22ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVCDSSHSILBFBN-MPIMZMORCM" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02922 "KEGG DRUG"
xref: Beilstein:300962 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07626 "KEGG COMPOUND"
xref: Patent:US2474821 "Patent"
xref: DrugBank:DB00613 "DrugBank"
xref: ChemIDplus:86-42-0 "CAS Registry Number"
is_a: CHEBI:33853
is_a: CHEBI:26513
relationship: has_role CHEBI:38068
relationship: has_role CHEBI:35475

[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)c3ccccc3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLGKSXCGHMXELQ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:144236 "Beilstein Registry Number"
xref: Gmelin:222027 "Gmelin Registry Number"
is_a: CHEBI:26800

[Term]
id: CHEBI:51072
name: trans-2-styrylquinoline
alt_id: CHEBI:308174
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\\c2ccc3ccccc3n2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLGKSXCGHMXELQ-ZRDIBKRKBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:7519 "Beilstein Registry Number"
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/c2ccc3ccccc3n2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLGKSXCGHMXELQ-BENRWUELBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1425547 "Beilstein Registry Number"
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)c3cccnc13)-c4ccccc4)c5ccccc5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBFCRECCLKGFGJ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:11044610 "Beilstein Registry Number"
is_a: CHEBI:26513
relationship: has_role CHEBI:51217
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" EXACT [ChemIDplus:]
synonym: "Quinophthalone" EXACT [ChemIDplus:]
synonym: "2-(2-Quinolyl)-1,3-indandione" EXACT [ChemIDplus:]
synonym: "2-(2-Quinolyl)-1,3-indanedione" EXACT [ChemIDplus:]
synonym: "11641 Yellow" EXACT [ChemIDplus:]
synonym: "D&C Yellow No 11" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZMJMCDDWKSTTK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83-08-9 "CAS Registry Number"
xref: Beilstein:1536880 "Beilstein Registry Number"
xref: CiteXplore:6685013 "PubMed citation"
is_a: CHEBI:26513
relationship: has_role CHEBI:37958

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Tetrahydroquinoline" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,3,4-tetrahydroquinoline" EXACT [ChemIDplus:]
synonym: "C9H11N" RELATED FORMULA [ChEBI:]
synonym: "C1CNc2ccccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LBUJPTNKIBCYBY-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:635-46-1 "CAS Registry Number"
xref: Beilstein:116149 "Beilstein Registry Number"
xref: ChemIDplus:635-46-1 "CAS Registry Number"
xref: Gmelin:27202 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFJOYVQIDSNLHC-GIIGEWEBBG" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFJOYVQIDSNLHC-ZOBUZTSGBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:88419 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "C19H22N2O" RELATED FORMULA [ChEBI:]
synonym: "OC(C1C[C@@H]2CC[N@]1C[C@@H]2C=C)c1ccnc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMPWYEUPVWOPIM-IHWOHKJGBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:4699614 "Beilstein Registry Number"
is_a: CHEBI:26513
relationship: has_parent_hydride CHEBI:59137

[Term]
id: CHEBI:35875
name: imidazopyrimidine
synonym: "imidazopyrimidines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:26401
name: purines
is_a: CHEBI:35875

[Term]
id: CHEBI:22527
name: aminopurine
synonym: "aminopurines" EXACT [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:20702
name: 2-aminopurine
synonym: "2-aminopurines" EXACT [ChEBI:]
is_a: CHEBI:22527

[Term]
id: CHEBI:2453
name: acyclovir
alt_id: CHEBI:465538
def: "A 2-aminopurine that has formula C8H11N5O3." []
synonym: "Zovir" EXACT BRAND_NAME [DrugBank:]
synonym: "aciclovir" EXACT INN [ChEBI:]
synonym: "aciclovirum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MKUXAQIIEYXACX-TVNKGWMHCG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00787 "DrugBank"
xref: Patent:DE2539963 "Patent"
xref: ChemIDplus:59277-89-3 "CAS Registry Number"
xref: Beilstein:1219402 "Beilstein Registry Number"
xref: Patent:US4199574 "Patent"
xref: KEGG DRUG:D00222 "KEGG DRUG"
relationship: has_role CHEBI:36044
relationship: has_role CHEBI:35221
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-((1,3-dihydroxypropan-2-yloxy)methyl)-3H-purin-6(9H)-one" EXACT [ChEMBL:]
synonym: "2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one" EXACT [ChEMBL:]
synonym: "2-(6-Amino-purin-9-ylmethoxy)-propane-1,3-diol" EXACT [ChEMBL:]
synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-1H-purin-6(9H)-one" EXACT [ChEMBL:]
synonym: "gancyclovir" EXACT [ChEMBL:]
synonym: "2-amino-9-{[(1,3-dihydroxypropan-2-yl)oxy]methyl}-1,9-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-((2-Hydroxy-1-(hydroxymethyl)ethoxy)methyl)guanine" EXACT [ChemIDplus:]
synonym: "9-[(1,3-dihydroxy-2-propoxy)methyl]guanine" EXACT [ChEMBL:]
synonym: "2-amino-9-((1,3-dihydroxypropan-2-yloxy)methyl)-9H-purin-6-ol" EXACT [ChEMBL:]
synonym: "2-amino-9-(2-hydroxy-1-hydroxymethylethoxymethyl)-6,9-dihydro-1H-6-purinone" EXACT [ChEMBL:]
synonym: "ganciclovirum" EXACT [ChemIDplus:]
synonym: "GA2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRSCQMHQWWYFCW-GLQJTRGQCA" EXACT InChIKey [ChEBI:]
xref: ChEMBL:14736238 "PubMed citation"
xref: ChEMBL:10377226 "PubMed citation"
xref: ChEMBL:2993615 "PubMed citation"
xref: ChEMBL:2163454 "PubMed citation"
xref: ChEMBL:3016263 "PubMed citation"
xref: ChEMBL:11454465 "PubMed citation"
xref: ChEMBL:11472207 "PubMed citation"
xref: ChEMBL:11708929 "PubMed citation"
xref: ChEMBL:9438017 "PubMed citation"
xref: ChEMBL:2329551 "PubMed citation"
xref: ChEMBL:10882370 "PubMed citation"
xref: ChEMBL:14584954 "PubMed citation"
xref: ChemIDplus:82410-32-0 "CAS Registry Number"
xref: ChEMBL:1652016 "PubMed citation"
xref: ChEMBL:17092728 "PubMed citation"
xref: ChEMBL:17402726 "PubMed citation"
xref: ChEMBL:17181158 "PubMed citation"
xref: ChEMBL:1319491 "PubMed citation"
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xref: ChEMBL:15509175 "PubMed citation"
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xref: ChEMBL:16814545 "PubMed citation"
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xref: ChEMBL:17672445 "PubMed citation"
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xref: ChEMBL:2157013 "PubMed citation"
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xref: ChEMBL:11585457 "PubMed citation"
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xref: ChEMBL:15509173 "PubMed citation"
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xref: ChEMBL:16134946 "PubMed citation"
xref: ChEMBL:15658858 "PubMed citation"
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xref: ChEMBL:10447945 "PubMed citation"
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xref: ChEMBL:15081019 "PubMed citation"
xref: ChEMBL:8765514 "PubMed citation"
xref: ChEMBL:11229780 "PubMed citation"
xref: Patent:US4355032 "Patent"
xref: ChEMBL:2160539 "PubMed citation"
xref: ChEMBL:2165163 "PubMed citation"
xref: ChEMBL:17181162 "PubMed citation"
xref: ChEMBL:15615545 "PubMed citation"
xref: ChEMBL:17869124 "PubMed citation"
xref: ChEMBL:17539622 "PubMed citation"
xref: ChEMBL:8784445 "PubMed citation"
xref: ChEMBL:17438061 "PubMed citation"
xref: ChEMBL:18082410 "PubMed citation"
xref: ChEMBL:1849998 "PubMed citation"
xref: ChEMBL:10882375 "PubMed citation"
xref: ChEMBL:1310744 "PubMed citation"
xref: ChEMBL:14643328 "PubMed citation"
xref: ChEMBL:9548814 "PubMed citation"
xref: ChEMBL:1323678 "PubMed citation"
xref: ChEMBL:15481985 "PubMed citation"
xref: ChEMBL:9575044 "PubMed citation"
xref: ChEMBL:2842505 "PubMed citation"
xref: DrugBank:DB01004 "DrugBank"
xref: DrugBank:82410-32-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07019 "KEGG COMPOUND"
xref: KEGG DRUG:D00333 "KEGG DRUG"
xref: KEGG DRUG:82410-32-0 "CAS Registry Number"
xref: KEGG COMPOUND:82410-32-0 "CAS Registry Number"
xref: Beilstein:3654487 "Beilstein Registry Number"
is_a: CHEBI:25810
is_a: CHEBI:20702
relationship: has_role CHEBI:36044
relationship: has_role CHEBI:35441

[Term]
id: CHEBI:20706
name: 6-aminopurine
synonym: "6-aminopurines" EXACT [ChEBI:]
is_a: CHEBI:22527

[Term]
id: CHEBI:29022
name: N-benzyladenine
alt_id: CHEBI:2173
alt_id: CHEBI:485067
alt_id: CHEBI:42414
alt_id: CHEBI:21881
def: "A 6-aminopurine that has formula C12H11N5." []
synonym: "6-[(phenylmethyl)amino]-9H-purine" EXACT [NIST Chemistry WebBook:]
synonym: "N(6)-(benzylamino)purine" EXACT [ChemIDplus:]
synonym: "N-benzyl-9H-purin-6-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cytokinin B" EXACT [ChemIDplus:]
synonym: "benzyladenine" EXACT [ChemIDplus:]
synonym: "6-(benzylamino)purine" EXACT [NIST Chemistry WebBook:]
synonym: "6-BAP" EXACT [ChemIDplus:]
synonym: "BAP" EXACT [ChemIDplus:]
synonym: "6-Benzylaminopurine" EXACT [KEGG COMPOUND:]
synonym: "N-Benzyladenine" EXACT [KEGG COMPOUND:]
synonym: "N6-Benzyladenine" EXACT [KEGG COMPOUND:]
synonym: "N-BENZYL-9H-PURIN-6-AMINE" EXACT [MSDchem:]
synonym: "C12H11N5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C(Nc1ncnc2[nH]cnc12)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWBJYWHLCVSVIJ-YENFCIRVCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:145502 "Gmelin Registry Number"
xref: Beilstein:616790 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1214-39-7 "CAS Registry Number"
xref: ChemIDplus:1214-39-7 "CAS Registry Number"
xref: KEGG COMPOUND:1214-39-7 "CAS Registry Number"
xref: KEGG COMPOUND:C11263 "KEGG COMPOUND"
xref: MSDchem:EMU "MSDchem"
is_a: CHEBI:20706
relationship: has_role CHEBI:23530
relationship: has_role CHEBI:35703

[Term]
id: CHEBI:38001
name: 2,6-diaminopurine
synonym: "2,6-diaminopurines" EXACT [ChEBI:]
is_a: CHEBI:22527

[Term]
id: CHEBI:2360
name: abacavir
def: "A 2,6-diaminopurine that has formula C14H18N6O." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCGSCOLBFJQGHM-DTCQOCIODR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07624 "KEGG COMPOUND"
xref: KEGG COMPOUND:136470-78-5 "CAS Registry Number"
xref: ChemIDplus:136470-78-5 "CAS Registry Number"
xref: Beilstein:7493116 "Beilstein Registry Number"
is_a: CHEBI:38001

[Term]
id: CHEBI:38934
name: purvalanol
synonym: "purvalanols" EXACT [ChEBI:]
is_a: CHEBI:38001

[Term]
id: CHEBI:47600
name: purvalanol A
alt_id: CHEBI:38935
alt_id: CHEBI:47599
alt_id: CHEBI:131153
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" EXACT [ChemIDplus:]
synonym: "Purv" EXACT [ChemIDplus:]
synonym: "C19H25ClN6O" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h22-23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMXCMJLOPOFPBT-TZTVINIZDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:212844-53-6 "CAS Registry Number"
xref: Beilstein:8645511 "Beilstein Registry Number"
is_a: CHEBI:38934

[Term]
id: CHEBI:49840
name: purvalanol B
alt_id: CHEBI:131152
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" EXACT [IUPAC:]
synonym: "PURVALANOL" EXACT [MSDchem:]
synonym: "C20H25ClN6O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-24,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKDXRFMOHZVXSG-FYBJOBREDM" EXACT InChIKey [ChEBI:]
xref: Beilstein:8653450 "Beilstein Registry Number"
xref: MSDchem:PVB "MSDchem"
is_a: CHEBI:38934
relationship: has_role CHEBI:37699

[Term]
id: CHEBI:38937
name: aminopurvalanol
alt_id: CHEBI:131364
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" EXACT [ChEBI:]
synonym: "C19H26ClN7O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)[C@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23-24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAMROQQYRRQPDL-TZXBXINNDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9293320 "Beilstein Registry Number"
is_a: CHEBI:38934
relationship: has_role CHEBI:37699

[Term]
id: CHEBI:25810
name: oxopurine
synonym: "oxopurines" EXACT [ChEBI:]
is_a: CHEBI:26401

[Term]
id: CHEBI:27226
name: uric acid
synonym: "lithic acid" EXACT [ChemIDplus:]
synonym: "2,6,8-trihydroxypurine" EXACT [ChemIDplus:]
synonym: "Harnsaeure" EXACT [ChEBI:]
synonym: "C5H4N4O3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:69-93-2 "CAS Registry Number"
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:46455
alt_id: CHEBI:9885
def: "An uric acid that has formula C5H4N4O3." []
synonym: "2,6,8-trioxypurine" EXACT [NIST Chemistry WebBook:]
synonym: "7,9-dihydro-1H-purine-2,6,8(3H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6,8-trioxopurine" EXACT [NIST Chemistry WebBook:]
synonym: "purine-2,6,8(1H,3H,9H)-trione" EXACT [NIST Chemistry WebBook:]
synonym: "URIC ACID" EXACT [MSDchem:]
synonym: "Urate" EXACT [KEGG COMPOUND:]
synonym: "Uric acid" EXACT [KEGG COMPOUND:]
synonym: "C5H4N4O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]c2[nH]c(=O)[nH]c(=O)c2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-FTDCRCCWCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:156158 "Beilstein Registry Number"
xref: Gmelin:241332 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:69-93-2 "CAS Registry Number"
xref: MSDchem:URC "MSDchem"
xref: KEGG COMPOUND:69-93-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00366 "KEGG COMPOUND"
is_a: CHEBI:27226
relationship: is_tautomer_of CHEBI:46811
relationship: is_tautomer_of CHEBI:46814
relationship: is_tautomer_of CHEBI:46817
relationship: is_tautomer_of CHEBI:46823
relationship: is_tautomer_of CHEBI:49051

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6-7,10,12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-PBEREZDYCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1111913 "Beilstein Registry Number"
is_a: CHEBI:27226
relationship: is_tautomer_of CHEBI:17775
relationship: is_tautomer_of CHEBI:46814
relationship: is_tautomer_of CHEBI:46817
relationship: is_tautomer_of CHEBI:46823
relationship: is_tautomer_of CHEBI:49051

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h7,10-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-QQWGXUOCCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:882687 "Beilstein Registry Number"
is_a: CHEBI:27226
relationship: is_tautomer_of CHEBI:17775
relationship: is_tautomer_of CHEBI:46811
relationship: is_tautomer_of CHEBI:46817
relationship: is_tautomer_of CHEBI:46823
relationship: is_tautomer_of CHEBI:49051

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h6,10-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-AEPCAOPUCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:882682 "Beilstein Registry Number"
is_a: CHEBI:27226
relationship: is_tautomer_of CHEBI:46814
relationship: is_tautomer_of CHEBI:46811
relationship: is_tautomer_of CHEBI:17775
relationship: is_conjugate_acid_of CHEBI:46820
relationship: is_tautomer_of CHEBI:46823
relationship: is_tautomer_of CHEBI:49051

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/f/h9-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEHOTFFKMJEONL-PCACPFFTCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:8620579 "Beilstein Registry Number"
is_a: CHEBI:27226
relationship: is_conjugate_acid_of CHEBI:46822
relationship: is_tautomer_of CHEBI:46814
relationship: is_tautomer_of CHEBI:46817
relationship: is_tautomer_of CHEBI:17775
relationship: is_tautomer_of CHEBI:46811
relationship: is_tautomer_of CHEBI:49051

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h1H,(H3,6,7,8,9,10,11,12)/f/h6-7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLMXEVHMXUCFEP-BZTMKREHCB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27226
relationship: is_tautomer_of CHEBI:46814
relationship: is_tautomer_of CHEBI:46823
relationship: is_tautomer_of CHEBI:46817
relationship: is_tautomer_of CHEBI:46811
relationship: is_tautomer_of CHEBI:17775

[Term]
id: CHEBI:18072
name: 5-hydroxyisouric acid
alt_id: CHEBI:2074
alt_id: CHEBI:12137
alt_id: CHEBI:20588
synonym: "5-hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Hydroxyisourate" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxyisouric acid" EXACT [UniProt:]
synonym: "C5H4N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC12NC(=O)NC1=NC(=O)NC2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTQYPAVLAYVKTK-XRCGAZDNCR" EXACT InChIKey [ChEBI:]
xref: Beilstein:5949568 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11821 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:49051

[Term]
id: CHEBI:17368
name: hypoxanthine
alt_id: CHEBI:24762
alt_id: CHEBI:14431
alt_id: CHEBI:43237
alt_id: CHEBI:5841
def: "An oxopurine that has formula C5H4N4O." []
synonym: "1,7-dihydro-6H-purin-6-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "9H-purin-6(1H)-one" EXACT [NIST Chemistry WebBook:]
synonym: "purin-6(1H)-one" EXACT [NIST Chemistry WebBook:]
synonym: "Hyp" EXACT [CBN:]
synonym: "6(1H)-purinone" EXACT [NIST Chemistry WebBook:]
synonym: "6-oxopurine" EXACT [NIST Chemistry WebBook:]
synonym: "HYPOXANTHINE" EXACT [MSDchem:]
synonym: "Hypoxanthine" EXACT [KEGG COMPOUND:]
synonym: "Purine-6-ol" EXACT [KEGG COMPOUND:]
synonym: "C5H4N4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]cnc2nc[nH]c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDGQSTZJBFJUBT-LVDZCPQACC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:68-94-0 "CAS Registry Number"
xref: Beilstein:5811 "Beilstein Registry Number"
xref: Gmelin:464558 "Gmelin Registry Number"
xref: ChemIDplus:68-94-0 "CAS Registry Number"
xref: MSDchem:HPA "MSDchem"
xref: KEGG COMPOUND:C00262 "KEGG COMPOUND"
xref: KEGG COMPOUND:68-94-0 "CAS Registry Number"
is_a: CHEBI:25810

[Term]
id: CHEBI:15318
name: xanthine
synonym: "xanthine" EXACT [UniProt:]
synonym: "C5H4N4O2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26386
is_a: CHEBI:25810

[Term]
id: CHEBI:17712
name: 9H-xanthine
alt_id: CHEBI:46377
alt_id: CHEBI:10059
alt_id: CHEBI:27317
alt_id: CHEBI:464691
def: "A xanthine that has formula C5H4N4O2." []
synonym: "2,6-dihydroxypurine" EXACT [NIST Chemistry WebBook:]
synonym: "xanthine" RELATED [UniProt:]
synonym: "Xan" EXACT [CBN:]
synonym: "3,9-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "9H-purine-2,6-(1H,3H)-dione" EXACT [ChemIDplus:]
synonym: "purine-2(3H),6(1H)-dione" EXACT [ChemIDplus:]
synonym: "2,6-dioxo-1,2,3,6-tetrahydropurine" EXACT [ChemIDplus:]
synonym: "XANTHINE" EXACT [MSDchem:]
synonym: "Xanthine" EXACT [KEGG COMPOUND:]
synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]c2[nH]cnc2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRFVTYWOQMYALW-XRCGAZDNCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:69-89-6 "CAS Registry Number"
xref: Gmelin:913730 "Gmelin Registry Number"
xref: Beilstein:609330 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:69-89-6 "CAS Registry Number"
xref: MSDchem:XAN "MSDchem"
xref: KEGG COMPOUND:C00385 "KEGG COMPOUND"
xref: KEGG COMPOUND:69-89-6 "CAS Registry Number"
is_a: CHEBI:15318
relationship: is_tautomer_of CHEBI:48517

[Term]
id: CHEBI:43253
name: 3-isobutyl-1-methyl-9H-xanthine
def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." []
synonym: "3-ISOBUTYL-1-METHYLXANTHINE" EXACT [MSDchem:]
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" EXACT [IUPAC:]
synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)Cn1c2[nH]cnc2c(=O)n(C)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APIXJSLKIYYUKG-XWKXFZRBCD" EXACT InChIKey [ChEBI:]
xref: MSDchem:IBM "MSDchem"
xref: Beilstein:3555164 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17712
relationship: is_tautomer_of CHEBI:34795
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRFVTYWOQMYALW-JKKKRHIMCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:142613 "Gmelin Registry Number"
xref: Beilstein:8733 "Beilstein Registry Number"
is_a: CHEBI:15318
relationship: is_tautomer_of CHEBI:17712

[Term]
id: CHEBI:34795
name: 3-isobutyl-1-methyl-7H-xanthine
alt_id: CHEBI:108738
def: "A 3-isobutyl-1-methylxanthine that has formula C10H14N4O2." []
synonym: "3-Isobutyl-1-methyxanthine" EXACT [KEGG COMPOUND:]
synonym: "3-isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT [IUPAC:]
synonym: "IBMX" RELATED [KEGG COMPOUND:]
synonym: "1-methyl-3-isobutylxanthine" EXACT [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" EXACT [IUPHAR:]
synonym: "C10H14N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Cn1c2nc[nH]c2c(=O)n(C)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=APIXJSLKIYYUKG-WXRBYKJCCL" EXACT InChIKey [ChEBI:]
xref: Beilstein:247859 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13708 "KEGG COMPOUND"
xref: ChemIDplus:28822-58-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:48517
relationship: is_tautomer_of CHEBI:43253
is_a: CHEBI:48518

[Term]
id: CHEBI:48991
name: 7-methylxanthine
alt_id: CHEBI:287022
synonym: "Heteroxanthine" EXACT [ChemIDplus:]
synonym: "7-Methylxanthin" EXACT [ChemIDplus:]
synonym: "3,7-dihydro-7-methyl-1H-purine-2,6-dione" EXACT [NIST Chemistry WebBook:]
synonym: "7-methyl-3,7-dihydro-1H-purine-2,6-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Heteroxanthin" EXACT [ChemIDplus:]
synonym: "C6H6N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cn1cnc2[nH]c(=O)[nH]c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFWLFWPASULGAN-DEPUQRHOCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:552-62-5 "CAS Registry Number"
xref: KEGG COMPOUND:552-62-5 "CAS Registry Number"
xref: Beilstein:171027 "Beilstein Registry Number"
xref: KEGG COMPOUND:C16353 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:552-62-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:48517

[Term]
id: CHEBI:48518
name: 3-isobutyl-1-methylxanthine
synonym: "IBMX" RELATED [IUPHAR:]
synonym: "C10H14N4O2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:15318

[Term]
id: CHEBI:26386
name: purine nucleobase
synonym: "purine bases" EXACT [ChEBI:]
synonym: "purine nucleobase" EXACT [ChEBI:]
synonym: "purine nucleobases" EXACT [ChEBI:]
xref: KEGG COMPOUND:C15587 "KEGG COMPOUND"
is_a: CHEBI:26401
is_a: CHEBI:18282

[Term]
id: CHEBI:35666
name: thiopurine
alt_id: CHEBI:26974
alt_id: CHEBI:35665
synonym: "thiopurines" EXACT [ChEBI:]
synonym: "sulfanylpurines" EXACT [ChEBI:]
synonym: "mercaptopurines" EXACT [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" EXACT [ChemIDplus:]
synonym: "6-(methylsulfanyl)-9H-purine" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methylthiopurine" EXACT [KEGG COMPOUND:]
synonym: "Thiopurine S-methylether" EXACT [KEGG COMPOUND:]
synonym: "6-methylthiopurine" EXACT [ChEBI:]
synonym: "C6H6N4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSc1ncnc2[nH]cnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIJIQXGRFSPYQW-FZOZFQFYCX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:50-66-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03542 "KEGG COMPOUND"
is_a: CHEBI:35666

[Term]
id: CHEBI:50667
name: mercaptopurine
def: "A purine that has formula C5H4N4S." []
synonym: "Mercapurin" EXACT [DrugBank:]
synonym: "Purinethol" EXACT BRAND_NAME [DrugBank:]
synonym: "mercaptopurine" RELATED INN [ChEBI:]
synonym: "1,7-dihydro-6H-purine-6-thione" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Mercaptopurine" EXACT [ChemIDplus:]
synonym: "6-MP" RELATED [ChemIDplus:]
synonym: "6 MP" EXACT [ChemIDplus:]
synonym: "Puri-Nethol" EXACT BRAND_NAME [DrugBank:]
synonym: "Mercaptopurina" EXACT INN [ChemIDplus:]
synonym: "6-Thioxopurine" EXACT [ChemIDplus:]
synonym: "6-Thiohypoxanthine" RELATED [ChemIDplus:]
synonym: "mercaptopurinum" EXACT INN [ChemIDplus:]
synonym: "C5H4N4S" RELATED FORMULA [ChEBI:]
synonym: "S=C1NC=Nc2nc[nH]c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)/f/h6,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLVAUDGFNGKCSF-LVDZCPQACE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01033 "DrugBank"
xref: ChemIDplus:50-44-2 "CAS Registry Number"
xref: Beilstein:132916 "Beilstein Registry Number"
xref: Patent:US2721866 "Patent"
xref: Patent:US2697709 "Patent"
is_a: CHEBI:26401
relationship: has_role CHEBI:35610
relationship: is_tautomer_of CHEBI:2208

[Term]
id: CHEBI:22728
name: benzopyrrole
synonym: "benzopyrroles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:24828
name: indoles
def: "Compounds containing an indole skeleton." []
is_a: CHEBI:22728

[Term]
id: CHEBI:38631
name: aminoalkylindole
alt_id: CHEBI:22503
alt_id: CHEBI:24792
synonym: "aminoalkylindoles" EXACT [ChEBI:]
is_a: CHEBI:24828

[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" EXACT [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: "2,3-dihydroxyindole" EXACT [UniProt:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1[nH]c2ccccc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGNRLPTYNKQQDY-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02775 "KEGG COMPOUND"
is_a: CHEBI:23781

[Term]
id: CHEBI:27404
name: 5,6-dihydroxyindole
alt_id: CHEBI:39961
alt_id: CHEBI:20514
alt_id: CHEBI:2002
alt_id: CHEBI:248466
def: "A dihydroxyindole that has formula C8H7NO2." []
synonym: "1H-indole-5,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dopamine lutine" EXACT [ChemIDplus:]
synonym: "DHI" EXACT [KEGG COMPOUND:]
synonym: "5,6-Dihydroxyindole" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2cc[nH]c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGNZYJXNUURYCH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3131-52-0 "CAS Registry Number"
xref: KEGG COMPOUND:C05578 "KEGG COMPOUND"
is_a: CHEBI:23781

[Term]
id: CHEBI:2003
name: 5,6-dihydroxyindole-2-carboxylic acid
alt_id: CHEBI:521605
def: "A dihydroxyindole that has formula C9H7NO4." []
synonym: "5,6-dihydroxy-2-indolecarboxylic acid" EXACT [ChemIDplus:]
synonym: "5,6-dihydroxy-1H-indole-2-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-Dihydroxyindole-2-carboxylate" EXACT [KEGG COMPOUND:]
synonym: "DHICA" EXACT [KEGG COMPOUND:]
synonym: "DHI2C" EXACT [ChemIDplus:]
synonym: "5,6-dihydroxy-2-indolylcarboxylic acid" EXACT [ChemIDplus:]
synonym: "5,6-DHICA" EXACT [ChemIDplus:]
synonym: "C9H7NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1cc2cc(O)c(O)cc2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFTGOBNOJKXZJC-NDKGDYFDCK" EXACT InChIKey [ChEBI:]
xref: Beilstein:168167 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04185 "KEGG COMPOUND"
xref: ChemIDplus:4790-08-3 "CAS Registry Number"
is_a: CHEBI:23781
relationship: is_conjugate_acid_of CHEBI:16875
relationship: is_tautomer_of CHEBI:49108

[Term]
id: CHEBI:28254
name: 3-hydroxy-3-methyloxindole
alt_id: CHEBI:20130
alt_id: CHEBI:1600
def: "A methylindole that has formula C9H9NO2." []
synonym: "3-hydroxy-3-methyl-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxy-3-methyloxindole" EXACT [ChemIDplus:]
synonym: "1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-one" EXACT [ChemIDplus:]
synonym: "3-Methyldioxyindole" EXACT [KEGG COMPOUND:]
synonym: "C9H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1(O)C(=O)Nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCHBYBKNFIOSBB-KZFATGLACH" EXACT InChIKey [ChEBI:]
xref: Beilstein:133676 "Beilstein Registry Number"
xref: ChemIDplus:3040-34-4 "CAS Registry Number"
xref: KEGG COMPOUND:C05834 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "3-hydroxy-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxyoxindole" EXACT [ChemIDplus:]
synonym: "3-Hydroxy-indolin-2-one" EXACT [KEGG COMPOUND:]
synonym: "1,3-Dihydro-3-hydroxy-2H-indol-2-one" EXACT [KEGG COMPOUND:]
synonym: "Dioxindole" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C(=O)Nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGZFJWQQBHYNNF-BGGKNDAXCH" EXACT InChIKey [ChEBI:]
xref: Beilstein:131835 "Beilstein Registry Number"
xref: Beilstein:82628 "Beilstein Registry Number"
xref: ChemIDplus:61-71-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11130 "KEGG COMPOUND"
xref: KEGG COMPOUND:61-71-2 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxyindole-3-acetaldehyde" EXACT [ChemIDplus:]
synonym: "5-Hial" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBFAPCIUSYHFIE-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05634 "KEGG COMPOUND"
xref: ChemIDplus:1892-21-3 "CAS Registry Number"
is_a: CHEBI:24823
is_a: CHEBI:24702

[Term]
id: CHEBI:17840
name: indoxyl
alt_id: CHEBI:5919
alt_id: CHEBI:14455
alt_id: CHEBI:24830
def: "A hydroxyindole that has formula C8H7NO." []
synonym: "1H-indol-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indoxyl" EXACT [KEGG COMPOUND:]
synonym: "1H-indol-3-ol" RELATED [ChEBI:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCKPVGOLPKLUHR-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:480-93-3 "CAS Registry Number"
xref: KEGG COMPOUND:C05658 "KEGG COMPOUND"
is_a: CHEBI:24702

[Term]
id: CHEBI:24797
name: indole phytoalexin
synonym: "indole phytoalexins" EXACT [ChEBI:]
is_a: CHEBI:24828
relationship: has_role CHEBI:26115

[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" EXACT [ChEBI:]
synonym: "S-(1H-indol-3-ylmethyl) prop-2-en-1-ylthiocarbamate" EXACT [IUPAC:]
synonym: "C13H14N2OS" RELATED FORMULA [ChEBI:]
synonym: "C=CCNC(=O)SCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBOJQFIBBALTIN-YHMJCDSICS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38128
is_a: CHEBI:24797

[Term]
id: CHEBI:38119
name: brassinin
alt_id: CHEBI:469220
def: "A dithiocarbamic ester that has formula C11H12N2S2." []
synonym: "Brassinine" EXACT [ChemIDplus:]
synonym: "methyl (1H-indol-3-ylmethyl)dithiocarbamate" EXACT [IUPAC:]
synonym: "methyl (1H-indol-3-ylmethyl)carbamodithioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C11H12N2S2" RELATED FORMULA [ChEBI:]
synonym: "CSC(=S)NCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYKQWFZDEDFELK-NDKGDYFDCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3611293 "Beilstein Registry Number"
xref: ChemIDplus:105748-59-2 "CAS Registry Number"
is_a: CHEBI:38129
is_a: CHEBI:24797

[Term]
id: CHEBI:17566
name: indole-3-acetonitrile
alt_id: CHEBI:1559
alt_id: CHEBI:24804
alt_id: CHEBI:11841
def: "An indole that has formula C10H8N2." []
synonym: "3-(cyanomethyl)indole" EXACT [NIST Chemistry WebBook:]
synonym: "1H-indol-3-ylacetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-indolylacetonitrile" EXACT [ChemIDplus:]
synonym: "Indol-3-ylacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "(Indole-3-yl)acetonitrile" EXACT [KEGG COMPOUND:]
synonym: "3-Indoleacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "Indole-3-acetonitrile" EXACT [KEGG COMPOUND:]
synonym: "(indol-3-yl)acetonitrile" EXACT [UniProt:]
synonym: "C10H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#CCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMCPFOBLJMLSNX-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:771-51-7 "CAS Registry Number"
xref: Beilstein:125488 "Beilstein Registry Number"
xref: KEGG COMPOUND:771-51-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02938 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:771-51-7 "CAS Registry Number"
relationship: has_role CHEBI:22676
relationship: has_role CHEBI:37848
relationship: has_functional_parent CHEBI:38472
is_a: CHEBI:24828

[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:294889
alt_id: CHEBI:24879
alt_id: CHEBI:43625
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" EXACT [NIST Chemistry WebBook:]
synonym: "ISATIN" EXACT [MSDchem:]
synonym: "Isatin" EXACT [KEGG COMPOUND:]
synonym: "C8H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1Nc2ccccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXDYKVIHCLTXOP-BGGKNDAXCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91-56-5 "CAS Registry Number"
xref: Beilstein:383659 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: NIST Chemistry WebBook:91-56-5 "CAS Registry Number"
xref: Gmelin:165206 "Gmelin Registry Number"
xref: MSDchem:ISN "MSDchem"
xref: KEGG COMPOUND:91-56-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11129 "KEGG COMPOUND"
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:471718
alt_id: CHEBI:21613
synonym: "1-Acetyl-indole-2,3-dione" EXACT [ChemIDplus:]
synonym: "Acetylisatin" EXACT [ChemIDplus:]
synonym: "1-Acetylisatin" EXACT [ChemIDplus:]
synonym: "1-acetyl-1H-indole-2,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylisatin" EXACT [KEGG COMPOUND:]
synonym: "N-acetylisatin" EXACT [UniProt:]
synonym: "C10H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N1C(=O)C(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPGDEHBASRKTDG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:574-17-4 "CAS Registry Number"
xref: KEGG COMPOUND:C02172 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27539

[Term]
id: CHEBI:196538
name: 1-methyl-5-(2-phenoxymethylpyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
alt_id: CHEBI:44274
relationship: has_functional_parent CHEBI:27539
is_a: CHEBI:35358

[Term]
id: CHEBI:51637
name: indole-4,7-quinone
alt_id: CHEBI:587309
def: "An indoledione that has formula C8H5NO2." []
synonym: "1H-indole-4,7-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "indole-4,7-dione" EXACT [ChemIDplus:]
synonym: "C8H5NO2" RELATED FORMULA [ChEBI:]
synonym: "O=C1C=CC(=O)c2[nH]ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO2/c10-6-1-2-7(11)8-5(6)3-4-9-8/h1-4,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMRIWYCCTCNABA-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20342-64-7 "CAS Registry Number"
xref: Beilstein:1448185 "Beilstein Registry Number"
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
alt_id: CHEBI:159971
def: "An indolinone that has formula C8H7NO." []
synonym: "2-oxindole" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "2-indolinone" EXACT [NIST Chemistry WebBook:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1Cc2ccccc2N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYGFTBXVXVMTGB-BGGKNDAXCB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:59-48-3 "CAS Registry Number"
xref: KEGG COMPOUND:C12312 "KEGG COMPOUND"
xref: Beilstein:114692 "Beilstein Registry Number"
xref: ChemIDplus:59-48-3 "CAS Registry Number"
xref: Gmelin:637057 "Gmelin Registry Number"
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" EXACT [IUBMB:]
synonym: "3-methylidene-1,3-dihydro-2H-indol-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-methyleneoxindole" EXACT [UniProt:]
synonym: "3-Methyleneoxindole" EXACT [KEGG COMPOUND:]
synonym: "C9H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=C1C(=O)Nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGXUUWYVUGBMFT-KZFATGLACM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02796 "KEGG COMPOUND"
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" EXACT [IUBMB:]
synonym: "1,3-Dihydro-3-methyl-2H-indol-2-one" EXACT [KEGG COMPOUND:]
synonym: "3-Methyloxindole" EXACT [KEGG COMPOUND:]
synonym: "C9H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1C(=O)Nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBZCPUCZKLTAJQ-KZFATGLACL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1504-06-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02366 "KEGG COMPOUND"
is_a: CHEBI:38459
is_a: CHEBI:38460

[Term]
id: CHEBI:51623
name: indolone
synonym: "oxoindole" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGFUBBNNYLNVLJ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5919954 "Beilstein Registry Number"
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=C2C=CC=CC2=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNLOWBMKUIXCOW-UHFFFAOYAN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCKIKSJECTZLJA-UHFFFAOYAA" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHCVONSEJKYYBG-UHFFFAOYAO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBXRLVPILRXPNH-UHFFFAOYAM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVDGWJRJTOCJTR-UHFFFAOYAK" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIRDJALZRPAZOR-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:115298 "Beilstein Registry Number"
is_a: CHEBI:51625

[Term]
id: CHEBI:37989
name: Cy5 dye
synonym: "[H]C(C=C([H])C1=[N+]([*])c2ccccc2C1)=CC([H])=C1Cc2ccccc2N1[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:24828

[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" EXACT SMILES [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:37989

[Term]
id: CHEBI:37987
name: Cy3 dye
synonym: "[H]C(=CC([H])=C1Cc2ccccc2N1[*])C1=[N+]([*])c2ccccc2C1" EXACT SMILES [ChEBI:]
is_a: CHEBI:37960
is_a: CHEBI:24828

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H49N4O14S2/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHOQEZWSNFNUSY-LTDFDNNKCZ" EXACT 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" EXACT SMILES [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:37987

[Term]
id: CHEBI:38460
name: methylindole
synonym: "methylindoles" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "3-methyl-4,5-benzopyrrole" EXACT [ChemIDplus:]
synonym: "Skatol" EXACT [ChemIDplus:]
synonym: "3-Methylindole" EXACT [KEGG COMPOUND:]
synonym: "Skatole" EXACT [KEGG COMPOUND:]
synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:111296 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:83-34-1 "CAS Registry Number"
xref: Gmelin:396961 "Gmelin Registry Number"
xref: KEGG COMPOUND:C08313 "KEGG COMPOUND"
xref: KEGG COMPOUND:83-34-1 "CAS Registry Number"
xref: ChemIDplus:83-34-1 "CAS Registry Number"
is_a: CHEBI:38460

[Term]
id: CHEBI:24823
name: indoleacetaldehyde
synonym: "indoleacetaldehydes" EXACT [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" EXACT [ChemIDplus:]
synonym: "1H-indol-3-ylacetaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "(indol-3-yl)acetaldehyde" EXACT [UniProt:]
synonym: "Indole-3-acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "2-(Indol-3-yl)acetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "Indoleacetaldehyde" EXACT [KEGG COMPOUND:]
synonym: "C10H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHOOUMGHGSPMGR-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2591-98-2 "CAS Registry Number"
xref: Beilstein:121586 "Beilstein Registry Number"
xref: KEGG COMPOUND:2591-98-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00637 "KEGG COMPOUND"
is_a: CHEBI:24823

[Term]
id: CHEBI:38467
name: indolyl alcohol
synonym: "indolyl alcohols" EXACT [ChEBI:]
is_a: CHEBI:24828
is_a: CHEBI:15734

[Term]
id: CHEBI:17890
name: tryptophol
alt_id: CHEBI:14451
alt_id: CHEBI:5910
alt_id: CHEBI:24811
def: "An indolyl alcohol that has formula C10H11NO." []
synonym: "2-(indol-3-yl)ethanol" EXACT [ChEBI:]
synonym: "2-(1H-indol-3-yl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1H-indolyl-3-ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "3-(2-hydroxyethyl)indole" EXACT [ChemIDplus:]
synonym: "1H-indole-3-ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "indole-3-ethanol" EXACT [UniProt:]
synonym: "Tryptophol" EXACT [KEGG COMPOUND:]
synonym: "Indole-3-ethanol" EXACT [KEGG COMPOUND:]
synonym: "C10H11NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBBOMCVGYCRMEA-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:142970 "Gmelin Registry Number"
xref: ChemIDplus:526-55-6 "CAS Registry Number"
xref: Beilstein:125553 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:526-55-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00955 "KEGG COMPOUND"
xref: KEGG COMPOUND:526-55-6 "CAS Registry Number"
is_a: CHEBI:38467

[Term]
id: CHEBI:24814
name: indole-3-methanol
alt_id: CHEBI:353232
def: "An indolyl alcohol that has formula C9H9NO." []
synonym: "3-indolylcarbinol" EXACT [ChemIDplus:]
synonym: "1H-indol-3-ylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-hydroxymethylindole" EXACT [ChemIDplus:]
synonym: "indole-3-carbinol" EXACT [ChemIDplus:]
synonym: "indole-3-methanol" EXACT [ChemIDplus:]
synonym: "C9H9NO" RELATED FORMULA [ChEBI:]
synonym: "OCc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVYPNXXAYMYVSP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:1603301 "Gmelin Registry Number"
xref: ChemIDplus:700-06-1 "CAS Registry Number"
xref: Beilstein:121323 "Beilstein Registry Number"
is_a: CHEBI:38467

[Term]
id: CHEBI:43295
name: indoline
alt_id: CHEBI:43292
alt_id: CHEBI:471711
alt_id: CHEBI:33071
def: "An indole that has formula C8H9N." []
synonym: "INDOLINE" EXACT [MSDchem:]
synonym: "dihydroindole" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-1H-indole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9N" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LPAGFVYQRIESJQ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:IDM "MSDchem"
xref: ChEMBL:17378546 "PubMed citation"
xref: Beilstein:111915 "Beilstein Registry Number"
xref: Gmelin:27284 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:496-15-1 "CAS Registry Number"
xref: ChemIDplus:496-15-1 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-isopropylpropan-2-amine" EXACT [IUPAC:]
synonym: "N,N-diisopropyltryptamine" EXACT [ChemIDplus:]
synonym: "N-[2-(1H-indol-3-yl)ethyl]-N-(1-methylethyl)propan-2-amine" EXACT [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" EXACT [ChemIDplus:]
synonym: "C16H24N2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N(CCc1c[nH]c2ccccc12)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRVAAGAZUWXRIP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:185763 "Beilstein Registry Number"
xref: ChemIDplus:14780-24-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WNWJSYYPDDQIQV-JTQLQIEIBV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27162

[Term]
id: CHEBI:48292
name: 5-carboxamidotryptamine
alt_id: CHEBI:121325
def: "A tryptamine that has formula C11H13N3O." []
synonym: "5-Carboxamide tryptamine" EXACT [ChemIDplus:]
synonym: "5-Carboxyamidotryptamine" EXACT [ChemIDplus:]
synonym: "3-(2-aminoethyl)-1H-indole-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-CT" EXACT [IUPHAR:]
synonym: "C11H13N3O" RELATED FORMULA [ChEBI:]
synonym: "NCCc1c[nH]c2ccc(cc12)C(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKZLNEWVIAGNAW-DLGLGFIGCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:74885-09-9 "CAS Registry Number"
xref: Beilstein:6143200 "Beilstein Registry Number"
is_a: CHEBI:27162

[Term]
id: CHEBI:48295
name: alpha-methylserotonin
alt_id: CHEBI:120819
def: "A tryptamine that has formula C11H14N2O." []
synonym: "alpha-methyl-5-HT" EXACT [IUPHAR:]
synonym: "3-(2-aminopropyl)-1H-indol-5-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-methyl-5-hydroxytryptamine" EXACT [ChEBI:]
synonym: "C11H14N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(N)Cc1c[nH]c2ccc(O)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYPCGXKCQDYTFV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:159423 "Beilstein Registry Number"
is_a: CHEBI:27162
relationship: has_role CHEBI:35941

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYPCGXKCQDYTFV-ZETCQYMHBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:6568291 "Beilstein Registry Number"
is_a: CHEBI:48295
relationship: is_enantiomer_of CHEBI:48298

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYPCGXKCQDYTFV-SSDOTTSWBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:6568292 "Beilstein Registry Number"
is_a: CHEBI:48295
relationship: is_enantiomer_of CHEBI:48297

[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" EXACT [ChemIDplus:]
synonym: "DL-3-(2-Aminopropyl)indole" EXACT [ChemIDplus:]
synonym: "alpha-Methyl-3-indoleethanamine" EXACT [NIST Chemistry WebBook:]
synonym: "3-(2-Aminopropyl)indole" EXACT [ChemIDplus:]
synonym: "Indopan" EXACT [ChemIDplus:]
synonym: "alpha-Methyl-1H-indole-3-ethanamine" EXACT [ChemIDplus:]
synonym: "1-(1H-indol-3-yl)propan-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(1H-Indol-3-yl)-2-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "C11H14N2" RELATED FORMULA [ChEBI:]
synonym: "CC(N)Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSQQQURBVYWZKJ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:299-26-3 "CAS Registry Number"
xref: Beilstein:140457 "Beilstein Registry Number"
xref: DrugBank:DB01446 "DrugBank"
xref: NIST Chemistry WebBook:299-26-3 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUWIYJREHSBOEO-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:474843 "Beilstein Registry Number"
is_a: CHEBI:27162

[Term]
id: CHEBI:48558
name: roxindole
alt_id: CHEBI:211270
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" EXACT [IUPHAR:]
synonym: "3-(4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl)-1H-indol-5-ol" EXACT [ChemIDplus:]
synonym: "C23H26N2O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2[nH]cc(CCCCN3CCC(=CC3)c3ccccc3)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGEYJZMMUGWEOT-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112192-04-8 "CAS Registry Number"
xref: Beilstein:5855538 "Beilstein Registry Number"
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:48278
is_a: CHEBI:24828
is_a: CHEBI:36820

[Term]
id: CHEBI:48559
name: phenylindole
synonym: "phenylindoles" EXACT [ChEBI:]
synonym: "phenylindole" EXACT [ChEBI:]
is_a: CHEBI:24828

[Term]
id: CHEBI:48594
name: biindole
synonym: "biindoles" EXACT [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:24828

[Term]
id: CHEBI:48845
name: eseroline
alt_id: CHEBI:216669
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKGWQUVGHPDEBZ-OLZOCXBDBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:469-22-7 "CAS Registry Number"
xref: Beilstein:85274 "Beilstein Registry Number"
relationship: has_role CHEBI:35482
is_a: CHEBI:24828

[Term]
id: CHEBI:50182
name: 3,3'-diindolylmethane
alt_id: CHEBI:486903
def: "An indole that has formula C17H14N2." []
synonym: "3,3'-methylenebis(1H-indole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-methylenebis-1H-indole" EXACT [ChemIDplus:]
synonym: "bis-1H-indol-3-ylmethane" EXACT [ChEBI:]
synonym: "DIM" EXACT [ChEBI:]
synonym: "C17H14N2" RELATED FORMULA [ChemIDplus:]
synonym: "C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFTRKSBEFQDZKX-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12665522 "PubMed citation"
xref: Beilstein:223072 "Beilstein Registry Number"
xref: ChemIDplus:1968-05-4 "CAS Registry Number"
is_a: CHEBI:24828
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:50183

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTFWZOSMUGZKNZ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:471787 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHWDSEPNZDYMNF-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:56480-48-9 "CAS Registry Number"
xref: Beilstein:112260 "Beilstein Registry Number"
is_a: CHEBI:50395

[Term]
id: CHEBI:33067
name: 1H-indol-5-amine
alt_id: CHEBI:281927
def: "An indolamine that has formula C8H8N2." []
synonym: "1H-indol-5-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-aminoindole" EXACT [NIST Chemistry WebBook:]
synonym: "indol-5-ylamine" EXACT [ChemIDplus:]
synonym: "C8H8N2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2[nH]ccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCBIFHNDZBSCEP-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5192-03-0 "CAS Registry Number"
xref: Beilstein:112348 "Beilstein Registry Number"
xref: ChemIDplus:5192-03-0 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C8H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXQAZWIBPGKHOX-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:114969 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01819 "KEGG COMPOUND"
is_a: CHEBI:50395

[Term]
id: CHEBI:51231
name: DAPI
alt_id: CHEBI:174667
def: "An indole that has formula C16H15N5." []
synonym: "4',6-diamidinophenyl-indole" EXACT [ChemIDplus:]
synonym: "2-(4-(aminoiminomethyl)phenyl)-1H-indole-6-carboximidamide" EXACT [ChemIDplus:]
synonym: "2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4',6-diamidino-2-phenylindole" EXACT [ChemIDplus:]
synonym: "C16H15N5" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)c1ccc(cc1)-c2cc3ccc(cc3[nH]2)C(N)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17,19H,18,20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWBHETKCLVMNFS-SYFXXXOBCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3557399 "Beilstein Registry Number"
xref: ChemIDplus:47165-04-8 "CAS Registry Number"
is_a: CHEBI:24828
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52084
name: Indo-1 dye
def: "An indole that has formula C32H31N3O12." []
synonym: "Indo 1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36,38,40,42,44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMHAQOBUZCQMHN-CMFFICLDCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:96314-96-4 "CAS Registry Number"
is_a: CHEBI:24828
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52507
name: haloindole
def: "A compound based on an indole skeleton, containing one or more halogen atoms" []
synonym: "haloindoles" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C8H6ClN" RELATED FORMULA [ChEBI:]
synonym: "Cln1ccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6ClN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZOPRMWFYVGPAI-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1281737 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "N-bromoindole" RELATED [ChEBI:]
synonym: "C8H6BrN" RELATED FORMULA [ChEBI:]
synonym: "Brn1ccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6BrN/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXQJQZOSVMJABL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:6499275 "Beilstein Registry Number"
is_a: CHEBI:52516

[Term]
id: CHEBI:24897
name: isoindoles
is_a: CHEBI:22728

[Term]
id: CHEBI:23528
name: cytochalasin
synonym: "cytochalasins" EXACT [ChEBI:]
is_a: CHEBI:24897

[Term]
id: CHEBI:23527
name: cytochalasin B
is_a: CHEBI:23528

[Term]
id: CHEBI:3654
name: chlorthalidone
alt_id: CHEBI:234333
def: "An isoindole that has formula C14H11ClN2O4S." []
synonym: "2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-1-yl)benzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-oxo-3-(3-sulfamyl-4-chlorophenyl)-3-hydroxyisoindoline" EXACT [ChemIDplus:]
synonym: "Chlorthalidone" EXACT [KEGG COMPOUND:]
synonym: "2-chloro-5-(2,3-dihydro-1-hydroxy-3-oxo-1H-isoindol-1-yl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "3-hydroxy-3-(4-chloro-3-sulfamylphenyl)phthalimidine" EXACT [ChemIDplus:]
synonym: "3-(4'-chloro-3'-sulfamoylphenyl)-3-hydroxyphthalimidine" EXACT [ChemIDplus:]
synonym: "phthalamudine" EXACT [ChemIDplus:]
synonym: "phthalamodine" EXACT [ChemIDplus:]
synonym: "1-keto-3-(3'-sulfamyl-4'-chlorophenyl)-3-hydroxyisoindoline" EXACT [ChemIDplus:]
synonym: "chlorphthalidolone" EXACT [ChemIDplus:]
synonym: "Chlortalidone" EXACT [KEGG COMPOUND:]
synonym: "2-chloro-5-(1-hydroxy-3-oxo-1-isoindolinyl)benzenesulfonamide" EXACT [ChemIDplus:]
synonym: "C14H11ClN2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H,16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JIVPVXMEBJLZRO-QDYITYEQCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:77-36-1 "CAS Registry Number"
xref: Beilstein:312295 "Beilstein Registry Number"
xref: KEGG COMPOUND:77-36-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06908 "KEGG COMPOUND"
is_a: CHEBI:35358
is_a: CHEBI:24897
is_a: CHEBI:36683

[Term]
id: CHEBI:37847
name: imidazopyrazine
synonym: "imidazopyrazines" EXACT [ChEBI:]
synonym: "imidazopyrazine" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:37846
name: imidazo[1,2-a]pyrazine
alt_id: CHEBI:203902
def: "An imidazopyrazine that has formula 6H5N3." []
synonym: "6H5N3" RELATED FORMULA [ChEBI:]
synonym: "c1cn2ccnc2cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBVAHHOKMIRXLP-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:606562 "Beilstein Registry Number"
is_a: CHEBI:37847
is_a: CHEBI:38180
is_a: CHEBI:50893

[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 [UniProt:]
synonym: "Renilla luciferin" EXACT [KEGG COMPOUND:]
synonym: "renillluciferin" EXACT [ChEBI:]
synonym: "C26H21N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cn2c(nc(Cc3ccccc3)c2=O)c(Cc2ccccc2)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KAEGGIFPLJZUOZ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:768360 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00982 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:33853
is_a: CHEBI:37847
relationship: has_role CHEBI:25078

[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: "8-benzyl-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Luciferyl sulfate" EXACT [KEGG COMPOUND:]
synonym: "luciferyl sulfate" EXACT [UniProt:]
synonym: "C26H21N3O5S" RELATED FORMULA [ChEBI:]
synonym: "C26H21N3O6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWTNBXHOBWPZGV-VJSLDGLSCM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02555 "KEGG COMPOUND"
is_a: CHEBI:37839
relationship: has_functional_parent CHEBI:16531


[Term]
id: CHEBI:2311
name: Oplophorus luciferin
synonym: "coelenterazine" EXACT [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" EXACT [ChEBI:]
synonym: "Oplophorus luciferin" EXACT [KEGG COMPOUND:]
synonym: "Oc1ccc(Cc2nc3c(Cc4ccccc4)[nH]c(cn3c2=O)-c2ccc(O)cc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHIPILPTUVMWQT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:902535 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15037 "KEGG COMPOUND"
relationship: has_role CHEBI:25078
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:33853
is_a: CHEBI:37847

[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" EXACT [IUBMB:]
synonym: "watasemiluciferin" EXACT [ChEBI:]
synonym: "Watasenia luciferin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h31,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTGHKNQEZNRQKY-SHHOZWNJCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02894 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:37846
is_a: CHEBI:37919
is_a: CHEBI:37847
relationship: has_functional_parent CHEBI:2311

relationship: has_role CHEBI:25078

[Term]
id: CHEBI:41712
name: 2-hydroperoxycoelenterazine
relationship: has_functional_parent CHEBI:2311
is_a: CHEBI:37847
is_a: CHEBI:35924

[Term]
id: CHEBI:41738
name: 2-hydroxycoelenterazine
is_a: CHEBI:37847
relationship: has_functional_parent CHEBI:2311

[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:37947
name: benzothiazoles
is_a: CHEBI:27171
is_a: CHEBI:38106
is_a: CHEBI:38101

[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:45993
name: benzothiazole
alt_id: CHEBI:568172
alt_id: CHEBI:615596
def: "Fusion product between benzene and thiazole." []
synonym: "1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "BT" EXACT [ChEBI:]
synonym: "1-Thia-3-azaindene" EXACT [ChemIDplus:]
synonym: "Benzothiazol" EXACT [NIST Chemistry WebBook:]
synonym: "BENZOTHIAZOLE" EXACT [MSDchem:]
synonym: "Benzosulfonazole" EXACT [ChemIDplus:]
synonym: "C7H5NS" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc2scnc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOJUPLGTWVMSFF-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: MSDchem:THZ "MSDchem"
xref: ChemIDplus:95-16-9 "CAS Registry Number"
xref: Beilstein:109468 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:95-16-9 "CAS Registry Number"
xref: CiteXplore:18568896 "PubMed citation"
is_a: CHEBI:37947

[Term]
id: CHEBI:115196
name: 2-hydroxybenzothiazole
def: "Benzothiazole substituted with a hydroxy group at the 2-position." []
synonym: "HBT" EXACT [ChEBI:]
synonym: "2-Benzothiazolone" EXACT [ChemIDplus:]
synonym: "2(3H)-Benzothiazolone" EXACT [ChemIDplus:]
synonym: "3H-Benzothiazol-2-one" EXACT [ChEMBL:]
synonym: "2-Benzothiazolol" EXACT [ChemIDplus:]
synonym: "1,3-benzothiazol-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NOS" RELATED FORMULA [ChEBI:]
synonym: "Oc1nc2ccccc2s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEDUAINPPJYDJZ-BGGKNDAXCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:934-34-9 "CAS Registry Number"
xref: CiteXplore:18568896 "PubMed citation"
xref: ChEMBL:9544213 "PubMed citation"
xref: Beilstein:742522 "Beilstein Registry Number"
is_a: CHEBI:45993

[Term]
id: CHEBI:298062
name: 1-methyl-3-oxo-1,3-dihydro-2,1-benzothiazole-5-sulfonamide
alt_id: CHEBI:45540
is_a: CHEBI:37947
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:1217
name: 2-methylthio-1,3-benzothiazole
def: "The methyl thioether of 1,3-benzothiazole-2-thiol" []
synonym: "2-(Methylmercapto)benzothiazole" EXACT [ChemIDplus:]
synonym: "MTBT" EXACT [ChEBI:]
synonym: "2-Methylthiobenzothiazole" EXACT [KEGG COMPOUND:]
synonym: "2-(methylthio)benzothiazole" EXACT [ChemIDplus:]
synonym: "2-(methylsulfanyl)-1,3-benzothiazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H7NS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSc1nc2ccccc2s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTBVIMLZIRIFFR-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:615-22-5 "CAS Registry Number"
xref: CiteXplore:18568896 "PubMed citation"
xref: Beilstein:122357 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:615-22-5 "CAS Registry Number"
xref: KEGG COMPOUND:615-22-5 "CAS Registry Number"
xref: KEGG COMPOUND:C10910 "KEGG COMPOUND"
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:100885
name: 6-hydroxy-1,3-benzothiazole-2-sulfonamide
alt_id: CHEBI:46475
is_a: CHEBI:37947
is_a: CHEBI:35358

[Term]
id: CHEBI:46406
name: 6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione
is_a: CHEBI:37947

[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
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:53239
name: dibenzothiazol-2-yl disulfide
alt_id: CHEBI:576831
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" EXACT [ChemIDplus:]
synonym: "Dibenzoylthiazyl disulfide" EXACT [ChemIDplus:]
synonym: "2,2'-Dibenzothiazyl disulfide" EXACT [ChemIDplus:]
synonym: "Bis(2-benzothiazolyl) disulfide" EXACT [ChemIDplus:]
synonym: "2,2'-Benzothiazyl disulfide" EXACT [ChemIDplus:]
synonym: "Thiofide" EXACT [ChemIDplus:]
synonym: "di(1,3-benzothiazol-2-yl) disulfide" EXACT [ChEBI:]
synonym: "Dibenzothiazolyl disulphide" EXACT [ChemIDplus:]
synonym: "2,2'-dithiobis(1,3-benzothiazole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(benzothiazolyl) disulfide" EXACT [ChemIDplus:]
synonym: "Benzothiazole disulfide" EXACT [ChemIDplus:]
synonym: "2-Mercaptobenzothiazole disulfide" EXACT [ChemIDplus:]
synonym: "MBTS" EXACT [ChEBI:]
synonym: "Dibenzothiazolyl disulfide" EXACT [ChemIDplus:]
synonym: "BTS-SBT" EXACT [ChEBI:]
synonym: "Bis(2-benzothiazyl) disulfide" EXACT [ChemIDplus:]
synonym: "Dibenzothiazyl disulfide" EXACT [ChemIDplus:]
synonym: "C14H8N2S4" RELATED FORMULA [ChEBI:]
synonym: "S(Sc1nc2ccccc2s1)c1nc2ccccc2s1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFZSMODLJJCVPP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:18568896 "PubMed citation"
xref: ChemIDplus:120-78-5 "CAS Registry Number"
xref: Beilstein:0285796 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "o-Sulfobenzoic acid imide" EXACT [ChemIDplus:]
synonym: "1,2-benzisothiazol-3(2H)-one 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzoic sulfimide" EXACT [ChemIDplus:]
synonym: "Saccharimide" EXACT [ChemIDplus:]
synonym: "1,2-Benzisothiazolin-3-one 1,1-dioxide" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-Dihydro-3-oxobenzisosulfonazole" EXACT [ChemIDplus:]
synonym: "Benzoic acid sulfimide" EXACT [ChemIDplus:]
synonym: "Benzosulphimide" EXACT [ChemIDplus:]
synonym: "1,2-Dihydro-2-ketobenzisosulfonazole" EXACT [ChemIDplus:]
synonym: "3-Hydroxybenzisothiazole-S,S-dioxide" EXACT [ChemIDplus:]
synonym: "Benzo-2-sulphimide" EXACT [ChemIDplus:]
synonym: "Benzoylsulfonic Imide" EXACT [ChemIDplus:]
synonym: "1,1-Dioxo-1,2-benzisothiazol-3(2H)-one" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-Dihydro-3-oxobenzisosulphonazole" EXACT [ChemIDplus:]
synonym: "Anhydro-o-sulfaminebenzoic acid" EXACT [ChemIDplus:]
synonym: "Saccharine" EXACT [ChemIDplus:]
synonym: "o-Benzosulfimide" EXACT [ChemIDplus:]
synonym: "o-Sulfobenzimide" EXACT [ChemIDplus:]
synonym: "Saccharin" EXACT [KEGG DRUG:]
synonym: "1,2-Dihydro-2-ketobenzisosulphonazole" EXACT [ChemIDplus:]
synonym: "1,1-Dioxo-1,2-dihydro-benzo[d]isothiazol-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Benzisothiazol-3(2H)-one 1,1-dioxide" EXACT [ChemIDplus:]
synonym: "Benzoic sulphimide" EXACT [ChemIDplus:]
synonym: "o-Benzoic sulfimide" EXACT [ChemIDplus:]
synonym: "C7H5NO3S" RELATED FORMULA [KEGG DRUG:]
synonym: "O=C1NS(=O)(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVHZOJJKTDOEJC-FZOZFQFYCW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01085 "KEGG DRUG"
xref: KEGG DRUG:81-07-2 "CAS Registry Number"
xref: Beilstein:6888 "Beilstein Registry Number"
xref: ChemIDplus:81-07-2 "CAS Registry Number"
xref: Gmelin:4203 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:81-07-2 "CAS Registry Number"
is_a: CHEBI:55505
relationship: has_role CHEBI:50505

[Term]
id: CHEBI:38063
name: quinolizines
is_a: CHEBI:27171

[Term]
id: CHEBI:26516
name: quinolizidines
is_a: CHEBI:38063

[Term]
id: CHEBI:46751
name: quinolizidine
def: "A quinolizidine that has formula C9H17N." []
synonym: "octahydro-2H-quinolizine" EXACT IUPAC_NAME [IUPAC:]
synonym: "norlupinane" EXACT [ChemIDplus:]
synonym: "C9H17N" RELATED FORMULA [ChEBI:]
synonym: "C1CCN2CCCCC2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJPZHJUSICYOIX-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:493-10-7 "CAS Registry Number"
xref: Beilstein:103875 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19N/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9-10H,2-8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVAZQVKYKZTHQP-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:104939 "Beilstein Registry Number"
is_a: CHEBI:26516

[Term]
id: CHEBI:39031
name: perfluoro-4-methylquinolizidine
synonym: "F-4-methyloctahydroquinolizine" EXACT [ChEBI:]
synonym: "FMOQ" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIOCPFVEDHPJES-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:6016986 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:46752
relationship: has_role CHEBI:38849

[Term]
id: CHEBI:38086
name: benzoxathiole
synonym: "benzoxathioles" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "6-Hydroxy-1,3-benzoxathiol-2-one" EXACT [ChemIDplus:]
synonym: "Tioxolon" EXACT [ChEBI:]
synonym: "Thioxolone" EXACT [ChemIDplus:]
synonym: "Thioxalone" EXACT [NIST Chemistry WebBook:]
synonym: "tioxolone" RELATED INN [KEGG DRUG:]
synonym: "tioxolona" EXACT INN [ChemIDplus:]
synonym: "Tioxolonum" EXACT INN [ChemIDplus:]
synonym: "C7H4O3S" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2sc(=O)oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLYPOVJCSQHITR-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:136261 "Beilstein Registry Number"
xref: CiteXplore:1650428 "PubMed citation"
xref: KEGG DRUG:D07211 "KEGG DRUG"
xref: NIST Chemistry WebBook:4991-65-5 "CAS Registry Number"
xref: ChemIDplus:4991-65-5 "CAS Registry Number"
is_a: CHEBI:38086
relationship: has_role CHEBI:59010

[Term]
id: CHEBI:37942
name: thienopyridine
synonym: "thienopyridines" EXACT [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" EXACT [ChEBI:]
synonym: "clopidogrelum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKTWGGQPFAXNFI-HNNXBMFYBE" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00758 "DrugBank"
xref: Patent:US4847265 "Patent"
xref: Beilstein:8151914 "Beilstein Registry Number"
xref: Patent:EP281459 "Patent"
xref: Patent:EP99802 "Patent"
xref: Patent:US4529596 "Patent"
xref: ChemIDplus:113665-84-2 "CAS Registry Number"
is_a: CHEBI:37942
is_a: CHEBI:36683
relationship: has_role CHEBI:50427

[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" EXACT [ChEBI:]
synonym: "benzodiazepines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
relationship: has_role CHEBI:50268

[Term]
id: CHEBI:35500
name: 1,4-benzodiazepinone
synonym: "1,4-benzodiazepinones" EXACT [ChEBI:]
is_a: CHEBI:22720

[Term]
id: CHEBI:49575
name: diazepam
alt_id: CHEBI:49574
alt_id: CHEBI:4494
alt_id: CHEBI:100721
def: "A 1,4-benzodiazepinone that has formula C16H13ClN2O." []
synonym: "Diazepam" EXACT [KEGG COMPOUND:]
synonym: "7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl diazepinone" EXACT [ChemIDplus:]
synonym: "7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "Valium" EXACT [ChemIDplus:]
synonym: "C16H13ClN2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAOVKJBEBIDNHE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MSDchem:DZP "MSDchem"
xref: Beilstein:754371 "Beilstein Registry Number"
xref: KEGG DRUG:D00293 "KEGG DRUG"
xref: KEGG COMPOUND:439-14-5 "CAS Registry Number"
xref: Gmelin:124061 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:439-14-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06948 "KEGG COMPOUND"
xref: ChemIDplus:439-14-5 "CAS Registry Number"
is_a: CHEBI:35500
relationship: has_role CHEBI:35474
relationship: has_role CHEBI:35623
relationship: has_role CHEBI:35717
is_a: CHEBI:36683

[Term]
id: CHEBI:52993
name: lormetazepam
alt_id: CHEBI:31782
alt_id: CHEBI:127028
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-chlorpophenyl group at the 5-position and a chloro substituent at the 7-position." []
synonym: "O-Chlorooxazepam" EXACT [DrugBank:]
synonym: "O-Chloroxazepam" EXACT [ChemIDplus:]
synonym: "Methyllorazepam" EXACT [ChemIDplus:]
synonym: "N-Methyllorazepam" EXACT [ChemIDplus:]
synonym: "Loramet (TN)" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Lorazepam" EXACT [DrugBank:]
synonym: "(+-)-Lorazepam" EXACT [DrugBank:]
synonym: "lormetazepamum" EXACT 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" EXACT [ChemIDplus:]
synonym: "7-Chloro-5-(o-chlorophenyl)-1,3-dihydro-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one" EXACT [NIST Chemistry WebBook:]
synonym: "C16H12Cl2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJIKWRGCXUCUIG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00186 "DrugBank"
xref: Patent:US3296249 "Patent"
xref: ChemIDplus:848-75-9 "CAS Registry Number"
xref: Beilstein:759821 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:848-75-9 "CAS Registry Number"
xref: Patent:BE621819 "Patent"
xref: KEGG DRUG:848-75-9 "CAS Registry Number"
xref: KEGG DRUG:D01657 "KEGG DRUG"
is_a: CHEBI:35500
is_a: CHEBI:36683
relationship: has_role CHEBI:35717

[Term]
id: CHEBI:111762
name: nordazepam
alt_id: CHEBI:7624
is_a: CHEBI:35500
is_a: CHEBI:36683

[Term]
id: CHEBI:7823
name: oxazepam
alt_id: CHEBI:116506
def: "A 1,4-benzodiazepinone that has formula C15H11ClN2O2." []
synonym: "Serax" EXACT [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" EXACT [ChemIDplus:]
synonym: "Tazepam" EXACT [ChemIDplus:]
synonym: "(+-)-Oxazepam" EXACT [ChemIDplus:]
synonym: "C15H11ClN2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADIMAYPTOBDMTL-HCKMINDGCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:604-75-1 "CAS Registry Number"
xref: ChemIDplus:604-75-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07359 "KEGG COMPOUND"
is_a: CHEBI:35500
is_a: CHEBI:36683

[Term]
id: CHEBI:3611
name: chlordiazepoxide
alt_id: CHEBI:102431
alt_id: CHEBI:369186
synonym: "chlordiazepoxide" RELATED INN [ChemIDplus:]
synonym: "methaminodiazepoxide" EXACT [ChemIDplus:]
synonym: "chlordiazepoxidum" EXACT INN [ChemIDplus:]
synonym: "Multum" EXACT BRAND_NAME [DrugBank:]
synonym: "Libritabs" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Silibrin" EXACT BRAND_NAME [DrugBank:]
synonym: "7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Helogaphen" EXACT BRAND_NAME [DrugBank:]
synonym: "CDP" RELATED [NIST Chemistry WebBook:]
synonym: "7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlordiazepoxide base" EXACT [DrugBank:]
synonym: "clopoxide" EXACT [NIST Chemistry WebBook:]
synonym: "Risolid" EXACT BRAND_NAME [DrugBank:]
synonym: "Tropium" EXACT BRAND_NAME [ChemIDplus:]
synonym: "C16H14ClN3O" RELATED FORMULA [KEGG DRUG:]
xref: ChemIDplus:58-25-3 "CAS Registry Number"
xref: KEGG DRUG:D00267 "KEGG DRUG"
xref: NIST Chemistry WebBook:58-25-3 "CAS Registry Number"
xref: Beilstein:550356 "Beilstein Registry Number"
xref: DrugBank:DB00475 "DrugBank"
xref: Patent:US2893992 "Patent"
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" EXACT [ChEBI:]
synonym: "benzazepine" EXACT [ChEBI:]
synonym: "benzoazepines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:5002
name: fenoldopam
alt_id: CHEBI:119278
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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVURRHSHRRELCG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67227-56-9 "CAS Registry Number"
xref: DrugBank:DB00800 "DrugBank"
xref: Patent:DE2751258 "Patent"
xref: Patent:US4197297 "Patent"
xref: KEGG COMPOUND:C07693 "KEGG COMPOUND"
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:35569
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "cevimelinum" EXACT INN [WHO MedNet:]
synonym: "cevimelina" EXACT INN [WHO MedNet:]
synonym: "C10H17NOS" RELATED FORMULA [KEGG DRUG:]
synonym: "CC1O[C@@]2(CS1)CN3CCC2CC3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUTYZMFRCNBCHQ-LHIURRSHBG" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07667 "KEGG DRUG"
xref: DrugBank:DB00185 "DrugBank"
xref: ChemIDplus:107233-08-9 "CAS Registry Number"
is_a: CHEBI:26518
relationship: has_role CHEBI:38325

[Term]
id: CHEBI:38192
name: pyranopyridine
synonym: "pyranopyridines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104
is_a: CHEBI:38101

[Term]
id: CHEBI:38197
name: furopyridine
synonym: "furopyridines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:38295
name: azabicycloalkane
synonym: "azabicycloalkanes" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:18945
name: diazabicyclononane
synonym: "1,5-diazabicyclononane" EXACT [ChEBI:]
synonym: "diazabicyclononanes" EXACT [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" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,5-Diazabicyclo(3.3.1)nonane" EXACT [ChemIDplus:]
synonym: "C7H14N2" RELATED FORMULA [ChemIDplus:]
synonym: "C1CN2CCCN(C1)C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N2/c1-3-8-5-2-6-9(4-1)7-8/h1-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYTQTNKKOHXGKR-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:281-17-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:281-17-4 "CAS Registry Number"
xref: Beilstein:605609 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,5-diazabicyclo[3.2.2]nonane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H14N2" RELATED FORMULA [ChEBI:]
synonym: "C1CN2CCN(C1)CC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N2/c1-2-8-4-6-9(3-1)7-5-8/h1-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYQFUHFIBUCCMI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:283-47-6 "CAS Registry Number"
xref: Beilstein:104325 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:283-47-6 "CAS Registry Number"
is_a: CHEBI:18945

[Term]
id: CHEBI:38296
name: cyclopentapyrrole
synonym: "cyclopentapyrroles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38297
name: thiabicycloalkane
synonym: "thiabicycloalkanes" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "6-propylpiperonyl butyl diethylene glycol ether" EXACT [NIST Chemistry WebBook:]
synonym: "(3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether" EXACT [NIST Chemistry WebBook:]
synonym: "2-(2-butoxyethoxy)ethyl 6-propylpiperonyl ether" EXACT [ChemIDplus:]
synonym: "(butylcarbityl)(6-propylpiperonyl)ether" EXACT [ChemIDplus:]
synonym: "butyl carbitol 6-propylpiperonyl ether" EXACT [ChemIDplus:]
synonym: "alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole" EXACT [NIST Chemistry WebBook:]
synonym: "C19H30O5" RELATED FORMULA [ChemIDplus:]
synonym: "CCCCOCCOCCOCc1cc2OCOc2cc1CCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIPWRIJSWJWJAI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:288063 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:51-03-6 "CAS Registry Number"
xref: ChemIDplus:51-03-6 "CAS Registry Number"
relationship: has_role CHEBI:25943
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" EXACT [ChemIDplus:]
synonym: "3,4-methylenedioxybenzene" EXACT [ChemIDplus:]
synonym: "1,3-dioxaindan" EXACT [NIST Chemistry WebBook:]
synonym: "2H-1,3-benzodioxole" EXACT [ChemIDplus:]
synonym: "1,2-(methylenedioxy)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "C7H6O2" RELATED FORMULA [ChEBI:]
synonym: "C1Oc2ccccc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTNJQNQLEGKTGD-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:115506 "Beilstein Registry Number"
xref: ChemIDplus:274-09-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:274-09-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O2/c1-2-4-7-6(3-1)5-8-9-7/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPPHMBKSJVDIFZ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38733

[Term]
id: CHEBI:144920
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
alt_id: CHEBI:41488
is_a: CHEBI:48346
is_a: CHEBI:38298

[Term]
id: CHEBI:22715
name: benzimidazoles
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:27822
name: 2-aminobenzimidazole
alt_id: CHEBI:19467
alt_id: CHEBI:1016
alt_id: CHEBI:212256
def: "A benzimidazolamine pesticide that has formula C7H7N3." []
synonym: "Benzimidazol-2-ylamine" EXACT [ChemIDplus:]
synonym: "1H-benzimidazol-2-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iminobenzimidazoline" EXACT [ChemIDplus:]
synonym: "2-Aminobenzimidazole" EXACT [KEGG COMPOUND:]
synonym: "C7H7N3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2ccccc2[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/f/h9H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWYUFVNJZUSCSM-ZLUQDFOACF" EXACT InChIKey [ChEBI:]
xref: Beilstein:116525 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:934-32-7 "CAS Registry Number"
xref: ChemIDplus:934-32-7 "CAS Registry Number"
xref: KEGG COMPOUND:934-32-7 "CAS Registry Number"
xref: KEGG COMPOUND:C10901 "KEGG COMPOUND"
is_a: CHEBI:46984
is_a: CHEBI:22715

[Term]
id: CHEBI:23809
name: dimethylbenzimidazole
synonym: "dimethylbenzimidazoles" EXACT [ChEBI:]
is_a: CHEBI:22715

[Term]
id: CHEBI:15890
name: 5,6-dimethylbenzimidazole
alt_id: CHEBI:42126
alt_id: CHEBI:14172
alt_id: CHEBI:4620
alt_id: CHEBI:362011
alt_id: CHEBI:20516
def: "A dimethylbenzimidazole that has formula C9H10N2." []
synonym: "Dimedazole" EXACT [ChemIDplus:]
synonym: "Dimesol" EXACT [ChemIDplus:]
synonym: "Dimezol" EXACT [ChemIDplus:]
synonym: "Dimedazol" EXACT [ChemIDplus:]
synonym: "5,6-dimethyl-1H-benzimidazole" EXACT IUPAC_NAME [IUPAC:]
synonym: "5,6-DIMETHYLBENZIMIDAZOLE" EXACT [MSDchem:]
synonym: "5,6-Dimethylbenzimidazole" EXACT [KEGG COMPOUND:]
synonym: "Dimethylbenzimidazole" EXACT [KEGG COMPOUND:]
synonym: "C9H10N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc[nH]c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJUQGASMPRMWIW-KZFATGLACV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:582-60-5 "CAS Registry Number"
xref: Gmelin:279255 "Gmelin Registry Number"
xref: Beilstein:116595 "Beilstein Registry Number"
xref: MSDchem:DMD "MSDchem"
xref: KEGG COMPOUND:C03114 "KEGG COMPOUND"
xref: KEGG COMPOUND:582-60-5 "CAS Registry Number"
is_a: CHEBI:23809

[Term]
id: CHEBI:46884
name: bibenzimidazole
synonym: "bibenzimidazoles" EXACT [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:22715

[Term]
id: CHEBI:34892
name: nocodazole
alt_id: CHEBI:105575
def: "A thiophene that has formula C14H11N3O3S." []
synonym: "nocodazol" EXACT INN [ChemIDplus:]
synonym: "N-(5-(2-thenoyl)-2-benzimidazolyl)carbamic acid methyl ester" EXACT [ChemIDplus:]
synonym: "methyl [5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl (5-(2-thienylcarbonyl))-1H-benzimidazole-2-ylcarbamate" EXACT [ChemIDplus:]
synonym: "Nocodazole" EXACT [KEGG COMPOUND:]
synonym: "nocodazole" RELATED INN [KEGG DRUG:]
synonym: "nocodazolum" EXACT INN [ChemIDplus:]
synonym: "(5-(2-thienylcarbonyl)-1H-benzimidazol-2-yl)-carbamic acid  methyl ester" EXACT [ChemIDplus:]
synonym: "C14H11N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYRVNWMVYQXFEU-KJQBJTEXCI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D05197 "KEGG DRUG"
xref: KEGG COMPOUND:31430-18-9 "CAS Registry Number"
xref: ChemIDplus:31430-18-9 "CAS Registry Number"
xref: Beilstein:1085978 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13719 "KEGG COMPOUND"
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" EXACT INN [ChemIDplus:]
synonym: "pantoprazolum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQPSEEYGBUAQFF-UYBDAZJACX" EXACT InChIKey [ChEBI:]
xref: Beilstein:5361474 "Beilstein Registry Number"
xref: Patent:US4758579 "Patent"
xref: DrugBank:DB00213 "DrugBank"
xref: KEGG DRUG:D05353 "KEGG DRUG"
xref: KEGG COMPOUND:C11806 "KEGG COMPOUND"
xref: ChemIDplus:102625-70-7 "CAS Registry Number"
xref: Patent:EP166287 "Patent"
relationship: has_role CHEBI:49201
relationship: has_role CHEBI:49200
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" EXACT INN [ChemIDplus:]
synonym: "esomeprazolum" EXACT INN [ChEBI:]
synonym: "(-)-Omeprazole" EXACT [ChemIDplus:]
synonym: "(S)-Omeprazole" EXACT [ChemIDplus:]
synonym: "C17H19N3O3S" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUBDBMMJDZJVOS-MZXKPBDADH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119141-88-7 "CAS Registry Number"
xref: DrugBank:DB00736 "DrugBank"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEYBXKVTQOEUTP-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:5363425 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:7915
is_a: CHEBI:22715

[Term]
id: CHEBI:38485
name: indolizines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38522
name: pyrrolizines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38530
name: quinazolines
is_a: CHEBI:27171

[Term]
id: CHEBI:38593
name: fenazaquin
alt_id: CHEBI:487915
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" EXACT [ChemIDplus:]
synonym: "C20H22N2O" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMYHGDXADUDKCQ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8331263 "Beilstein Registry Number"
xref: ChemIDplus:120928-09-8 "CAS Registry Number"
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:38498
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: "[6,7-Bis-(2-methoxy-ethoxy)-quinazolin-4-yl]-(3-ethynyl-phenyl)-amine" EXACT [ChEMBL:]
synonym: "N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Erlotinib" EXACT INN [KEGG DRUG:]
synonym: "C22H23N3O4" RELATED FORMULA [ChEBI:]
synonym: "COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAKJLRGGTJKAMG-LNNLXFCOCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8798958 "Beilstein Registry Number"
xref: ChEMBL:12270171 "PubMed citation"
xref: ChEMBL:17983745 "PubMed citation"
xref: ChEMBL:16480284 "PubMed citation"
xref: KEGG DRUG:D07907 "KEGG DRUG"
xref: ChEMBL:17889528 "PubMed citation"
xref: KEGG DRUG:183321-74-6 "CAS Registry Number"
xref: ChEMBL:15711537 "PubMed citation"
xref: ChEMBL:14684309 "PubMed citation"
xref: DrugBank:DB00530 "DrugBank"
xref: ChemIDplus:183321-74-6 "CAS Registry Number"
xref: DrugBank:183321-74-6 "CAS Registry Number"
xref: MSDchem:AQ4 "MSDchem"
is_a: CHEBI:38530
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:37699

[Term]
id: CHEBI:38606
name: cyclopentapyran
synonym: "cyclopentapyrans" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:38669
name: pyrazolopyrimidine
synonym: "pyrazolopyrimidines" EXACT [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" EXACT [ChemIDplus:]
synonym: "1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Oxipurinol" EXACT [KEGG COMPOUND:]
synonym: "Oxypurinol" EXACT [KEGG COMPOUND:]
synonym: "Alloxanthine" EXACT [KEGG COMPOUND:]
synonym: "C5H4N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1[nH]c2[nH]ncc2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/f/h7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXNFUBHNUDHIGC-XRCGAZDNCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:139956 "Beilstein Registry Number"
xref: KEGG DRUG:D02365 "KEGG DRUG"
xref: ChemIDplus:2465-59-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07599 "KEGG COMPOUND"
xref: KEGG COMPOUND:2465-59-0 "CAS Registry Number"
is_a: CHEBI:38669
relationship: has_role CHEBI:35634

[Term]
id: CHEBI:39506
name: 7-isobutyl-5-methyl-2-(1-naphthylmethyl)-3-(4-pyridyl)alloxanthine
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 [MSDchem:]
synonym: "CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccccc3)c2c(=O)n(C)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C27H26N4O2/c1-18(2)16-30-25-23(26(32)29(3)27(30)33)24(20-11-5-4-6-12-20)31(28-25)17-21-14-9-13-19-10-7-8-15-22(19)21/h4-15,18H,16-17H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BORASKOCGZKCIB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MSDchem:003 "MSDchem"
relationship: has_functional_parent CHEBI:28315

[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:207975
name: 1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
alt_id: CHEBI:45103
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: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: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 [MSDchem:]
synonym: "7-hydroxy-3H-pyrazolo[4,3-d]pyrimidine" EXACT [ChEBI:]
synonym: "C5H4N4O" RELATED FORMULA [MSDchem:]
synonym: "Oc1ncnc2CN=Nc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGCXIHWGXUQTCQ-KZFATGLACB" EXACT InChIKey [ChEBI:]
xref: Beilstein:8974948 "Beilstein Registry Number"
xref: MSDchem:PPO "MSDchem"
is_a: CHEBI:38669

[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: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)C5CCCC5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H,18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVRXTLZYXZNATH-VNHAUOCNCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38669
relationship: has_role CHEBI:50914
relationship: has_role CHEBI:38637
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" EXACT [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" EXACT [ChEBI:]
synonym: "C20H21N5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDQXJQSQYMMKRA-QVUQFMIFCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8278642 "Beilstein Registry Number"
xref: SUBMITTER:221244-14-0 "CAS Registry Number"
is_a: CHEBI:38669
relationship: has_role CHEBI:38637

[Term]
id: CHEBI:52310
name: 1-NA-PP1
alt_id: CHEBI:530646
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" EXACT [ChEBI:]
synonym: "4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine" EXACT [SUBMITTER:]
synonym: "C19H19N5" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSHQBIXMLULFEV-HPHMPNDVCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:8275174 "Beilstein Registry Number"
xref: SUBMITTER:221243-82-9 "CAS Registry Number"
is_a: CHEBI:38669
relationship: has_role CHEBI:38637

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUNXMJYCHXQEGX-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00530 "KEGG DRUG"
xref: KEGG DRUG:151319-34-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07484 "KEGG COMPOUND"
xref: Beilstein:8153844 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:151319-34-5 "CAS Registry Number"
xref: ChemIDplus:151319-34-5 "CAS Registry Number"
xref: DrugBank:DB00962 "DrugBank"
xref: KEGG COMPOUND:151319-34-5 "CAS Registry Number"
xref: DrugBank:151319-34-5 "CAS Registry Number"
xref: Patent:US4626538 "Patent"
is_a: CHEBI:38669
is_a: CHEBI:18379
relationship: has_role CHEBI:35623
relationship: has_role CHEBI:35488
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:35474

[Term]
id: CHEBI:38670
name: pyrrolopyrimidine
synonym: "pyrrolopyrimidines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:17433
name: queuine
alt_id: CHEBI:8709
alt_id: CHEBI:14998
alt_id: CHEBI:26487
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: "queuine" EXACT [UniProt:]
synonym: "7-(3,4-trans-4,5-cis-dihydroxy-1-cyclopenten-3-ylaminomethyl)-7-deazaguanine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h15,17H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WYROLENTHWJFLR-GJWHZQJUDB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:72496-59-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01449 "KEGG COMPOUND"
is_a: CHEBI:38670

[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
relationship: has_functional_parent CHEBI:44976
is_a: CHEBI:38670
is_a: CHEBI:48395

[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:45075
name: 7-cyano-7-deazaguanine
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" EXACT [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" EXACT [MSDchem:]
synonym: "7-CN-7-deazaG" EXACT [ChEBI:]
synonym: "C7H5N5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)/f/h10,12H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMKSMYDYKXQYRV-NKUVXRGSCW" EXACT InChIKey [ChEBI:]
xref: MSDchem:PQ0 "MSDchem"
xref: Beilstein:5022878 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15996 "KEGG COMPOUND"
is_a: CHEBI:38670
is_a: CHEBI:18379

[Term]
id: CHEBI:45126
name: 7-aminomethyl-7-deazaguanine
def: "A pyrrolopyrimidine that has formula C7H9N5O." []
synonym: "7-DEAZA-7-AMINOMETHYL-GUANINE" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h10,12H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEYMBLGOKYDGLZ-NKUVXRGSCK" EXACT InChIKey [ChEBI:]
xref: MSDchem:PRF "MSDchem"
xref: KEGG COMPOUND:C16675 "KEGG COMPOUND"
xref: Beilstein:521890 "Beilstein Registry Number"
is_a: CHEBI:38670
relationship: is_conjugate_base_of CHEBI:58703

[Term]
id: CHEBI:464747
name: 2-amino-3,5-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
alt_id: CHEBI:40308
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" EXACT [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
alt_id: CHEBI:106914
def: "A benzothiophene that has formula C28H27NO4S." []
synonym: "Raloxifene" EXACT [KEGG COMPOUND:]
synonym: "LY 139481" EXACT [KEGG COMPOUND:]
synonym: "[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl][4-(2-piperidin-1-ylethoxy)phenyl]methanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "raloxifene" RELATED INN [ChemIDplus:]
synonym: "raloxifeno" EXACT INN [ChemIDplus:]
synonym: "raloxifene" RELATED INN [ChEBI:]
synonym: "(2-(4-Hydroxyphenyl)-6-hydroxybenzo(b)thien-3-yl)(4-(2-(1-piperidinyl)ethoxy)phenyl)methanone" EXACT [ChemIDplus:]
synonym: "raloxifenum" EXACT INN [ChemIDplus:]
synonym: "C28H27NO4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZUITABIAKMVPG-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00481 "DrugBank"
xref: ChemIDplus:84449-90-1 "CAS Registry Number"
xref: Patent:EP62503 "Patent"
xref: Beilstein:4890356 "Beilstein Registry Number"
xref: Patent:US4418068 "Patent"
xref: KEGG COMPOUND:C07228 "KEGG COMPOUND"
is_a: CHEBI:38767
relationship: has_role CHEBI:50646
relationship: has_role CHEBI:50739

[Term]
id: CHEBI:38768
name: phthalazines
is_a: CHEBI:27171
is_a: CHEBI:38101

[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" EXACT [ChemIDplus:]
synonym: "DICA" EXACT [ChemIDplus:]
synonym: "lonidamine" RELATED INN [ChemIDplus:]
synonym: "1-(2,4-dichlorobenzyl)-1H-indazole-3-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "lonidaminum" EXACT INN [ChemIDplus:]
synonym: "lonidamina" EXACT INN [ChemIDplus:]
synonym: "1-(2,4-dichlorbenzyl)-indazole-3-carboxylic acid" EXACT [ChemIDplus:]
synonym: "Doridamina" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Lonidamin" EXACT [ChEBI:]
synonym: "C15H10Cl2N2O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDRYRZXSPDWGEB-UYBDAZJACL" EXACT InChIKey [ChEBI:]
xref: Beilstein:894483 "Beilstein Registry Number"
xref: Patent:DE2310031 "Patent"
xref: Patent:US3895026 "Patent"
xref: ChemIDplus:50264-69-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "hydroxyquinoxaline" EXACT [ChEBI:]
is_a: CHEBI:38771

[Term]
id: CHEBI:37940
name: cyclopentapyridine
synonym: "cyclopentapyridines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:38932
name: pyridopyrimidine
synonym: "pyridopyrimidines" EXACT [ChEBI:]
synonym: "pyridopyrimidine" EXACT [ChEBI:]
is_a: CHEBI:27171

[Term]
id: CHEBI:49791
name: PD173955
alt_id: CHEBI:38931
alt_id: CHEBI:459195
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" EXACT [ChEBI:]
synonym: "6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE" EXACT [MSDchem:]
synonym: "C21H16Cl2N4OS" RELATED FORMULA [ChEBI:]
synonym: "CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAARYSWULJUGST-LNNLXFCOCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:10596453 "Beilstein Registry Number"
xref: MSDchem:P17 "MSDchem"
relationship: has_role CHEBI:38637
is_a: CHEBI:38932
is_a: CHEBI:35683
is_a: CHEBI:36683

[Term]
id: CHEBI:39079
name: linkable PD173955 analogue
synonym: "2-{[3-(aminomethyl)phenyl]amino}-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C21H17Cl2N5O" RELATED FORMULA [ChEBI:]
synonym: "Cn1c2nc(Nc3cccc(CN)c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUQCXBVHWKCTQL-HXTKINSTCV" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:49791

[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:177678
name: 5-methyl-6-\{[methyl(3,4,5-trimethoxyphenyl)amino]methyl\}pyrido[2,3-d]pyrimidine-2,4-diamine
alt_id: CHEBI:41589
is_a: CHEBI:38932

[Term]
id: CHEBI:147205
name: N(6)-methyl-N(6)-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
alt_id: CHEBI:42232
is_a: CHEBI:38932

[Term]
id: CHEBI:147404
name: N(6)-(3,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
alt_id: CHEBI:41660
is_a: CHEBI:38932

[Term]
id: CHEBI:101915
name: 6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
alt_id: CHEBI:44155
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:283155
name: 6-(2,6-dichlorophenyl)-2-\{[3-(hydroxymethyl)phenyl]amino\}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
alt_id: CHEBI:47601
is_a: CHEBI:38932
is_a: CHEBI:36683

[Term]
id: CHEBI:147163
name: N(6)-(2,5-dimethoxybenzyl)-N(6)-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
alt_id: CHEBI:45263
is_a: CHEBI:38932

[Term]
id: CHEBI:39305
name: imidazodiazepine
synonym: "imidazodiazepines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:39306
name: pyrimidodiazepine
synonym: "pyrimidodiazepines" EXACT [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:26449
alt_id: CHEBI:8679
is_a: CHEBI:39306

[Term]
id: CHEBI:39307
name: benzazocine
synonym: "benzazocines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:46671
name: benzoxathiin
synonym: "benzoxathiins" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:434474
name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1-prop-2-en-1-yl-1H-pyrazolo[3,4-c]pyridazin-3-amine
alt_id: CHEBI:42459
is_a: CHEBI:46699
is_a: CHEBI:48383

[Term]
id: CHEBI:530594
name: 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-amine
alt_id: CHEBI:42663
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" EXACT [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-" EXACT [ChemIDplus:]
synonym: "2-Methylbenzoxazol" EXACT [ChemIDplus:]
synonym: "C8H7NO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "Cc1nc2ccccc2o1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQSHFKPKFISSNM-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:95-21-6 "CAS Registry Number"
xref: Patent:US5151523 "Patent"
xref: Beilstein:112297 "Beilstein Registry Number"
xref: ChemIDplus:95-21-6 "CAS Registry Number"
is_a: CHEBI:51548
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51549
name: benzisoxazole
def: "Compounds based on a fused 1,2-oxazole and benzene bicyclic ring skeleton." []
synonym: "benzisoxazoles" EXACT [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: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" EXACT [ChemIDplus:]
synonym: "1-(1,2-benzisoxazol-3-yl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "zonisamidum" EXACT INN [DrugBank:]
synonym: "1,2-Benzisoxazole-3-methanesulfonamide" EXACT [ChemIDplus:]
synonym: "zonisamida" EXACT INN [DrugBank:]
synonym: "Benzo[d]isoxazol-3-yl-methanesulfonamide" EXACT [ChEMBL:]
synonym: "C8H8N2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)Cc1noc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)/f/h9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBQNRHZMVUUOMG-JSGPKCTECW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07504 "KEGG COMPOUND"
xref: ChemIDplus:68291-97-4 "CAS Registry Number"
xref: Patent:JP7877057 "Patent"
xref: Patent:US4172896 "Patent"
xref: KEGG DRUG:D00538 "KEGG DRUG"
xref: KEGG DRUG:68291-97-4 "CAS Registry Number"
xref: DrugBank:DB00909 "DrugBank"
xref: KEGG COMPOUND:68291-97-4 "CAS Registry Number"
xref: DrugBank:68291-97-4 "CAS Registry Number"
xref: Beilstein:1077076 "Beilstein Registry Number"
is_a: CHEBI:51545
is_a: CHEBI:35358
relationship: has_role CHEBI:35623
relationship: has_role CHEBI:22586
relationship: has_role CHEBI:35470
relationship: has_role CHEBI:50267

[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: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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGKNWOSSPKNVCS-YGPBECBDCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1081824 "Beilstein Registry Number"
xref: ChemIDplus:33215-54-2 "CAS Registry Number"
is_a: CHEBI:51546
is_a: CHEBI:35358

[Term]
id: CHEBI:46733
name: oxabicycloalkane
synonym: "oxabicycloalkanes" EXACT [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:46746
name: triazolopyridine
synonym: "triazolopyridines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46771
name: pyrrolopyridine
synonym: "pyrrolopyridines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46829
name: benzoxadiazole
synonym: "benzoxadiazoles" EXACT [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" EXACT [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(c2nonc12)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIOHDRVBBRICQL-GPQMBLKYCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46829
relationship: has_role CHEBI:51217

[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" EXACT [ChemIDplus:]
synonym: "6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]hexanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "NBD-X" EXACT [ChEBI:]
synonym: "6-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]hexanoic acid" EXACT [ChEBI:]
synonym: "Nbd-amha" EXACT [ChemIDplus:]
synonym: "C12H14N4O5" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)CCCCCNc1ccc([N+]([O-])=O)c2nonc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJFNQJJTTPMBIL-HCKMINDGCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88235-25-0 "CAS Registry Number"
is_a: CHEBI:46829
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZFKJMWBKTUNJS-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18378-20-6 "CAS Registry Number"
xref: Beilstein:1148439 "Beilstein Registry Number"
is_a: CHEBI:46829
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:46866
name: pyrrolopyrazole
synonym: "pyrrolopyrazoles" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:46869
name: indenopyrazole
synonym: "indenopyrazoles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46899
name: benzothiazine
synonym: "benzothiazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:46906
name: imidazotriazine
synonym: "imidazotriazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:46908
name: imidazopyridine
synonym: "imidazopyridines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:10125
name: zolpidem
alt_id: CHEBI:180965
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" EXACT [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" EXACT INN [DrugBank:]
synonym: "C19H21N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAFYATHCZYHLPB-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07219 "KEGG COMPOUND"
xref: Patent:EP50563 "Patent"
xref: KEGG DRUG:D08690 "KEGG DRUG"
xref: NIST Chemistry WebBook:82626-48-0 "CAS Registry Number"
xref: KEGG DRUG:82626-48-0 "CAS Registry Number"
xref: Beilstein:4355785 "Beilstein Registry Number"
xref: KEGG COMPOUND:82626-48-0 "CAS Registry Number"
xref: DrugBank:82626-48-0 "CAS Registry Number"
xref: Patent:US4382938 "Patent"
xref: DrugBank:DB00425 "DrugBank"
xref: ChemIDplus:82626-48-0 "CAS Registry Number"
is_a: CHEBI:46908
relationship: has_role CHEBI:35488
relationship: has_role CHEBI:51373
relationship: has_role CHEBI:35717

[Term]
id: CHEBI:46910
name: furopyrimidine
synonym: "furopyrimidines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:46956
name: thiazolopyridine
synonym: "thiazolopyridines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:46969
name: benzoxazine
synonym: "benzoxazines" EXACT [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" EXACT [ChemIDplus:]
synonym: "Methyl-N-carboxyanthranilic anhydride" EXACT [ChemIDplus:]
synonym: "1-methyl-3,1-benzoxazine-2,4-dione" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJMRWDHBVCNLTQ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:383957 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:10328-92-4 "CAS Registry Number"
xref: ChemIDplus:10328-92-4 "CAS Registry Number"
is_a: CHEBI:46969

[Term]
id: CHEBI:46977
name: thienothiazine
synonym: "thienothiazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[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:297751
name: 2-(3-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
alt_id: CHEBI:40722
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:3176
name: brinzolamide
alt_id: CHEBI:599709
alt_id: CHEBI:177103
alt_id: CHEBI:621996
alt_id: CHEBI:574839
alt_id: CHEBI:620225
alt_id: CHEBI:596815
alt_id: CHEBI:499968
alt_id: CHEBI:466278
alt_id: CHEBI:396958
def: "A thienothiazine that has formula C12H21N3O5S3." []
synonym: "Brinzolamide" EXACT [KEGG COMPOUND:]
synonym: "Azopt" EXACT [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: "C12H21N3O5S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCRKCZRJWPKOAR-GJNNDHFQDN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:138890-62-7 "CAS Registry Number"
xref: KEGG DRUG:D00652 "KEGG DRUG"
xref: KEGG COMPOUND:C07760 "KEGG COMPOUND"
xref: KEGG COMPOUND:138890-62-7 "CAS Registry Number"
xref: Beilstein:9651552 "Beilstein Registry Number"
relationship: has_role CHEBI:39456
relationship: has_role CHEBI:23018
is_a: CHEBI:35358
is_a: CHEBI:46977

[Term]
id: CHEBI:43411
name: 3,4-didehydro-N(4)-deethylbrinzolamide
synonym: "4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE" EXACT [MSDchem:]
synonym: "C10H15N3O5S3" RELATED FORMULA [ChEBI:]
synonym: "COCCCN1C=C(N)c2cc(sc2S1(=O)=O)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWGVKMKDRPFFRV-GAJRPKRDCP" EXACT InChIKey [ChEBI:]
xref: MSDchem:INM "MSDchem"
relationship: has_functional_parent CHEBI:3176

[Term]
id: CHEBI:47029
name: thienoimidazole
synonym: "thienoimidazoles" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38106
is_a: CHEBI:27171

[Term]
id: CHEBI:47783
name: cyclopentafuran
synonym: "cyclopentafurans" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:47790
name: furofuran
synonym: "furofurans" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:26759
name: sterigmatocystins
relationship: has_role CHEBI:25442
is_a: CHEBI:47790

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQQOEIJLJPCYJR-BWKAKNAABP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30461-65-5 "CAS Registry Number"
xref: LIPID MAPS:LMPK10000002 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03683 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "O-Methyl sterigmatocystin" EXACT [ChemIDplus:]
synonym: "7-O-methylsterigmatocystin" EXACT [UniProt:]
synonym: "O-Methylsterigmatocystin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKUJKKGMOZDDJV-ZRNGKTOUBX" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK10000003 "LIPID MAPS instance"
xref: KEGG COMPOUND:C03686 "KEGG COMPOUND"
xref: KEGG COMPOUND:17878-69-2 "CAS Registry Number"
is_a: CHEBI:26759

[Term]
id: CHEBI:18227
name: sterigmatocystin
alt_id: CHEBI:26758
alt_id: CHEBI:15109
alt_id: CHEBI:9262
alt_id: CHEBI:602784
def: "A sterigmatocystin that has formula C18H12O6." []
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTSVPXMQSFGQTM-DCXZOGHSBC" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK10000001 "LIPID MAPS instance"
xref: KEGG COMPOUND:10048-13-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00961 "KEGG COMPOUND"
is_a: CHEBI:26759

[Term]
id: CHEBI:48035
name: imidazothiadiazine
synonym: "imidazothiadiazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[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:48275
name: oxazolopyrazine
synonym: "oxazolopyrazines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:48276
name: pyridopyrazine
synonym: "pyridopyrazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48277
name: triazolopyrazine
synonym: "triazolopyrazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:497258
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
alt_id: CHEBI:39959
synonym: "[H][C@@]1(CC[C@@]([H])([C@@H](N)C1)c1cc(F)c(F)cc1F)N1CCn2c(C1)nnc2C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNKRZILQBKJWDS-WMFXKJRFBM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48277
is_a: CHEBI:37143
is_a: CHEBI:36820

[Term]
id: CHEBI:40237
name: sitagliptin
alt_id: CHEBI:463589
def: "A triazolopyrazine that has formula C16H15F6N5O." []
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" EXACT [MSDchem:]
synonym: "MK-0431" EXACT [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: "C16H15F6N5O" RELATED FORMULA [MSDchem:]
synonym: "N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFFMDFFZMYYVKS-SECBINFHBD" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01261 "DrugBank"
xref: Beilstein:9962060 "Beilstein Registry Number"
xref: MSDchem:715 "MSDchem"
xref: ChemIDplus:486460-32-6 "CAS Registry Number"
is_a: CHEBI:48277
is_a: CHEBI:37143
relationship: has_role CHEBI:48353

[Term]
id: CHEBI:48337
name: pyrrolopyrazine
synonym: "pyrrolopyrazines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:222337
name: 4-(7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol
alt_id: CHEBI:40736
is_a: CHEBI:48337
is_a: CHEBI:33853

[Term]
id: CHEBI:414234
name: (8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
alt_id: CHEBI:42781
is_a: CHEBI:48337

[Term]
id: CHEBI:414409
name: (3S,8aS)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
alt_id: CHEBI:46156
is_a: CHEBI:48337
is_a: CHEBI:33853

[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" EXACT [NIST Chemistry WebBook:]
synonym: "zopiclona" EXACT 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" EXACT [DrugBank:]
synonym: "zopiclonum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBBSUAFBMRNDJC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01372 "KEGG DRUG"
xref: KEGG DRUG:43200-80-2 "CAS Registry Number"
xref: DrugBank:DB01198 "DrugBank"
xref: Beilstein:768704 "Beilstein Registry Number"
xref: Patent:DE2300491 "Patent"
xref: ChemIDplus:43200-80-2 "CAS Registry Number"
xref: Patent:US3862149 "Patent"
xref: DrugBank:43200-80-2 "CAS Registry Number"
is_a: CHEBI:48337
relationship: has_role CHEBI:35488
relationship: has_role CHEBI:35717
is_a: CHEBI:36683

[Term]
id: CHEBI:53760
name: eszopiclone
def: "The (5S)-enantiomer of zopiclone." []
synonym: "eszopiclone" RELATED INN [KEGG DRUG:]
synonym: "(S)-Zopiclone" EXACT [ChemIDplus:]
synonym: "Esopiclone" EXACT [DrugBank:]
synonym: "(+)-Zopiclone" EXACT [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" EXACT [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" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H17ClN6O3" RELATED FORMULA [ChEBI:]
synonym: "CN1CCN(CC1)C(=O)O[C@@H]1N(C(=O)c2nccnc12)c1ccc(Cl)cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBBSUAFBMRNDJC-INIZCTEOBX" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00402 "DrugBank"
xref: ChemIDplus:138729-47-2 "CAS Registry Number"
xref: Beilstein:8794636 "Beilstein Registry Number"
xref: KEGG DRUG:138729-47-2 "CAS Registry Number"
xref: KEGG DRUG:D02624 "KEGG DRUG"
is_a: CHEBI:32315
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:35488
relationship: is_enantiomer_of CHEBI:53762

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBBSUAFBMRNDJC-MRXNPFEDBI" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01198 "DrugBank"
xref: Beilstein:10709343 "Beilstein Registry Number"
is_a: CHEBI:32315
relationship: is_enantiomer_of CHEBI:53760

[Term]
id: CHEBI:48382
name: imidazopyridazine
synonym: "imidazopyridazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:432510
name: 1-(3-\{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl\}phenyl)ethanone
alt_id: CHEBI:43525
is_a: CHEBI:48382

[Term]
id: CHEBI:114916
name: 2-butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione
alt_id: CHEBI:41022
is_a: CHEBI:48382

[Term]
id: CHEBI:48383
name: pyrazolopyridazine
synonym: "pyrazolopyridazines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48384
name: triazolopyridazine
synonym: "triazolopyridazines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48395
name: furodioxole
synonym: "furodioxoles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104

[Term]
id: CHEBI:48401
name: oxazinooxazine
synonym: "oxazinooxazines" EXACT [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" EXACT [Patent:]
synonym: "3,3,6,6,8a-pentamethyl-1,8-dioxaquinolizidine" EXACT [ChEBI:]
synonym: "C12H23NO2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)COC2(C)OCC(C)(C)CN2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H23NO2/c1-10(2)6-13-7-11(3,4)9-15-12(13,5)14-8-10/h6-9H2,1-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXCGBGUJRISVDD-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007024836 "Patent"
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" EXACT [ChEBI:]
synonym: "8a-Butyl-3,3,6,6-tetramethyl-tetrahydro-1,8-dioxa-4a-aza-naphthalene" EXACT [Patent:]
synonym: "C15H29NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCC12OCC(C)(C)CN1CC(C)(C)CO2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAIHRQMSYNTWEI-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Patent:WO2007024836 "Patent"
is_a: CHEBI:48401

[Term]
id: CHEBI:48435
name: triazolopyrimidines
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:441648
name: 4-(\{5-[(4-aminocyclohexyl)amino][1,2,4]triazolo[1,5-a]pyrimidin-7-yl\}amino)benzenesulfonamide
alt_id: CHEBI:42211
is_a: CHEBI:48435
is_a: CHEBI:35358

[Term]
id: CHEBI:441462
name: 4-\{[5-(cyclohexylamino)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide
alt_id: CHEBI:42275
is_a: CHEBI:48435
is_a: CHEBI:35358

[Term]
id: CHEBI:441439
name: 4-\{[5-(cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide
alt_id: CHEBI:42134
is_a: CHEBI:35358
is_a: CHEBI:48435

[Term]
id: CHEBI:441438
name: 4-\{[5-(cyclohexylmethoxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino\}benzenesulfonamide
alt_id: CHEBI:42182
is_a: CHEBI:48435
is_a: CHEBI:35358

[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: "Xanthazol" EXACT [ChemIDplus:]
synonym: "Azaxanthine" EXACT [ChemIDplus:]
synonym: "8-AZAXANTHINE" EXACT [MSDchem:]
synonym: "2,6-Dioxy-8-azapurine" EXACT [ChemIDplus:]
synonym: "2,3-dihydrotriazolo[4,5-e]pyrimidine-5,7-dione" EXACT [DrugBank:]
synonym: "C4H3N5O2" RELATED FORMULA [ChemIDplus:]
synonym: "O=c1[nH]c2nn[nH]c2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)/f/h5-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVGVQTOQSNJTJI-MIRZEVRUCS" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01875 "DrugBank"
xref: Beilstein:515757 "Beilstein Registry Number"
xref: ChemIDplus:1468-26-4 "CAS Registry Number"
xref: MSDchem:AZA "MSDchem"
is_a: CHEBI:48435

[Term]
id: CHEBI:429931
name: N(7)-butyl-N(2)-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
alt_id: CHEBI:47124
is_a: CHEBI:48435
is_a: CHEBI:36683

[Term]
id: CHEBI:27091
name: triazolopyrimidine
relationship: has_role CHEBI:22180
is_a: CHEBI:48435

[Term]
id: CHEBI:48437
name: cyclopentapyrimidine
synonym: "cyclopentapyrimidines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:27171

[Term]
id: CHEBI:48506
name: oxazolopyrimidine
synonym: "oxazolopyrimidines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48616
name: benzoxathiine
synonym: "benzoxathiines" EXACT [ChEBI:]
is_a: CHEBI:38104
is_a: CHEBI:38106
is_a: CHEBI:27171

[Term]
id: CHEBI:48628
name: tetrazolopyridine
synonym: "tetrazolopyridines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38106

[Term]
id: CHEBI:48655
name: pyrroloimidazole
synonym: "pyrroloimidazoles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:48684
name: benzothiazepine
synonym: "benzothiazepines" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48874
name: thiadiazolopyridazine
synonym: "thiadiazolopyridazines" EXACT [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" EXACT [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:526070
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
alt_id: CHEBI:44507
is_a: CHEBI:48880

[Term]
id: CHEBI:48896
name: imidazooxazine
synonym: "imidazooxazines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38104
is_a: CHEBI:27171

[Term]
id: CHEBI:48909
name: imidazothiazole
synonym: "imidazothiazoles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:615782
name: 6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl)oxime
alt_id: CHEBI:47318
is_a: CHEBI:48909
is_a: CHEBI:36683
is_a: CHEBI:22307

[Term]
id: CHEBI:48910
name: thienopyran
synonym: "thienopyrans" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38104
is_a: CHEBI:38106

[Term]
id: CHEBI:48911
name: cyclopentathiazole
synonym: "cyclopentathiazoles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38106

[Term]
id: CHEBI:48912
name: benzotriazole
synonym: "benzotriazoles" EXACT [ChEBI:]
is_a: CHEBI:27171
is_a: CHEBI:38101

[Term]
id: CHEBI:50752
name: pyrazolotriazole
synonym: "pyrazolotriazole" EXACT [ChEBI:]
synonym: "pyrazolotriazoles" EXACT [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" EXACT [ChEBI:]
synonym: "1,2-Benzisothiazoline-3-one" EXACT [ChemIDplus:]
synonym: "1,2-benzisothiazol-3(2H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "IPX" EXACT [ChemIDplus:]
synonym: "1,2-Benzisothiazol-3(2H)-one" EXACT [ChemIDplus:]
synonym: "C7H5NOS" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]sc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMSMPAJRVJJAGA-FZOZFQFYCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2634-33-5 "CAS Registry Number"
xref: Beilstein:119510 "Beilstein Registry Number"
xref: CiteXplore:6446435 "PubMed citation"
is_a: CHEBI:38101
is_a: CHEBI:27171
relationship: has_role CHEBI:48219
relationship: has_role CHEBI:50427

[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" EXACT [IUPAC:]
is_a: CHEBI:33659
is_a: CHEBI:24532

[Term]
id: CHEBI:38179
name: monocyclic heteroarene
synonym: "monocyclic heteroarenes" EXACT [ChEBI:]
is_a: CHEBI:33833

[Term]
id: CHEBI:30366
name: imidazolide
def: "A monocyclic heteroarene that has formula C3H3N2." []
synonym: "im" EXACT [IUPAC:]
synonym: "imidazolide anion" EXACT [NIST Chemistry WebBook:]
synonym: "imidazol-1-ide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3N2" RELATED FORMULA [ChEBI:]
synonym: "c1c[n-]cn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N2/c1-2-5-3-4-1/h1-3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBFYUZGYRGXSFL-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:485724 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:36954-03-7 "CAS Registry Number"
is_a: CHEBI:38179
relationship: is_conjugate_base_of CHEBI:16069

[Term]
id: CHEBI:50059
name: imidazolium ion
alt_id: CHEBI:43380
alt_id: CHEBI:33136
def: "A monocyclic heteroarene that has formula C3H5N2." []
synonym: "IMIDAZOLE" EXACT [MSDchem:]
synonym: "H2im(+)" EXACT [IUPAC:]
synonym: "imidazolium" EXACT [IUPAC:]
synonym: "1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5N2" RELATED FORMULA [ChEBI:]
synonym: "c1c[nH+]c[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAXXELZNTBOGNW-APSIDXPICG" EXACT InChIKey [ChEBI:]
xref: MSDchem:IMD "MSDchem"
xref: Beilstein:3536580 "Beilstein Registry Number"
xref: Gmelin:122674 "Gmelin Registry Number"
xref: Beilstein:4127185 "Beilstein Registry Number"
relationship: is_conjugate_acid_of CHEBI:16069
is_a: CHEBI:38179

[Term]
id: CHEBI:52719
name: 2-chloroimidazolium ion
def: "An imidazolium ion compound having a chloro substituent at the 2-position." []
synonym: "2-chloro-1H-imidazol-3-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-chloroimidazolium cation" EXACT [ChEBI:]
synonym: "C3H4ClN2" RELATED FORMULA [ChEBI:]
synonym: "Clc1[nH]cc[nH+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)/p+1/fC3H4ClN2/h5-6H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OCVXSFKKWXMYPF-MJTDBETRCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:913194 "Gmelin Registry Number"
is_a: CHEBI:50059
relationship: is_conjugate_acid_of CHEBI:52721

[Term]
id: CHEBI:33140
name: pyrazolium
def: "A monocyclic heteroarene that has formula C3H5N2." []
synonym: "H2pz(+)" EXACT [IUPAC:]
synonym: "1H-pyrazol-2-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5N2" RELATED FORMULA [ChEBI:]
synonym: "c1c[nH][nH+]c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTKZEGDFNFYCGP-APSIDXPICK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1560992 "Beilstein Registry Number"
xref: Gmelin:323116 "Gmelin Registry Number"
xref: Beilstein:6917432 "Beilstein Registry Number"
is_a: CHEBI:38179
relationship: is_conjugate_acid_of CHEBI:17241

[Term]
id: CHEBI:38180
name: polycyclic heteroarene
synonym: "polycyclic heteroarenes" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H8N2/c1-2-8-6-12-5-4-9-7-13-10(3-1)11(8)9/h1-7,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXGYZOISMWKYNC-UHFFFAOYAD" EXACT 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" EXACT [ChEBI:]
is_a: CHEBI:33637
is_a: CHEBI:38180

[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" EXACT [IUPAC:]
synonym: "couronne" EXACT [IUPAC:]
synonym: "crown" EXACT IUPAC_NAME [IUPAC:]
synonym: "coronand" EXACT [IUPAC:]
synonym: "corona" EXACT [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
synonym: "C1COc2ccccc2OCCOCCOc2ccccc2OCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSSSPARMOAYJTE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37408

[Term]
id: CHEBI:37444
name: benzo-15-crown-5
alt_id: CHEBI:359204
def: "A crown ether that has formula C14H20O5." []
synonym: "benzo[6]1,4,7,10,13-pentaoxacyclopentadecane" EXACT [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" EXACT [ChemIDplus:]
synonym: "benzo-15-crown-5" EXACT [IUPAC:]
synonym: "monobenzo-15-crown-5" EXACT [NIST Chemistry WebBook:]
synonym: "C14H20O5" RELATED FORMULA [ChEBI:]
synonym: "C1COCCOc2ccccc2OCCOCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNEPSTUXZLEUCK-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1624106 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:14098-44-3 "CAS Registry Number"
xref: ChemIDplus:14098-44-3 "CAS Registry Number"
xref: Gmelin:5454 "Gmelin Registry Number"
is_a: CHEBI:37408

[Term]
id: CHEBI:37411
name: crown amine
def: "Crown compounds containing only nitrogen as coordinating atom." []
synonym: "polyamine coronands" EXACT [ChEBI:]
synonym: "crown amines" EXACT [ChEBI:]
synonym: "polyamine coronand" EXACT [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" EXACT [ChEBI:]
synonym: "sulfur coronand" EXACT [ChEBI:]
synonym: "crown thioether" EXACT [ChEBI:]
synonym: "crown thioethers" EXACT [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" EXACT [IUPAC:]
synonym: "1,10-dioxa-4,7,13,16-tetraphosphacyclooctadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H28O2P4" RELATED FORMULA [ChEBI:]
synonym: "C1CPCCPCCOCCPCCPCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H28O2P4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h15-18H,1-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLSMLXALYQIRSS-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37409

[Term]
id: CHEBI:38166
name: organic heteropolycyclic compound
alt_id: CHEBI:38075
alt_id: CHEBI:25429
synonym: "organic heteropolycyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:24532
is_a: CHEBI:33671

[Term]
id: CHEBI:46836
name: oxacyclopentaindacene
synonym: "oxacyclopentaindacenes" EXACT [ChEBI:]
is_a: CHEBI:38166
is_a: CHEBI:38104

[Term]
id: CHEBI:51914
name: organic heterohexacyclic compound
synonym: "organic heterohexacyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:51913
name: Goe 6976
alt_id: CHEBI:192744
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" EXACT [ChEBI:]
synonym: "Go 6976" EXACT [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" EXACT [ChEBI:]
synonym: "Go-6976" EXACT [ChemIDplus:]
synonym: "C24H18N4O" RELATED FORMULA [ChemIDplus:]
synonym: "Cn1c2ccccc2c3c4C(=O)NCc4c5c6ccccc6n(CCC#N)c5c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWVYILCFSYNJHF-HXTKINSTCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:136194-77-9 "CAS Registry Number"
xref: Beilstein:8588138 "Beilstein Registry Number"
is_a: CHEBI:51914
relationship: has_role CHEBI:37700
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: "C20H9Cl2N3O2" RELATED FORMULA [ChEBI:]
synonym: "Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGCSNRKSJLVANE-LNNLXFCOCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4587289 "Beilstein Registry Number"
is_a: CHEBI:36683
is_a: CHEBI:51915
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" EXACT [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" EXACT [ChEBI:]
synonym: "C31H29ClN2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cc(ccc1C2=C3C=C4CCC[N+]5=C4C(CCC5)=C3Oc6c7CCCN8CCCc(cc26)c78)S(Cl)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPLHNVLQVRSVEE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:8667894 "Beilstein Registry Number"
is_a: CHEBI:52157
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNGMOMJDNDFGJG-ACIDLTHQCO" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJCJXSPIEIOVOE-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:5206754 "Beilstein Registry Number"
is_a: CHEBI:52157
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=COIVODZMVVUETJ-YLHGWYNBCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60311-02-6 "CAS Registry Number"
is_a: CHEBI:52157
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52292
name: texas red-X
def: "An organic heteroheptacyclic compound that has formula C37H41N3O8S2." []
synonym: "TR-X" EXACT [ChEBI:]
synonym: "DY-590" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOFZZTBWWJNFCA-KTSXDLBNCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52157
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C32H30N2O3" RELATED FORMULA [ChEBI:]
synonym: "[O-]C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUSLHCJRTRQOSP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64339-18-0 "CAS Registry Number"
xref: Beilstein:5680006 "Beilstein Registry Number"
is_a: CHEBI:35285
is_a: CHEBI:52157
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FWPUUAZMOBDYAM-UHFFFAOYAY" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWRLHAISDKTMGD-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52157
relationship: has_parent_hydride CHEBI:52655
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLHHGVSUNRYQLJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:10509552 "Beilstein Registry Number"
is_a: CHEBI:35285
relationship: has_role CHEBI:51217
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" EXACT [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: "Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone" EXACT [ChemIDplus:]
synonym: "3,4,9,10-Perylenetetracarboxylic acid diimide" EXACT [ChemIDplus:]
synonym: "Perylimid" EXACT [ChemIDplus:]
synonym: "C24H10N2O4" RELATED FORMULA [ChEBI:]
synonym: "O=c1[nH]c(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c37)c46)c(=O)[nH]c5=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJOLVZJFMDVPGB-SPEPDGBUCZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:358462 "Beilstein Registry Number"
xref: ChemIDplus:81-33-4 "CAS Registry Number"
is_a: CHEBI:38166
relationship: has_role CHEBI:51217
is_a: CHEBI:35356

[Term]
id: CHEBI:53294
name: heteroacene
def: "An acene composed of heteroatom-substituted aromatic groups." []
synonym: "heteroacenes" EXACT [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" EXACT [SUBMITTER:]
synonym: "C20H12S" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2cc3cc4c(cc3cc2c1)sc1ccccc41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SARKSIVGGPWEIG-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:19241 "Beilstein Registry Number"
is_a: CHEBI:53294

[Term]
id: CHEBI:26979
name: organic heterotricyclic compound
synonym: "heterotricyclic compounds" RELATED [ChEBI:]
synonym: "organic heterotricyclic compounds" EXACT [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" EXACT [ChEBI:]
synonym: "dibenzodioxines" EXACT [ChEBI:]
synonym: "dibenzodioxins" EXACT [ChEBI:]
synonym: "oxanthrenes" EXACT [ChEBI:]
relationship: has_role CHEBI:35703
is_a: CHEBI:26979

[Term]
id: CHEBI:17036
name: dibenzo[1,4]dioxine-2,3-dione
alt_id: CHEBI:23679
alt_id: CHEBI:4498
alt_id: CHEBI:14138
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" EXACT [IUPAC:]
synonym: "Diphenylene dioxide 2,3-quinone" EXACT [ChemIDplus:]
synonym: "Dibenzo[1,4]dioxin-2,3-dione" EXACT [KEGG COMPOUND:]
synonym: "dibenzo[1,4]dioxin-2,3-dione" EXACT [UniProt:]
synonym: "C12H6O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=c1cc2oc3ccccc3oc2cc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEZWQQMRIGCJRU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1376588 "Beilstein Registry Number"
xref: ChemIDplus:6859-47-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03861 "KEGG COMPOUND"
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:478
alt_id: CHEBI:326858
alt_id: CHEBI:18856
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" EXACT [ChemIDplus:]
synonym: "1,2,3,4-tetrachlorodibenzo[b,e][1,4]dioxin" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,3,4-TCDD" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4-Tetrachlorodibenzo-p-dioxin" EXACT [KEGG COMPOUND:]
synonym: "1,2,3,4-Tetrachlorodibenzodioxin" EXACT [KEGG COMPOUND:]
synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJHHDLMTUOLVHY-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30746-58-8 "CAS Registry Number"
xref: KEGG COMPOUND:C11058 "KEGG COMPOUND"
xref: KEGG COMPOUND:30746-58-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:30746-58-8 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,3,6,8-tetrachlorodibenzo[b,e][1,4]dioxin" EXACT [NIST Chemistry WebBook:]
synonym: "1,3,6,8-Tetrachlorodibenzodioxin" EXACT [KEGG COMPOUND:]
synonym: "1,3,6,8-TCDD" EXACT [KEGG COMPOUND:]
synonym: "1,3,6,8-Tetrachlorodibenzo-p-dioxin" EXACT [KEGG COMPOUND:]
synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTQFXRBLGNEOGH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:33423-92-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:33423-92-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11059 "KEGG COMPOUND"
xref: KEGG COMPOUND:33423-92-6 "CAS Registry Number"
is_a: CHEBI:36682

[Term]
id: CHEBI:28119
name: 2,3,7,8-tetrachlorodibenzodioxine
alt_id: CHEBI:19302
alt_id: CHEBI:143756
alt_id: CHEBI:869
def: "A polychlorinated dibenzodioxine that has formula C12H4Cl4O2." []
synonym: "2,3,7,8-tetrachlorooxanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxine" EXACT [ChemIDplus:]
synonym: "Dioxin" EXACT [ChemIDplus:]
synonym: "tetradioxin" EXACT [NIST Chemistry WebBook:]
synonym: "TCDD" EXACT [KEGG COMPOUND:]
synonym: "2,3,7,8-Tetrachlorodibenzodioxin" EXACT [KEGG COMPOUND:]
synonym: "Tetrachlorodibenzodioxin" EXACT [KEGG COMPOUND:]
synonym: "2,3,7,8-Tetrachlorodibenzo-p-dioxin" EXACT [KEGG COMPOUND:]
synonym: "C12H4Cl4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGUFODBRKLSHSI-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1746-01-6 "CAS Registry Number"
xref: Beilstein:271116 "Beilstein Registry Number"
xref: Gmelin:366537 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1746-01-6 "CAS Registry Number"
xref: KEGG COMPOUND:1746-01-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07557 "KEGG COMPOUND"
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
alt_id: CHEBI:416765
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBTBFTRPCNLSDE-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:3594217 "Beilstein Registry Number"
is_a: CHEBI:38093

[Term]
id: CHEBI:38111
name: benzoindole
synonym: "benzoindoles" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:25970
name: phenoxazine
synonym: "phenoxazines" EXACT [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:17293
name: 2-aminophenoxazin-3-one
alt_id: CHEBI:348174
alt_id: CHEBI:24910
alt_id: CHEBI:6038
alt_id: CHEBI:14474
def: "A phenoxazine that has formula C12H8N2O2." []
synonym: "2-amino-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isophenoxazine" EXACT [KEGG COMPOUND:]
synonym: "C12H8N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1cc2nc3ccccc3oc2cc1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDJXPXHQENRCNG-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02161 "KEGG COMPOUND"
is_a: CHEBI:25970

[Term]
id: CHEBI:25692
name: ommochrome
is_a: CHEBI:25970
relationship: has_role CHEBI:26130

[Term]
id: CHEBI:25690
name: ommatin
is_a: CHEBI:25692

[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:12073
alt_id: CHEBI:1991
alt_id: CHEBI:20505
def: "A xanthommatin that has formula C20H15N3O8." []
synonym: "11-(3-amino-3-carboxypropanoyl)-1-hydroxy-5-oxo-12,12a-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)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSRZQBTZCCBWOL-WDHVMHCGCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:142394-84-1 "CAS Registry Number"
xref: ChemIDplus:25705-16-2 "CAS Registry Number"
xref: Beilstein:571-75-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03476 "KEGG COMPOUND"
is_a: CHEBI:27323

[Term]
id: CHEBI:16550
name: xanthommatin
alt_id: CHEBI:15321
alt_id: CHEBI:27322
alt_id: CHEBI:10064
def: "A xanthommatin that has formula C20H13N3O8." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLAHWTNCEYYDRR-WDHVMHCGCS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:521-58-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01969 "KEGG COMPOUND"
is_a: CHEBI:27323

[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" EXACT [ChEBI:]
synonym: "7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "7-Hydroxy-3H-phenoxazin-3-one" EXACT [ChemIDplus:]
synonym: "Resorufine" EXACT [ChemIDplus:]
synonym: "C12H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc2N=C3C=CC(=O)C=C3Oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSSLDCABUXLXKM-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:174850 "Beilstein Registry Number"
xref: ChemIDplus:635-78-9 "CAS Registry Number"
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: "CCCCCCCCCCCCC1=CC2=Nc3ccc(O)cc3OC2=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWLSXSQLURFPHW-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25970
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:34480
name: 7-ethoxyresorufin
def: "A phenoxazine that has formula C14H11NO3." []
synonym: "7-Ethoxyresorufin" EXACT [KEGG COMPOUND:]
synonym: "7-Ethoxyphenoxazone" EXACT [KEGG COMPOUND:]
synonym: "Ethoxyresorufin" EXACT [ChemIDplus:]
synonym: "7-ethoxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Resorufin ethyl ether" EXACT [ChemIDplus:]
synonym: "C14H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccc2N=C3C=CC(=O)C=C3Oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRCWUBLTFGOMDD-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13630 "KEGG COMPOUND"
xref: ChemIDplus:5725-91-7 "CAS Registry Number"
xref: Beilstein:225973 "Beilstein Registry Number"
is_a: CHEBI:25970

[Term]
id: CHEBI:35502
name: oxazolobenzodiazepine
synonym: "oxazolobenzodiazepines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:2611
name: alprazolam
alt_id: CHEBI:127648
def: "A triazolobenzodiazepine that has formula C17H13ClN4." []
synonym: "Xanax" EXACT [ChemIDplus:]
synonym: "8-Chloro-1-methyl-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VREFGVBLTWBCJP-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06817 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:28981-97-7 "CAS Registry Number"
xref: KEGG DRUG:D00225 "KEGG DRUG"
xref: KEGG COMPOUND:28981-97-7 "CAS Registry Number"
xref: ChemIDplus:28981-97-7 "CAS Registry Number"
is_a: CHEBI:35501
relationship: has_role CHEBI:35474
is_a: CHEBI:36683

[Term]
id: CHEBI:9674
name: triazolam
alt_id: CHEBI:127419
def: "A triazolobenzodiazepine that has formula C17H12Cl2N4." []
synonym: "Halcion" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOFWLTCLBGQGBO-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28911-01-5 "CAS Registry Number"
xref: Beilstein:1226643 "Beilstein Registry Number"
xref: KEGG DRUG:D00387 "KEGG DRUG"
is_a: CHEBI:35501
relationship: has_role CHEBI:35717

[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: "8-Chloro-1-((dimethylamino)methyl)-6-phenyl-4H-s-triazolo(4,3-a)(1,4)benzodiazepine" EXACT [ChemIDplus:]
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: "adinazolam" RELATED INN [KEGG DRUG:]
synonym: "adinazolamum" EXACT INN [DrugBank:]
synonym: "C19H18ClN5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJSLOMWRLALDCT-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: DrugBank:37115-32-5 "CAS Registry Number"
xref: Patent:US4250094 "Patent"
xref: Beilstein:577108 "Beilstein Registry Number"
xref: ChemIDplus:37115-32-5 "CAS Registry Number"
xref: DrugBank:DB00546 "DrugBank"
xref: KEGG DRUG:37115-32-5 "CAS Registry Number"
xref: Patent:GB1393256 "Patent"
xref: Patent:DE2201210 "Patent"
xref: KEGG DRUG:D02770 "KEGG DRUG"
is_a: CHEBI:35501
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:35474
relationship: has_role CHEBI:35623
is_a: CHEBI:36809

[Term]
id: CHEBI:38607
name: dibenzazecine
synonym: "dibenzazecines" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:38776
name: imidazoquinoline
synonym: "imidazoquinolines" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:36706
name: resiquimod
alt_id: CHEBI:440939
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" EXACT [ChemIDplus:]
synonym: "Resiquimod" EXACT [ChemIDplus:]
synonym: "R-848" EXACT [ChemIDplus:]
synonym: "C17H22N4O2" RELATED FORMULA [ChEBI:]
synonym: "CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BXNMTOQRYBFHNZ-DZQCGVKKCS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:144875-48-9 "CAS Registry Number"
xref: Beilstein:9792901 "Beilstein Registry Number"
is_a: CHEBI:38776

[Term]
id: CHEBI:36704
name: imiquimod
alt_id: CHEBI:350908
def: "An imidazoquinoline that has formula C14H16N4." []
synonym: "R 837" EXACT [ChemIDplus:]
synonym: "4-Amino-1-isobutyl-1H-imidazo(4,5-c)quinoline" EXACT [ChemIDplus:]
synonym: "Imiquimod" EXACT [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" EXACT [IUPAC:]
synonym: "C14H16N4" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)Cn1cnc2c(N)nc3ccccc3c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOUYETYNHWVLEO-YHSKDTNECT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99011-02-6 "CAS Registry Number"
xref: Beilstein:7710060 "Beilstein Registry Number"
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:36710
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
relationship: has_role CHEBI:37958

[Term]
id: CHEBI:5107
name: Fluo-3
alt_id: CHEBI:586487
alt_id: CHEBI:555239
def: "A xanthene dye that has formula C36H30Cl2N2O13." []
synonym: "{[2-(2-{2-[bis(carboxylatomethyl)amino]-5-(2,7-dichloro-6-oxido-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxylatomethyl)amino}acetic acid" EXACT IUPAC_NAME [IUPAC:]
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" EXACT [ChemIDplus:]
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)C3=C4C=C(Cl)C(=O)C=C4Oc5cc(O)c(Cl)cc35)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h43,45,47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZLGRUXZXMRXGP-VXANVLNBCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:10636569 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11369 "KEGG COMPOUND"
xref: KEGG COMPOUND:123632-39-3 "CAS Registry Number"
xref: ChemIDplus:123632-39-3 "CAS Registry Number"
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h43,45,47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUVXYXNWSVIOSJ-VXANVLNBCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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)cc1OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h43,45,47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PITMCSLKSXHPOA-VXANVLNBCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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(cc1OCCOc2cc(ccc2N(CC(O)=O)CC(O)=O)N(=O)=O)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h43,45,47,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFCRUBKUVOJCOV-VXANVLNBCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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(cc1OCCOc2c(F)c(F)ccc2N(CC(O)=O)CC(O)=O)C3=C4C=C(F)C(=O)C=C4Oc5cc(O)c(F)cc35" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h44,46,48,50H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWUGLXXRIOWFGX-JPUGZVQECM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "4-amino-5-methylamino- 2',7'-difluorescein" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJTLSPOVXMBXRZ-LBOYIXSDCA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52107
name: fluorescein bis-arsenide
alt_id: CHEBI:552221
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" EXACT [ChEBI:]
synonym: "Fluorescein arsenical helix binder" EXACT [ChEBI:]
synonym: "FlAsH" EXACT [ChEBI:]
synonym: "C24H18As2O5S4" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCPRYVGBEBFLIG-PKRZOPRNCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52108
name: resorufin bis-arsenide
def: "A xanthene dye that has formula C16H13As2NO3S4." []
synonym: "ReAsH-EDT2" EXACT [ChEBI:]
synonym: "4,6-di-1,3,2-dithiarsolan-2-yl-7-hydroxy-3H-phenoxazin-3-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lumio Red" EXACT [ChEBI:]
synonym: "C16H13As2NO3S4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2nc3ccc(=O)c([As]4SCCS4)c3oc2c1[As]1SCCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNIBJWQHKWCMGJ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52282
name: tetramethylrhodamine
def: "A xanthene dye that has formula C24H22N2O3." []
synonym: "TAMRA" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABZLKHKQJHEPAX-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1440745 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C17H12As2Cl2O4S4" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(Cl)cc2c(oc3c([As]4SCCS4)c(O)c(Cl)cc3c2=O)c1[As]1SCCS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZPIZYPODSGJEY-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52301
name: HOxAsH-bis(1,2-ethanedithiol)
def: "A xanthene dye that has formula C17H14As2O4S4." []
synonym: "HOxAsH-EDT2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMVJBEHVAKJRPD-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52306
name: 2',7'-difluorofluorescein
synonym: "OC(=O)c1ccccc1-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGIRNWJSIRVFRT-LNNLXFCOCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52307
name: OG-514 dye
alt_id: CHEBI:265715
def: "A xanthene dye that has formula C22H9F5O7S." []
synonym: "Oregon Green 514" EXACT [ChEBI:]
synonym: "OG 514" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30,32H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWZJFZMWSUBJAJ-MTTPVDACCP" EXACT InChIKey [ChEBI:]
xref: Beilstein:7674699 "Beilstein Registry Number"
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h61,67,69H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWQZJXQZJULNOV-DYXMUEGBCT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h60-61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMUGYJRMGWBCPU-RHJXMEMECU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52736
name: FluorX
is_a: CHEBI:37929
relationship: has_functional_parent CHEBI:42492
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52737
name: FluorX 5-isomer
synonym: "OC(=O)CCCCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28,31,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAKKVJHTMKXGOT-OBFRYARCCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52736
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:42492

[Term]
id: CHEBI:52739
name: FluorX 6-isomer
synonym: "OC(=O)CCCCCNC(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28,31,34H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSKBRFDZDFZNSQ-OBFRYARCCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52736
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:42492

[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
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H15N2O5/h22,24,26H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONTCUDVUGYVDSS-VAAPYKGTCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52764
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC21H15N2O5/h22,24,26H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQEYEWAWPJNTTJ-VAAPYKGTCI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52764
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLXOKMFKGASILN-YLHGWYNBCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:9829276 "Beilstein Registry Number"
is_a: CHEBI:37929
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCFGPDFLDYPBCY-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35286
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBSDPZPRGGHNEV-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:8889942 "Beilstein Registry Number"
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC43H39N4O13S3/h53,56H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFGPPUDYRGLQJT-JBZYUIRPCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
is_a: CHEBI:35286

[Term]
id: CHEBI:52892
name: rhod-2(1+)
def: "A cationic fluorescent dye derived from 9-phenylxanthene." []
synonym: "rhod-2 cation" EXACT [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" EXACT IUPAC_NAME [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVFBOQGCAKHVGN-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37929
relationship: has_role CHEBI:51217
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MURGITYSBWUQTI-MPIMZMORCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:518-44-5 "CAS Registry Number"
xref: Beilstein:316067 "Beilstein Registry Number"
xref: MSDchem:FLU "MSDchem"
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" EXACT [ChEBI:]
synonym: "C25H22N2O5" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1ccc2c(-c3ccc(cc3C([O-])=O)C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h28H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMZMTOFQCVHHFB-LBOYIXSDCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8290428 "Beilstein Registry Number"
is_a: CHEBI:38835
relationship: has_role CHEBI:51217

[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
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32,37,43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWPRREWKQAKFJX-XBLGWRBTCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52664
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32,37,43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDPLSWUTRXKBKS-XBLGWRBTCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52664
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24,26,28,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGAZHQIYONOHQN-MULAOWFNCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38835
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:38919
name: dithioloquinoxaline
synonym: "dithioloquinoxalines" EXACT [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" EXACT [ChemIDplus:]
synonym: "Quinomethionate" EXACT [KEGG COMPOUND:]
synonym: "S,S-(6-methylquinoxaline-2,3-diyl) dithiocarbonate" EXACT [ChemIDplus:]
synonym: "Chinomethionat" EXACT [KEGG COMPOUND:]
synonym: "6-methyl[1,3]dithiolo[4,5-b]quinoxalin-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "6-Methyl-2,3-quinoxalinedithiol cyclic S,S-dithiocarbonate" EXACT [KEGG COMPOUND:]
synonym: "chinomethionate" EXACT [NIST Chemistry WebBook:]
synonym: "6-methyl-2,3-quinoxalinedithiol cyclic dithiocarbonate" EXACT [NIST Chemistry WebBook:]
synonym: "C10H6N2OS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc2nc3sc(=O)sc3nc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBQQHUGEACOBDN-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2439-01-2 "CAS Registry Number"
xref: Beilstein:526833 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14514 "KEGG COMPOUND"
xref: KEGG COMPOUND:2439-01-2 "CAS Registry Number"
xref: ChemIDplus:2439-01-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2,3-quinoxalinedithiol cyclic-trithiocarbonate" EXACT [ChemIDplus:]
synonym: "quinothionate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILERPRJWJPJZDN-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:93-75-4 "CAS Registry Number"
xref: Beilstein:521713 "Beilstein Registry Number"
is_a: CHEBI:38820
is_a: CHEBI:38819
is_a: CHEBI:38919

[Term]
id: CHEBI:38920
name: benzochromene
synonym: "benzochromenes" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:38921
name: pyridoquinoline
synonym: "pyridoquinolines" EXACT [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:28145
name: dibenzofuran
alt_id: CHEBI:4499
alt_id: CHEBI:23680
alt_id: CHEBI:116545
def: "A dibenzofuran that has formula C12H8O." []
synonym: "dibenzo[b,d]furan" EXACT IUPAC_NAME [IUPAC:]
synonym: "DBF" EXACT [UM-BBD:]
synonym: "Dibenzofuran" EXACT [KEGG COMPOUND:]
synonym: "Diphenylene oxide" EXACT [KEGG COMPOUND:]
synonym: "C12H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc2c(c1)oc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXCDCPKCNAJMEE-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:132-64-9 "CAS Registry Number"
xref: Gmelin:67825 "Gmelin Registry Number"
xref: Beilstein:121100 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:132-64-9 "CAS Registry Number"
xref: KEGG COMPOUND:C07729 "KEGG COMPOUND"
xref: KEGG COMPOUND:132-64-9 "CAS Registry Number"
xref: UM-BBD:c0039 "UM-BBD compID"
is_a: CHEBI:38922

[Term]
id: CHEBI:38319
name: usnic acid
alt_id: CHEBI:486670
def: "A dibenzofuran that has formula C18H16O7." []
synonym: "usniacin" EXACT [ChemIDplus:]
synonym: "usninic acid" EXACT [ChemIDplus:]
synonym: "usnein" EXACT [ChemIDplus:]
synonym: "Usninsaeure" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:96699 "Beilstein Registry Number"
xref: ChemIDplus:125-46-2 "CAS Registry Number"
xref: Beilstein:346490 "Beilstein Registry Number"
relationship: has_role CHEBI:35718
is_a: CHEBI:38922

[Term]
id: CHEBI:122
name: (-)-usnic acid
alt_id: CHEBI:562162
alt_id: CHEBI:545481
def: "The (-)-enantiomer of usnic acid." []
synonym: "(S)-Usnic acid" EXACT [KEGG COMPOUND:]
synonym: "(S)-usnate" EXACT [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: "C18H16O7" RELATED FORMULA [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-GOSISDBHBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:6159-66-6 "CAS Registry Number"
xref: LIPID MAPS:LMPK13060002 "LIPID MAPS instance"
xref: Beilstein:4719209 "Beilstein Registry Number"
xref: ChemIDplus:6159-66-6 "CAS Registry Number"
xref: Beilstein:96698 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10101 "KEGG COMPOUND"
is_a: CHEBI:38319
relationship: has_role CHEBI:38317
relationship: is_enantiomer_of CHEBI:38320
relationship: is_conjugate_acid_of CHEBI:57266

[Term]
id: CHEBI:38320
name: (+)-usnic acid
alt_id: CHEBI:393021
def: "An usnic acid that has formula C18H16O7." []
synonym: "(R)-usnic acid" EXACT [ChemIDplus:]
synonym: "d-Usnic acid" EXACT [ChemIDplus:]
synonym: "d-Usninic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEYVVCKOOFYHRW-SFHVURJKBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4272511 "Beilstein Registry Number"
xref: ChemIDplus:7562-61-0 "CAS Registry Number"
xref: Beilstein:4765696 "Beilstein Registry Number"
is_a: CHEBI:38319
relationship: is_enantiomer_of CHEBI:122

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUJOWQKLLDUNTC-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:167278-42-4 "CAS Registry Number"
xref: KEGG COMPOUND:C08742 "KEGG COMPOUND"
is_a: CHEBI:38922

[Term]
id: CHEBI:34287
name: 2-hydroxydibenzofuran
alt_id: CHEBI:506571
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" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxybiphenylene oxide" EXACT [ChemIDplus:]
synonym: "C12H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2oc3ccccc3c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8O2/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGIDRHWWNZRUEP-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86-77-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14409 "KEGG COMPOUND"
xref: KEGG COMPOUND:86-77-1 "CAS Registry Number"
xref: Beilstein:142211 "Beilstein Registry Number"
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:530668
name: [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
alt_id: CHEBI:40875
is_a: CHEBI:38922
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:38923
name: cyclobutadipyrimidine
synonym: "cyclobutadipyrimidines" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:38924
name: dibenzothiepine
synonym: "dibenzothiepines" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "3-dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "dosulepin" EXACT [ChemIDplus:]
synonym: "C19H21NS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCN(C)C)=C1c2ccccc2CSc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHTUQLWOUWZIMZ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1348850 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:113-53-1 "CAS Registry Number"
xref: ChemIDplus:113-53-1 "CAS Registry Number"
xref: Gmelin:2031643 "Gmelin Registry Number"
is_a: CHEBI:36809
is_a: CHEBI:38924

[Term]
id: CHEBI:36802
name: cis-dothiepin
alt_id: CHEBI:276206
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHTUQLWOUWZIMZ-BOPFTXTBBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1432130 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "C19H21NS" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC\\C=C1/c2ccccc2CSc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PHTUQLWOUWZIMZ-GZTJUZNOBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3616619 "Beilstein Registry Number"
is_a: CHEBI:36798

[Term]
id: CHEBI:38925
name: benzopteridine
synonym: "benzopteridines" EXACT [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" EXACT [IUPAC:]
synonym: "C12H10N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)[nH]c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJTJUVIJVLLGSP-VTORVXMGCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:539579 "Beilstein Registry Number"
relationship: is_tautomer_of CHEBI:17781
is_a: CHEBI:37324
relationship: has_functional_parent CHEBI:37327

[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 [UniProt:]
synonym: "Flavin" EXACT [KEGG COMPOUND:]
synonym: "C12H9N4O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n([*])c2cc1C" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00176 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:37323
is_a: CHEBI:38925

[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 [MSDchem:]
synonym: "lumiflavine" EXACT [ChemIDplus:]
synonym: "lumilactoflavin" EXACT [ChemIDplus:]
synonym: "7,8,10-trimethylbenzo[g]pteridine-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8,10-trimethylisoalloxazine" EXACT [NIST Chemistry WebBook:]
synonym: "C13H12N4O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc2nc3c(nc(=O)[nH]c3=O)n(C)c2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPDQZGKJTJRBGU-WYUMXYHSCD" EXACT InChIKey [ChEBI:]
xref: MSDchem:LFN "MSDchem"
xref: NIST Chemistry WebBook:1088-56-8 "CAS Registry Number"
xref: ChemIDplus:1088-56-8 "CAS Registry Number"
xref: Gmelin:105343 "Gmelin Registry Number"
xref: Beilstein:269756 "Beilstein Registry Number"
is_a: CHEBI:30527

[Term]
id: CHEBI:17015
name: riboflavin
alt_id: CHEBI:45214
alt_id: CHEBI:8843
alt_id: CHEBI:27299
alt_id: CHEBI:15044
def: "A flavin that has formula C17H20N4O6." []
synonym: "1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol" EXACT [NIST Chemistry WebBook:]
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: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)isoalloxazine" EXACT [ChemIDplus:]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione" EXACT [ChEBI:]
synonym: "6,7-dimethyl-9-D-ribitylisoalloxazine" EXACT [ChemIDplus:]
synonym: "RIBOFLAVINE" EXACT [MSDchem:]
synonym: "Lactoflavin" EXACT [KEGG COMPOUND:]
synonym: "Riboflavin" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dimethyl-10-ribitylisoalloxazine" EXACT [KEGG COMPOUND:]
synonym: "Vitamin B2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUNGANRZJHBGPY-SGAFLTRODE" EXACT InChIKey [ChEBI:]
xref: Beilstein:97831 "Beilstein Registry Number"
xref: ChemIDplus:83-88-5 "CAS Registry Number"
xref: MSDchem:RBF "MSDchem"
xref: KEGG COMPOUND:C00255 "KEGG COMPOUND"
xref: KEGG COMPOUND:83-88-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:83-88-5 "CAS Registry Number"

is_a: CHEBI:30527
relationship: has_role CHEBI:27314

[Term]
id: CHEBI:43034
name: 7,8-didemethyl-8-hydroxy-5-deazariboflavin
alt_id: CHEBI:37430
alt_id: CHEBI:43031
synonym: "F420" EXACT [ChEBI:]
synonym: "8-HDF" EXACT [ChEBI:]
synonym: "factor 420" EXACT [ChemIDplus:]
synonym: "F(420)" EXACT [ChemIDplus:]
synonym: "8-hydroxy-5-deazaflavin" EXACT [ChemIDplus:]
synonym: "8-hydroxy-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHYDROXYPENTYL)-5-DEAZAISOALLOXAZINE" EXACT [MSDchem:]
synonym: "5-deoxy-5-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-xylitol" EXACT [MSDchem:]
synonym: "C16H17N3O7" RELATED FORMULA [ChEBI:]
synonym: "OC[C@H](O)[C@H](O)[C@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUEILLWDYUBWCM-GVOBFCFZDV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:37333-48-5 "CAS Registry Number"
xref: Beilstein:855245 "Beilstein Registry Number"
xref: MSDchem:HDF "MSDchem"
relationship: has_functional_parent CHEBI:17015
relationship: has_role CHEBI:26348

[Term]
id: CHEBI:16848
name: coenzyme F420
alt_id: CHEBI:3807
alt_id: CHEBI:14008
alt_id: CHEBI:14010
alt_id: CHEBI:23351
synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" EXACT [IUBMB:]
synonym: "coenzyme F420" EXACT [UniProt:]
synonym: "COENZYME F420" EXACT [MSDchem:]
synonym: "N-(N-{O-[5-(8-hydroxy-2,4-dioxo-2,3,4,10-tetrahydropyrimido[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: "Coenzyme F420" EXACT [KEGG COMPOUND:]
synonym: "C29H36N5O18P" 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)ccc2cc2c1nc(=O)[nH]c2=O)C(O)=O)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-31,33,39,44,46,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEHSZWRGPHDXJO-GQCPXALXDM" EXACT InChIKey [ChEBI:]
xref: MSDchem:F42 "MSDchem"
xref: Beilstein:878051 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00876 "KEGG COMPOUND"
xref: KEGG COMPOUND:64885-97-8 "CAS Registry Number"
xref: ChemIDplus:64885-97-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:43034

relationship: has_role CHEBI:23354

[Term]
id: CHEBI:15823
name: 1,5-dihydrocoenzyme F420
alt_id: CHEBI:26524
alt_id: CHEBI:8788
alt_id: CHEBI:15021
synonym: "N-{N-[O-(7,8-didemethyl-8-hydroxy-1,5-dihydro-5-deazariboflavin phospho)-(S)-lactyl]-gamma-L-glutamyl}-L-glutamate" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "reduced coenzyme F420" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h30-33,39,44,46,49H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXPYGZIWHPPILV-DYLDTMJIDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01080 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16848

[Term]
id: CHEBI:15031
name: dihydroriboflavin
synonym: "reduced riboflavin" EXACT [UniProt:]
synonym: "C17H22N4O6" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:17015

[Term]
id: CHEBI:17607
name: 1,5-dihydroriboflavin
alt_id: CHEBI:26527
def: "A dihydroriboflavin that has formula C17H22N4O6." []
synonym: "5-deoxy-5-(7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol" EXACT IUPAC_NAME [IUPAC:]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(1H,3H)-dione" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1/f/h19-20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SGSVWAYHEWEQET-STJDTBBEDF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1232017 "Beilstein Registry Number"
is_a: CHEBI:15031
relationship: is_tautomer_of CHEBI:8798

[Term]
id: CHEBI:8798
name: 4a,5-dihydroriboflavin
def: "A dihydroriboflavin that has formula C17H22N4O6." []
synonym: "Reduced riboflavin" EXACT [KEGG COMPOUND:]
synonym: "4a,5-dihydroriboflavine" EXACT [ChemIDplus:]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-5,10-dihydrobenzo[g]pteridine-2,4(3H,4aH)-dione" EXACT [IUPAC:]
synonym: "7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-4a,5-dihydroisoalloxazine" EXACT [ChemIDplus:]
synonym: "5-deoxy-5-{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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/m1/s1/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTKDOUCGQVLJIN-MWTQTEICDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01007 "KEGG COMPOUND"
xref: ChemIDplus:101652-10-2 "CAS Registry Number"
is_a: CHEBI:15031
relationship: is_tautomer_of CHEBI:17607

[Term]
id: CHEBI:17781
name: lumichrome
alt_id: CHEBI:43772
alt_id: CHEBI:6561
alt_id: CHEBI:25080
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 [MSDchem:]
synonym: "Lumichrome" EXACT [KEGG COMPOUND:]
synonym: "7,8-Dimethylalloxazine" EXACT [KEGG COMPOUND:]
synonym: "lumichrome" EXACT [UniProt:]
synonym: "C12H10N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJTJUVIJVLLGSP-LUXCBXFACK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1086-80-2 "CAS Registry Number"
xref: Beilstein:226631 "Beilstein Registry Number"
xref: ChemIDplus:1086-80-2 "CAS Registry Number"
xref: MSDchem:LUM "MSDchem"
xref: KEGG COMPOUND:C01727 "KEGG COMPOUND"
xref: KEGG COMPOUND:1086-80-2 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:37323
is_a: CHEBI:37324
relationship: has_functional_parent CHEBI:37325

[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
alt_id: CHEBI:208752
def: "A benzo[g]pteridine-2,4-dione that has formula C10H6N4O2." []
synonym: "Alloxazin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAUGRYOERYOXHX-KGCNKATMCB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:490-59-5 "CAS Registry Number"
xref: Beilstein:85819 "Beilstein Registry Number"
is_a: CHEBI:37326
relationship: is_tautomer_of CHEBI:37327

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAUGRYOERYOXHX-ROUYVKNBCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:991206 "Beilstein Registry Number"
is_a: CHEBI:37326
relationship: is_tautomer_of CHEBI:37325

[Term]
id: CHEBI:38926
name: dibenzooxepine
synonym: "dibenzooxepines" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C19H21NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(CCN(C)C)=C1c2ccccc2COc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODQWQRRAPPTVAG-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1668-19-5 "CAS Registry Number"
xref: KEGG COMPOUND:1668-19-5 "CAS Registry Number"
xref: Beilstein:1348849 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06971 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:1668-19-5 "CAS Registry Number"
is_a: CHEBI:36809
is_a: CHEBI:38926

[Term]
id: CHEBI:36691
name: cis-doxepin
alt_id: CHEBI:270099
def: "A doxepin that has formula C19H21NO." []
synonym: "(3Z)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21NO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC\\C=C1\\c2ccccc2COc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODQWQRRAPPTVAG-BOPFTXTBBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:5056048 "Beilstein Registry Number"
is_a: CHEBI:4710

[Term]
id: CHEBI:36692
name: trans-doxepin
alt_id: CHEBI:166012
def: "A doxepin that has formula C19H21NO." []
synonym: "(3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C19H21NO" RELATED FORMULA [ChEBI:]
synonym: "CN(C)CC\\C=C1/c2ccccc2COc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODQWQRRAPPTVAG-GZTJUZNOBO" EXACT InChIKey [ChEBI:]
xref: Beilstein:4235023 "Beilstein Registry Number"
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" EXACT [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" EXACT [MSDchem:]
synonym: "C19H17NO" RELATED FORMULA [ChEBI:]
synonym: "CN(CC#C)CC1=Cc2ccccc2Oc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLMMOGWZCFQAPU-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:DB0 "MSDchem"
is_a: CHEBI:38926

[Term]
id: CHEBI:39193
name: heptaazaphenalene
synonym: "heptaazaphenalenes" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:38051
name: cyameluric acid
synonym: "Cyamelursaeure" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBKYCCOBOHDCIT-LTOSFFJOCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1502-46-1 "CAS Registry Number"
is_a: CHEBI:38051
relationship: is_tautomer_of CHEBI:38052
relationship: is_tautomer_of CHEBI:38054

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBKYCCOBOHDCIT-PWGQLVACCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:34555 "Beilstein Registry Number"
is_a: CHEBI:38051
relationship: is_tautomer_of CHEBI:38050
relationship: is_tautomer_of CHEBI:38054

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBKYCCOBOHDCIT-RVQYIEHVCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:542266 "Beilstein Registry Number"
is_a: CHEBI:38051
relationship: is_tautomer_of CHEBI:38050
relationship: is_tautomer_of CHEBI:38052

[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" EXACT [ChemIDplus:]
synonym: "melem" EXACT [ChemIDplus:]
synonym: "2,5,8-triamino-1,3,4,6,7,9,9b-heptaaza-phenalene" EXACT [NIST Chemistry WebBook:]
synonym: "2,5,8-triamino-tri-s-triazine" EXACT [ChEBI:]
synonym: "triamino-s-heptazine" EXACT [ChemIDplus:]
synonym: "C6H6N10" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2nc(N)nc3nc(N)nc(n1)n23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YSRVJVDFHZYRPA-ZITBCRHMCS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1502-47-2 "CAS Registry Number"
xref: ChemIDplus:1502-47-2 "CAS Registry Number"
xref: Beilstein:27284 "Beilstein Registry Number"
xref: Gmelin:241276 "Gmelin Registry Number"
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=1/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-UHFFFAOYAU" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOOXLVUNFHBSNL-UFBFGSQYBK" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0133 "UM-BBD compID"
xref: KEGG COMPOUND:C06721 "KEGG COMPOUND"
is_a: CHEBI:23684

[Term]
id: CHEBI:39200
name: benzoisoquinoline
synonym: "benzoisoquinolines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:40071
name: 4-amino-1,8-naphthalimide
alt_id: CHEBI:40064
alt_id: CHEBI:305525
alt_id: CHEBI:36675
def: "A benzoisoquinoline that has formula C12H8N2O2." []
synonym: "6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE" EXACT [MSDchem:]
synonym: "4-aminonaphthalimide" EXACT [ChemIDplus:]
synonym: "6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-aminonaphthalene-1,8-dicarboximide" EXACT [ChemIDplus:]
synonym: "4-amino-1,8-naphthalimide" EXACT [ChemIDplus:]
synonym: "C12H8N2O2" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2C(=O)NC(=O)c3cccc1c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSMIFVHARFVINF-YHMJCDSICE" EXACT InChIKey [ChEBI:]
xref: MSDchem:4AN "MSDchem"
xref: ChemIDplus:1742-95-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUHQFDMJGFZXLP-QVNVCYKHBZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39201

[Term]
id: CHEBI:50375
name: dihydromethanophenazine
alt_id: CHEBI:29574
alt_id: CHEBI:14157
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: "dihydromethanophenazine" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNCNNIYZOUNGMU-QAAQOENVBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11904 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRHMBACMYZITGD-QAAQOENVBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:8741237 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11903 "KEGG COMPOUND"
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+](-c4ccccc4)c2c1)\\N=N\\c5ccc(cc5)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYOFQDFFFPHHNT-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:9234599 "Beilstein Registry Number"
is_a: CHEBI:39201

[Term]
id: CHEBI:39202
name: imidazopurine
synonym: "imidazopurines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:39203
name: dibenzopyran
synonym: "dibenzopyrans" EXACT [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" EXACT [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)
def: "A polymer composed of repeating 9-ethylcarbazole units." []
synonym: "Vinylcarbazole polymer" EXACT [ChemIDplus:]
synonym: "Poly-N-vinylcarbazole" EXACT [ChemIDplus:]
synonym: "9-Vinylcarbazole homopolymer" EXACT [ChemIDplus:]
synonym: "Poly(9-vinylcarbazole)" EXACT [ChemIDplus:]
synonym: "polyvinylcarbazole" EXACT [SUBMITTER:]
synonym: "poly(9-ethenyl-9H-carbazole)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PVK" EXACT [SUBMITTER:]
synonym: "poly(N-vinyl carbazole)" EXACT [ChEBI:]
synonym: "N-Vinylcarbazole homopolymer" EXACT [ChemIDplus:]
synonym: "poly[1-(9H-carbazol-9-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinylcarbazole)" EXACT [SUBMITTER:]
synonym: "polyvinyl carbazole" EXACT [SUBMITTER:]
synonym: "(C14H11N)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9382865 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:25067-59-8 "CAS Registry Number"
xref: ChemIDplus:25067-59-8 "CAS Registry Number"
is_a: CHEBI:53242
is_a: CHEBI:48513

[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" EXACT [ChEMBL:]
synonym: "6-chloro-alpha-methyl-9H-carbazole-2-acetic acid" EXACT [ChEBI:]
synonym: "(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" EXACT [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" EXACT [ChemIDplus:]
synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:]
synonym: "CC(C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUXBGTOOZJQSKH-GPQMBLKYCR" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00821 "DrugBank"
xref: KEGG DRUG:D03410 "KEGG DRUG"
xref: Patent:DE2337340 "Patent"
xref: ChemIDplus:53716-49-7 "CAS Registry Number"
xref: Patent:US3896145 "Patent"
xref: ChEMBL:11262075 "PubMed citation"
xref: Beilstein:487098 "Beilstein Registry Number"
xref: ChEMBL:17181139 "PubMed citation"
xref: ChEMBL:15974585 "PubMed citation"
is_a: CHEBI:48513
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35544

[Term]
id: CHEBI:59206
name: (R)-carprofen
def: "A carprofen that has formula C15H12ClNO2." []
synonym: "(R)-6-chloro-alpha-methylcarbazole-2-acetic acid" EXACT [ChEBI:]
synonym: "carprofeno" RELATED INN [ChemIDplus:]
synonym: "(R)-(-)-carprofen" EXACT [ChEBI:]
synonym: "(R)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" EXACT [ChEBI:]
synonym: "(-)-carprofen" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUXBGTOOZJQSKH-NTVGFZNBDG" EXACT InChIKey [ChEBI:]
xref: Beilstein:6571974 "Beilstein Registry Number"
xref: DrugBank:DB00821 "DrugBank"
is_a: CHEBI:364453
relationship: is_enantiomer_of CHEBI:59207

[Term]
id: CHEBI:59207
name: (S)-carprofen
def: "A carprofen that has formula C15H12ClNO2." []
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" EXACT [ChEBI:]
synonym: "(S)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid" EXACT [ChEBI:]
synonym: "carprofenum" RELATED INN [ChemIDplus:]
synonym: "(S)-2-(6-chloro-9H-carbazol-2-yl)-propionic acid" EXACT [ChEBI:]
synonym: "carprofene" RELATED INN [ChemIDplus:]
synonym: "carprofen" RELATED INN [ChemIDplus:]
synonym: "(S)-(+)-carprofen" EXACT [ChEBI:]
synonym: "(+)-carprofen" EXACT [ChEBI:]
synonym: "C15H12ClNO2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](C(O)=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUXBGTOOZJQSKH-BTEJMFAIDL" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00821 "DrugBank"
xref: Beilstein:6571973 "Beilstein Registry Number"
is_a: CHEBI:364453
relationship: is_enantiomer_of CHEBI:59206

[Term]
id: CHEBI:39206
name: dibenzopyridine
synonym: "dibenzopyridines" EXACT [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" EXACT [ChemIDplus:]
synonym: "N-(2-chloroethyl)-N'-(6-chloro-2-methoxy-9-acridinyl)-N-ethyl-1,3-propanediamine dihydrochloride" EXACT [ChemIDplus:]
synonym: "acridine mustard" EXACT [ChemIDplus:]
synonym: "C21H27Cl4N3O" RELATED FORMULA [ChEBI:]
synonym: "Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWGOWIIEVDAYTC-OPFRJLKWCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:146-59-8 "CAS Registry Number"
is_a: CHEBI:22213
relationship: has_role CHEBI:24853
relationship: has_part CHEBI:37594

[Term]
id: CHEBI:8711
name: quinacrine
alt_id: CHEBI:102355
def: "An acridine that has formula C23H30ClN3O." []
synonym: "2-methoxy-6-chloro-9-diethylaminopentylaminoacridine" EXACT [ChemIDplus:]
synonym: "6-chloro-9-((4-(diethylamino)-1-methylbutyl)amino)-2-methoxyacridine" EXACT [ChemIDplus:]
synonym: "mepacrine" EXACT [ChemIDplus:]
synonym: "4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chloro-7-methoxy-9-(1-methyl-4-diethylaminobutylamino)acridine" EXACT [ChemIDplus:]
synonym: "N(4)-(6-chloro-2-methoxy-9-acridinyl)-N(1),N(1)-diethyl-1,4-pentanediamine" EXACT [ChemIDplus:]
synonym: "Quinacrine" EXACT [KEGG COMPOUND:]
synonym: "C23H30ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPKJTRJOBQGKQK-LNNLXFCOCD" EXACT InChIKey [ChEBI:]
xref: Beilstein:95500 "Beilstein Registry Number"
xref: Beilstein:497807 "Beilstein Registry Number"
xref: KEGG COMPOUND:83-89-6 "CAS Registry Number"
xref: ChemIDplus:83-89-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07339 "KEGG COMPOUND"
is_a: CHEBI:22213
relationship: has_role CHEBI:38068

[Term]
id: CHEBI:37595
name: quinacrine mustard
def: "A nitrogen mustard 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKOBAUFLOGFCMV-LELJVTLKCM" EXACT InChIKey [ChEBI:]
xref: Beilstein:56337 "Beilstein Registry Number"
xref: ChemIDplus:64046-79-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:8711
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" EXACT [MSDchem:]
synonym: "C23H30ClN3O" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPKJTRJOBQGKQK-GRXIUPKXDG" EXACT InChIKey [ChEBI:]
xref: MSDchem:QUN "MSDchem"
is_a: CHEBI:8711
relationship: is_enantiomer_of CHEBI:37597

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPKJTRJOBQGKQK-NBVVHLFCDJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:8711
relationship: is_enantiomer_of CHEBI:49845

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIFINQAUHKZSBV-LQFNOIFHCO" EXACT InChIKey [ChEBI:]
xref: Beilstein:498343 "Beilstein Registry Number"
is_a: CHEBI:22213

[Term]
id: CHEBI:2687
name: amsacrine
alt_id: CHEBI:102580
def: "An acridine that has formula C21H19N3O3S." []
synonym: "4'-(9-Acridinylamino)methanesulfon-m-anisidide" EXACT [ChemIDplus:]
synonym: "Amsacrine" EXACT [KEGG COMPOUND:]
synonym: "N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4'-(9-Acridinylamino)methanesulfon-meta-anisidide" EXACT [ChemIDplus:]
synonym: "mAMSA" EXACT [KEGG COMPOUND:]
synonym: "4'-(9-Acridinylamino)-3'-methoxymethanesulfonanilide" EXACT [KEGG COMPOUND:]
synonym: "4'-(9-Acridinylamino)methanesulphon-m-anisidide" EXACT [ChemIDplus:]
synonym: "C21H19N3O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCPGHVQEEXUHNC-MPIMZMORCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51264-14-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01553 "KEGG COMPOUND"
xref: Beilstein:500176 "Beilstein Registry Number"
xref: KEGG COMPOUND:51264-14-3 "CAS Registry Number"
is_a: CHEBI:35358
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" EXACT [KEGG COMPOUND:]
synonym: "1,3-dihydroxy-N-methylacridone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDALETGZDYOOGB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12093 "KEGG COMPOUND"
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" EXACT [ChEBI:]
is_a: CHEBI:22213

[Term]
id: CHEBI:8452
name: 3,6-diaminoacridine
alt_id: CHEBI:188248
def: "An aminoacridine that has formula C13H11N3." []
synonym: "Proflavin" EXACT [ChemIDplus:]
synonym: "acridine-3,6-diamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "proflavine" EXACT INN [WHO MedNet:]
synonym: "2,8-Diaminoacridine" EXACT [ChemIDplus:]
synonym: "proflavine" EXACT INN [ChEBI:]
synonym: "proflavina" EXACT INN [ChemIDplus:]
synonym: "proflavinum" EXACT INN [ChemIDplus:]
synonym: "2,8-Diaminoacridinium" EXACT [ChemIDplus:]
synonym: "3,6-Diaminoacridinium" EXACT [ChemIDplus:]
synonym: "C13H11N3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc2cc3ccc(N)cc3nc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDVSHHCDHLJJJR-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11181 "KEGG COMPOUND"
xref: Beilstein:166050 "Beilstein Registry Number"
xref: DrugBank:DB01123 "DrugBank"
xref: NIST Chemistry WebBook:92-62-6 "CAS Registry Number"
xref: ChemIDplus:92-62-6 "CAS Registry Number"
is_a: CHEBI:51803
relationship: has_role CHEBI:48218
relationship: has_role CHEBI:50903

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36-37,42,44H,35H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFGGLNMBUNROLG-BMVMHWELCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51245
relationship: has_role CHEBI:38161

[Term]
id: CHEBI:39268
name: dibenzothiazepine
synonym: "dibenzothiazepines" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:39270
name: naphthofuran
synonym: "naphthofurans" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:26580
name: rifamycin
is_a: CHEBI:22565
is_a: CHEBI:39270

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQTCRTQCPJICLD-FZJGRRGMDS" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK05000003 "LIPID MAPS instance"
xref: KEGG COMPOUND:13929-35-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01848 "KEGG COMPOUND"
is_a: CHEBI:26580

[Term]
id: CHEBI:16324
name: rifamycin O
alt_id: CHEBI:15054
alt_id: CHEBI:26579
alt_id: CHEBI:8860
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAFHKEAPVIWLJC-TVUISELRDL" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPK05000004 "LIPID MAPS instance"
xref: KEGG COMPOUND:14487-05-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01849 "KEGG COMPOUND"
is_a: CHEBI:26580

[Term]
id: CHEBI:45367
name: rifabutin
alt_id: CHEBI:497074
alt_id: CHEBI:8857
alt_id: CHEBI:45364
synonym: "1,4-Dihydro-1-deoxy-1',4-didehydro-5'-(2-methylpropyl)-1-oxorifamycin XIV" EXACT [ChemIDplus:]
synonym: "Rifabutin" EXACT [KEGG COMPOUND:]
synonym: "Mycobutin (TN)" EXACT [KEGG DRUG:]
synonym: "4-Deoxo-3,4-(2-spiro(N-isobutyl-4-piperidyl)-2,5-dihydro-1H-imidazo)-rifamycin S" EXACT [ChemIDplus:]
synonym: "Rifabutin" EXACT [KEGG DRUG:]
synonym: "4-N-isobutylspiropiperidylrifamycin S" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATEBXHFBFRCZMA-DVOOEMCODL" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00424 "KEGG DRUG"
xref: KEGG COMPOUND:C07235 "KEGG COMPOUND"
xref: ChemIDplus:72559-06-9 "CAS Registry Number"
xref: KEGG COMPOUND:72559-06-9 "CAS Registry Number"
is_a: CHEBI:26580
relationship: has_role CHEBI:33231

[Term]
id: CHEBI:26604
name: santonin
synonym: "santonins" EXACT [ChEBI:]
synonym: "santonin" EXACT [ChEBI:]
relationship: has_role CHEBI:25491
is_a: CHEBI:39270

[Term]
id: CHEBI:16363
name: alpha-santonin
alt_id: CHEBI:10331
alt_id: CHEBI:540666
alt_id: CHEBI:26603
alt_id: CHEBI:12342
alt_id: CHEBI:22468
def: "A santonin that has formula C15H18O3." []
synonym: "(-)-alpha-Santonin" EXACT [NIST Chemistry WebBook:]
synonym: "(11S)-6alpha-hydroxy-3-oxoeudesma-1,4-dien-12-oic acid gamma-lactone" EXACT [NIST Chemistry WebBook:]
synonym: "Santoninic anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "(-)-Santonin" EXACT [NIST Chemistry WebBook:]
synonym: "6alpha-hydroxy-3-oxo-11-epiisoeusantona-1,4-dienic acid gamma-lactone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJHDMGJURBVLLE-BOCCBSBMBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:481-06-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:481-06-1 "CAS Registry Number"
xref: Beilstein:89489 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103190001 "LIPID MAPS instance"
xref: KEGG COMPOUND:C02206 "KEGG COMPOUND"
xref: KEGG COMPOUND:481-06-1 "CAS Registry Number"
is_a: CHEBI:26604

[Term]
id: CHEBI:16850
name: 1,2-dihydro-alpha-santonin
alt_id: CHEBI:20207
alt_id: CHEBI:502
alt_id: CHEBI:11154
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYHGCPJCCQBRMP-BOCCBSBMBM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18409-93-3 "CAS Registry Number"
xref: Beilstein:87783 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02771 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16363

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJHDMGJURBVLLE-OMSPQPPYBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:89490 "Beilstein Registry Number"
xref: LIPID MAPS:LMPR0103190004 "LIPID MAPS instance"
xref: ChemIDplus:481-07-2 "CAS Registry Number"
xref: KEGG COMPOUND:481-07-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09545 "KEGG COMPOUND"
is_a: CHEBI:26604

[Term]
id: CHEBI:39432
name: furochromene
synonym: "furochromenes" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[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" EXACT [ChEBI:]
synonym: "C16H16O9" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(O)c(C(CO)C(O)CO)c2oc(=O)c3C(=O)OCc3c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJMGNWKFBVWTKO-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11409944 "PubMed citation"
is_a: CHEBI:39432
is_a: CHEBI:27136

[Term]
id: CHEBI:39433
name: azulenofuran
synonym: "azulenofurans" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:39441
name: benzothienopyrimidine
synonym: "benzothienopyrimidines" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:46830
name: cyclopentacyclononaoxirene
synonym: "cyclopentacyclononaoxirenes" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38104

[Term]
id: CHEBI:46980
name: pyrimidobenzothiazine
synonym: "pyrimidobenzothiazines" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:46985
name: thienopyrroloimidazole
synonym: "thienopyrroloimidazoles" EXACT [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" EXACT [ChEBI:]
synonym: "dibenzoazepines" EXACT [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:9738
name: trimipramine
alt_id: CHEBI:127385
def: "A dibenzoazepine that has formula C20H26N2." []
synonym: "5-(gamma-dimethylamino-beta-methylpropyl)-10,11-dihydro-5H-dibenzo[b,f]azepine" EXACT [NIST Chemistry WebBook:]
synonym: "trimeproprimine" EXACT [NIST Chemistry WebBook:]
synonym: "10,11-dihydro-N,N,beta-trimethyl-5H-dibenz[b,f]azepine-5-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "5-[3-(dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine" EXACT [NIST Chemistry WebBook:]
synonym: "RP-7162" EXACT [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" EXACT [ChemIDplus:]
synonym: "beta-methylimipramine" EXACT [NIST Chemistry WebBook:]
synonym: "Trimipramine" EXACT [ChemIDplus:]
synonym: "Trimeprimine" EXACT [ChemIDplus:]
synonym: "C20H26N2" RELATED FORMULA [KEGG DRUG:]
synonym: "CC(CN(C)C)CN1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSCDBOWYZJWBIY-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00394 "KEGG DRUG"
xref: ChemIDplus:739-71-9 "CAS Registry Number"
xref: ChemIDplus:1321466 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:739-71-9 "CAS Registry Number"
is_a: CHEBI:36809
relationship: has_functional_parent CHEBI:47499
is_a: CHEBI:47804

[Term]
id: CHEBI:47780
name: clomipramine
alt_id: CHEBI:47359
alt_id: CHEBI:3754
def: "A dibenzoazepine that has formula C19H23ClN2." []
synonym: "3-chloroimipramine" EXACT [ChemIDplus:]
synonym: "3-(3-chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "chlorimipramine" EXACT [NIST Chemistry WebBook:]
synonym: "monochlorimipramine" EXACT [NIST Chemistry WebBook:]
synonym: "G 34586" EXACT [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: "3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" EXACT [MSDchem:]
synonym: "Clomipramine" EXACT [KEGG COMPOUND:]
synonym: "C19H23ClN2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDLIGKIOYRNHDA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:303-49-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:303-49-1 "CAS Registry Number"
xref: ChemIDplus:1323477 "Beilstein Registry Number"
xref: MSDchem:CXX "MSDchem"
xref: KEGG COMPOUND:303-49-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06918 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:47499
is_a: CHEBI:47804
is_a: CHEBI:36809

[Term]
id: CHEBI:47781
name: desipramine
alt_id: CHEBI:4448
alt_id: CHEBI:47393
alt_id: CHEBI:106243
def: "A dibenzoazepine that has formula C18H22N2." []
synonym: "5-(gamma-methylaminopropyl)iminodibenzyl" EXACT [ChemIDplus:]
synonym: "DMI" EXACT [ChemIDplus:]
synonym: "monodemethylimipramine" EXACT [ChemIDplus:]
synonym: "desipramina" EXACT INN [ChEBI:]
synonym: "norimipramine" EXACT [NIST Chemistry WebBook:]
synonym: "N-(3-methylaminopropyl)iminobibenzyl" EXACT [ChemIDplus:]
synonym: "desipramine" RELATED INN [ChEBI:]
synonym: "demethylimipramine" EXACT [ChemIDplus:]
synonym: "desipraminum" EXACT INN [ChEBI:]
synonym: "Desipramin" EXACT [ChemIDplus:]
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "desmethylimipramine" EXACT [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" EXACT [MSDchem:]
synonym: "C18H22N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CNCCCN1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCYAFALTSJYZDH-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D07791 "KEGG DRUG"
xref: ChemIDplus:50-47-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-47-5 "CAS Registry Number"
xref: ChemIDplus:1432747 "Beilstein Registry Number"
xref: DrugBank:DB01151 "DrugBank"
xref: KEGG COMPOUND:C06943 "KEGG COMPOUND"
xref: KEGG COMPOUND:50-47-5 "CAS Registry Number"
xref: MSDchem:DSM "MSDchem"
is_a: CHEBI:47804
relationship: has_role CHEBI:35640
relationship: has_role CHEBI:50949
relationship: has_role CHEBI:48873
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:37955
is_a: CHEBI:36809

[Term]
id: CHEBI:47499
name: imipramine
alt_id: CHEBI:5881
alt_id: CHEBI:47498
alt_id: CHEBI:100605
def: "A dibenzoazepine that has formula C19H24N2." []
synonym: "imipramine" RELATED INN [ChemIDplus:]
synonym: "Antideprin" EXACT BRAND_NAME [DrugBank:]
synonym: "imipraminum" EXACT INN [ChemIDplus:]
synonym: "Imipramin" EXACT [ChEBI:]
synonym: "imizine" EXACT [NIST Chemistry WebBook:]
synonym: "3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Melipramine" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Imipramine" EXACT [KEGG COMPOUND:]
synonym: "N-(gamma-dimethylaminopropyl)iminodibenzyl" EXACT [NIST Chemistry WebBook:]
synonym: "5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine" EXACT [NIST Chemistry WebBook:]
synonym: "10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine" EXACT [NIST Chemistry WebBook:]
synonym: "Irmin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE" EXACT [MSDchem:]
synonym: "C19H24N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)CCCN1c2ccccc2CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCGWQEUPMDMJNV-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Patent:US2554736 "Patent"
xref: DrugBank:DB00458 "DrugBank"
xref: KEGG COMPOUND:C07049 "KEGG COMPOUND"
xref: Beilstein:256892 "Beilstein Registry Number"
xref: Gmelin:1572523 "Gmelin Registry Number"
xref: KEGG COMPOUND:50-49-7 "CAS Registry Number"
xref: ChemIDplus:50-49-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:50-49-7 "CAS Registry Number"
xref: MSDchem:IXX "MSDchem"
is_a: CHEBI:47804
is_a: CHEBI:36809

[Term]
id: CHEBI:47782
name: lofepramine
alt_id: CHEBI:239311
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" EXACT [ChemIDplus:]
synonym: "4'-chloro-2-((3-(10,11-dihydro-5H-dibenz(b,f)azepin5-yl)propyl)methylamino)acetophenone" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone" EXACT [ChEBI:]
synonym: "C26H27ClN2O" RELATED FORMULA [ChEBI:]
synonym: "CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAPNXPWPAUFAJU-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23047-25-8 "CAS Registry Number"
xref: Beilstein:1406318 "Beilstein Registry Number"
is_a: CHEBI:36809
is_a: CHEBI:47804

[Term]
id: CHEBI:51137
name: mianserin
alt_id: CHEBI:100573
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" EXACT INN [WHO MedNet:]
synonym: "mianserina" EXACT INN [WHO MedNet:]
synonym: "mianserin" RELATED INN [WHO MedNet:]
synonym: "mianserinum" EXACT INN [WHO MedNet:]
synonym: "1,2,3,4,10,14b-Hexahydro-2-methyldibenzo(c,f)pyrazino(1,2-a)azepine" EXACT [ChemIDplus:]
synonym: "C18H20N2" RELATED FORMULA [ChemIDplus:]
synonym: "CN1CCN2C(C1)c3ccccc3Cc4ccccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEQUQVLFIPOEMF-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Patent:NL6603256 "Patent"
xref: Patent:US3534041 "Patent"
xref: ChemIDplus:24219-97-4 "CAS Registry Number"
xref: DrugBank:DB06148 "DrugBank"
xref: Beilstein:755346 "Beilstein Registry Number"
is_a: CHEBI:47804
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:35678
relationship: has_role CHEBI:35717
relationship: has_role CHEBI:37890
relationship: has_role CHEBI:35640
relationship: has_role CHEBI:48279

[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" EXACT [ChemIDplus:]
synonym: "5H-Dibenz(b,f)azepine-5-carboxamide" EXACT [ChemIDplus:]
synonym: "5H-dibenzo[b,f]azepine-5-carboxamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbamazepinum" EXACT INN [ChemIDplus:]
synonym: "5-Carbamyl-5H-dibenzo(b,f)azepine" EXACT [ChemIDplus:]
synonym: "carbamazepina" EXACT INN [ChemIDplus:]
synonym: "5-carbamoyl-5H-dibenz[b,f]azepine" EXACT [NIST Chemistry WebBook:]
synonym: "carbamazepine" RELATED INN [ChemIDplus:]
synonym: "5-Carbamoyl-5H-dibenzo(b,f)azepine" EXACT [ChemIDplus:]
synonym: "Carbamazepen" EXACT [ChemIDplus:]
synonym: "C15H12N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=O)N1c2ccccc2C=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFGPTBGBLSHEPO-ZHLVXTBQCX" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00564 "DrugBank"
xref: ChemIDplus:298-46-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06868 "KEGG COMPOUND"
xref: KEGG DRUG:D00252 "KEGG DRUG"
xref: Beilstein:1246090 "Beilstein Registry Number"
xref: KEGG COMPOUND:298-46-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:298-46-4 "CAS Registry Number"
xref: CiteXplore:7602118 "PubMed citation"
xref: ChEMBL:10411478 "PubMed citation"
is_a: CHEBI:47804
relationship: has_role CHEBI:35623

[Term]
id: CHEBI:47975
name: imidazoquinazoline
synonym: "imidazoquinazolines" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTBXOEAOVRKTNQ-YHMJCDSICV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:68475-42-3 "CAS Registry Number"
xref: DrugBank:68475-42-3 "CAS Registry Number"
xref: KEGG DRUG:D07455 "KEGG DRUG"
xref: DrugBank:DB00261 "DrugBank"
xref: Beilstein:619582 "Beilstein Registry Number"
xref: KEGG DRUG:68475-42-3 "CAS Registry Number"
is_a: CHEBI:47975
relationship: has_role CHEBI:50249
relationship: has_role CHEBI:50427
relationship: has_role CHEBI:48675
relationship: has_role CHEBI:35554

[Term]
id: CHEBI:47976
name: pyrimidopurine
synonym: "pyrimidopurines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:48133
name: pyrroloindole
synonym: "pyrroloindoles" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:48134
name: pyrimidobenzoxazine
synonym: "pyrimidobenzoxazines" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:48338
name: pyrazinoisoquinoline
synonym: "pyrazinoisoquinolines" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:48593
name: benzocycloheptapyridine
synonym: "benzocycloheptapyridines" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:48719
name: thienobenzothiophene
synonym: "thienobenzothiophenes" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48888
name: pyridoindole
synonym: "pyridoindoles" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:26979

[Term]
id: CHEBI:48892
name: cyclopentaimidazothiazole
synonym: "cyclopentaimidazothiazoles" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:48900
name: thiazoloisoindole
synonym: "thiazoloisoindoles" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[Term]
id: CHEBI:236401
name: (9bR)-9b-(3-methylphenyl)-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
alt_id: CHEBI:41136
is_a: CHEBI:48900

[Term]
id: CHEBI:235960
name: (9bS)-9b-phenyl-2,3-dihydro[1,3]thiazolo[2,3-a]isoindol-5(9bH)-one
alt_id: CHEBI:45971
is_a: CHEBI:48900

[Term]
id: CHEBI:48903
name: naphthothiazole
synonym: "naphthothiazoles" EXACT [ChEBI:]
is_a: CHEBI:38101
is_a: CHEBI:38106
is_a: CHEBI:26979

[Term]
id: CHEBI:48904
name: benzoimidazothiazole
synonym: "benzoimidazothiazoles" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101
is_a: CHEBI:38106

[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:48908
name: triazolobenzothiazole
synonym: "triazolobenzothiazoles" EXACT [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
alt_id: CHEBI:159519
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" EXACT [ChemIDplus:]
synonym: "2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine" EXACT [NIST Chemistry WebBook:]
synonym: "loxapinum" EXACT INN [ChemIDplus:]
synonym: "loxapine" RELATED INN [ChemIDplus:]
synonym: "Cloxazepine" EXACT BRAND_NAME [DrugBank:]
synonym: "loxapina" EXACT INN [ChemIDplus:]
synonym: "Loxapine" EXACT [KEGG COMPOUND:]
synonym: "C18H18ClN3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJGVXQDUIWGIRW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02340 "KEGG DRUG"
xref: Patent:US3412193 "Patent"
xref: NIST Chemistry WebBook:1977-10-2 "CAS Registry Number"
xref: Patent:NL6406089 "Patent"
xref: ChemIDplus:1977-10-2 "CAS Registry Number"
xref: Beilstein:626753 "Beilstein Registry Number"
xref: Patent:US3546226 "Patent"
xref: DrugBank:DB00408 "DrugBank"
xref: KEGG COMPOUND:1977-10-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07104 "KEGG COMPOUND"
is_a: CHEBI:50840

[Term]
id: CHEBI:50918
name: pyrroloquinoline
synonym: "pyrroloquinolines" EXACT [ChEBI:]
synonym: "pyrroloquinoline" EXACT [ChEBI:]
is_a: CHEBI:26979
is_a: CHEBI:38101

[Term]
id: CHEBI:26461
name: pyrroloquinoline cofactor
xref: COMe:MOL000075 "COMe"
relationship: has_role CHEBI:23357
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:6552
alt_id: CHEBI:126773
alt_id: CHEBI:19039
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" EXACT [ChemIDplus:]
synonym: "1-{[2-(diethylamino)ethyl]amino}-4-methyl-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "lucanthone" RELATED INN [ChemIDplus:]
synonym: "lucantona" EXACT INN [ChemIDplus:]
synonym: "lucanthonum" EXACT INN [ChemIDplus:]
synonym: "Lucanthone" EXACT [KEGG COMPOUND:]
synonym: "C20H24N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBQPGGIHOFZRGH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB04967 "DrugBank"
xref: Beilstein:312369 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11715 "KEGG COMPOUND"
xref: KEGG COMPOUND:479-50-5 "CAS Registry Number"
xref: ChemIDplus:479-50-5 "CAS Registry Number"
relationship: has_role CHEBI:38941
is_a: CHEBI:50930

[Term]
id: CHEBI:52768
name: hycanthone
alt_id: CHEBI:126812
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" EXACT [ChemIDplus:]
synonym: "hycanthonum" EXACT INN [ChemIDplus:]
synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one" EXACT [ChemIDplus:]
synonym: "Lucanthone metabolite" EXACT [ChemIDplus:]
synonym: "1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)thioxanthen-9-one" EXACT [ChemIDplus:]
synonym: "hicantona" EXACT INN [ChemIDplus:]
synonym: "1-(2-diethylaminoethylamino)-4-(hydroxymethyl)thioxanthen-9-one" EXACT [ChEBI:]
synonym: "1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "hycanthone" RELATED INN [KEGG DRUG:]
synonym: "Hycanthone" EXACT [KEGG DRUG:]
synonym: "C20H24N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFZWMTSUNYWVBU-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3105-97-3 "CAS Registry Number"
xref: Patent:US3294803 "Patent"
xref: Patent:NL6410359 "Patent"
xref: Patent:US3312598 "Patent"
xref: KEGG DRUG:3105-97-3 "CAS Registry Number"
xref: Beilstein:1402722 "Beilstein Registry Number"
xref: KEGG DRUG:D00541 "KEGG DRUG"
is_a: CHEBI:50930
relationship: has_role CHEBI:38941
relationship: has_functional_parent CHEBI:51052

[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" EXACT [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" EXACT [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" EXACT [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=C3C=CC=[N+]13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUHHEAYOTAJBPT-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1746256 "Gmelin Registry Number"
xref: Beilstein:8139995 "Beilstein Registry Number"
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" EXACT [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)C2=[N+]3C(C=C2)=Cc4ccc(-c5cccs5)n4[B-]3(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HQMDVGPFFTVIIE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:51107

[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" EXACT [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)=Cc3ccc(-c4ccc[nH]4)n3[B-]2(F)F)C(=O)OCOC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFHBUNFOPLJWOX-JGQOHXQGCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
relationship: has_role CHEBI:51217
relationship: has_functional_parent CHEBI:51107

[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" EXACT [ChEBI:]
is_a: CHEBI:51108
relationship: has_role CHEBI:37958

[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: "Cc1cc(C)n2c1C(c3ccc(I)cc3)=C4C(C)=CC(C)=[N+]4[B-]2(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPZZHCAOEMWMSI-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:8442817 "Beilstein Registry Number"
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: "Cc1cc(C)n2c1C(c3ccccc3)=C4C(C)=CC(C)=[N+]4[B-]2(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QFNRXPJMRSOECW-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:8791276 "Beilstein Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h22H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXZBATLAPYSXND-QWOVJGMICK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52117
name: DND-99 dye
def: "A BODIPY dye that has formula C20H24BF2N5O." []
synonym: "LysoTracker Red DND-99" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYYUXMKNXUZBMO-LNNLXFCOCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51123
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51226
name: epicocconone
def: "A natural cell-permeable fluorescent compound isolated from the fungus Epicoccum nigrum." []
synonym: "Lightning Fast" EXACT [ChEBI:]
synonym: "Lava Purple" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKMBMIMLVFMXRW-LYYFRFARBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:9529236 "Beilstein Registry Number"
is_a: CHEBI:26979
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51962
name: naftalofo
def: "An organic heterotricyclic compound that has formula C16H16NO6P." []
synonym: "Rametin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "ENT 25567" EXACT [ChemIDplus:]
synonym: "phtalophos" EXACT [ChemIDplus:]
synonym: "Bayer 25820" EXACT 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" EXACT [ChemIDplus:]
synonym: "Maretin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "naftalofosum" EXACT INN [ChemIDplus:]
synonym: "S-940" EXACT [ChemIDplus:]
synonym: "naphthalophos" EXACT [ChemIDplus:]
synonym: "C16H16NO6P" RELATED FORMULA [ChEBI:]
synonym: "CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(C1=O)c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNSIFYWAPWSAIJ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Patent:DE962608 "Patent"
xref: ChemIDplus:1551429 "Beilstein Registry Number"
xref: ChemIDplus:1491-41-4 "CAS Registry Number"
is_a: CHEBI:26979
relationship: has_role CHEBI:35443

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13,15,18-19H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKOHPNNPOQMIGG-JDLGYYTBCY" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12571226 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT [ChEMBL:]
synonym: "C18H20FN3O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSDSWSVVBLHKDQ-LQFNOIFHCT" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01165 "DrugBank"
xref: KEGG COMPOUND:82419-36-1 "CAS Registry Number"
xref: CiteXplore:11710934 "PubMed citation"
xref: KEGG DRUG:D00453 "KEGG DRUG"
xref: KEGG COMPOUND:C07321 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "chromenopyridine" EXACT [ChEBI:]
synonym: "chromenopyridines" EXACT [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" EXACT [ChEBI:]
synonym: "dibenzooxazepines" EXACT [ChEBI:]
is_a: CHEBI:26979

[Term]
id: CHEBI:2675
name: amoxapine
alt_id: CHEBI:255045
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" EXACT INN [ChemIDplus:]
synonym: "amoxapinum" EXACT 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" EXACT [NIST Chemistry WebBook:]
synonym: "Desmethylloxapin" EXACT [ChemIDplus:]
synonym: "C17H16ClN3O" RELATED FORMULA [KEGG DRUG:]
synonym: "Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWGDMFLQWFTERH-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Patent:US3663696 "Patent"
xref: DrugBank:DB00543 "DrugBank"
xref: ChemIDplus:14028-44-5 "CAS Registry Number"
xref: DrugBank:14028-44-5 "CAS Registry Number"
xref: Beilstein:832057 "Beilstein Registry Number"
xref: KEGG DRUG:14028-44-5 "CAS Registry Number"
xref: Patent:FR1508536 "Patent"
xref: KEGG DRUG:D00228 "KEGG DRUG"
xref: NIST Chemistry WebBook:14028-44-5 "CAS Registry Number"
is_a: CHEBI:53802
is_a: CHEBI:36809
relationship: has_role CHEBI:35469
relationship: has_role CHEBI:35640
relationship: has_role CHEBI:48561
relationship: has_role CHEBI:50949

[Term]
id: CHEBI:36468
name: polycyclic ether
synonym: "polycyclic ethers" EXACT [ChEBI:]
is_a: CHEBI:37406
is_a: CHEBI:38166

[Term]
id: CHEBI:36467
name: ciguatoxin
def: "A polycyclic ether that has formula C60H86O19." []
synonym: "CTX 1" EXACT [ChemIDplus:]
synonym: "Ciguatoxin 1" EXACT [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" EXACT [ChemIDplus:]
synonym: "Ciguatoxin CTX 1" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYVRIXWNTVOIRD-LRHBOZQDBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:3646734 "Beilstein Registry Number"
xref: ChemIDplus:11050-21-8 "CAS Registry Number"
xref: Beilstein:5374716 "Beilstein Registry Number"
relationship: has_role CHEBI:27026
is_a: CHEBI:36468

[Term]
id: CHEBI:44658
name: okadaic acid
alt_id: CHEBI:44655
alt_id: CHEBI:7733
alt_id: CHEBI:118873
def: "A polycyclic ether that has formula C44H68O13." []
synonym: "9,10-Deepithio-9,10-didehydroacanthifolicin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h48H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNDVLZJODHBUFM-JOWSOXTJDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78111-17-8 "CAS Registry Number"
xref: Beilstein:4900372 "Beilstein Registry Number"
xref: Beilstein:5471989 "Beilstein Registry Number"
xref: Beilstein:4640246 "Beilstein Registry Number"
is_a: CHEBI:36468
relationship: has_role CHEBI:37153
relationship: has_role CHEBI:22986

[Term]
id: CHEBI:38163
name: organic heterotetracyclic compound
synonym: "organic heterotetracyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:38303
name: azirinopyrroloindole
synonym: "azirinopyrroloindoles" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:38512
name: dibenzoquinolizine
synonym: "dibenzoquinolizines" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:38518
name: benzophenanthridine
synonym: "benzophenanthridines" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:38834
name: benzofurochromene
synonym: "benzofurochromenes" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38104

[Term]
id: CHEBI:17556
name: phaseollidin
alt_id: CHEBI:14774
alt_id: CHEBI:8044
alt_id: CHEBI:605114
alt_id: CHEBI:546261
alt_id: CHEBI:25948
def: "A benzofurochromene 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 [UniProt:]
synonym: "Phaseollidin" EXACT [KEGG COMPOUND:]
synonym: "(-)-Phaseollidin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFWYIUYVHYPQNX-JXFKEZNVBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:4820124 "Beilstein Registry Number"
xref: ChemIDplus:37831-70-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05230 "KEGG COMPOUND"
xref: KEGG COMPOUND:37831-70-2 "CAS Registry Number"
is_a: CHEBI:38834
relationship: has_role CHEBI:26115

[Term]
id: CHEBI:17465
name: phaseollidin hydrate
alt_id: CHEBI:14775
alt_id: CHEBI:25949
alt_id: CHEBI:8045
def: "A benzofurochromene 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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSSHIKBOZWMDTR-KXBFYZLABZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05229 "KEGG COMPOUND"
is_a: CHEBI:38834
relationship: has_role CHEBI:26115

[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: "medicarpin" EXACT [UniProt:]
synonym: "(6aR,11aR)-6a,11a-dihydro-9-methoxy-6H-benzofuro[3,2c][1]benzopyran-3-ol" EXACT [ChEBI:]
synonym: "C16H14O4" RELATED FORMULA [ChEBI:]
synonym: "COc1ccc2C3COc4cc(O)ccc4C3Oc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSRJSISNDPOJOP-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1322055 "Beilstein Registry Number"
is_a: CHEBI:38834
relationship: has_role CHEBI:26115

[Term]
id: CHEBI:6714
name: (+)-medicarpin
alt_id: CHEBI:522935
def: "A medicarpin that has formula C16H14O4." []
synonym: "Medicarpin" EXACT [KEGG COMPOUND:]
synonym: "(6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxy-9-methoxypterocarpan" EXACT [KEGG COMPOUND:]
synonym: "C16H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12COc3cc(O)ccc3[C@@]1([H])Oc4cc(OC)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSRJSISNDPOJOP-CZUORRHYBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01729 "KEGG COMPOUND"
xref: KEGG COMPOUND:33983-40-3 "CAS Registry Number"
xref: Beilstein:5288261 "Beilstein Registry Number"
is_a: CHEBI:16114
relationship: is_enantiomer_of CHEBI:100

[Term]
id: CHEBI:100
name: (-)-medicarpin
alt_id: CHEBI:507156
def: "A medicarpin that has formula C16H14O4." []
synonym: "(-)-Medicarpin" EXACT [KEGG COMPOUND:]
synonym: "medicarpin" RELATED [ChemIDplus:]
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])Oc4cc(OC)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSRJSISNDPOJOP-BBRMVZONBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32383-76-9 "CAS Registry Number"
xref: KEGG COMPOUND:C10503 "KEGG COMPOUND"
xref: Beilstein:1257009 "Beilstein Registry Number"
xref: KEGG COMPOUND:32383-76-9 "CAS Registry Number"
is_a: CHEBI:16114
relationship: is_enantiomer_of CHEBI:6714

[Term]
id: CHEBI:39252
name: pyridophenoxazine
synonym: "pyridophenoxazines" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101
is_a: CHEBI:38104

[Term]
id: CHEBI:39265
name: dibenzonaphthyridine
synonym: "dibenzonaphthyridines" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZHOANKNVRPRGI-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:10227 "Beilstein Registry Number"
is_a: CHEBI:39265

[Term]
id: CHEBI:39266
name: azatetracycloalkane
synonym: "azatetracycloalkanes" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:39267
name: oxatetracycloalkane
synonym: "oxatetracycloalkanes" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38104

[Term]
id: CHEBI:48156
name: benzopyrrolopteridine
synonym: "benzopyrrolopteridines" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:48346
name: pyrazinopyridoindole
synonym: "pyrazinopyridoindoles" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:48631
name: pyridocarbazole
synonym: "pyridocarbazoles" EXACT [ChEBI:]
is_a: CHEBI:38163
is_a: CHEBI:38101

[Term]
id: CHEBI:49316
name: isoquinolinonaphthyridine
synonym: "isoquinolinonaphthyridine" EXACT [ChEBI:]
synonym: "isoquinolinonaphthyridines" EXACT [ChEBI:]
is_a: CHEBI:38163

[Term]
id: CHEBI:50359
name: naphthoisochromene
synonym: "naphthoisochromene" EXACT [ChEBI:]
synonym: "naphthoisochromenes" EXACT [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" EXACT [ChemIDplus:]
synonym: "Thermorubin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGEDVBUCHDZLTH-IVVWEFAMDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5232902 "Beilstein Registry Number"
xref: ChemIDplus:37577-75-6 "CAS Registry Number"
is_a: CHEBI:50359

[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" EXACT [ChEBI:]
synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,6a,9,10(6H)-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "brasilin" EXACT [ChemIDplus:]
synonym: "C16H14O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc4cc(O)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHUTZOCTZJUKC-JKSUJKDBBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C09920 "KEGG COMPOUND"
xref: KEGG COMPOUND:474-07-7 "CAS Registry Number"
xref: Beilstein:4198570 "Beilstein Registry Number"
xref: ChemIDplus:474-07-7 "CAS Registry Number"
is_a: CHEBI:38163

[Term]
id: CHEBI:51686
name: haematoxylin
def: "An organic heterotetracyclic compound that has formula C16H14O6." []
synonym: "hematoxylin" EXACT [ChemIDplus:]
synonym: "hematoxilina" EXACT [ChEBI:]
synonym: "7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hematoxyline" EXACT [ChEBI:]
synonym: "7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" EXACT [ChemIDplus:]
synonym: "Haematoxylin" EXACT [ChEBI:]
synonym: "C16H14O6" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZUVPPKBWHMQCE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:517-28-2 "CAS Registry Number"
xref: Beilstein:91399 "Beilstein Registry Number"
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)COc4c(O)c(O)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZUVPPKBWHMQCE-CJNGLKHVBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:7383764 "Beilstein Registry Number"
is_a: CHEBI:51686
relationship: is_enantiomer_of CHEBI:5601

[Term]
id: CHEBI:5601
name: (+)-haematoxylin
alt_id: CHEBI:590384
def: "A haematoxylin that has formula C16H14O6." []
synonym: "Haematoxylin" RELATED [KEGG COMPOUND:]
synonym: "cis-(+)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" EXACT [ChemIDplus:]
synonym: "hydroxybrazilin" EXACT [ChemIDplus:]
synonym: "(6aS,11bR)-7,11b-dihydroindeno[2,1-c]chromene-3,4,6a,9,10(6H)-pentol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+)-hematoxylin" EXACT [ChemIDplus:]
synonym: "(6aS,11bR)-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-3,4,6a,9,10(6H)-pentol" EXACT [ChemIDplus:]
synonym: "hydroxybrasilin" EXACT [ChemIDplus:]
synonym: "C16H14O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@]12c3cc(O)c(O)cc3C[C@@]1(O)COc4c(O)c(O)ccc24" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WZUVPPKBWHMQCE-XJKSGUPXBW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:517-28-2 "CAS Registry Number"
xref: KEGG COMPOUND:C09931 "KEGG COMPOUND"
xref: Beilstein:1688573 "Beilstein Registry Number"
xref: ChemIDplus:517-28-2 "CAS Registry Number"
is_a: CHEBI:51686
relationship: is_enantiomer_of CHEBI:51684

[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" EXACT [ChEBI:]
synonym: "tetracyclic antidepressants" EXACT [ChEBI:]
synonym: "antidepresivos tetraciclicos" EXACT [ChEBI:]
synonym: "antidepresivo tetraciclico" EXACT [ChEBI:]
relationship: has_role CHEBI:35469
is_a: CHEBI:38163

[Term]
id: CHEBI:52169
name: nile red dye
alt_id: CHEBI:340733
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VOFUROIFQGPCGE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7385-67-3 "CAS Registry Number"
xref: Beilstein:279110 "Beilstein Registry Number"
is_a: CHEBI:38163
relationship: has_role CHEBI:51217

[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 ring which is in turn fused to a pteridine ring system." []
synonym: "8-amino-2,12-dihydroxy-4a,5a,6,9-tetrahydro[1,3,2]dioxaphosphinino[4',5':5,6]pyrano[3,2-g]pteridin-10(4H)-one 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10N5O7P" RELATED FORMULA [ChEBI:]
synonym: "Nc1nc2NC3OC4COP(O)(=O)OC4=C(O)C3=Nc2c(=O)[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N5O7P/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/h2,9,16H,1H2,(H,18,19)(H4,11,13,14,15,17)/f/h13,15,18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLVLKCZVISGWME-PHKGMXBJCW" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12571226 "PubMed citation"
is_a: CHEBI:38163
is_a: CHEBI:38104
is_a: CHEBI:38101


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15,18H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGQUKWWNQLHTIK-VYYQXHRWCO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3539912 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h27H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFXCJFQICVRUFT-XRJCTRHOCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:11537290 "Beilstein Registry Number"
is_a: CHEBI:38163

[Term]
id: CHEBI:38164
name: organic heteropentacyclic compound
synonym: "organic heteropentacyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:16470
name: glyceollin
alt_id: CHEBI:24342
alt_id: CHEBI:14332
alt_id: CHEBI:5444
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" EXACT [KEGG COMPOUND:]
synonym: "C20H18O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1c3C=CC(C)(C)Oc3ccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIFYYPKWOQSCRI-AZUAARDMBS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:57103-57-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01701 "KEGG COMPOUND"
is_a: CHEBI:38164

[Term]
id: CHEBI:48210
name: cyclopentafurofurochromene
synonym: "cyclopentafurofurochromenes" EXACT [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" EXACT [ChEBI:]
relationship: has_role CHEBI:25442
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQIQSTLJSLGHID-WNWIJWBNBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1162-65-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06800 "KEGG COMPOUND"
xref: ChemIDplus:1162-65-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRZBEIPOZPNWID-MIOCFURKBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:75084-29-6 "CAS Registry Number"
xref: Beilstein:8513204 "Beilstein Registry Number"
xref: CiteXplore:11409944 "PubMed citation"
is_a: CHEBI:22271
relationship: has_functional_parent CHEBI:2504

[Term]
id: CHEBI:30725
name: aflatoxin B1 exo-8,9-epoxide
def: "An aflatoxin that has formula C17H12O7." []
synonym: "Aflatoxin B1 2,3-epoxide" EXACT [ChemIDplus:]
synonym: "Aflatoxin B1 exo-8,9-oxide" EXACT [ChemIDplus:]
synonym: "2,3-Epoxyaflatoxin B1" EXACT [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" EXACT [ChemIDplus:]
synonym: "Aflatoxin B1 8,9-epoxide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHBXRZGALJGBPA-IRWJRLHMBK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:42583-46-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "aflatoxin B1 exo-8,9-epoxide-GSH" EXACT [ChEBI:]
synonym: "8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1" EXACT [KEGG COMPOUND:]
synonym: "Aflatoxin B1exo-8,9-epoxide-GSH" EXACT [KEGG COMPOUND:]
synonym: "Afb(1)-gsh" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h29-30,33,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYDBAPNRLUDIAS-GUTSQYGXDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11278 "KEGG COMPOUND"
xref: KEGG COMPOUND:68385-50-2 "CAS Registry Number"
xref: ChemIDplus:68385-50-2 "CAS Registry Number"
is_a: CHEBI:22271

[Term]
id: CHEBI:48209
name: aflatoxin B2
is_a: CHEBI:22271

[Term]
id: CHEBI:48626
name: pyranoindolizinoquinoline
synonym: "pyranoindolizinoquinolines" EXACT [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" EXACT [ChEBI:]
synonym: "C18H10N4" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVQAWSJMUYMNQN-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:681298 "Gmelin Registry Number"
is_a: CHEBI:38164

[Term]
id: CHEBI:51248
name: Alexa Fluor 594
synonym: "C39H37N3O13S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38164
relationship: has_role CHEBI:51217

[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: "CN1c2cc3OC4=CC5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c6ccc(cc6C(O)=O)C(=O)ON7C(=O)CCC7=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45,48H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWHCBZDWVYWWLE-SUWMTADZCG" EXACT 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: "CN1c2cc3OC4=CC5=[N+](C)C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=CC1(C)C)c6cc(ccc6C(O)=O)C(=O)ON7C(=O)CCC7=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h45,48H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJIGIGGGBKHAAA-SUWMTADZCL" EXACT 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" EXACT [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)Nc2c1cc3c(OC4=C(C5=NC(C)(C)CC(C)C5=CC4=C3c6c(Cl)c(SCC(=O)NCCCCCC(=O)ON7C(=O)CCC7=O)c(Cl)c(Cl)c6C(O)=O)S([O-])(=O)=O)c2S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H45Cl3N4O14S3.Na.H/h48,56H;;/q-2;m;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAINTDRBUHCDPZ-ZKIRPALKCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51766
name: Alexa Fluor 568
synonym: "Alexa Fluor 568 carboxylic acid, succinimidyl ester" EXACT [ChEBI:]
synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:38164
relationship: has_role CHEBI:51217

[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)Nc2cc3OC4=CC5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=C1)c6cc(ccc6C(O)=O)C(=O)ON7C(=O)CCC7=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h39,43,46H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBWNZHUGGRDAEA-WDLRLUKJCO" EXACT 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" EXACT [ChEBI:]
synonym: "C37H33N3O13S2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)Nc2cc3OC4=CC5=[NH+]C(C)(C)C=C(CS([O-])(=O)=O)C5=CC4=C(c3cc2C(CS(O)(=O)=O)=C1)c6ccc(cc6C(O)=O)C(=O)ON7C(=O)CCC7=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h39,43,46H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJLBKHHGFYXTRY-WDLRLUKJCI" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYRLCJQODZGYDV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38164
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52128
name: benzofurofurochromene
synonym: "benzofurofurochromenes" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDJVLBCETGUEBO-AZUAARDMBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67314-98-1 "CAS Registry Number"
xref: Beilstein:1664105 "Beilstein Registry Number"
xref: SUBMITTER:C10422 "KEGG COMPOUND"
xref: SUBMITTER:67314-98-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIYTVBARXCVVHZ-RYGJVYDSBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61080-23-7 "CAS Registry Number"
xref: SUBMITTER:C15511 "KEGG COMPOUND"
xref: SUBMITTER:61080-23-7 "CAS Registry Number"
is_a: CHEBI:52130

[Term]
id: CHEBI:52289
name: wortmannin
alt_id: CHEBI:111985
def: "An organic heteropentacyclic compound that has formula C23H24O8." []
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" EXACT [ChemIDplus:]
synonym: "C23H24O8" RELATED FORMULA [ChEBI:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDLHCMPXEPAAMD-QAIWCSMKBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19545-26-7 "CAS Registry Number"
xref: Beilstein:67676 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15181 "KEGG COMPOUND"
is_a: CHEBI:38164
relationship: has_role CHEBI:50914

[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
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRYMYEOAINPJDB-UWJYMYAYCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52711
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h44H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFKXVYPQJDQWTE-UWJYMYAYCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52711
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:38165
name: organic heterooctacyclic compound
synonym: "organic heterooctacyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:38166

[Term]
id: CHEBI:38101
name: organonitrogen heterocyclic compound
synonym: "organonitrogen heterocyclic compounds" EXACT [ChEBI:]
synonym: "heterocyclic organonitrogen compounds" EXACT [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" EXACT [ChEBI:]
synonym: "PPys" EXACT [ChEBI:]
synonym: "poly(pyrrole)s" EXACT [ChEBI:]
xref: Beilstein:8538310 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11N3/c1-3-11(15-7-1)9-13-5-6-14(17-13)10-12-4-2-8-16-12/h1-10,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQURRFBHIHZJDG-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36317

[Term]
id: CHEBI:51590
name: cyclic tripyrrole
synonym: "cyclic tripyrroles" EXACT [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 subphthalocyanine that has formula C24H14N6." []
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)c6ccccc56)c7ccccc47)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h25-26H/b28-19-,28-21-,29-20-,29-22-,30-23-,30-24-" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMJMHCXAGMRGBZ-XYNZNQDKDQ" EXACT 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)c6ccccc56)c7ccccc47)c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOPACOBFGLQZSF-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:11082766 "Beilstein Registry Number"
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-]12n3c4nc5n1c(nc6[n+]2c(nc3c7ccccc47)c8ccccc68)c9ccccc59" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMCAOQCUJYBTFG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:11082757 "Beilstein Registry Number"
xref: Gmelin:449395 "Gmelin Registry Number"
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" EXACT [JCBN:]
synonym: "di-2-pyrrolylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "di(1H-pyrrol-2-yl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-methylenebis(1H-pyrrole)" EXACT [ChEBI:]
synonym: "5,10-dihydrodipyrrin" EXACT [JCBN:]
synonym: "pyrromethane" EXACT [JCBN:]
synonym: "dipyrromethane" EXACT [JCBN:]
synonym: "2,2'-dipyrrolylmethane" EXACT [JCBN:]
synonym: "C9H10N2" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccc[nH]1)c1ccc[nH]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBTPREHATAFBEN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1443173 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:21211-65-4 "CAS Registry Number"
xref: Beilstein:124440 "Beilstein Registry Number"
is_a: CHEBI:36316

[Term]
id: CHEBI:42121
name: dipyrromethane cofactor
alt_id: CHEBI:42120
alt_id: CHEBI:30410
synonym: "3-{2-[4-(2-CARBOXY-ETHYL)-3-CARBOXYMETHYL-5H-PYRROL-2-YLMETHYL]-4-CARBOXYMETHYL-5-METHYL-2H-PYRROL-3-YL}-PROPIONIC ACID" EXACT [MSDchem:]
synonym: "3,8-bis(carboxymethyl)-9-methyl-5,10-dihydrodipyrrin-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "DIPYRROMETHANE COFACTOR" EXACT [MSDchem:]
synonym: "3,8-bis(2-carboxyethyl)-2,7-bis(carboxymethyl)-1-methyldipyrromethane" EXACT [COMe:]
synonym: "dipyrromethane" RELATED [UniProt:]
synonym: "3,8-bis(carboxymethyl)-9-methyldipyrromethane-2,7-dipropionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H24N2O8" RELATED FORMULA [MSDchem:]
synonym: "Cc1[nH]c(Cc2[nH]cc(CCC(O)=O)c2CC(O)=O)c(CCC(O)=O)c1CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23,25,27,29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCAXMKQKEYTFDM-QMOLGJLJCE" EXACT InChIKey [ChEBI:]
xref: MSDchem:DPM "MSDchem"
xref: COMe:MOL000167 "COMe"
relationship: has_parent_hydride CHEBI:36319
relationship: has_role CHEBI:26348

[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 that has formula C9H8N2." []
synonym: "2-(2H-pyrrol-2-ylidenemethyl)-1H-pyrrole" EXACT IUPAC_NAME [IUPAC:]
synonym: "dipyrromethene" EXACT [JCBN:]
synonym: "dipyrrin" EXACT [JCBN:]
synonym: "pyrromethene" EXACT [JCBN:]
synonym: "C9H8N2" RELATED FORMULA [ChEBI:]
synonym: "C1=CC(=Cc2ccc[nH]2)N=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVTCUIZCVUGJHS-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36749

[Term]
id: CHEBI:36376
name: cis-dipyrrin
def: "A dipyrrin that has formula C9H8N2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVTCUIZCVUGJHS-CLFYSBASBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:956789 "Beilstein Registry Number"
is_a: CHEBI:36318

[Term]
id: CHEBI:36377
name: trans-dipyrrin
def: "A dipyrrin that has formula C9H8N2." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVTCUIZCVUGJHS-VQHVLOKHBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4377431 "Beilstein Registry Number"
is_a: CHEBI:36318

[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

[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:13901
alt_id: CHEBI:13902
alt_id: CHEBI:585662
alt_id: CHEBI:3102
alt_id: CHEBI:41124
alt_id: CHEBI:22875
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" EXACT [ChemIDplus:]
synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione" EXACT [JCBN:]
synonym: "Biliverdin" EXACT [KEGG COMPOUND:]
synonym: "Biliverdin IXalpha" EXACT [KEGG COMPOUND:]
synonym: "BILIVERDINE IX ALPHA" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBUVFDKTZJNUPP-ZQIRQOEFDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:114-25-0 "CAS Registry Number"
xref: Beilstein:74351 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00500 "KEGG COMPOUND"
xref: KEGG COMPOUND:114-25-0 "CAS Registry Number"
xref: MSDchem:BLA "MSDchem"
is_a: CHEBI:22869


[Term]
id: CHEBI:16790
name: 15,16-dihydrobiliverdin
alt_id: CHEBI:757
alt_id: CHEBI:41866
alt_id: CHEBI:11325
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" EXACT [KEGG COMPOUND:]
synonym: "15,16-dihydrobiliverdin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQHDSLZHMAUUQK-XINHWIGVDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11630 "KEGG COMPOUND"
xref: KEGG COMPOUND:137429-14-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17033


[Term]
id: CHEBI:48863
name: phycocyanobilin
alt_id: CHEBI:26098
alt_id: CHEBI:41769
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/b20-7u,26-13-,27-14-,29-15-/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-IJJTXHOODJ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/b20-7u,26-13-,27-14-,29-15-/t19-/m1/s1/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-BEYDWZTFDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48863

[Term]
id: CHEBI:15617
name: (2R,3Z)-phycocyanobilin
alt_id: CHEBI:223
alt_id: CHEBI:10895
def: "A (2R)-phycocyanobilin that has formula C33H38N4O6." []
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" EXACT [KEGG COMPOUND:]
synonym: "(3Z)-phycocyanobilin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-IZLZTKKUDM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05786 "KEGG COMPOUND"
is_a: CHEBI:47955


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAVVMXGLKJSJDU-CSWPCUMGDX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20298-86-6 "CAS Registry Number"
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: "A phytochromobilin that has formula C33H36N4O6." []
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNHIGJASYQUMKZ-ZITHASLQDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05913 "KEGG COMPOUND"
is_a: CHEBI:26116


[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXQHEXWJGZEPFP-ZQIRQOEFDL" EXACT 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:27246
alt_id: CHEBI:5844
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" EXACT [ChemIDplus:]
synonym: "mesobilirubinogen IXalpha" EXACT [JCBN:]
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: "urobilinogen IXalpha" EXACT [JCBN:]
synonym: "8,12-bis(2-carboxyethyl)-3,18-diethyl-2,7,13,17-tetramethylbilane-1,19(4H,16H)-dione" EXACT [JCBN:]
synonym: "I-Urobilinogen" EXACT [KEGG COMPOUND:]
synonym: "Mesobilirubinogen" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBHRVMZSZIDDEK-XUJUVXEQCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:75461 "Beilstein Registry Number"
xref: ChemIDplus:14684-37-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05790 "KEGG COMPOUND"
xref: KEGG COMPOUND:14684-37-8 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKGRRZVYCXLHII-XUJUVXEQCJ" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "L-Stercobilinogen" EXACT [KEGG COMPOUND:]
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: "(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" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKGRRZVYCXLHII-OWOORDGFDL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05789 "KEGG COMPOUND"
xref: ChemIDplus:17095-63-5 "CAS Registry Number"
is_a: CHEBI:36479

[Term]
id: CHEBI:16645
name: preuroporphyrinogen
alt_id: CHEBI:5809
alt_id: CHEBI:14423
alt_id: CHEBI:24716
alt_id: CHEBI:111588
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" EXACT [ChemIDplus:]
synonym: "(hydroxymethyl)bilane" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "hydroxymethylbilane" EXACT [UniProt:]
synonym: "3,8,13,18-tetrakis(carboxymethyl)-5,10,15,22,23,24-hexahydro-19-(hydroxymethyl)-21H-biline-2,7,12,17-tetrapropanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h46,48,50,52,54,56,58,60H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDFJYRZCZIUBPR-RUUICVLZCC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209089 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01024 "KEGG COMPOUND"
xref: KEGG COMPOUND:73023-76-4 "CAS Registry Number"
xref: ChemIDplus:71861-60-4 "CAS Registry Number"
is_a: CHEBI:22866


[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLHZOSKFGKRMLF-UHFFFAOYAW" EXACT 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" EXACT [ChEBI:]
synonym: "C19H18N4" RELATED FORMULA [ChEBI:]
synonym: "[H]C(c1ccc(Cc2ccc[nH]2)[nH]1)=C1C=CC(Cc2ccc[nH]2)=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AWZAJKCMZKXLPZ-UHFFFAOYAA" EXACT 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" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDCCOOGTVSRCHX-XUJUVXEQCT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05794 "KEGG COMPOUND"
xref: Beilstein:3027217 "Beilstein Registry Number"
xref: ChemIDplus:1856-98-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDCCOOGTVSRCHX-OOFLXYAIDN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36378

[Term]
id: CHEBI:26102
name: phycourobilin-bis-L-cysteine
relationship: has_functional_parent CHEBI:45097

[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" EXACT [JCBN:]
synonym: "stercobilin IXalpha" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEEUSUJLZQQESV-XUJUVXEQCU" EXACT InChIKey [ChEBI:]
xref: Beilstein:635511 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "L-Stercobilin" EXACT [KEGG COMPOUND:]
synonym: "Stercobilin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEEUSUJLZQQESV-ABEGHZFEDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:5326728 "Beilstein Registry Number"
xref: ChemIDplus:34217-90-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05793 "KEGG COMPOUND"
xref: KEGG COMPOUND:34217-90-8 "CAS Registry Number"
is_a: CHEBI:26756

[Term]
id: CHEBI:47951
name: primary fluorescent chlorophyll catabolite
def: "A bilene that has formula C35H40N4O7." []
synonym: "pFCC" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ULSSSZOYSMVFIJ-TVLXMDFGDX" EXACT InChIKey [ChEBI:]
xref: Beilstein:7679417 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36732
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHQVMRJAPIGWAG-UHFFFAOYAB" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDEZVOKVUGXDCZ-PVHNUTTPDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7847243 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:36733
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRHFHRSKAUEWHV-UHFFFAOYAE" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVHKMUMXERBUAN-PNMSQERCDU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16568-56-2 "CAS Registry Number"
xref: Beilstein:75112 "Beilstein Registry Number"
is_a: CHEBI:36735

[Term]
id: CHEBI:16990
name: bilirubin
alt_id: CHEBI:585660
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" EXACT [ChemIDplus:]
synonym: "bilirubin IXalpha" EXACT [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" EXACT [ChemIDplus:]
synonym: "8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbiladiene-ac-1,19(21H,24H)-dione" EXACT [JCBN:]
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" EXACT [IUPAC:]
synonym: "bilirubin" EXACT IUPAC_NAME [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPYKTIZUTYGOLE-PNMSQERCDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:74376 "Beilstein Registry Number"
xref: Gmelin:411033 "Gmelin Registry Number"
xref: ChemIDplus:635-65-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00486 "KEGG COMPOUND"
xref: KEGG COMPOUND:635-65-4 "CAS Registry Number"
is_a: CHEBI:36735


[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: "A phycoerythrobilin that has formula C33H38N4O6." []
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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h36-38,40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNEWLWMGPFUJPG-MGJFEENSDD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05912 "KEGG COMPOUND"
is_a: CHEBI:36741


[Term]
id: CHEBI:36309
name: cyclic tetrapyrrole
synonym: "macrocyclic tetrapyrroles" EXACT IUPAC_NAME [IUPAC:]
synonym: "macrocyclic tetrapyrrole" EXACT [ChEBI:]
synonym: "cyclic tetrapyrroles" EXACT [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" EXACT [IUPAC:]
synonym: "corrinoide" EXACT [IUPAC:]
synonym: "Korrinoid" EXACT [ChEBI:]
synonym: "corrinoides" EXACT [IUPAC:]
synonym: "corrinoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Corrinoid" EXACT [KEGG COMPOUND:]
synonym: "C19HN4R21" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06021 "KEGG COMPOUND"
is_a: CHEBI:36309

[Term]
id: CHEBI:18408
name: adenosylcobalamin
alt_id: CHEBI:13739
alt_id: CHEBI:3797
alt_id: CHEBI:23340
def: "A corrinoid that has formula C72H100CoN18O17P." []
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-adenosylcobamide" EXACT [CBN:]
synonym: "cobamamide" EXACT INN [ChemIDplus:]
synonym: "adenosylcobalamin" EXACT [CBN:]
synonym: "cobamamidum" EXACT INN [ChemIDplus:]
synonym: "AdoCbl" EXACT [CBN:]
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-(5'-deoxy-5'-adenosyl)cobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "coenzyme B-12" EXACT [CBN:]
synonym: "adenosylcobalamin" EXACT [UniProt:]
synonym: "5,6-Dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide" EXACT [KEGG COMPOUND:]
synonym: "Vitamin B12 coenzyme" EXACT [KEGG COMPOUND:]
synonym: "Deoxyadenosylcobalamin" EXACT [KEGG COMPOUND:]
synonym: "Calomide" EXACT [KEGG COMPOUND:]
synonym: "Cobalamin coenzyme" EXACT [KEGG COMPOUND:]
synonym: "Cobamamide" EXACT [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-adenosyl vitamin B12" EXACT [KEGG COMPOUND:]
synonym: "Funacomide" EXACT [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-adenosylcobalamin" EXACT [KEGG COMPOUND:]
synonym: "Coenzyme B12" EXACT [KEGG COMPOUND:]
synonym: "(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" EXACT [KEGG COMPOUND:]
synonym: "alpha-(5,6-Dimethylbenzimidazolyl)cobamide coenzyme" EXACT [KEGG COMPOUND:]
synonym: "Adenosylcobalamin" EXACT [KEGG COMPOUND:]
synonym: "5'-Deoxy-5'-adenosyl-5,6-dimethylbenzimidazolylcobamide" EXACT [KEGG COMPOUND:]
synonym: "5,6-Dimethylbenzimidazolyl-Co-5'-deoxy-5'-adenosylcobamide" EXACT [KEGG COMPOUND:]
synonym: "DMBC coenzyme" EXACT [KEGG COMPOUND:]
synonym: "Dibencozide" EXACT [KEGG COMPOUND:]
synonym: "C72H100CoN18O17P" RELATED FORMULA [ChemIDplus:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N]([Co+](C[C@H]5O[C@H]([C@H](O)[C@@H]5O)n5cnc6c(N)ncnc56)N1\\C3=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)c1cc(C)c(C)cc41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1/fC62H88N13O14P.C10H12N5O3.Co/h69H,63-68H2;11H2;/q-2;;m/b42-23-,54-32-,55-33-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIHHMGTYZOSFRC-ZHIWVNKNDA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4122932 "Beilstein Registry Number"
xref: ChemIDplus:13870-90-1 "CAS Registry Number"
xref: Gmelin:439994 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00194 "KEGG COMPOUND"
xref: KEGG COMPOUND:13870-90-1 "CAS Registry Number"
is_a: CHEBI:23334
is_a: CHEBI:33913
relationship: has_role CHEBI:26348

[Term]
id: CHEBI:49100
name: adenosylcobalamin 5'-phosphate
synonym: "vitamin B12 coenzyme 5'-phosphate" EXACT [ChemIDplus:]
synonym: "cobamamide 5'-phosphate" EXACT [ChemIDplus:]
synonym: "AdoCbl-5'P" EXACT [ChemIDplus:]
synonym: "C72H101CoN18O20P2" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]4O)N4C=[N]([Co+](C[C@H]5O[C@H]([C@H](O)[C@@H]5O)n5cnc6c(N)ncnc56)N1\\C3=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)c1cc(C)c(C)cc41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1/fC62H89N13O17P2.C10H12N5O3.Co/h69,84-85H,63-68H2;11H2;/q-2;;m/b42-23-,54-32-,55-33-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZKESCEDFYCGFMC-BDQWQUHBDI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:39044-48-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:18408

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h48,50,52,54,56,58,60,62H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AILJETHLKULYHE-VUGHAZHGDB" EXACT InChIKey [ChEBI:]
xref: Beilstein:7070339 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05772 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h48,50,52,54,56,58,60H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJHZYYJBHKAUHS-NITOSCAKDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:6365776 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06406 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58522
is_a: CHEBI:26228

[Term]
id: CHEBI:16430
name: precorrin-4
alt_id: CHEBI:14869
alt_id: CHEBI:8373
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" EXACT [ChEBI:]
synonym: "Precorrin 4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50,52,54,56,58,60,62,64H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOBDBIPWYQGVMM-FEKKAACBDR" EXACT InChIKey [ChEBI:]
xref: Beilstein:7070412 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06407 "KEGG COMPOUND"

is_a: CHEBI:26228

[Term]
id: CHEBI:3792
name: cobalt-precorrin-4
def: "A cobalt corrinoid that has formula C44H50CoN4O16." []
synonym: "Cobalt-precorrin 4" EXACT [KEGG COMPOUND:]
synonym: "C44H50CoN4O16" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;+2/p-1/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1/fC44H50N4O16.Co/h49,51,53,55,57,59,61H;/q-2;m/b28-15-,29-17-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHHGJROBFDFFAE-MBDUWEPKDZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11540 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16430
is_a: CHEBI:33906

[Term]
id: CHEBI:27630
name: precorrin-5
alt_id: CHEBI:26224
alt_id: CHEBI:14874
alt_id: CHEBI:8374
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h51,53,55,57,59,61,63,65H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUPXZNRNMLYOGK-NUOHCIERDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06416 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H53N4O16.Co/h50,52,54,56,58,60,62H;/q-1;m/b30-16-,31-17-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMNLELJQIRWSFR-JXTBWUJEDU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11541 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27630
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" EXACT [KEGG COMPOUND:]
synonym: "Precorrin 6X" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49,51,53,55,57,59,61,63H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SOHWQLUTRKYCGZ-ZADKFXGADB" EXACT InChIKey [ChEBI:]
xref: Beilstein:4901842 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06320 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:58513
is_a: CHEBI:26228

[Term]
id: CHEBI:27858
name: precorrin-6Y
alt_id: CHEBI:26226
alt_id: CHEBI:14876
alt_id: CHEBI:8376
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" EXACT [ChemIDplus:]
synonym: "Precorrin 6Y" EXACT [KEGG COMPOUND:]
synonym: "Precorrin 6B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h49,51,53,55,57,59,61,63H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWRSYSRVTYBWJV-BEAKAZFBDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:4901795 "Beilstein Registry Number"
xref: ChemIDplus:139663-55-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06319 "KEGG COMPOUND"
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:26227
alt_id: CHEBI:14877
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Precorrin 8X" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50,52,54,56,58,60,62H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGCZFSMEIXUSJY-RGABFNTHDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06408 "KEGG COMPOUND"
xref: ChemIDplus:139663-56-2 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b37-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPVDDBUQBNNVPO-HKRVXLIVDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11545 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:28629
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" EXACT [ChEBI:]
synonym: "Hydrogenobyrinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h50,52,54,56,58,60,62H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYMATQFDUQLSCD-HRDOFADPDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4227766 "Beilstein Registry Number"
xref: ChemIDplus:23599-55-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06399 "KEGG COMPOUND"
is_a: CHEBI:26228


[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" EXACT [KEGG COMPOUND:]
synonym: "Hydrogenobyrinate a,c diamide" EXACT [KEGG COMPOUND:]
synonym: "Hydrogenobyrinate diamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h54,56,58,60,62H,46-47H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJMDOVLPFPOLFZ-KMSQWZDGDP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06503 "KEGG COMPOUND"
xref: Beilstein:5227717 "Beilstein Registry Number"
is_a: CHEBI:26228
relationship: has_functional_parent CHEBI:17926
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" EXACT [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)" EXACT [ChEBI:]
synonym: "cobyrinic acid" RELATED [CBN:]
synonym: "Cobyrinic acid" EXACT [KEGG COMPOUND:]
synonym: "Cobyrinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXATWJGWOIKDIW-TXUJKVHLDG" EXACT InChIKey [ChEBI:]
xref: Gmelin:480742 "Gmelin Registry Number"
xref: ChemIDplus:33593-50-9 "CAS Registry Number"
xref: KEGG COMPOUND:33593-50-9 "CAS Registry Number"
xref: KEGG COMPOUND:C05773 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17926
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" EXACT [CBN:]
synonym: "Cby" EXACT [CBN:]
synonym: "cobyrinic acid-abcdeg-hexamide" EXACT [ChemIDplus:]
synonym: "cobyric acid" EXACT [CBN:]
synonym: "Factor V1a" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H65N10O8.Co/h62H,46-51H2;/q-1;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BORCAUPXFYNHHW-MMPVIGGSDY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14708-92-0 "CAS Registry Number"
xref: Beilstein:4122664 "Beilstein Registry Number"
is_a: CHEBI:23390
relationship: has_functional_parent CHEBI:33907
relationship: has_functional_parent CHEBI:52499
relationship: has_functional_parent CHEBI:52500

[Term]
id: CHEBI:2483
name: adenosylcobyric acid
def: "A cobalt corrinoid that has formula C55H77CoN15O11." []
synonym: "5'-deoxy-5'-adenosylcobyric acid" EXACT [JCBN:]
synonym: "Adenosylcobyric acid" EXACT [KEGG COMPOUND:]
synonym: "adenosylcobyric acid" EXACT [UniProt:]
synonym: "Adenosyl cobyrinate hexaamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H65N10O8.C10H12N5O3.Co/h62H,46-51H2;11H2;/q-1;;m/b28-18-,38-21-,39-22-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXZSUSWNAXMBBB-YSOKXOOMDK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06507 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:23345
relationship: is_conjugate_acid_of CHEBI:58504
is_a: CHEBI:33906

[Term]
id: CHEBI:52499
name: cob(II)yrinic acid
def: "A cobyrinic acid that has formula C45H59CoN4O14." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H59N4O14.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-18-,38-21-,39-22-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRAQEEAQQLYOBK-TXUJKVHLDM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23389
relationship: has_functional_parent CHEBI:17926
is_a: CHEBI:52500


[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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Dihydrosirohydrochlorin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47,49,51,53,55,57,59,61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQIIYZQTTMKFAU-ZEJMEKNLDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:82542-92-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02463 "KEGG COMPOUND"
xref: KEGG COMPOUND:82542-92-5 "CAS Registry Number"
is_a: CHEBI:26228
is_a: CHEBI:52582


[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" EXACT [ChEBI:]
synonym: "Cobalt-precorrin 2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H46N4O16.Co/h47,49,51,53,55,57,59,61H;/q-2;m/b29-14-,31-15-,32-16-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKIWSQUNFCJSOI-VFVUDNKEDT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11538 "KEGG COMPOUND"
is_a: CHEBI:25216
relationship: has_functional_parent CHEBI:50602

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h46,48,50,52,54,56,58,60H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJLVUWULFKHGFB-PMFCVSGQDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C15527 "KEGG COMPOUND"
is_a: CHEBI:26228


[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" EXACT [ChEBI:]
synonym: "cobalt-corrinoids" EXACT [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:20580
alt_id: CHEBI:12135
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" EXACT [IUBMB:]
synonym: "5-Hydroxybenzimidazolylcob(I)amide" EXACT [KEGG COMPOUND:]
synonym: "5-hydroxybenzimidazolylcob(I)amide" EXACT [UniProt:]
synonym: "C60H85CoN13O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C60H85CoN13O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](c5cc(O)ccc45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-1/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1/fC60H85N13O15P.Co/h67,75,84H,61-66H2;/q-1;m/b40-22-,52-29-,53-30-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZOAGDFHXVBGHF-RYDPEXHEDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04054 "KEGG COMPOUND"
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
def: "A cobamide that has formula C61H87CoN13O15P." []
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@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)N4C=[N](c5cc(O)ccc45)[Co+]456(C)N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1/fC60H84N13O15P.CH3.Co/h67,75H,61-66H2;;/q-2;;m/b40-22-,52-29-,53-30-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VPKSATWUTVJDMY-WPYYPIMFDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04665 "KEGG COMPOUND"
is_a: CHEBI:23341

[Term]
id: CHEBI:3796
name: cobamide
def: "A cobamide that has formula C53H81CoN11O15P." []
synonym: "cobamide" EXACT [CBN:]
synonym: "Cba" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC53H81N11O15P.Co/h60,75H,54-59H2;/q-1;m/b33-19-,45-25-,46-26-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGGVXHCRGKXCRB-GGZRWFSXDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00210 "KEGG COMPOUND"
xref: KEGG COMPOUND:14709-02-5 "CAS Registry Number"
xref: ChemIDplus:14709-02-5 "CAS Registry Number"
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:22589
alt_id: CHEBI:2794
alt_id: CHEBI:13851
def: "A cob(III)alamin that has formula C62H90CoN13O15P." []
synonym: "aquacobalamin" EXACT [CBN:]
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-aquacobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitamin B-12a" EXACT [CBN:]
synonym: "Aquacobalamin" EXACT [KEGG COMPOUND:]
synonym: "Aquacob(III)alamin" EXACT [KEGG COMPOUND:]
synonym: "C62H90CoN13O15P" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Co++]1234N5C6=C(C)C7=[N]1C(=CC8=[N]2C(=C(C)C9=[N]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)[N@@H]%11C=[N]4c%12cc(C)c(C)cc%11%12)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C62H90N13O14P.Co.H2O/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);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.H2O/h69H,63-68H2;;/q-2;m;/b42-23-,54-32-,55-33-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOZNUFWCRFCGIH-IWENJQBYDH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13422-52-1 "CAS Registry Number"
xref: KEGG COMPOUND:13422-52-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00992 "KEGG COMPOUND"
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
def: "A cob(III)alamin that has formula C63H89CoN14O14P." []
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-cyanocobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitamin B-12" EXACT [CBN:]
synonym: "cyanocobalamin" EXACT INN [KEGG DRUG:]
synonym: "CN-Cbl" EXACT [CBN:]
synonym: "cyanocob(III)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vitamin B12 complex" EXACT [KEGG COMPOUND:]
synonym: "Cyanocob(III)alamin" EXACT [KEGG COMPOUND:]
synonym: "Dicopac" EXACT [KEGG COMPOUND:]
synonym: "CO-CYANOCOBALAMIN" EXACT [MSDchem:]
synonym: "C63H89CoN14O14P" 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)[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C62H90N13O14P.CN.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;1-2;/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-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H89N13O14P.CN.Co/h69,85H,63-68H2;;/q-1;;m/b42-23-,54-32-,55-33-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SEKGMJVHSBBHRD-ZZUHNNAADN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00115 "DrugBank"
xref: Gmelin:457955 "Gmelin Registry Number"
xref: ChemIDplus:68-19-9 "CAS Registry Number"
xref: Gmelin:249901 "Gmelin Registry Number"
xref: KEGG DRUG:D00166 "KEGG DRUG"
xref: KEGG COMPOUND:68-19-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02823 "KEGG COMPOUND"
xref: MSDchem:CNC "MSDchem"
is_a: CHEBI:23333

[Term]
id: CHEBI:24339
name: glutathionylcobalamin
is_a: CHEBI:23334

[Term]
id: CHEBI:27786
name: hydroxocobalamin
alt_id: CHEBI:24652
alt_id: CHEBI:5795
alt_id: CHEBI:5803
def: "A cobalamin that has formula C62H89CoN13O15P." []
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-hydroxocobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OH-Cbl" EXACT [CBN:]
synonym: "vitamin B-12b" EXACT [CBN:]
synonym: "hydroxocobalamin" EXACT [CBN:]
synonym: "Hydroxocobalamin" EXACT [KEGG COMPOUND:]
synonym: "Hydroxycobalamin" EXACT [KEGG COMPOUND:]
synonym: "C62H89CoN13O15P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]O[Co+]1234N5C6=C(C)C7=[N]1C(=CC8=[N]2C(=C(C)C9=[N]3[C@@](C)([C@@]5([H])[C@H](CC(N)=O)[C@@]6(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)[N@@H]%11C=[N]4c%12cc(C)c(C)cc%11%12)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C62H90N13O14P.Co.H2O/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);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1/fC62H88N13O14P.Co.HO/h69H,63-68H2;;1h/q-2;m;-1/b42-23-,54-32-,55-33-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOZNUFWCRFCGIH-LZVVIQDPDO" EXACT InChIKey [ChEBI:]
xref: Gmelin:5723 "Gmelin Registry Number"
xref: ChemIDplus:13422-51-0 "CAS Registry Number"
xref: KEGG COMPOUND:13422-51-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08230 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:15852
is_a: CHEBI:23334

[Term]
id: CHEBI:28115
name: methylcobalamin
alt_id: CHEBI:25291
alt_id: CHEBI:48831
alt_id: CHEBI:6869
def: "A cobalamin that has formula C63H91CoN13O14P." []
synonym: "Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "MeCbl" EXACT [CBN:]
synonym: "methylcobalamin" EXACT [CBN:]
synonym: "mecobalamin" EXACT [ChEBI:]
synonym: "CO-METHYLCOBALAMIN" EXACT [MSDchem:]
synonym: "Methylcobalamin" EXACT [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC62H88N13O14P.CH3.Co/h69H,63-68H2;;/q-2;;m/b42-23-,54-32-,55-33-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKAOQJHGJIMJQJ-SFHKGODFDL" EXACT InChIKey [ChEBI:]
xref: Gmelin:124528 "Gmelin Registry Number"
xref: COMe:MOL000085 "COMe"
xref: ChemIDplus:13422-55-4 "CAS Registry Number"
xref: MSDchem:COB "MSDchem"
xref: KEGG COMPOUND:C06453 "KEGG COMPOUND"
is_a: CHEBI:23334

[Term]
id: CHEBI:30411
name: cobalamin
def: "A cobalamin that has formula C62H88CoN13O14P." []
synonym: "COBALAMIN" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC62H88N13O14P.Co/h69H,63-68H2;/q-2;m/b42-23-,54-32-,55-33-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMAOKVYASDIYQG-QFKCERQADY" EXACT InChIKey [ChEBI:]
xref: MSDchem:B12 "MSDchem"
xref: COMe:MOL000036 "COMe"
is_a: CHEBI:23334
relationship: has_role CHEBI:26348

[Term]
id: CHEBI:15982
name: cob(I)alamin
alt_id: CHEBI:23328
alt_id: CHEBI:3784
alt_id: CHEBI:14004
def: "A cobalamin that has formula C62H89CoN13O14P." []
synonym: "cob(I)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "vitamin B-12s" EXACT [CBN:]
synonym: "Vitamin B12s" EXACT [KEGG COMPOUND:]
synonym: "Cob(I)alamin" EXACT [KEGG COMPOUND:]
synonym: "C62H89CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](c5cc(C)c(C)cc45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[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=1/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-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H89N13O14P.Co/h69,85H,63-68H2;/q-1;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMAOKVYASDIYQG-FCKITIPQDN" RELATED InChIKey [ChEBI:]
xref: Gmelin:887721 "Gmelin Registry Number"
xref: COMe:MOL000034 "COMe"
xref: KEGG COMPOUND:18534-66-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00853 "KEGG COMPOUND"
is_a: CHEBI:30411

[Term]
id: CHEBI:16304
name: cob(II)alamin
alt_id: CHEBI:14005
alt_id: CHEBI:23330
alt_id: CHEBI:3786
def: "A cobalamin that has formula C62H89CoN13O14P." []
synonym: "vitamin B-12r" EXACT [CBN:]
synonym: "cob(II)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vitamin B12r" EXACT [KEGG COMPOUND:]
synonym: "Cob(II)alamin" EXACT [KEGG COMPOUND:]
synonym: "C62H89CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP(O)(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N](c5cc(C)c(C)cc45)[Co]456N1C3=C(C)C1=[N]4C(=CC3=[N]5C(=C(C)C4=[N]6[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=1/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-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H89N13O14P.Co/h69,85H,63-68H2;/q-1;m/b42-23-,54-32-,55-33-;" RELATED InChI [ChEBI:]
synonym: "InChIKey=OMAOKVYASDIYQG-FCKITIPQDN" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:14463-33-3 "CAS Registry Number"
xref: Gmelin:1243558 "Gmelin Registry Number"
xref: COMe:MOL000033 "COMe"
xref: KEGG COMPOUND:C00541 "KEGG COMPOUND"
xref: KEGG COMPOUND:14463-33-3 "CAS Registry Number"
is_a: CHEBI:30411

[Term]
id: CHEBI:28911
name: cob(III)alamin
alt_id: CHEBI:10006
alt_id: CHEBI:23332
def: "A cobalamin that has formula C62H88CoN13O14P." []
synonym: "cob(III)alamin" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-(5,6-dimethylbenzimidazolyl)cobamide" EXACT [CBN:]
synonym: "Cbl" EXACT [CBN:]
synonym: "cobalamin(1+)" EXACT [ChemIDplus:]
synonym: "Cobalamin (III)" EXACT [KEGG COMPOUND:]
synonym: "Cob(III)alamin" EXACT [KEGG COMPOUND:]
synonym: "cobalamin(III)" EXACT [ChEBI:]
synonym: "C62H88CoN13O14P" RELATED FORMULA [ChEBI:]
synonym: "[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)N4C=[N]([Co++]N1\\C3=C(C)/C1=N/C(=C\\C3=N\\C(=C(C)/C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)c1cc(C)c(C)cc41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1/fC62H88N13O14P.Co/h69H,63-68H2;/q-2;m/b42-23-,54-32-,55-33-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSLAUEAQDBERRV-QFKCERQADT" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000035 "COMe"
xref: ChemIDplus:13408-78-1 "CAS Registry Number"
xref: KEGG COMPOUND:C05776 "KEGG COMPOUND"
xref: Gmelin:2291945 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "nitritocobalamin" EXACT [CBN:]
synonym: "vitamin B-12c" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC62H88N13O14P.Co.NO2/h69H,63-68H2;;/q-2;m;-1/b42-23-,54-32-,55-33-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUWYBLVKLIHDAU-KDNIGOADDD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20623-13-6 "CAS Registry Number"
is_a: CHEBI:23334

[Term]
id: CHEBI:48572
name: pseudocoenzyme B12
synonym: "pseudocoenzymes B12" EXACT [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" EXACT SMILES [ChEBI:]
xref: CiteXplore:18083805 "PubMed citation"
is_a: CHEBI:23341

[Term]
id: CHEBI:48568
name: cyanopseudocoenzyme B12
synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-cyanocobamide" EXACT [CBN:]
synonym: "CNAdeCba" EXACT [ChEBI:]
synonym: "(Ade)CN-Cba" EXACT [CBN:]
synonym: "pseudovitamin B-12" EXACT [CBN:]
synonym: "pseudovitamin B12" EXACT [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" EXACT SMILES [ChEBI:]
xref: Beilstein:10761681 "Beilstein Registry Number"
xref: ChemIDplus:13408-75-8 "CAS Registry Number"
xref: Beilstein:9115315 "Beilstein Registry Number"
is_a: CHEBI:48572

[Term]
id: CHEBI:48573
name: adenosylpseudocoenzyme B12
synonym: "(Ade)Ado-Cba" EXACT [CBN:]
synonym: "Coalpha-[alpha-(aden-9-yl)]-Cobeta-adenosylcobamide" EXACT [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" EXACT SMILES [ChEBI:]
xref: Beilstein:9382442 "Beilstein Registry Number"
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" EXACT [CBN:]
synonym: "Cobinamid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H72N11O8.Co/h55H,49-54H2;/q-1;m/b31-19-,41-24-,42-25-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEESAGIUMZGLMF-OILFFMIWDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13497-85-3 "CAS Registry Number"
xref: Beilstein:4122727 "Beilstein Registry Number"
xref: Gmelin:1018261 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05774 "KEGG COMPOUND"
is_a: CHEBI:23390

[Term]
id: CHEBI:2480
name: adenosylcobinamide
synonym: "Adenosyl cobinamide" EXACT [KEGG COMPOUND:]
synonym: "5'-deoxy-5'-adenosylcobinamide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H72N11O8.C10H12N5O3.Co/h55H,49-54H2;11H2;/q-1;;m/b31-19-,41-24-,42-25-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQXSPGAEBZWHMC-JHXFDDNGDO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06508 "KEGG COMPOUND"
xref: Beilstein:9471192 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28956

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H72N11O8.Co/h55H,49-54H2;/q-1;m/b31-19-,41-24-,42-25-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQRJFEVDQXEIAX-OILFFMIWDJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:472633 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC48H66N5O14.Co/h49,56,58,60,62,64,66H;/q-1;m/b31-19-,41-24-,42-25-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEDFDUUSOKWQAH-SGACBHQPDU" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC53H74N5O21P.Co/h54,61,63,65,67,69,71H;/q-2;m/b33-19-,45-25-,46-26-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDTDRRBOAWVNMK-VEQSBKGRDS" EXACT 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-dihydro-precorrin 6" EXACT [KEGG COMPOUND:]
synonym: "Cobalt-precorrin 6B" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC44H55N4O16.Co/h49,51,53,55,57,59,61,63H;/q-1;m/b27-17-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RFBIUXAOZAPWCC-LNNUXJIMDV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11543 "KEGG COMPOUND"
is_a: CHEBI:33906

[Term]
id: CHEBI:3794
name: cobalt-precorrin-6A
def: "A cobalt corrinoid that has formula C44H53CoN4O16." []
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" EXACT [KEGG COMPOUND:]
synonym: "Cobalt-precorrin 6" EXACT [KEGG COMPOUND:]
synonym: "C44H53CoN4O16" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;+2/p-1/t23-,40-,41+,42+,43+,44+;/m1./s1/fC44H53N4O16.Co/h49,51,53,55,57,59,61,63H;/q-1;m/b27-17-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFFFCFUPOVLDTP-KRSXJYRXDY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11542 "KEGG COMPOUND"
is_a: CHEBI:33906

[Term]
id: CHEBI:52488
name: cobalt-precorrin-5A
def: "A cobalt corrinoid that has formula C45H53CoN4O16." []
synonym: "Cobalt-precorrin 5A" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H53N4O16.Co/h50,52,54,56,58,60,62H;/q-1;m/b28-17-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGZSCRRTJRHXMO-ISYZINQDDG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16242 "KEGG COMPOUND"
is_a: CHEBI:33906

[Term]
id: CHEBI:52489
name: cobalt-precorrin-5B
def: "A cobalt corrinoid that has formula C43H50CoN4O16." []
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" EXACT [KEGG COMPOUND:]
synonym: "C43H50CoN4O16" 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;+2/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1/fC43H50N4O16.Co/h48,50,52,54,56,58,60,62H;/q-2;m/b25-15-,26-16-,39-38-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHLLHKIBBMZXKO-SUOQNXSGDN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16243 "KEGG COMPOUND"
is_a: CHEBI:33906

[Term]
id: CHEBI:52490
name: cobalt-precorrin-7
def: "A cobalt corrinoid that has formula C45H57CoN4O16." []
synonym: "Cobalt-precorrin 7" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H57N4O16.Co/h50,52,54,56,58,60,62,64H;/q-1;m/b38-21-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUJGELCDRDQVQO-RMVZMNMDDR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16244 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC45H64N10O8.C10H12N5O3.Co/h46-51H2;11H2;/q-2;;m/b28-18-,38-21-,39-22-;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXZSUSWNAXMBBB-ZNBGSBCCDV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h41,43,45,47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VORBHEGMEBOMMB-KXQAHYSXDX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05769 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h41,43,45,47H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWFCYWSMNRLXLX-WIDXWHOHDW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05770 "KEGG COMPOUND"
is_a: CHEBI:23388

[Term]
id: CHEBI:25216
name: metalloporphyrin
synonym: "metaloporphyrins" EXACT [ChEBI:]
is_a: CHEBI:26214
is_a: CHEBI:33909

[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" EXACT [IUPAC:]
synonym: "haem" EXACT [ChEBI:]
synonym: "hemos" EXACT [IUPAC:]
synonym: "haeme" EXACT [IUPAC:]
synonym: "haem" EXACT [IUPAC:]
synonym: "hemes" EXACT IUPAC_NAME [IUPAC:]
synonym: "heme" EXACT [IUPAC:]
synonym: "Haem" RELATED [ChEBI:]
synonym: "heme" EXACT [UniProt:]
xref: COMe:MOL000025 "COMe"
xref: ChEBI:C00032 "KEGG COMPOUND"
is_a: CHEBI:33909
is_a: CHEBI:25216
relationship: has_role CHEBI:26348

[Term]
id: CHEBI:38573
name: ferroheme
def: "Any iron(II)--porphyrin coordination complex." []
synonym: "ferrohaem" EXACT [ChEBI:]
is_a: CHEBI:30413

[Term]
id: CHEBI:36163
name: ferroheme a
def: "A heme a that has formula C49H56FeN4O6." []
synonym: "(cytoporphyrinato)iron(II)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC49H56N4O6.Fe/h56,58H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGGYGTCPXNDTRV-UXHUUHOODK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1206306 "Beilstein Registry Number"
is_a: CHEBI:24479
is_a: CHEBI:38573

[Term]
id: CHEBI:17627
name: ferroheme b
alt_id: CHEBI:14957
alt_id: CHEBI:5651
def: "A ferroheme that has formula C34H32FeN4O4." []
synonym: "iron(II) protoporphyrin IX" EXACT [ChemIDplus:]
synonym: "(protoporphyrinato)iron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferroprotoporphyrin IX" EXACT [ChemIDplus:]
synonym: "[Fe(ppIX)]" EXACT [IUPAC:]
synonym: "protoferroheme" EXACT [ChEBI:]
synonym: "ferrous protoheme IX" EXACT [ChemIDplus:]
synonym: "ferrous protoheme" EXACT [ChemIDplus:]
synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II)" EXACT [IUPAC:]
synonym: "Fe(ppIX)" EXACT [ChEBI:]
synonym: "ferroprotoheme" EXACT [ChEBI:]
synonym: "protoheme" RELATED [UniProt:]
synonym: "Haem" RELATED [KEGG COMPOUND:]
synonym: "Heme" EXACT [KEGG COMPOUND:]
synonym: "Protoheme" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC34H32N4O4.Fe/h39,41H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KABFMIBPWCXCRK-GLDYWSIJDR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14875-96-8 "CAS Registry Number"
xref: Gmelin:95291 "Gmelin Registry Number"
xref: Beilstein:953574 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00032 "KEGG COMPOUND"
xref: KEGG COMPOUND:14875-96-8 "CAS Registry Number"
is_a: CHEBI:26355
is_a: CHEBI:38573

[Term]
id: CHEBI:36301
name: ferroheme o
def: "A heme o that has formula C49H58FeN4O5." []
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" EXACT [MSDchem:]
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]35[N]6=C(C=c7c(C)c(CCC(O)=O)c(=C4)n37)C(C=C)=C(C)C6=Cc1n25" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC49H58N4O5.Fe/h55,57H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FISPASSVCDRERW-ZQZVACJLDX" EXACT InChIKey [ChEBI:]
xref: MSDchem:HEO "MSDchem"
xref: Gmelin:703238 "Gmelin Registry Number"
is_a: CHEBI:24480
is_a: CHEBI:38573

[Term]
id: CHEBI:38574
name: ferriheme
def: "Any iron(III)--porphyrin coordination complex." []
synonym: "ferrihaem" EXACT [ChEBI:]
is_a: CHEBI:30413

[Term]
id: CHEBI:36183
name: ferriheme a
def: "A heme a that has formula C49H56FeN4O6." []
synonym: "(cytoporphyrinato)iron(1+)" EXACT [ChEBI:]
synonym: "(cytoporphyrinato)iron(III)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC49H56N4O6.Fe/h56,58H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HIXFOFPPNIASLP-UXHUUHOODO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24479
is_a: CHEBI:38574

[Term]
id: CHEBI:36144
name: ferriheme b
def: "A heme b that has formula C34H32FeN4O4." []
synonym: "(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(ppIX)](+)" EXACT [IUPAC:]
synonym: "(protoporphyrinato)iron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "protoferriheme" EXACT [ChEBI:]
synonym: "ferriprotoheme" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC34H32N4O4.Fe/h39,41H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGIDWJQWCUJYRY-GLDYWSIJDL" EXACT InChIKey [ChEBI:]
xref: Gmelin:738065 "Gmelin Registry Number"
xref: Beilstein:4932321 "Beilstein Registry Number"
is_a: CHEBI:26355
is_a: CHEBI:38574

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC34H30N4O4.Fe/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOMSCVANULMOGK-JOXXNBRNDM" EXACT 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),N24)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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C34H34N4O4.2Fe/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-;;/f2C34H30N4O4.2Fe/q2*-4;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSEXPKUJZXXYGD-CRWFNDRNDW" EXACT 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" EXACT [MSDchem:]
synonym: "heme a" EXACT IUPAC_NAME [IUPAC:]
synonym: "haem a" EXACT [COMe:]
synonym: "(cytoporphyrinato)iron" EXACT [ChEBI:]
synonym: "C49H56FeN4O6" RELATED FORMULA [ChEBI:]
xref: COMe:MOL000016 "COMe"
xref: MSDchem:HEA "MSDchem"
xref: ChemIDplus:18535-39-2 "CAS Registry Number"
is_a: CHEBI:30413
is_a: CHEBI:36178

[Term]
id: CHEBI:24480
name: heme o
synonym: "heme O" EXACT [ChemIDplus:]
synonym: "haem o" EXACT [COMe:]
synonym: "C49H58FeN4O5" RELATED FORMULA [ChEBI:]
xref: COMe:MOL000017 "COMe"
xref: ChemIDplus:137397-56-9 "CAS Registry Number"
xref: KEGG COMPOUND:C15672 "KEGG COMPOUND"
is_a: CHEBI:30413

[Term]
id: CHEBI:36073
name: heme-thiolate prosthetic group
alt_id: CHEBI:24488
alt_id: CHEBI:5652
synonym: "heme-thiolate" EXACT [UniProt:]
synonym: "Fe(por)(SG.Cys)*" EXACT [COMe:]
synonym: "heme-thiolate prosthetic group" EXACT [IUBMB:]
synonym: "Heme-thiolate(P-450)" EXACT [KEGG COMPOUND:]
xref: COMe:BIM000134 "COMe"
xref: KEGG COMPOUND:C05009 "KEGG COMPOUND"
is_a: CHEBI:30413

[Term]
id: CHEBI:26355
name: heme b
def: "An iron--protoporphyrin coordination complex." []
synonym: "protoheme IX" EXACT [UniProt:]
synonym: "(protoporphyrinato)iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "heme" RELATED [ChEBI:]
synonym: "heme b" EXACT [IUPAC:]
synonym: "haem b" EXACT [COMe:]
synonym: "protoheme" RELATED [ChEBI:]
synonym: "PROTOPORPHYRIN IX CONTAINING FE" EXACT [MSDchem:]
synonym: "[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron" EXACT [IUPAC:]
synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)iron" EXACT [IUPAC:]
synonym: "C34H32FeN4O4" RELATED FORMULA [ChEBI:]
xref: COMe:MOL000013 "COMe"
xref: MSDchem:HEM "MSDchem"
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: "protohematin" EXACT [ChemIDplus:]
synonym: "ferriprotoporphyrin basic" EXACT [ChemIDplus:]
synonym: "phenodin" EXACT [ChemIDplus:]
synonym: "[Fe(ppIX)(OH)]" EXACT [IUPAC:]
synonym: "hydroxyhemin" EXACT [ChemIDplus:]
synonym: "Haematin" EXACT [ChEBI:]
synonym: "Fe(ppIX)(OH)" EXACT [ChEBI:]
synonym: "ferriheme hydroxide" EXACT [ChemIDplus:]
synonym: "ferriporphyrin hydroxide" EXACT [ChemIDplus:]
synonym: "ferriprotoporphyrin IX hydroxide" EXACT [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)" EXACT [IUPAC:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;;/fC34H32N4O4.Fe.HO/h39,41H;;1h/q-2;m;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BMUDPLZKKRQECS-NQGZDHOTDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:635422 "Beilstein Registry Number"
xref: Beilstein:953894 "Beilstein Registry Number"
xref: ChemIDplus:15489-90-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "chlorido(protoporphyrinato)iron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "protohemin" EXACT [JCBN:]
synonym: "Haemin" EXACT [ChEBI:]
synonym: "chloro(protoporphyrinato)iron(III)" EXACT [JCBN:]
synonym: "hemin" EXACT [ChemIDplus:]
synonym: "chloro[3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(III)" EXACT [IUPAC:]
synonym: "Hemine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;;/fC34H32N4O4.Cl.Fe/h39,41H;1h;/q-2;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTIJJDXEELBZFS-MXZCRJNTDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1236156 "Beilstein Registry Number"
xref: Beilstein:5717757 "Beilstein Registry Number"
xref: Beilstein:953895 "Beilstein Registry Number"
xref: ChemIDplus:16009-13-5 "CAS Registry Number"
xref: Beilstein:4648025 "Beilstein Registry Number"
xref: Gmelin:2373175 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06767 "KEGG COMPOUND"
is_a: CHEBI:26355

[Term]
id: CHEBI:28599
name: siroheme
alt_id: CHEBI:9166
alt_id: CHEBI:26690
def: "A heme that has formula C42H44FeN4O16." []
synonym: "sirohaem" EXACT [COMe:]
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 [MSDchem:]
synonym: "Siroheme" EXACT [KEGG COMPOUND:]
synonym: "C42H44FeN4O16" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;+2/p-2/t23-,24-,41+,42+;/m1./s1/fC42H44N4O16.Fe/h47,49,51,53,55,57,59,61H;/q-2;m/b26-13-,29-14-,30-16-,31-15-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLKSSIHHLYNIKN-IJEYXEHGDK" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000015 "COMe"
xref: ChemIDplus:52553-42-1 "CAS Registry Number"
xref: MSDchem:SRM "MSDchem"
xref: KEGG COMPOUND:C00748 "KEGG COMPOUND"
is_a: CHEBI:30413

[Term]
id: CHEBI:36158
name: metalloprotoporphyrin
def: "A metal--protoporphyrin coordination complex." []
synonym: "metalloprotoporphyrins" EXACT [ChEBI:]
is_a: CHEBI:26361
is_a: CHEBI:25216

[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)" EXACT [ChEBI:]
synonym: "PROTOPORPHYRIN IX CONTAINING ZN" EXACT [MSDchem:]
synonym: "(protoporphyrinato)zinc(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zinc protoporphyrin" EXACT [KEGG COMPOUND:]
synonym: "Zinc protoporphyrin-9" EXACT [KEGG COMPOUND:]
synonym: "[Zn(ppIX)]" EXACT [IUPAC:]
synonym: "(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoato)zinc(II)" EXACT [JCBN:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;/fC34H32N4O4.Zn/h39,41H;/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUTVBRXUIKZACV-MBRZPYNKDJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15442-64-5 "CAS Registry Number"
xref: Beilstein:8184206 "Beilstein Registry Number"
xref: Gmelin:403138 "Gmelin Registry Number"
xref: MSDchem:ZNH "MSDchem"
xref: KEGG COMPOUND:C03184 "KEGG COMPOUND"
xref: KEGG COMPOUND:15442-64-5 "CAS Registry Number"
xref: Beilstein:4932319 "Beilstein Registry Number"
is_a: CHEBI:36158
is_a: CHEBI:51216

[Term]
id: CHEBI:51216
name: zinc porphyrin
synonym: "Zn porphyrins" EXACT [ChEBI:]
synonym: "zinc porphyrins" EXACT [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)" EXACT [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=CC3=[N]4C(=Cc5c(CC)c(CC)c6C=C7C(CC)=C(CC)C8=[N]7[Zn]4(N2C1=C8)n56)C(CC)=C3CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVUVWOLOUOYXOI-XTPDIVBZBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8181299 "Beilstein Registry Number"
xref: ChemIDplus:17632-18-7 "CAS Registry Number"
xref: Beilstein:4612711 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:17632-18-7 "CAS Registry Number"
xref: Gmelin:46496 "Gmelin Registry Number"
is_a: CHEBI:51216
relationship: has_role CHEBI:51217

[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)C2=C3C=CC4=C(C5=[N]6C(C=C5)=C(c7ccc8C(=C9C=CC2=[N]9[Zn]6(N34)n78)c%10c(C)cc(C)cc%10C)c%11c(C)cc(C)cc%11C)c%12c(C)cc(C)cc%12C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XVBBVBUMPPXULW-XYIYAAJRBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4648207 "Beilstein Registry Number"
is_a: CHEBI:51216
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51221
name: zinc tetraphenylporphyrin
def: "A zinc porphyrin that has formula C44H28N4Zn." []
synonym: "(5,10,15,20-tetraphenylporphyrinato)zinc" EXACT [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" EXACT [ChemIDplus:]
synonym: "zinc meso-tetraphenylporphine" EXACT [NIST Chemistry WebBook:]
synonym: "tetraphenylporphinatozinc(II)" EXACT [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" EXACT [ChemIDplus:]
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" EXACT [NIST Chemistry WebBook:]
synonym: "tetraphenylporphyrinzinc(II)" EXACT [NIST Chemistry WebBook:]
synonym: "5,10,15,20-tetraphenyl-21H,23H-porphine zinc" EXACT [NIST Chemistry WebBook:]
synonym: "C44H28N4Zn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)C2=C3C=CC4=C(c5ccccc5)C6=[N]7C(C=C6)=C(c8ccccc8)c9ccc%10C(c%11ccccc%11)=C%12C=CC2=[N]%12[Zn]7(N34)n9%10" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPVVGUHKLPZAEN-DAJBKUBHBC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14074-80-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:14074-80-7 "CAS Registry Number"
xref: Beilstein:635258 "Beilstein Registry Number"
is_a: CHEBI:51216
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52200
name: palladium porphyrin
synonym: "palladium porphyrins" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H44N4O.Pd/q-2;m/b27-17-,28-18-,29-17-,30-18-,31-19-,32-20-,33-19-,34-20-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPIOVSWGZKCUKE-CQWAZACPDI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52200
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52201
name: palladium(II) meso-tetraphenyl-tetrabenzoporphyrin
synonym: "PdTPTBP" EXACT [ChEBI:]
synonym: "C60H36N4Pd" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52200
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRRRJZUTYPIXFO-HQJDZOCDBG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52200
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52244
name: platinum porphyrin
synonym: "platinum porphyrins" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAODGUVBNLMTSF-XTPDIVBZBW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52244
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC36H44N4O.Pt/q-2;m/b27-17-,28-18-,29-17-,30-18-,31-19-,32-20-,33-19-,34-20-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKPOGYJJFLIBKP-VDPXIRQWDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52244
relationship: has_role CHEBI:51217

[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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXKPMKLTIJUTAM-HQJDZOCDBR" EXACT InChIKey [ChEBI:]
xref: Beilstein:11598927 "Beilstein Registry Number"
is_a: CHEBI:52244
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:3791
name: cobalt-precorrin-3
def: "A metalloporphyrin that has formula C43H48CoN4O16." []
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" EXACT [KEGG COMPOUND:]
synonym: "C43H48CoN4O16" RELATED FORMULA [KEGG COMPOUND:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;+2/p-1/b41-19-;/t22?,24-,25-,42+,43+;/m1./s1/fC43H48N4O16.Co/h48,50,52,54,56,58,60,62H;/q-2;m/b29-15-,31-16-,41-19-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FKTVLCPLZMVWHD-UQTUGGANDS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11539 "KEGG COMPOUND"
is_a: CHEBI:25216

[Term]
id: CHEBI:52491
name: cobalt-sirohydrochlorin
def: "A metalloporphyrin that has formula C42H44CoN4O16." []
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=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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;+2/p-2/t23-,24-,41+,42+;/m1./s1/fC42H44N4O16.Co/h47,49,51,53,55,57,59,61H;/q-2;m/b25-13-,29-14-,31-15-,32-16-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZMXJYDTAININL-MGTROOBPDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25216
relationship: has_functional_parent CHEBI:18023

[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 protoporphyrin that has formula C34H34N4O4." []
synonym: "3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoic acid" EXACT [IUPAC:]
synonym: "H2ppIX" EXACT [IUPAC:]
synonym: "Kammerer's prophyrin" EXACT [NIST Chemistry WebBook:]
synonym: "7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ooporphyrin" EXACT [ChemIDplus:]
synonym: "PROTOPORPHYRIN IX" EXACT [MSDchem:]
synonym: "protoporphyrin IX" EXACT [UniProt:]
synonym: "Protoporphyrin" EXACT [KEGG COMPOUND:]
synonym: "Protoporphyrin IX" EXACT [KEGG COMPOUND:]
synonym: "Porphyrinogen IX" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h39,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSFOVUSSGSKXFI-QSUYFVECDK" EXACT InChIKey [ChEBI:]
xref: Beilstein:635161 "Beilstein Registry Number"
xref: MSDchem:PP9 "MSDchem"
xref: ChemIDplus:553-12-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:553-12-8 "CAS Registry Number"
xref: Beilstein:635160 "Beilstein Registry Number"
xref: Gmelin:251232 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02191 "KEGG COMPOUND"
xref: KEGG COMPOUND:553-12-8 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:36159
relationship: is_conjugate_acid_of CHEBI:57306
is_a: CHEBI:26361

[Term]
id: CHEBI:36160
name: protoporphyrin monomethyl ester
synonym: "7,12-diethenyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-2-propanoic acid" EXACT [JCBN:]
synonym: "protoporphyrin IX monomethyl ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQTUZBGPJOOSQY-PNMKBWQVDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:4834384 "Beilstein Registry Number"
xref: ChemIDplus:16053-68-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15430

[Term]
id: CHEBI:36162
name: hematoporphyrin
alt_id: CHEBI:536598
synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hematoporphyrin IX" EXACT [ChemIDplus:]
synonym: "hematoporphyrin" EXACT [ChemIDplus:]
synonym: "Haematoporphyrin" EXACT [ChEBI:]
synonym: "7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h41,43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJKPHYRXOLRVJJ-FWYYUCNADU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1208096 "Beilstein Registry Number"
xref: Gmelin:423149 "Gmelin Registry Number"
xref: Beilstein:78957 "Beilstein Registry Number"
xref: ChemIDplus:14459-29-1 "CAS Registry Number"
xref: Beilstein:604648 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15430

[Term]
id: CHEBI:36159
name: protoporphyrinate
def: "A protoporphyrin that has formula C34H32N4O4." []
synonym: "protoporphyrinate" EXACT IUPAC_NAME [IUPAC:]
synonym: "protoporphyrinate IX" EXACT [IUPAC:]
synonym: "ppIX(2-)" EXACT [ChEBI:]
synonym: "ppIX" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC34H32N4O4/h39,41H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PRFMATRBBQRQBM-AZCNXEJZDM" EXACT InChIKey [ChEBI:]
xref: Gmelin:735458 "Gmelin Registry Number"
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:27254
alt_id: CHEBI:9902
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: "2,7,12,17-porphinetetrapropionic acid" EXACT [ChEBI:]
synonym: "3,8,13,18-tetrakis(carboxymethyl)porphyrin-2,7,12,17-tetrapropionic acid" EXACT [JCBN:]
synonym: "Uroporphyrin I" 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(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h45,47,49,51,53,55,57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAFUFNRZWDWXJP-JCUBMANYDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:607-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05767 "KEGG COMPOUND"
is_a: CHEBI:27259

[Term]
id: CHEBI:15436
name: uroporphyrin III
alt_id: CHEBI:27255
alt_id: CHEBI:15299
alt_id: CHEBI:9903
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h45,47,49,51,53,55,57,59H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VZVFNUAIRVUCEW-BTPMAUFXDA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02469 "KEGG COMPOUND"
xref: KEGG COMPOUND:18273-06-8 "CAS Registry Number"
is_a: CHEBI:27259

[Term]
id: CHEBI:36178
name: cytoporphyrins
is_a: CHEBI:26214

[Term]
id: CHEBI:36177
name: cytoporphyrin
def: "A cytoporphyrin that has formula C49H58N4O6." []
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/f/h56,58H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OEKBVRFTJDBKQF-SEMKXVQQDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5221043 "Beilstein Registry Number"
xref: Gmelin:1261522 "Gmelin Registry Number"
xref: ChemIDplus:25162-02-1 "CAS Registry Number"
xref: Beilstein:77538 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-/fC49H56N4O6/h56,58H/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCFNIJCXPGJZSN-RVYNQIBLDI" EXACT 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" EXACT [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52180
name: bromoporphyrin
def: "A substituted porphyrin compound containing one or more bromine atoms." []
synonym: "bromoporphyrins" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "2-bromoporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:]
synonym: "Brc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKBYNQIRLPVVIC-ZFGIDIDVBY" EXACT 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" EXACT [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" EXACT [ChemIDplus:]
synonym: "C20H13BrN4" RELATED FORMULA [ChEBI:]
synonym: "Brc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIRQBMOOWFCVRG-DRCNEUIKBR" EXACT 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" EXACT [ChEBI:]
is_a: CHEBI:52178

[Term]
id: CHEBI:52542
name: 5-chloroporphyrin
def: "A chloroporphyrin that has formula C20H13ClN4." []
synonym: "5-chloroporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-chloroporphine" EXACT [ChEBI:]
synonym: "C20H13ClN4" RELATED FORMULA [ChEBI:]
synonym: "Clc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFJQUYQMFBCTOM-DRCNEUIKBC" EXACT 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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCIIFBHDBOCSAF-MUZKIALCBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:379798 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "C21H14N4O" RELATED FORMULA [ChEBI:]
synonym: "O=Cc1cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANAVQYSJOUMZRI-YLHWRNOOBH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52537

[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" EXACT [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" EXACT [ChEBI:]
synonym: "C44H34N8" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccccc1-c1c2ccc(n2)c(-c2ccccc2N)c2ccc([nH]2)c(-c2ccccc2N)c2ccc(n2)c(-c2ccccc2N)c2ccc1[nH]2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDJUBNCEVCSIAV-LWQDQPMZBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1203884 "Beilstein Registry Number"
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBIOUJDBIXSYJT-RNWYWIMEBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:603519 "Beilstein Registry Number"
is_a: CHEBI:52188

[Term]
id: CHEBI:52279
name: tetraphenylporphyrin
alt_id: CHEBI:468964
def: "A phenylporphyrin that has formula C44H30N4." []
synonym: "meso-Tetraphenylporphine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNHJECZULSZAQK-LWQDQPMZBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:379542 "Beilstein Registry Number"
xref: ChemIDplus:917-23-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C21H14N4O" RELATED FORMULA [ChEBI:]
synonym: "O=Cc1c2ccc(cc3ccc(cc4ccc(cc5ccc1[nH]5)n4)[nH]3)n2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSHLPLIUZBOAGV-UPBRHRMTBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:6820721 "Beilstein Registry Number"
is_a: CHEBI:52536
is_a: CHEBI:52188

[Term]
id: CHEBI:52212
name: diporphyrin
def: "A compound containing two porphyrin rings." []
synonym: "biporphyrins" EXACT [ChEBI:]
synonym: "diporphyrins" EXACT [ChEBI:]
synonym: "biporphyrin" EXACT [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" EXACT [ChEBI:]
synonym: "beta-beta-linked porphyrin" EXACT [ChEBI:]
synonym: "beta-beta-linked porphyrins" EXACT [ChEBI:]
synonym: "beta-beta biporphyrin" EXACT [ChEBI:]
synonym: "beta-beta diporphyrins" EXACT [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" EXACT [ChEBI:]
synonym: "2,12'-biporphyrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKRCDHXXHGBZOW-RQLZAZMRBN" EXACT 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" EXACT [ChEBI:]
synonym: "meso-meso biporphyrins" EXACT [ChEBI:]
synonym: "meso-meso biporphyrin" EXACT [ChEBI:]
synonym: "meso-meso-linked porphyrins" EXACT [ChEBI:]
synonym: "meso-meso-linked porphyrin" EXACT [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" EXACT [ChEBI:]
synonym: "5,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "10,20'-biporphyrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFNAZWVAQCIMFH-NNOJRWIMBS" EXACT 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" EXACT [ChEBI:]
synonym: "2,20'-biporphyrin" EXACT [ChEBI:]
synonym: "2,5'-biporphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5'-biporphine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVWKJVIYUMMXQX-ITSBINMUBX" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJAFHDHFNAMRLY-DZSIWSQBBK" EXACT 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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHNOFPUVHHXYNE-MCPZTIHVBD" EXACT 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" EXACT [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
alt_id: CHEBI:569705
alt_id: CHEBI:618207
def: "A chlorin that has formula C44H32N4O4." []
synonym: "Temoporfin" EXACT [KEGG COMPOUND:]
synonym: "2,3-dihydro-5,10,15,20-tetra(m-hydroxyphenyl)porphyrin" EXACT [Patent:]
synonym: "3,3',3'',3'''-(7,8-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" EXACT [ChemIDplus:]
synonym: "m-THPC" EXACT [Patent:]
synonym: "Foscan" EXACT [KEGG COMPOUND:]
synonym: "meso-tetrahydroxyphenylchlorin" EXACT [ChemIDplus:]
synonym: "3,3',3'',3'''-(2,3-dihydroporphyrin-5,10,15,20-tetrayl)tetraphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3',3'',3'''-(7,8-dihydro-21H,23H-porphine-5,10,15,20-tetrayl)tetrakisphenol" EXACT [ChemIDplus:]
synonym: "C44H32N4O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c2c3CCc(n3)c(-c4cccc(O)c4)c5ccc([nH]5)c(-c6cccc(O)c6)c7ccc(n7)c(-c8cccc(O)c8)c9ccc2[nH]9" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYPFDBRUNKHDGX-LWQDQPMZBO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:122341-38-2 "CAS Registry Number"
xref: ChemIDplus:122341-38-2 "CAS Registry Number"
xref: KEGG DRUG:D06066 "KEGG DRUG"
xref: Patent:EP337601 "Patent"
xref: Patent:US4992257 "Patent"
xref: KEGG COMPOUND:C11730 "KEGG COMPOUND"
is_a: CHEBI:33910
relationship: has_role CHEBI:47868

[Term]
id: CHEBI:52536
name: formylporphyrin
def: "A porphyrin compound substituted with one or more formyl groups." []
synonym: "formylporphyrins" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQDRAVRWQIIASA-VZPOTTSCBT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26660-92-4 "CAS Registry Number"
is_a: CHEBI:52538

[Term]
id: CHEBI:52539
name: phenylporphyrin
def: "A porphyrin compound substituted with one or more phenyl groups." []
synonym: "phenylporphyrins" EXACT [ChEBI:]
is_a: CHEBI:26214

[Term]
id: CHEBI:52540
name: triporphyrin
def: "A compound containing three porphyrin rings." []
synonym: "triporphyrins" EXACT [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" EXACT [ChEBI:]
synonym: "5,5':15',5''-terporphine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFVJBQGBBZTRQL-FFRXQIMTBN" EXACT 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:26691
alt_id: CHEBI:15090
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" EXACT [JCBN:]
synonym: "Sirohydrochlorin" EXACT [KEGG COMPOUND:]
synonym: "sirohydrochlorin" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h47,49,51,53,55,57,59,61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWIZRXMMFRBUML-RQSVBHAJDC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05778 "KEGG COMPOUND"
xref: KEGG COMPOUND:65207-12-7 "CAS Registry Number"
xref: ChemIDplus:65207-12-7 "CAS Registry Number"
is_a: CHEBI:52582


[Term]
id: CHEBI:36311
name: corphinoid
is_a: CHEBI:36309

[Term]
id: CHEBI:26904
name: tetrahydrocorphin
is_a: CHEBI:36311

[Term]
id: CHEBI:33909
name: metallotetrapyrrole
synonym: "metallotetrapyrroles" EXACT [ChEBI:]
synonym: "metal-tetrapyrrole" EXACT [ChEBI:]
synonym: "metal-tetrapyrrole complex" EXACT [ChEBI:]
is_a: CHEBI:36309

[Term]
id: CHEBI:25519
name: nickel tetrapyrrole
synonym: "nickel-tetrapyrroles" EXACT [ChEBI:]
synonym: "nickel-tetrapyrrole coenzymes" EXACT [ChEBI:]
is_a: CHEBI:33909

[Term]
id: CHEBI:28265
name: coenzyme F430
alt_id: CHEBI:23352
alt_id: CHEBI:49592
alt_id: CHEBI:3808
def: "A nickel tetrapyrrole that has formula C42H51N6NiO13." []
synonym: "coenzyme F430" EXACT [UniProt:]
synonym: "Factor F430" EXACT [ChemIDplus:]
synonym: "FACTOR 430" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC42H51N6O13.Ni/h48,52,54,56,58,60H,43H2;/q-1;m/b24-13-,39-37-;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSIZETLYBMWYQA-PIPXAHKPDP" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000059 "COMe"
xref: Gmelin:20949 "Gmelin Registry Number"
xref: ChemIDplus:73145-13-8 "CAS Registry Number"
xref: Beilstein:9610411 "Beilstein Registry Number"
xref: MSDchem:F43 "MSDchem"
xref: KEGG COMPOUND:C05777 "KEGG COMPOUND"
is_a: CHEBI:25519
relationship: has_role CHEBI:26348

[Term]
id: CHEBI:51219
name: zinc tetrapyrrole
synonym: "zinc tetrapyrroles" EXACT [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" EXACT 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" EXACT INN [ChEBI:]
synonym: "phthalocyanine zinc" EXACT [NIST Chemistry WebBook:]
synonym: "(SP-4-1)-(phthalocyaninato(2-)-N(29),N(30),N(31),N(32))zinc" EXACT [ChemIDplus:]
synonym: "ciaftalanum zincum" EXACT INN [ChEBI:]
synonym: "ciaftalane zinc" EXACT INN [ChEBI:]
synonym: "C32H16N8Zn" RELATED FORMULA [ChEBI:]
synonym: "c1ccc2c(c1)C3=NC4=[N]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N]8[Zn]57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PODBBOVVOGJETB-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:20368 "Gmelin Registry Number"
xref: ChemIDplus:14320-04-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:14320-04-8 "CAS Registry Number"
xref: Beilstein:505531 "Beilstein Registry Number"
is_a: CHEBI:51219
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "c1ccc2c(c1)C3=NC4=[N]5C(=Nc6n7c(N=C8c9ccccc9C%10=[N]8*57N3C2=N%10)c%11ccccc6%11)c%12ccccc4%12" EXACT SMILES [ChEBI:]
is_a: CHEBI:51584

[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" EXACT [ChEBI:]
is_a: CHEBI:36309
is_a: CHEBI:51389

[Term]
id: CHEBI:15435
name: protoporphyrinogen
alt_id: CHEBI:14962
alt_id: CHEBI:26360
alt_id: CHEBI:26359
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" EXACT [JCBN:]
synonym: "protoporphyrinogen IX" EXACT [UniProt:]
synonym: "Protoporphyrinogen IX" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h39,41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHSGPDMIQQYNAX-BASFAYMICA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1201533 "Beilstein Registry Number"
xref: ChemIDplus:7412-77-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01079 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C28H36N4" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)c2ccc([nH]2)C(C)(C)c3ccc([nH]3)C(C)(C)c4ccc([nH]4)C(C)(C)c5ccc1[nH]5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XZCHDFOYWDLFEY-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:2142403 "Gmelin Registry Number"
xref: Beilstein:365398 "Beilstein Registry Number"
is_a: CHEBI:36321

[Term]
id: CHEBI:38252
name: phorbines
is_a: CHEBI:36309

[Term]
id: CHEBI:38250
name: phorbine
def: "A phorbine that has formula C22H18N4." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFVPUXOTXTUDQH-OQMXFDLLBZ" EXACT 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" EXACT [ChEBI:]
synonym: "Phaeophytin" EXACT [ChEBI:]
synonym: "Pheophytins" EXACT [KEGG COMPOUND:]
synonym: "C56H76N4O6" RELATED FORMULA [KEGG COMPOUND:]
xref: COMe:MOL000092 "COMe"
xref: KEGG COMPOUND:C05797 "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" EXACT [IUPAC:]
synonym: "Phaeophytin-a" EXACT [ChEBI:]
synonym: "phaeophytin a" EXACT [COMe:]
synonym: "pheophytin a" EXACT [JCBN:]
synonym: "PHEOPHYTIN A" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQIKWXUXPNUNDV-RCBXBCQGBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1208782 "Beilstein Registry Number"
xref: ChemIDplus:603-17-8 "CAS Registry Number"
xref: Gmelin:665838 "Gmelin Registry Number"
xref: Beilstein:6889741 "Beilstein Registry Number"
xref: COMe:MOL000163 "COMe"
xref: Gmelin:414770 "Gmelin Registry Number"
xref: Beilstein:79531 "Beilstein Registry Number"
xref: MSDchem:PHO "MSDchem"
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" EXACT [ChEBI:]
synonym: "Phaeophytin-b" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQGOYEJYAYJFTL-LCEKIETQBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:77985 "Beilstein Registry Number"
xref: ChemIDplus:3147-18-0 "CAS Registry Number"
xref: Beilstein:8032186 "Beilstein Registry Number"
xref: Gmelin:635740 "Gmelin Registry Number"
is_a: CHEBI:8108

[Term]
id: CHEBI:38254
name: pheophorbide
synonym: "pheophorbides" EXACT [ChEBI:]
synonym: "Phaeophorbid" EXACT [ChEBI:]
synonym: "pheophorbide" EXACT [JCBN:]
is_a: CHEBI:38252

[Term]
id: CHEBI:38257
name: pheophorbide a
alt_id: CHEBI:561533
alt_id: CHEBI:546659
def: "A pheophorbide that has formula C35H36N4O5." []
synonym: "Phaeophorbid a" EXACT [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: "Phaeophorbid-a" EXACT [ChEBI:]
synonym: "3-[(3S,4S,21R)-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" EXACT [IUPAC:]
synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSFSLUUZQIAOOX-NQJOIPNEDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:75385 "Beilstein Registry Number"
xref: ChemIDplus:15664-29-6 "CAS Registry Number"
xref: Beilstein:1208052 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "3-[(3S,4S,21R)-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" EXACT [IUPAC:]
synonym: "(3S,4S,21R)-9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-3-phorbinepropanoic acid" EXACT [ChemIDplus:]
synonym: "(3S-(3alpha,4beta,21beta))-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-9-vinylphorbine-3-propionic acid" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h41H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PROPHBCDMQAJMH-SQEVIWOEDN" EXACT InChIKey [ChEBI:]
xref: Beilstein:75945 "Beilstein Registry Number"
xref: Beilstein:1208232 "Beilstein Registry Number"
xref: ChemIDplus:20239-99-0 "CAS Registry Number"
is_a: CHEBI:38254

[Term]
id: CHEBI:48398
name: pyropheophorbide a
alt_id: CHEBI:584153
def: "A pheophorbide that has formula C33H34N4O3." []
synonym: "(3S-trans)-9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid" EXACT [ChemIDplus:]
synonym: "3-[(3S,4S)-14-ethyl-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IEGUQQKIFBYXLG-NHEATOKDDI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1936667 "Gmelin Registry Number"
xref: ChemIDplus:24533-72-0 "CAS Registry Number"
xref: Beilstein:73087 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C-13(2)-carboxypyropheophorbide a" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h39,42H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSGTVFFMFUJNOZ-YOLPYBNCDT" EXACT InChIKey [ChEBI:]
xref: Beilstein:10051785 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Phthalocyanine" RELATED [ChEBI:]
synonym: "Phthalozyanine" EXACT [ChEBI:]
is_a: CHEBI:36309

[Term]
id: CHEBI:47038
name: pentapyrrole
synonym: "pentapyrroles" EXACT [ChEBI:]
is_a: CHEBI:38077

[Term]
id: CHEBI:47883
name: cyclic pentapyrrole
synonym: "cyclic pentapyrroles" EXACT [ChEBI:]
synonym: "macrocyclic pentapyrrole" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFNGZBCPFBLZOS-AGQGTFHDBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:8822047 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODODIHYPNIFHFG-VMJTVULPBY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50287
relationship: has_functional_parent CHEBI:50285

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQHACGPFRLPMPV-NBYSHALXBS" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXLRAQSZKDFWSI-QDQPLYFIBB" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJKBHZFWKUDPHS-IABNOPMVBM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50287

[Term]
id: CHEBI:36779
name: sapphyrin
def: "A sapphyrin that has formula C24H17N5." []
synonym: "sapphyrin" EXACT IUPAC_NAME [IUPAC:]
synonym: "C24H17N5" RELATED FORMULA [ChEBI:]
synonym: "c1cc2cc3ccc([nH]3)c3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=COFLCBMDHTVQRA-DABHNVCVBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7662683 "Beilstein Registry Number"
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 superphthalocyanine that has formula C40H22N10." []
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: "C40H22N10" RELATED FORMULA [ChEBI:]
synonym: "N1C2=NC3=NC(=NC4=NC(=Nc5[nH]c(N=C6N=C(N=C1c7ccccc27)c8ccccc68)c9ccccc59)c%10ccccc4%10)c%11ccccc3%11" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h41,44H/b46-31-,46-33-,47-32-,47-34-,48-35-,48-37-,49-36-,49-38-,50-39-,50-40-" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZZZFXPOFKWSOB-SVOWRALXDJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1203290 "Beilstein Registry Number"
is_a: CHEBI:51604

[Term]
id: CHEBI:51605
name: dioxo(superphthalocyaninato)uranium
def: "A superphthalocyanine that has formula C40H20N10OU." []
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: "C40H20N10OU" RELATED FORMULA [ChEBI:]
synonym: "O=[U]1234(=O)N5C6=NC7=[N]1C(=NC8=[N]2C(=Nc9n3c(N=C%10c%11ccccc%11C(N=C5c%12ccccc6%12)=[N]4%10)c%13ccccc9%13)c%14ccccc8%14)c%15ccccc7%15" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRDAZJLXZHKBHW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:87420 "Gmelin Registry Number"
is_a: CHEBI:51604
is_a: CHEBI:37587

[Term]
id: CHEBI:47882
name: cyclic polypyrrole
synonym: "polypyrrole macrocycles" EXACT [ChEBI:]
synonym: "macrocyclic polypyrroles" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclic polypyrroles" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRCARASSIHYXNY-PNIUQBLJBD" EXACT 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" EXACT [ChEBI:]
synonym: "Texas-size porphyrins" EXACT [ChEBI:]
is_a: CHEBI:47884

[Term]
id: CHEBI:50179
name: metallotexaphyrin
synonym: "metallotexaphyrin" EXACT [Patent:]
synonym: "metallotexaphyrins" EXACT [ChEBI:]
xref: Patent:EP1576015 "Patent"
xref: Patent:US2007287829 "Patent"
is_a: CHEBI:50181

[Term]
id: CHEBI:50161
name: motexafin gadolinium
def: "A metallotexaphyrin that has formula C52H72GdN5O14." []
synonym: "Xcytrin" EXACT 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: "gadolinium texaphyrin" EXACT [ChemIDplus:]
synonym: "MGd" EXACT [ChEBI:]
synonym: "Gd-Tex" EXACT [ChemIDplus:]
synonym: "Gd texaphyrin" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;;/fC48H66N5O10.2C2H3O2.Gd/qm;2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAZLWPAHMORDGR-MPNKMPCTDC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1760576 "Gmelin Registry Number"
xref: Gmelin:1458776 "Gmelin Registry Number"
xref: Beilstein:10643305 "Beilstein Registry Number"
xref: ChemIDplus:246252-06-2 "CAS Registry Number"
xref: Patent:US2005159401 "Patent"
xref: CiteXplore:17112739 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "PCI-0120" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+;;;;/fC48H66N5O10.2C2H3O2.Gd.H2O/qm;2*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHDBHVDCUGRVLA-HLYNJXBBDO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:156436-89-4 "CAS Registry Number"
is_a: CHEBI:35730
relationship: has_part CHEBI:50161

[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" EXACT [SUBMITTER:]
synonym: "polypyrrole" RELATED [SUBMITTER:]
synonym: "poly(pyrrole)" EXACT [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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C10H19NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1CCCC[C@@]11CCCNC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/t9-,10+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=POCJOGNVFHPZNS-ZJUUUORDBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10163 "KEGG COMPOUND"
xref: Beilstein:5241406 "Beilstein Registry Number"
xref: KEGG COMPOUND:49620-06-6 "CAS Registry Number"
is_a: CHEBI:35624

[Term]
id: CHEBI:18282
name: nucleobase
alt_id: CHEBI:13873
alt_id: CHEBI:25598
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" EXACT [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:48045
name: salinosporamide A
alt_id: CHEBI:422351
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGWSFRIPKNWYAO-LVFYYWATDZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9349224 "Beilstein Registry Number"
is_a: CHEBI:48046

[Term]
id: CHEBI:48047
name: salinosporamide B
alt_id: CHEBI:422078
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCJZQKFFYIGMCI-FLUAFOGXDE" EXACT InChIKey [ChEBI:]
xref: Beilstein:10184414 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSKWKCUUZBBJFE-LOWDOPEQBL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48046

[Term]
id: CHEBI:50264
name: thiazide
def: "Heterocyclic compound with sulfur and nitrogen in the ring." []
synonym: "tiazidas" EXACT [ChEBI:]
synonym: "Thiazides" EXACT [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" EXACT [ChEBI:]
synonym: "benzothiadiazines" EXACT [ChEBI:]
is_a: CHEBI:50264

[Term]
id: CHEBI:4495
name: diazoxide
alt_id: CHEBI:464859
def: "A benzothiadiazine that has formula C8H7ClN2O2S." []
synonym: "Diazoxide" EXACT [KEGG COMPOUND:]
synonym: "diazoxide" RELATED INN [ChemIDplus:]
synonym: "diazoxidum" EXACT INN [ChemIDplus:]
synonym: "Diazossido" EXACT [ChemIDplus:]
synonym: "7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "diazoxido" EXACT INN [ChemIDplus:]
synonym: "Eudemine" EXACT BRAND_NAME [DrugBank:]
synonym: "C8H7ClN2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GDLBFKVLRPITMI-WXRBYKJCCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06949 "KEGG COMPOUND"
xref: ChemIDplus:364-98-7 "CAS Registry Number"
xref: Patent:US3345365 "Patent"
xref: Beilstein:523907 "Beilstein Registry Number"
xref: KEGG DRUG:D00294 "KEGG DRUG"
xref: DrugBank:DB01119 "DrugBank"
xref: Patent:US2986573 "Patent"
relationship: has_role CHEBI:35674
relationship: has_role CHEBI:38633
relationship: has_role CHEBI:35498
is_a: CHEBI:50265
is_a: CHEBI:35850

[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" EXACT [ChEBI:]
synonym: "benzotiazida" EXACT INN [ChemIDplus:]
synonym: "6-chloro-7-sulfamoyl-3-benzylthiomethyl-2H-1,2,4-benzothiadiazine 1,1-dioxide" EXACT [ChemIDplus:]
synonym: "3-benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide" EXACT [NIST Chemistry WebBook:]
synonym: "6-chloro-1,1-dioxo-3-(phenylmethylsulfanylmethyl)-4H-benzo[e][1,2,4]thiadiazine-7-sulfonamide" EXACT [DrugBank:]
synonym: "3-benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT [ChEBI:]
synonym: "3-[(benzylsulfanyl)methyl]-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzthiazidum" EXACT INN [ChemIDplus:]
synonym: "Benzthiazide" EXACT [KEGG COMPOUND:]
synonym: "benzthiazide" RELATED INN [ChemIDplus:]
synonym: "3-((benzylthio)methyl)-6-chloro-7-sulfamoyl-2H-benzo-1,2,4-thiadiazine 1,1-dioxide" EXACT [ChemIDplus:]
synonym: "C15H14ClN3O4S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H,17H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NDTSRXAMMQDVSW-HWHDIUAICZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:722681 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07759 "KEGG COMPOUND"
xref: KEGG DRUG:D00651 "KEGG DRUG"
xref: Patent:US3440244 "Patent"
xref: DrugBank:DB00562 "DrugBank"
xref: Patent:DE1137740 "Patent"
xref: NIST Chemistry WebBook:91-33-8 "CAS Registry Number"
xref: ChemIDplus:91-33-8 "CAS Registry Number"
xref: KEGG COMPOUND:91-33-8 "CAS Registry Number"
is_a: CHEBI:50265
relationship: has_role CHEBI:35498
is_a: CHEBI:35358
relationship: has_role CHEBI:35674

[Term]
id: CHEBI:3013
name: bendroflumethiazide
alt_id: CHEBI:615239
def: "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. A thiazide diuretic, it is used in the treatment of familial hyperkalemia, hypertension, edema, and urinary tract disorders." []
synonym: "bendroflumetiazida" RELATED INN [ChemIDplus:]
synonym: "+--3-benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide" EXACT [ChemIDplus:]
synonym: "bendrofluazide" EXACT [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: "Bendroflumethiazide" EXACT [KEGG COMPOUND:]
synonym: "6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" EXACT [ChemIDplus:]
synonym: "bendroflumethiazidum" RELATED INN [ChemIDplus:]
synonym: "benzhydroflumethiazide" EXACT [ChemIDplus:]
synonym: "C15H14F3N3O4S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h19H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDWIHXWEUNVBIY-SDRQFZCRCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:373316 "Beilstein Registry Number"
xref: Patent:GB863474 "Patent"
xref: DrugBank:DB00436 "DrugBank"
xref: KEGG DRUG:D00650 "KEGG DRUG"
xref: KEGG COMPOUND:73-48-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07758 "KEGG COMPOUND"
xref: ChemIDplus:73-48-3 "CAS Registry Number"
xref: Patent:US3392168 "Patent"
xref: ChEMBL:19056282 "PubMed citation"
is_a: CHEBI:50265
is_a: CHEBI:35358
relationship: has_role CHEBI:35498
relationship: has_role CHEBI:35674

[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" EXACT [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)-bendrofluazide" EXACT [ChEBI:]
synonym: "(R)-6-trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide" EXACT [ChEBI:]
synonym: "(R)-benzhydroflumethiazide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDWIHXWEUNVBIY-DBMJVWDIDI" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00436 "DrugBank"
xref: Beilstein:11703827 "Beilstein Registry Number"
is_a: CHEBI:3013
relationship: is_enantiomer_of CHEBI:59244

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDWIHXWEUNVBIY-QUUICJPHDU" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00436 "DrugBank"
is_a: CHEBI:3013
relationship: is_enantiomer_of CHEBI:59243

[Term]
id: CHEBI:50893
name: azaarene
synonym: "azaarenes" EXACT [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:50896
name: azabicycloalkene
synonym: "azabicycloalkenes" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N/c1-5(2)3-4-5/h3-4H2,1-2H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNPYZRNUMNPTAQ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4124636 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:36820
is_a: CHEBI:38101

[Term]
id: CHEBI:50693
name: milrinone
alt_id: CHEBI:6938
alt_id: CHEBI:44019
alt_id: CHEBI:480567
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" EXACT INN [ChemIDplus:]
synonym: "Milrinone" EXACT [KEGG COMPOUND:]
synonym: "1,6-Dihydro-2-methyl-6-oxo(3,4'-bipyridine)-5-carbonitrile" EXACT [ChemIDplus:]
synonym: "milrinona" EXACT INN [ChemIDplus:]
synonym: "C12H9N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1[nH]c(=O)c(cc1-c1ccncc1)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZRHRDRVRGEVNW-YAQRNVERCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:78415-72-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07224 "KEGG COMPOUND"
xref: Patent:US4313951 "Patent"
xref: Patent:US4413127 "Patent"
xref: KEGG DRUG:D00417 "KEGG DRUG"
xref: Patent:BE886336 "Patent"
xref: Beilstein:3546821 "Beilstein Registry Number"
xref: DrugBank:DB00235 "DrugBank"
is_a: CHEBI:18379
is_a: CHEBI:50511
relationship: has_role CHEBI:50218
relationship: has_role CHEBI:50427
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:38147

[Term]
id: CHEBI:35545
name: bipyridine
synonym: "Bipyridin" EXACT [ChEBI:]
synonym: "bipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bipyridyl" EXACT [IUPAC:]
synonym: "C10H8N2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50511

[Term]
id: CHEBI:30351
name: 2,2'-bipyridine
alt_id: CHEBI:154714
def: "A bipyridine that has formula C10H8N2." []
synonym: "alpha,alpha'-dipyridyl" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dipyridine" EXACT [ChemIDplus:]
synonym: "alpha,alpha'-bipyridine" EXACT [NIST Chemistry WebBook:]
synonym: "2-(2-pyridyl)pyridine" EXACT [ChemIDplus:]
synonym: "2,2'-bipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-Bipyridin" EXACT [ChemIDplus:]
synonym: "bpy" EXACT [IUPAC:]
synonym: "alpha,alpha'-bipyridyl" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dipyridyl" EXACT [ChemIDplus:]
synonym: "2,2'-bipyridyl" EXACT [IUPAC:]
synonym: "alpha,alpha'-dipyridine" EXACT [NIST Chemistry WebBook:]
synonym: "C10H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(nc1)-c1ccccn1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROFVEXUMMXZLPA-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:936807 "Gmelin Registry Number"
xref: Beilstein:113089 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:366-18-7 "CAS Registry Number"
xref: ChemIDplus:366-18-7 "CAS Registry Number"
xref: Gmelin:3720 "Gmelin Registry Number"
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+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C10H8N2.Ru/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNVRWFFXWFXICS-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35733
relationship: has_part CHEBI:30351
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:30985
name: 4,4'-bipyridine
def: "A bipyridine that has formula C10H8N2." []
synonym: "4,4'-bipyridyl" EXACT [ChemIDplus:]
synonym: "4-(4-pyridyl)pyridine" EXACT [ChemIDplus:]
synonym: "4,4-Bipyridin" EXACT [ChEBI:]
synonym: "4,4'-dipyridyl" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-dipyridine" EXACT [NIST Chemistry WebBook:]
synonym: "gamma,gamma'-bipyridyl" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-bipyridine" EXACT IUPAC_NAME [IUPAC:]
synonym: "gamma,gamma'-dipyridyl" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-bpy" EXACT [IUPAC:]
synonym: "C10H8N2" RELATED FORMULA [ChEBI:]
synonym: "c1cc(ccn1)-c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWVTWFVJZLCBMC-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:3759 "Gmelin Registry Number"
xref: ChemIDplus:553-26-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:553-26-4 "CAS Registry Number"
xref: Beilstein:113176 "Beilstein Registry Number"
is_a: CHEBI:35545

[Term]
id: CHEBI:34905
name: paraquat
alt_id: CHEBI:214105
synonym: "1,1'-Dimethyl-4,4'-bipyridinium" EXACT [KEGG COMPOUND:]
synonym: "paraquat ion" EXACT [ChemIDplus:]
synonym: "Paraquat" EXACT [KEGG COMPOUND:]
synonym: "1,1'-dimethyl-[4,4'-bipyridin]-1,1'-diium" EXACT IUPAC_NAME [IUPAC:]
synonym: "paraquat dication" EXACT [ChemIDplus:]
synonym: "dimethyl viologen" EXACT [ChemIDplus:]
synonym: "N,N'-dimethyl-4,4'-bipyridinium" EXACT [ChemIDplus:]
synonym: "1,1'-dimethyl-4,4'-bipyridyldiylium" EXACT [ChemIDplus:]
synonym: "methyl viologen ion(2+)" EXACT [ChemIDplus:]
synonym: "N,N'-dimethyl-4,4'-bipyridinium dication" EXACT [ChemIDplus:]
synonym: "C12H14N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[n+]1ccc(cc1)-c1cc[n+](C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=INFDPOAKFNIJBF-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:51125 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:4685-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:4685-14-7 "CAS Registry Number"
xref: ChemIDplus:4685-14-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14701 "KEGG COMPOUND"
xref: Beilstein:3590305 "Beilstein Registry Number"
relationship: has_role CHEBI:24527
relationship: has_parent_hydride CHEBI:30985

[Term]
id: CHEBI:51562
name: bisoxazole
is_a: CHEBI:36820
is_a: CHEBI:38101

[Term]
id: CHEBI:51544
name: BMY 45778
alt_id: CHEBI:310294
def: "A bisoxazole that has formula C26H18N2O5." []
synonym: "Bmy 45778" EXACT [ChemIDplus:]
synonym: "Bmy-45778" EXACT [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)-c2ocnc2-c3nc(-c4ccccc4)c(o3)-c5ccccc5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h29H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSRSEEYZGWTODH-PKRZOPRNCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:6671146 "Beilstein Registry Number"
xref: ChemIDplus:152575-66-1 "CAS Registry Number"
is_a: CHEBI:51562
relationship: has_role CHEBI:51577

[Term]
id: CHEBI:51877
name: bisindole
def: "A compound containing two indole units." []
synonym: "bisindoles" EXACT [ChEBI:]
is_a: CHEBI:38101

[Term]
id: CHEBI:53789
name: benzopyridine
is_a: CHEBI:38101

[Term]
id: CHEBI:38104
name: oxacycle
synonym: "heterocyclic organooxygen compounds" EXACT [ChEBI:]
synonym: "organooxygen heterocyclic compounds" EXACT [ChEBI:]
synonym: "oxacycles" EXACT [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" EXACT [ChEBI:]
synonym: "furonaphthodioxole" EXACT [ChEBI:]
is_a: CHEBI:38104

[Term]
id: CHEBI:51194
name: oxetenes
def: "Compounds containing an oxetene skeleton." []
is_a: CHEBI:38104

[Term]
id: CHEBI:51195
name: oxetene
def: "An oxetene that has formula C3H4O." []
synonym: "2H-oxete" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H4O" RELATED FORMULA [ChEBI:]
synonym: "C1OC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O/c1-2-4-3-1/h1-2H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRYATLIDHPPXDV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4652799 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O/c1-5-6(2)8-7(5,3)4/h1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDZUJEFODBVQAU-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1679892 "Beilstein Registry Number"
is_a: CHEBI:51194

[Term]
id: CHEBI:38106
name: organosulfur heterocyclic compound
synonym: "organosulfur heterocyclic compounds" EXACT [ChEBI:]
synonym: "heterocyclic organosulfur compounds" EXACT [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 [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RGIIXLVKXLFDLP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1326783 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04606 "KEGG COMPOUND"
is_a: CHEBI:19281

[Term]
id: CHEBI:17229
name: 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene
alt_id: CHEBI:2017
alt_id: CHEBI:20525
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" EXACT [ChEBI:]
synonym: "5-(3-Hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:]
synonym: "5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [UniProt:]
synonym: "C14H12O3S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PNRXZPUOVXRYEX-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04711 "KEGG COMPOUND"
xref: Beilstein:1320331 "Beilstein Registry Number"
is_a: CHEBI:19281

[Term]
id: CHEBI:17181
name: 5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene
alt_id: CHEBI:20526
alt_id: CHEBI:2018
alt_id: CHEBI:12090
def: "A 2,2'-bithiophene that has formula C14H12O2S2." []
synonym: "4-(5-(2-thienyl)-2-thienyl)-3-butyn-1-ol acetate" EXACT [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: "5-(4-acetoxybut-1-ynyl)-2,2'-bithiophene" EXACT [UniProt:]
synonym: "C14H12O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)OCCC#Cc1ccc(s1)-c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHPAKGUGOFYJNA-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1288732 "Beilstein Registry Number"
xref: ChemIDplus:1219-28-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04485 "KEGG COMPOUND"
is_a: CHEBI:19281

[Term]
id: CHEBI:16887
name: 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene
alt_id: CHEBI:2019
alt_id: CHEBI:12091
alt_id: CHEBI:20527
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" EXACT [ChemIDplus:]
synonym: "5-(4-Hydroxy-but-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:]
synonym: "5-(4-hydroxy-but-1-ynyl)-2,2'-bithiophene" EXACT [UniProt:]
synonym: "C12H10OS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCC#Cc1ccc(s1)-c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASKPCVROMAYWEF-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1285354 "Beilstein Registry Number"
xref: ChemIDplus:1137-87-7 "CAS Registry Number"
xref: KEGG COMPOUND:C04486 "KEGG COMPOUND"
is_a: CHEBI:19281

[Term]
id: CHEBI:36821
name: 2,2'-bithiophene
def: "A 2,2'-bithiophene that has formula C8H6S2." []
synonym: "2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-dithienyl" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-bithienyl" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dithiophene" EXACT [NIST Chemistry WebBook:]
synonym: "dithienyl" EXACT [NIST Chemistry WebBook:]
synonym: "C8H6S2" RELATED FORMULA [ChEBI:]
synonym: "c1csc(c1)-c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHZAHWOAMVVGEL-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:492-97-7 "CAS Registry Number"
xref: ChemIDplus:492-97-7 "CAS Registry Number"
xref: Beilstein:3039 "Beilstein Registry Number"
xref: Gmelin:142395 "Gmelin Registry Number"
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-but-3-en-1-yn-1-yl-2,2'-bithiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-(3-Buten-1-ynyl)-2,2'-bithienyl" EXACT [KEGG COMPOUND:]
synonym: "5-(3-Buten-1-ynyl)-2,2'-bithiophene" EXACT [KEGG COMPOUND:]
synonym: "C12H8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CC#Cc1ccc(s1)-c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWAIEOFEEWQORO-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C08397 "KEGG COMPOUND"
xref: Beilstein:139446 "Beilstein Registry Number"
xref: KEGG COMPOUND:1134-61-8 "CAS Registry Number"
xref: ChemIDplus:1134-61-8 "CAS Registry Number"
is_a: CHEBI:19281

[Term]
id: CHEBI:36796
name: duloxetine
alt_id: CHEBI:330589
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" EXACT [IUPAC:]
synonym: "C18H19NOS" RELATED FORMULA [ChEBI:]
synonym: "CNCCC(Oc1cccc2ccccc12)c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEUITGRIYCTCEM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116539-58-3 "CAS Registry Number"
xref: Beilstein:8842375 "Beilstein Registry Number"
is_a: CHEBI:26961

[Term]
id: CHEBI:36795
name: (S)-duloxetine
alt_id: CHEBI:292908
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" EXACT [IUPAC:]
synonym: "LY 248686" EXACT [ChemIDplus:]
synonym: "C18H19NOS" RELATED FORMULA [ChEBI:]
synonym: "CNCC[C@H](Oc1cccc2ccccc12)c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEUITGRIYCTCEM-KRWDZBQOBW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116539-59-4 "CAS Registry Number"
xref: Beilstein:4297128 "Beilstein Registry Number"
is_a: CHEBI:36796
relationship: is_enantiomer_of CHEBI:36797

[Term]
id: CHEBI:36797
name: (R)-duloxetine
alt_id: CHEBI:330690
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" EXACT [IUPAC:]
synonym: "C18H19NOS" RELATED FORMULA [ChEBI:]
synonym: "CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEUITGRIYCTCEM-QGZVFWFLBL" EXACT InChIKey [ChEBI:]
xref: Beilstein:4297127 "Beilstein Registry Number"
is_a: CHEBI:36796
relationship: is_enantiomer_of CHEBI:36795

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1/fC6H5O2S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SMJRBWINMFUUDS-KVKSJOPNCV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4981394 "Beilstein Registry Number"
xref: Gmelin:1006537 "Gmelin Registry Number"
is_a: CHEBI:26961
relationship: is_conjugate_base_of CHEBI:45807

[Term]
id: CHEBI:50219
name: benzocycloheptathiophene
def: "benzocycloheptathiophenes" []
synonym: "benzocycloheptathiophenes" EXACT [ChEBI:]
synonym: "benzocycloheptathiophene" EXACT [ChEBI:]
is_a: CHEBI:38106

[Term]
id: CHEBI:50212
name: pizotifen
synonym: "CN1CCC(CC1)=C1c2ccccc2CCc2sccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIADGNVRKBPQEU-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:48279
relationship: has_role CHEBI:48876
relationship: has_role CHEBI:37956
is_a: CHEBI:50219

[Term]
id: CHEBI:50318
name: pizotifen(1+)
synonym: "C[NH+]1CCC(CC1)=C1c2ccccc2CCc2sccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC19H22NS/h20H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIADGNVRKBPQEU-KJEWAFLNCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50219
relationship: has_part CHEBI:50212

[Term]
id: CHEBI:52444
name: tetrathiafulvalene
def: "A fulvalene that has formula C6H4S4." []
synonym: "delta-2:2'-Bis(1,3-dithiazole)" EXACT [ChemIDplus:]
synonym: "TTF" EXACT [SUBMITTER:]
synonym: "delta-2,2'-Bi-1,3-dithiole" EXACT [ChEBI:]
synonym: "2-(1,3-dithiol-2-ylidene)-1,3-dithiole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Delta(2),(2')-Bi-1,3-dithiole" EXACT [NIST Chemistry WebBook:]
synonym: "1,4,5,8-Tetrathiafulvalene" EXACT [NIST Chemistry WebBook:]
synonym: "C6H4S4" RELATED FORMULA [ChEBI:]
synonym: "S1C=CSC1=C1SC=CS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4S4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHCPAXDKURNIOZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1282106 "Beilstein Registry Number"
xref: ChemIDplus:31366-25-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:31366-25-3 "CAS Registry Number"
is_a: CHEBI:38106
is_a: CHEBI:51995

[Term]
id: CHEBI:48102
name: organoselenium heterocyclic compound
synonym: "organoselenium heterocyclic compounds" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:52703
is_a: CHEBI:33637

[Term]
id: CHEBI:52699
name: 1-hydroxy-3-oxobenziodoxole
alt_id: CHEBI:295108
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" EXACT [ChemIDplus:]
synonym: "1-hydroxy-1lambda(3),2-benziodoxol-3(1H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5IO3" RELATED FORMULA [ChEBI:]
synonym: "OI1OC(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZJIXRYFAZOEMC-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:140804 "Beilstein Registry Number"
xref: ChemIDplus:131-62-4 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:52698
is_a: CHEBI:52705

[Term]
id: CHEBI:52701
name: 1-hydroxy-1,3-dioxobenziodoxole
alt_id: CHEBI:295158
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5IO4/c9-7-5-3-1-2-4-6(5)8(10,11)12-7/h1-4H,(H,10,11)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQMJEZQEVXQEJB-KZFATGLACL" EXACT InChIKey [ChEBI:]
xref: Beilstein:976364 "Beilstein Registry Number"
relationship: is_tautomer_of CHEBI:52700
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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCFQOGPKAHRBQK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52706

[Term]
id: CHEBI:35352
name: organonitrogen compound
def: "A compound containing at least one carbon-nitrogen bond." []
synonym: "organonitrogen compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "organonitrogens" EXACT [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" EXACT [ChEBI:]
synonym: "[*]\\C([*])=N\\[*]" EXACT 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/[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:50229
name: Schiff base
is_a: CHEBI:33271

[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
synonym: "Oc1ccccc1C=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h1-5,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPELEZSCHIEMAE-UHFFFAOYAW" EXACT 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" EXACT [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" EXACT [ChEBI:]
synonym: "C14H13NO3S" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=NS(=O)(=O)c1ccc(C)cc1)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTRHOPJRRZCQJM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2135013 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "quinoneimine" EXACT [ChEBI:]
synonym: "quinone imines" EXACT [ChEBI:]
is_a: CHEBI:24783

[Term]
id: CHEBI:50428
name: indophenol
synonym: "Oc1ccc(cc1)N=C1C=CC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9NO2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10/h1-8,14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSAZYXZUJROYKR-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50193

[Term]
id: CHEBI:945
name: 2,6-dichloroindophenol
alt_id: CHEBI:575735
def: "An organochlorine compound that has formula C12H7Cl2NO2." []
synonym: "2,6-Dichloro-N-4-hydroxyphenyl-p-benzoquinone monoimine" EXACT [ChemIDplus:]
synonym: "DCIP" EXACT [KEGG COMPOUND:]
synonym: "2,6-Dichloroindophenol" EXACT [KEGG COMPOUND:]
synonym: "2,6-Dichlorophenolindophenol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCBICDLNWJRFPO-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00102 "KEGG COMPOUND"
xref: ChemIDplus:956-48-9 "CAS Registry Number"
relationship: has_role CHEBI:33893
relationship: has_functional_parent CHEBI:50428
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" EXACT [ChEBI:]
synonym: "C18H18N6" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)\\N=C1/C=C(N)\\C(\\C=C/1N)=N\\c1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=KKJZEUXMWDXPAU-GJHDBBOXBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:11464709 "Beilstein Registry Number"
xref: ChemIDplus:20048-27-5 "CAS Registry Number"
xref: Beilstein:2395527 "Beilstein Registry Number"
xref: CiteXplore:10771133 "PubMed citation"
xref: Beilstein:3038033 "Beilstein Registry Number"
xref: CiteXplore:9540973 "PubMed citation"
xref: CiteXplore:18844695 "PubMed citation"
xref: CiteXplore:8735869 "PubMed citation"
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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "aza-ortho-xylylene" RELATED [ChEBI:]
synonym: "aza-o-xylylenes" EXACT [ChEBI:]
synonym: "aza-ortho-xylylenes" EXACT [ChEBI:]
synonym: "aza-o-xylylene" EXACT [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" EXACT [ChEBI:]
synonym: "6-methylene-2,4-cyclohexadien-1-imine" EXACT [ChEBI:]
synonym: "C7H7N" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC=CC1=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7N/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTRAPHDTVNJQPR-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:64372-87-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "aza-para-xylylene" EXACT [ChEBI:]
synonym: "p-azaxylylenes" EXACT [ChEBI:]
synonym: "aza-p-xylylenes" EXACT [ChEBI:]
synonym: "aza-para-xylylenes" EXACT [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" EXACT [ChEBI:]
synonym: "4-methylene-2,5-cyclohexadien-1-imine" EXACT [ChEBI:]
synonym: "C7H7N" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC(=N)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UTRDMNMBFXKKFY-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:10528929 "Beilstein Registry Number"
is_a: CHEBI:52414

[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:4016
alt_id: CHEBI:41762
alt_id: CHEBI:14053
def: "An isocyanide that has formula C7H11N." []
synonym: "isocyanocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexyl isocyanide" EXACT [KEGG COMPOUND:]
synonym: "cyclohexyl isocyanide" EXACT [UniProt:]
synonym: "C7H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[C-]#[N+]C1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XYZMOVWWVXBHDP-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:931-53-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11520 "KEGG COMPOUND"
is_a: CHEBI:35353


[Term]
id: CHEBI:29367
name: phenyl isocyanide
def: "An isocyanide that has formula C7H5N." []
synonym: "phenyl isocyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H5-NC" EXACT [IUPAC:]
synonym: "C7H5N" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[N+]c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCIBIGQXGCBBCT-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:931-54-4 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "methyl isocyanide" EXACT [IUPAC:]
synonym: "methyl isonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "MeNC" EXACT [IUPAC:]
synonym: "methylisonitrile" EXACT [ChemIDplus:]
synonym: "CNMe" EXACT [IUPAC:]
synonym: "isocyanomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3-NC" EXACT [IUPAC:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
synonym: "C[N+]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N/c1-3-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRKSVHFXTRFQFL-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MSDchem:MNC "MSDchem"
xref: NIST Chemistry WebBook:593-75-9 "CAS Registry Number"
xref: ChemIDplus:593-75-9 "CAS Registry Number"
xref: Beilstein:1848353 "Beilstein Registry Number"
xref: Gmelin:850 "Gmelin Registry Number"
is_a: CHEBI:35353

[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:13660
alt_id: CHEBI:13212
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" EXACT [ChEBI:]
synonym: "Nitrile" EXACT [KEGG COMPOUND:]
synonym: "R-CN" EXACT [KEGG COMPOUND:]
synonym: "nitriles" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrile" EXACT [UniProt:]
synonym: "nitrilos" EXACT [IUPAC:]
synonym: "CNR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[*]C#N" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00726 "KEGG COMPOUND"
is_a: CHEBI:23424
relationship: has_part CHEBI:48819

[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" EXACT [KEGG COMPOUND:]
synonym: "C18H29N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCC\\C=C/C\\C=C/C\\C=C/CCC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZQMXCVZGSWCLH-ORZIMQNZBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13832 "KEGG COMPOUND"
is_a: CHEBI:39269

[Term]
id: CHEBI:38472
name: acetonitrile
alt_id: CHEBI:41432
alt_id: CHEBI:167897
alt_id: CHEBI:30972
alt_id: CHEBI:22185
def: "A nitrile that has formula C2H3N." []
synonym: "ACETONITRILE" EXACT [MSDchem:]
synonym: "MeCN" EXACT [IUPAC:]
synonym: "methyl cyanide" EXACT [IUPAC:]
synonym: "cyanomethane" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-C#N" EXACT [IUPAC:]
synonym: "acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethanenitrile" EXACT [NIST Chemistry WebBook:]
synonym: "NCMe" EXACT [ChEBI:]
synonym: "C2H3N" RELATED FORMULA [ChEBI:]
synonym: "CC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3N/c1-2-3/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WEVYAHXRMPXWCK-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: MSDchem:CCN "MSDchem"
xref: Beilstein:741857 "Beilstein Registry Number"
xref: ChemIDplus:75-05-8 "CAS Registry Number"
xref: Gmelin:895 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-05-8 "CAS Registry Number"
is_a: CHEBI:18379

[Term]
id: CHEBI:38842
name: (hydroxyimino)(phenyl)acetonitrile
def: "A ketoxime that has formula C8H6N2O." []
synonym: "alpha-(hydroxyimino)benzeneacetonitrile" EXACT [ChemIDplus:]
synonym: "(hydroxyimino)(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(Hydroxyimino)phenylacetonitrile" EXACT [ChemIDplus:]
synonym: "C8H6N2O" RELATED FORMULA [ChemIDplus:]
synonym: "O\\N=C(\\C#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H/b10-8-" EXACT InChI [ChEBI:]
synonym: "InChIKey=MJCQFBKIFDVTTR-NTMALXAHBE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:825-52-5 "CAS Registry Number"
xref: Beilstein:2690170 "Beilstein Registry Number"
is_a: CHEBI:24983
relationship: has_functional_parent CHEBI:38472

[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" EXACT [ChEBI:]
synonym: "(ethylidyneazaniumyl)oxidanide" EXACT [IUPAC:]
synonym: "CH3CNO" EXACT [NIST Chemistry WebBook:]
synonym: "CH3-C#NO" EXACT [ChEBI:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
synonym: "CC#N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NO/c1-2-3-4/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFCUZDIEKKTHCH-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:605329 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7063-95-8 "CAS Registry Number"
is_a: CHEBI:47838
relationship: has_functional_parent CHEBI:38472

[Term]
id: CHEBI:47842
name: acetonitrile sulfide
def: "A nitrile sulfide that has formula C2H3NS." []
synonym: "CH3-C#NS" EXACT [ChEBI:]
synonym: "acetonitrile sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethylidyneazane sulfide" EXACT [ChEBI:]
synonym: "(ethylidyneazaniumyl)sulfanide" EXACT [IUPAC:]
synonym: "C2H3NS" RELATED FORMULA [ChEBI:]
synonym: "CC#N=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NS/c1-2-3-4/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJCAOLMXSYNCIW-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:4949553 "Beilstein Registry Number"
is_a: CHEBI:47839
relationship: has_functional_parent CHEBI:38472

[Term]
id: CHEBI:27982
name: (2-methylphenyl)acetonitrile
alt_id: CHEBI:27025
alt_id: CHEBI:9628
synonym: "2-methylbenzyl cyanide" EXACT [NIST Chemistry WebBook:]
synonym: "(2-methylphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-methylphenylacetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "Tolylacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "2-Methylbezeneacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "o-Methylbenzyl cyanide" EXACT [KEGG COMPOUND:]
synonym: "o-Tolylacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "C9H9N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1CC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMGVPDQNPUQRND-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22364-68-7 "CAS Registry Number"
xref: Beilstein:907182 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:22364-68-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02596 "KEGG COMPOUND"
xref: KEGG COMPOUND:22364-68-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38472

[Term]
id: CHEBI:27382
name: 2-thienylacetonitrile
alt_id: CHEBI:9541
alt_id: CHEBI:26950
relationship: has_functional_parent CHEBI:38472

[Term]
id: CHEBI:25979
name: phenylacetonitrile
synonym: "2-phenylacetonitrile" EXACT [UM-BBD:]
synonym: "benzeneacetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-cyanotoluene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-tolunitrile" EXACT [NIST Chemistry WebBook:]
synonym: "(cyanomethyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "benzyl cyanide" EXACT [ChemIDplus:]
synonym: "phenylacetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyl nitrile" EXACT [NIST Chemistry WebBook:]
synonym: "C8H7N" RELATED FORMULA [ChEBI:]
synonym: "N#CCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUSQOBVLVYHIEX-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:140-29-4 "CAS Registry Number"
xref: Beilstein:385941 "Beilstein Registry Number"
xref: UM-BBD:c0647 "UM-BBD compID"
xref: ChemIDplus:140-29-4 "CAS Registry Number"
xref: Gmelin:68893 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:38472

[Term]
id: CHEBI:17346
name: 4-chlorophenylacetonitrile
alt_id: CHEBI:11977
alt_id: CHEBI:1810
alt_id: CHEBI:20344
def: "An organochlorine compound that has formula C8H6ClN." []
synonym: "p-chlorobenzyl cyanide" EXACT [NIST Chemistry WebBook:]
synonym: "(4-chlorophenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(p-chlorophenyl)acetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "4-chlorobenzeneacetonitrile" EXACT [ChemIDplus:]
synonym: "4-chlorophenylacetonitrile" EXACT [UniProt:]
synonym: "4-Chlorobenzyl cyanide" EXACT [KEGG COMPOUND:]
synonym: "4-Chlorophenylacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H6ClN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Clc1ccc(CC#N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IVYMIRMKXZAHRV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:140-53-4 "CAS Registry Number"
xref: ChemIDplus:140-53-4 "CAS Registry Number"
xref: Gmelin:1125640 "Gmelin Registry Number"
xref: ChemIDplus:971171 "Beilstein Registry Number"
xref: KEGG COMPOUND:140-53-4 "CAS Registry Number"
xref: KEGG COMPOUND:C03679 "KEGG COMPOUND"
is_a: CHEBI:36683
relationship: has_functional_parent CHEBI:38472

[Term]
id: CHEBI:32444
name: (methylsulfonyl)acetonitrile
def: "A nitrile that has formula C3H5NO2S." []
synonym: "(methylsulfonyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylsulfonylacetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "methanesulfonylacetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "mesylacetonitrile" EXACT [ChemIDplus:]
synonym: "C3H5NO2S" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)(=O)CC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO2S/c1-7(5,6)3-2-4/h3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOTRKCAZUSJCQD-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2274-42-2 "CAS Registry Number"
xref: ChemIDplus:2274-42-2 "CAS Registry Number"
xref: Beilstein:969929 "Beilstein Registry Number"
is_a: CHEBI:18379

[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" EXACT [IUPAC:]
synonym: "C2N2O2" RELATED FORMULA [ChEBI:]
synonym: "N#COOC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2N2O2/c3-1-5-6-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=FJFJIUDBNGPBAV-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:18379
is_a: CHEBI:25702

[Term]
id: CHEBI:51298
name: acene nitrile
def: "Acenes containing nitrile groups." []
synonym: "cyanoacenes" EXACT [ChEBI:]
synonym: "acene nitriles" EXACT [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" EXACT [ChEBI:]
synonym: "acene dinitrile" EXACT [ChEBI:]
synonym: "acene dinitriles" EXACT [ChEBI:]
synonym: "dicyanoacenes" EXACT [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" EXACT [ChEBI:]
synonym: "acene-2,3-dinitriles" EXACT [ChEBI:]
synonym: "2,3-dicyanoacenes" EXACT [ChEBI:]
synonym: "acene-2,3-dinitrile" EXACT [ChEBI:]
synonym: "acene-2,3-dicarbonitrile" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H8N2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZDOLIEFMOFUAHC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:7874660 "Beilstein Registry Number"
is_a: CHEBI:51299
is_a: CHEBI:51303

[Term]
id: CHEBI:51301
name: acene-9,10-dinitrile
synonym: "acene-9,10-dinitriles" EXACT [ChEBI:]
synonym: "acene-9,10-dicarbonitrile" EXACT [ChEBI:]
synonym: "9,10-dicyanoacenes" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "9,10-Dicyanoanthracen" EXACT [NIST Chemistry WebBook:]
synonym: "9,10-anthracenedicarbonitrile" EXACT [ChemIDplus:]
synonym: "C16H8N2" RELATED FORMULA [ChEBI:]
synonym: "N#Cc1c2ccccc2c(C#N)c3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H8N2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIOPPFDHKHWJIA-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1217-45-4 "CAS Registry Number"
xref: Gmelin:1224537 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1217-45-4 "CAS Registry Number"
xref: Beilstein:1646384 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "DCM dye" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YLYPIBBGWLKELC-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3594295 "Beilstein Registry Number"
xref: ChemIDplus:51325-91-8 "CAS Registry Number"
is_a: CHEBI:51308
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51937
name: butyronitrile
def: "A nitrile that has formula C4H7N." []
synonym: "1-Cyanopropane" EXACT [ChemIDplus:]
synonym: "Butyric acid nitrile" EXACT [ChemIDplus:]
synonym: "Propyl cyanide" EXACT [ChEBI:]
synonym: "butanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-Propyl cyanide" EXACT [ChEBI:]
synonym: "C4H7N" RELATED FORMULA [ChemIDplus:]
synonym: "CCCC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7N/c1-2-3-4-5/h2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVNRLNFWIYMESJ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:109-74-0 "CAS Registry Number"
xref: Beilstein:1361452 "Beilstein Registry Number"
is_a: CHEBI:18379

[Term]
id: CHEBI:52445
name: tetracyanoquinodimethane
def: "An alicyclic compound that has formula C12H4N4." []
synonym: "TCNQ" EXACT [SUBMITTER:]
synonym: "7,7,8,8-Tetracyanoquinodimethane" EXACT [ChemIDplus:]
synonym: "2,5-Cyclohexadiene-delta(sup1alpha:4alpha)dimalononitrile" EXACT [ChemIDplus:]
synonym: "2,5-Cyclohexadiene-delta1,alpha:4,alpha'-dimalononitrile" EXACT [NIST Chemistry WebBook:]
synonym: "7,7,8,8-Tetracyano-1,4-quinodimethan" EXACT [ChemIDplus:]
synonym: "2,5-Cyclohexadiene-1,4-diylidenedimalononitrile" EXACT [ChemIDplus:]
synonym: "7,7,8,8-Tetracyano-p-quinodimethane" EXACT [ChemIDplus:]
synonym: "Tetracyano-p-quinodimethane" EXACT [ChemIDplus:]
synonym: "7,7',8,8'-Tetracyanoquinodimethane" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-Cyclohexadiene-1,4-diylidene-alpha,alpha'-dimalononitrile" EXACT [NIST Chemistry WebBook:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCCVSPMFGIFTHU-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1518-16-7 "CAS Registry Number"
xref: Beilstein:611604 "Beilstein Registry Number"
xref: ChemIDplus:1518-16-7 "CAS Registry Number"
is_a: CHEBI:33654
is_a: CHEBI:18379

[Term]
id: CHEBI:28217
name: acrylonitrile
alt_id: CHEBI:2442
alt_id: CHEBI:181433
alt_id: CHEBI:22217
def: "A nitrile that has formula C3H3N." []
synonym: "cyanure de vinyle" EXACT [ChemIDplus:]
synonym: "nitrile acrylique" EXACT [ChemIDplus:]
synonym: "2-propenenitrile" EXACT [NIST Chemistry WebBook:]
synonym: "Acrylsaeurenitril" EXACT [ChEBI:]
synonym: "Acrylnitril" EXACT [ChemIDplus:]
synonym: "Propenenitrile" EXACT [KEGG COMPOUND:]
synonym: "Vinyl cyanide" EXACT [KEGG COMPOUND:]
synonym: "acrylonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrylonitrile" EXACT [KEGG COMPOUND:]
synonym: "C3H3N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H3N/c1-2-3-4/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLHHRLWOUZZQLW-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:107-13-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-13-1 "CAS Registry Number"
xref: Beilstein:605310 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01998 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-13-1 "CAS Registry Number"
xref: UM-BBD:c0148 "UM-BBD compID"
is_a: CHEBI:18379

[Term]
id: CHEBI:48085
name: allylidyne group
synonym: "allylidyne" EXACT [IUPAC:]
synonym: "CH2=CH-C#" EXACT [IUPAC:]
synonym: "prop-2-en-1-ylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28217
is_a: CHEBI:24433

[Term]
id: CHEBI:24730
name: hydroxynitrile
is_a: CHEBI:18379

[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" EXACT [NIST Chemistry WebBook:]
synonym: "4-Hydroxybenzeneacetonitrile" EXACT [ChemIDplus:]
synonym: "4-Hydroxybenzylcyanide" EXACT [ChemIDplus:]
synonym: "(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylacetonitrile" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxybenzyl cyanide" EXACT [KEGG COMPOUND:]
synonym: "4-hydroxyphenylacetonitrile" EXACT [UniProt:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(CC#N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYKYOOPFBCOXSL-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14191-95-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:14191-95-8 "CAS Registry Number"
xref: ChemIDplus:1934470 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03766 "KEGG COMPOUND"
xref: KEGG COMPOUND:14191-95-8 "CAS Registry Number"
is_a: CHEBI:24730

[Term]
id: CHEBI:22455
name: alpha-hydroxynitrile
is_a: CHEBI:24730

[Term]
id: CHEBI:23437
name: cyanohydrin
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:20411
name: 4-hydroxymandelonitriles
is_a: CHEBI:23437

[Term]
id: CHEBI:16660
name: (S)-4-hydroxymandelonitrile
alt_id: CHEBI:11053
alt_id: CHEBI:406
alt_id: CHEBI:41985
alt_id: CHEBI:18759
def: "A 4-hydroxymandelonitrile that has formula C8H7NO2." []
synonym: "alpha,4-Dihydroxybenzeneacetonitrile" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOOOPXDSCKBLFG-MRVPVSSYBZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13093-65-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03742 "KEGG COMPOUND"
is_a: CHEBI:20411

[Term]
id: CHEBI:15348
name: 2-hydroxy-2-methylpropanenitrile
alt_id: CHEBI:22184
alt_id: CHEBI:11597
alt_id: CHEBI:41622
alt_id: CHEBI:13709
alt_id: CHEBI:2399
alt_id: CHEBI:11581
def: "A cyanohydrin that has formula C4H7NO." []
synonym: "2-hydroxy-2-methylpropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetone-cyanohydrin" EXACT [ChEBI:]
synonym: "2-Hydroxy-2-methylpropanenitrile" EXACT [KEGG COMPOUND:]
synonym: "Acetone cyanhydrin" EXACT [KEGG COMPOUND:]
synonym: "Acetone cyanohydrin" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyisobutyronitrile" EXACT [KEGG COMPOUND:]
synonym: "alpha-Hydroxyisobutyronitrile" EXACT [KEGG COMPOUND:]
synonym: "2-Methyllactonitrile" EXACT [KEGG COMPOUND:]
synonym: "C4H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(O)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWFMGBPGAXYFAR-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:75-86-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02659 "KEGG COMPOUND"
is_a: CHEBI:23437

[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" EXACT [ChemIDplus:]
synonym: "alpha-hydroxybenzeneacetonitrile" EXACT [NIST Chemistry WebBook:]
synonym: "hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "mandelic acid nitrile" EXACT [NIST Chemistry WebBook:]
synonym: "mandelonitrile" EXACT [UniProt:]
synonym: "Mandelonitrile" EXACT [KEGG COMPOUND:]
synonym: "Benzaldehyde cyanohydrin" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNICRUQPODTGRU-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1684586 "Gmelin Registry Number"
xref: ChemIDplus:532-28-5 "CAS Registry Number"
xref: ChemIDplus:2207122 "Beilstein Registry Number"
xref: KEGG COMPOUND:532-28-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00561 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:532-28-5 "CAS Registry Number"
is_a: CHEBI:23437

[Term]
id: CHEBI:18115
name: 4-hydroxymandelonitrile
alt_id: CHEBI:1870
alt_id: CHEBI:12009
def: "A phenol that has formula C8H7NO2." []
synonym: "hydroxy(4-hydroxyphenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxymandelonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(C#N)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOOOPXDSCKBLFG-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00650 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16910
is_a: CHEBI:33853

[Term]
id: CHEBI:18450
name: (R)-mandelonitrile
def: "A mandelonitrile that has formula C8H7NO." []
synonym: "(R)-(+)-mandelonitrile" EXACT [ChEBI:]
synonym: "(+)-mandelonitrile" EXACT [ChEBI:]
synonym: "(2R)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "d-mandelonitrile" EXACT [ChEBI:]
synonym: "C8H7NO" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](C#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNICRUQPODTGRU-QMMMGPOBBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:3588636 "Beilstein Registry Number"
xref: Beilstein:3588637 "Beilstein Registry Number"
xref: Beilstein:2613369 "Beilstein Registry Number"
is_a: CHEBI:16910
relationship: is_enantiomer_of CHEBI:36941

[Term]
id: CHEBI:36941
name: (S)-mandelonitrile
alt_id: CHEBI:44103
alt_id: CHEBI:18491
alt_id: CHEBI:425
def: "A mandelonitrile that has formula C8H7NO." []
synonym: "(S)-MANDELIC ACID NITRILE" EXACT [MSDchem:]
synonym: "(S)-(-)-mandelonitrile" EXACT [ChEBI:]
synonym: "l-mandelonitrile" EXACT [ChEBI:]
synonym: "(2S)-hydroxy(phenyl)acetonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-mandelonitrile" EXACT [ChEBI:]
synonym: "(S)-Benzaldehyde cyanohydrin" EXACT [KEGG COMPOUND:]
synonym: "(S)-Mandelonitrile" EXACT [KEGG COMPOUND:]
synonym: "C8H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H](C#N)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNICRUQPODTGRU-MRVPVSSYBZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:MNN "MSDchem"
xref: Beilstein:3588634 "Beilstein Registry Number"
xref: Beilstein:3588635 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02615 "KEGG COMPOUND"
is_a: CHEBI:16910
relationship: is_enantiomer_of CHEBI:18450

[Term]
id: CHEBI:28638
name: Isobutyronitrile
alt_id: CHEBI:5991
alt_id: CHEBI:24882
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" EXACT [ChEBI:]
synonym: "2-(4-isobutylphenyl)propanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(4-Isobutylphenyl)propiononitrile" EXACT [ChemIDplus:]
synonym: "(+/-)-2-(4'-Isobutylphenyl)propionitrile" EXACT [KEGG COMPOUND:]
synonym: "C13H17N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)Cc1ccc(cc1)C(C)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H17N/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11H,8H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PKQKHWNHCKNYSW-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:58609-73-7 "CAS Registry Number"
xref: Beilstein:2443826 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04469 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAMZETBJZRERCQ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:635763 "Beilstein Registry Number"
xref: ChemIDplus:2134-48-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05714 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "C3H6N2" RELATED FORMULA [ChEBI:]
synonym: "C[C@H](N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAMZETBJZRERCQ-VKHMYHEABM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1719828 "Beilstein Registry Number"
is_a: CHEBI:27959
relationship: is_enantiomer_of CHEBI:50618

[Term]
id: CHEBI:50618
name: (R)-alpha-aminopropionitrile
def: "An alpha-aminopropionitrile that has formula C3H6N2." []
synonym: "D-alanine nitrile" EXACT [ChEBI:]
synonym: "(2R)-2-aminopropanenitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H6N2" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAMZETBJZRERCQ-GSVOUGTGBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:6114684 "Beilstein Registry Number"
is_a: CHEBI:27959
relationship: is_enantiomer_of CHEBI:50617

[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" EXACT [NIST Chemistry WebBook:]
synonym: "H2NCH2CH2CN" EXACT [NIST Chemistry WebBook:]
synonym: "beta-cyanoethylamine" EXACT [ChemIDplus:]
synonym: "BAPN" EXACT [ChemIDplus:]
synonym: "beta-aminoethyl cyanide" EXACT [EBI Industry Programme:]
synonym: "3-aminopropionitrile" EXACT [NIST Chemistry WebBook:]
synonym: "2-cyanoethylamine" EXACT [ChemIDplus:]
synonym: "beta-Aminopropionitrile" EXACT [KEGG COMPOUND:]
synonym: "3-Aminopropiononitrile" EXACT [KEGG COMPOUND:]
synonym: "C3H6N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2/c4-2-1-3-5/h1-2,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGSPXMVUFBBBMO-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:600476 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:151-18-8 "CAS Registry Number"
xref: ChemIDplus:1698848 "Beilstein Registry Number"
xref: ChemIDplus:151-18-8 "CAS Registry Number"
xref: KEGG COMPOUND:151-18-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05670 "KEGG COMPOUND"
is_a: CHEBI:22525

[Term]
id: CHEBI:28092
name: gamma-Glutamyl-beta-aminopropiononitrile
alt_id: CHEBI:24192
alt_id: CHEBI:10564
relationship: has_functional_parent CHEBI:27413

[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:]
xref: KEGG COMPOUND:C06060 "KEGG COMPOUND"
is_a: CHEBI:35352
is_a: CHEBI:2634

[Term]
id: CHEBI:45081
name: pentamidine
alt_id: CHEBI:45077
alt_id: CHEBI:103965
alt_id: CHEBI:7976
def: "A carboxamidine that has formula C19H24N4O2." []
synonym: "Pentamidine" EXACT [KEGG COMPOUND:]
synonym: "p,p'-(pentamethylenedioxy)dibenzamidine" EXACT [ChemIDplus:]
synonym: "1,5-bis(4-amidinophenoxy)pentane" EXACT [ChEBI:]
synonym: "4,4'-(pentamethylenedioxy)dibenzamidine" EXACT [ChemIDplus:]
synonym: "4,4'-[pentane-1,5-diylbis(oxy)]dibenzenecarboximidamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-(1,5-pentanediylbis(oxy))bis-benzenecarboximidamide" EXACT [ChemIDplus:]
synonym: "C19H24N4O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h20,22H,21,23H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDRYMKDFEDOLFX-JODGMDMNCA" EXACT InChIKey [ChEBI:]
xref: MSDchem:PNT "MSDchem"
xref: KEGG COMPOUND:100-33-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07420 "KEGG COMPOUND"
xref: ChemIDplus:100-33-4 "CAS Registry Number"
xref: ChemIDplus:3159790 "Beilstein Registry Number"
is_a: CHEBI:35359

[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([*])[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:35359

[Term]
id: CHEBI:35363
name: carbohydrazide
synonym: "carbohydrazides" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbohydrazides" RELATED [ChEBI:]
is_a: CHEBI:35362
is_a: CHEBI:35352

[Term]
id: CHEBI:6030
name: isoniazid
alt_id: CHEBI:104941
def: "A carbohydrazide that has formula C6H7N3O." []
synonym: "isonicotinic acid hydrazide" EXACT [NIST Chemistry WebBook:]
synonym: "isonicotinoylhydrazide" EXACT [IUPAC:]
synonym: "Isoniazid" EXACT [KEGG COMPOUND:]
synonym: "pyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "isonicotinohydrazide" EXACT [NIST Chemistry WebBook:]
synonym: "C6H7N3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNC(=O)c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QRXWMOHMRWLFEY-BGGKNDAXCZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:54-85-3 "CAS Registry Number"
xref: ChemIDplus:54-85-3 "CAS Registry Number"
xref: Gmelin:82804 "Gmelin Registry Number"
xref: Beilstein:119374 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07054 "KEGG COMPOUND"
xref: KEGG COMPOUND:54-85-3 "CAS Registry Number"
is_a: CHEBI:35363

[Term]
id: CHEBI:7207
name: N'-acetylisoniazid
synonym: "1-Acetyl-2-isonicotinoylhydrazine" EXACT [ChemIDplus:]
synonym: "N'-acetylpyridine-4-carbohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetylisoniazid" EXACT [KEGG COMPOUND:]
synonym: "N-Acetylisonicotinylhydrazide" EXACT [ChemIDplus:]
synonym: "(N)1-Acetylisoniazid" EXACT [KEGG COMPOUND:]
synonym: "Acetyl isoniazid" EXACT [ChemIDplus:]
synonym: "Acetylisoniazid" EXACT [ChEBI:]
synonym: "C8H9N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NNC(=O)c1ccncc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVBGNAKQQUWBQV-PZWAIHAUCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1078-38-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07585 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:6030

[Term]
id: CHEBI:2422
name: acetohydrazide
def: "A carbohydrazide that has formula C2H6N2O." []
synonym: "Acetic acid hydrazide" EXACT [ChemIDplus:]
synonym: "Monoacetylhydrazine" EXACT [ChemIDplus:]
synonym: "Acetylhydrazine" EXACT [KEGG COMPOUND:]
synonym: "acetohydrazide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monoacetyl hydrazine" EXACT [ChemIDplus:]
synonym: "Acethydrazide" EXACT [ChemIDplus:]
synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)NN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFLXLNCGODUUOT-JLSKMEETCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1068-57-1 "CAS Registry Number"
xref: KEGG COMPOUND:1068-57-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07447 "KEGG COMPOUND"
is_a: CHEBI:35363
relationship: is_tautomer_of CHEBI:48978

[Term]
id: CHEBI:37924
name: atazanavir
alt_id: CHEBI:288196
def: "A carbohydrazide that has formula C38H52N6O7." []
synonym: "ATZ" EXACT [ChemIDplus:]
synonym: "atazanavirum" EXACT 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 [KEGG DRUG:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h40-43H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXRYRYVKAWYZBR-NASIUOTHDQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:198904-31-3 "CAS Registry Number"
xref: KEGG DRUG:D07471 "KEGG DRUG"
xref: DrugBank:DB01072 "DrugBank"
relationship: has_role CHEBI:36044
is_a: CHEBI:35363
relationship: has_role CHEBI:35660

[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" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC38H52N6O7.O4S.2H/h40-43H;;;/q;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQSGVVGOPRWTKI-OYRMFEMNDP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:229975-97-7 "CAS Registry Number"
xref: KEGG DRUG:D01276 "KEGG DRUG"
xref: DrugBank:DB01072 "DrugBank"
relationship: has_part CHEBI:37924
is_a: CHEBI:51337

[Term]
id: CHEBI:38455
name: bisacylhydrazine insecticide
synonym: "diacylhydrazine insecticides" EXACT [ChEBI:]
synonym: "bisacylhydrazine insecticides" EXACT [ChEBI:]
is_a: CHEBI:35363
relationship: has_role CHEBI:38456

[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:111002
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" EXACT [NIST Chemistry WebBook:]
synonym: "Leukeran" EXACT [NIST Chemistry WebBook:]
synonym: "4-(p-bis(beta-chloroethyl)aminophenyl)butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Ambochlorin" EXACT [NIST Chemistry WebBook:]
synonym: "gamma-[p-di(2-chloroethyl)aminophenyl]butyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorambucil" EXACT [KEGG DRUG:]
synonym: "chloraminophen" EXACT [ChemIDplus:]
synonym: "phenylbutyric acid nitrogen mustard" EXACT [ChemIDplus:]
synonym: "N,N-di-2-chloroethyl-gamma-p-aminophenylbutyric acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHLORAMBUCIL" EXACT [MSDchem:]
synonym: "C14H19Cl2NO2" RELATED FORMULA [KEGG DRUG:]
synonym: "OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCKYGMPEJWAADB-GPQMBLKYCN" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00266 "KEGG DRUG"
xref: ChemIDplus:305-03-3 "CAS Registry Number"
xref: Beilstein:999011 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:305-03-3 "CAS Registry Number"
xref: MSDchem:CBL "MSDchem"
relationship: has_role CHEBI:22333
is_a: CHEBI:37598
is_a: CHEBI:36683

[Term]
id: CHEBI:8163
name: phosphoramide mustard
alt_id: CHEBI:111818
def: "A phosphorodiamide that has formula C4H11Cl2N2O2P." []
synonym: "N,N-bis(2-chloroethyl)phosphorodiamidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorodiamidic mustard" EXACT [ChemIDplus:]
synonym: "Friedman acid" EXACT [ChemIDplus:]
synonym: "phosphamide mustard" EXACT [ChemIDplus:]
synonym: "Phosphoramide mustard" EXACT [KEGG COMPOUND:]
synonym: "C4H11Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NP(O)(=O)N(CCCl)CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/f/h9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJXQSIKBGKVNRT-HDAMEQSMCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10159-53-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07647 "KEGG COMPOUND"
xref: KEGG COMPOUND:10159-53-2 "CAS Registry Number"
is_a: CHEBI:37598
is_a: CHEBI:35467

[Term]
id: CHEBI:28925
name: mechlorethamine
alt_id: CHEBI:25557
alt_id: CHEBI:101470
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" EXACT [NIST Chemistry WebBook:]
synonym: "nitrogen mustard" RELATED [ChemIDplus:]
synonym: "N-methyl-bis(beta-chloroethyl)amine" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dichloro-N-methyldiethylamine" EXACT [ChemIDplus:]
synonym: "methylbis(beta-chloroethyl)amine" EXACT [NIST Chemistry WebBook:]
synonym: "beta,beta'-dichlorodiethyl-N-methylamine" EXACT [NIST Chemistry WebBook:]
synonym: "methylbis(2-chloroethyl)amine" EXACT [ChemIDplus:]
synonym: "N-methyl-bis(2-chloroethyl)amine" EXACT [ChemIDplus:]
synonym: "chlormethine" EXACT [ChemIDplus:]
synonym: "bis(2-chloroethyl)methylamine" EXACT [NIST Chemistry WebBook:]
synonym: "Mechlorethamine" EXACT [KEGG COMPOUND:]
synonym: "C5H11Cl2N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(CCCl)CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAWPXGHAZFHHAD-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51-75-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:51-75-2 "CAS Registry Number"
xref: KEGG COMPOUND:51-75-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07115 "KEGG COMPOUND"
is_a: CHEBI:37598
is_a: CHEBI:36683
relationship: has_role CHEBI:22333

[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" EXACT [KEGG COMPOUND:]
synonym: "4-(N,N-di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene" EXACT [ChemIDplus:]
synonym: "2'-carboxy-2-methylphenylazo nitrogen mustard" EXACT [ChemIDplus:]
synonym: "CB 1414" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "2-(4-bis(2-chloroethyl)amino-2-methyl)phenylazobenzoic acid" EXACT [ChemIDplus:]
synonym: "4'-(di-2''-chloroethylamino)-2'-methylazobenzene-2-carboxylic acid" EXACT [ChemIDplus:]
synonym: "C18H19Cl2N3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(ccc1\\N=N\\c1ccccc1C(O)=O)N(CCCl)CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRQFCUCILBFUNR-CCXRKJLADE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14626 "KEGG COMPOUND"
xref: ChemIDplus:4213-40-5 "CAS Registry Number"
xref: KEGG COMPOUND:4213-40-5 "CAS Registry Number"
is_a: CHEBI:37598

[Term]
id: CHEBI:4027
name: cyclophosphamide
alt_id: CHEBI:108417
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" EXACT [IUPAC:]
synonym: "2-[Bis(2-chloroethylamino)]-tetrahydro-2H-1,3,2-oxazaphosphorine-2-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "(+-)-Cyclophosphamide" EXACT [ChemIDplus:]
synonym: "(RS)-Cyclophosphamide" EXACT [ChemIDplus:]
synonym: "Cyclophosphamide anhydrous" EXACT [KEGG COMPOUND:]
synonym: "Bis(2-chloroethyl)phosphoramide cyclic propanolamide ester" EXACT [ChemIDplus:]
synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCN(CCCl)P1(=O)NCCCO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMSMOCZEIVJLDB-KZFATGLACB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:50-18-0 "CAS Registry Number"
xref: DrugBank:DB00531 "DrugBank"
xref: KEGG COMPOUND:50-18-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07888 "KEGG COMPOUND"
xref: ChemIDplus:50-18-0 "CAS Registry Number"
xref: Beilstein:11744 "Beilstein Registry Number"
is_a: CHEBI:35467
is_a: CHEBI:37598
relationship: has_role CHEBI:50903
relationship: has_role CHEBI:22333
relationship: has_role CHEBI:35705
relationship: has_role CHEBI:35610

[Term]
id: CHEBI:37599
name: bis(2-chloroethyl)amine
alt_id: CHEBI:181463
def: "A nitrogen mustard that has formula C4H9Cl2N." []
synonym: "2-chloro-N-(2-chloroethyl)ethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(2-chloroethyl)amine" EXACT [IUPAC:]
synonym: "NH-Lost" EXACT [ChemIDplus:]
synonym: "nornitrogen mustard" EXACT [ChemIDplus:]
synonym: "2,2'-dichlorodiethylamine" EXACT [ChemIDplus:]
synonym: "bis(chloroethyl)amine" EXACT [ChemIDplus:]
synonym: "C4H9Cl2N" RELATED FORMULA [ChEBI:]
synonym: "ClCCNCCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:605316 "Beilstein Registry Number"
xref: ChemIDplus:334-22-5 "CAS Registry Number"
xref: Gmelin:464204 "Gmelin Registry Number"
is_a: CHEBI:37598

[Term]
id: CHEBI:55369
name: ifosfamides
def: "Compounds containing an ifosfamide skeleton." []
synonym: "isosfamides" EXACT [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" EXACT [ChemIDplus:]
synonym: "Iphosphamide" EXACT [DrugBank:]
synonym: "N,3-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "isosfamide" EXACT [ChEBI:]
synonym: "ifosfamida" EXACT INN [ChemIDplus:]
synonym: "ifosfamidum" EXACT INN [ChemIDplus:]
synonym: "ifosfamide" RELATED INN [ChemIDplus:]
synonym: "Isofosfamide" EXACT [DrugBank:]
synonym: "3-(2-chloroethyl)-2-((2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide" EXACT [ChemIDplus:]
synonym: "C7H15Cl2N2O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClCCNP1(=O)OCCCN1CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOMGKSMUEGBAAB-KZFATGLACG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3778-73-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07047 "KEGG COMPOUND"
xref: KEGG DRUG:D00343 "KEGG DRUG"
xref: KEGG COMPOUND:3778-73-2 "CAS Registry Number"
xref: Beilstein:611835 "Beilstein Registry Number"
xref: DrugBank:DB01181 "DrugBank"
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: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:]
relationship: has_functional_parent CHEBI:28024
is_a: CHEBI:35352

[Term]
id: CHEBI:36832
name: cyanate ester
def: "Esters of cyanic acid, HOC#N." []
synonym: "cyanate esters" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "Phenylcyanat" EXACT [ChEBI:]
synonym: "PhOCN" EXACT [ChEBI:]
synonym: "phenyl cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H5NO" RELATED FORMULA [ChEBI:]
synonym: "N#COc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWHFDTWZHFRTAB-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:602121 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1122-85-6 "CAS Registry Number"
xref: ChemIDplus:1122-85-6 "CAS Registry Number"
xref: Beilstein:507925 "Beilstein Registry Number"
is_a: CHEBI:36832

[Term]
id: CHEBI:38907
name: methyl cyanate
def: "A cyanate ester that has formula C2H3NO." []
synonym: "methylcyanate" EXACT [NIST Chemistry WebBook:]
synonym: "MeOCN" EXACT [IUPAC:]
synonym: "Methylcyanat" EXACT [ChEBI:]
synonym: "methyl cyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
synonym: "COC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NO/c1-4-2-3/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYQQWQJCEUMXQZ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1768-34-9 "CAS Registry Number"
xref: ChemIDplus:1768-34-9 "CAS Registry Number"
xref: Beilstein:1900736 "Beilstein Registry Number"
xref: Gmelin:2431261 "Gmelin Registry Number"
is_a: CHEBI:36832

[Term]
id: CHEBI:39365
name: organonitrogen pesticide
relationship: has_role CHEBI:25944
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:39349
name: 4,6-dinitro-o-cresol
alt_id: CHEBI:278297
def: "A dinitrophenol acaricide that has formula C7H6N2O5." []
synonym: "2-methyl-4,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "DNOC" EXACT [ChemIDplus:]
synonym: "6-methyl-2,4-dinitrophenol" EXACT [NIST Chemistry WebBook:]
synonym: "4,6-dinitro-o-cresol" EXACT [NIST Chemistry WebBook:]
synonym: "3,5-dinitro-2-hydroxytoluene" EXACT [ChemIDplus:]
synonym: "Antinonnin" EXACT [NIST Chemistry WebBook:]
synonym: "C7H6N2O5" RELATED FORMULA [ChEBI:]
synonym: "Cc1cc(cc(c1O)N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZXVONLUNISGICL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2054389 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:534-52-1 "CAS Registry Number"
xref: ChemIDplus:534-52-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28054
relationship: has_functional_parent CHEBI:42017
is_a: CHEBI:39363
relationship: has_role CHEBI:39415
relationship: has_role CHEBI:24127
relationship: has_role CHEBI:24527

[Term]
id: CHEBI:39366
name: organonitrogen acaricide
relationship: has_role CHEBI:22153
is_a: CHEBI:39365

[Term]
id: CHEBI:46984
name: benzimidazolamine pesticide
synonym: "aminobenzimidazole pesticide" EXACT [ChEBI:]
synonym: "benzimidazolamine pesticides" EXACT [ChEBI:]
is_a: CHEBI:39365

[Term]
id: CHEBI:46686
name: azaalkane
synonym: "azaalkanes" EXACT [ChEBI:]
is_a: CHEBI:35352

[Term]
id: CHEBI:46687
name: diazaalkane
synonym: "diazaalkanes" EXACT [ChEBI:]
is_a: CHEBI:46686

[Term]
id: CHEBI:182290
name: N,N'-diethylethylenediamine
alt_id: CHEBI:48239
synonym: "CCNCCNCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJKRXEBLWJVYJD-UHFFFAOYAI" EXACT 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:29813
name: fulminic acid
alt_id: CHEBI:407999
def: "A nitrile oxide that has formula CHNO." []
synonym: "Knallsaeure" EXACT [ChEBI:]
synonym: "hydrido(nitrosyl-kappaN)carbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen cyanide N-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "(methylidyneammoniumyl)oxidanide" EXACT [IUPAC:]
synonym: "[CH(NO)]" EXACT [IUPAC:]
synonym: "[C(H)NO]" EXACT [IUPAC:]
synonym: "H-C#NO" EXACT [IUPAC:]
synonym: "methylidyne(oxo)-lambda(5)-azane" EXACT [IUPAC:]
synonym: "formonitrile oxide" EXACT IUPAC_NAME [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" EXACT [IUPAC:]
synonym: "CHNO" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O=N#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c1-2-3/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UXKUODQYLDZXDL-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:51060-05-0 "CAS Registry Number"
xref: Gmelin:772 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:506-85-4 "CAS Registry Number"
xref: Beilstein:1071209 "Beilstein Registry Number"
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29811
is_a: CHEBI:47838

[Term]
id: CHEBI:47839
name: nitrile sulfide
is_a: CHEBI:35283

[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" EXACT [ChEBI:]
synonym: "[CH(NS)]" EXACT [IUPAC:]
synonym: "HCNS" EXACT [IUPAC:]
synonym: "(methylidyneammoniumyl)sulfanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNS" RELATED FORMULA [ChEBI:]
synonym: "S=N#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNS/c1-2-3/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJGUCJCRKUJYAI-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:100534 "Gmelin Registry Number"
xref: Beilstein:1900523 "Beilstein Registry Number"
is_a: CHEBI:47839
relationship: is_conjugate_acid_of CHEBI:29447
relationship: is_tautomer_of CHEBI:29427
is_a: CHEBI:33405

[Term]
id: CHEBI:47840
name: nitrile selenide
is_a: CHEBI:35283

[Term]
id: CHEBI:29777
name: (methylidyneammoniumyl)selanide
def: "A nitrile selenide that has formula CHNSe." []
synonym: "methylidyneazane selenide" EXACT [ChEBI:]
synonym: "HCNSe" EXACT [IUPAC:]
synonym: "[CH(NSe)]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNSe/c1-2-3/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAEXGKUESVJYCL-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:7985835 "Beilstein Registry Number"
is_a: CHEBI:47840
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:29776
relationship: is_conjugate_acid_of CHEBI:29446

[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" EXACT [IUPAC:]
synonym: "ylure de nitrile" EXACT [IUPAC:]
synonym: "nitrile ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluros de nitrilo" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9N/c1-4-6-5(2)3/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YHWYJHZOWRJJDD-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:47846

[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" EXACT [ChemIDplus:]
synonym: "isourea" RELATED [ChemIDplus:]
synonym: "Isoharnstoff" EXACT [ChEBI:]
synonym: "H2N-C(=NH)-OH" EXACT [IUPAC:]
synonym: "carbamimidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonamidimidic acid" EXACT [IUPAC:]
synonym: "HO-C(=NH)-NH2" EXACT [IUPAC:]
synonym: "carbamimic acid" EXACT [ChemIDplus:]
synonym: "H2N-C(OH)=NH" EXACT [IUPAC:]
synonym: "CH4N2O" RELATED FORMULA [ChEBI:]
synonym: "NC(O)=N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)/f/h2,4H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSQUKJJJFZCRTK-VAGMHOQLCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4744-36-9 "CAS Registry Number"
xref: Beilstein:773698 "Beilstein Registry Number"
is_a: CHEBI:48379
relationship: is_tautomer_of CHEBI:16199

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/f/h5H/b4-2-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFLXLNCGODUUOT-OTVOHPMSDL" EXACT InChIKey [ChEBI:]
relationship: is_tautomer_of CHEBI:2422
is_a: CHEBI:49027

[Term]
id: CHEBI:48054
name: acetohydrazonoyl group
synonym: "ethanehydrazonoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5N2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48978
is_a: CHEBI:24433

[Term]
id: CHEBI:26955
name: thiocyanates
def: "Salts and esters of thiocyanic acid, HSC#N." []
synonym: "thiocyanates" EXACT IUPAC_NAME [IUPAC:]
relationship: has_functional_parent CHEBI:29200
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" EXACT [NIST Chemistry WebBook:]
synonym: "Thiocyanic acid benzyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Solvat 14" EXACT [ChemIDplus:]
synonym: "Thiocyanic acid, phenylmethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "Tropeolin" EXACT [ChemIDplus:]
synonym: "benzyl thiocyanate" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyl thiocyanate" EXACT [UniProt:]
synonym: "Benzyl thiocyanate" EXACT [KEGG COMPOUND:]
synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#CSCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABNDFSOIUFLJAH-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3012-37-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:3012-37-1 "CAS Registry Number"
xref: Beilstein:1859726 "Beilstein Registry Number"
xref: KEGG COMPOUND:3012-37-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02660 "KEGG COMPOUND"
is_a: CHEBI:26955

[Term]
id: CHEBI:53051
name: 2,4-dinitro-1-thiocyanobenzene
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" EXACT [ChemIDplus:]
synonym: "2,4-Dinitro-rhodanbenzol" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrothiocyanatebenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrothiocyanatobenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitro-1-thiocyanobenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrophenyl thiocyanate" EXACT [ChemIDplus:]
synonym: "DNTB" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrophenylthiocyanate" EXACT [ChemIDplus:]
synonym: "C7H3N3O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(SC#N)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQDQRCRASHAZBA-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8466279 "PubMed citation"
xref: Beilstein:1983292 "Beilstein Registry Number"
xref: ChemIDplus:1594-56-5 "CAS Registry Number"
xref: CiteXplore:58832 "PubMed citation"
is_a: CHEBI:26955
is_a: CHEBI:35716

[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" EXACT [ChEBI:]
synonym: "Cyaninfarbstoff" EXACT [ChEBI:]
is_a: CHEBI:35352
relationship: has_role CHEBI:37958

[Term]
id: CHEBI:52193
name: NIR-820 dye
def: "A cyanine dye that has formula C40H47ClN2O10S2." []
synonym: "NIR820" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/fC40H46ClN2O10S2.H/h44,46H;/q-1;+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJEIDWZAADEXGG-OCPRNVPLCZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h32,34,36H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUMZIUDGEWDTIL-XWLHXWAMCG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h34,36,39H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VRQVBVFJEIJSIE-QWNBBRONCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37960
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:53091
name: carbodiimide
synonym: "[*]N=C=N[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:35352

[Term]
id: CHEBI:53090
name: 1,3-dicyclohexylcarbodiimide
alt_id: CHEBI:372538
def: "A carbodiimide compound having a cyclohexyl substituent on both nitrogen atoms." []
synonym: "1,3-Dicyclohexylcarbodiimide" EXACT [ChemIDplus:]
synonym: "N,N'-Methanetetraylbiscyclohexaamine" EXACT [ChemIDplus:]
synonym: "Dicyclohexylcarbodiimide" EXACT [ChemIDplus:]
synonym: "DCCD" EXACT [ChemIDplus:]
synonym: "N,N'-Dicyclohexylcarbodiimide" EXACT [ChemIDplus:]
synonym: "Bis(cyclohexyl)carbodiimide" EXACT [ChemIDplus:]
synonym: "DCC" EXACT [ChemIDplus:]
synonym: "dicyclohexylmethanediimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Carbodicyclohexylimide" EXACT [NIST Chemistry WebBook:]
synonym: "DCCI" EXACT [ChemIDplus:]
synonym: "C13H22N2" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(CC1)N=C=NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOSSAOTZNIDXMA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12176098 "PubMed citation"
xref: ChemIDplus:538-75-0 "CAS Registry Number"
xref: Gmelin:51651 "Gmelin Registry Number"
xref: Beilstein:610662 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:538-75-0 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Diisopropylcarbodiimide" EXACT [ChemIDplus:]
synonym: "N,N'-Diisopropylcarbodiimide" EXACT [ChemIDplus:]
synonym: "DIC" EXACT [ChEBI:]
synonym: "N,N'-Methanetetraylbis-2-propanamine" EXACT [ChemIDplus:]
synonym: "N,N'-Methanetetraylbis(1-methylethylamine)" EXACT [ChemIDplus:]
synonym: "diisopropylmethanediimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Diisopropylcarbodiimide" EXACT [ChemIDplus:]
synonym: "C7H14N2" RELATED FORMULA [ChEBI:]
synonym: "CC(C)N=C=NC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDNKZNFMNDZQMI-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:878281 "Beilstein Registry Number"
xref: CiteXplore:12176098 "PubMed citation"
xref: Gmelin:101400 "Gmelin Registry Number"
xref: ChemIDplus:693-13-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:693-13-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "bis(4-methylphenyl)methanediimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Di-p-tolylcarbodiimide" EXACT [ChemIDplus:]
synonym: "C15H14N2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)N=C=Nc1ccc(C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOSWPVRACYJBSJ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: CiteXplore:12176098 "PubMed citation"
xref: ChemIDplus:726-42-1 "CAS Registry Number"
xref: Beilstein:1965360 "Beilstein Registry Number"
xref: Gmelin:103428 "Gmelin Registry Number"
is_a: CHEBI:53091

[Term]
id: CHEBI:53212
name: isocyanate
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" EXACT [ChEBI:]
is_a: CHEBI:35352
is_a: CHEBI:36963
relationship: has_functional_parent CHEBI:29202

[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" EXACT [ChEBI:]
xref: CiteXplore:17042142 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "Hylene W" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenedi(cyclohexyl isocyanate)" EXACT [NIST Chemistry WebBook:]
synonym: "Dicyclohexylmethane-4,4'-di-isocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "Methylene bis-(4-cyclohexylisocyanate)" EXACT [ChemIDplus:]
synonym: "Hydrogenated MDI" EXACT [ChemIDplus:]
synonym: "Bis(4-isocyanatocyclohexyl)methane" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-Diisocyanatodicyclohexylmethane" EXACT [ChemIDplus:]
synonym: "1,1'-methylenebis(4-isocyanatocyclohexane)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMDI" RELATED [ChEBI:]
synonym: "Methylene bis(4-cyclohexylisocyanate)" EXACT [ChemIDplus:]
synonym: "C15H22N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KORSJDCBLAPZEQ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8960156 "PubMed citation"
xref: Beilstein:2217800 "Beilstein Registry Number"
xref: CiteXplore:1447476 "PubMed citation"
xref: CiteXplore:6821040 "PubMed citation"
xref: ChemIDplus:5124-30-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:5124-30-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenediphenylene diisocyanate" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenediphenylene isocyanate" EXACT [ChemIDplus:]
synonym: "Bis(4-isocyanatophenyl)methane" EXACT [ChemIDplus:]
synonym: "Bis(para-isocyanatophenyl)methane" EXACT [ChemIDplus:]
synonym: "Methylbisphenyl isocyanate" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenebis(phenyl isocyanate)" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenediphenyl isocyanate" EXACT [ChemIDplus:]
synonym: "4-4'-Diisocyanate de diphenylmethane" EXACT [ChemIDplus:]
synonym: "Diphenylmethan-4,4'-diisocyanat" EXACT [ChemIDplus:]
synonym: "Diphenylmethane diisocyanate" EXACT [ChemIDplus:]
synonym: "Methylenebis(4-phenyl isocyanate)" EXACT [ChemIDplus:]
synonym: "Methylenedi-p-phenylene diisocyanate" EXACT [ChemIDplus:]
synonym: "para,para'-Diphenylmethane diisocyanate" EXACT [ChemIDplus:]
synonym: "1,1'-methylenebis(4-isocyanatobenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(p-isocyanatophenyl)methane" EXACT [ChemIDplus:]
synonym: "Diphenyl methane diisocyanate" EXACT [ChemIDplus:]
synonym: "Diphenylmethyl diisocyanate" EXACT [ChemIDplus:]
synonym: "Methylenebis(4-phenylene isocyanate)" EXACT [ChemIDplus:]
synonym: "Methylenebis(p-phenyl isocyanate)" EXACT [ChemIDplus:]
synonym: "1,1'-Methylenebis(4-isocyanatobenzene)" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenedi(phenyl isocyanate)" EXACT [ChemIDplus:]
synonym: "Methylenebis(4-isocyanatobenzene)" EXACT [ChemIDplus:]
synonym: "Methylenebis(para-phenyl isocyanate)" EXACT [ChemIDplus:]
synonym: "Methylenebis(para-phenylene isocyanate)" EXACT [ChemIDplus:]
synonym: "Methylenedi-para-phenylene diisocyanate" EXACT [ChemIDplus:]
synonym: "p,p'-Diphenylmethane diisocyanate" EXACT [ChemIDplus:]
synonym: "Methylenebis(p-phenylene isocyanate)" EXACT [ChemIDplus:]
synonym: "para,para'-Methylenebis(phenyl isocyanate)" EXACT [ChemIDplus:]
synonym: "MDR" EXACT [ChemIDplus:]
synonym: "p,p'-Methylenebis(phenyl isocyanate)" EXACT [ChemIDplus:]
synonym: "Diphenylmethane-4,4'-diisocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-Diisocyanatodiphenylmethane" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenedi-p-phenylene diisocyanate" EXACT [ChemIDplus:]
synonym: "4,4'-Methylenediphenyl diisocyanate" EXACT [ChemIDplus:]
synonym: "Bis(1,4-isocyanatophenyl)methane" EXACT [ChemIDplus:]
synonym: "MDI" EXACT [ChemIDplus:]
synonym: "Methylene bisphenyl isocyanate" EXACT [ChemIDplus:]
synonym: "Methylene di-p-phenylene isocyanate" EXACT [ChemIDplus:]
synonym: "C15H10N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPMLOUAZCHDJJD-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:166464 "Gmelin Registry Number"
xref: Beilstein:797662 "Beilstein Registry Number"
xref: CiteXplore:8960156 "PubMed citation"
xref: CiteXplore:6296214 "PubMed citation"
xref: ChemIDplus:101-68-8 "CAS Registry Number"
xref: CiteXplore:1447476 "PubMed citation"
xref: CiteXplore:17042142 "PubMed citation"
xref: NIST Chemistry WebBook:101-68-8 "CAS Registry Number"
xref: CiteXplore:6821040 "PubMed citation"
xref: CiteXplore:8711735 "PubMed citation"
xref: CiteXplore:17336832 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "Isophorone diisocyanate" EXACT [ChemIDplus:]
synonym: "5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isophorone diamine diisocyanate" EXACT [ChemIDplus:]
synonym: "3-Isocyanatomethyl-3,5,5-trimethylcyclohexylisocyanate" EXACT [ChemIDplus:]
synonym: "IPDI" EXACT [ChemIDplus:]
synonym: "C12H18N2O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIMLQBUJDJZYEJ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4098-71-9 "CAS Registry Number"
xref: CiteXplore:1447476 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "Diisocyanatotoluene" EXACT [ChemIDplus:]
synonym: "Methyl-meta-phenylene diisocyanate" EXACT [ChemIDplus:]
synonym: "Methylphenylene isocyanate" EXACT [ChemIDplus:]
synonym: "toluene diisocyaante" EXACT [ChEBI:]
synonym: "Tolylene isocyanate" EXACT [ChemIDplus:]
synonym: "TDI" RELATED [ChemIDplus:]
synonym: "Methyl-m-phenylene isocyanate" EXACT [ChemIDplus:]
synonym: "TDI 80-20" EXACT [ChemIDplus:]
synonym: "1,3-Diisocyanatomethylbenzene" EXACT [ChEBI:]
synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:]
xref: CiteXplore:210646 "PubMed citation"
xref: ChemIDplus:26471-62-5 "CAS Registry Number"
xref: CiteXplore:17042142 "PubMed citation"
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: "2,4-Tolylene diisocyanate" EXACT [ChemIDplus:]
synonym: "Tolylene-2,4-diisocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-Diisocyanatotoluene" EXACT [ChemIDplus:]
synonym: "2,4-TDI" EXACT [ChemIDplus:]
synonym: "4-Methyl-m-phenylene diisocyanate" EXACT [ChemIDplus:]
synonym: "Toluylene-2,4-diisocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "Isocyanic acid, 4-methyl-m-phenylene ester" EXACT [ChemIDplus:]
synonym: "TDI" RELATED [ChEBI:]
synonym: "2,4-Toluene diisocyanate" EXACT [ChemIDplus:]
synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1N=C=O)N=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVKJHBMWWAPEIU-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:584-84-9 "CAS Registry Number"
xref: CiteXplore:19647056 "PubMed citation"
xref: CiteXplore:9811173 "PubMed citation"
xref: CiteXplore:6296214 "PubMed citation"
xref: Beilstein:744602 "Beilstein Registry Number"
xref: CiteXplore:17042142 "PubMed citation"
xref: ChemIDplus:584-84-9 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Isocyanic acid, 2-methyl-meta-phenylene ester" EXACT [ChemIDplus:]
synonym: "2,6-Toluene diisocyanate" EXACT [ChemIDplus:]
synonym: "2,6-Diisocyanatotoluene" EXACT [ChemIDplus:]
synonym: "meta-Tolylene diisocyanate" EXACT [ChemIDplus:]
synonym: "2-Methyl-meta-phenylene isocyanate" EXACT [ChemIDplus:]
synonym: "TDI" RELATED [ChEBI:]
synonym: "m-Tolylene diisocyanate" EXACT [ChemIDplus:]
synonym: "2,6-TDI" EXACT [ChEBI:]
synonym: "1,3-diisocyanato-2-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H6N2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(cccc1N=C=O)N=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUELTTOHQODFPA-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91-08-7 "CAS Registry Number"
xref: CiteXplore:9811173 "PubMed citation"
xref: CiteXplore:6296214 "PubMed citation"
xref: CiteXplore:17042142 "PubMed citation"
xref: CiteXplore:7503403 "PubMed citation"
xref: Beilstein:2211546 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Hexane 1,6-diisocyanate" EXACT [ChemIDplus:]
synonym: "1,6-Hexanediol diisocyanate" EXACT [ChemIDplus:]
synonym: "1,6-Hexamethylene diisocyanate" EXACT [ChemIDplus:]
synonym: "1,6-Diisocyanatohexane" EXACT [ChemIDplus:]
synonym: "1,6-Hexylene diisocyanate" EXACT [ChemIDplus:]
synonym: "Hexamethylene-1,6-diisocyanate" EXACT [ChemIDplus:]
synonym: "1,6-diisocyanatohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexamethylene diisocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "HMDI" RELATED [NIST Chemistry WebBook:]
synonym: "C8H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "O=C=NCCCCCCN=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RRAMGCGOFNQTLD-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:50636 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:822-06-0 "CAS Registry Number"
xref: ChemIDplus:822-06-0 "CAS Registry Number"
xref: CiteXplore:6296214 "PubMed citation"
xref: CiteXplore:17042142 "PubMed citation"
xref: Beilstein:956709 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "p-Methylphenyl isocyanate" EXACT [ChemIDplus:]
synonym: "p-Toluene isocyanate" EXACT [ChemIDplus:]
synonym: "p-tolylmonoisocyanate" EXACT [ChEBI:]
synonym: "4-Isocyanatotoluene" EXACT [ChemIDplus:]
synonym: "4-Tolyl isocyanate" EXACT [ChemIDplus:]
synonym: "1-Isocyanato-4-methylbenzene" EXACT [ChemIDplus:]
synonym: "p-Tolyl isocyanate" EXACT [ChemIDplus:]
synonym: "para-tolyl monoisocyanate" EXACT [ChEBI:]
synonym: "4-Methylphenyl isocyanate" EXACT [ChemIDplus:]
synonym: "1-isocyanato-4-methylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-TMI" EXACT [ChEBI:]
synonym: "TMI" EXACT [ChEBI:]
synonym: "C8H7NO" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)N=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGYGFNQQGAQEON-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:622-58-2 "CAS Registry Number"
xref: CiteXplore:3810654 "PubMed citation"
xref: CiteXplore:211841 "PubMed citation"
xref: CiteXplore:6296214 "PubMed citation"
xref: CiteXplore:4037253 "PubMed citation"
xref: ChemIDplus:622-58-2 "CAS Registry Number"
xref: Beilstein:471494 "Beilstein Registry Number"
xref: CiteXplore:6821040 "PubMed citation"
xref: CiteXplore:2979745 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "Carbanil" EXACT [ChemIDplus:]
synonym: "Phenylcarbimide" EXACT [ChemIDplus:]
synonym: "Phenyl carbonimide" EXACT [ChemIDplus:]
synonym: "isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenyl isocyanate" EXACT [ChEBI:]
synonym: "C7H5NO" RELATED FORMULA [ChEBI:]
synonym: "O=C=Nc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DGTNSSLYPYDJGL-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:471391 "Beilstein Registry Number"
xref: CiteXplore:8960156 "PubMed citation"
xref: CiteXplore:6296214 "PubMed citation"
xref: NIST Chemistry WebBook:103-71-9 "CAS Registry Number"
xref: CiteXplore:6821040 "PubMed citation"
xref: ChemIDplus:103-71-9 "CAS Registry Number"
xref: CiteXplore:2979745 "PubMed citation"
is_a: CHEBI:53212

[Term]
id: CHEBI:55312
name: diphenylmethane monoisocyanate
def: "The 4-isocyanato derivative of diphenylmethane." []
synonym: "IDM" EXACT [ChEBI:]
synonym: "1-benzyl-4-isocyanatobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "MMI" EXACT [ChEBI:]
synonym: "4-isocyanato-4'-diphenylmethane" EXACT [ChEBI:]
synonym: "4-isocyanatodiphenylmethane" EXACT [ChEBI:]
synonym: "alpha-Phenyl-p-tolyl isocyanate" EXACT [ChemIDplus:]
synonym: "Isocyanic acid, alpha-phenyl-p-tolyl ester" EXACT [ChemIDplus:]
synonym: "C14H11NO" RELATED FORMULA [ChEBI:]
synonym: "O=C=Nc1ccc(Cc2ccccc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGAYZDNGCFSGLT-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3810654 "PubMed citation"
xref: CiteXplore:6296214 "PubMed citation"
xref: Beilstein:2938232 "Beilstein Registry Number"
xref: ChemIDplus:1823-37-6 "CAS Registry Number"
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: "CHI" EXACT [ChEBI:]
synonym: "isocyanato-cyclohexane" EXACT [ChEBI:]
synonym: "Cyclohexylisocyanate" EXACT [ChemIDplus:]
synonym: "isocyanatocyclohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11NO" RELATED FORMULA [ChEBI:]
synonym: "O=C=NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQWGXHWJMSMDJJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:50386 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:3173-53-3 "CAS Registry Number"
xref: CiteXplore:6296214 "PubMed citation"
xref: ChemIDplus:3173-53-3 "CAS Registry Number"
xref: CiteXplore:6821040 "PubMed citation"
xref: Beilstein:507983 "Beilstein Registry Number"
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: "hexylmonoisocyanate" EXACT [ChEBI:]
synonym: "1-isocyanatohexane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexyl monoisocyanate" EXACT [ChEBI:]
synonym: "HMI" EXACT [ChEBI:]
synonym: "1-Hexyl isocyanate" EXACT [ChemIDplus:]
synonym: "C7H13NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCN=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H13NO/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANJPRQPHZGHVQB-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3810654 "PubMed citation"
xref: ChemIDplus:2525-62-4 "CAS Registry Number"
xref: Beilstein:1751836 "Beilstein Registry Number"
xref: Gmelin:200966 "Gmelin Registry Number"
xref: CiteXplore:6821040 "PubMed citation"
is_a: CHEBI:53212
relationship: has_role CHEBI:50846

[Term]
id: CHEBI:59059
name: methyl isocyanate
def: "Methane modified by a single isocyanato substituent." []
synonym: "Methyl isocyanide" EXACT [ChemIDplus:]
synonym: "Methylcarbylamine" EXACT [ChemIDplus:]
synonym: "isocyanatomethane" RELATED [ChEBI:]
synonym: "Methyl carbonimide" EXACT [ChemIDplus:]
synonym: "isocyanatomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "MIC" EXACT [NIST Chemistry WebBook:]
synonym: "Isocyanate de methyle" EXACT [ChemIDplus:]
synonym: "Iso-cyanatomethane" EXACT [ChemIDplus:]
synonym: "C2H3NO" RELATED FORMULA [ChEBI:]
synonym: "CN=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NO/c1-3-2-4/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAMGRBXTJNITHG-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:605318 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:624-83-9 "CAS Registry Number"
xref: CiteXplore:3622432 "PubMed citation"
xref: CiteXplore:19494520 "PubMed citation"
xref: ChemIDplus:624-83-9 "CAS Registry Number"
xref: CiteXplore:6821040 "PubMed citation"
xref: Gmelin:100500 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1-Butyl isocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "N-Butyl isocyanate" EXACT [ChemIDplus:]
synonym: "BIC" EXACT [ChemIDplus:]
synonym: "C5H9NO" RELATED FORMULA [ChEBI:]
synonym: "CCCCN=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNHVTXYLRVGMHD-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:111-36-4 "CAS Registry Number"
xref: Beilstein:773917 "Beilstein Registry Number"
xref: CiteXplore:6821040 "PubMed citation"
xref: ChemIDplus:111-36-4 "CAS Registry Number"
xref: Gmelin:662892 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H13NO/c1-12-2-4-13(5-3-12)10-14-6-8-15(9-7-14)16-11-17/h2-9H,10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZOVYGYOLBIAJR-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3810654 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H19NO/c1-10(2)5-4-6-11(3,7-10)8-12-9-13/h4-8H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZBAIMGBDFXZMO-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3810654 "PubMed citation"
is_a: CHEBI:53212

[Term]
id: CHEBI:59160
name: triisocyanate
is_a: CHEBI:53212

[Term]
id: CHEBI:36684
name: organohalogen compound
def: "A compound containing at least one carbon-halogen bond." []
synonym: "organohalogen compounds" EXACT [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" EXACT [ChEBI:]
synonym: "chloroorganic compounds" EXACT [ChEBI:]
synonym: "organochlorine compounds" EXACT [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)-" EXACT [NIST Chemistry WebBook:]
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" EXACT [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" EXACT [ChEBI:]
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFBKLUNHFCTMDC-PICURKEMBL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60-57-1 "CAS Registry Number"
xref: KEGG COMPOUND:C13718 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:60-57-1 "CAS Registry Number"
xref: KEGG COMPOUND:60-57-1 "CAS Registry Number"
is_a: CHEBI:25705
is_a: CHEBI:36683

[Term]
id: CHEBI:25829
name: p-p'-N,N-di(2-chloroethyl)aminophenoxyphenylalanine
relationship: has_role CHEBI:25435
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" EXACT [ChemIDplus:]
synonym: "CB 3034" EXACT [ChemIDplus:]
synonym: "4-(bis(2-chloroethyl)amino)benzeneethanamine" EXACT [ChemIDplus:]
synonym: "p-N,N-di-(2-chloroethyl)aminophenylethylamine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18Cl2N2/c13-6-9-16(10-7-14)12-3-1-11(2-4-12)5-8-15/h1-4H,5-10,15H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PJKCNYLAFQAJDD-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3292665 "Beilstein Registry Number"
xref: ChemIDplus:58880-18-5 "CAS Registry Number"
is_a: CHEBI:36683

[Term]
id: CHEBI:25434
name: bis(2-chloroethyl) sulfide
alt_id: CHEBI:554448
def: "An ethyl sulfide that has formula C4H8Cl2S." []
synonym: "Yperite" EXACT [NIST Chemistry WebBook:]
synonym: "1-chloro-2-[(2-chloroethyl)thio]ethane" EXACT [IUPAC:]
synonym: "bis(2-chloroethyl) sulfide" EXACT [ChemIDplus:]
synonym: "mustard gas" EXACT [ChemIDplus:]
synonym: "Senfgas" EXACT [NIST Chemistry WebBook:]
synonym: "1-chloro-2-[(2-chloroethyl)sulfanyl]ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lost" EXACT [NIST Chemistry WebBook:]
synonym: "bis(2-chloroethyl)sulfane" EXACT [IUPAC:]
synonym: "bis(2-chloroethyl) sulphide" EXACT [NIST Chemistry WebBook:]
synonym: "sulfur mustard" EXACT [ChemIDplus:]
synonym: "1,1'-thiobis(2-chloroethane)" EXACT [NIST Chemistry WebBook:]
synonym: "C4H8Cl2S" RELATED FORMULA [ChEBI:]
synonym: "ClCCSCCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKSKPIVNLNLAAV-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:505-60-2 "CAS Registry Number"
xref: ChemIDplus:1733595 "Beilstein Registry Number"
xref: Gmelin:324535 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:505-60-2 "CAS Registry Number"
relationship: has_role CHEBI:22333
is_a: CHEBI:36683
is_a: CHEBI:23996

[Term]
id: CHEBI:23147
name: chlorohydroquinones
is_a: CHEBI:24646
relationship: has_functional_parent CHEBI:17594
is_a: CHEBI:36683

[Term]
id: CHEBI:27675
name: chlorohydroquinone
alt_id: CHEBI:3626
alt_id: CHEBI:23146
def: "A chlorohydroquinone that has formula C6H5ClO2." []
synonym: "2-Chlorohydroquinone" EXACT [ChemIDplus:]
synonym: "1,4-dihydroxyl-2-chlorobenzene" EXACT [UM-BBD:]
synonym: "2-chloro-1,4-benzenediol" EXACT [UM-BBD:]
synonym: "2-chlorobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-1,4-hydroxyquinone" EXACT [ChemIDplus:]
synonym: "Monochlorohydroquinone" EXACT [ChemIDplus:]
synonym: "2,5-Dihydroxychlorobenzene" EXACT [ChemIDplus:]
synonym: "Chlorohydroquinone" EXACT [KEGG COMPOUND:]
synonym: "1,4-Dihydroxyl-2-chlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "Chloroquinol" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJPXTSMULZANCB-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:615-67-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:615-67-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06601 "KEGG COMPOUND"
xref: KEGG COMPOUND:615-67-8 "CAS Registry Number"
xref: ChEBI:c0544 "UM-BBD compID"
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:19394
alt_id: CHEBI:944
is_a: CHEBI:23700

[Term]
id: CHEBI:27101
name: trichlorohydroquinone
is_a: CHEBI:23147

[Term]
id: CHEBI:28263
name: 2,3,6-Trichlorohydroquinone
alt_id: CHEBI:19300
alt_id: CHEBI:867
is_a: CHEBI:27101

[Term]
id: CHEBI:23141
name: chloroethanol
is_a: CHEBI:23982
is_a: CHEBI:36683

[Term]
id: CHEBI:28200
name: 2-chloroethanol
alt_id: CHEBI:587725
alt_id: CHEBI:19507
alt_id: CHEBI:1044
def: "A chloroethanol that has formula C2H5ClO." []
synonym: "beta-chloroethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloroethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-chloroethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-chloroethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "Ethylene chlorohydrin" EXACT [KEGG COMPOUND:]
synonym: "2-Chloroethanol" EXACT [KEGG COMPOUND:]
synonym: "Glycol chlorohydrin" EXACT [KEGG COMPOUND:]
synonym: "C2H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5ClO/c3-1-2-4/h4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZIFAVKTNFCBPC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:107-07-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:107-07-3 "CAS Registry Number"
xref: Gmelin:25389 "Gmelin Registry Number"
xref: Beilstein:878139 "Beilstein Registry Number"
xref: ChEBI:c0005 "UM-BBD compID"
xref: KEGG COMPOUND:C06753 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-07-3 "CAS Registry Number"
is_a: CHEBI:23141

[Term]
id: CHEBI:28094
name: 2,2,2-trichloroethanol
alt_id: CHEBI:27098
alt_id: CHEBI:291229
alt_id: CHEBI:9685
def: "A chloroethanol that has formula C2H3Cl3O." []
synonym: "2,2,2-trichloro-1-ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloroethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2,2-Trichloroethanol" EXACT [KEGG COMPOUND:]
synonym: "Trichloroethanol" EXACT [KEGG COMPOUND:]
synonym: "C2H3Cl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPWDGTGXUYRARH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1697495 "Beilstein Registry Number"
xref: Gmelin:2407 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:115-20-8 "CAS Registry Number"
xref: ChEBI:c0015 "UM-BBD compID"
xref: ChemIDplus:115-20-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07490 "KEGG COMPOUND"
xref: KEGG COMPOUND:115-20-8 "CAS Registry Number"
is_a: CHEBI:23141

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQKDZDYQXPOXEM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:601665 "Gmelin Registry Number"
xref: ChemIDplus:4018-65-9 "CAS Registry Number"
xref: Beilstein:1936442 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05618 "KEGG COMPOUND"
xref: KEGG COMPOUND:4018-65-9 "CAS Registry Number"
xref: ChEBI:c0144 "UM-BBD compID"
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-chloropyrocatechol" EXACT [ChemIDplus:]
synonym: "4-chloro-1,2-benzenediol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WWOBYPKUYODHDG-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:602391 "Gmelin Registry Number"
xref: ChemIDplus:2138-22-9 "CAS Registry Number"
xref: Beilstein:1907691 "Beilstein Registry Number"
xref: ChEBI:c0296 "UM-BBD compID"
xref: KEGG COMPOUND:2138-22-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02375 "KEGG COMPOUND"
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:1401
alt_id: CHEBI:11707
alt_id: CHEBI:19905
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSXYVLIPQMXCBV-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13673-92-2 "CAS Registry Number"
xref: Gmelin:936961 "Gmelin Registry Number"
xref: Beilstein:2209259 "Beilstein Registry Number"
xref: KEGG COMPOUND:13673-92-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02933 "KEGG COMPOUND"
xref: ChEBI:c0290 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "3,6-dichloropyrocatechol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLCABUKQCUOXNU-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1867514 "Beilstein Registry Number"
xref: ChemIDplus:3938-16-7 "CAS Registry Number"
xref: ChEBI:c0590 "UM-BBD compID"
xref: KEGG COMPOUND:C07094 "KEGG COMPOUND"
xref: KEGG COMPOUND:3938-16-7 "CAS Registry Number"
is_a: CHEBI:23699

[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" EXACT [ChemIDplus:]
synonym: "3,4,6-trichloropyrocatechol" EXACT [ChemIDplus:]
synonym: "3,4,6-Trichlorocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)cc(Cl)c(Cl)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZHZRJKVYOHNTJ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2261080 "Beilstein Registry Number"
xref: ChemIDplus:32139-72-3 "CAS Registry Number"
xref: ChEBI:c0485 "UM-BBD compID"
xref: KEGG COMPOUND:C12831 "KEGG COMPOUND"
xref: KEGG COMPOUND:32139-72-3 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEMKYMVOIBWYAM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2327399 "Beilstein Registry Number"
xref: ChemIDplus:31934-88-0 "CAS Registry Number"
xref: KEGG COMPOUND:C03591 "KEGG COMPOUND"
is_a: CHEBI:23138
is_a: CHEBI:25289

[Term]
id: CHEBI:23120
name: 3-chloroprop-2-en-1-ol
def: "A propenol that has formula C3H5ClO." []
synonym: "3-chloroallyl alcohol" EXACT [ChemIDplus:]
synonym: "3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-chloro-2-propen-1-ol" EXACT [ChemIDplus:]
synonym: "C3H5ClO" RELATED FORMULA [ChEBI:]
synonym: "OCC=CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJGHXDNIPAWLLE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:29560-84-7 "CAS Registry Number"
xref: Beilstein:1734872 "Beilstein Registry Number"
is_a: CHEBI:26300
is_a: CHEBI:36683

[Term]
id: CHEBI:28967
name: cis-3-chloroprop-2-en-1-ol
alt_id: CHEBI:23289
alt_id: CHEBI:10473
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" EXACT [ChemIDplus:]
synonym: "cis-3-Chloro-2-propene-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC\\C=C/Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJGHXDNIPAWLLE-UPHRSURJBG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4643-05-4 "CAS Registry Number"
xref: Beilstein:1719554 "Beilstein Registry Number"
xref: ChEBI:c0617 "UM-BBD compID"
xref: KEGG COMPOUND:C06612 "KEGG COMPOUND"
is_a: CHEBI:23120

[Term]
id: CHEBI:28960
name: trans-3-chloroprop-2-en-1-ol
alt_id: CHEBI:10710
alt_id: CHEBI:27052
def: "A 3-chloroprop-2-en-1-ol that has formula C3H5ClO." []
synonym: "trans-3-chloroallyl alcohol" EXACT [ChemIDplus:]
synonym: "(2E)-3-chloroprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-3-chloroallyl alcohol" EXACT [UM-BBD:]
synonym: "(E)-3-chloro-2-propen-1-ol" EXACT [ChemIDplus:]
synonym: "trans-3-Chloro-2-propene-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C3H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC\\C=C\\Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2/b2-1+" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJGHXDNIPAWLLE-OWOJBTEDBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1719555 "Beilstein Registry Number"
xref: ChemIDplus:4643-06-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06611 "KEGG COMPOUND"
xref: ChEBI:c0613 "UM-BBD compID"
is_a: CHEBI:23120

[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" EXACT [UM-BBD:]
synonym: "3-chloropropane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-chloro-2,3-propanediol" EXACT [NIST Chemistry WebBook:]
synonym: "chlorodeoxyglycerol" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-chlorohydrin" EXACT [NIST Chemistry WebBook:]
synonym: "3-chloro-1,2-propanediol" EXACT [NIST Chemistry WebBook:]
synonym: "C3H7ClO2" RELATED FORMULA [ChEBI:]
synonym: "OCC(O)CCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSZWWUDQMAHNAQ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:96-24-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:96-24-2 "CAS Registry Number"
xref: ChEBI:c0078 "UM-BBD compID"
xref: Gmelin:68752 "Gmelin Registry Number"
xref: Beilstein:635684 "Beilstein Registry Number"
is_a: CHEBI:23119

[Term]
id: CHEBI:28142
name: 2,2,2-trichloroethane-1,1-diol
alt_id: CHEBI:3600
alt_id: CHEBI:553652
alt_id: CHEBI:23105
def: "An ethanediol that has formula C2H3Cl3O2." []
synonym: "2,2,2-trichloro-1,1-ethanediol" EXACT [NIST Chemistry WebBook:]
synonym: "1,1,1-trichloro-2,2-ethanediol" EXACT [NIST Chemistry WebBook:]
synonym: "Noctec" EXACT [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-dihydroxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "2,2,2-trichloroethane-1,1-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloroacetaldehyde hydrate" EXACT [ChemIDplus:]
synonym: "Chloralhydrat" EXACT [ChEBI:]
synonym: "Chloral hydrate" EXACT [KEGG COMPOUND:]
synonym: "C2H3Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(O)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RNFNDJAIBTYOQL-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:302-17-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:302-17-0 "CAS Registry Number"
xref: Gmelin:101369 "Gmelin Registry Number"
xref: ChemIDplus:1698497 "Beilstein Registry Number"
xref: KEGG COMPOUND:302-17-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06899 "KEGG COMPOUND"
xref: UM-BBD:c0011 "UM-BBD compID"
is_a: CHEBI:36683
is_a: CHEBI:23976
relationship: has_role CHEBI:35703

[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:28975
name: 2,5-Dichloro-2,5-cyclohexadiene-1,4-diol
alt_id: CHEBI:930
alt_id: CHEBI:19372
is_a: CHEBI:36683
is_a: CHEBI:23469

[Term]
id: CHEBI:19333
name: 2,4,6-trichloroanisole
def: "A monomethoxybenzene that has formula C7H5Cl3O." []
synonym: "Methyl 2,4,6-trichlorophenyl ether" EXACT [ChemIDplus:]
synonym: "1,3,5-trichloro-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,5-Trichloro-2-methoxybenzene" EXACT [ChemIDplus:]
synonym: "Tyrene" EXACT [NIST Chemistry WebBook:]
synonym: "C7H5Cl3O" RELATED FORMULA [ChemIDplus:]
synonym: "COc1c(Cl)cc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WCVOGSZTONGSQY-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:87-40-1 "CAS Registry Number"
xref: ChemIDplus:87-40-1 "CAS Registry Number"
is_a: CHEBI:25235
is_a: CHEBI:36683

[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" EXACT [KEGG COMPOUND:]
synonym: "2,4,5-Trichloro-2,5-cyclohexadiene-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C6H5Cl3O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=C(Cl)C(Cl)C=C1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRQUJBMPSDPYMT-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06598 "KEGG COMPOUND"
xref: ChEBI:c0536 "UM-BBD compID"
is_a: CHEBI:36683
is_a: CHEBI:23470

[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" EXACT [ChEBI:]
synonym: "chlororganische Pestizide" EXACT [ChEBI:]
synonym: "Organochlorpestizid" EXACT [ChEBI:]
is_a: CHEBI:36683
relationship: has_role CHEBI:25944

[Term]
id: CHEBI:25705
name: organochlorine insecticide
synonym: "organochlorine insecticides" EXACT [ChEBI:]
synonym: "chlororganische Insektizide" EXACT [ChEBI:]
synonym: "Organochlorinsektizid" EXACT [ChEBI:]
relationship: has_role CHEBI:24852
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
alt_id: CHEBI:428162
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" EXACT [ChemIDplus:]
synonym: "1,2,4,5,6,7,10,10-Octachloro-4,7,8,9-tetrahydro-4,7-methyleneindane" EXACT [KEGG COMPOUND:]
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: "1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0(2,6)]dec-8-ene" EXACT [IUPAC:]
synonym: "Chlordane" EXACT [KEGG COMPOUND:]
synonym: "Chlorindan" EXACT [ChemIDplus:]
synonym: "1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-4,7-methanoindan" EXACT [ChemIDplus:]
synonym: "C10H6Cl8" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWJNBZANLAXMG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:57-74-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14176 "KEGG COMPOUND"
xref: ChemIDplus:57-74-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:57-74-9 "CAS Registry Number"
xref: Beilstein:1915474 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:37910
relationship: has_role CHEBI:38999
is_a: CHEBI:23457

[Term]
id: CHEBI:39068
name: cis-chlordane
def: "A chlordane that has formula C10H6Cl8." []
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" EXACT [IUPAC:]
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: "alpha-Chlordane" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWJNBZANLAXMG-IDTQJTQFBB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5103-71-9 "CAS Registry Number"
xref: Beilstein:2221008 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "trans-gamma-Chlordane" EXACT [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" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BIWJNBZANLAXMG-OESJLNMIBX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:5103-74-2 "CAS Registry Number"
xref: Beilstein:2221007 "Beilstein Registry Number"
is_a: CHEBI:34623

[Term]
id: CHEBI:4791
name: endosulfan
alt_id: CHEBI:428202
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" EXACT [ChemIDplus:]
synonym: "Endosulfan" EXACT [KEGG COMPOUND:]
synonym: "1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[7.2.1.0(2,8)]dodec-10-ene 5-oxide" EXACT [IUPAC:]
synonym: "1,4,5,6,7,7-Hexachloro-8,9,10-trinorborn-5-en-2,3-ylenedimethyl sulphite" EXACT [ChemIDplus:]
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" EXACT [ChemIDplus:]
synonym: "C9H6Cl6O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDYMFSUJUZBWLH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:115-29-7 "CAS Registry Number"
xref: KEGG COMPOUND:115-29-7 "CAS Registry Number"
xref: KEGG COMPOUND:C11090 "KEGG COMPOUND"
xref: Beilstein:1262315 "Beilstein Registry Number"
relationship: has_role CHEBI:38999
is_a: CHEBI:23457
relationship: has_role CHEBI:22153
relationship: has_role CHEBI:33286
is_a: CHEBI:39089

[Term]
id: CHEBI:38630
name: indoxacarb
alt_id: CHEBI:430546
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBCVPMMZEGZULK-NRFANRHFBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8366683 "Beilstein Registry Number"
xref: ChemIDplus:173584-44-6 "CAS Registry Number"
is_a: CHEBI:25705
relationship: has_role CHEBI:38634

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEHJMNVBLRLZKK-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:179101-81-6 "CAS Registry Number"
is_a: CHEBI:25705
is_a: CHEBI:38804

[Term]
id: CHEBI:6842
name: methoxychlor
alt_id: CHEBI:428167
def: "An organochlorine insecticide that has formula C16H15Cl3O2." []
synonym: "1,1,1-trichloro-2,2-bis(p-anisyl)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "Methoxychlor" EXACT [KEGG COMPOUND:]
synonym: "dimethoxy-DDT" EXACT [ChemIDplus:]
synonym: "2,2-di(p-methoxyphenyl)-1,1,1-trichloroethane" EXACT [NIST Chemistry WebBook:]
synonym: "methoxy-DDT" EXACT [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-di(4-methoxyphenyl)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-methoxybenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p'-methoxychlor" EXACT [NIST Chemistry WebBook:]
synonym: "2,2-bis(p-anisyl)-1,1,1-trichloroethane" EXACT [ChemIDplus:]
synonym: "2,2-bis(p-methoxyphenyl)-1,1,1-trichloroethane" EXACT [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-bis(p-methoxyphenyl)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "C16H15Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAKOZHOLGAGEJT-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2057367 "Beilstein Registry Number"
xref: KEGG COMPOUND:72-43-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:72-43-5 "CAS Registry Number"
xref: ChemIDplus:72-43-5 "CAS Registry Number"
xref: Gmelin:513417 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11043 "KEGG COMPOUND"
is_a: CHEBI:25705
relationship: has_functional_parent CHEBI:39161

[Term]
id: CHEBI:39167
name: chloropyridyl insecticide
is_a: CHEBI:25705

[Term]
id: CHEBI:34852
name: mirex
alt_id: CHEBI:481533
def: "A chlorocarbon that has formula C10Cl12." []
synonym: "dodecachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalene" EXACT [NIST Chemistry WebBook:]
synonym: "Mirex" EXACT [KEGG COMPOUND:]
synonym: "perchlorodihomocubane" EXACT [ChemIDplus:]
synonym: "perchloropentacyclodecane" EXACT [ChemIDplus:]
synonym: "perchloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decane" EXACT [NIST Chemistry WebBook:]
synonym: "Dechlorane" EXACT BRAND_NAME [ChemIDplus:]
synonym: "CG-1283" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVYLCNUFSHDAAW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:1789502 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2385-85-5 "CAS Registry Number"
xref: KEGG COMPOUND:2385-85-5 "CAS Registry Number"
xref: Beilstein:2010845 "Beilstein Registry Number"
xref: Patent:US2724730 "Patent"
xref: KEGG COMPOUND:C14184 "KEGG COMPOUND"
xref: ChemIDplus:2385-85-5 "CAS Registry Number"
xref: Patent:US2702305 "Patent"
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" EXACT [ChemIDplus:]
synonym: "Pirate" EXACT [ChemIDplus:]
synonym: "4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "CL 303630" EXACT [ChemIDplus:]
synonym: "C15H11BrClF3N2O" RELATED FORMULA [ChEBI:]
synonym: "CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWFOCCVIPCEQCK-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:122453-73-0 "CAS Registry Number"
xref: Beilstein:6940152 "Beilstein Registry Number"
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:553491
alt_id: CHEBI:23110
alt_id: CHEBI:13968
def: "An organochlorine insecticide that has formula C10Cl10O." []
synonym: "GC 1189" EXACT [ChemIDplus:]
synonym: "perchloropentacyclo[5.3.0.0(2,6).0(3,9).0(4,8)]decan-5-one" EXACT [ChemIDplus:]
synonym: "decachloropentacyclo[5.2.1.0(2,6).0(3,9).0(5,8)]decan-4-one" EXACT [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: "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" EXACT [IUPAC:]
synonym: "Kepone" EXACT [KEGG COMPOUND:]
synonym: "Chlordecone" EXACT [KEGG COMPOUND:]
synonym: "chlordecone" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHHGDZSESBACKH-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1894593 "Beilstein Registry Number"
xref: Patent:US2616928 "Patent"
xref: ChemIDplus:143-50-0 "CAS Registry Number"
xref: Patent:US2616825 "Patent"
xref: KEGG COMPOUND:143-50-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01792 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:143-50-0 "CAS Registry Number"
is_a: CHEBI:25705

[Term]
id: CHEBI:38657
name: organochlorine acaricide
synonym: "organochlorine acaricides" EXACT [ChEBI:]
synonym: "chlororganische Akarizide" EXACT [ChEBI:]
relationship: has_role CHEBI:22153
is_a: CHEBI:38656

[Term]
id: CHEBI:39330
name: tetradifon
alt_id: CHEBI:481516
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" EXACT [ChemIDplus:]
synonym: "C12H6Cl4O2S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLGCXEBRWGEOQX-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:116-29-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:116-29-0 "CAS Registry Number"
xref: ChemIDplus:2292528 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXWCBRDRVXHABN-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2925940 "Beilstein Registry Number"
xref: ChemIDplus:69770-45-2 "CAS Registry Number"
relationship: has_role CHEBI:39259
is_a: CHEBI:38657
relationship: has_role CHEBI:39116
is_a: CHEBI:38806

[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" EXACT [ChemIDplus:]
synonym: "2,2',3,3',4,4',5,5'-octachlorobi-2,4-cyclopentadien-1-ylidene" EXACT [ChemIDplus:]
synonym: "octachlorofulvalene" EXACT [ChemIDplus:]
synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadiene-1-ylidene)-1,3-cyclopentadiene" EXACT [ChemIDplus:]
synonym: "1,2,3,4-tetrachloro-5-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,3-cyclopentadiene" EXACT [NIST Chemistry WebBook:]
synonym: "octachloropentafulvalene" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10Cl8/c11-3-1(4(12)8(16)7(3)15)2-5(13)9(17)10(18)6(2)14" EXACT InChI [ChEBI:]
synonym: "InChIKey=KWINUFZNQMNMJP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6298-65-3 "CAS Registry Number"
xref: Beilstein:2059601 "Beilstein Registry Number"
xref: Gmelin:488390 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:6298-65-3 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "chlordecone alcohol" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBEIHNKADVMCJM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2160427 "Beilstein Registry Number"
xref: ChemIDplus:1034-41-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02817 "KEGG COMPOUND"
is_a: CHEBI:36683

[Term]
id: CHEBI:50932
name: (E)-chlorprothixene
alt_id: CHEBI:247632
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVBI" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB01239 "DrugBank"
xref: Beilstein:265722 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:50931
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" EXACT [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethylidene)dibenzene" EXACT [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethane-1,1-diyl)dibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1-diphenyl-2,2,2-trichloroethane" EXACT [ChemIDplus:]
synonym: "2,2-diphenyl-1,1,1-trichloroethane" EXACT [ChemIDplus:]
synonym: "DPE" EXACT [ChemIDplus:]
synonym: "1,1'-(2,2,2-trichloroethylidene)bisbenzene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZADGQTHIZZOKGE-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1963701 "Beilstein Registry Number"
xref: ChemIDplus:2971-22-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:2971-22-4 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:38884
is_a: CHEBI:36683

[Term]
id: CHEBI:34025
name: 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane
alt_id: CHEBI:428174
def: "A bisphenol that has formula C14H11Cl3O2." []
synonym: "1,1,1-Trichloro-2,2-bis(4-hydroxyphenyl)ethane" EXACT [KEGG COMPOUND:]
synonym: "HPTE" EXACT [KEGG COMPOUND:]
synonym: "alpha,alpha-bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane" EXACT [ChemIDplus:]
synonym: "1,1,1-trichloro-2,2-bis(p-hydroxyphenyl)ethane" EXACT [ChemIDplus:]
synonym: "p,p'-(2,2,2-trichloroethylidene)diphenol" EXACT [ChemIDplus:]
synonym: "2,2-bis(p-hydroxyphenyl)-1,1,1-trichloroethane" EXACT [ChemIDplus:]
synonym: "4,4'-(2,2,2-trichloroethylidene)diphenol" EXACT [ChemIDplus:]
synonym: "1,1-bis(4-hydroxyphenyl)-2,2,2-trichloroethane" EXACT [ChemIDplus:]
synonym: "Hydroxychlor" EXACT [ChemIDplus:]
synonym: "p,p'-Hydroxy-DDT" EXACT [KEGG COMPOUND:]
synonym: "1,1-bis(p-hydroxyphenyl)-2,2,2-trichloroethane" EXACT [ChemIDplus:]
synonym: "2,2-bis(4-hydroxyphenyl)-1,1,1-trichloroethane" EXACT [ChemIDplus:]
synonym: "4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p,p'-HO-DDT" EXACT [ChemIDplus:]
synonym: "C14H11Cl3O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IUGDILGOLSSKNE-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2054671 "Beilstein Registry Number"
xref: KEGG COMPOUND:2971-36-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14136 "KEGG COMPOUND"
xref: ChemIDplus:2971-36-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:39161
is_a: CHEBI:22901

[Term]
id: CHEBI:52158
name: monochlorobimane
def: "An organochlorine compound 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" EXACT [ChEBI:]
synonym: "C10H11ClN2O2" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(C)c(=O)n2n1c(CCl)c(C)c2=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUIPVTCEECPFIB-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:76421-73-3 "CAS Registry Number"
xref: Beilstein:4440901 "Beilstein Registry Number"
is_a: CHEBI:36683
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:34718
name: 1-chloro-2,4-dinitrobenzene
alt_id: CHEBI:193528
def: "A chlorobenzene compound with two nitro substituents in the 2- and 4-positions." []
synonym: "Dinitrochlorobenzene" EXACT [KEGG COMPOUND:]
synonym: "DNCB" EXACT [ChEBI:]
synonym: "1-Chloro-2,4-dinitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "1-Chloro-2,4-dinitrobenzol" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrochlorobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorodinitrobenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrophenyl chloride" EXACT [ChemIDplus:]
synonym: "Dncb" EXACT [NIST Chemistry WebBook:]
synonym: "1-chloro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Chloro-1,3-dinitrobenzene" EXACT [ChemIDplus:]
synonym: "1,3-Dinitro-4-chlorobenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitro-1-chlorobenzene" EXACT [ChemIDplus:]
synonym: "6-Chloro-1,3-dinitrobenzene" EXACT [ChemIDplus:]
synonym: "Cdnb" EXACT [NIST Chemistry WebBook:]
synonym: "C6H3ClN2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYZAHLCBVHPDDF-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:613161 "Beilstein Registry Number"
xref: ChemIDplus:97-00-7 "CAS Registry Number"
xref: CiteXplore:12176098 "PubMed citation"
xref: KEGG COMPOUND:C14397 "KEGG COMPOUND"
xref: CiteXplore:3180787 "PubMed citation"
xref: CiteXplore:7059096 "PubMed citation"
xref: CiteXplore:1640019 "PubMed citation"
xref: CiteXplore:18775882 "PubMed citation"
xref: CiteXplore:1447476 "PubMed citation"
xref: CiteXplore:7994925 "PubMed citation"
xref: CiteXplore:7179722 "PubMed citation"
xref: Gmelin:28481 "Gmelin Registry Number"
xref: CiteXplore:1155304 "PubMed citation"
xref: CiteXplore:19171927 "PubMed citation"
xref: NIST Chemistry WebBook:97-00-7 "CAS Registry Number"
xref: KEGG COMPOUND:97-00-7 "CAS Registry Number"
xref: CiteXplore:15588915 "PubMed citation"
xref: CiteXplore:18316151 "PubMed citation"
xref: CiteXplore:15009707 "PubMed citation"
xref: CiteXplore:1982449 "PubMed citation"
xref: CiteXplore:6446435 "PubMed citation"
is_a: CHEBI:36683
is_a: CHEBI:35716
relationship: has_role CHEBI:53000

[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" EXACT [ChEBI:]
synonym: "2,4,6-Trinitrochlorobenzene" EXACT [ChemIDplus:]
synonym: "TNCB" EXACT [ChEBI:]
synonym: "2,4,6-Trinitro-1-chlorobenzene" EXACT [ChemIDplus:]
synonym: "Tncb" EXACT [NIST Chemistry WebBook:]
synonym: "2-Chloro-1,3,5-trinitrobenzene" EXACT [ChemIDplus:]
synonym: "Picryl chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJRJRUMKQCMYDL-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:88-88-0 "CAS Registry Number"
xref: CiteXplore:9326394 "PubMed citation"
xref: CiteXplore:11168631 "PubMed citation"
xref: CiteXplore:12631250 "PubMed citation"
xref: Gmelin:241377 "Gmelin Registry Number"
xref: CiteXplore:3918942 "PubMed citation"
xref: ChemIDplus:88-88-0 "CAS Registry Number"
xref: CiteXplore:15696100 "PubMed citation"
xref: CiteXplore:12809997 "PubMed citation"
xref: Beilstein:1588666 "Beilstein Registry Number"
xref: CiteXplore:16675348 "PubMed citation"
xref: CiteXplore:7843258 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:36683
relationship: has_role CHEBI:53000

[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)" EXACT [SUBMITTER:]
synonym: "poly(p-chloromethyl styrene)" EXACT [SUBMITTER:]
synonym: "poly[1-(chloromethyl)-4-vinylbenzene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-chloromethylstyrene)" EXACT [SUBMITTER:]
synonym: "(C9H9Cl)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53270
is_a: CHEBI:36683

[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" EXACT [ChEBI:]
synonym: "C24H17Cl4N3O4S" RELATED FORMULA [ChEBI:]
synonym: "Clc1ccc(NCC(=O)NC2C=Cc3ccc(cc3C2=O)S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHWBWHBJEXGPNM-SREBMQDQCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:9821381 "Beilstein Registry Number"
xref: CiteXplore:15456243 "PubMed citation"
is_a: CHEBI:35358
is_a: CHEBI:36683
is_a: CHEBI:25479

[Term]
id: CHEBI:37141
name: organobromine compound
def: "A compound containing at least one carbon-bromine bond." []
synonym: "organobromine compounds" EXACT [ChEBI:]
synonym: "bromoorganic compound" EXACT [ChEBI:]
is_a: CHEBI:36684
is_a: CHEBI:22928

[Term]
id: CHEBI:37158
name: bromocarboxylic acid
is_a: CHEBI:37141

[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" EXACT [MSDchem:]
synonym: "2-bromoprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3H5BrO" RELATED FORMULA [ChEBI:]
synonym: "OCC(Br)=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5BrO/c1-3(4)2-5/h5H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDFFZNIQPLKQSG-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MSDchem:BRP "MSDchem"
xref: Beilstein:1736930 "Beilstein Registry Number"
is_a: CHEBI:37141
is_a: CHEBI:26300

[Term]
id: CHEBI:58999
name: 2,4-dinitrobromobenzene
def: "Bromobenzene substituted at C-2 and -4 with nitro groups." []
synonym: "DNBB" EXACT [ChEBI:]
synonym: "1-bromo-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dinitrophenyl bromide" EXACT [ChemIDplus:]
synonym: "o,p-Dinitrophenyl bromide" EXACT [ChemIDplus:]
synonym: "4-Bromo-1,3-dinitrobenzene" EXACT [ChemIDplus:]
synonym: "C6H3BrN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(Br)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBOPJYORIDJAFE-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:584-48-5 "CAS Registry Number"
xref: Beilstein:1113294 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:584-48-5 "CAS Registry Number"
xref: CiteXplore:9062745 "PubMed citation"
is_a: CHEBI:37141
is_a: CHEBI:48109

[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" EXACT [ChEBI:]
is_a: CHEBI:36684
is_a: CHEBI:24860

[Term]
id: CHEBI:16355
name: 1-iodo-2-methoxybenzene
alt_id: CHEBI:19666
alt_id: CHEBI:1175
alt_id: CHEBI:468610
alt_id: CHEBI:11603
def: "An aromatic ether that has formula C7H7IO." []
synonym: "1-iodo-2-methoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iodophenol methyl ether" EXACT [KEGG COMPOUND:]
synonym: "C7H7IO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DVQWNQBEUKXONL-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03575 "KEGG COMPOUND"
is_a: CHEBI:35618
is_a: CHEBI:37142

[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:1174
alt_id: CHEBI:19665
alt_id: CHEBI:11602
alt_id: CHEBI:475117
def: "A 2-halophenol that has formula C6H5IO." []
synonym: "2-Jodphenol" EXACT [ChEBI:]
synonym: "o-Jodphenol" EXACT [ChEBI:]
synonym: "o-iodophenol" EXACT [NIST Chemistry WebBook:]
synonym: "2-iodophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Iodophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5IO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KQDJTBPASNJQFQ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:533-58-4 "CAS Registry Number"
xref: ChemIDplus:1855300 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:533-58-4 "CAS Registry Number"
xref: Gmelin:406034 "Gmelin Registry Number"
xref: KEGG COMPOUND:533-58-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01874 "KEGG COMPOUND"
is_a: CHEBI:53291
is_a: CHEBI:24863

[Term]
id: CHEBI:33439
name: 3-iodophenol
alt_id: CHEBI:290759
def: "An iodophenol that has formula C6H5IO." []
synonym: "3-Jodphenol" EXACT [ChemIDplus:]
synonym: "3-iodophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-iodophenol" EXACT [NIST Chemistry WebBook:]
synonym: "m-hydroxyiodobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "m-Jodphenol" EXACT [ChEBI:]
synonym: "C6H5IO" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(I)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXTKWBZFNQHAAO-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2039304 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:626-02-8 "CAS Registry Number"
xref: ChemIDplus:626-02-8 "CAS Registry Number"
is_a: CHEBI:24863

[Term]
id: CHEBI:43521
name: 4-iodophenol
alt_id: CHEBI:33438
alt_id: CHEBI:189885
alt_id: CHEBI:43518
def: "An iodophenol that has formula C6H5IO." []
synonym: "4-iodophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Jodphenol" EXACT [ChEBI:]
synonym: "4-hydroxyphenyl iodide" EXACT [ChemIDplus:]
synonym: "p-hydroxyiodobenzene" EXACT [ChemIDplus:]
synonym: "p-Jodphenol" EXACT [ChEBI:]
synonym: "p-iodophenol" EXACT [NIST Chemistry WebBook:]
synonym: "4-IODOPHENOL" EXACT [MSDchem:]
synonym: "C6H5IO" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(I)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSMDINRNYYEDRN-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1904544 "Beilstein Registry Number"
xref: Gmelin:278758 "Gmelin Registry Number"
xref: ChemIDplus:540-38-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:540-38-5 "CAS Registry Number"
xref: MSDchem:IOL "MSDchem"
is_a: CHEBI:24863

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7IO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPCCNGLWDCQRSM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12251 "KEGG COMPOUND"
xref: Beilstein:5503080 "Beilstein Registry Number"
is_a: CHEBI:33853
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" EXACT [ChEBI:]
synonym: "2,4-dinitro-1-iodobenzene" EXACT [ChEBI:]
synonym: "6-iodo-1,3-dintrobenzene" EXACT [ChEBI:]
synonym: "1-iodo-2,4-dinitrobenzene" EXACT [ChEBI:]
synonym: "C6H3IN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(I)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3IN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXMKXMJLXRTQSW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:709-49-9 "CAS Registry Number"
xref: Beilstein:1113584 "Beilstein Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "iodixanolum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h42-45H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBQNWMBBSKPBAY-MJFCMENWCT" EXACT InChIKey [ChEBI:]
xref: Beilstein:7245697 "Beilstein Registry Number"
xref: DrugBank:DB01249 "DrugBank"
xref: ChemIDplus:92339-11-2 "CAS Registry Number"
xref: KEGG DRUG:D01474 "KEGG DRUG"
is_a: CHEBI:37142
relationship: has_role CHEBI:37338

[Term]
id: CHEBI:37143
name: organofluorine compound
def: "An organofluorine compound is a compound containing at least one carbon-fluorine bond." []
synonym: "fluoroorganic compound" EXACT [ChEBI:]
synonym: "fluororganische Verbindungen" EXACT [ChEBI:]
synonym: "organofluorine compound" EXACT [ChEBI:]
synonym: "fluoroorganic compounds" EXACT [ChEBI:]
synonym: "fluoroorganics" EXACT [ChEBI:]
synonym: "organofluorine compounds" EXACT [ChEBI:]
is_a: CHEBI:36684
is_a: CHEBI:24062

[Term]
id: CHEBI:35551
name: fluoroalkanoic acid
synonym: "fluoroalkanoic acids" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "perfluoro-n-decanoic acid" EXACT [ChemIDplus:]
synonym: "Ndfda" EXACT [ChemIDplus:]
synonym: "nonadecafluorodecanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "PFDA" EXACT [ChemIDplus:]
synonym: "perfluorodecanoic acid" EXACT [ChemIDplus:]
synonym: "nonadecafluoro-n-decanoic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h30H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCIUEQPBYFRTEM-SREBMQDQCG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1810811 "Beilstein Registry Number"
xref: Gmelin:35659 "Gmelin Registry Number"
xref: ChemIDplus:335-76-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:335-76-2 "CAS Registry Number"
is_a: CHEBI:35551

[Term]
id: CHEBI:38679
name: fluorobiphenyl
is_a: CHEBI:37143

[Term]
id: CHEBI:38805
name: organofluorine pesticide
synonym: "organofluorine pesticides" EXACT [ChEBI:]
synonym: "fluororganische Pestizide" EXACT [ChEBI:]
synonym: "fluoroorganic pesticide" EXACT [ChEBI:]
is_a: CHEBI:37143

[Term]
id: CHEBI:38804
name: organofluorine insecticide
synonym: "fluororganische Insektizide" EXACT [ChEBI:]
synonym: "organofluorine insecticides" EXACT [ChEBI:]
synonym: "fluoroorganic insecticide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLQJEEJISHYWON-YAQRNVERCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:158062-67-0 "CAS Registry Number"
is_a: CHEBI:38804

[Term]
id: CHEBI:38806
name: organofluorine acaricide
synonym: "organofluorine acaricides" EXACT [ChEBI:]
synonym: "fluoroorganic acaricide" EXACT [ChEBI:]
synonym: "fluororganische Akarizide" EXACT [ChEBI:]
is_a: CHEBI:38805
relationship: has_role CHEBI:22153

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXSZQYVWNJNRAL-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:153233-91-1 "CAS Registry Number"
xref: Beilstein:8930214 "Beilstein Registry Number"
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: "FDC" EXACT [ChEBI:]
synonym: "octadecafluorodecaline" EXACT [NIST Chemistry WebBook:]
synonym: "decahydrooctadecafluoronaphthalene" EXACT [ChemIDplus:]
synonym: "octadecafluorodecahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Perflunafene" EXACT [ChemIDplus:]
synonym: "1,1,2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-octadecafluorodecahydronaphthalene" EXACT [NIST Chemistry WebBook:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWEYRJFJVCLAGH-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:306-94-5 "CAS Registry Number"
xref: Gmelin:1438536 "Gmelin Registry Number"
xref: ChemIDplus:2067113 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:306-94-5 "CAS Registry Number"
is_a: CHEBI:38824
relationship: has_parent_hydride CHEBI:38853
relationship: has_role CHEBI:38849

[Term]
id: CHEBI:38866
name: tetrafluoroethene
def: "A fluorocarbon that has formula C2F4." []
synonym: "1,1,2,2-tetrafluoroethylene" EXACT [ChemIDplus:]
synonym: "TFE" RELATED [ChemIDplus:]
synonym: "Tetrafluoraethen" EXACT [ChEBI:]
synonym: "C2F4" EXACT [IUPAC:]
synonym: "tetrafluoroethylene" EXACT [ChemIDplus:]
synonym: "perfluoroethene" EXACT [NIST Chemistry WebBook:]
synonym: "perfluoroethylene" EXACT [ChemIDplus:]
synonym: "tetrafluoroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tetrafluoraethylen" EXACT [ChEBI:]
synonym: "F2C=CF2" EXACT [IUPAC:]
synonym: "Perfluoraethylen" EXACT [ChEBI:]
synonym: "C2F4" RELATED FORMULA [ChEBI:]
synonym: "FC(F)=C(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2F4/c3-1(4)2(5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFKJFAAPBSQJPD-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:116-14-3 "CAS Registry Number"
xref: Beilstein:1740275 "Beilstein Registry Number"
xref: Gmelin:25997 "Gmelin Registry Number"
xref: ChemIDplus:116-14-3 "CAS Registry Number"
xref: Beilstein:1098492 "Beilstein Registry Number"
is_a: CHEBI:38824

[Term]
id: CHEBI:39421
name: perfluorooctane-1-sulfonic acid
def: "An organofluorine compound that has formula C8HF17O3S." []
synonym: "1-perfluorooctanesulfonic acid" EXACT [ChemIDplus:]
synonym: "PFOS" EXACT [ChemIDplus:]
synonym: "heptadecafluoro-1-octanesulfonic acid" EXACT [ChemIDplus:]
synonym: "perfluorooctylsulfonic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFSUTJLHUFNCNZ-HXTKINSTCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:580137 "Gmelin Registry Number"
xref: ChemIDplus:1763-23-1 "CAS Registry Number"
xref: Beilstein:1813859 "Beilstein Registry Number"
is_a: CHEBI:37143
relationship: has_role CHEBI:35679
relationship: has_functional_parent CHEBI:39422

[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" EXACT [ChemIDplus:]
synonym: "(CF3)2CO" EXACT [NIST Chemistry WebBook:]
synonym: "6FK" EXACT [ChemIDplus:]
synonym: "perfluoro-2-propanone" EXACT [ChemIDplus:]
synonym: "hexafluoropropanone" EXACT [NIST Chemistry WebBook:]
synonym: "perfluoroacetone" EXACT [ChemIDplus:]
synonym: "C3F6O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)(F)C(=O)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3F6O/c4-2(5,6)1(10)3(7,8)9" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBZWSGALLODQNC-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:684-16-2 "CAS Registry Number"
xref: Beilstein:607236 "Beilstein Registry Number"
xref: Gmelin:27263 "Gmelin Registry Number"
xref: ChemIDplus:684-16-2 "CAS Registry Number"
is_a: CHEBI:37143

[Term]
id: CHEBI:47852
name: fluoroalcohol
is_a: CHEBI:37143

[Term]
id: CHEBI:42330
name: 2,2,2-trifluoroethanol
alt_id: CHEBI:290957
alt_id: CHEBI:42324
alt_id: CHEBI:30090
def: "A fluoroalcohol that has formula C2H3F3O." []
synonym: "2,2,2-trifluoroethyl alcohol" EXACT [ChemIDplus:]
synonym: "TFE" RELATED [ChemIDplus:]
synonym: "TRIFLUOROETHANOL" EXACT [MSDchem:]
synonym: "2,2,2-trifluoroethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CF3CH2OH" EXACT [ChEBI:]
synonym: "beta,beta,beta-trifluoroethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "C2H3F3O" RELATED FORMULA [ChEBI:]
synonym: "OCC(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHQDFWAXVIIEBN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1733203 "Beilstein Registry Number"
xref: MSDchem:ETF "MSDchem"
xref: ChemIDplus:75-89-8 "CAS Registry Number"
xref: Gmelin:2532 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:75-89-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16236
is_a: CHEBI:47852

[Term]
id: CHEBI:48528
name: 3-[3-(trifluoromethyl)phenyl]propan-1-ol
synonym: "OCCCc1cccc(c1)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H11F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,2,4,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWXKQVIMGVVIBX-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37143
is_a: CHEBI:26279

[Term]
id: CHEBI:6015
name: isoflurane
alt_id: CHEBI:338127
def: "An organofluorine compound that has formula C3H2ClF5O." []
synonym: "isoflurano" EXACT INN [ChemIDplus:]
synonym: "Isoflurane" EXACT [KEGG COMPOUND:]
synonym: "Aerrane" EXACT BRAND_NAME [DrugBank:]
synonym: "Forene" EXACT BRAND_NAME [DrugBank:]
synonym: "1-chloro-2,2,2-trifluoroethyl difluoromethyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "Ethane" EXACT BRAND_NAME [DrugBank:]
synonym: "2-chloro-2-difluoromethoxy-1,1,1-trifluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoflurane" RELATED INN [ChemIDplus:]
synonym: "isofluranum" EXACT INN [ChemIDplus:]
synonym: "Forane" EXACT BRAND_NAME [DrugBank:]
synonym: "C3H2ClF5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FC(F)OC(Cl)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIWKPBJCKXDKJR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26675-46-7 "CAS Registry Number"
xref: KEGG DRUG:D00545 "KEGG DRUG"
xref: NIST Chemistry WebBook:26675-46-7 "CAS Registry Number"
xref: KEGG COMPOUND:26675-46-7 "CAS Registry Number"
xref: DrugBank:DB00753 "DrugBank"
xref: KEGG COMPOUND:C07518 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:39832
is_a: CHEBI:37143
relationship: has_role CHEBI:38870

[Term]
id: CHEBI:4792
name: enflurane
alt_id: CHEBI:338429
def: "An organofluorine compound that has formula C3H2ClF5O." []
synonym: "Ethrane" EXACT [ChemIDplus:]
synonym: "2-chloro-1,1,2-trifluoroethyl difluoromethyl ether" EXACT [ChEBI:]
synonym: "Efrane" EXACT [ChemIDplus:]
synonym: "Enflurane" EXACT [KEGG COMPOUND:]
synonym: "Methylflurether" EXACT [ChemIDplus:]
synonym: "Alyrane" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JPGQOUSTVILISH-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07516 "KEGG COMPOUND"
xref: ChemIDplus:13838-16-9 "CAS Registry Number"
xref: Beilstein:1903921 "Beilstein Registry Number"
xref: KEGG COMPOUND:13838-16-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:13838-16-9 "CAS Registry Number"
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:39832

[Term]
id: CHEBI:4445
name: desflurane
def: "An organofluorine compound that has formula C3H2F6O." []
synonym: "1,1,1,2-tetrafluoro-2-(difluoromethoxy)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "difluoromethyl 1,2,2,2-tetrafluoroethyl ether" EXACT [IUPAC:]
synonym: "2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "(+-)-2-difluoromethyl 1,2,2,2-tetrafluoroethyl ether" EXACT [ChemIDplus:]
synonym: "Suprane" EXACT [ChemIDplus:]
synonym: "Desflurane" EXACT [KEGG COMPOUND:]
synonym: "C3H2F6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FC(F)OC(F)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPYMFVXJLLWWEU-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:57041-67-5 "CAS Registry Number"
xref: ChemIDplus:57041-67-5 "CAS Registry Number"
xref: KEGG COMPOUND:C07519 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:57041-67-5 "CAS Registry Number"
xref: Beilstein:7286887 "Beilstein Registry Number"
relationship: has_role CHEBI:38870
is_a: CHEBI:37143
relationship: has_functional_parent CHEBI:39832

[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" EXACT [IUPAC:]
synonym: "C3H2F6O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)O[C@H](F)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPYMFVXJLLWWEU-SFOWXEAEBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:6367676 "Beilstein Registry Number"
is_a: CHEBI:4445
relationship: is_enantiomer_of CHEBI:38875

[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" EXACT [IUPAC:]
synonym: "C3H2F6O" RELATED FORMULA [ChEBI:]
synonym: "FC(F)O[C@@H](F)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPYMFVXJLLWWEU-PVQJCKRUBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:6367675 "Beilstein Registry Number"
is_a: CHEBI:4445
relationship: is_enantiomer_of CHEBI:38874

[Term]
id: CHEBI:52172
name: nilotinib
alt_id: CHEBI:526660
def: "An organofluorine compound that has formula C28H22F3N7O." []
synonym: "AMN107" EXACT [ChemIDplus:]
synonym: "nilotinib" RELATED INN [WHO MedNet:]
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: "nilotinibum" EXACT INN [ChEBI:]
synonym: "AMN 107" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h35,37H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHZIURLSWUIHRB-YESWCKIVCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:641571-10-0 "CAS Registry Number"
xref: KEGG DRUG:D08953 "KEGG DRUG"
is_a: CHEBI:37143
relationship: has_role CHEBI:35610
relationship: has_role CHEBI:38637

[Term]
id: CHEBI:53049
name: 1-fluoro-2,4-dinitrobenzene
alt_id: CHEBI:376800
def: "A fluorobenzene compound with two nitro substituents in the 2- and 4-positions." []
synonym: "2,4-DNFB" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrobenzene fluoride" EXACT [ChemIDplus:]
synonym: "DNFB" EXACT [ChemIDplus:]
synonym: "FDNB" EXACT [ChemIDplus:]
synonym: "2,4-Dnfb" EXACT [NIST Chemistry WebBook:]
synonym: "1-fluoro-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-Dinitrofluorobenzene" EXACT [ChemIDplus:]
synonym: "Fluoro-2,4-dinitrobenzene" EXACT [ChemIDplus:]
synonym: "1-Fluoro-2,4-dinitrobenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrophenyl fluoride" EXACT [ChemIDplus:]
synonym: "DFB" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,4-Fluorodinitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-Dinitro-1-fluorobenzene" EXACT [ChemIDplus:]
synonym: "Fluorodinitrobenzene" EXACT [ChemIDplus:]
synonym: "Dinitrofluorobenzene" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrobenzenefluoride" EXACT [ChemIDplus:]
synonym: "C6H3FN2O4" RELATED FORMULA [ChEBI:]
synonym: "[O-][N+](=O)c1ccc(F)c(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LOTKRQAVGJMPNV-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15307184 "PubMed citation"
xref: CiteXplore:2420897 "PubMed citation"
xref: CiteXplore:8466279 "PubMed citation"
xref: Beilstein:398632 "Beilstein Registry Number"
xref: Gmelin:564641 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:70-34-8 "CAS Registry Number"
xref: CiteXplore:7994925 "PubMed citation"
xref: CiteXplore:11739495 "PubMed citation"
xref: CiteXplore:15328335 "PubMed citation"
xref: CiteXplore:9326394 "PubMed citation"
xref: ChemIDplus:70-34-8 "CAS Registry Number"
xref: CiteXplore:18827366 "PubMed citation"
xref: CiteXplore:15696100 "PubMed citation"
is_a: CHEBI:35716
is_a: CHEBI:37143
relationship: has_role CHEBI:33286

[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" EXACT [ChemIDplus:]
synonym: "Sevofluranum" EXACT INN [ChemIDplus:]
synonym: "Sevoflurane" EXACT INN [ChemIDplus:]
synonym: "1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane" EXACT [ChemIDplus:]
synonym: "1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sevoflurano" EXACT INN [ChemIDplus:]
synonym: "C4H3F7O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "FCOC(C(F)(F)F)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFEYYRMXOJXZRJ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:28523-86-6 "CAS Registry Number"
xref: Beilstein:2041023 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:28523-86-6 "CAS Registry Number"
xref: Patent:DE1954268 "Patent"
xref: Patent:US3689571 "Patent"
xref: DrugBank:28523-86-6 "CAS Registry Number"
xref: KEGG DRUG:28523-86-6 "CAS Registry Number"
xref: KEGG COMPOUND:28523-86-6 "CAS Registry Number"
xref: DrugBank:DB01236 "DrugBank"
xref: KEGG COMPOUND:C07520 "KEGG COMPOUND"
xref: KEGG DRUG:D00547 "KEGG DRUG"
is_a: CHEBI:37143
is_a: CHEBI:25698
relationship: has_role CHEBI:38870
relationship: has_role CHEBI:50427
relationship: has_role CHEBI:35488
relationship: has_functional_parent CHEBI:53505

[Term]
id: CHEBI:36962
name: organochalcogen compound
def: "An organochalcogen compound is a compound containing at least one carbon-chalcogen bond." []
synonym: "organochalcogen compounds" EXACT [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:28976
name: carbonic acid
alt_id: CHEBI:23744
alt_id: CHEBI:3401
alt_id: CHEBI:23017
def: "A carbon oxoacid that has formula CH2O3." []
synonym: "Koehlensaeure" EXACT [ChEBI:]
synonym: "dihydroxidooxidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic acid" EXACT [UniProt:]
synonym: "[CO(OH)2]" EXACT [IUPAC:]
synonym: "H2CO3" EXACT [IUPAC:]
synonym: "Dihydrogen carbonate" EXACT [KEGG COMPOUND:]
synonym: "Carbonic acid" EXACT [KEGG COMPOUND:]
synonym: "H2CO3" EXACT [KEGG COMPOUND:]
synonym: "CH2O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVKZGUZCCUSVTD-IBIRENAJCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:25554 "Gmelin Registry Number"
xref: ChemIDplus:463-79-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01353 "KEGG COMPOUND"
xref: KEGG COMPOUND:463-79-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,3,5-trioxo-2,4-dioxa-1,5-dibismapentane" EXACT [IUPAC:]
synonym: "2,4-dioxa-1,5-dibismapentane-1,3,5-trione" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=[Bi]OC(=O)O[Bi]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O3.2Bi.2O/c2-1(3)4;;;;/h(H2,2,3,4);;;;/q;2*+1;;/p-2/fCO3.2Bi.2O/q-2;2m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGLUJXPJRXTKJM-YPWGQCNXCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5892-10-4 "CAS Registry Number"
xref: Gmelin:1473121 "Gmelin Registry Number"
xref: KEGG DRUG:D01757 "KEGG DRUG"
relationship: has_functional_parent CHEBI:28976
is_a: CHEBI:37384

[Term]
id: CHEBI:23016
name: carbonates
relationship: has_functional_parent CHEBI:28976
is_a: CHEBI:36963

[Term]
id: CHEBI:36960
name: carbonothioic acid
synonym: "thiocarbonic acid" EXACT [IUPAC:]
synonym: "H2CO2S" EXACT [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" EXACT [IUPAC:]
synonym: "[C(OH)2S]" EXACT [ChEBI:]
synonym: "CH2O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(O)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O2S/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRWHFVRDUAQRIQ-IBIRENAJCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1847283 "Beilstein Registry Number"
xref: Gmelin:100754 "Gmelin Registry Number"
is_a: CHEBI:36960
relationship: is_tautomer_of CHEBI:36959

[Term]
id: CHEBI:36959
name: carbonothioic O,S-acid
def: "A carbonothioic acid that has formula CH2O2S." []
synonym: "HO-CO-SH" EXACT [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)]" EXACT [ChEBI:]
synonym: "CH2O2S" RELATED FORMULA [ChEBI:]
synonym: "OC(S)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2O2S/c2-1(3)4/h4H,(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDFRDWFLWVCOGP-QEZKKOIZCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36960
relationship: is_tautomer_of CHEBI:36958

[Term]
id: CHEBI:36964
name: carbonodithioic acid
synonym: "carbonodithioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2COS2" EXACT [IUPAC:]
synonym: "dithiocarbonic acid" EXACT [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" EXACT [IUPAC:]
synonym: "[C(OH)S(SH)]" EXACT [ChEBI:]
synonym: "CH2OS2" RELATED FORMULA [ChEBI:]
synonym: "OC(S)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKOLWUPSYHWYAM-IBIRENAJCG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1734863 "Beilstein Registry Number"
is_a: CHEBI:36964
relationship: is_tautomer_of CHEBI:36966

[Term]
id: CHEBI:36966
name: carbonodithioic S,S-acid
def: "A carbonodithioic acid that has formula CH2OS2." []
synonym: "[CO(SH)2]" EXACT [ChEBI:]
synonym: "oxidodisulfanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonodithioic S,S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HS-CO-SH" EXACT [IUPAC:]
synonym: "CH2OS2" RELATED FORMULA [ChEBI:]
synonym: "SC(S)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2OS2/c2-1(3)4/h(H2,2,3,4)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKOLWUPSYHWYAM-ICLDPWEWCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:558373 "Gmelin Registry Number"
is_a: CHEBI:36964
relationship: is_tautomer_of CHEBI:36965

[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" EXACT [IUPAC:]
synonym: "[CSe(SeH)2]" EXACT [ChEBI:]
synonym: "triselenocarbonic acid" EXACT [IUPAC:]
synonym: "HSe-CSe-SeH" EXACT [IUPAC:]
synonym: "CH2Se3" RELATED FORMULA [ChEBI:]
synonym: "[SeH]C([SeH])=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH2Se3/c2-1(3)4/h(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWGQLJWVMZCYNE-IBIRENAJCW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1847376 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:36962
is_a: CHEBI:26835

[Term]
id: CHEBI:22326
name: alkyl sulfenate
is_a: CHEBI:33261

[Term]
id: CHEBI:16385
name: organic sulfide
alt_id: CHEBI:9340
alt_id: CHEBI:26960
alt_id: CHEBI:13694
def: "Compounds having the structure RSR (R =/= H). Such compounds were once called thioethers." []
synonym: "organic sulfides" EXACT [ChEBI:]
synonym: "RSR" EXACT [IUPAC:]
synonym: "sulfides" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioethers" EXACT [IUPAC:]
synonym: "Sulfide" RELATED [KEGG COMPOUND:]
synonym: "Thioether" EXACT [KEGG COMPOUND:]
synonym: "thioether" EXACT [UniProt:]
synonym: "SR2" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00297 "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" EXACT [ChEBI:]
is_a: CHEBI:16385

[Term]
id: CHEBI:3131
name: bithionol
alt_id: CHEBI:146656
def: "An aryl sulfide that has formula C12H6Cl4O2S." []
synonym: "2,2'-sulfanediylbis(4,6-dichlorophenol)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bithionol" EXACT [KEGG COMPOUND:]
synonym: "Bithionol sulfide" EXACT [ChemIDplus:]
synonym: "2-Hydroxy-3,5-dichlorophenyl sulfide" EXACT [ChemIDplus:]
synonym: "Bithin" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide" EXACT [ChemIDplus:]
synonym: "2,2'-Thiobis(4,6-dichlorophenol)" EXACT [ChEBI:]
synonym: "Bis(3,5-dichloro-2-hydroxyphenyl) sulfide" EXACT [ChemIDplus:]
synonym: "C12H6Cl4O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFIOVJDNOJYLKP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00802 "KEGG DRUG"
xref: KEGG COMPOUND:C07967 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:97-18-7 "CAS Registry Number"
xref: Beilstein:2003535 "Beilstein Registry Number"
xref: KEGG COMPOUND:97-18-7 "CAS Registry Number"
xref: ChemIDplus:97-18-7 "CAS Registry Number"
is_a: CHEBI:35683
relationship: has_role CHEBI:35684
relationship: has_role CHEBI:33286

[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" EXACT [ChemIDplus:]
synonym: "4-(Methylthio)-3,5-xylenol" EXACT [ChemIDplus:]
synonym: "3,5-Dimethyl-4-(methylthio)phenol" EXACT [ChemIDplus:]
synonym: "4-Methylthio-3,5-xylenol" EXACT [ChemIDplus:]
synonym: "C9H12OS" RELATED FORMULA [ChEBI:]
synonym: "CSc1c(C)cc(O)cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGFZITGNFAVSKU-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7379-51-3 "CAS Registry Number"
is_a: CHEBI:33853
is_a: CHEBI:35683

[Term]
id: CHEBI:38681
name: 4-(methylsulfanyl)-m-cresol
def: "An aryl sulfide that has formula C8H10OS." []
synonym: "Methylthiomethylphenol" EXACT [ChemIDplus:]
synonym: "3-methyl-4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-(Methylthio)-m-cresol" EXACT [ChemIDplus:]
synonym: "3-Methyl-4-(1-methylthio)phenol" EXACT [ChemIDplus:]
synonym: "C8H10OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSc1ccc(O)cc1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKALYYFVKBXHTF-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:1210322 "Beilstein Registry Number"
xref: ChemIDplus:3120-74-9 "CAS Registry Number"
is_a: CHEBI:35683
is_a: CHEBI:33853
relationship: has_functional_parent CHEBI:17231

[Term]
id: CHEBI:38862
name: 4-(methylsulfanyl)phenol
def: "An aryl sulfide that has formula C7H8OS." []
synonym: "4-(Methylthio)phenol" EXACT [ChemIDplus:]
synonym: "p-Hydroxythioanisole" EXACT [NIST Chemistry WebBook:]
synonym: "4-(methylsulfanyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenyl methyl sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "p-Hydroxyphenyl methyl sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "4-Methylmercaptophenol" EXACT [ChemIDplus:]
synonym: "p-(Methylthio)phenol" EXACT [ChemIDplus:]
synonym: "C7H8OS" RELATED FORMULA [ChemIDplus:]
synonym: "CSc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QASBCTGZKABPKX-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1073-72-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:1073-72-9 "CAS Registry Number"
xref: Beilstein:2041507 "Beilstein Registry Number"
is_a: CHEBI:35683
is_a: CHEBI:33853

[Term]
id: CHEBI:38959
name: diphenyl sulfide
alt_id: CHEBI:470181
def: "An aryl sulfide that has formula C12H10S." []
synonym: "1,1'-Thiobis(benzene)" EXACT [ChemIDplus:]
synonym: "Diphenyl monosulfide" EXACT [ChemIDplus:]
synonym: "Phenylthiobenzene" EXACT [ChemIDplus:]
synonym: "(Phenylsulfanyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "Diphenyl sulphide" EXACT [ChemIDplus:]
synonym: "Diphenyl thioether" EXACT [ChemIDplus:]
synonym: "Diphenylmercaptan" EXACT [ChemIDplus:]
synonym: "Phenyl sulfide" EXACT [ChemIDplus:]
synonym: "1,1'-sulfanediyldibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenylthiamethane" EXACT [ChemIDplus:]
synonym: "C12H10S" RELATED FORMULA [ChemIDplus:]
synonym: "S(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTYMSROWYAPPGB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907932 "Beilstein Registry Number"
xref: ChemIDplus:139-66-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:139-66-2 "CAS Registry Number"
is_a: CHEBI:35683

[Term]
id: CHEBI:38957
name: 4,4'-thiodiphenol
def: "A phenol that has formula C12H10O2S." []
synonym: "p,p'-Dihydroxydiphenyl sulfide" EXACT [ChemIDplus:]
synonym: "4,4'-sulfanediyldiphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bis(4-oxyphenyl)sulfide" EXACT [ChemIDplus:]
synonym: "4,4'-Dihydroxydiphenyl sulfide" EXACT [ChemIDplus:]
synonym: "C12H10O2S" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(Sc2ccc(O)cc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWGKEVWFBOUAND-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2664-63-3 "CAS Registry Number"
xref: Beilstein:2050739 "Beilstein Registry Number"
xref: ChemIDplus:2664-63-3 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_parent_hydride CHEBI:38959

[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:291580
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" EXACT [ChemIDplus:]
synonym: "Diethylthioether" EXACT [ChemIDplus:]
synonym: "3-Thiapentane" EXACT [ChemIDplus:]
synonym: "Ethylthioethane" EXACT [ChemIDplus:]
synonym: "Thioethyl ether" EXACT [ChemIDplus:]
synonym: "Ethyl monosulfide" EXACT [ChemIDplus:]
synonym: "1-(Ethylsulfanyl)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-sulfanediyldiethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diethyl sulphide" EXACT [ChemIDplus:]
synonym: "(C2H5)2S" EXACT [NIST Chemistry WebBook:]
synonym: "Diethyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "Ethyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "Ethyl thioether" EXACT [KEGG COMPOUND:]
synonym: "Diethyl thioether" EXACT [KEGG COMPOUND:]
synonym: "C4H10S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCSCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJSQFQKUNVCTIA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1915 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:352-93-2 "CAS Registry Number"
xref: Beilstein:1696909 "Beilstein Registry Number"
xref: ChemIDplus:352-93-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02272 "KEGG COMPOUND"
xref: KEGG COMPOUND:352-93-2 "CAS Registry Number"
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:23800
alt_id: CHEBI:116689
alt_id: CHEBI:14175
alt_id: CHEBI:4611
alt_id: CHEBI:44169
def: "A methyl sulfide that has formula C2H6S." []
synonym: "dimethyl sulphide" EXACT [NIST Chemistry WebBook:]
synonym: "2-thiapropane" EXACT [ChemIDplus:]
synonym: "[SMe2]" EXACT [MolBase:]
synonym: "(methylsulfanyl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "Dimethyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "Methyl thioether" EXACT [KEGG COMPOUND:]
synonym: "(METHYLSULFANYL)METHANE" EXACT [MSDchem:]
synonym: "C2H6S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSC" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C2H6S/c1-3-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMMFVYPAHWMCMS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: MolBase:1888 "MolBase"
xref: ChemIDplus:1696847 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:75-18-3 "CAS Registry Number"
xref: ChemIDplus:75-18-3 "CAS Registry Number"
xref: ChEBI:c0237 "UM-BBD compID"
xref: KEGG COMPOUND:C00580 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-18-3 "CAS Registry Number"
xref: MSDchem:MSM "MSDchem"
is_a: CHEBI:25260

[Term]
id: CHEBI:46972
name: sulfanediylbis(methylene) group
synonym: "-CH2-S-CH2-" EXACT [IUPAC:]
synonym: "sulfanediyldimethylene" EXACT [IUPAC:]
synonym: "sulfanediylbis(methylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H4S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17437
is_a: CHEBI:24433

[Term]
id: CHEBI:38487
name: 2-[(ethylsulfanyl)methyl]phenol
def: "An alkyl sulfide that has formula C9H12OS." []
synonym: "2-[(ethylsulfanyl)methyl]phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethyl 2-hydroxybenzyl sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "2-[(ethylthio)methyl]phenol" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-(Ethylthio)-o-cresol" EXACT [ChemIDplus:]
synonym: "C9H12OS" RELATED FORMULA [ChemIDplus:]
synonym: "CCSCc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12OS/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,10H,2,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZBBPVLBIUUYRH-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5924719 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:65370-06-1 "CAS Registry Number"
xref: ChemIDplus:65370-06-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:28054
is_a: CHEBI:22327

[Term]
id: CHEBI:49019
name: 3-methylthiopropanol
alt_id: CHEBI:294047
def: "An alkyl sulfide that has formula C4H10OS." []
synonym: "Methionol" EXACT [ChemIDplus:]
synonym: "3-Hydroxypropyl methyl sulfide" EXACT [ChemIDplus:]
synonym: "gamma-Methylmercaptopropyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "3-(Methylthio)propyl alcohol" EXACT [ChemIDplus:]
synonym: "3-Methylmercapto-1-propanol" EXACT [ChemIDplus:]
synonym: "3-(methylsulfanyl)propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZUGFKJYCPYHHV-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:505-10-2 "CAS Registry Number"
xref: Beilstein:1731208 "Beilstein Registry Number"
xref: ChemIDplus:505-10-2 "CAS Registry Number"
is_a: CHEBI:22327
relationship: has_functional_parent CHEBI:28831

[Term]
id: CHEBI:35813
name: sulfoxide
def: "Compounds having the structure R2S=O (R =/= H)." []
synonym: "sulfoxides" EXACT [ChEBI:]
synonym: "sulfoxide" EXACT [ChEBI:]
is_a: CHEBI:33261

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2S/c1-10(9)7-4-2-6(8)3-5-7/h2-5,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCQSJUGIZGMDDA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1859795 "Beilstein Registry Number"
xref: ChemIDplus:14763-64-5 "CAS Registry Number"
is_a: CHEBI:33853
is_a: CHEBI:35813

[Term]
id: CHEBI:38736
name: 2-(ethanesulfinyl)ethanol
def: "A sulfoxide that has formula C4H10O2S." []
synonym: "2-(ethanesulfinyl)ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "ethyl 2-hydroxyethyl sulfoxide" EXACT [ChEBI:]
synonym: "2-(ethylsulfinyl)ethanol" EXACT [ChEBI:]
synonym: "C4H10O2S" RELATED FORMULA [ChEBI:]
synonym: "CCS(=O)CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2S/c1-2-7(6)4-3-5/h5H,2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKPCDGKOQNYNOA-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1743773 "Beilstein Registry Number"
is_a: CHEBI:35813

[Term]
id: CHEBI:28411
name: allicin
alt_id: CHEBI:409764
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C6H10OS2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CCSS(=O)CC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JDLKFOPOAOFWQN-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:539-86-6 "CAS Registry Number"
xref: ChemIDplus:1752823 "Beilstein Registry Number"
xref: KEGG COMPOUND:539-86-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07600 "KEGG COMPOUND"
relationship: has_role CHEBI:33282
is_a: CHEBI:35813

[Term]
id: CHEBI:47807
name: sulforaphane
alt_id: CHEBI:175869
def: "A sulfoxide that has formula C6H11NOS2." []
synonym: "Sulforaphane" EXACT [ChemIDplus:]
synonym: "4-isothiocyanatobutyl methyl sulfoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulforafan" EXACT [ChemIDplus:]
synonym: "1-isothiocyanato-4-(methylsulfinyl)butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:]
synonym: "CS(=O)CCCCN=C=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUVMJBTUFCVSAD-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4478-93-7 "CAS Registry Number"
xref: Beilstein:1723237 "Beilstein Registry Number"
is_a: CHEBI:35813

[Term]
id: CHEBI:47808
name: (R)-sulforaphane
alt_id: CHEBI:312953
def: "Naturally occurring compound found in brocolli that acts as a potent inducer of phase II detoxification enzymes." []
synonym: "4-Methylsulfinylbutyl isothiocyanate" EXACT [ChemIDplus:]
synonym: "L-Sulforaphane" EXACT [ChemIDplus:]
synonym: "4-isothiocyanatobutyl methyl (R)-sulfoxide" EXACT [IUPAC:]
synonym: "(R)-1-isothiocyanato-4-(methylsulfinyl)butane" EXACT [ChemIDplus:]
synonym: "1-isothiocyanato-4-[(R)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:]
synonym: "C[S@@](=O)CCCCN=C=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUVMJBTUFCVSAD-SNVBAGLBBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723238 "Beilstein Registry Number"
xref: ChemIDplus:142825-10-3 "CAS Registry Number"
is_a: CHEBI:47807
relationship: is_enantiomer_of CHEBI:47809

[Term]
id: CHEBI:47809
name: (S)-sulforaphane
def: "A sulforaphane that has formula C6H11NOS2." []
synonym: "4-isothiocyanatobutyl methyl (S)-sulfoxide" EXACT [IUPAC:]
synonym: "1-isothiocyanato-4-[(S)-methylsulfinyl]butane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H11NOS2" RELATED FORMULA [ChEBI:]
synonym: "C[S@](=O)CCCCN=C=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SUVMJBTUFCVSAD-JTQLQIEIBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1723239 "Beilstein Registry Number"
is_a: CHEBI:47807
relationship: is_enantiomer_of CHEBI:47808

[Term]
id: CHEBI:28262
name: dimethyl sulfoxide
alt_id: CHEBI:4612
alt_id: CHEBI:110009
alt_id: CHEBI:23801
alt_id: CHEBI:42138
def: "A 2-carbon sulfoxide in which the sulfur atom has two methyl substituents." []
synonym: "dmso" EXACT [IUPAC:]
synonym: "(methanesulfinyl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyl sulphoxide" EXACT [ChemIDplus:]
synonym: "S(O)Me2" EXACT [ChEBI:]
synonym: "dimethyl sulfoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylsulfoxyde" EXACT INN [ChemIDplus:]
synonym: "dimethyl sulfoxide" RELATED INN [ChemIDplus:]
synonym: "dimethyl sulfur oxide" EXACT [NIST Chemistry WebBook:]
synonym: "(CH3)2SO" EXACT [NIST Chemistry WebBook:]
synonym: "Dimethylsulfoxid" EXACT [ChEBI:]
synonym: "dimethyli sulfoxidum" EXACT INN [ChemIDplus:]
synonym: "dimetil sulfoxido" EXACT INN [ChemIDplus:]
synonym: "methylsulfinylmethane" EXACT [ChemIDplus:]
synonym: "sulfinylbis(methane)" EXACT [ChemIDplus:]
synonym: "DMSO" EXACT [KEGG COMPOUND:]
synonym: "Dimethyl sulfoxide" EXACT [KEGG COMPOUND:]
synonym: "DIMETHYL SULFOXIDE" EXACT [MSDchem:]
synonym: "C2H6OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6OS/c1-4(2)3/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11350866 "PubMed citation"
xref: Gmelin:1556 "Gmelin Registry Number"
xref: ChemIDplus:67-68-5 "CAS Registry Number"
xref: DrugBank:DB01093 "DrugBank"
xref: KEGG DRUG:D01043 "KEGG DRUG"
xref: Beilstein:506008 "Beilstein Registry Number"
xref: CiteXplore:15588915 "PubMed citation"
xref: NIST Chemistry WebBook:67-68-5 "CAS Registry Number"
xref: KEGG COMPOUND:C11143 "KEGG COMPOUND"
xref: KEGG COMPOUND:67-68-5 "CAS Registry Number"
xref: UM-BBD:c0236 "UM-BBD compID"
xref: MSDchem:DMS "MSDchem"
relationship: has_role CHEBI:48358
is_a: CHEBI:35813
relationship: has_role CHEBI:22333

[Term]
id: CHEBI:35850
name: sulfone
def: "Compounds having the structure RS(=O)2R (R =/= H)." []
synonym: "sulfones" EXACT [ChEBI:]
synonym: "sulfone" EXACT [ChEBI:]
is_a: CHEBI:33261

[Term]
id: CHEBI:9349
name: sulfonyldimethane
alt_id: CHEBI:133725
def: "A sulfone that has formula C2H6O2S." []
synonym: "methylsulfonylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "sulfonyldimethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethyl sulfone" EXACT [IUPAC:]
synonym: "Sulfonylbismethane" EXACT [KEGG COMPOUND:]
synonym: "sulphonylbismethane" EXACT [NIST Chemistry WebBook:]
synonym: "dimethyl sulphone" EXACT [ChemIDplus:]
synonym: "Dimethyl sulfone" EXACT [KEGG COMPOUND:]
synonym: "C2H6O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CS(C)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O2S/c1-5(2,3)4/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHVIBTZHLRERCL-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11142 "KEGG COMPOUND"
xref: Gmelin:130437 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:67-71-0 "CAS Registry Number"
xref: KEGG COMPOUND:67-71-0 "CAS Registry Number"
xref: ChemIDplus:67-71-0 "CAS Registry Number"
xref: Beilstein:1737717 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Vinyl sulfone" EXACT [ChemIDplus:]
synonym: "Bis(ethenyl)sulfone" EXACT [ChemIDplus:]
synonym: "Divinyl sulphone" EXACT [ChemIDplus:]
synonym: "1,1'-Sulphonylbisethene" EXACT [NIST Chemistry WebBook:]
synonym: "(CH2=CH)2SO2" EXACT [NIST Chemistry WebBook:]
synonym: "1-(Vinylsulfonyl)ethylene" EXACT [NIST Chemistry WebBook:]
synonym: "Ethenesulfonyl-ethene" EXACT [ChEMBL:]
synonym: "C4H6O2S" RELATED FORMULA [ChEBI:]
synonym: "C=CS(=O)(=O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFOSIXZFDONLBT-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:558721 "Gmelin Registry Number"
xref: ChemIDplus:77-77-0 "CAS Registry Number"
xref: CiteXplore:11696055 "PubMed citation"
xref: Beilstein:1071329 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:77-77-0 "CAS Registry Number"
xref: ChEMBL:12639572 "PubMed citation"
is_a: CHEBI:35850
relationship: has_role CHEBI:50684

[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" EXACT [ChEBI:]
synonym: "organosulfinic acid" EXACT [ChEBI:]
synonym: "organosulfinic acids" EXACT [ChEBI:]
synonym: "OS([*])=O" EXACT 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" EXACT [KEGG COMPOUND:]
synonym: "2'-Hydroxybiphenyl-2-sulfinate" EXACT [KEGG COMPOUND:]
synonym: "C12H10O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1ccccc1S(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPKSNFTYZHYEKV-YHMJCDSICI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06742 "KEGG COMPOUND"
xref: Beilstein:4427340 "Beilstein Registry Number"
xref: KEGG COMPOUND:77136-31-3 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "benzenesulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H6O2S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEHKKBHWRAXMCH-QDQILVOLCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:618-41-7 "CAS Registry Number"
xref: ChemIDplus:618-41-7 "CAS Registry Number"
xref: Beilstein:636331 "Beilstein Registry Number"
xref: Gmelin:27300 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H3,7,8)/f/h7H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANLJRIKAGKTCET-KDOJDUBTCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:6382590 "Beilstein Registry Number"
is_a: CHEBI:35360
relationship: has_functional_parent CHEBI:32404

[Term]
id: CHEBI:37794
name: aminosulfinic acid
def: "Organosulfinic acids containing one or more amino groups." []
synonym: "aminosulfinic acids" EXACT [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 that has formula C2H7NO2S." []
synonym: "2-aminoethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypotaurine" EXACT [UniProt:]
synonym: "Hypotaurine" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoethanesulfinic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H7NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCS(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVIUBCNYACGLLV-JLSKMEETCD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:300-84-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00519 "KEGG COMPOUND"
xref: ChemIDplus:300-84-5 "CAS Registry Number"
is_a: CHEBI:37794

[Term]
id: CHEBI:16209
name: hypotaurocyamine
alt_id: CHEBI:14430
alt_id: CHEBI:5840
synonym: "2-guanidinoethanesulfinic acid" EXACT [ChEBI:]
synonym: "2-(carbamimidamido)ethanesulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hypotaurocyamine" EXACT [KEGG COMPOUND:]
synonym: "C3H9N3O2S" RELATED FORMULA [ChEBI:]
synonym: "NC(=N)NCCS(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6)/f/h4,6-7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYRKWKDNGQIWHP-AQBJKXLCCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2355606 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02419 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16668

[Term]
id: CHEBI:32989
name: N(omega)-phosphohypotaurocyamine
alt_id: CHEBI:21444
alt_id: CHEBI:12678
alt_id: CHEBI:7332
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" EXACT [KEGG COMPOUND:]
synonym: "C3H10N3O5PS" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)CCNC(=N)NP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h4-8,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGZSALVJNJADDS-QWTUIDTQCN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03624 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16209
is_a: CHEBI:17102
relationship: is_conjugate_acid_of CHEBI:58652

[Term]
id: CHEBI:25704
name: organic sulfate
def: "Compounds of the general formula SO3HOR where R is an organyl group" []
synonym: "organic sulfates" EXACT [ChEBI:]
synonym: "organic sulfates" EXACT [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" EXACT [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" EXACT [ChemIDplus:]
synonym: "monododecyl hydrogen sulfate" EXACT [ChemIDplus:]
synonym: "lauryl sulfuric acid" EXACT [ChemIDplus:]
synonym: "dodecyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DODECYL SULFATE" EXACT [MSDchem:]
synonym: "C12H26O4S" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCOS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MOTZDAYCYVMXPC-NDKGDYFDCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:220505 "Gmelin Registry Number"
xref: ChemIDplus:1710530 "Beilstein Registry Number"
xref: ChemIDplus:151-41-7 "CAS Registry Number"
xref: MSDchem:SDS "MSDchem"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Dimethyl sulphate" EXACT [ChemIDplus:]
synonym: "Sulfato de dimetilo" EXACT [ChemIDplus:]
synonym: "Sulfuric acid, dimethyl ester" EXACT [SUBMITTER:]
synonym: "Dimethoxysulfone" EXACT [NIST Chemistry WebBook:]
synonym: "Sulfate dimethylique" EXACT [ChemIDplus:]
synonym: "dimethyl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethyl monosulfate" EXACT [ChemIDplus:]
synonym: "Sulfuric acid dimethyl ester" EXACT [ChEMBL:]
synonym: "C2H6O4S" RELATED FORMULA [ChEBI:]
synonym: "COS(=O)(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VAYGXNSJCAHWJZ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:635994 "Beilstein Registry Number"
xref: ChemIDplus:77-78-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:77-78-1 "CAS Registry Number"
xref: ChEMBL:2299638 "PubMed citation"
is_a: CHEBI:29281
relationship: has_role CHEBI:22333
relationship: has_role CHEBI:35705

[Term]
id: CHEBI:17760
name: methyl sulfate
alt_id: CHEBI:6982
alt_id: CHEBI:25259
alt_id: CHEBI:14615
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" EXACT [KEGG COMPOUND:]
synonym: "monomethyl sulfate" EXACT [UniProt:]
synonym: "CH4O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JZMJDSHXVKJFKW-QEZKKOIZCC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02704 "KEGG COMPOUND"
xref: KEGG COMPOUND:75-93-4 "CAS Registry Number"
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:2860
alt_id: CHEBI:22643
alt_id: CHEBI:13216
alt_id: CHEBI:13826
synonym: "aryl sulfates" EXACT [ChEBI:]
synonym: "aryl sulfate" EXACT [UniProt:]
is_a: CHEBI:25704
is_a: CHEBI:26819

[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" EXACT [ChemIDplus:]
synonym: "phenyl hydrogen sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenol sulfate" EXACT [KEGG COMPOUND:]
synonym: "C6H6O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)Oc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTYRPMDGLDAWRQ-QDQILVOLCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:937-34-8 "CAS Registry Number"
xref: Beilstein:2047161 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02180 "KEGG COMPOUND"
xref: KEGG COMPOUND:937-34-8 "CAS Registry Number"
relationship: has_functional_parent CHEBI:15882
is_a: CHEBI:37919

[Term]
id: CHEBI:25964
name: phenanthryl monosulfate
synonym: "phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthryl monosulfates" EXACT [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" EXACT [UM-BBD:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1cccc2c1ccc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H9O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSLTXOSGWUKDQR-DSERVMBLCH" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0535 "UM-BBD compID"
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" EXACT [UM-BBD:]
synonym: "2-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc2c(ccc3ccccc23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H9O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCNZBVHCFDPEAJ-DSERVMBLCB" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0537 "UM-BBD compID"
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" EXACT [UM-BBD:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H9O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFCZQECVFFVKDE-DSERVMBLCG" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0538 "UM-BBD compID"
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" EXACT [UM-BBD:]
synonym: "4-phenanthryl sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1cccc2ccc3ccccc3c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H9O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGHHMZVUHHGUQB-DSERVMBLCG" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0539 "UM-BBD compID"
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" EXACT [UM-BBD:]
synonym: "C14H9O4S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1cc2ccccc2c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H9O4S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOZPSKKPTONSSV-DSERVMBLCK" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0529 "UM-BBD compID"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KSLTXOSGWUKDQR-YAQRNVERCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2537488 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCNZBVHCFDPEAJ-YAQRNVERCS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2536510 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFCZQECVFFVKDE-YAQRNVERCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2537525 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGHHMZVUHHGUQB-YAQRNVERCX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2537431 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOZPSKKPTONSSV-YAQRNVERCB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2288929 "Beilstein Registry Number"
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" EXACT [UM-BBD:]
synonym: "phenanthrene-3,4-diyl bissulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-phenanthryl-disulfate" EXACT [UM-BBD:]
synonym: "C14H8O8S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)Oc1ccc2ccc3ccccc3c2c1OS([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H8O8S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GSZDNVOCMMHYTL-JVHZBXFJCQ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0528 "UM-BBD compID"
is_a: CHEBI:25958
relationship: has_functional_parent CHEBI:16760

[Term]
id: CHEBI:25956
name: 9,10-phenanthrenediyl bissulfate
def: "A phenanthrenediyl bissulfate that has formula C14H8O8S2." []
synonym: "9,10-phenanthryl-disulfate" EXACT [UM-BBD:]
synonym: "phenanthrene-9,10-dihydrodiolsulfate conjugate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H8O8S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTIHMYOACRETPQ-JVHZBXFJCM" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0530 "UM-BBD compID"
is_a: CHEBI:25958
relationship: has_functional_parent CHEBI:20814

[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" EXACT [ChemIDplus:]
synonym: "4-nitrophenyl sulfate" EXACT [ChemIDplus:]
synonym: "para-nitrophenyl sulfate" EXACT [ChemIDplus:]
synonym: "p-nitrophenol sulfate" EXACT [ChemIDplus:]
synonym: "sulfuric acid mono(4-nitrophenyl) ester" EXACT [ChemIDplus:]
synonym: "C6H5NO6S" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)Oc1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JBGHTSSFSSUKLR-KZFATGLACI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1080-04-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:16836
is_a: CHEBI:37919

[Term]
id: CHEBI:37839
name: heterocyclyl sulfate
synonym: "heterocyclyl sulfates" EXACT [ChEBI:]
is_a: CHEBI:25704
is_a: CHEBI:26819

[Term]
id: CHEBI:37862
name: O-sulfoamino acid
synonym: "O-sulfoamino acids" EXACT [ChEBI:]
is_a: CHEBI:25704
is_a: CHEBI:26819

[Term]
id: CHEBI:37875
name: acyl sulfate
synonym: "acyl sulfates" EXACT [ChEBI:]
is_a: CHEBI:37787
is_a: CHEBI:25704

[Term]
id: CHEBI:38084
name: sulfoximide
def: "Compounds having the structure RS(=O)=NR." []
synonym: "sulfoximides" RELATED [ChEBI:]
synonym: "sulfoximines" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11NOS/c1-11(2,10)9-8-6-4-3-5-7-8/h3-7H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXXZSRYALZVKCF-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2082228 "Beilstein Registry Number"
is_a: CHEBI:38084

[Term]
id: CHEBI:39189
name: organosulfur pesticide
is_a: CHEBI:33261
relationship: has_role CHEBI:25944

[Term]
id: CHEBI:39190
name: organosulfur insecticide
is_a: CHEBI:39189
relationship: has_role CHEBI:24852

[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: "S,S'-(2-(dimethylamino)trimethylene)bis(benzenethiosulfonate)" EXACT [ChemIDplus:]
synonym: "thiobenzenesulfonic acid S,S'-(2-(dimethylamino)trimethylene) ester" EXACT [ChemIDplus:]
synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] dibenzenesulfonothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl)dibenzenesulfothioate" EXACT [ChemIDplus:]
synonym: "nereistoxin dibenzenesulfonate" EXACT [ChemIDplus:]
synonym: "Bensultap" EXACT [ChemIDplus:]
synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulfonate)" EXACT [ChemIDplus:]
synonym: "S,S'-2-dimethylaminotrimethylene di(benzenethiosulphonate)" EXACT [ChemIDplus:]
synonym: "C17H21NO4S4" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFXPPSKYMBTNAV-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17606-31-4 "CAS Registry Number"
xref: ChemIDplus:2228033 "Beilstein Registry Number"
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: "1,3-di(carbamoylthio)-2-dimethylaminopropane" EXACT [ChemIDplus:]
synonym: "carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester" EXACT [ChemIDplus:]
synonym: "S,S'-[2-(dimethylamino)propane-1,3-diyl] bis(thiocarbamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "S,S'-(2-dimethylaminotrimethylene) bis(thiocarbamate)" EXACT [ChemIDplus:]
synonym: "1,3-bis(carbamoylthio)-2-(N,N-dimethylamino)propane" EXACT [ChemIDplus:]
synonym: "2-dimethylamino-1,3-bis(carbamoylthio)propane" EXACT [ChemIDplus:]
synonym: "S,S'-(2-(dimethylamino)-1,3-propanediyl) dicarbamothioate" EXACT [ChemIDplus:]
synonym: "C7H15N3O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)C(CSC(N)=O)CSC(N)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h8-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IRUJZVNXZWPBMU-SPRAGNMICN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11080 "KEGG COMPOUND"
xref: KEGG COMPOUND:15263-53-3 "CAS Registry Number"
xref: ChemIDplus:15263-53-3 "CAS Registry Number"
xref: ChemIDplus:1954913 "Beilstein Registry Number"
is_a: CHEBI:39191

[Term]
id: CHEBI:39199
name: thiosultap
synonym: "CN(C)C(CSS(O)(=O)=O)CSS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYNKFIVDSJSNGL-BVBTXPNWCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:39191

[Term]
id: CHEBI:39298
name: organosulfur acaricide
is_a: CHEBI:39189
relationship: has_role CHEBI:22153

[Term]
id: CHEBI:35489
name: organic disulfide
def: "Compounds of structure RSSR in which R and R' are organic groups." []
synonym: "organic disulfides" EXACT [ChEBI:]
synonym: "disulfides" EXACT IUPAC_NAME [IUPAC:]
synonym: "[*]SS[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33261
is_a: CHEBI:48343

[Term]
id: CHEBI:4488
name: diallyl disulfide
alt_id: CHEBI:387268
def: "An organic disulfide that has formula C6H10S2." []
synonym: "2-propenyl disulphide" EXACT [NIST Chemistry WebBook:]
synonym: "3-(allyldisulfanyl)-1-propene" EXACT [NIST Chemistry WebBook:]
synonym: "Diallyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "4,5-dithia-1,7-octadiene" EXACT [NIST Chemistry WebBook:]
synonym: "3,3'-disulfanediylbis(prop-1-ene)" EXACT [IUPAC:]
synonym: "diallyl disulphide" EXACT [NIST Chemistry WebBook:]
synonym: "3-(prop-2-en-1-yldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,3'-dithiobis(prop-1-ene)" EXACT [ChEBI:]
synonym: "allyl disulfide" EXACT [NIST Chemistry WebBook:]
synonym: "C6H10S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C=CCSSCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFRGXCVKLLPLIP-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2179-57-9 "CAS Registry Number"
xref: ChemIDplus:2179-57-9 "CAS Registry Number"
xref: Gmelin:217847 "Gmelin Registry Number"
xref: ChemIDplus:1699241 "Beilstein Registry Number"
xref: KEGG COMPOUND:2179-57-9 "CAS Registry Number"
xref: KEGG COMPOUND:C08369 "KEGG COMPOUND"
is_a: CHEBI:35489

[Term]
id: CHEBI:4608
name: dimethyl disulfide
def: "An organic disulfide that has formula C2H6S2." []
synonym: "2,3-dithiabutane" EXACT [ChemIDplus:]
synonym: "Methyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "dimethyl disulphide" EXACT [NIST Chemistry WebBook:]
synonym: "dimethyldisulfide" EXACT [ChemIDplus:]
synonym: "Dimethyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "(methyldisulfanyl)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSSC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6S2/c1-3-4-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQOXQRCZOLPYPM-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:624-92-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08371 "KEGG COMPOUND"
xref: KEGG COMPOUND:624-92-0 "CAS Registry Number"
xref: ChemIDplus:624-92-0 "CAS Registry Number"
xref: Beilstein:1730824 "Beilstein Registry Number"
xref: Gmelin:1581 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "dipropyl disulphide" EXACT [NIST Chemistry WebBook:]
synonym: "propyl disulfide" EXACT [NIST Chemistry WebBook:]
synonym: "1-(propyldisulfanyl)propane" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dithiaoctane" EXACT [NIST Chemistry WebBook:]
synonym: "Dipropyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "n-Propyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "di-n-propyl disulfide" EXACT [ChemIDplus:]
synonym: "C6H14S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCSSCCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALVPFGSHPUPROW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:969200 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08373 "KEGG COMPOUND"
xref: KEGG COMPOUND:629-19-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:629-19-6 "CAS Registry Number"
xref: Gmelin:142203 "Gmelin Registry Number"
xref: ChemIDplus:629-19-6 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "2,2'-disulfanediyldiethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-dithiobisethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dithiodiethanol" EXACT [NIST Chemistry WebBook:]
synonym: "3,4-dithia-1,6-hexanediol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-hydroxyethyl disulfide" EXACT [ChemIDplus:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "OCCSSCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYNFOMQIXZUKRK-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: MSDchem:HED "MSDchem"
xref: NIST Chemistry WebBook:1892-29-1 "CAS Registry Number"
xref: ChemIDplus:1735851 "Beilstein Registry Number"
xref: Gmelin:2928 "Gmelin Registry Number"
xref: ChemIDplus:1892-29-1 "CAS Registry Number"
is_a: CHEBI:35489

[Term]
id: CHEBI:4659
name: disulfiram
alt_id: CHEBI:194571
def: "An organic disulfide that has formula C10H20N2S4." []
synonym: "Antabuse (TN)" EXACT [KEGG DRUG:]
synonym: "tetraethylthiuram disulfide" EXACT [ChemIDplus:]
synonym: "1,1'-dithiobis(N,N-diethylthioformamide)" EXACT [ChemIDplus:]
synonym: "tetraethylthiuram disulphide" EXACT [NIST Chemistry WebBook:]
synonym: "tetraethylthioperoxydicarbonic diamide" EXACT [ChemIDplus:]
synonym: "bis(diethylthiocarbamoyl) disulfide" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H20N2S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)C(=S)SSC(=S)N(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUZONCFQVSMFAP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00131 "KEGG DRUG"
xref: ChemIDplus:97-77-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:97-77-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01692 "KEGG COMPOUND"
xref: KEGG COMPOUND:97-77-8 "CAS Registry Number"
relationship: has_role CHEBI:35487
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" EXACT [ChemIDplus:]
synonym: "3-(methyldithio)prop-1-ene" EXACT [ChEBI:]
synonym: "3-(methyldisulfanyl)prop-1-ene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,5-dithia-1-hexene" EXACT [NIST Chemistry WebBook:]
synonym: "methylallyl disulphide" EXACT [NIST Chemistry WebBook:]
synonym: "3-(methyldisulfanyl)-1-propene" EXACT [NIST Chemistry WebBook:]
synonym: "allyl methyl disulphide" EXACT [NIST Chemistry WebBook:]
synonym: "Methyl allyl disulfide" EXACT [KEGG COMPOUND:]
synonym: "C4H8S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CSSCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2179-58-0 "CAS Registry Number"
xref: Beilstein:2070522 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08383 "KEGG COMPOUND"
xref: KEGG COMPOUND:2179-58-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:2179-58-0 "CAS Registry Number"
is_a: CHEBI:35489

[Term]
id: CHEBI:30063
name: thiocyanogen
def: "A pseudohalogen that has formula C2N2S2." []
synonym: "NCSSCN" EXACT [IUPAC:]
synonym: "dicyano disulfide" EXACT [ChemIDplus:]
synonym: "(SCN)2" EXACT [ChEBI:]
synonym: "thiocyanogen" EXACT [NIST Chemistry WebBook:]
synonym: "Dirhodan" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2N2S2/c3-1-5-6-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTMHTVJOHYTUHE-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:505-14-6 "CAS Registry Number"
xref: Gmelin:49510 "Gmelin Registry Number"
xref: ChemIDplus:505-14-6 "CAS Registry Number"
xref: Beilstein:1740308 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "H2O2S2" RELATED FORMULA [ChEBI:]
synonym: "OSSO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-3-4-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JARODAOQOSWMRF-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:164020 "Gmelin Registry Number"
is_a: CHEBI:35489
relationship: is_conjugate_acid_of CHEBI:35922

[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" EXACT [ChemIDplus:]
synonym: "Carbon monosulfide" EXACT [NIST Chemistry WebBook:]
synonym: "CS" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[S+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CS/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXHPZXWIPWDXHJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2944-05-0 "CAS Registry Number"
xref: Beilstein:1697516 "Beilstein Registry Number"
xref: Gmelin:648 "Gmelin Registry Number"
xref: Beilstein:1918616 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2944-05-0 "CAS Registry Number"
is_a: CHEBI:33261

[Term]
id: CHEBI:52221
name: isothiocyanate
alt_id: CHEBI:24929
alt_id: CHEBI:24927
is_a: CHEBI:33261
relationship: has_functional_parent CHEBI:24928

[Term]
id: CHEBI:17484
name: benzyl isothiocyanate
alt_id: CHEBI:13889
alt_id: CHEBI:3054
alt_id: CHEBI:22745
alt_id: CHEBI:184641
def: "An isothiocyanate that has formula C8H7NS." []
synonym: "alpha-isothiocyanatotoluene" EXACT [NIST Chemistry WebBook:]
synonym: "Benzylsenfoel" EXACT [NIST Chemistry WebBook:]
synonym: "Isothiocyanic acid, benzyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "(isothiocyanatomethyl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzyl isothiocyanate" EXACT [UniProt:]
synonym: "Benzyl isothiocyanate" EXACT [KEGG COMPOUND:]
synonym: "C8H7NS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "S=C=NCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDKCFLQDBWCQCV-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:622-78-6 "CAS Registry Number"
xref: ChemIDplus:622-78-6 "CAS Registry Number"
xref: Beilstein:386135 "Beilstein Registry Number"
xref: KEGG COMPOUND:622-78-6 "CAS Registry Number"
xref: KEGG COMPOUND:C03098 "KEGG COMPOUND"
is_a: CHEBI:52221
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:50534
name: butyl isothiocyanate
synonym: "CCCCN=C=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIMQQADUEULBSO-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52221

[Term]
id: CHEBI:52470
name: organothiolate
def: "A compound of the general formula M-SR where R is an organyl group." []
synonym: "organo-thiolates" EXACT [ChEBI:]
synonym: "organothiolates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H17N.2C10H15.C6H5S.U/h;;;7h;/q;;;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEOYTEXAPNFGHU-KMSDABAACT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37587
is_a: CHEBI:52470

[Term]
id: CHEBI:23012
name: carbon disulfide
def: "An organosulfur compound that has formula CS2." []
synonym: "carbon disulfide" EXACT [ChEBI:]
synonym: "Carbon disulfide" EXACT [NIST Chemistry WebBook:]
synonym: "carbon disulphide" EXACT [ChEBI:]
synonym: "CS2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CS2/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGJOPFRUJISHPQ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:75-15-0 "CAS Registry Number"
xref: ChEBI:c0561 "UM-BBD compID"
xref: ChemIDplus:75-15-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C(O)S" EXACT [IUPAC:]
synonym: "carbonyl sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=C=S" EXACT [ChEBI:]
synonym: "Carbonyl sulfide" EXACT [KEGG COMPOUND:]
synonym: "carbonyl sulfide" EXACT [UniProt:]
synonym: "COS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/COS/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJWKPURADFRFRB-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:463-58-1 "CAS Registry Number"
xref: ChemIDplus:463-58-1 "CAS Registry Number"
xref: ChEBI:c0562 "UM-BBD compID"
xref: KEGG COMPOUND:C07331 "KEGG COMPOUND"
xref: KEGG COMPOUND:463-58-1 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
synonym: "organoselenates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H17N.2C10H15.C6H5Se.U/h;;;7h;/q;;;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGQZZLHXZFBICP-KODLVVOLCR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:52466
is_a: CHEBI:37587

[Term]
id: CHEBI:36963
name: organooxygen compound
def: "An organooxygen compound is a compound containing at least one carbon-oxygen bond." []
synonym: "organooxygen compound" EXACT [ChEBI:]
synonym: "organooxygen compounds" EXACT [ChEBI:]
is_a: CHEBI:36962
is_a: CHEBI:25806

[Term]
id: CHEBI:23014
name: carbon oxide
synonym: "oxides of carbon" EXACT [ChEBI:]
synonym: "carbon oxides" EXACT [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]" EXACT [MolBase:]
synonym: "CO(2)" EXACT [UniProt:]
synonym: "carbon dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonic anhydride" EXACT [UM-BBD:]
synonym: "dioxidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "CARBON DIOXIDE" EXACT [MSDchem:]
synonym: "CO2" EXACT [KEGG COMPOUND:]
synonym: "Carbon dioxide" EXACT [KEGG COMPOUND:]
synonym: "CO2" EXACT [UniProt:]
synonym: "CO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CO2/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CURLTUGMZLYLDI-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:124-38-9 "CAS Registry Number"
xref: Gmelin:989 "Gmelin Registry Number"
xref: UM-BBD:c0131 "UM-BBD compID"
xref: ChemIDplus:124-38-9 "CAS Registry Number"
xref: MolBase:752 "MolBase"
xref: Beilstein:1900390 "Beilstein Registry Number"
xref: MSDchem:CO2 "MSDchem"
xref: KEGG COMPOUND:124-38-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00011 "KEGG COMPOUND"
is_a: CHEBI:23014

[Term]
id: CHEBI:17245
name: carbon monoxide
alt_id: CHEBI:3282
alt_id: CHEBI:41526
alt_id: CHEBI:23013
alt_id: CHEBI:13281
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]" EXACT [MolBase:]
synonym: "C#O" EXACT [ChEBI:]
synonym: "carbon monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO" RELATED [KEGG COMPOUND:]
synonym: "Carbon monoxide" EXACT [KEGG COMPOUND:]
synonym: "CARBON MONOXIDE" EXACT [MSDchem:]
synonym: "CO" RELATED [UniProt:]
synonym: "CO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[C-]#[O+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CO/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UGFAIRIUMAVXCW-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3587264 "Beilstein Registry Number"
xref: ChemIDplus:630-08-0 "CAS Registry Number"
xref: Beilstein:1900508 "Beilstein Registry Number"
xref: MolBase:753 "MolBase"
xref: NIST Chemistry WebBook:630-08-0 "CAS Registry Number"
xref: Gmelin:421 "Gmelin Registry Number"
xref: Beilstein:3535285 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00237 "KEGG COMPOUND"
xref: MSDchem:CMO "MSDchem"
xref: ChEBI:c0369 "UM-BBD compID"
is_a: CHEBI:23014
relationship: has_role CHEBI:25355

[Term]
id: CHEBI:29334
name: oxidocarbon(2+)
def: "A carbon oxide that has formula CO." []
synonym: "CO(2+)" EXACT [IUPAC:]
synonym: "carbon monoxide, ion(2+)" EXACT [ChemIDplus:]
synonym: "[CO](2+)" EXACT [ChEBI:]
synonym: "oxidocarbon(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CO" RELATED FORMULA [ChEBI:]
synonym: "[C+]#[O+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CO/c1-2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIWKMQMGNDUSPV-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:423 "Gmelin Registry Number"
xref: ChemIDplus:15581-40-5 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3O2/c4-2-1-3-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNEVIACKFGQMHB-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:504-64-3 "CAS Registry Number"
xref: ChemIDplus:504-64-3 "CAS Registry Number"
is_a: CHEBI:23014

[Term]
id: CHEBI:29326
name: hydroxidooxidocarbon(.)
def: "A carbon oxide that has formula CHO2." []
synonym: "hydroxycarbonyl" EXACT [ChEBI:]
synonym: "HOCO(.)" EXACT [IUPAC:]
synonym: "hydrocarboxyl radical" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHO2/c2-1-3/h(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORTFAQDWJHRMNX-QEZKKOIZCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2564-86-5 "CAS Registry Number"
xref: Beilstein:1901013 "Beilstein Registry Number"
is_a: CHEBI:23014

[Term]
id: CHEBI:35605
name: carbon oxoacid
synonym: "carbon oxoacids" EXACT [ChEBI:]
synonym: "oxoacids of carbon" EXACT [ChEBI:]
is_a: CHEBI:24833
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(.)" EXACT [IUPAC:]
synonym: "HOOCO(.)" EXACT [ChEBI:]
synonym: "(hydridodioxido)oxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OO[C]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHO3/c2-1-4-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCHWFRYSQGPDFR-UHFFFAOYAB" EXACT 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(.)" EXACT [IUPAC:]
synonym: "(HOCO2)(.)" EXACT [ChEBI:]
synonym: "hydroxidodioxidocarbon(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OC([O])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHO3/c2-1(3)4/h(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHUXMBYIONRQQX-QEZKKOIZCE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35605
relationship: is_conjugate_acid_of CHEBI:29376

[Term]
id: CHEBI:495639
name: o-phthalaldehydic acid
alt_id: CHEBI:52437
synonym: "OC1OC(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKNKNWJNCOJPLI-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35605

[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" EXACT [ChEBI:]
synonym: "peroxols" RELATED [ChEBI:]
synonym: "hydroperoxides" RELATED [IUPAC:]
synonym: "peroxols" EXACT IUPAC_NAME [IUPAC:]
synonym: "RO2H" RELATED FORMULA [ChEBI:]
synonym: "OO[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:35923
is_a: CHEBI:36963
is_a: CHEBI:37863

[Term]
id: CHEBI:25644
name: octyl hydroperoxide
def: "A peroxol that has formula C8H18O2." []
synonym: "octaneperoxol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-octyl hydroperoxide" EXACT [UM-BBD:]
synonym: "n-octyl hydroperoxide" EXACT [UM-BBD:]
synonym: "octyl hydroperoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "octane hydroperoxide" EXACT [UM-BBD:]
synonym: "C8H18O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCOO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O2/c1-2-3-4-5-6-7-8-10-9/h9H,2-8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BESWQAXCVAOXFV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0608 "UM-BBD compID"
xref: Beilstein:1698104 "Beilstein Registry Number"
xref: UM-BBD:7530-07-6 "CAS Registry Number"
is_a: CHEBI:35924

[Term]
id: CHEBI:37863
name: chalcoperoxol
is_a: CHEBI:36962

[Term]
id: CHEBI:37864
name: thioperoxol
synonym: "organic thiohydroperoxides" EXACT [ChEBI:]
synonym: "thioperoxols" EXACT IUPAC_NAME [IUPAC:]
synonym: "thioperoxols" RELATED [ChEBI:]
synonym: "thiohydroperoxides" EXACT [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: "chalcogenate" EXACT [ChEBI:]
synonym: "organochalcogenates" EXACT [ChEBI:]
synonym: "organo-chalcogenate" EXACT [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" EXACT [ChEBI:]
synonym: "tellurates" EXACT [ChEBI:]
synonym: "organo-tellurates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H17N.2C10H15.C6H5Te.U/h;;;7h;/q;;;-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPDSIHOQFFKKDR-VXNTWWJUCE" EXACT 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" EXACT [MSDchem:]
synonym: "1-methylcyclopentanecarboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H12O2" RELATED FORMULA [ChEBI:]
synonym: "CC1(CCCC1)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNIBBVOEXUQHFF-FZOZFQFYCC" EXACT InChIKey [ChEBI:]
xref: MSDchem:CCM "MSDchem"
xref: ChemIDplus:5217-05-0 "CAS Registry Number"
xref: Beilstein:2205446 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:5217-05-0 "CAS Registry Number"
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
is_a: CHEBI:51455

[Term]
id: CHEBI:33832
name: organic cyclic compound
synonym: "organic cyclic compounds" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "benzenoid compound" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPDDFIBFWKUENN-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:8621165 "Beilstein Registry Number"
xref: ChEBI:c0445 "UM-BBD compID"
xref: KEGG COMPOUND:C08061 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:16205
is_a: CHEBI:22496

[Term]
id: CHEBI:1784
name: biphenyl-4-amine
alt_id: CHEBI:162770
def: "An aminobiphenyl that has formula C12H11N." []
synonym: "4-aminodiphenyl" EXACT [ChemIDplus:]
synonym: "p-xenylamine" EXACT [ChemIDplus:]
synonym: "paraaminodiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-aminodiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "4-Aminobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "biphenyl-4-ylamine" EXACT [NIST Chemistry WebBook:]
synonym: "p-biphenylamine" EXACT [ChemIDplus:]
synonym: "4-amino-1,1'-biphenyl" EXACT [ChemIDplus:]
synonym: "4-biphenylamine" EXACT [ChemIDplus:]
synonym: "p-phenylaniline" EXACT [NIST Chemistry WebBook:]
synonym: "C12H11N" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMVOXQPQNTYEKQ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:386533 "Beilstein Registry Number"
xref: KEGG COMPOUND:92-67-1 "CAS Registry Number"
xref: ChemIDplus:92-67-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:92-67-1 "CAS Registry Number"
xref: Gmelin:365629 "Gmelin Registry Number"
xref: KEGG COMPOUND:C10998 "KEGG COMPOUND"
is_a: CHEBI:22496

[Term]
id: CHEBI:35435
name: 4'-amino-biphenyl-4-ol
synonym: "4'-amino-4-biphenylol" EXACT [ChemIDplus:]
synonym: "4-amino-4'-hydroxybiphenyl" EXACT [ChemIDplus:]
synonym: "4-amino-4'-hydroxybiphenol" EXACT [ChemIDplus:]
synonym: "4'-amino-[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11NO" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)-c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11NO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H,13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQZZZAFQKXTFKH-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1204-79-1 "CAS Registry Number"
relationship: has_functional_parent CHEBI:1784

[Term]
id: CHEBI:16434
name: N-hydroxy-4-acetylaminobiphenyl
alt_id: CHEBI:12600
alt_id: CHEBI:120781
alt_id: CHEBI:7295
alt_id: CHEBI:21735
synonym: "N-Hydroxy-4-acetamidodiphenyl" EXACT [ChemIDplus:]
synonym: "N-Acetyl-4-biphenylhydroxylamine" EXACT [ChemIDplus:]
synonym: "N-Hydroxy-4-acetamidobiphenyl" EXACT [ChemIDplus:]
synonym: "N-([1,1'-biphenyl]-4-yl)-N-hydroxyacetamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Hydroxy-N-4-biphenylacetamide" EXACT [ChemIDplus:]
synonym: "N-4-Biphenylylacetohydroxamic acid" EXACT [ChemIDplus:]
synonym: "N-Hydroxy-4-acetylaminobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)N(O)c1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNHSJQXRZCIATF-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04081 "KEGG COMPOUND"
xref: Beilstein:2807692 "Beilstein Registry Number"
xref: ChemIDplus:4463-22-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:1784

[Term]
id: CHEBI:32649
name: N-hydroxy-4-aminobiphenyl O-glucuronide
synonym: "N-hydroxy-4-aminobiphenyl glucuronide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMRVFYHUKNMTTC-AZMZGOAJDG" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:1784

[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
synonym: "N-hydroxy-4-aminobiphenyl O-acetylated conjugate" EXACT [ChEBI:]
synonym: "O-acetyl-N-([1,1'-biphenyl]-4-yl)hydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-acetoxy-4-aminobiphenyl" EXACT [UniProt:]
synonym: "N-acetyloxy-[1,1'-biphenyl]-4-amine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Acetoxy-4-aminobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C14H13NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=O)ONc1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRUZSSFWZUVQMS-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:119273-47-1 "CAS Registry Number"
xref: Beilstein:3545465 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03621 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:1784

[Term]
id: CHEBI:17097
name: biphenyl
alt_id: CHEBI:3113
alt_id: CHEBI:113725
alt_id: CHEBI:22887
alt_id: CHEBI:13909
def: "A biphenyl that has formula C12H10." []
synonym: "1,1'-biphenyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-Diphenyl" EXACT [KEGG COMPOUND:]
synonym: "1,1'-Biphenyl" EXACT [KEGG COMPOUND:]
synonym: "Phenylbenzene" EXACT [KEGG COMPOUND:]
synonym: "Biphenyl" EXACT [KEGG COMPOUND:]
synonym: "biphenyl" EXACT [UniProt:]
synonym: "C12H10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZUOUZKKEUPVFJK-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1634058 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:92-52-4 "CAS Registry Number"
xref: Gmelin:3808 "Gmelin Registry Number"
xref: ChemIDplus:92-52-4 "CAS Registry Number"
xref: KEGG COMPOUND:C06588 "KEGG COMPOUND"
xref: KEGG COMPOUND:92-52-4 "CAS Registry Number"
xref: ChEBI:c0371 "UM-BBD compID"
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" EXACT [ChemIDplus:]
synonym: "[1,1'-biphenyl]-2,2',3-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-(2-hydroxyphenyl)catechol" EXACT [ChemIDplus:]
synonym: "2,2',3-Trihydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1O)-c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USBNIYMZDQVDSO-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91368-55-7 "CAS Registry Number"
xref: Beilstein:2581185 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03569 "KEGG COMPOUND"
xref: ChEBI:c0040 "UM-BBD compID"
is_a: CHEBI:24681

[Term]
id: CHEBI:28970
name: biphenyl-2,2'-diol
alt_id: CHEBI:19282
alt_id: CHEBI:856
alt_id: CHEBI:404944
def: "A hydroxybiphenyl that has formula C12H10O2." []
synonym: "[1,1'-biphenyl]-2,2'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o,o'-biphenol" EXACT [NIST Chemistry WebBook:]
synonym: "o,o'-dihydroxybiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "o,o'-diphenol" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dihydroxy-1,1'-biphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dihydroxydiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "o-dihydroxydiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-biphenol" EXACT [ChemIDplus:]
synonym: "2,2'-Dihydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IMHDGJOMLMDPJN-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:51261 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1806-29-7 "CAS Registry Number"
xref: ChemIDplus:1806-29-7 "CAS Registry Number"
xref: ChemIDplus:1638363 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03209 "KEGG COMPOUND"
is_a: CHEBI:24681

[Term]
id: CHEBI:16205
name: biphenyl-2,3-diol
alt_id: CHEBI:13910
alt_id: CHEBI:41216
alt_id: CHEBI:11428
alt_id: CHEBI:3114
alt_id: CHEBI:19321
def: "A hydroxybiphenyl that has formula C12H10O2." []
synonym: "[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-biphenyldiol" EXACT [ChemIDplus:]
synonym: "(1,1'-biphenyl)-2,3-diol" EXACT [ChemIDplus:]
synonym: "BIPHENYL-2,3-DIOL" EXACT [MSDchem:]
synonym: "Biphenyl-2,3-diol" EXACT [KEGG COMPOUND:]
synonym: "2,3-Dihydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "3-Phenylcatechol" EXACT [KEGG COMPOUND:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(-c2ccccc2)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKOQAAJBYBTSBS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1133-63-7 "CAS Registry Number"
xref: Beilstein:1869593 "Beilstein Registry Number"
xref: MSDchem:BPY "MSDchem"
xref: KEGG COMPOUND:1133-63-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02526 "KEGG COMPOUND"
xref: ChEBI:c0373 "UM-BBD compID"
is_a: CHEBI:24681

[Term]
id: CHEBI:49512
name: 2'-chlorobiphenyl-2,3-diol
alt_id: CHEBI:49511
alt_id: CHEBI:32919
synonym: "2'-CHLORO-BIPHENYL-2,3-DIOL" EXACT [MSDchem:]
synonym: "2'-chloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H9ClO2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1O)-c1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNGROCQMAKYWRE-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MSDchem:BP3 "MSDchem"
xref: Beilstein:8410416 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16205

[Term]
id: CHEBI:49509
name: 2',6'-dichlorobiphenyl-2,3-diol
alt_id: CHEBI:32923
alt_id: CHEBI:49508
synonym: "2',6'-dichloro-[1,1'-biphenyl]-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2',6'-DICHLORO-BIPHENYL-2,6-DIOL" EXACT [MSDchem:]
synonym: "C12H8Cl2O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1O)-c1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCZUCSAAGDCHHN-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MSDchem:BP6 "MSDchem"
relationship: has_functional_parent CHEBI:16205

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMAHGMFKBJHGME-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Beilstein:10774225 "Beilstein Registry Number"
is_a: CHEBI:23469
relationship: has_functional_parent CHEBI:16205

[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" EXACT [KEGG COMPOUND:]
synonym: "cis-3-Phenylcyclohexa-3,5-diene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C12H12O2" RELATED FORMULA [KEGG COMPOUND:]
xref: Beilstein:6801441 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06589 "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" EXACT [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" EXACT [UM-BBD:]
synonym: "C12H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1C=CC=C([C@H]1O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMAHGMFKBJHGME-NWDGAFQWBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6084109 "Beilstein Registry Number"
xref: UM-BBD:34244-66-1 "CAS Registry Number"
xref: UM-BBD:c0372 "UM-BBD compID"
is_a: CHEBI:15599
relationship: is_enantiomer_of CHEBI:35440

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMAHGMFKBJHGME-NEPJUHHUBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:10868848 "Beilstein Registry Number"
is_a: CHEBI:15599
relationship: is_enantiomer_of CHEBI:32922

[Term]
id: CHEBI:17043
name: biphenyl-2-ol
alt_id: CHEBI:19629
alt_id: CHEBI:11591
alt_id: CHEBI:278507
alt_id: CHEBI:1146
def: "A hydroxybiphenyl that has formula C12H10O." []
synonym: "o-hydroxydiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "[1,1'-biphenyl]-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-diphenylol" EXACT [ChemIDplus:]
synonym: "o-hydroxybiphenyl" EXACT [ChemIDplus:]
synonym: "o-phenylphenol" EXACT [ChemIDplus:]
synonym: "2-Biphenylol" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2-Phenylphenol" EXACT [KEGG COMPOUND:]
synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLEMOWNGBBNAJR-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:90-43-7 "CAS Registry Number"
xref: ChEBI:c0269 "UM-BBD compID"
xref: ChemIDplus:90-43-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02499 "KEGG COMPOUND"
xref: KEGG COMPOUND:90-43-7 "CAS Registry Number"
is_a: CHEBI:24681

[Term]
id: CHEBI:24680
name: hydroxybiphenyl
is_a: CHEBI:24681

[Term]
id: CHEBI:34367
name: biphenyl-4,4'-diol
alt_id: CHEBI:217021
def: "A hydroxybiphenyl that has formula C12H10O2." []
synonym: "4,4'-Biphenyldiol" EXACT [KEGG COMPOUND:]
synonym: "[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Dihydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "DOD" EXACT [NIST Chemistry WebBook:]
synonym: "p,p'-biphenol" EXACT [NIST Chemistry WebBook:]
synonym: "p,p'-dihydroxybiphenyl" EXACT [ChemIDplus:]
synonym: "4,4'-biphenol" EXACT [NIST Chemistry WebBook:]
synonym: "4,4'-dioxydiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCCBEIPGXKNHFW-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14297 "KEGG COMPOUND"
xref: ChemIDplus:92-88-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:92-88-6 "CAS Registry Number"
xref: KEGG COMPOUND:92-88-6 "CAS Registry Number"
is_a: CHEBI:24681

[Term]
id: CHEBI:34223
name: 2,3,5,6-tetrachloro-1,1'-biphenyl-4,4'-diol
alt_id: CHEBI:363314
synonym: "2,3,5,6-Tetrachloro-4,4'-biphenyldiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZTJLKJPIKUPJIB-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14196 "KEGG COMPOUND"
xref: ChemIDplus:100702-98-5 "CAS Registry Number"
xref: KEGG COMPOUND:100702-98-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:34367

[Term]
id: CHEBI:34267
name: 2-chloro-1,1'-biphenyl-4,4'-diol
synonym: "4,4'-dihydroxy-2'-chlorobiphenyl" EXACT [ChemIDplus:]
synonym: "2-chloro-[1,1'-biphenyl]-4,4'-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chloro-4,4'-biphenyldiol" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-(1,1'-biphenyl)-4,4'-diol" EXACT [KEGG COMPOUND:]
synonym: "C12H9ClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1ccc(O)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDDOUBZCBHJDLO-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14191 "KEGG COMPOUND"
xref: KEGG COMPOUND:56858-70-9 "CAS Registry Number"
xref: ChemIDplus:56858-70-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:34367

[Term]
id: CHEBI:34422
name: biphenyl-4-ol
alt_id: CHEBI:216940
def: "A hydroxybiphenyl that has formula C12H10O." []
synonym: "4-hydroxydiphenyl" EXACT [ChemIDplus:]
synonym: "p-phenylphenol" EXACT [ChemIDplus:]
synonym: "p-biphenylol" EXACT [ChemIDplus:]
synonym: "para-hydroxydiphenyl" EXACT [ChemIDplus:]
synonym: "4-biphenylol" EXACT [ChemIDplus:]
synonym: "4-Phenylphenol" EXACT [KEGG COMPOUND:]
synonym: "p-hydroxydiphenyl" EXACT [ChemIDplus:]
synonym: "para-phenylphenol" EXACT [ChemIDplus:]
synonym: "[1,1'-biphenyl]-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-hydroxybiphenyl" EXACT [ChemIDplus:]
synonym: "4-Hydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "4-diphenylol" EXACT [ChemIDplus:]
synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXVFYQXJAXKLAK-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:92-69-3 "CAS Registry Number"
xref: ChemIDplus:92-69-3 "CAS Registry Number"
xref: KEGG COMPOUND:92-69-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14224 "KEGG COMPOUND"
is_a: CHEBI:24681

[Term]
id: CHEBI:34338
name: biphenyl-3-ol
alt_id: CHEBI:303542
def: "A hydroxybiphenyl that has formula C12H10O." []
synonym: "3-Phenylphenol" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxydiphenyl" EXACT [ChemIDplus:]
synonym: "3-biphenylol" EXACT [NIST Chemistry WebBook:]
synonym: "m-hydroxydiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "biphenyl-3-ol" EXACT [ChemIDplus:]
synonym: "3-Hydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-hydroxybiphenyl" EXACT [NIST Chemistry WebBook:]
synonym: "m-phenylphenol" EXACT [ChemIDplus:]
synonym: "C12H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UBXYXCRCOKCZIT-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1907938 "Beilstein Registry Number"
xref: Gmelin:2309245 "Gmelin Registry Number"
xref: ChemIDplus:580-51-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:580-51-8 "CAS Registry Number"
xref: KEGG COMPOUND:580-51-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14342 "KEGG COMPOUND"
is_a: CHEBI:24681

[Term]
id: CHEBI:34189
name: 2',3',4',5'-tetrachlorobiphenyl-3-ol
synonym: "2',3',4',5'-Tetrachloro-3-hydroxybiphenyl" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-2-1-3-7(17)4-6/h1-5,17H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNSUIQQZIUKGPW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8325291 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14733 "KEGG COMPOUND"
xref: ChemIDplus:67651-37-0 "CAS Registry Number"
xref: KEGG COMPOUND:67651-37-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:34338

[Term]
id: CHEBI:34192
name: 2',5'-dichlorobiphenyl-3-ol
synonym: "2',5'-Dichloro-3-hydroxybiphenyl" EXACT [KEGG COMPOUND:]
synonym: "2',5'-Dichloro-3-biphenylol" EXACT [KEGG COMPOUND:]
synonym: "2',5'-dichloro-[1,1'-biphenyl]-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H8Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(c1)-c1cc(Cl)ccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8Cl2O/c13-9-4-5-12(14)11(7-9)8-2-1-3-10(15)6-8/h1-7,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MRRLNQOPCMALNK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14734 "KEGG COMPOUND"
xref: Beilstein:1875685 "Beilstein Registry Number"
xref: KEGG COMPOUND:53905-29-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:34338

[Term]
id: CHEBI:19280
name: 2,2'-biphenyldimethanol
def: "A biphenyl that has formula C14H14O2." []
synonym: "2,2'-biphenyldimethanol" EXACT [UM-BBD:]
synonym: "[1,1'-biphenyl]-2,2'-diyldimethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2'-bis(hydroxymethyl)biphenyl" EXACT [UM-BBD:]
synonym: "C14H14O2" RELATED FORMULA [ChEBI:]
synonym: "OCc1ccccc1-c1ccccc1CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIMJANTUJQGSEX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1963867 "Beilstein Registry Number"
xref: Gmelin:1129316 "Gmelin Registry Number"
xref: ChEBI:c0513 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-8,13-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UAVUNEWOYVVSEF-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1867112 "Beilstein Registry Number"
is_a: CHEBI:22888

[Term]
id: CHEBI:25961
name: phenanthrenes
relationship: has_role CHEBI:35703
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: "methyl 1-phenanthryl ether" EXACT [IUPAC:]
synonym: "1-methoxyphenanthrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Methoxyphenanthrene" EXACT [KEGG COMPOUND:]
synonym: "C15H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc2c1ccc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONMKCYMMGBIVPT-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1956592 "Beilstein Registry Number"
xref: UM-BBD:c0451 "UM-BBD compID"
xref: KEGG COMPOUND:C11433 "KEGG COMPOUND"
xref: KEGG COMPOUND:834-99-1 "CAS Registry Number"
is_a: CHEBI:25961

[Term]
id: CHEBI:37454
name: 9,10-phenanthroquinone
alt_id: CHEBI:177749
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" EXACT [UM-BBD:]
synonym: "9,10-Phenanthroquinone" EXACT [KEGG COMPOUND:]
synonym: "Phenanthraquinone" EXACT [KEGG COMPOUND:]
synonym: "9,10-Phenanthrenedione" EXACT [KEGG COMPOUND:]
synonym: "Phenanthrenequinone" EXACT [KEGG COMPOUND:]
synonym: "C14H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1C(=O)c2ccccc2-c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYVYAPXYZVYDHN-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:84-11-7 "CAS Registry Number"
xref: Beilstein:608838 "Beilstein Registry Number"
xref: ChemIDplus:84-11-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03243 "KEGG COMPOUND"
xref: KEGG COMPOUND:84-11-7 "CAS Registry Number"
xref: UM-BBD:c0511 "UM-BBD compID"
is_a: CHEBI:25961

[Term]
id: CHEBI:23738
name: dihydrophenanthrenediol
synonym: "dihydrophenanthrenediols" EXACT [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" EXACT [ChemIDplus:]
synonym: "3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenanthrene-3,4-dihydrodiol" EXACT [ChemIDplus:]
synonym: "3,4-dihydromorphol" EXACT [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "OC1C=Cc2ccc3ccccc3c2C1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:20057-09-4 "CAS Registry Number"
is_a: CHEBI:23738
relationship: has_functional_parent CHEBI:16760

[Term]
id: CHEBI:27051
name: trans-3,4-dihydrophenanthrene-3,4-diol
synonym: "trans-3,4-dihydrodiolphenanthrene" EXACT [UM-BBD:]
synonym: "trans-3,4-dihydro-3,4-dihydroxyphenanthrene" EXACT [UM-BBD:]
synonym: "trans-3,4-dihydroxy-3,4-dihydrophenanthrene" EXACT [UM-BBD:]
synonym: "phenanthrene-trans-3,4-dihydrodiol" EXACT [UM-BBD:]
synonym: "rel-(3R,4R)-3,4-dihydrophenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
xref: UM-BBD:c0495 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-GXTWGEPZBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5264942 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:37468
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-OCCSQVGLBE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1912841 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:37467
is_a: CHEBI:27051

[Term]
id: CHEBI:23286
name: cis-3,4-dihydrophenanthrene-3,4-diol
synonym: "cis-3,4-dihydroxy-3,4-dihydrophenanthrene" EXACT [UM-BBD:]
synonym: "phenanthrene-cis-3,4-dihydrodiol" EXACT [UM-BBD:]
synonym: "cis-3,4-dihydro-3,4-dihydroxyphenanthrene" EXACT [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:]
xref: UM-BBD:c0434 "UM-BBD compID"
xref: Beilstein:4679676 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-TZMCWYRMBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:8143929 "Beilstein Registry Number"
relationship: is_enantiomer_of CHEBI:15386
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" EXACT [KEGG COMPOUND:]
synonym: "cis-3,4-Dihydroxy-3,4-dihydrophenanthrene" EXACT [KEGG COMPOUND:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOTICWSJABVKPW-JSGCOSHPBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1912842 "Beilstein Registry Number"
xref: Beilstein:5264943 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04468 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:37465
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:566794 "Gmelin Registry Number"
xref: Beilstein:2332681 "Beilstein Registry Number"
is_a: CHEBI:23738
relationship: has_functional_parent CHEBI:20814

[Term]
id: CHEBI:37470
name: trans-9,10-dihydrophenanthrene-9,10-diol
synonym: "(E)-9,10-dihydroxy-9,10-dihydrophenanthrene" EXACT [ChemIDplus:]
synonym: "rel-(9R,10R)-9,10-dihydrophenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-9,10-dihydro-9,10-phenanthrenediol" EXACT [ChemIDplus:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
xref: Beilstein:3204737 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:572-41-8 "CAS Registry Number"
xref: ChemIDplus:572-41-8 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "C14H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-KBPBESRZBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:5743771 "Beilstein Registry Number"
xref: Beilstein:2215123 "Beilstein Registry Number"
xref: UM-BBD:c0453 "UM-BBD compID"
xref: KEGG COMPOUND:C11428 "KEGG COMPOUND"
is_a: CHEBI:37470
relationship: is_enantiomer_of CHEBI:27066

[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" EXACT [UM-BBD:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H]1[C@H](O)c2ccccc2-c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-ZIAGYGMSBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:5743772 "Beilstein Registry Number"
xref: Beilstein:2053335 "Beilstein Registry Number"
xref: UM-BBD:c0534 "UM-BBD compID"
is_a: CHEBI:37470
relationship: is_enantiomer_of CHEBI:28951

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFXNBQWUTDDOKE-OKILXGFUBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2053334 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23738
relationship: has_functional_parent CHEBI:37452

[Term]
id: CHEBI:27038
name: trans-1,2-dihydrophenanthrene-1,2-diol
synonym: "trans-1,2-dihydro-1,2-dihydroxyphenanthrene" EXACT [UM-BBD:]
synonym: "phenanthrene-trans-1,2-dihydrodiol" EXACT [UM-BBD:]
synonym: "trans-1,2-dihydrodiolphenanthrene" EXACT [UM-BBD:]
synonym: "rel-(1R,2R)-1,2-dihydrophenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dihydroxy-1,2-dihydrophenanthrene" EXACT [UM-BBD:]
synonym: "C14H12O2" RELATED FORMULA [ChEBI:]
xref: Beilstein:3950919 "Beilstein Registry Number"
xref: UM-BBD:c0497 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-KBPBESRZBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1876675 "Beilstein Registry Number"
is_a: CHEBI:27038
relationship: is_enantiomer_of CHEBI:37473

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-ZIAGYGMSBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3133379 "Beilstein Registry Number"
is_a: CHEBI:27038
relationship: is_enantiomer_of CHEBI:37472

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-UONOGXRCBZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37474
relationship: is_enantiomer_of CHEBI:37477

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZOALBNXOKAOEW-KGLIPLIRBO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37474
relationship: is_enantiomer_of CHEBI:37476

[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
alt_id: CHEBI:520524
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" EXACT [KEGG COMPOUND:]
synonym: "C15H14O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(O)c-2c(CCc3cc(O)ccc-23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDKDIPDDUFMMMT-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3550936 "Beilstein Registry Number"
xref: KEGG COMPOUND:87530-30-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10257 "KEGG COMPOUND"
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:14776
alt_id: CHEBI:19887
alt_id: CHEBI:25954
alt_id: CHEBI:8053
def: "A phenanthrenediol that has formula C14H10O2." []
synonym: "Morphol" EXACT [ChemIDplus:]
synonym: "3,4-phenanthrenediol" EXACT [ChemIDplus:]
synonym: "phenanthrene-3,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,4-dihydroxyphenanthrene" EXACT [UM-BBD:]
synonym: "Phenanthrene-3,4-diol" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxyphenanthrene" EXACT [KEGG COMPOUND:]
synonym: "C14H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccc3ccccc3c2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLZZZVKAURTHCP-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2266540 "Beilstein Registry Number"
xref: UM-BBD:c0435 "UM-BBD compID"
xref: ChemIDplus:478-71-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03164 "KEGG COMPOUND"
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" EXACT [UM-BBD:]
synonym: "phenanthrene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(ccc3ccccc23)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HNMUTKMLCMUDSB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2579683 "Beilstein Registry Number"
xref: UM-BBD:c0546 "UM-BBD compID"
is_a: CHEBI:37453

[Term]
id: CHEBI:20814
name: phenanthrene-9,10-diol
def: "A phenanthrenediol that has formula C14H10O2." []
synonym: "phenanthrene-9,10-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-dihydroxyphenanthrene" EXACT [UM-BBD:]
synonym: "9,10-phenanthrenediol" EXACT [NIST Chemistry WebBook:]
synonym: "C14H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(O)c2ccccc2c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODUSUXJNDWKJKH-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:604-84-2 "CAS Registry Number"
xref: ChemIDplus:604-84-2 "CAS Registry Number"
xref: ChemIDplus:2370333 "Beilstein Registry Number"
xref: UM-BBD:c0541 "UM-BBD compID"
is_a: CHEBI:37453

[Term]
id: CHEBI:25962
name: phenanthrol
synonym: "phenanthrenol" EXACT [ChemIDplus:]
synonym: "phenanthrols" EXACT [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:30774-95-9 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "phenanthren-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-phenanthrenol" EXACT [ChemIDplus:]
synonym: "1-Phenanthrol" EXACT [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2c1ccc1ccccc21" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTBXZWADMKOZQJ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1869717 "Beilstein Registry Number"
xref: ChemIDplus:2433-56-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:2433-56-9 "CAS Registry Number"
xref: ChEBI:c0450 "UM-BBD compID"
xref: KEGG COMPOUND:2433-56-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11432 "KEGG COMPOUND"
is_a: CHEBI:25962

[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" EXACT [ChEBI:]
synonym: "2-phenanthrenol" EXACT [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(ccc3ccccc23)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPWLZGITFNGGKW-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0525 "UM-BBD compID"
is_a: CHEBI:25962

[Term]
id: CHEBI:20184
name: 3-phenanthrol
def: "A phenanthrol that has formula C14H10O." []
synonym: "3-hydroxyphenanthrene" EXACT [ChEBI:]
synonym: "phenanthren-3-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-phenanthrenol" EXACT [ChEBI:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2ccc3ccccc3c2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGPOABOEXMDQBT-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0494 "UM-BBD compID"
xref: UM-BBD:605-87-8 "CAS Registry Number"
is_a: CHEBI:25962

[Term]
id: CHEBI:20469
name: 4-phenanthrol
def: "A phenanthrol that has formula C14H10O." []
synonym: "4-Hydroxyphenanthrene" EXACT [ChemIDplus:]
synonym: "4-Phenanthrenol" EXACT [ChemIDplus:]
synonym: "phenanthren-4-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H10O" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1cccc2ccc3ccccc3c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIMYIUXARJLHEA-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0493 "UM-BBD compID"
xref: ChemIDplus:7651-86-7 "CAS Registry Number"
is_a: CHEBI:25962

[Term]
id: CHEBI:28820
name: 9-phenanthrol
alt_id: CHEBI:2334
alt_id: CHEBI:20829
def: "A phenanthrol that has formula C14H10O." []
synonym: "9-phenanthrenol" EXACT [ChemIDplus:]
synonym: "phenanthren-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-Hydroxyphenanthrene" EXACT [KEGG COMPOUND:]
synonym: "9-Phenanthrol" EXACT [KEGG COMPOUND:]
synonym: "C14H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc2ccccc2c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZKIUEHLEXLYKM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:484-17-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:484-17-3 "CAS Registry Number"
xref: KEGG COMPOUND:C11430 "KEGG COMPOUND"
xref: KEGG COMPOUND:484-17-3 "CAS Registry Number"
xref: ChEBI:c0454 "UM-BBD compID"
is_a: CHEBI:25962

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOWJXOHBNXRUOD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:832-69-9 "CAS Registry Number"
xref: ChemIDplus:832-69-9 "CAS Registry Number"
xref: Beilstein:1861851 "Beilstein Registry Number"
relationship: has_role CHEBI:25435
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:23266
name: cis-1,2-dihydroxy-1,2-dihydro-7-hydroxymethylnaphthalene
is_a: CHEBI:24721
is_a: CHEBI:23783

[Term]
id: CHEBI:18890
name: 1,2-dihydroxy-7-hydroxymethylnaphthalene
is_a: CHEBI:24721
relationship: has_functional_parent CHEBI:27615

[Term]
id: CHEBI:38138
name: naphthylmethanol
is_a: CHEBI:24721

[Term]
id: CHEBI:38137
name: (1-naphthyl)methanol
alt_id: CHEBI:353231
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" EXACT [ChemIDplus:]
synonym: "naphthalene-1-methanol" EXACT [ChemIDplus:]
synonym: "(naphthalen-1-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-menaphthyl alcohol" EXACT [ChemIDplus:]
synonym: "1-Naphthalenemethanol" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxymethylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PBLNHHSDYFYZNC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:4780-79-4 "CAS Registry Number"
xref: ChemIDplus:4780-79-4 "CAS Registry Number"
xref: ChemIDplus:2042532 "Beilstein Registry Number"
xref: KEGG COMPOUND:4780-79-4 "CAS Registry Number"
xref: KEGG COMPOUND:C14089 "KEGG COMPOUND"
xref: UM-BBD:c0720 "UM-BBD compID"
is_a: CHEBI:38138

[Term]
id: CHEBI:27615
name: (2-naphthyl)methanol
alt_id: CHEBI:353240
alt_id: CHEBI:19650
alt_id: CHEBI:173
alt_id: CHEBI:18528
def: "A naphthylmethanol that has formula C11H10O." []
synonym: "naphthalen-2-yl-methanol" EXACT [UM-BBD:]
synonym: "(naphthalen-2-yl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-naphthylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxymethylnaphthalene" EXACT [KEGG COMPOUND:]
synonym: "2-Naphthalenemethanol" EXACT [KEGG COMPOUND:]
synonym: "(2-Naphthyl)methanol" EXACT [KEGG COMPOUND:]
synonym: "C11H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MFGWMAAZYZSWMY-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1592-38-7 "CAS Registry Number"
xref: UM-BBD:c0700 "UM-BBD compID"
xref: KEGG COMPOUND:C02909 "KEGG COMPOUND"
xref: KEGG COMPOUND:1592-38-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:1592-38-7 "CAS Registry Number"
is_a: CHEBI:38138

[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" EXACT [ChemIDplus:]
synonym: "1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1C=Cc2ccccc2C1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:2045863 "Beilstein Registry Number"
xref: ChemIDplus:7234-04-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06205 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17435
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:23265
alt_id: CHEBI:23271
alt_id: CHEBI:12789
alt_id: CHEBI:10458
synonym: "cis-1,2-dihydro-1,2-naphthalenediol" EXACT [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" EXACT [ChemIDplus:]
synonym: "cis-1,2-dihydroxy-1,2-dihydronaphthalene" EXACT [UM-BBD:]
synonym: "cis-1,2-Dihydronaphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:]
xref: Beilstein:10079827 "Beilstein Registry Number"
xref: ChemIDplus:31966-70-8 "CAS Registry Number"
xref: UM-BBD:c0334 "UM-BBD compID"
xref: KEGG COMPOUND:C04314 "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" EXACT [MSDchem:]
synonym: "C10H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1C=Cc2ccccc2[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-VHSXEESVBQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04314 "KEGG COMPOUND"
xref: Beilstein:1909468 "Beilstein Registry Number"
xref: MSDchem:NDH "MSDchem"
is_a: CHEBI:15561
relationship: is_enantiomer_of CHEBI:38139

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-ZJUUUORDBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:5377369 "Beilstein Registry Number"
is_a: CHEBI:15561
relationship: is_enantiomer_of CHEBI:44343

[Term]
id: CHEBI:27039
name: trans-1,2-dihydronaphthalene-1,2-diol
synonym: "(1R,2R)-rel-1,2-dihydro-1,2-naphthalenediol" EXACT [ChemIDplus:]
synonym: "rel-(1R,2R)-1,2-dihydronaphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dihydro-1,2-naphthalenediol" EXACT [ChemIDplus:]
synonym: "C10H10O2" RELATED FORMULA [ChEBI:]
xref: Beilstein:3197796 "Beilstein Registry Number"
xref: ChemIDplus:771-16-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-NXEZZACHBX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1366285 "Beilstein Registry Number"
is_a: CHEBI:27039
relationship: is_enantiomer_of CHEBI:28809

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPUHWUSUBHNZCG-UWVGGRQHBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1909467 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04514 "KEGG COMPOUND"
is_a: CHEBI:27039
relationship: is_enantiomer_of CHEBI:38140

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KYYXBLAPBDWXFX-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0715 "UM-BBD compID"
xref: KEGG COMPOUND:C14084 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17435
is_a: CHEBI:23783
is_a: CHEBI:25324

[Term]
id: CHEBI:38133
name: naphthalenediol
is_a: CHEBI:23783

[Term]
id: CHEBI:34063
name: naphthalene-1,4-diol
alt_id: CHEBI:440768
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "1,4-naphthalenediol" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-Dihydroxynaphthalene" EXACT [KEGG COMPOUND:]
synonym: "1,4-Naphthohydroquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCILLCXFKWDRMK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1307689 "Beilstein Registry Number"
xref: Gmelin:240851 "Gmelin Registry Number"
xref: KEGG COMPOUND:C14785 "KEGG COMPOUND"
xref: KEGG COMPOUND:571-60-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:571-60-8 "CAS Registry Number"
xref: ChemIDplus:571-60-8 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Vitamin K3H2" EXACT [ChemIDplus:]
synonym: "Methylnaphthohydroquinone" EXACT [ChemIDplus:]
synonym: "2-Methyl-1,4-naphthoquinol" EXACT [ChemIDplus:]
synonym: "Reduced menadione" EXACT [ChemIDplus:]
synonym: "Reduced vitamin K3" EXACT [ChemIDplus:]
synonym: "Dihydrovitamin K3" EXACT [ChemIDplus:]
synonym: "2-Methyl-1,4-naphthohydroquinone" EXACT [ChemIDplus:]
synonym: "2-methylnaphthalene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylhydronaphthoquinone" EXACT [ChemIDplus:]
synonym: "C11H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2ccccc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJTLZYDQJHKRMQ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:481-85-6 "CAS Registry Number"
xref: ChemIDplus:481-85-6 "CAS Registry Number"
xref: KEGG DRUG:D08175 "KEGG DRUG"
xref: Beilstein:1638194 "Beilstein Registry Number"
xref: KEGG COMPOUND:481-85-6 "CAS Registry Number"
xref: KEGG COMPOUND:C07126 "KEGG COMPOUND"
is_a: CHEBI:23783
is_a: CHEBI:25324
relationship: has_functional_parent CHEBI:34063

[Term]
id: CHEBI:17435
name: naphthalene-1,2-diol
alt_id: CHEBI:18895
alt_id: CHEBI:14639
alt_id: CHEBI:7473
alt_id: CHEBI:49554
alt_id: CHEBI:440691
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "naphthalene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-naphthohydroquinone" EXACT [UM-BBD:]
synonym: "1,2-naphthohydroquinone" EXACT [ChEBI:]
synonym: "beta-Naphthohydroquinone" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydroxynaphthalene" EXACT [KEGG COMPOUND:]
synonym: "Naphthalene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Naphthalenediol" EXACT [KEGG COMPOUND:]
synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccccc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXPPAOGUKPJVDI-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:241000 "Gmelin Registry Number"
xref: ChemIDplus:574-00-5 "CAS Registry Number"
xref: Beilstein:1908498 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:574-00-5 "CAS Registry Number"
xref: ChEBI:c0129 "UM-BBD compID"
xref: KEGG COMPOUND:574-00-5 "CAS Registry Number"
xref: KEGG COMPOUND:C03012 "KEGG COMPOUND"
is_a: CHEBI:38133

[Term]
id: CHEBI:20697
name: 6-amino-1,2-dihydroxynaphthalene
relationship: has_functional_parent CHEBI:17435

[Term]
id: CHEBI:42040
name: naphthalene-1,6-diol
alt_id: CHEBI:440702
alt_id: CHEBI:38134
alt_id: CHEBI:42036
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "2,5-naphthalenediol" EXACT [ChemIDplus:]
synonym: "1,6-dihydroxynaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "6-hydroxy-1-naphthol" EXACT [NIST Chemistry WebBook:]
synonym: "1,6-naphthalenediol" EXACT [ChemIDplus:]
synonym: "naphthalene-1,6-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-dihydroxynaphthalene" EXACT [ChemIDplus:]
synonym: "1,6-DIHYDROXY NAPHTHALENE" EXACT [MSDchem:]
synonym: "C10H8O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(O)cccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZZQNEVOYIYFPF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1939032 "Beilstein Registry Number"
xref: Gmelin:563846 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:575-44-0 "CAS Registry Number"
xref: ChemIDplus:575-44-0 "CAS Registry Number"
xref: MSDchem:DIN "MSDchem"
is_a: CHEBI:38133

[Term]
id: CHEBI:38135
name: naphthalene-2,3-diol
alt_id: CHEBI:440400
def: "A naphthalenediol that has formula C10H8O2." []
synonym: "naphthalene-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,3-naphthalenediol" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydroxynaphthalene" EXACT [ChemIDplus:]
synonym: "C10H8O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc2ccccc2cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRNGUTKWMSBIBF-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:742375 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:92-44-4 "CAS Registry Number"
xref: ChemIDplus:92-44-4 "CAS Registry Number"
xref: Gmelin:3807 "Gmelin Registry Number"
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:11085
alt_id: CHEBI:67
alt_id: CHEBI:18462
def: "A naphthol that has formula C17H27NO3." []
synonym: "Dihydrobunolol" EXACT [ChemIDplus:]
synonym: "5-[rac-(2R)-3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrobunolol" EXACT [UniProt:]
synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" EXACT [KEGG COMPOUND:]
synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol" EXACT [ChEBI:]
synonym: "C17H27NO3" RELATED FORMULA [ChEBI:]
synonym: "C17H27NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NC[C@@H](O)COc1cccc2C(O)CCCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGXDICLRWHYEIS-KEKZHRQWBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:38947-37-4 "CAS Registry Number"
xref: KEGG COMPOUND:C04875 "KEGG COMPOUND"
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:]
xref: ChemIDplus:1321-67-1 "CAS Registry Number"
is_a: CHEBI:25392

[Term]
id: CHEBI:10319
name: 1-naphthol
alt_id: CHEBI:301964
def: "A naphthol that has formula C10H8O." []
synonym: "alpha-hydroxynaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-Naphthol" EXACT [KEGG COMPOUND:]
synonym: "naphthalen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-naphthalenol" EXACT [NIST Chemistry WebBook:]
synonym: "1-Naphthol" EXACT [KEGG COMPOUND:]
synonym: "alpha-naphthol" EXACT [NIST Chemistry WebBook:]
synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJCVRFUGPWSIIH-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:90-15-3 "CAS Registry Number"
xref: KEGG COMPOUND:90-15-3 "CAS Registry Number"
xref: Beilstein:1817321 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:90-15-3 "CAS Registry Number"
xref: Gmelin:69192 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11714 "KEGG COMPOUND"
is_a: CHEBI:35682

[Term]
id: CHEBI:10432
name: 2-naphthol
alt_id: CHEBI:113336
def: "A naphthol that has formula C10H8O." []
synonym: "2-naphthalenol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-Naphthol" EXACT [KEGG COMPOUND:]
synonym: "2-Naphthol" EXACT [KEGG COMPOUND:]
synonym: "naphthalen-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-hydroxynaphthalene" EXACT [NIST Chemistry WebBook:]
synonym: "beta-naphthol" EXACT [NIST Chemistry WebBook:]
synonym: "C10H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWAZRIHNYRIHIV-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:135-19-3 "CAS Registry Number"
xref: ChemIDplus:135-19-3 "CAS Registry Number"
xref: Beilstein:742134 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:135-19-3 "CAS Registry Number"
xref: Gmelin:27395 "Gmelin Registry Number"
xref: KEGG COMPOUND:C11713 "KEGG COMPOUND"
relationship: has_role CHEBI:35444
is_a: CHEBI:35682

[Term]
id: CHEBI:26925
name: naphthalenetetrol
is_a: CHEBI:24727

[Term]
id: CHEBI:18365
name: naphthalene-1,3,6,8-tetrol
alt_id: CHEBI:18905
alt_id: CHEBI:11160
alt_id: CHEBI:515
def: "A naphthalenetetrol that has formula C10H8O4." []
synonym: "naphthalene-1,3,6,8-tetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3,6,8-tetrahydroxynaphthalene" EXACT [UniProt:]
synonym: "1,3,6,8-Tetrahydroxynaphthalene" EXACT [KEGG COMPOUND:]
synonym: "1,3,6,8-Naphthalenetetrol" EXACT [KEGG COMPOUND:]
synonym: "C10H8O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(O)cc(O)cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCMKHWMDTMUUSI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04033 "KEGG COMPOUND"
xref: KEGG COMPOUND:18512-30-6 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "1,3,8-Naphthalenertriol" EXACT [KEGG COMPOUND:]
synonym: "1,3,8-trihydroxynaphthalene" EXACT [UniProt:]
synonym: "C10H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)c2c(O)cccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-5,11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USWUTUCXLQBQCG-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01173 "KEGG COMPOUND"
is_a: CHEBI:27118

[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" EXACT [UM-BBD:]
synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H6O6S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HEWDOWUUTBCVJP-GLTNTTGICZ" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0317 "UM-BBD compID"
xref: Beilstein:3912756 "Beilstein Registry Number"
xref: Gmelin:437609 "Gmelin Registry Number"
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" EXACT [UM-BBD:]
synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H6O6S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FITZJYAVATZPMJ-GLTNTTGICP" EXACT InChIKey [ChEBI:]
xref: Gmelin:334485 "Gmelin Registry Number"
xref: Beilstein:3625329 "Beilstein Registry Number"
xref: ChEBI:c0319 "UM-BBD compID"
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" EXACT [ChEBI:]
synonym: "C10H6O6S2" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H6O6S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTEGVFVZDVNBPF-GLTNTTGICU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3625307 "Beilstein Registry Number"
xref: Gmelin:334495 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H6O6S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VILFVXYKHXVYAB-GLTNTTGICT" EXACT InChIKey [ChEBI:]
xref: Beilstein:3625326 "Beilstein Registry Number"
xref: Gmelin:334564 "Gmelin Registry Number"
is_a: CHEBI:25470

[Term]
id: CHEBI:25471
name: naphthalenemonosulfonate
is_a: CHEBI:25478

[Term]
id: CHEBI:25474
name: naphthalene-1-sulfonate
alt_id: CHEBI:156149
def: "A naphthalenemonosulfonate that has formula C10H7O3S." []
synonym: "alpha-naphthalenesulfonate" EXACT [UM-BBD:]
synonym: "naphthalene-1-sulfonate(1-)" EXACT [ChEBI:]
synonym: "naphthalene-1-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-naphthalenesulfonate" EXACT [UM-BBD:]
synonym: "C10H7O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1cccc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H7O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSZYNBSKGUBXEH-TYJARXJDCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:331957 "Gmelin Registry Number"
xref: ChEBI:c0320 "UM-BBD compID"
xref: Beilstein:3611363 "Beilstein Registry Number"
is_a: CHEBI:25471

[Term]
id: CHEBI:25476
name: naphthalene-2-sulfonate
def: "A naphthalenemonosulfonate that has formula C10H7O3S." []
synonym: "naphthalene-2-sulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-naphthalenesulfonate" EXACT [UM-BBD:]
synonym: "beta-naphthalenesulfonate" EXACT [UM-BBD:]
synonym: "naphthalene-2-sulfonate(1-)" EXACT [ChEBI:]
synonym: "C10H7O3S" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2ccccc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H7O3S/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVBGVZZKJNLNJU-TYJARXJDCT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0321 "UM-BBD compID"
xref: Gmelin:331946 "Gmelin Registry Number"
xref: Beilstein:3547946 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC32H22N6O6S2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFHIDKQMGIGARX-YXEGHNRMCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:340935 "Gmelin Registry Number"
xref: Beilstein:1838279 "Beilstein Registry Number"
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:169537
alt_id: CHEBI:44432
def: "A naphthalenetrisulfonate that has formula C10H5O9S3." []
synonym: "naphthalene-1,3,6-trisulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "NAPHTHALENE TRISULFONATE" EXACT [MSDchem:]
synonym: "C10H5O9S3" RELATED FORMULA [ChEBI:]
synonym: "[O-]S(=O)(=O)c1ccc2c(cc(cc2c1)S([O-])(=O)=O)S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H5O9S3/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPBSAMLXSQCSOX-JWHHDUTECU" EXACT InChIKey [ChEBI:]
xref: MSDchem:NTS "MSDchem"
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:18463
alt_id: CHEBI:11086
alt_id: CHEBI:68
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" EXACT [ChemIDplus:]
synonym: "(+/-)-5-[(tert-butylaminol)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" EXACT [ChEBI:]
synonym: "bunolol" EXACT [UniProt:]
synonym: "(+/-)-5-[(tert-Butylamino)-2'-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone" EXACT [KEGG COMPOUND:]
synonym: "C17H25NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)NCC(O)COc1cccc2C(=O)CCCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXHBTMCLRNMKHZ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27591-01-1 "CAS Registry Number"
xref: Beilstein:1887243 "Beilstein Registry Number"
xref: KEGG COMPOUND:C04883 "KEGG COMPOUND"
relationship: is_conjugate_base_of CHEBI:58612
is_a: CHEBI:25479

[Term]
id: CHEBI:38034
name: aminonaphthalene
synonym: "aminonaphthalenes" EXACT [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" EXACT [ChemIDplus:]
synonym: "1-dimethylaminonaphthalene-5-sulfonyl chloride" EXACT [ChemIDplus:]
synonym: "5-dimethylaminonaphthalene-1-sulphonyl chloride" EXACT [ChemIDplus:]
synonym: "1-chlorosulfonyl-5-dimethylaminonaphthalene" EXACT [ChemIDplus:]
synonym: "DNS chloride" EXACT [ChemIDplus:]
synonym: "C12H12ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)c1cccc2c(cccc12)S(Cl)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPDXVDYUQZHFPV-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2217205 "Beilstein Registry Number"
xref: ChemIDplus:605-65-2 "CAS Registry Number"
xref: Gmelin:535473 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "C12H12NO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100
relationship: is_substituent_group_from CHEBI:51907

[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" EXACT [ChEBI:]
synonym: "2-dimethylamino-6-acylnaphthalene" EXACT [ChEBI:]
synonym: "2-dimethylamino-6-acylnaphthalenes" EXACT [ChEBI:]
synonym: "CN(C)c1ccc2cc(ccc2c1)C([*])=O" EXACT 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" EXACT [ChemIDplus:]
synonym: "1-[6-(dimethylamino)naphthalen-2-yl]propan-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(6-(dimethylamino)-2-naphthalenyl)-1-propanone" EXACT [ChemIDplus:]
synonym: "PRODAN" EXACT [ChEBI:]
synonym: "C15H17NO" RELATED FORMULA [ChEBI:]
synonym: "CCC(=O)c1ccc2cc(ccc2c1)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPPQGYCZBNURDG-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2723587 "Beilstein Registry Number"
xref: ChemIDplus:70504-01-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C33H40N3" RELATED FORMULA [ChEBI:]
synonym: "CCNc1cc(cc2ccccc12)C(c3ccc(cc3)N(CC)CC)=C4C=C\\C(C=C4)=[N+](/CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZPLANDPABRVHX-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1325-87-7 "CAS Registry Number"
is_a: CHEBI:38034
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C17H25N3O2S" RELATED FORMULA [ChemIDplus:]
synonym: "CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MDDJCYLRROTRCO-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:2951070 "Beilstein Registry Number"
xref: ChemIDplus:10121-91-2 "CAS Registry Number"
is_a: CHEBI:35358
is_a: CHEBI:38034
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:48549
name: tolrestat
alt_id: CHEBI:9621
alt_id: CHEBI:102084
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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "tolrestat" RELATED INN [ChemIDplus:]
synonym: "tolrestatum" EXACT INN [ChemIDplus:]
synonym: "N-((6-methoxy-5-(trifluoromethyl)-1-naphthalenyl)thioxomethyl)-N-methylglycine" EXACT [ChemIDplus:]
synonym: "N-{[6-methoxy-5-(trifluoromethyl)-1-naphthyl]carbonothioyl}-N-methylglycine" EXACT [IUPAC:]
synonym: "Tolrestat" EXACT [KEGG COMPOUND:]
synonym: "TOLRESTAT" EXACT [MSDchem:]
synonym: "C16H14F3NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h21H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUBHDINQXIHVLS-PKSOQXRJCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:82964-04-3 "CAS Registry Number"
xref: KEGG DRUG:D02323 "KEGG DRUG"
xref: Patent:EP59596 "Patent"
xref: Beilstein:4208277 "Beilstein Registry Number"
xref: DrugBank:DB02383 "DrugBank"
xref: KEGG COMPOUND:C01621 "KEGG COMPOUND"
xref: KEGG COMPOUND:82964-04-3 "CAS Registry Number"
xref: MSDchem:TOL "MSDchem"
relationship: has_role CHEBI:48550
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@@H]1C(\\[C@@H](OC(C)=O)[C@@H]2O)=C(\\NC(=O)[C@@H](OC(=O)c3cc(OC)cc4c(C)cccc34)[C@]5(C)CO5)C(=O)N\\C(=C/O)C(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h32-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIKVYJOCQXXRSJ-CKKAGOBJDQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:9537192 "Beilstein Registry Number"
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" EXACT [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
alt_id: CHEBI:116895
def: "A monomethoxybenzene that has formula C7H8O." []
synonym: "anisole" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anisol" EXACT [NIST Chemistry WebBook:]
synonym: "Phenol methyl ether" EXACT [KEGG COMPOUND:]
synonym: "Anisole" EXACT [KEGG COMPOUND:]
synonym: "Methyl phenyl ether" EXACT [KEGG COMPOUND:]
synonym: "Methoxybenzene" EXACT [KEGG COMPOUND:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDOXTESZEPMUJZ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:2964 "Gmelin Registry Number"
xref: Beilstein:506892 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:100-66-3 "CAS Registry Number"
xref: ChemIDplus:100-66-3 "CAS Registry Number"
xref: KEGG COMPOUND:100-66-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01403 "KEGG COMPOUND"
is_a: CHEBI:25235

[Term]
id: CHEBI:48726
name: nitroanisoles
is_a: CHEBI:35716
relationship: has_functional_parent CHEBI:16579

[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
alt_id: CHEBI:190318
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" EXACT [KEGG COMPOUND:]
synonym: "4-Methoxynitrobenzene" EXACT [ChemIDplus:]
synonym: "4-Nitrophenyl methyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "p-Methoxynitrobenzene" EXACT [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNUHAJGCKIQFGE-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:100-17-4 "CAS Registry Number"
xref: Beilstein:1865361 "Beilstein Registry Number"
xref: ChemIDplus:100-17-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07555 "KEGG COMPOUND"
is_a: CHEBI:48721

[Term]
id: CHEBI:48976
name: substituted 4-nitroanisole
synonym: "substituted 4-nitroanisoles" EXACT [ChEBI:]
is_a: CHEBI:48971
relationship: has_functional_parent CHEBI:1911

[Term]
id: CHEBI:48722
name: 2-nitroanisole
alt_id: CHEBI:377228
def: "A nitroanisole that has formula C7H7NO3." []
synonym: "o-Nitrophenyl methyl ether" EXACT [ChemIDplus:]
synonym: "1-Nitro-2-methoxybenzene" EXACT [ChemIDplus:]
synonym: "1-methoxy-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Nitroanisole" EXACT [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [ChEBI:]
synonym: "COc1ccccc1[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CFBYEGUGFPZCNF-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:91-23-6 "CAS Registry Number"
xref: Beilstein:1868032 "Beilstein Registry Number"
xref: ChemIDplus:91-23-6 "CAS Registry Number"
is_a: CHEBI:48721

[Term]
id: CHEBI:48727
name: substituted 2-nitroanisole
synonym: "substituted 2-nitroanisoles" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:48722
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGANLZMZHWJPFY-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Patent:EP1852414 "Patent"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTHZXDQMYZKRAP-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Patent:EP1852414 "Patent"
is_a: CHEBI:48727

[Term]
id: CHEBI:48972
name: 3-nitroanisole
def: "A nitroanisole that has formula C7H7NO3." []
synonym: "3-Methoxynitrobenzene" EXACT [ChemIDplus:]
synonym: "Methyl m-nitrophenyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "m-Methoxynitrobenzene" EXACT [ChemIDplus:]
synonym: "1-methoxy-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-Nitroanisole" EXACT [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "COc1cccc(c1)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGYFINWERLNPHR-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:1865326 "Beilstein Registry Number"
xref: ChemIDplus:555-03-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:555-03-3 "CAS Registry Number"
is_a: CHEBI:48721

[Term]
id: CHEBI:48974
name: substituted 3-nitroanisole
synonym: "substituted 3-nitroanisoles" EXACT [ChEBI:]
is_a: CHEBI:48971
relationship: has_functional_parent CHEBI:48972

[Term]
id: CHEBI:48971
name: substituted nitroanisole
synonym: "substituted nitroanisoles" EXACT [ChEBI:]
is_a: CHEBI:48726

[Term]
id: CHEBI:52678
name: 3-methoxyphenol
alt_id: CHEBI:189897
def: "A phenol having a methoxy-substituent at the 3-position." []
synonym: "m-Guaiacol" EXACT [ChemIDplus:]
synonym: "1-Hydroxy-3-methoxybenzene" EXACT [ChemIDplus:]
synonym: "Resorcinol monomethyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "3-Hydroxyanisole" EXACT [ChemIDplus:]
synonym: "m-Methoxyphenol" EXACT [ChemIDplus:]
synonym: "3-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Resorcinol methyl ether" EXACT [ChemIDplus:]
synonym: "m-Hydroxyanisole" EXACT [ChemIDplus:]
synonym: "C7H8O2" RELATED FORMULA [ChEBI:]
synonym: "COc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASHGTJPOSUFTGB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:150-19-6 "CAS Registry Number"
xref: ChemIDplus:150-19-6 "CAS Registry Number"
xref: Beilstein:1209898 "Beilstein Registry Number"
xref: Gmelin:560498 "Gmelin Registry Number"
is_a: CHEBI:33853
is_a: CHEBI:25235
relationship: has_functional_parent CHEBI:27810

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKGSHNPKQBMHTD-AFJQJTPPBT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25235
is_a: CHEBI:33853
relationship: has_functional_parent CHEBI:27810

[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" EXACT [ChemIDplus:]
synonym: "2-methylbenzene-1,3,5-triamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H11N3" RELATED FORMULA [UM-BBD:]
synonym: "Cc1c(N)cc(N)cc1N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H11N3/c1-4-6(9)2-5(8)3-7(4)10/h2-3H,8-10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYDRNPOEMZZTPM-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88-02-8 "CAS Registry Number"
xref: ChEBI:c0482 "UM-BBD compID"
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
alt_id: CHEBI:190106
def: "An aminotoluene that has formula C7H9N." []
synonym: "p-Tolylamine" EXACT [ChEBI:]
synonym: "4-Methylbenzenamine" EXACT [ChEBI:]
synonym: "4-Aminotoluene" EXACT [ChemIDplus:]
synonym: "4-Toluidine" EXACT [ChemIDplus:]
synonym: "4-methylaniline" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Methylbenzenamine" EXACT [ChemIDplus:]
synonym: "C7H9N" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(N)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZXMPPFPUUCRFN-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-49-0 "CAS Registry Number"
xref: ChemIDplus:106-49-0 "CAS Registry Number"
xref: Beilstein:471281 "Beilstein Registry Number"
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:25399
name: cresol
synonym: "Kresole" EXACT [ChemIDplus:]
synonym: "hydroxymethylbenzene" EXACT [ChemIDplus:]
synonym: "methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxytoluene" RELATED [ChEBI:]
synonym: "Kresol" EXACT [ChEBI:]
synonym: "cresylic acid" EXACT [ChemIDplus:]
synonym: "cresols" EXACT [ChemIDplus:]
synonym: "Hydroxytoluole" EXACT [ChemIDplus:]
synonym: "mixed cresols" EXACT [ChemIDplus:]
synonym: "acide cresylique" EXACT [ChEBI:]
synonym: "cresol" EXACT [ChEBI:]
synonym: "C7H8O" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1319-77-3 "CAS Registry Number"
is_a: CHEBI:24751
relationship: has_functional_parent CHEBI:15882

[Term]
id: CHEBI:17231
name: m-cresol
alt_id: CHEBI:1476
alt_id: CHEBI:166996
alt_id: CHEBI:11771
alt_id: CHEBI:19988
alt_id: CHEBI:41602
def: "A cresol that has formula C7H8O." []
synonym: "metacresol" EXACT [ChemIDplus:]
synonym: "m-Kresol" EXACT [NIST Chemistry WebBook:]
synonym: "m-methylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "meta-cresol" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxy-3-methylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "3-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "m-Cresol" EXACT [KEGG COMPOUND:]
synonym: "3-Cresol" EXACT [KEGG COMPOUND:]
synonym: "3-cresol" EXACT [UniProt:]
synonym: "M-CRESOL" EXACT [MSDchem:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLSSMJSEOOYNOY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:108-39-4 "CAS Registry Number"
xref: Gmelin:101411 "Gmelin Registry Number"
xref: Beilstein:506719 "Beilstein Registry Number"
xref: KEGG COMPOUND:108-39-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01467 "KEGG COMPOUND"
xref: UM-BBD:c0282 "UM-BBD compID"
xref: ChemIDplus:108-39-4 "CAS Registry Number"
xref: MSDchem:CRS "MSDchem"
is_a: CHEBI:25399

[Term]
id: CHEBI:38683
name: 4-nitro-m-cresol
synonym: "5-Hydroxy-2-nitrotoluene" EXACT [ChemIDplus:]
synonym: "3-methyl-4-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Nitro-5-hydroxytoluene" EXACT [ChemIDplus:]
synonym: "4-Nitro-3-cresol" EXACT [ChemIDplus:]
synonym: "4-Nitro-5-methylphenol" EXACT [ChemIDplus:]
synonym: "C7H7NO3" RELATED FORMULA [ChemIDplus:]
synonym: "Cc1cc(O)ccc1[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIIZYNQECPTVEO-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1868105 "Beilstein Registry Number"
xref: ChemIDplus:2581-34-2 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17231

[Term]
id: CHEBI:48213
name: amylmetacresol
synonym: "5-methyl-2-pentylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amylmetacresol" EXACT [ChemIDplus:]
synonym: "6-amyl-m-cresol" EXACT [ChemIDplus:]
synonym: "6-n-amyl-m-cresol" EXACT [ChemIDplus:]
synonym: "6-pentyl-m-cresol" EXACT [ChemIDplus:]
synonym: "6-n-pentyl-m-cresol" EXACT [ChemIDplus:]
synonym: "amylmetacresolum" EXACT [ChemIDplus:]
synonym: "C12H18O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCc1ccc(C)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKGWFZQGEQJZIL-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2440952 "Beilstein Registry Number"
xref: ChemIDplus:1300-94-3 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17231
relationship: has_role CHEBI:48218

[Term]
id: CHEBI:17847
name: p-cresol
alt_id: CHEBI:1816
alt_id: CHEBI:20352
alt_id: CHEBI:11981
alt_id: CHEBI:44726
alt_id: CHEBI:116995
def: "A cresol that has formula C7H8O." []
synonym: "paracresol" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxy-4-methylbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "p-methylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "4-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Kresol" EXACT [NIST Chemistry WebBook:]
synonym: "p-tolyl alcohol" EXACT [ChemIDplus:]
synonym: "4-Hydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "4-Cresol" EXACT [KEGG COMPOUND:]
synonym: "p-Cresol" EXACT [KEGG COMPOUND:]
synonym: "P-CRESOL" EXACT [MSDchem:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWDCLRJOBJJRNH-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:2779 "Gmelin Registry Number"
xref: Beilstein:1305151 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:106-44-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01468 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-44-5 "CAS Registry Number"
xref: ChemIDplus:106-44-5 "CAS Registry Number"
xref: UM-BBD:c0127 "UM-BBD compID"
xref: MSDchem:PCR "MSDchem"
is_a: CHEBI:25399

[Term]
id: CHEBI:28054
name: o-cresol
alt_id: CHEBI:25617
alt_id: CHEBI:166997
alt_id: CHEBI:10609
def: "A cresol that has formula C7H8O." []
synonym: "2-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-hydroxy-1-methylbenzene" EXACT [ChemIDplus:]
synonym: "orthocresol" EXACT [ChemIDplus:]
synonym: "1-hydroxy-2-methylbenzene" EXACT [ChemIDplus:]
synonym: "o-Kresol" EXACT [NIST Chemistry WebBook:]
synonym: "2-cresol" EXACT [ChemIDplus:]
synonym: "2-hydroxytoluene" EXACT [ChemIDplus:]
synonym: "o-cresylic acid" EXACT [ChemIDplus:]
synonym: "ortho-cresol" EXACT [ChemIDplus:]
synonym: "2-Hydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "o-Methylphenol" EXACT [KEGG COMPOUND:]
synonym: "o-Cresol" EXACT [KEGG COMPOUND:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWVGKYWNOKOFNN-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:101619 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:95-48-7 "CAS Registry Number"
xref: Beilstein:506917 "Beilstein Registry Number"
xref: ChemIDplus:95-48-7 "CAS Registry Number"
xref: UM-BBD:c0281 "UM-BBD compID"
xref: KEGG COMPOUND:C01542 "KEGG COMPOUND"
xref: KEGG COMPOUND:95-48-7 "CAS Registry Number"
is_a: CHEBI:25399

[Term]
id: CHEBI:1800
name: 4-chloro-2-methylphenol
alt_id: CHEBI:428148
def: "A phenol that has formula C7H7ClO." []
synonym: "4-Chloro-2-cresol" EXACT [ChemIDplus:]
synonym: "4-chloro-2-methylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Chloro-o-cresol" EXACT [ChemIDplus:]
synonym: "4-Chloro-o-cresol" EXACT [ChemIDplus:]
synonym: "4-Chloro-2-methylphenol" EXACT [KEGG COMPOUND:]
synonym: "C7H7ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(Cl)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHPUJHQBPORFGV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03359 "KEGG COMPOUND"
xref: ChemIDplus:1570-64-5 "CAS Registry Number"
xref: KEGG COMPOUND:1570-64-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:1570-64-5 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_functional_parent CHEBI:28054

[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" EXACT [ChemIDplus:]
synonym: "2,3,5-Trihydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "C7H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O3/c1-4-2-5(8)3-6(9)7(4)10/h2-3,8-10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GIGNQZIJYUEWTI-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:767-81-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03338 "KEGG COMPOUND"
xref: ChEBI:c0156 "UM-BBD compID"
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" EXACT [NIST Chemistry WebBook:]
synonym: "toluene-2,4,6-triol" EXACT [NIST Chemistry WebBook:]
synonym: "2-methylphloroglucinol" EXACT [ChemIDplus:]
synonym: "2,4,6-trihydroxytoluene" EXACT [UM-BBD:]
synonym: "C7H8O3" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(O)cc(O)cc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPHYZRNTQNPLFI-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88-03-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:88-03-9 "CAS Registry Number"
xref: UM-BBD:c0510 "UM-BBD compID"
is_a: CHEBI:27119

[Term]
id: CHEBI:25566
name: nitrotoluene
is_a: CHEBI:27024

[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:357413
alt_id: CHEBI:34431
def: "A 4-nitrotoluene that has formula C7H7NO2." []
synonym: "4-methylnitrobenzene" EXACT [ChemIDplus:]
synonym: "p-nitrotoluene" EXACT [ChemIDplus:]
synonym: "para-Nitrotoluol" EXACT [ChemIDplus:]
synonym: "1-methyl-4-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-methylnitrobenzene" EXACT [ChemIDplus:]
synonym: "4-Nitrotoluol" EXACT [ChemIDplus:]
synonym: "PNT" EXACT [NIST Chemistry WebBook:]
synonym: "4-Nitrotoluene" EXACT [KEGG COMPOUND:]
synonym: "1-Methyl-4-nitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "C7H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZPTVNYMJQHSSEA-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1906911 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:99-99-0 "CAS Registry Number"
xref: Gmelin:26926 "Gmelin Registry Number"
xref: ChemIDplus:99-99-0 "CAS Registry Number"
xref: KEGG COMPOUND:99-99-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14394 "KEGG COMPOUND"
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
alt_id: CHEBI:530957
def: "A dinitrotoluene that has formula C7H6N2O4." []
synonym: "2,4-DNT" EXACT [ChemIDplus:]
synonym: "2,4-dinitrotoluol" EXACT [ChemIDplus:]
synonym: "2,4-dinitromethylbenzene" EXACT [ChemIDplus:]
synonym: "2,4-DNT" EXACT [KEGG COMPOUND:]
synonym: "1-methyl-2,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-dinitro-1-methylbenzene" EXACT [ChemIDplus:]
synonym: "DNT" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-Dinitrotoluene" EXACT [KEGG COMPOUND:]
synonym: "C7H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMBFBMJGBANMMK-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:121-14-2 "CAS Registry Number"
xref: ChemIDplus:121-14-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:121-14-2 "CAS Registry Number"
xref: KEGG COMPOUND:C11006 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "2,6-dinitromethylbenzene" EXACT [ChemIDplus:]
synonym: "2,6-Dinitrotoluene" EXACT [KEGG COMPOUND:]
synonym: "1-methyl-2,6-dinitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C7H6N2O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1c(cccc1N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTRDKALNCIHHNI-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2052046 "Beilstein Registry Number"
xref: KEGG COMPOUND:C11008 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:606-20-2 "CAS Registry Number"
xref: KEGG COMPOUND:606-20-2 "CAS Registry Number"
xref: ChemIDplus:606-20-2 "CAS Registry Number"
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 that has formula C7H5N3O6." []
synonym: "s-trinitrotoluene" EXACT [ChemIDplus:]
synonym: "Tritol" EXACT [ChemIDplus:]
synonym: "Trinitrotoluen" EXACT [ChEBI:]
synonym: "Trotyl" EXACT [ChemIDplus:]
synonym: "s-Trinitrotoluol" EXACT [ChemIDplus:]
synonym: "Trinitrotoluol" EXACT [ChEBI:]
synonym: "sym-Trinitrotoluol" EXACT [ChemIDplus:]
synonym: "trinitrotoluene" RELATED [NIST Chemistry WebBook:]
synonym: "2,4,6-TNT" EXACT [NIST Chemistry WebBook:]
synonym: "2-methyl-1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "TNT" EXACT [ChemIDplus:]
synonym: "1-methyl-2,4,6-trinitrobenzene" EXACT [ChemIDplus:]
synonym: "2,4,6-Trinitrotoluol" EXACT [ChemIDplus:]
synonym: "alpha-TNT" EXACT [NIST Chemistry WebBook:]
synonym: "2,4,6-trinitrotoluene" EXACT [MSDchem:]
synonym: "C7H5N3O6" RELATED FORMULA [ChEBI:]
synonym: "Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPSSULHKWOKEEL-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1887900 "Beilstein Registry Number"
xref: ChemIDplus:118-96-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:118-96-7 "CAS Registry Number"
xref: MSDchem:TNL "MSDchem"
relationship: has_functional_parent CHEBI:48113
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:33098
name: 2-nitrotoluene
alt_id: CHEBI:167111
def: "A nitrotoluene that has formula C7H7NO2." []
synonym: "1-methyl-2-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methyl-1-nitrobenzene" EXACT [ChemIDplus:]
synonym: "2-Nitrotoluol" EXACT [ChemIDplus:]
synonym: "ortho-Nitrotoluol" EXACT [ChemIDplus:]
synonym: "o-nitrotoluene" EXACT [ChemIDplus:]
synonym: "o-Nitrotoluol" EXACT [ChEBI:]
synonym: "ONT" EXACT [NIST Chemistry WebBook:]
synonym: "o-methylnitrobenzene" EXACT [ChemIDplus:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccccc1N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLAZTCDQAHEYBI-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:88-72-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:88-72-2 "CAS Registry Number"
is_a: CHEBI:25566

[Term]
id: CHEBI:39931
name: 3-nitrotoluene
alt_id: CHEBI:35228
alt_id: CHEBI:39924
alt_id: CHEBI:290758
def: "A nitrotoluene that has formula C7H7NO2." []
synonym: "meta-Nitrotoluol" EXACT [ChemIDplus:]
synonym: "m-nitrotoluene" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-3-nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-methylnitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "m-Nitrotoluol" EXACT [ChemIDplus:]
synonym: "3-Nitrotoluol" EXACT [ChemIDplus:]
synonym: "3-NITROTOLUENE" EXACT [MSDchem:]
synonym: "C7H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Cc1cccc(c1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QZYHIOPPLUPUJF-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:279176 "Gmelin Registry Number"
xref: Beilstein:1906910 "Beilstein Registry Number"
xref: ChemIDplus:99-08-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:99-08-1 "CAS Registry Number"
xref: MSDchem:3NT "MSDchem"
is_a: CHEBI:25566

[Term]
id: CHEBI:48725
name: alkenyltoluene
synonym: "alkenyltoluene" EXACT [ChEBI:]
synonym: "alkenyltoluenes" EXACT [ChEBI:]
is_a: CHEBI:27024

[Term]
id: CHEBI:48651
name: 2-(pent-4-enyl)toluene
def: "An alkenyltoluene that has formula C12H16." []
synonym: "1-methyl-2-(pent-4-en-1-yl)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-ortho-tolylpentene" EXACT [Patent:]
synonym: "5-(o-tolyl)-1-pentene" EXACT [Patent:]
synonym: "5-OTP" EXACT [Patent:]
synonym: "C12H16" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccccc1CCCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3,6-8,10H,1,4-5,9H2,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUCFBYVNDQNAHD-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2241318 "Beilstein Registry Number"
xref: Patent:EP1849758 "Patent"
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 nitro- derivative of benzene, carrying a single nitro substituent on the benzene ring." []
synonym: "oil of mirbane" EXACT [ChEBI:]
synonym: "nitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "NITROBENZENE" EXACT [MSDchem:]
synonym: "Nitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "Nitrobenzol" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LQNUZADURLCDLV-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:507540 "Beilstein Registry Number"
xref: Gmelin:50357 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:98-95-3 "CAS Registry Number"
xref: CiteXplore:11304127 "PubMed citation"
xref: ChemIDplus:98-95-3 "CAS Registry Number"
xref: ChEBI:c0313 "UM-BBD compID"
xref: MSDchem:NBZ "MSDchem"
xref: KEGG COMPOUND:98-95-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06813 "KEGG COMPOUND"
is_a: CHEBI:48109
is_a: CHEBI:51132

[Term]
id: CHEBI:44445
name: nimesulide
alt_id: CHEBI:44440
alt_id: CHEBI:7574
alt_id: CHEBI:185553
def: "An aromatic ether that has formula C13H12N2O5S." []
synonym: "4-NITRO-2-PHENOXYMETHANESULFONANILIDE" EXACT [MSDchem:]
synonym: "4'-nitro-2'-phenoxymethanesulfonanilide" EXACT [ChemIDplus:]
synonym: "Nimesulide" EXACT [KEGG DRUG:]
synonym: "N-(4-nitro-2-phenoxyphenyl)methanesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12N2O5S" RELATED FORMULA [KEGG DRUG:]
synonym: "CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYWYRSMBCFDLJT-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: MSDchem:NIM "MSDchem"
xref: Beilstein:2421175 "Beilstein Registry Number"
xref: ChemIDplus:51803-78-2 "CAS Registry Number"
xref: KEGG DRUG:D01049 "KEGG DRUG"
relationship: has_role CHEBI:35475
relationship: has_role CHEBI:35544
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:27798
is_a: CHEBI:35618

[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" EXACT [ChemIDplus:]
synonym: "C6H5NO5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)c(c(O)c1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO5/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,8-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSVQZFVXAUGEMT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1963331 "Beilstein Registry Number"
xref: ChemIDplus:16600-92-3 "CAS Registry Number"
is_a: CHEBI:22707
is_a: CHEBI:27798

[Term]
id: CHEBI:48110
name: trinitrobenzene
synonym: "Trinitrobenzol" EXACT [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" EXACT [ChEBI:]
synonym: "TNB" EXACT [ChemIDplus:]
synonym: "sym-trinitrobenzene" EXACT [ChemIDplus:]
synonym: "1,3,5-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "s-trinitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UATJOMSPNYCXIX-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:99-35-4 "CAS Registry Number"
xref: ChemIDplus:99-35-4 "CAS Registry Number"
xref: Gmelin:27979 "Gmelin Registry Number"
xref: Beilstein:1252144 "Beilstein Registry Number"
is_a: CHEBI:48110

[Term]
id: CHEBI:46149
name: picric acid
alt_id: CHEBI:32972
alt_id: CHEBI:46148
alt_id: CHEBI:278804
def: "A C-nitro compound that has formula C6H3N3O7." []
synonym: "2-hydroxy-1,3,5-trinitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "acide picrique" EXACT [ChemIDplus:]
synonym: "Pikrinsaeure" EXACT [ChemIDplus:]
synonym: "2,4,6-trinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PICRIC ACID" EXACT [MSDchem:]
synonym: "C6H3N3O7" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXNIZHLAWKMVMX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:423400 "Beilstein Registry Number"
xref: Gmelin:5312 "Gmelin Registry Number"
xref: ChemIDplus:88-89-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:88-89-1 "CAS Registry Number"
xref: MSDchem:TNF "MSDchem"
relationship: has_functional_parent CHEBI:48113
relationship: has_functional_parent CHEBI:15882
is_a: CHEBI:35716

[Term]
id: CHEBI:48114
name: 1,2,3-trinitrobenzene
def: "A trinitrobenzene that has formula C6H3N3O6." []
synonym: "1,2,3-Trinitrobenzol" EXACT [ChEBI:]
synonym: "1,2,3-trinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H3N3O6" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)c1cccc(c1N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONOWMDPHGJEBAZ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1984193 "Beilstein Registry Number"
xref: ChemIDplus:603-13-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:603-13-4 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3N3O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJJRABFYHOHGGU-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:802072 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:610-31-1 "CAS Registry Number"
xref: ChemIDplus:610-31-1 "CAS Registry Number"
is_a: CHEBI:48110

[Term]
id: CHEBI:51396
name: dinitrobenzene
synonym: "dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dinitrobenzol" EXACT [ChEBI:]
synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48109

[Term]
id: CHEBI:34053
name: 1,2-dinitrobenzene
alt_id: CHEBI:376991
synonym: "o-Dinitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dinitrobenzol" EXACT [ChemIDplus:]
synonym: "1,2-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-Dinitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "O=N(=O)c1ccccc1N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZUKQUVSCNEFMJ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:528-29-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14702 "KEGG COMPOUND"
xref: Beilstein:642224 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "m-DNB" EXACT [ChemIDplus:]
synonym: "1,3-Dinitrobenzol" EXACT [ChemIDplus:]
synonym: "2,4-Dinitrobenzene" EXACT [ChemIDplus:]
synonym: "meta-Dinitrobenzene" EXACT [ChemIDplus:]
synonym: "1,3-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N2O4" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)c1cccc(c1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDCYWAQPCXBPJA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:99-65-0 "CAS Registry Number"
xref: Beilstein:1105654 "Beilstein Registry Number"
is_a: CHEBI:51396

[Term]
id: CHEBI:51398
name: 1,4-dinitrobenzene
alt_id: CHEBI:376916
def: "Benzene disubstituted at positions 1 and 4 with nitro groups." []
synonym: "p-Dinitrobenzene" EXACT [ChemIDplus:]
synonym: "1,4-dinitrobenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4N2O4" RELATED FORMULA [ChemIDplus:]
synonym: "O=N(=O)c1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYFDQJRXFWGIBS-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:100-25-4 "CAS Registry Number"
xref: Beilstein:1105828 "Beilstein Registry Number"
is_a: CHEBI:51396

[Term]
id: CHEBI:26799
name: styrenes
is_a: CHEBI:33836

[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" EXACT [ChemIDplus:]
synonym: "7-bromomethyl-12-methylbenz[a]anthracene" EXACT [ChemIDplus:]
synonym: "7-(bromomethyl)-12-methyltetraphene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C20H15Br" RELATED FORMULA [ChEBI:]
synonym: "Cc1c2ccccc2c(CBr)c3ccc4ccccc4c13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IBWBDNBSIFGSLW-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16238-56-5 "CAS Registry Number"
xref: Beilstein:2056479 "Beilstein Registry Number"
relationship: has_role CHEBI:25435
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:37507
name: anthracenol
synonym: "hydroxyanthracenes" EXACT [ChEBI:]
synonym: "anthracenols" EXACT [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:]
xref: ChemIDplus:71036-28-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "anthranol" EXACT [ChemIDplus:]
synonym: "9-anthrol" EXACT [ChemIDplus:]
synonym: "anthracen-9-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-anthranol" EXACT [ChemIDplus:]
synonym: "9-anthracenol" EXACT [ChemIDplus:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1c2ccccc2cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AUKRYONWZHRJRE-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:ANF "MSDchem"
xref: Gmelin:185412 "Gmelin Registry Number"
xref: ChemIDplus:529-86-2 "CAS Registry Number"
xref: Beilstein:1869416 "Beilstein Registry Number"
is_a: CHEBI:37088
relationship: is_tautomer_of CHEBI:33835

[Term]
id: CHEBI:37090
name: 1-anthrol
def: "An anthrol that has formula C14H10O." []
synonym: "alpha-hydroxyanthracene" EXACT [ChemIDplus:]
synonym: "alpha-anthrol" EXACT [ChemIDplus:]
synonym: "anthracen-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-anthracenol" EXACT [ChemIDplus:]
synonym: "1-anthrol" EXACT [ChemIDplus:]
synonym: "1-hydroxyanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc2cc3ccccc3cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MUVQKFGNPGZBII-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:610-50-4 "CAS Registry Number"
xref: Beilstein:1869102 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:610-50-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "2-hydroxyanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "2-anthranol" EXACT [ChemIDplus:]
synonym: "2-anthracenol" EXACT [ChemIDplus:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2cc3ccccc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQBWUVWMUXGILF-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:613-14-9 "CAS Registry Number"
xref: ChemIDplus:613-14-9 "CAS Registry Number"
xref: Beilstein:1910178 "Beilstein Registry Number"
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
alt_id: CHEBI:339766
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" EXACT [ChemIDplus:]
synonym: "3,4,9-trihydroxyanthracene" EXACT [ChemIDplus:]
synonym: "anthrarobin" EXACT [ChemIDplus:]
synonym: "3,4-dihydroxyanthranol" EXACT [ChemIDplus:]
synonym: "C14H10O3" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc2c(O)c3ccccc3cc2c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TZIQWQARHPGHIG-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:1650428 "PubMed citation"
xref: ChemIDplus:577-33-3 "CAS Registry Number"
xref: ChemIDplus:3531675 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "anthracene-1,8,9-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthralin" EXACT [KEGG COMPOUND:]
synonym: "1,8-dihydroxyanthranol" EXACT [NIST Chemistry WebBook:]
synonym: "1,8,9-anthratriol" EXACT [ChemIDplus:]
synonym: "1,8-dihydroxy-9-anthranol" EXACT [NIST Chemistry WebBook:]
synonym: "C14H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc2cc3cccc(O)c3c(O)c12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUTJCNNFTOIOGT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:480-22-8 "CAS Registry Number"
xref: KEGG COMPOUND:C06831 "KEGG COMPOUND"
xref: ChemIDplus:480-22-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:480-22-8 "CAS Registry Number"
xref: ChemIDplus:1976792 "Beilstein Registry Number"
is_a: CHEBI:37505
relationship: is_tautomer_of CHEBI:37510

[Term]
id: CHEBI:38993
name: anthroic acid
synonym: "anthroic acids" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "anthracene-9-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "9-carboxyanthracene" EXACT [ChemIDplus:]
synonym: "A9C" EXACT [KEGG COMPOUND:]
synonym: "9-Anthroic acid" EXACT [KEGG COMPOUND:]
synonym: "9-anthracenecarboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "anthracene-10-carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "ANCA" EXACT [ChemIDplus:]
synonym: "C15H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)c1c2ccccc2cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGWFJBFNAQHLEF-WYUMXYHSCC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:723-62-6 "CAS Registry Number"
xref: Beilstein:1875336 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13699 "KEGG COMPOUND"
xref: ChemIDplus:723-62-6 "CAS Registry Number"
xref: KEGG COMPOUND:723-62-6 "CAS Registry Number"
xref: Gmelin:876899 "Gmelin Registry Number"
is_a: CHEBI:38993

[Term]
id: CHEBI:38994
name: 1-anthroic acid
def: "An anthroic acid that has formula C15H10O2." []
synonym: "1-anthracenecarboxylic acid" EXACT [ChemIDplus:]
synonym: "anthracene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H10O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1cccc2cc3ccccc3cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCFAKBRKTKVJPO-WYUMXYHSCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:607-42-1 "CAS Registry Number"
xref: Beilstein:2212362 "Beilstein Registry Number"
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-anthracenecarboxylic acid" EXACT [ChemIDplus:]
synonym: "2-anthroic acid" EXACT [ChemIDplus:]
synonym: "C15H10O2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)c1ccc2cc3ccccc3cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZRJYURCNBXIST-WYUMXYHSCY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:613-08-1 "CAS Registry Number"
xref: Gmelin:2474671 "Gmelin Registry Number"
xref: Beilstein:2330722 "Beilstein Registry Number"
is_a: CHEBI:38993

[Term]
id: CHEBI:33835
name: anthrone
alt_id: CHEBI:305199
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" EXACT [NIST Chemistry WebBook:]
synonym: "9,10-dihydro-9-oxoanthracene" EXACT [NIST Chemistry WebBook:]
synonym: "carbothrone" EXACT [ChemIDplus:]
synonym: "anthrone" EXACT [NIST Chemistry WebBook:]
synonym: "Az-O" EXACT [ChEBI:]
synonym: "anthranone" EXACT [ChemIDplus:]
synonym: "9-oxoanthracene" EXACT [ChemIDplus:]
synonym: "C14H10O" RELATED FORMULA [ChEBI:]
synonym: "O=C1c2ccccc2Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJGDLRCDCYRQOQ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:90-44-8 "CAS Registry Number"
xref: Gmelin:875472 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:90-44-8 "CAS Registry Number"
xref: Beilstein:1910173 "Beilstein Registry Number"
xref: CiteXplore:14500876 "PubMed citation"
relationship: is_tautomer_of CHEBI:40753
is_a: CHEBI:46955

[Term]
id: CHEBI:37510
name: anthralin
alt_id: CHEBI:166687
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" EXACT [ChemIDplus:]
synonym: "1,8-dihydroxyanthrone" EXACT [ChemIDplus:]
synonym: "1,8-dihydroxy-9-anthrone" EXACT [NIST Chemistry WebBook:]
synonym: "1,8-dihydroxy-9(10H)-anthracenone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUZWLKWWNNJHPT-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2054360 "Beilstein Registry Number"
xref: CiteXplore:1640019 "PubMed citation"
xref: ChemIDplus:1143-38-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:1143-38-0 "CAS Registry Number"
relationship: has_functional_parent CHEBI:33835
relationship: is_tautomer_of CHEBI:2756
is_a: CHEBI:46955

[Term]
id: CHEBI:3686
name: chrysophanol-9-anthrone
alt_id: CHEBI:304789
def: "An anthracene that has formula C15H12O3." []
synonym: "chrysothrone" EXACT [ChemIDplus:]
synonym: "1,8-dihydroxy-3-methylanthrone" EXACT [ChemIDplus:]
synonym: "1,8-dihydroxy-3-methyl-9(10H)-anthracenone" EXACT [ChemIDplus:]
synonym: "Chrysophanic acid 9-anthrone" EXACT [KEGG COMPOUND:]
synonym: "Chrysophanol anthrone" EXACT [KEGG COMPOUND:]
synonym: "1,8-dihydroxy-3-methylanthracen-9(10H)-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chrysarobin" EXACT [KEGG COMPOUND:]
synonym: "chrysophanol-9-anthrone" EXACT [ChemIDplus:]
synonym: "C15H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZZBWSNKBZKPGAK-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2333642 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10314 "KEGG COMPOUND"
xref: ChemIDplus:491-58-7 "CAS Registry Number"
xref: LIPID MAPS:LMPK13040005 "LIPID MAPS instance"
xref: KEGG COMPOUND:491-58-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:37510
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" EXACT [ChEBI:]
synonym: "9,10-bis(phenylethynyl)anthracene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anthracene, 9,10-bis(2-phenylethynyl)-" EXACT [ChemIDplus:]
synonym: "C30H18" RELATED FORMULA [ChemIDplus:]
synonym: "c1ccc(cc1)C#Cc2c3ccccc3c(C#Cc4ccccc4)c5ccccc25" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZHBOFZNNPZNWGB-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10075-85-1 "CAS Registry Number"
xref: Beilstein:1891432 "Beilstein Registry Number"
is_a: CHEBI:46955
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:51676
name: 9,10-diphenylanthracene
synonym: "c1ccc(cc1)-c1c2ccccc2c(-c2ccccc2)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCNCGHJSNVOIKE-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46955
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
synonym: "C20H24N2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ADZLKYIUIDQSBV-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:8215847 "Beilstein Registry Number"
is_a: CHEBI:46955
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:134778
name: N,N'-Bis(2-(dimethylamino)ethyl)-9,10-anthracenebis(methylamine)
alt_id: CHEBI:52114
synonym: "CN(C)CCNCc1c2ccccc2c(CNCCN(C)C)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NQNIIYOBGWAPDR-UHFFFAOYAX" EXACT 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" EXACT [ChEBI:]
synonym: "acene aldehydes" EXACT [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" EXACT [ChEBI:]
synonym: "acene-dialdehydes" EXACT [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" EXACT [ChEBI:]
synonym: "2,3-acene-dialdehydes" EXACT [ChEBI:]
synonym: "acene-2,3-dicarbaldehyde" EXACT [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" EXACT [ChemIDplus:]
synonym: "2,3-Ada" EXACT [ChemIDplus:]
synonym: "C16H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1cc2cc3ccccc3cc2cc1C([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H10O2/c17-9-15-7-13-5-11-3-1-2-4-12(11)6-14(13)8-16(15)10-18/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTKKRNQMBYGFMV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:4311457 "Beilstein Registry Number"
xref: ChemIDplus:76197-35-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "acene-9,10-dialdehydes" EXACT [ChEBI:]
synonym: "9,10-acene-dialdehydes" EXACT [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" EXACT [ChemIDplus:]
synonym: "anthracene-9,10-dicarbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "C16H10O2" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)c1c2ccccc2c(C([H])=O)c3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C16H10O2/c17-9-15-11-5-1-2-6-12(11)16(10-18)14-8-4-3-7-13(14)15/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBRUFOSORMQHES-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1874888 "Beilstein Registry Number"
xref: ChemIDplus:7044-91-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "acene-diesters" EXACT [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" EXACT [ChemIDplus:]
synonym: "9,10-anthradiol, diacetate" EXACT [ChemIDplus:]
synonym: "anthracene-9,10-diyl diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "9,10-anthracenediol, diacetate" EXACT [ChemIDplus:]
synonym: "anthrahydroquinone diacetate" EXACT [ChemIDplus:]
synonym: "C18H14O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)Oc1c2ccccc2c(OC(C)=O)c3ccccc13" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RURGWVZQAKAYDM-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:604-66-0 "CAS Registry Number"
xref: ChemIDplus:2335936 "Beilstein Registry Number"
is_a: CHEBI:51304

[Term]
id: CHEBI:51571
name: diphenylethane
def: "Compounds containing two phenyl groups connected by an ethyl linker." []
synonym: "diphenylethanes" EXACT [ChEBI:]
is_a: CHEBI:33836

[Term]
id: CHEBI:34047
name: 1,2-dihydrostilbene
alt_id: CHEBI:282192
def: "A diphenylethane that has formula C14H14." []
synonym: "diphenylethane" RELATED [ChEBI:]
synonym: "Bibenzyl" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Diphenylethane" EXACT [KEGG COMPOUND:]
synonym: "Dibenzyl" EXACT [KEGG COMPOUND:]
synonym: "sym-Diphenylethane" EXACT [ChemIDplus:]
synonym: "(2-Phenylethyl)benzene" EXACT [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)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWUWMCYKGHVNAV-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:103-29-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14685 "KEGG COMPOUND"
xref: KEGG COMPOUND:103-29-7 "CAS Registry Number"
xref: ChemIDplus:103-29-7 "CAS Registry Number"
xref: Beilstein:508068 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:33836

[Term]
id: CHEBI:38884
name: diphenylmethane
def: "A diarylmethane that has formula C13H12." []
synonym: "alpha-phenyltoluene" EXACT [NIST Chemistry WebBook:]
synonym: "benzylbenzene" EXACT [ChemIDplus:]
synonym: "1,1'-methylenebisbenzene" EXACT [ChemIDplus:]
synonym: "diphenylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "1,1'-dimethylenebis(benzene)" EXACT [NIST Chemistry WebBook:]
synonym: "ditan" EXACT [ChemIDplus:]
synonym: "(phenylmethyl)benzene" EXACT [NIST Chemistry WebBook:]
synonym: "Diphenylmethan" EXACT [ChEBI:]
synonym: "1,1'-methylenedibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C13H12" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZZYITDELCSZES-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1904982 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:101-81-5 "CAS Registry Number"
xref: ChemIDplus:101-81-5 "CAS Registry Number"
xref: Gmelin:27805 "Gmelin Registry Number"
is_a: CHEBI:51614

[Term]
id: CHEBI:51616
name: 1,2'-dinaphthylmethane
def: "A diarylmethane that has formula C21H16." []
synonym: "1-naphthyl-2-naphthylmethane" EXACT [NIST Chemistry WebBook:]
synonym: "1-(2-naphthalenylmethyl)naphthalene" EXACT [ChemIDplus:]
synonym: "alpha,beta'-dinaphthylmethane" EXACT [ChEBI:]
synonym: "(1-Naphthyl)(2-naphthyl)methane" EXACT [NIST Chemistry WebBook:]
synonym: "1-(naphthalen-2-ylmethyl)naphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(2-naphthylmethyl)naphthalene" EXACT [IUPAC:]
synonym: "C21H16" RELATED FORMULA [ChEBI:]
synonym: "C(c1ccc2ccccc2c1)c3cccc4ccccc34" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPCYJQRKJVLCBS-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:611-48-3 "CAS Registry Number"
xref: ChemIDplus:611-48-3 "CAS Registry Number"
xref: Beilstein:2050526 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "p-Tetraphenyl" EXACT [ChemIDplus:]
synonym: "Benzerythrene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Diphenylbiphenyl" EXACT [ChemIDplus:]
synonym: "p-Quaterphenyl" EXACT [ChemIDplus:]
synonym: "C24H18" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GPRIERYVMZVKTC-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:135-70-6 "CAS Registry Number"
xref: ChemIDplus:135-70-6 "CAS Registry Number"
xref: Beilstein:1912745 "Beilstein Registry Number"
is_a: CHEBI:33836

[Term]
id: CHEBI:52242
name: 1,4-Diphenylbenzene
alt_id: CHEBI:584277
def: "A benzenoid aromatic compound that has formula C18H14." []
synonym: "p-Diphenylbenzene" EXACT [ChemIDplus:]
synonym: "1,1':4',1''-Terphenyl" EXACT [ChemIDplus:]
synonym: "p-Terphenyl" EXACT [ChemIDplus:]
synonym: "Santowax P" EXACT [ChemIDplus:]
synonym: "p-Triphenyl" EXACT [ChemIDplus:]
synonym: "PTP" EXACT [ChemIDplus:]
synonym: "1,4-Diphenylbenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Phenylbiphenyl" EXACT [ChemIDplus:]
synonym: "C18H14" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)-c1ccc(cc1)-c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJKSTNDFUHDPQJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:92-94-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:92-94-4 "CAS Registry Number"
xref: Beilstein:1908447 "Beilstein Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:33598
is_a: CHEBI:35295

[Term]
id: CHEBI:36785
name: carbobicyclic compound
synonym: "carbobicyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:35294
is_a: CHEBI:33636

[Term]
id: CHEBI:36786
name: 1,2,3,4-tetrahydronaphthalene
is_a: CHEBI:36785

[Term]
id: CHEBI:34448
name: 5,6,7,8-tetrahydro-2-naphthol
synonym: "Oc1ccc2CCCCc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMKXSOXZAXIOPJ-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36786

[Term]
id: CHEBI:45900
name: 5,6,7,8-tetrahydro-1-naphthol
alt_id: CHEBI:608145
alt_id: CHEBI:45897
alt_id: CHEBI:36788
synonym: "Oc1cccc2CCCCc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7,11H,1-2,4,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCWNNOCLLOHZIG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36786

[Term]
id: CHEBI:34447
name: 5,6,7,8-tetrahydro-2-naphthoic acid
synonym: "OC(=O)c1ccc2CCCCc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSWXAGBBPCRION-XWKXFZRBCO" EXACT 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:24790
alt_id: CHEBI:422620
alt_id: CHEBI:30428
def: "An indane that has formula C9H10." []
synonym: "indane" EXACT [IUPAC:]
synonym: "Indan" EXACT [ChemIDplus:]
synonym: "2,3-dihydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzocyclopentane" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PQNFLJBBNBOBRQ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:496-11-7 "CAS Registry Number"
xref: Gmelin:67817 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:496-11-7 "CAS Registry Number"
xref: Beilstein:1904376 "Beilstein Registry Number"
is_a: CHEBI:46940
is_a: CHEBI:35428

[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" EXACT [ChemIDplus:]
synonym: "1-hydroxyhydrindene" EXACT [NIST Chemistry WebBook:]
synonym: "indan-1-ol" EXACT [UniProt:]
synonym: "Indan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C9H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIAPLDFPUUJILH-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:6351-10-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:6351-10-6 "CAS Registry Number"
xref: Beilstein:2042960 "Beilstein Registry Number"
xref: Gmelin:131005 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01710 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:37911
is_a: CHEBI:30879
relationship: has_role CHEBI:35703

[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" EXACT [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" EXACT [IUPAC:]
synonym: "1-Formyl-2-indanone" EXACT [KEGG COMPOUND:]
synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C1C(=O)Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TTZVRMUMCHLXAS-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6135946 "Beilstein Registry Number"
xref: UM-BBD:c0401 "UM-BBD compID"
xref: KEGG COMPOUND:C07726 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:27930
is_a: CHEBI:24094

[Term]
id: CHEBI:27534
name: 2-formylindan-1-one
alt_id: CHEBI:1099
alt_id: CHEBI:19580
def: "A formylindanone that has formula C10H8O2." []
synonym: "1-oxoindane-2-carbaldehyde" EXACT [IUPAC:]
synonym: "1-oxo-2,3-dihydro-1H-indene-2-carbaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Formyl-1-indanone" EXACT [KEGG COMPOUND:]
synonym: "C10H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=O)C1Cc2ccccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H8O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6,8H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWROWRUAPHQSLF-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07719 "KEGG COMPOUND"
xref: KEGG COMPOUND:56794-24-2 "CAS Registry Number"
xref: Beilstein:1865293 "Beilstein Registry Number"
xref: UM-BBD:c0394 "UM-BBD compID"
relationship: has_functional_parent CHEBI:17404
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" EXACT [ChEBI:]
synonym: "C9H8O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24789

[Term]
id: CHEBI:27930
name: indan-2-one
alt_id: CHEBI:422672
alt_id: CHEBI:19664
alt_id: CHEBI:1173
def: "An indanone that has formula C9H8O." []
synonym: "beta-hydrindone" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-dihydro-2H-inden-2-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Indanone" EXACT [KEGG COMPOUND:]
synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1Cc2ccccc2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMJJFEIKYGFCAT-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:615-13-4 "CAS Registry Number"
xref: Beilstein:636550 "Beilstein Registry Number"
xref: Gmelin:464655 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:615-13-4 "CAS Registry Number"
xref: UM-BBD:c0402 "UM-BBD compID"
xref: KEGG COMPOUND:615-13-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07727 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "2,3-dihydro-1H-inden-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydrindone" EXACT [NIST Chemistry WebBook:]
synonym: "Indanone" EXACT [KEGG COMPOUND:]
synonym: "1-Indanone" EXACT [KEGG COMPOUND:]
synonym: "Hydrindone" EXACT [KEGG COMPOUND:]
synonym: "indanone" RELATED [UniProt:]
synonym: "C9H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1CCc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNXSIUBBGPHDDE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:83-33-0 "CAS Registry Number"
xref: Gmelin:142414 "Gmelin Registry Number"
xref: Beilstein:507957 "Beilstein Registry Number"
xref: KEGG COMPOUND:C01504 "KEGG COMPOUND"
xref: KEGG COMPOUND:83-33-0 "CAS Registry Number"
xref: ChemIDplus:83-33-0 "CAS Registry Number"
xref: UM-BBD:c0395 "UM-BBD compID"
is_a: CHEBI:38132

[Term]
id: CHEBI:35428
name: ortho-fused bicyclic hydrocarbon
synonym: "ortho-fused bicyclic hydrocarbon" EXACT [ChEBI:]
synonym: "ortho-fused bicyclic hydrocarbons" EXACT [ChEBI:]
is_a: CHEBI:33637
is_a: CHEBI:36785

[Term]
id: CHEBI:37910
name: indene
alt_id: CHEBI:24791
alt_id: CHEBI:35303
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-7H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BQTJMKIHKULPCZ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:279203 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-4,6-7H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZTNHPMKPSZDSI-UHFFFAOYAO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1,3-7H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QPRAQLAXVQPPKA-UHFFFAOYAU" EXACT 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" EXACT [ChEBI:]
synonym: "C10H11" RELATED FORMULA [ChEBI:]
synonym: "C1C=CC=Cc2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h1-6,8-9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHVULKQHRQZNMW-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:28193 "Gmelin Registry Number"
xref: Beilstein:2038514 "Beilstein Registry Number"
is_a: CHEBI:37517

[Term]
id: CHEBI:8647
name: purpurogallin
alt_id: CHEBI:203693
synonym: "2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "Purpurogallin" EXACT [KEGG COMPOUND:]
synonym: "purpurogalline" EXACT [ChemIDplus:]
synonym: "2,3,4,6-tetrahydroxy-5H-benzocycloheptene-5-one" EXACT [ChemIDplus:]
synonym: "2,3,4,6-tetrahydroxybenzocyclohepten-5-one" EXACT [ChemIDplus:]
synonym: "Oc1cc2cccc(O)c(=O)c2c(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h12H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDGFFVCWBZVLCE-XWKXFZRBCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1978265 "Beilstein Registry Number"
xref: ChemIDplus:569-77-7 "CAS Registry Number"
xref: KEGG COMPOUND:569-77-7 "CAS Registry Number"
xref: KEGG COMPOUND:C09964 "KEGG COMPOUND"
relationship: has_parent_hydride CHEBI:37513

[Term]
id: CHEBI:37518
name: 7H-benzocycloheptene
def: "A benzocycloheptene that has formula C10H11." []
synonym: "3,4-benzotropilidene" EXACT [NIST Chemistry WebBook:]
synonym: "7H-benzo[7]annulene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H11" RELATED FORMULA [ChEBI:]
synonym: "C1C=Cc2ccccc2C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H10/c1-2-6-10-8-4-5-9-11(10)7-3-1/h2-9H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AATMCCVYMZDTCD-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:264-09-5 "CAS Registry Number"
xref: Beilstein:2038211 "Beilstein Registry Number"
is_a: CHEBI:37517

[Term]
id: CHEBI:38141
name: dihydronaphthalene
synonym: "dihydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:29828-28-2 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Delta(1)-dialin" EXACT [NIST Chemistry WebBook:]
synonym: "C10H10" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2ccccc2C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEIFWROAQVVDBN-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:447-53-0 "CAS Registry Number"
xref: Gmelin:533563 "Gmelin Registry Number"
xref: Beilstein:1851372 "Beilstein Registry Number"
xref: ChemIDplus:447-53-0 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUPIVZHYVSCYLX-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:612-17-9 "CAS Registry Number"
xref: Gmelin:1601335 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:612-17-9 "CAS Registry Number"
xref: Beilstein:2038640 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWKKDGVKAXUQEB-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2551908 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWKKDGVKAXUQEB-AOOOYVTPBQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:2203621 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-10H/t9-,10-" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWKKDGVKAXUQEB-MGCOHNPYBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:2203620 "Beilstein Registry Number"
is_a: CHEBI:38144

[Term]
id: CHEBI:38853
name: decalin
def: "An ortho-fused bicyclic hydrocarbon that has formula C10H18." []
synonym: "Dekalin" EXACT [ChemIDplus:]
synonym: "decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "naphthane" EXACT [NIST Chemistry WebBook:]
synonym: "Naphthan" EXACT [NIST Chemistry WebBook:]
synonym: "bicyclo[4.4.0]decane" EXACT [NIST Chemistry WebBook:]
synonym: "Decahydronaphthalin" EXACT [ChEBI:]
synonym: "perhydronaphthalene" EXACT [ChemIDplus:]
synonym: "decalin" EXACT [ChemIDplus:]
synonym: "Dekahydronaphthalin" EXACT [ChEBI:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "C1CCC2CCCCC2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNBZCPXTIHJBJL-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:91-17-8 "CAS Registry Number"
xref: ChemIDplus:91-17-8 "CAS Registry Number"
xref: Gmelin:185147 "Gmelin Registry Number"
xref: Beilstein:878165 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "cis-bicyclo[4.4.0]decane" EXACT [NIST Chemistry WebBook:]
synonym: "cis-decalin" EXACT [ChemIDplus:]
synonym: "(4as,8as)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-perhydronaphthalene" EXACT [ChemIDplus:]
synonym: "c-decalin" EXACT [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1([H])CCCC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNBZCPXTIHJBJL-AOOOYVTPBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:1900822 "Beilstein Registry Number"
xref: Beilstein:6473987 "Beilstein Registry Number"
xref: ChemIDplus:493-01-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:493-01-6 "CAS Registry Number"
xref: Gmelin:1043060 "Gmelin Registry Number"
is_a: CHEBI:38853

[Term]
id: CHEBI:38863
name: trans-decalin
def: "A decalin that has formula C10H18." []
synonym: "t-decalin" EXACT [NIST Chemistry WebBook:]
synonym: "trans-perhydronaphthalene" EXACT [ChemIDplus:]
synonym: "(4ar,8ar)-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-decahydronaphthalene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-bicyclo[4.4.0]decane" EXACT [NIST Chemistry WebBook:]
synonym: "C10H18" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@@]1([H])CCCC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2/t9-,10-" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNBZCPXTIHJBJL-MGCOHNPYBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2036251 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:493-02-7 "CAS Registry Number"
xref: ChemIDplus:493-02-7 "CAS Registry Number"
xref: Beilstein:6473986 "Beilstein Registry Number"
is_a: CHEBI:38853

[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:]
xref: ChemIDplus:16423-19-1 "CAS Registry Number"
xref: Beilstein:3536356 "Beilstein Registry Number"
relationship: has_parent_hydride CHEBI:38863

[Term]
id: CHEBI:46702
name: (-)-geosmin
def: "A geosmin that has formula C12H22O." []
synonym: "octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol" EXACT [ChemIDplus:]
synonym: "(4S-(4alpha,4aalpha,8abeta))-octahydro-4,8a-dimethyl-4a(2H)-naphthol" EXACT [ChemIDplus:]
synonym: "Geosmin" RELATED [ChemIDplus:]
synonym: "(4S,4aS,8aR)-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLPUXFOGCDVKGO-TUAOUCFPBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:2410491 "Beilstein Registry Number"
xref: ChemIDplus:19700-21-1 "CAS Registry Number"
xref: Beilstein:4656415 "Beilstein Registry Number"
is_a: CHEBI:46703
relationship: is_enantiomer_of CHEBI:46705

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLPUXFOGCDVKGO-GRYCIOLGBV" EXACT InChIKey [ChEBI:]
xref: Beilstein:4656416 "Beilstein Registry Number"
xref: Beilstein:2204573 "Beilstein Registry Number"
is_a: CHEBI:46703
relationship: is_enantiomer_of CHEBI:46702

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHLPKAGDPWUOOT-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2035817 "Beilstein Registry Number"
xref: ChemIDplus:185-94-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:185-94-4 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHLPKAGDPWUOOT-SYDPRGILBC" EXACT InChIKey [ChEBI:]
xref: Beilstein:3028787 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "hexahydroindan" EXACT [ChemIDplus:]
synonym: "octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrindan" EXACT [NIST Chemistry WebBook:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
synonym: "C1CCC2CCCC2C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:496-10-6 "CAS Registry Number"
xref: Beilstein:2321743 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:496-10-6 "CAS Registry Number"
is_a: CHEBI:35428

[Term]
id: CHEBI:49306
name: cis-hydrindane
def: "A hydrindane that has formula C9H16." []
synonym: "cis-Hydrindan" EXACT [NIST Chemistry WebBook:]
synonym: "(3aR,7aS)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-octahydro-1H-indene" EXACT [NIST Chemistry WebBook:]
synonym: "cis-bicyclo[4.3.0]nonane" EXACT [NIST Chemistry WebBook:]
synonym: "cis-Hexahydroindan" EXACT [ChEBI:]
synonym: "cis-perhydroindene" EXACT [NIST Chemistry WebBook:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
synonym: "[H][C@@]12CCCC[C@]1([H])CCC2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-DTORHVGOBI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:4551-51-3 "CAS Registry Number"
xref: ChemIDplus:4551-51-3 "CAS Registry Number"
xref: Beilstein:1900701 "Beilstein Registry Number"
is_a: CHEBI:49301

[Term]
id: CHEBI:49307
name: trans-hydrindane
synonym: "trans-bicyclo[4.3.0]nonane" EXACT [NIST Chemistry WebBook:]
synonym: "trans-Hexahydroindan" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(3aR,7aR)-octahydro-1H-indene" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-octahydro-1H-indene" EXACT [NIST Chemistry WebBook:]
synonym: "trans-Hydrindan" EXACT [NIST Chemistry WebBook:]
synonym: "trans-Hexahydrindan" EXACT [NIST Chemistry WebBook:]
synonym: "C9H16" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:3296-50-2 "CAS Registry Number"
xref: ChemIDplus:3296-50-2 "CAS Registry Number"
xref: Beilstein:3193690 "Beilstein Registry Number"
xref: Beilstein:3193691 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-IUCAKERBBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1900702 "Beilstein Registry Number"
is_a: CHEBI:49307
relationship: is_enantiomer_of CHEBI:49309

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H16/c1-2-5-9-7-3-6-8(9)4-1/h8-9H,1-7H2/t8-,9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNRNAKTVFSZAFA-RKDXNWHRBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2408442 "Beilstein Registry Number"
is_a: CHEBI:49307
relationship: is_enantiomer_of CHEBI:49308

[Term]
id: CHEBI:38032
name: carbotricyclic compound
synonym: "carbotricyclic compounds" EXACT [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:11089
alt_id: CHEBI:18467
def: "An acenaphthene that has formula C12H10O2." []
synonym: "rel-(1R,2R)-1,2-dihydroacenaphthylene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-1,2-dihydro-1,2-acenaphthylenediol" EXACT [NIST Chemistry WebBook:]
synonym: "(+/-)-trans-Acenaphthene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "(+/-)-trans-acenaphthene-1,2-diol" EXACT [ChEBI:]
synonym: "C12H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1[C@H](O)c2cccc3cccc1c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARGFAPRYULRPAN-VXGBXAGGBK" EXACT InChIKey [ChEBI:]
xref: Beilstein:2617351 "Beilstein Registry Number"
xref: Beilstein:2617350 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:2963-87-3 "CAS Registry Number"
xref: ChemIDplus:2963-87-3 "CAS Registry Number"
xref: KEGG COMPOUND:C04167 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10" RELATED FORMULA [ChEBI:]
synonym: "C1Cc2cccc3cccc1c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWRYPZZKDGJXCA-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:386081 "Beilstein Registry Number"
xref: Gmelin:261742 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:83-32-9 "CAS Registry Number"
xref: ChemIDplus:83-32-9 "CAS Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:38032

[Term]
id: CHEBI:23359
name: colchicine
alt_id: CHEBI:107767
def: "A carbotricyclic compound that has formula C22H25NO6." []
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: "COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAKHMKGGTNLKSZ-MPIMZMORCX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:54192-66-4 "CAS Registry Number"
xref: Beilstein:2228812 "Beilstein Registry Number"
is_a: CHEBI:38032

[Term]
id: CHEBI:27882
name: (S)-colchicine
alt_id: CHEBI:3811
alt_id: CHEBI:114440
def: "A colchicine that has formula C22H25NO6." []
synonym: "colchicina" EXACT [DrugBank:]
synonym: "Colchicin" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "colchicinum" EXACT [DrugBank:]
synonym: "7alphaH-colchicine" EXACT [NIST Chemistry WebBook:]
synonym: "Colchicine" EXACT [KEGG COMPOUND:]
synonym: "C22H25NO6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAKHMKGGTNLKSZ-IKNPWOKSDD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:64-86-8 "CAS Registry Number"
xref: ChemIDplus:64-86-8 "CAS Registry Number"
xref: KEGG DRUG:D00570 "KEGG DRUG"
xref: DrugBank:DB01394 "DrugBank"
xref: Beilstein:2228813 "Beilstein Registry Number"
xref: KEGG COMPOUND:64-86-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07592 "KEGG COMPOUND"
relationship: has_role CHEBI:25435
is_a: CHEBI:23359
relationship: is_enantiomer_of CHEBI:51074

[Term]
id: CHEBI:51074
name: (R)-colchicine
alt_id: CHEBI:242445
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: "COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)NC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAKHMKGGTNLKSZ-ZJHKTUGWDL" EXACT InChIKey [ChEBI:]
xref: Beilstein:3226657 "Beilstein Registry Number"
is_a: CHEBI:23359
relationship: is_enantiomer_of CHEBI:27882

[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" EXACT [ChEBI:]
synonym: "calixarenes" EXACT IUPAC_NAME [IUPAC:]
synonym: "calixarenos" EXACT [IUPAC:]
synonym: "calizarenos" EXACT [IUPAC:]
synonym: "calixarene" RELATED [IUPAC:]
is_a: CHEBI:35294
is_a: CHEBI:51197

[Term]
id: CHEBI:51200
name: substituted calixarene
synonym: "substituted calixarenes" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCUQVAUQRGDGKP-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2035735 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGEIYNNFQMAPMD-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2550536 "Beilstein Registry Number"
is_a: CHEBI:51200

[Term]
id: CHEBI:51417
name: calixresorcarenes
def: "Compounds containing a calixresorcarene skeleton." []
synonym: "resorcarene" EXACT [ChEBI:]
synonym: "resorcinarene" EXACT [ChEBI:]
synonym: "calixresorcinarenes" EXACT [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
relationship: has_role CHEBI:22582
is_a: CHEBI:33598

[Term]
id: CHEBI:25480
name: naphthohydroquinone antibiotic
is_a: CHEBI:49319
is_a: CHEBI:51475

[Term]
id: CHEBI:22565
name: ansamycin
is_a: CHEBI:25480

[Term]
id: CHEBI:26790
name: streptovaricin
is_a: CHEBI:22565

[Term]
id: CHEBI:39146
name: trichostatin
synonym: "trichostatins" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C17H21N2O3.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/f/h3*18H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WTWHYHPOGZUENL-PBICQYNSDA" EXACT 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" EXACT [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" EXACT [ChEBI:]
synonym: "quinodimethanes" EXACT [ChEBI:]
synonym: "xylylene" EXACT [ChEBI:]
synonym: "xylylenes" EXACT [ChEBI:]
is_a: CHEBI:52404

[Term]
id: CHEBI:52410
name: p-quinodimethane
def: "A quinodimethane that has formula C8H8." []
synonym: "3,6-dimethylidenecyclohexa-1,4-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,4-quinodimethane" EXACT [ChEBI:]
synonym: "p-xylylene" EXACT [ChEBI:]
synonym: "3,6-bis(methylene)-1,4-cyclohexadiene" EXACT [ChemIDplus:]
synonym: "C8H8" RELATED FORMULA [ChEBI:]
synonym: "C=c1ccc(=C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRNFFDZCBYOZJY-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:502-86-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:502-86-3 "CAS Registry Number"
xref: Beilstein:1847542 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-quinodimethane" EXACT [ChEBI:]
synonym: "o-Xylylene" EXACT [ChemIDplus:]
synonym: "5,6-dimethylidenecyclohexa-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H8" RELATED FORMULA [ChEBI:]
synonym: "C=c1ccccc1=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H8/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XURVRZSODRHRNK-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:32796-95-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:32796-95-5 "CAS Registry Number"
xref: Beilstein:2036283 "Beilstein Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "4-methylidenecyclohexa-2,5-dien-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-quinone methide" EXACT [ChEBI:]
synonym: "C7H6O" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC(=O)C=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O/c1-6-2-4-7(8)5-3-6/h2-5H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJPNKYLDSDFUPG-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:502-87-4 "CAS Registry Number"
xref: ChemIDplus:502-87-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "C7H6O" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC=CC1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6O/c1-6-4-2-3-5-7(6)8/h2-5H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSDWWGAIPUNJAX-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1922177 "Beilstein Registry Number"
is_a: CHEBI:52407

[Term]
id: CHEBI:33659
name: organic aromatic compound
synonym: "organic aromatic compounds" EXACT [ChEBI:]
is_a: CHEBI:33655
is_a: CHEBI:33832

[Term]
id: CHEBI:51958
name: organic polycyclic compound
synonym: "organic polycyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:33832
is_a: CHEBI:33635

[Term]
id: CHEBI:51959
name: organic tricyclic compound
synonym: "organic tricyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:51958

[Term]
id: CHEBI:36809
name: tricyclic antidepressant
synonym: "tricyclic antidepressants" EXACT [ChEBI:]
synonym: "antidepresivos triciclicos" EXACT [ChEBI:]
synonym: "tricyclic antidepressant drugs" EXACT [ChEBI:]
synonym: "tricyclic antidepressive agents" EXACT [ChEBI:]
synonym: "antidepresivo triciclico" EXACT [ChEBI:]
relationship: has_role CHEBI:35469
is_a: CHEBI:51959

[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" EXACT [IUPAC:]
is_a: CHEBI:33832

[Term]
id: CHEBI:51999
name: fulvene
def: "A fulvene that has formula C6H6." []
synonym: "fulvene" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-methylidenecyclopenta-1,3-diene" EXACT IUPAC_NAME [IUPAC:]
synonym: "fulveno" EXACT [IUPAC:]
synonym: "fulvene" EXACT [ChEBI:]
synonym: "Fulven" EXACT [ChEBI:]
synonym: "5-methylene-1,3-cyclopentadiene" EXACT [NIST Chemistry WebBook:]
synonym: "C6H6" RELATED FORMULA [ChEBI:]
synonym: "C=C1C=CC=C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGTKVMVZBBZCKQ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2035989 "Beilstein Registry Number"
xref: Gmelin:404831 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:497-20-1 "CAS Registry Number"
xref: ChemIDplus:497-20-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "C10H14" RELATED FORMULA [ChEBI:]
synonym: "CC1=C(C)C(=C)C(C)=C1C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14/c1-6-7(2)9(4)10(5)8(6)3/h1H2,2-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYLMKTLFCIGRQD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:76089-59-3 "CAS Registry Number"
xref: Gmelin:82633 "Gmelin Registry Number"
xref: ChemIDplus:76089-59-3 "CAS Registry Number"
xref: Beilstein:3535755 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H9N3/c1-9(2)5-6-7-3-4-8-6/h3-5H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPWVWAMQJRNLIU-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:11354737 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "cyanogen" RELATED [NIST Chemistry WebBook:]
synonym: "bis(nitridocarbon)(C--C)" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxalonitrile" EXACT [IUPAC:]
synonym: "(CN)2" EXACT [ChEBI:]
synonym: "NCCN" RELATED [IUPAC:]
synonym: "oxalic nitrile" EXACT [NIST Chemistry WebBook:]
synonym: "dicyan" EXACT [NIST Chemistry WebBook:]
synonym: "dicyanogen" EXACT [NIST Chemistry WebBook:]
synonym: "ethanedinitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2N2" EXACT [IUPAC:]
synonym: "C2N2" RELATED FORMULA [ChEBI:]
synonym: "N#CC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2N2/c3-1-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMANVNJQNLATNU-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:460-19-5 "CAS Registry Number"
xref: Gmelin:1090 "Gmelin Registry Number"
xref: Beilstein:1732464 "Beilstein Registry Number"
xref: ChemIDplus:460-19-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "diselanedicarbonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "NCSeSeCN" EXACT [ChEBI:]
synonym: "C2N2Se2" RELATED FORMULA [ChEBI:]
synonym: "N#C[Se][Se]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2N2Se2/c3-1-5-6-2-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=SSGHNQPVSRJHEO-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1740564 "Beilstein Registry Number"
xref: Gmelin:101078 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "allenes" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:50860

[Term]
id: CHEBI:37601
name: allene
alt_id: CHEBI:291537
def: "An allene that has formula C3H4." []
synonym: "1,2-propadiene" EXACT [NIST Chemistry WebBook:]
synonym: "propa-1,2-diene" EXACT [IUPAC:]
synonym: "allene" EXACT IUPAC_NAME [IUPAC:]
synonym: "propadiene" EXACT [ChemIDplus:]
synonym: "dimethylenemethane" EXACT [NIST Chemistry WebBook:]
synonym: "CH2=C=CH2" EXACT [NIST Chemistry WebBook:]
synonym: "C3H4" RELATED FORMULA [ChEBI:]
synonym: "C=C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4/c1-3-2/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IYABWNGZIDDRAK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:463-49-0 "CAS Registry Number"
xref: Beilstein:1730774 "Beilstein Registry Number"
xref: Gmelin:860 "Gmelin Registry Number"
xref: ChemIDplus:463-49-0 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1,2,3-butatriene" EXACT [ChemIDplus:]
synonym: "buta-1,2,3-triene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H4" RELATED FORMULA [ChEBI:]
synonym: "C=C=C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H4/c1-3-4-2/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHVXVDDUYCELKP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2873-50-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:2873-50-9 "CAS Registry Number"
xref: Beilstein:1718757 "Beilstein Registry Number"
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" EXACT [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" EXACT [IUPAC:]
is_a: CHEBI:36606

[Term]
id: CHEBI:37798
name: cyclic phosphorus acid anhydride
synonym: "cyclic phosphorus acid anhydrides" EXACT [ChEBI:]
is_a: CHEBI:36607

[Term]
id: CHEBI:16517
name: cyclotriphosphoric acid
alt_id: CHEBI:29204
alt_id: CHEBI:15260
alt_id: CHEBI:9726
def: "A cyclic phosphorus acid anhydride that has formula H3O9P3." []
synonym: "1,3,5,2,4,6-trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimetaphosphoric acid" EXACT [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" EXACT [IUPAC:]
synonym: "cyclo-triphosphoric acid" EXACT [IUPAC:]
synonym: "tri-mu-oxido-tris(hydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimetaphosphate" RELATED [UniProt:]
synonym: "Trimetaphosphate" EXACT [KEGG COMPOUND:]
synonym: "H3O9P3" RELATED FORMULA [ChEBI:]
synonym: "OP1(=O)OP(O)(=O)OP(O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/f/h1,3,5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZSFNUJOCKMOGB-FJKVYDRBCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13566-25-1 "CAS Registry Number"
xref: KEGG COMPOUND:C02466 "KEGG COMPOUND"
is_a: CHEBI:33457
is_a: CHEBI:33596
is_a: CHEBI:37798


[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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:36608

[Term]
id: CHEBI:29664
name: phospho(1-aminoethyl)(2-carboxypropyl)phosphinic acid
is_a: CHEBI:37786

[Term]
id: CHEBI:29205
name: diphosphonic acid
def: "An acyclic phosphorus acid anhydride that has formula H4O5P2." []
synonym: "H2P2H2O5" EXACT [IUPAC:]
synonym: "pyrophosphonic acid" EXACT [ChemIDplus:]
synonym: "mu-oxido-bis(hydridohydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(OH)P(H)(O)OP(H)(O)(OH)]" EXACT [IUPAC:]
synonym: "diphosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O5P2" RELATED FORMULA [ChEBI:]
synonym: "[H]P(O)(=O)OP([H])(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O5P2/c1-6(2)5-7(3)4/h6-7H,(H,1,2)(H,3,4)/f/h1,3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XQRLCLUYWUNEEH-VMHSEWHDCX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:36465-90-4 "CAS Registry Number"
xref: Gmelin:82148 "Gmelin Registry Number"
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:33463
is_a: CHEBI:37786

[Term]
id: CHEBI:29888
name: diphosphoric acid
alt_id: CHEBI:45067
alt_id: CHEBI:8683
def: "An acyclic phosphorus acid anhydride that has formula H4O7P2." []
synonym: "acide diphosphorique" EXACT [ChEBI:]
synonym: "Diphosphorsaeure" EXACT [ChEBI:]
synonym: "Pyrophosphorsaeure" EXACT [ChEBI:]
synonym: "PYROPHOSPHATE" EXACT [MSDchem:]
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" EXACT [IUPAC:]
synonym: "[(HO)2P(O)OP(O)(OH)2]" EXACT [IUPAC:]
synonym: "Pyrophosphoric acid" EXACT [KEGG COMPOUND:]
synonym: "H4O7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPPKVPWEQAFLFU-DLYQCVMXCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2466-09-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:2466-09-3 "CAS Registry Number"
xref: Gmelin:82619 "Gmelin Registry Number"
xref: MSDchem:PPV "MSDchem"
xref: KEGG COMPOUND:C00013 "KEGG COMPOUND"
xref: KEGG COMPOUND:2466-09-3 "CAS Registry Number"
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:33017
is_a: CHEBI:37786

[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" EXACT [ChEBI:]
synonym: "acide triphosphorique" EXACT [ChEBI:]
synonym: "Triphosphorsaeure" EXACT [ChEBI:]
synonym: "catena-triphosphoric acid" EXACT [IUPAC:]
synonym: "H5P3O10" EXACT [IUPAC:]
synonym: "mu-[hydroxidotrioxidophosphato(2-)-1kappaO,2kappaO]-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(dihydroxidodioxidophosphato)hydroxidooxidophosphorus" 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: "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: "TRIPHOSPHATE" EXACT [MSDchem:]
synonym: "triphosphoric acid" EXACT [MSDchem:]
synonym: "H5O10P3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(=O)OP(O)(=O)OP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h1-2,4-5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UNXRWKVEANCORM-NJRRFGNWCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:185379 "Gmelin Registry Number"
xref: ChemIDplus:10380-08-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00536 "KEGG COMPOUND"
xref: MSDchem:3PO "MSDchem"
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" EXACT [ChEBI:]
synonym: "H4O10P3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:39949
is_a: CHEBI:24433

[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)" EXACT [ChEBI:]
synonym: "Polyphosphoric acids" EXACT [ChemIDplus:]
synonym: "Condensed phosphoric acid" EXACT [ChemIDplus:]
synonym: "Phospholeum" EXACT [ChemIDplus:]
synonym: "Superphosphoric acid" EXACT [ChemIDplus:]
synonym: "H2O(HO3P)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:8017-16-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00890 "KEGG COMPOUND"
is_a: CHEBI:37786
is_a: CHEBI:33457

[Term]
id: CHEBI:37787
name: acyclic mixed acid anhydride
synonym: "acyclic mixed acid anhydrides" EXACT [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: "monothiocarboxylic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "monothiocarboxylic acids" RELATED [ChEBI:]
is_a: CHEBI:33307

[Term]
id: CHEBI:26952
name: thioacetic acid
synonym: "ethanethioic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioessigsaeure" EXACT [ChEBI:]
xref: KEGG COMPOUND:C01857 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "acetyl mercaptan" EXACT [NIST Chemistry WebBook:]
synonym: "CH3COSH" EXACT [NIST Chemistry WebBook:]
synonym: "ethanethioic S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thioacetic acid" EXACT [KEGG COMPOUND:]
synonym: "C2H4OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(S)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUYAAUVXQSMXQP-JLSKMEETCF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:507-09-5 "CAS Registry Number"
xref: Gmelin:49262 "Gmelin Registry Number"
xref: Beilstein:773684 "Beilstein Registry Number"
xref: KEGG COMPOUND:507-09-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01857 "KEGG COMPOUND"
is_a: CHEBI:26952
relationship: is_tautomer_of CHEBI:46800

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4OS/c1-2(3)4/h1H3,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DUYAAUVXQSMXQP-TULZNQERCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1216872 "Gmelin Registry Number"
xref: Beilstein:1733298 "Beilstein Registry Number"
is_a: CHEBI:26952
relationship: is_tautomer_of CHEBI:16555

[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: "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" EXACT [ChemIDplus:]
synonym: "C7H6OS2" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccccc1C(S)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJQLEJAVGARHGQ-BGGKNDAXCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:527-89-9 "CAS Registry Number"
xref: Beilstein:2828634 "Beilstein Registry Number"
is_a: CHEBI:35736
relationship: has_role CHEBI:35475

[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" EXACT [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:13804
alt_id: CHEBI:22288
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 [UniProt:]
synonym: "Alcohol" EXACT [KEGG COMPOUND:]
synonym: "CHOR3" RELATED FORMULA [ChEBI:]
synonym: "HOR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC([*])([*])[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00069 "KEGG COMPOUND"
is_a: CHEBI:33822

[Term]
id: CHEBI:5653
name: hemiacetal
def: "Compounds with the general structure 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJGPEAXUHQRLNC-JZKKDOLYBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1239016 "Beilstein Registry Number"
xref: KEGG COMPOUND:C09804 "KEGG COMPOUND"
xref: LIPID MAPS:LMPR0102070017 "LIPID MAPS instance"
xref: KEGG COMPOUND:550-45-8 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJGPEAXUHQRLNC-PEBGCTIMBG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:38131

[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
alt_id: CHEBI:291624
def: "A hydroxyether that has formula C4H10O2." []
synonym: "ethylene glycol ethyl ether" EXACT [ChemIDplus:]
synonym: "2EE" EXACT [NIST Chemistry WebBook:]
synonym: "ethylene glycol monoethyl ether" EXACT [ChemIDplus:]
synonym: "2-ethoxyethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOCH2CH2OC2H5" EXACT [NIST Chemistry WebBook:]
synonym: "2-ethoxyethyl alcohol" EXACT [ChemIDplus:]
synonym: "beta-ethoxyethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Oxitol" EXACT [ChemIDplus:]
synonym: "Cellosolve" EXACT [ChemIDplus:]
synonym: "2-Ethoxyethanol" EXACT [KEGG COMPOUND:]
synonym: "2-ETHOXYETHANOL" EXACT [MSDchem:]
synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:110-80-5 "CAS Registry Number"
xref: Beilstein:1098271 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:110-80-5 "CAS Registry Number"
xref: Gmelin:82142 "Gmelin Registry Number"
xref: KEGG COMPOUND:110-80-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14687 "KEGG COMPOUND"
xref: MSDchem:ETX "MSDchem"
is_a: CHEBI:46789
relationship: has_role CHEBI:48356

[Term]
id: CHEBI:46790
name: 2-methoxyethanol
alt_id: CHEBI:19677
alt_id: CHEBI:44217
alt_id: CHEBI:615029
def: "A hydroxyether that has formula C3H8O2." []
synonym: "methyl oxitol" EXACT [ChemIDplus:]
synonym: "HOCH2CH2OCH3" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxy-2-methoxyethane" EXACT [ChemIDplus:]
synonym: "beta-methoxyethanol" EXACT [NIST Chemistry WebBook:]
synonym: "monomethyl ethylene glycol ether" EXACT [ChemIDplus:]
synonym: "Methyl cellosolve" EXACT [ChemIDplus:]
synonym: "2-methoxyethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-methoxy-1-ethanol" EXACT [ChemIDplus:]
synonym: "3-oxa-1-butanol" EXACT [ChemIDplus:]
synonym: "2-hydroxyethyl methyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "2-METHOXYETHANOL" EXACT [MSDchem:]
synonym: "C3H8O2" RELATED FORMULA [ChEBI:]
synonym: "COCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XNWFRZJHXBZDAG-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:81877 "Gmelin Registry Number"
xref: ChemIDplus:109-86-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:109-86-4 "CAS Registry Number"
xref: ChemIDplus:1731074 "Beilstein Registry Number"
xref: MSDchem:MXE "MSDchem"
relationship: has_role CHEBI:48356
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O2/c1-4-2-3/h3H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHWYCFISAQVCCP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4461-52-3 "CAS Registry Number"
xref: Beilstein:1900186 "Beilstein Registry Number"
xref: Gmelin:100639 "Gmelin Registry Number"
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: "3,6,9,12-tetraoxaicosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetraethylene glycol monoctyl ether" EXACT [ChemIDplus:]
synonym: "(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE" EXACT [MSDchem:]
synonym: "3,6,9,12-tetraoxaeicosan-1-ol" EXACT [ChemIDplus:]
synonym: "C16H34O5" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEOZZFHAVXYAMB-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:19327-39-0 "CAS Registry Number"
xref: Beilstein:1781226 "Beilstein Registry Number"
xref: MSDchem:C8E "MSDchem"
is_a: CHEBI:46792
relationship: has_functional_parent CHEBI:44920

[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" EXACT [MSDchem:]
synonym: "C13H28O7" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHHGCKHKTAJLOM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:2362829 "Gmelin Registry Number"
xref: MSDchem:P15 "MSDchem"
xref: Beilstein:1784773 "Beilstein Registry Number"
xref: ChemIDplus:23601-40-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:23601-40-3 "CAS Registry Number"
is_a: CHEBI:46792
relationship: has_functional_parent CHEBI:49793

[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" EXACT [MSDchem:]
synonym: "C55H112O28" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISGUIIHZEJGUGQ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MSDchem:PEU "MSDchem"
is_a: CHEBI:46792
relationship: has_functional_parent CHEBI:46795

[Term]
id: CHEBI:46793
name: poly(ethylene glycol)
alt_id: CHEBI:53230
def: "A polymer composed of repeating ethyleneoxy units." []
synonym: "alpha-hydro-omega-hydroxypoly(oxy-1,2-ethanediyl)" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-ethanediol homopolymer" EXACT [ChemIDplus:]
synonym: "Polyaethylenglykole" EXACT [ChEBI:]
synonym: "PEG" EXACT [ChemIDplus:]
synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" RELATED [NIST Chemistry WebBook:]
synonym: "ethylene glycol homopolymer" EXACT [ChemIDplus:]
synonym: "alpha-hydro-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Macrogol" EXACT [ChemIDplus:]
synonym: "Polyethylene glycol" EXACT [ChemIDplus:]
synonym: "alpha,omega-hydroxypoly(ethylene oxide)" EXACT [NIST Chemistry WebBook:]
synonym: "polyethylene glycols" EXACT [ChEBI:]
synonym: "ethylene glycol polymer" EXACT [ChemIDplus:]
synonym: "polyethylene glycol" EXACT [ChEBI:]
synonym: "Polyaethylenglykol" EXACT [ChEBI:]
synonym: "Glycols, polyethylene" EXACT [ChemIDplus:]
synonym: "polyoxyethylene" EXACT [SUBMITTER:]
synonym: "poly(ethyleneoxide)" EXACT [SUBMITTER:]
synonym: "PEG" EXACT [ChEBI:]
synonym: "PEO" EXACT [SUBMITTER:]
synonym: "poly(oxyethylene)" EXACT [SUBMITTER:]
synonym: "polyethylene oxide" EXACT [SUBMITTER:]
synonym: "POE" EXACT [SUBMITTER:]
synonym: "(C2H4O)n" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:25322-68-3 "CAS Registry Number"
xref: Beilstein:8197326 "Beilstein Registry Number"
xref: ChemIDplus:25322-68-3 "CAS Registry Number"
is_a: CHEBI:46792

[Term]
id: CHEBI:39524
name: dodecaethylene glycol
def: "A poly(ethylene glycol) that has formula C24H50O13." []
synonym: "3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "DODECAETHYLENE GLYCOL" EXACT [MSDchem:]
synonym: "C24H50O13" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRZXKWFJEFFURH-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1895802 "Beilstein Registry Number"
xref: MSDchem:12P "MSDchem"
xref: ChemIDplus:6790-09-6 "CAS Registry Number"
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 [MSDchem:]
synonym: "C18H38O10" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YZUUTMGDONTGTN-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MSDchem:2PE "MSDchem"
xref: ChemIDplus:1804294 "Beilstein Registry Number"
xref: ChemIDplus:3386-18-3 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "Polidocanol" EXACT [KEGG COMPOUND:]
synonym: "DODECYL NONA ETHYLENE GLYCOL ETHER" EXACT [MSDchem:]
synonym: "C30H62O10" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONJQDTZCDSESIW-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:1895308 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13493 "KEGG COMPOUND"
xref: KEGG COMPOUND:3055-99-0 "CAS Registry Number"
xref: ChemIDplus:3055-99-0 "CAS Registry Number"
xref: MSDchem:CE9 "MSDchem"
relationship: has_functional_parent CHEBI:39784
is_a: CHEBI:46792

[Term]
id: CHEBI:59168
name: nonaethylene glycol monomethyl ether
synonym: "COCCOCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VVHAVLIDQNWEKF-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46792
relationship: has_functional_parent CHEBI:39784

[Term]
id: CHEBI:44920
name: tetraethylene glycol
def: "A poly(ethylene glycol) that has formula C8H18O5." []
synonym: "TETRAETHYLENE GLYCOL" EXACT [MSDchem:]
synonym: "3,6,9-trioxaundecane-1,11-diol" EXACT [ChemIDplus:]
synonym: "3,6,9-trioxaundecan-1,11-diol" EXACT [NIST Chemistry WebBook:]
synonym: "PEG-4" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-[oxybis(2,1-ethanediyloxy)]bisethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-(2-[2-(2-hydroxyethoxy)ethoxy]ethoxy)ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-[oxybis(ethane-2,1-diyloxy)]diethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H18O5" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWHCKJMYHZGTIT-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1634320 "Beilstein Registry Number"
xref: MSDchem:PG4 "MSDchem"
xref: ChemIDplus:112-60-7 "CAS Registry Number"
xref: Gmelin:102668 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:112-60-7 "CAS Registry Number"
is_a: CHEBI:46793

[Term]
id: CHEBI:39631
name: pentaethylene glycol
def: "A poly(ethylene glycol) that has formula C10H22O6." []
synonym: "3,6,9,12-tetraoxatetradecane-1,14-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PENTAETHYLENE GLYCOL" EXACT [MSDchem:]
synonym: "HO[CH2CH2O]5H" EXACT [NIST Chemistry WebBook:]
synonym: "C10H22O6" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLFNLZLINWHATN-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:4792-15-8 "CAS Registry Number"
xref: ChemIDplus:4792-15-8 "CAS Registry Number"
xref: Gmelin:722135 "Gmelin Registry Number"
xref: ChemIDplus:1635593 "Beilstein Registry Number"
xref: MSDchem:1PE "MSDchem"
is_a: CHEBI:46793

[Term]
id: CHEBI:49793
name: hexaethylene glycol
alt_id: CHEBI:49792
alt_id: CHEBI:44878
def: "A poly(ethylene glycol) that has formula C12H26O7." []
synonym: "HEXAETHYLENE GLYCOL" EXACT [MSDchem:]
synonym: "3,6,9,12,15-pentaoxaheptadecane-1,17-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexagol" EXACT [NIST Chemistry WebBook:]
synonym: "hexaoxyethylene glycol" EXACT [ChemIDplus:]
synonym: "PEG-6" EXACT [ChemIDplus:]
synonym: "C12H26O7" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIRDTKBZINWQAW-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2615-15-8 "CAS Registry Number"
xref: ChemIDplus:2615-15-8 "CAS Registry Number"
xref: Gmelin:754022 "Gmelin Registry Number"
xref: MSDchem:P6G "MSDchem"
xref: ChemIDplus:1638281 "Beilstein Registry Number"
is_a: CHEBI:46793

[Term]
id: CHEBI:44762
name: hexaethylene glycol monophosphate
synonym: "PHOSPHORYL-HEXAETHYLENE GLYCOL" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h14-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTMCGHPIYOSATH-VPQZEOPVCS" EXACT InChIKey [ChEBI:]
xref: MSDchem:PE6 "MSDchem"
relationship: has_functional_parent CHEBI:49793

[Term]
id: CHEBI:44758
name: formylmethyl hexaethylene glycol
synonym: "20-hydroxy-3,6,9,12,15,18-hexaoxaicosan-1-al" EXACT IUPAC_NAME [IUPAC:]
synonym: "O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL" EXACT [MSDchem:]
synonym: "C14H28O8" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)COCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CTLLATPOKUEFSQ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MSDchem:P4C "MSDchem"
relationship: has_functional_parent CHEBI:49793

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ROBWXMBKZRGUGK-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:7564183 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BPOKBDAASNIQMO-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:10328095 "Beilstein Registry Number"
is_a: CHEBI:46793

[Term]
id: CHEBI:39558
name: tetratriacontaethylene glycol monomethyl ether
synonym: "POLYETHYLENE GLYCOL (N=34)" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUYXVWGKCKTUMF-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MSDchem:15P "MSDchem"
relationship: has_functional_parent CHEBI:46798

[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" EXACT [MSDchem:]
synonym: "C16H34O9" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLZWNFNQMJAZGY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1800447 "Beilstein Registry Number"
xref: MSDchem:PE8 "MSDchem"
xref: ChemIDplus:5117-19-1 "CAS Registry Number"
is_a: CHEBI:46793

[Term]
id: CHEBI:41527
name: octaethyleneglycol monododecyl ether
alt_id: CHEBI:610232
synonym: "3,6,9,12,15,18,21,24-octaoxahexatriacontan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dodecyloctaethyleneglycol monoether" EXACT [ChemIDplus:]
synonym: "n-dodecyl octaethylene glycol monoether" EXACT [ChemIDplus:]
synonym: "O-DODECANYL OCTAETHYLENE GLYCOL" EXACT [MSDchem:]
synonym: "Octaethyleneglycol-dodecylmonoether" EXACT [ChemIDplus:]
synonym: "Octaethyleneglycol monododecyl ether" EXACT [ChemIDplus:]
synonym: "C28H58O9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YYELLDKEOUKVIQ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1893466 "Beilstein Registry Number"
xref: MSDchem:CE1 "MSDchem"
xref: ChemIDplus:3055-98-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:44794

[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" EXACT [NIST Chemistry WebBook:]
synonym: "3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL" EXACT [MSDchem:]
synonym: "Heptaethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "3,6,9,12,15,18-hexaoxaicosane-1,20-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C14H30O8" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XPJRQAIZZQMSCM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1792815 "Beilstein Registry Number"
xref: ChemIDplus:5617-32-3 "CAS Registry Number"
xref: Gmelin:760027 "Gmelin Registry Number"
xref: MSDchem:P33 "MSDchem"
xref: NIST Chemistry WebBook:5617-32-3 "CAS Registry Number"
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: "1,2-bis(2-hydroxyethoxy)ethane" EXACT [ChemIDplus:]
synonym: "2,2'-ethylenedioxybis(ethanol)" EXACT [ChemIDplus:]
synonym: "2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHANOL" EXACT [MSDchem:]
synonym: "2,2'-ethylenedioxydiethanol" EXACT [ChemIDplus:]
synonym: "Triethylenglykol" EXACT [NIST Chemistry WebBook:]
synonym: "di-beta-hydroxyethoxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "Triethylene glycol" EXACT [ChemIDplus:]
synonym: "2-[2-(2-hydroxyethoxy)ethoxy]ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "TEG" EXACT [ChemIDplus:]
synonym: "3,6-dioxaoctane-1,8-diol" EXACT [NIST Chemistry WebBook:]
synonym: "C6H14O4" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIBGPFATKBEMQZ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:112-27-6 "CAS Registry Number"
xref: MSDchem:PIG "MSDchem"
xref: NIST Chemistry WebBook:112-27-6 "CAS Registry Number"
xref: Beilstein:969357 "Beilstein Registry Number"
xref: Gmelin:260942 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSVXZQVXSXSQRO-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:6235143 "Beilstein Registry Number"
is_a: CHEBI:46793

[Term]
id: CHEBI:46550
name: decaethylene glycol
def: "A poly(ethylene glycol) that has formula C20H42O11." []
synonym: "Polyethylene glycol 500" EXACT [ChemIDplus:]
synonym: "3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL" EXACT [MSDchem:]
synonym: "Polyoxyethylene (10)" EXACT [ChemIDplus:]
synonym: "3,6,9,12,15,18,21,24,27-nonaoxanonacosane-1,29-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEG-10" EXACT [ChemIDplus:]
synonym: "C20H42O11" RELATED FORMULA [ChEBI:]
synonym: "OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DTPCFIHYWYONMD-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:5579-66-8 "CAS Registry Number"
xref: MSDchem:XPE "MSDchem"
xref: Beilstein:1891396 "Beilstein Registry Number"
xref: Gmelin:2117128 "Gmelin Registry Number"
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: "PEG-MEM" EXACT [SUBMITTER:]
synonym: "alpha-(methacryloyloxy)-omega-methylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEGMEM" EXACT [SUBMITTER:]
synonym: "poly(ethylene glycol)methyl ether methacrylate" EXACT [SUBMITTER:]
synonym: "poly(ethylene glycol)methylether methacrylate" EXACT [SUBMITTER:]
synonym: "InChI=1/C7H12O3/c1-6(2)7(8)10-5-4-9-3/h1,4-5H2,2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXYJVFYWCLAXHO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:9993734 "Beilstein Registry Number"
is_a: CHEBI:46793

[Term]
id: CHEBI:53378
name: poly(ethylene glycol dimethacrylate)
def: "A poly(ethylene glycol) compound terminated with methacrylate groups." []
synonym: "poly (ethylene glycol) dimethacrylate" EXACT [SUBMITTER:]
synonym: "Ethylene glycol dimethacrylate homopolymer" EXACT [ChemIDplus:]
synonym: "poly(ethylene glycol dimethacrylate)" EXACT [SUBMITTER:]
synonym: "PEG-DMA" EXACT [SUBMITTER:]
synonym: "poly(ethyleneglycol dimethacrylate)" EXACT [SUBMITTER:]
synonym: "Poly(ethylene glycol dimethacrylate)" EXACT [ChemIDplus:]
synonym: "poly(ethylene glycol) dimethacrylate" EXACT [SUBMITTER:]
synonym: "alpha-(methacryloyloxy)-omega-methacryloylpoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyethylene glycol dimethacrylate" EXACT [SUBMITTER:]
synonym: "InChI=1/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-UHFFFAOYAH" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:25721-76-0 "CAS Registry Number"
xref: Beilstein:9253557 "Beilstein Registry Number"
xref: Beilstein:10521313 "Beilstein Registry Number"
xref: Beilstein:10521315 "Beilstein Registry Number"
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)" EXACT [SUBMITTER:]
synonym: "poly(ethyleneglycol) diacrylate" EXACT [SUBMITTER:]
synonym: "PEG-DA" EXACT [SUBMITTER:]
synonym: "poly(ethyleneglycoldiacrylate)" EXACT [SUBMITTER:]
synonym: "alpha-(acryloyloxy)-omega-acryloylpoly(ethyleneoxy)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyethyleneglycol diacrylate" EXACT [SUBMITTER:]
synonym: "InChI=1/C8H10O4/c1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUDUQBURMYMBIJ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:9253556 "Beilstein Registry Number"
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" EXACT [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" EXACT INN [ChemIDplus:]
synonym: "Tween 40" EXACT [SUBMITTER:]
synonym: "InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFKFHLTUCJZJO-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: KEGG DRUG:9005-66-7 "CAS Registry Number"
xref: Beilstein:10244698 "Beilstein Registry Number"
xref: ChemIDplus:9005-66-7 "CAS Registry Number"
xref: Beilstein:8476328 "Beilstein Registry Number"
xref: KEGG DRUG:D05566 "KEGG DRUG"
is_a: CHEBI:53422
relationship: has_role CHEBI:38828

[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" EXACT INN [ChemIDplus:]
synonym: "Polysorbate" RELATED INN [KEGG DRUG:]
synonym: "Tween 20" EXACT [SUBMITTER:]
synonym: "Polyoxyethylene sorbitan monolaurate" EXACT [ChemIDplus:]
synonym: "Polyoxyethylene (20) sorbitan monolaurate" EXACT [ChemIDplus:]
synonym: "InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFKFHLTUCJZJO-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: Beilstein:8973037 "Beilstein Registry Number"
xref: ChemIDplus:9005-64-5 "CAS Registry Number"
xref: KEGG DRUG:D05565 "KEGG DRUG"
xref: KEGG DRUG:9005-64-5 "CAS Registry Number"
is_a: CHEBI:53422
relationship: has_role CHEBI:38828

[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" EXACT INN [ChemIDplus:]
synonym: "Polyoxyethylene (60) sorbitan monostearate" EXACT [ChemIDplus:]
synonym: "Polysorbate" RELATED INN [KEGG DRUG:]
synonym: "Tween 60" EXACT [SUBMITTER:]
synonym: "PEG-60 Sorbitan stearate" EXACT [ChemIDplus:]
synonym: "Polyoxyethylene sorbitan monostearate" EXACT [ChemIDplus:]
synonym: "InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=HMFKFHLTUCJZJO-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: KEGG DRUG:D05567 "KEGG DRUG"
xref: Beilstein:8476329 "Beilstein Registry Number"
xref: Beilstein:10149223 "Beilstein Registry Number"
xref: ChemIDplus:9005-67-8 "CAS Registry Number"
xref: KEGG DRUG:9005-67-8 "CAS Registry Number"
is_a: CHEBI:53422
relationship: has_role CHEBI:38828

[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" EXACT [ChemIDplus:]
synonym: "Polysorbate 80" EXACT INN [KEGG DRUG:]
synonym: "Polyoxyethylene sorbitan oleate" EXACT [ChemIDplus:]
synonym: "Polyethylene oxide sorbitan mono-oleate" EXACT [ChemIDplus:]
synonym: "Glycol (polysorbate 80)" EXACT [ChemIDplus:]
synonym: "Tween 80" EXACT [SUBMITTER:]
synonym: "InChI=1/C32H60O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(36)40-25-24-37-26-28(38-21-18-33)32-31(41-23-20-35)29(27-42-32)39-22-19-34/h9-10,28-29,31-35H,2-8,11-27H2,1H3/b10-9-" EXACT InChI [ChEBI:]
synonym: "InChIKey=HDTIFOGXOGLRCB-KTKRTIGZBU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11625 "KEGG COMPOUND"
xref: KEGG COMPOUND:9005-65-6 "CAS Registry Number"
xref: KEGG DRUG:9005-65-6 "CAS Registry Number"
xref: ChemIDplus:9005-65-6 "CAS Registry Number"
xref: Beilstein:8187125 "Beilstein Registry Number"
xref: KEGG DRUG:D01067 "KEGG DRUG"
is_a: CHEBI:53422
relationship: has_role CHEBI:38828

[Term]
id: CHEBI:53449
name: methoxypoly(ethylene glycol)
def: "A poly(ethylene glycol) terminated with a methyl group at one end." []
synonym: "MPEG" EXACT [SUBMITTER:]
synonym: "Polyethylene glycol methyl ether" EXACT [ChemIDplus:]
synonym: "Methoxy polyethylene glycol" EXACT [ChemIDplus:]
synonym: "Monomethoxypolyethylene glycol" EXACT [ChemIDplus:]
synonym: "alpha-hydro-omega-methoxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyethylene glycol monomethyl ether" EXACT [ChemIDplus:]
xref: ChemIDplus:9004-74-4 "CAS Registry Number"
xref: Beilstein:8971827 "Beilstein Registry Number"
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" EXACT [SUBMITTER:]
synonym: "alpha-amino-omega-(2-aminoethyl)poly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "diamino-PEG" EXACT [SUBMITTER:]
synonym: "di-amino-poly(ethylene glycol)" EXACT [SUBMITTER:]
synonym: "InChI=1/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GXVUZYLYWKWJIM-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:10776905 "Beilstein Registry Number"
is_a: CHEBI:46793

[Term]
id: CHEBI:9750
name: Triton X-100
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JYCQQPHGFMYQCF-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46793
relationship: has_role CHEBI:38828

[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)" EXACT [SUBMITTER:]
synonym: "poly(ethylene glycol) methacrylate" EXACT [ChEBI:]
synonym: "PEG-MA" EXACT [SUBMITTER:]
synonym: "polyethylene glycol methacrylate" EXACT [SUBMITTER:]
synonym: "alpha-methacryloyl-omega-hydroxypoly(oxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "InChI=1/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3" RELATED InChI [ChEBI:]
synonym: "InChIKey=WOBHKFSMXKNTIM-UHFFFAOYAH" RELATED InChIKey [ChEBI:]
xref: Beilstein:10526753 "Beilstein Registry Number"
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=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KUXGUCNZFCVULO-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:46793
relationship: has_role CHEBI:38828

[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" EXACT [ChemIDplus:]
synonym: "Polyoxyethylene (9) nonyl phenyl ether" EXACT [ChemIDplus:]
synonym: "Nonoxynol 9" EXACT [KEGG DRUG:]
synonym: "26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tergitol NP9" EXACT [SUBMITTER:]
synonym: "Nonaethylene glycol mono(nonylphenyl) ether" EXACT [ChemIDplus:]
synonym: "p-Nonylphenyl polyethylene glycol ether" EXACT [KEGG DRUG:]
synonym: "PEG-9 Nonyl phenyl ether" EXACT [ChemIDplus:]
synonym: "26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol" EXACT [ChemIDplus:]
synonym: "Nonaethylene glycol nonylphenyl ether" EXACT [ChemIDplus:]
synonym: "C33H60O10" RELATED FORMULA [ChEBI:]
synonym: "C15H24O(C2H4O)9" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FBWNMEQMRUMQSO-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2031786 "Beilstein Registry Number"
xref: KEGG DRUG:D06490 "KEGG DRUG"
is_a: CHEBI:53774
relationship: has_role CHEBI:38828
relationship: has_role CHEBI:49323

[Term]
id: CHEBI:53262
name: poly(propylene glycol)
def: "A polymer composed of repeating propyleneoxy units." []
synonym: "Propylene oxide, propylene glycol polymer" EXACT [ChemIDplus:]
synonym: "Poly(propylene oxide)" EXACT [ChemIDplus:]
synonym: "Polypropylene glycol" EXACT [ChemIDplus:]
synonym: "Polyoxypropylene glycol" EXACT [ChemIDplus:]
synonym: "PPO" EXACT [SUBMITTER:]
synonym: "polypropylene glycol" EXACT [SUBMITTER:]
synonym: "Polyoxypropylene" EXACT [ChemIDplus:]
synonym: "alpha-Hydro-omega-hydroxypoly(oxypropylene)" EXACT [ChemIDplus:]
synonym: "alpha-hydro-omega-hydroxypoly[oxy(1-methylethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(propylene oxide)" EXACT [SUBMITTER:]
synonym: "Propylene oxide homopolymer" EXACT [ChemIDplus:]
synonym: "PPG" EXACT [SUBMITTER:]
synonym: "polypropylene oxide" EXACT [SUBMITTER:]
synonym: "Methyloxirane homopolymer" EXACT [ChemIDplus:]
synonym: "(C3H6O)nH2O" RELATED FORMULA [ChEBI:]
xref: Beilstein:8758942 "Beilstein Registry Number"
xref: Beilstein:8758571 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:25322-69-4 "CAS Registry Number"
xref: ChemIDplus:25322-69-4 "CAS Registry Number"
is_a: CHEBI:46792
is_a: CHEBI:53223

[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" EXACT [ChemIDplus:]
synonym: "2-(2-hydroxyethoxy)ethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-dihydroxydiethyl ether" EXACT [ChemIDplus:]
synonym: "beta,beta'-dihydroxydiethyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "Diethylenglykol" EXACT [NIST Chemistry WebBook:]
synonym: "2-hydroxyethyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "bis(beta-hydroxyethyl) ether" EXACT [NIST Chemistry WebBook:]
synonym: "bis(2-hydroxyethyl) ether" EXACT [NIST Chemistry WebBook:]
synonym: "Diethylene glycol" EXACT [KEGG COMPOUND:]
synonym: "1,5-Dihydroxy-3-oxapentane" EXACT [KEGG COMPOUND:]
synonym: "2,2'-Oxydiethanol" EXACT [KEGG COMPOUND:]
synonym: "2,2'-oxydiethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "DI(HYDROXYETHYL)ETHER" EXACT [MSDchem:]
synonym: "C4H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCOCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTHSVFCYNBDYFN-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111-46-6 "CAS Registry Number"
xref: Beilstein:969209 "Beilstein Registry Number"
xref: Gmelin:2399 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:111-46-6 "CAS Registry Number"
xref: KEGG COMPOUND:C14689 "KEGG COMPOUND"
xref: KEGG COMPOUND:111-46-6 "CAS Registry Number"
xref: MSDchem:PEG "MSDchem"
is_a: CHEBI:46789

[Term]
id: CHEBI:48837
name: cycloalkenylalkanol
def: "A cycloalkenylalkanol is an alkanol substituted with a cycloalkenyl group." []
synonym: "cycloalkenylalkanols" EXACT [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" EXACT [Patent:]
synonym: "cyclohexenylalkanols" EXACT [ChEBI:]
xref: Patent:EP1849759 "Patent"
is_a: CHEBI:48837

[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:17790
name: methanol
alt_id: CHEBI:44553
alt_id: CHEBI:113617
alt_id: CHEBI:44080
alt_id: CHEBI:14588
alt_id: CHEBI:25227
alt_id: CHEBI:6816
def: "The simplest aliphatic alcohol, comprising a methyl and an alcohol group." []
synonym: "CH3OH" EXACT [ChEBI:]
synonym: "carbinol" EXACT [ChemIDplus:]
synonym: "wood naphtha" EXACT [ChemIDplus:]
synonym: "methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "MeOH" EXACT [ChEBI:]
synonym: "Methylalkohol" EXACT [NIST Chemistry WebBook:]
synonym: "wood alcohol" EXACT [ChemIDplus:]
synonym: "wood spirit" EXACT [NIST Chemistry WebBook:]
synonym: "METHANOL" EXACT [MSDchem:]
synonym: "Methyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Methanol" EXACT [KEGG COMPOUND:]
synonym: "CH4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CO" RELATED SMILES [ChEBI:]
synonym: "InChI=1/CH4O/c1-2/h2H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKKJLVBELUTLKV-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:1098229 "Beilstein Registry Number"
xref: Gmelin:449 "Gmelin Registry Number"
xref: ChemIDplus:67-56-1 "CAS Registry Number"
xref: MSDchem:MOH "MSDchem"
xref: ChEBI:c0132 "UM-BBD compID"
xref: NIST Chemistry WebBook:67-56-1 "CAS Registry Number"
xref: KEGG COMPOUND:C00132 "KEGG COMPOUND"
xref: KEGG COMPOUND:67-56-1 "CAS Registry Number"
relationship: has_role CHEBI:48360
is_a: CHEBI:50584
relationship: is_conjugate_acid_of CHEBI:52090
is_a: CHEBI:15734

[Term]
id: CHEBI:16236
name: ethanol
alt_id: CHEBI:42377
alt_id: CHEBI:113618
alt_id: CHEBI:30878
alt_id: CHEBI:30880
alt_id: CHEBI:44594
alt_id: CHEBI:4879
alt_id: CHEBI:14222
alt_id: CHEBI:23978
def: "An ethanol that has formula C2H6O." []
synonym: "etanol" EXACT [ChEBI:]
synonym: "1-hydroxyethane" EXACT [ChemIDplus:]
synonym: "alcool ethylique" EXACT [ChemIDplus:]
synonym: "Aethylalkohol" EXACT [ChemIDplus:]
synonym: "spiritus vini" EXACT [ChEBI:]
synonym: "ethanol" EXACT [ChEBI:]
synonym: "Alkohol" EXACT [ChemIDplus:]
synonym: "C2H5OH" EXACT [ChEBI:]
synonym: "Aethanol" EXACT [ChemIDplus:]
synonym: "Dehydrated ethanol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "alcohol" RELATED [NIST Chemistry WebBook:]
synonym: "alcohol etilico" EXACT [ChEBI:]
synonym: "ethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxyethane" EXACT [ChemIDplus:]
synonym: "EtOH" EXACT [ChemIDplus:]
synonym: "ETHANOL" EXACT [MSDchem:]
synonym: "[CH2Me(OH)]" EXACT [MolBase:]
synonym: "[OEtH]" EXACT [MolBase:]
synonym: "Ethanol" EXACT [KEGG COMPOUND:]
synonym: "Ethyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Methylcarbinol" EXACT [KEGG COMPOUND:]
synonym: "ethanol" EXACT [UniProt:]
synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00898 "DrugBank"
xref: ChemIDplus:64-17-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:64-17-5 "CAS Registry Number"
xref: Gmelin:787 "Gmelin Registry Number"
xref: KEGG DRUG:D00068 "KEGG DRUG"
xref: Beilstein:1718733 "Beilstein Registry Number"
xref: MSDchem:EOH "MSDchem"
xref: MolBase:858 "MolBase"
xref: MolBase:859 "MolBase"
xref: KEGG COMPOUND:64-17-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00469 "KEGG COMPOUND"
xref: ChEBI:c0038 "UM-BBD compID"
is_a: CHEBI:15734
relationship: has_role CHEBI:48218
relationship: has_role CHEBI:48354
is_a: CHEBI:50584
relationship: is_conjugate_acid_of CHEBI:52092
is_a: CHEBI:23982

[Term]
id: CHEBI:44730
name: 2-hydroxyethyl group
synonym: "HYDROXYETHYL GROUP" EXACT [MSDchem:]
synonym: "-CH2-CH2-OH" EXACT [IUPAC:]
synonym: "2-hydroxyethyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H5O" RELATED FORMULA [ChEBI:]
xref: MSDchem:OHE "MSDchem"
relationship: is_substituent_group_from CHEBI:16236
is_a: CHEBI:24433

[Term]
id: CHEBI:39832
name: methoxyethane
def: "An ether that has formula C3H8O." []
synonym: "METHOXYETHANE" EXACT [MSDchem:]
synonym: "1-methoxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "methoxyethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl ethyl ether" EXACT [ChemIDplus:]
synonym: "C2H5OCH3" EXACT [NIST Chemistry WebBook:]
synonym: "Methylaethylaether" EXACT [ChEBI:]
synonym: "Aethylmethylaether" EXACT [ChEBI:]
synonym: "Methoxyethan" EXACT [ChEBI:]
synonym: "ethyl methyl ether" EXACT [MSDchem:]
synonym: "C3H8O" RELATED FORMULA [ChEBI:]
synonym: "CCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XOBKSJJDNFUZPF-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: MSDchem:2ME "MSDchem"
xref: Gmelin:163978 "Gmelin Registry Number"
xref: Beilstein:1730785 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:540-67-0 "CAS Registry Number"
xref: ChemIDplus:540-67-0 "CAS Registry Number"
is_a: CHEBI:25698
relationship: has_functional_parent CHEBI:16236

[Term]
id: CHEBI:50098
name: 2-hydrazinoethanol
def: "A hydrazine that has formula C2H8N2O." []
synonym: "2-Hydroxyethylhydrazine" EXACT [ChemIDplus:]
synonym: "2-hydrazinylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydrazinoethyl alcohol" EXACT [ChemIDplus:]
synonym: "beta-Hydroxyethylhydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "N-(2-Hydroxyethyl)hydrazine" EXACT [ChemIDplus:]
synonym: "1-(2-Hydroxyethyl)hydrazine" EXACT [ChemIDplus:]
synonym: "Omaflora" EXACT [ChemIDplus:]
synonym: "Ethanolhydrazine" EXACT [ChemIDplus:]
synonym: "C2H8N2O" RELATED FORMULA [ChemIDplus:]
synonym: "NNCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=GBHCABUWWQUMAJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:109-84-2 "CAS Registry Number"
xref: ChemIDplus:109-84-2 "CAS Registry Number"
xref: Beilstein:1731669 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:16236
is_a: CHEBI:24631
relationship: has_role CHEBI:24527

[Term]
id: CHEBI:44884
name: pentan-1-ol
alt_id: CHEBI:113615
def: "An alkyl alcohol that has formula C5H12O." []
synonym: "n-Amylalkohol" EXACT [ChemIDplus:]
synonym: "Amylalkohol" EXACT [ChEBI:]
synonym: "primary amyl alcohol" EXACT [ChemIDplus:]
synonym: "Pentylalkohol" EXACT [ChEBI:]
synonym: "n-C5H11OH" EXACT [NIST Chemistry WebBook:]
synonym: "alcool amylique" EXACT [ChemIDplus:]
synonym: "amylol" EXACT [ChemIDplus:]
synonym: "n-pentyl alcohol" EXACT [ChemIDplus:]
synonym: "n-butylcarbinol" EXACT [NIST Chemistry WebBook:]
synonym: "butylcarbinol" EXACT [ChemIDplus:]
synonym: "1-pentol" EXACT [NIST Chemistry WebBook:]
synonym: "amyl alcohol, normal" EXACT [ChemIDplus:]
synonym: "n-amyl alcohol" EXACT [ChemIDplus:]
synonym: "pentan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-pentan-1-ol" EXACT [ChemIDplus:]
synonym: "pentyl alcohol" EXACT [ChemIDplus:]
synonym: "pentanol-1" EXACT [ChemIDplus:]
synonym: "1-pentyl alcohol" EXACT [ChemIDplus:]
synonym: "PENTAN-1-OL" EXACT [MSDchem:]
synonym: "1-pentanol" EXACT [NIST Chemistry WebBook:]
synonym: "C5H12O" RELATED FORMULA [ChEBI:]
synonym: "CCCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMQJEAYHLZJPGS-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:71-41-0 "CAS Registry Number"
xref: MSDchem:PE9 "MSDchem"
xref: ChemIDplus:71-41-0 "CAS Registry Number"
xref: ChemIDplus:1730975 "Beilstein Registry Number"
xref: Gmelin:25922 "Gmelin Registry Number"
is_a: CHEBI:50584
is_a: CHEBI:15734

[Term]
id: CHEBI:28885
name: butan-1-ol
alt_id: CHEBI:22936
alt_id: CHEBI:113440
alt_id: CHEBI:39632
alt_id: CHEBI:612
def: "An alkyl alcohol that has formula C4H10O." []
synonym: "1-butyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "BuOH" EXACT [IUPAC:]
synonym: "n-butan-1-ol" EXACT [NIST Chemistry WebBook:]
synonym: "propyl carbinol" EXACT [ChemIDplus:]
synonym: "n-Butylalkohol" EXACT [ChEBI:]
synonym: "n-butyl alcohol" EXACT [ChemIDplus:]
synonym: "1-hydroxybutane" EXACT [NIST Chemistry WebBook:]
synonym: "butan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-BUTANOL" EXACT [MSDchem:]
synonym: "1-Butanol" EXACT [KEGG COMPOUND:]
synonym: "n-Butanol" EXACT [KEGG COMPOUND:]
synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRHPLDYGYMQRHN-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:25753 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:71-36-3 "CAS Registry Number"
xref: Beilstein:969148 "Beilstein Registry Number"
xref: ChemIDplus:71-36-3 "CAS Registry Number"
xref: MSDchem:1BO "MSDchem"
xref: KEGG COMPOUND:C06142 "KEGG COMPOUND"
is_a: CHEBI:15734
is_a: CHEBI:50584

[Term]
id: CHEBI:50582
name: alkenyl alcohol
is_a: CHEBI:2571

[Term]
id: CHEBI:16019
name: prenol
alt_id: CHEBI:14882
alt_id: CHEBI:20113
alt_id: CHEBI:8392
def: "An alkenyl alcohol that has formula C5H10O." []
synonym: "3-methylbut-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "prenol" EXACT [UniProt:]
synonym: "3-methyl-2-buten-1-ol" EXACT [ChEBI:]
synonym: "Prenol" EXACT [KEGG COMPOUND:]
synonym: "3-Methyl-2-buten-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASUAYTHWZCLXAN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:556-82-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01390 "KEGG COMPOUND"
is_a: CHEBI:50582

[Term]
id: CHEBI:23480
name: cyclohexanols
is_a: CHEBI:30879

[Term]
id: CHEBI:18099
name: cyclohexanol
alt_id: CHEBI:4013
alt_id: CHEBI:41739
alt_id: CHEBI:23471
alt_id: CHEBI:142574
alt_id: CHEBI:14051
def: "A cyclohexanol that has formula C6H12O." []
synonym: "cyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyclohexan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Hexalin" EXACT [KEGG COMPOUND:]
synonym: "Hexahydrophenol" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexanol" EXACT [KEGG COMPOUND:]
synonym: "cyclohexanol" EXACT [UniProt:]
synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPXRVTGHNJAIIH-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00854 "KEGG COMPOUND"
xref: KEGG COMPOUND:108-93-0 "CAS Registry Number"
xref: ChEBI:c0175 "UM-BBD compID"
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" EXACT [NIST Chemistry WebBook:]
synonym: "3,3,5-trimethylcyclohexanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydroisophorol" EXACT [ChemIDplus:]
synonym: "3,3,5-trimethyl-1-cyclohexanol" EXACT [NIST Chemistry WebBook:]
synonym: "C9H18O" RELATED FORMULA [ChEBI:]
synonym: "CC1CC(O)CC(C)(C)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRRVXFOKWJKTGG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:2203314 "Beilstein Registry Number"
xref: ChemIDplus:116-02-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:116-02-9 "CAS Registry Number"
is_a: CHEBI:23480
is_a: CHEBI:35681

[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
alt_id: CHEBI:542861
def: "An aromatic alcohol that has formula C8H10O." []
synonym: "(1-Hydroxyethyl)benzene" EXACT [ChemIDplus:]
synonym: "Styrallyl alcohol" EXACT [ChemIDplus:]
synonym: "alpha-Methylbenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-phenylethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "Methylphenyl carbinol" EXACT [KEGG COMPOUND:]
synonym: "alpha-methylbenzenemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-phenylethanol" EXACT [NIST Chemistry WebBook:]
synonym: "1-Phenylethanol" EXACT [KEGG COMPOUND:]
synonym: "1-Phenethyl alcohol" EXACT [ChemIDplus:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAPNOHKVXSQRPX-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07112 "KEGG COMPOUND"
xref: KEGG COMPOUND:98-85-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:98-85-1 "CAS Registry Number"
xref: Beilstein:1905149 "Beilstein Registry Number"
xref: ChemIDplus:98-85-1 "CAS Registry Number"
xref: Gmelin:2959 "Gmelin Registry Number"
is_a: CHEBI:33854

[Term]
id: CHEBI:16346
name: (S)-1-phenylethanol
alt_id: CHEBI:11025
alt_id: CHEBI:352729
alt_id: CHEBI:370
alt_id: CHEBI:18726
def: "A 1-phenylethanol that has formula C8H10O." []
synonym: "(S)-alpha-methylbenzenemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "(1S)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-1-Phenylethanol" EXACT [KEGG COMPOUND:]
synonym: "(S)-1-Phenethyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAPNOHKVXSQRPX-ZETCQYMHBR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1445-91-6 "CAS Registry Number"
xref: Beilstein:2039797 "Beilstein Registry Number"
xref: ChemIDplus:1445-91-6 "CAS Registry Number"
xref: Gmelin:26803 "Gmelin Registry Number"
xref: KEGG COMPOUND:1445-91-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11348 "KEGG COMPOUND"
xref: ChEBI:c0266 "UM-BBD compID"
is_a: CHEBI:669
relationship: is_enantiomer_of CHEBI:45616

[Term]
id: CHEBI:45616
name: (R)-1-phenylethanol
alt_id: CHEBI:35670
alt_id: CHEBI:45839
alt_id: CHEBI:45612
alt_id: CHEBI:352896
def: "A 1-phenylethanol that has formula C8H10O." []
synonym: "(R)-alpha-methylbenzenemethanol" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-alpha-methylbenzyl alcohol" EXACT [ChemIDplus:]
synonym: "(1R)-1-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1R)-1-PHENYLETHANOL" EXACT [MSDchem:]
synonym: "C8H10O" RELATED FORMULA [ChEBI:]
synonym: "C[C@@H](O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WAPNOHKVXSQRPX-SSDOTTSWBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1517-69-7 "CAS Registry Number"
xref: Beilstein:3648469 "Beilstein Registry Number"
xref: Gmelin:601508 "Gmelin Registry Number"
xref: Beilstein:2039798 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:1517-69-7 "CAS Registry Number"
xref: MSDchem:SS2 "MSDchem"
is_a: CHEBI:669
relationship: is_enantiomer_of CHEBI:16346

[Term]
id: CHEBI:49000
name: 2-phenylethanol
alt_id: CHEBI:8096
alt_id: CHEBI:44780
alt_id: CHEBI:615362
def: "An aromatic alcohol that has formula C8H10O." []
synonym: "Phenylethyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "beta-Phenethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-PEA" EXACT [NIST Chemistry WebBook:]
synonym: "Phenethyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "2-Hydroxyethylbenzene" EXACT [ChemIDplus:]
synonym: "2-PEA" EXACT [ChEBI:]
synonym: "Benzylmethanol" EXACT [ChemIDplus:]
synonym: "beta-Phenylethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Benzeneethanol" EXACT [ChemIDplus:]
synonym: "beta-Phenylethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "2-phenylethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-PHENYL-ETHANOL" EXACT [MSDchem:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRMNZCZEMHIOCP-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:240469 "Gmelin Registry Number"
xref: Beilstein:1905732 "Beilstein Registry Number"
xref: ChemIDplus:60-12-8 "CAS Registry Number"
xref: KEGG COMPOUND:C05853 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:60-12-8 "CAS Registry Number"
xref: KEGG COMPOUND:60-12-8 "CAS Registry Number"
xref: MSDchem:PEL "MSDchem"
is_a: CHEBI:33854

[Term]
id: CHEBI:1879
name: 2-(4-hydroxyphenyl)ethanol
alt_id: CHEBI:185506
synonym: "4-Hydroxybenzeneethanol" EXACT [ChemIDplus:]
synonym: "4-(2-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxyphenylethanol" EXACT [KEGG COMPOUND:]
synonym: "p-Hydroxyphenethyl alcohol" EXACT [ChemIDplus:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCCILVSKPBXVIP-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:501-94-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06044 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:49000

[Term]
id: CHEBI:22743
name: benzyl alcohols
is_a: CHEBI:33854

[Term]
id: CHEBI:17987
name: benzyl alcohol
alt_id: CHEBI:3053
alt_id: CHEBI:13888
alt_id: CHEBI:135486
alt_id: CHEBI:22742
def: "A benzyl alcohol that has formula C7H8O." []
synonym: "alcool benzylique" EXACT [ChemIDplus:]
synonym: "phenylmethyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "alcoholum benzylicum" EXACT [ChemIDplus:]
synonym: "benzenecarbinol" EXACT [NIST Chemistry WebBook:]
synonym: "(hydroxymethyl)benzene" EXACT [ChemIDplus:]
synonym: "phenylmethanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-toluenol" EXACT [NIST Chemistry WebBook:]
synonym: "Benzylalkohol" EXACT [ChEBI:]
synonym: "benzylic alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "Benzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Phenylmethanol" EXACT [KEGG COMPOUND:]
synonym: "Hydroxymethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "Phenylcarbinol" EXACT [KEGG COMPOUND:]
synonym: "alpha-Hydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "Benzenemethanol" EXACT [KEGG COMPOUND:]
synonym: "benzyl alcohol" EXACT [UniProt:]
synonym: "C7H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVDDGKGOMKODPV-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:26514 "Gmelin Registry Number"
xref: Beilstein:878307 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:100-51-6 "CAS Registry Number"
xref: KEGG COMPOUND:100-51-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00556 "KEGG COMPOUND"
xref: ChemIDplus:100-51-6 "CAS Registry Number"
xref: UM-BBD:c0278 "UM-BBD compID"
is_a: CHEBI:22743

[Term]
id: CHEBI:1895
name: 4-methylbenzyl alcohol
alt_id: CHEBI:248575
synonym: "4-Tolylcarbinol" EXACT [KEGG COMPOUND:]
synonym: "4-(Hydroxymethyl)toluene" EXACT [ChemIDplus:]
synonym: "alpha-Hydroxy-p-xylene" EXACT [KEGG COMPOUND:]
synonym: "p-Methylbenzyl alcohol" EXACT [ChemIDplus:]
synonym: "4-Methylbenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "p-Tolylcarbinol" EXACT [ChemIDplus:]
synonym: "(4-methylphenyl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Tolyl alcohol" EXACT [ChemIDplus:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(CO)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KMTDMTZBNYGUNX-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06757 "KEGG COMPOUND"
xref: KEGG COMPOUND:589-18-4 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17987

[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 [UniProt:]
synonym: "3-Hydroxybenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxybenzenemethanol" EXACT [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKVJCVWFVRATSG-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03351 "KEGG COMPOUND"
xref: KEGG COMPOUND:620-24-6 "CAS Registry Number"
xref: ChEBI:c0054 "UM-BBD compID"
is_a: CHEBI:24679

[Term]
id: CHEBI:16464
name: salicyl alcohol
alt_id: CHEBI:974
alt_id: CHEBI:135100
alt_id: CHEBI:15059
alt_id: CHEBI:26592
alt_id: CHEBI:9004
def: "A hydroxybenzyl alcohol that has formula C7H8O2." []
synonym: "2-(hydroxymethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Hydroxybenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "2-(Hydroxymethyl)phenol" EXACT [KEGG COMPOUND:]
synonym: "Salicyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Saligenin" EXACT [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CQRYARSYNCAZFO-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:90-01-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02323 "KEGG COMPOUND"
is_a: CHEBI:24679

[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:25828
name: p-methylbenzyl alcohol
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:15303
alt_id: CHEBI:27279
alt_id: CHEBI:1843
def: "A benzyl alcohol that has formula C8H10O3." []
synonym: "4-(hydroxymethyl)-2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanillyl alcohol" EXACT [UniProt:]
synonym: "4-hydroxy-3-methoxybenzenemethanol" EXACT [ChEBI:]
synonym: "4-hydroxy-3-methoxy-benzenemethanol" EXACT [ChEBI:]
synonym: "4-hydroxy-3-methoxybenzyl alcohol" EXACT [ChEBI:]
synonym: "4-Hydroxy-3-methoxy-benzenemethanol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxybenzenemethanol" EXACT [KEGG COMPOUND:]
synonym: "Vanillyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-3-methoxybenzyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(CO)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZENOXNGFMSCLLL-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0588 "UM-BBD compID"
xref: KEGG COMPOUND:498-00-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06317 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "Dybenal" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DBHODFSFBXJZNY-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1777-82-8 "CAS Registry Number"
xref: ChemIDplus:1448652 "Beilstein Registry Number"
xref: Gmelin:603029 "Gmelin Registry Number"
relationship: has_role CHEBI:48218
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:22625

[Term]
id: CHEBI:33572
name: resorcinols
is_a: CHEBI:33570

[Term]
id: CHEBI:27810
name: resorcinol
alt_id: CHEBI:45349
alt_id: CHEBI:8812
alt_id: CHEBI:132978
alt_id: CHEBI:26532
def: "Benzene dihydroxylated at positions 1 and 2." []
synonym: "Resorzin" EXACT [ChEBI:]
synonym: "benzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-Dihydroxybenzol" EXACT [ChEBI:]
synonym: "m-hydroxyphenol" EXACT [NIST Chemistry WebBook:]
synonym: "RESORCINOL" EXACT [MSDchem:]
synonym: "m-Hydroquinone" EXACT [KEGG COMPOUND:]
synonym: "Resorcinol" EXACT [KEGG COMPOUND:]
synonym: "1,3-Benzenediol" EXACT [KEGG COMPOUND:]
synonym: "1,3-Dihydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "Resorcin" EXACT [KEGG COMPOUND:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GHMLBKRAJCXXBS-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3263257 "PubMed citation"
xref: NIST Chemistry WebBook:108-46-3 "CAS Registry Number"
xref: Beilstein:906905 "Beilstein Registry Number"
xref: ChemIDplus:108-46-3 "CAS Registry Number"
xref: Gmelin:26734 "Gmelin Registry Number"
xref: MSDchem:RCO "MSDchem"
xref: KEGG COMPOUND:108-46-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01751 "KEGG COMPOUND"
xref: UM-BBD:c0265 "UM-BBD compID"
is_a: CHEBI:17701
is_a: CHEBI:33572

[Term]
id: CHEBI:52680
name: 5-(pentadeca-8,11,14-trien-1-yl)resorcinol
alt_id: CHEBI:545534
alt_id: CHEBI:583254
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: "5-(8Z,11Z,14-Pentadecatrienyl)resorcinol" EXACT [ChemIDplus:]
synonym: "Cardol triene" EXACT [ChemIDplus:]
synonym: "C21H30O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(O)cc(CCCCCCC\\C=C/C\\C=C/CC=C)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOXBEOHCOCMKAC-UTOQUPLUBI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:79473-24-8 "CAS Registry Number"
xref: Beilstein:5066815 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:27810
is_a: CHEBI:52731

[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
relationship: has_functional_parent CHEBI:27810

[Term]
id: CHEBI:2120
name: cardol
alt_id: CHEBI:263184
def: "Resorcinol substituted at position 5 by a pentadecyl chain." []
synonym: "5-pentadecylbenzene-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Pentadecylresorcinol" EXACT [KEGG COMPOUND:]
synonym: "Cardol" EXACT [KEGG COMPOUND:]
synonym: "C21H36O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCCCCCCCc1cc(O)cc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KVVSCMOUFCNCGX-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C10809 "KEGG COMPOUND"
xref: ChemIDplus:3158-56-3 "CAS Registry Number"
xref: CiteXplore:3742608 "PubMed citation"
xref: KEGG COMPOUND:3158-56-3 "CAS Registry Number"
xref: Beilstein:1982742 "Beilstein Registry Number"
is_a: CHEBI:52679

[Term]
id: CHEBI:16536
name: orcinol
alt_id: CHEBI:278204
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" EXACT [KEGG COMPOUND:]
synonym: "3,5-Toluenediol" EXACT [KEGG COMPOUND:]
synonym: "3,5-Dihydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "5-Methyl-1,3-benzenediol" EXACT [KEGG COMPOUND:]
synonym: "Orcinol" EXACT [KEGG COMPOUND:]
synonym: "3,5-dihydroxytoluene" EXACT [ChEBI:]
synonym: "5-methyl-1,3-benzenediol" EXACT [ChEBI:]
synonym: "5-methylresorcinol" EXACT [ChEBI:]
synonym: "3,5-toluenediol" EXACT [ChEBI:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(O)cc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OIPPWFOQEKKFEE-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00727 "KEGG COMPOUND"
xref: KEGG COMPOUND:504-15-4 "CAS Registry Number"
xref: ChEBI:c0155 "UM-BBD compID"
is_a: CHEBI:52679

[Term]
id: CHEBI:52730
name: 5-alkenylresorcinol
def: "A resorcinol compound having an alkenyl substituent at the 5-position." []
synonym: "5-alkenylresorcinols" EXACT [ChEBI:]
synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:33572
relationship: has_functional_parent CHEBI:27810

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDUIMXINOLVPCT-WAYWQWQTBA" EXACT InChIKey [ChEBI:]
xref: Beilstein:6517045 "Beilstein Registry Number"
xref: KEGG COMPOUND:C10802 "KEGG COMPOUND"
xref: KEGG COMPOUND:103462-06-2 "CAS Registry Number"
is_a: CHEBI:52730
relationship: has_functional_parent CHEBI:27810

[Term]
id: CHEBI:3104
name: 5-[(8Z)-pentadec-8-enyl]resorcinol
alt_id: CHEBI:545536
alt_id: CHEBI:583269
alt_id: CHEBI:582529
alt_id: CHEBI:543273
alt_id: CHEBI:602507
alt_id: CHEBI:605356
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=TUGAUFMQYWZJAB-FPLPWBNLBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:22910-86-7 "CAS Registry Number"
xref: KEGG COMPOUND:C10770 "KEGG COMPOUND"
xref: Beilstein:1987389 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "Oc1cc(O)cc([*])c1" RELATED SMILES [ChEBI:]
is_a: CHEBI:33572
relationship: has_functional_parent CHEBI:27810

[Term]
id: CHEBI:17701
name: benzenediol
alt_id: CHEBI:13878
alt_id: CHEBI:3027
synonym: "dihydroxybenzene" EXACT [ChEBI:]
synonym: "benzenediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "benzenediol" EXACT [UniProt:]
synonym: "Benzenediol" EXACT [KEGG COMPOUND:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
xref: ChemIDplus:12385-08-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01785 "KEGG COMPOUND"
xref: KEGG COMPOUND:12385-08-9 "CAS Registry Number"
is_a: CHEBI:22625
is_a: CHEBI:33570

[Term]
id: CHEBI:18135
name: catechol
alt_id: CHEBI:13950
alt_id: CHEBI:41441
alt_id: CHEBI:3467
alt_id: CHEBI:23054
def: "Compound comprising a benzene core carrying two hydroxy substituents ortho to each other." []
synonym: "2-hydroxyphenol" EXACT [ChEBI:]
synonym: "pyrocatechin" EXACT [ChEBI:]
synonym: "benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-hydroxyphenol" EXACT [ChEBI:]
synonym: "o-hydroxyphenol" EXACT [NIST Chemistry WebBook:]
synonym: "benzene-1,2-diol" RELATED [MSDchem:]
synonym: "Pyrocatechol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "1,2-Benzenediol" EXACT [KEGG COMPOUND:]
synonym: "Catechol" EXACT [KEGG COMPOUND:]
synonym: "Brenzcatechin" EXACT [KEGG COMPOUND:]
synonym: "o-Benzenediol" EXACT [KEGG COMPOUND:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCIMNLLNPGFGHC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:471401 "Beilstein Registry Number"
xref: ChemIDplus:120-80-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:120-80-9 "CAS Registry Number"
xref: Gmelin:2936 "Gmelin Registry Number"
xref: CiteXplore:10651166 "PubMed citation"
xref: MSDchem:CAQ "MSDchem"
xref: KEGG COMPOUND:120-80-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00090 "KEGG COMPOUND"
xref: UM-BBD:c0097 "UM-BBD compID"
is_a: CHEBI:17701
relationship: is_conjugate_acid_of CHEBI:50524
is_a: CHEBI:33566

[Term]
id: CHEBI:17594
name: hydroquinone
alt_id: CHEBI:113329
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" EXACT [NIST Chemistry WebBook:]
synonym: "Eldoquin" EXACT [ChemIDplus:]
synonym: "p-Benzenediol" EXACT [KEGG COMPOUND:]
synonym: "Quinol" EXACT [KEGG COMPOUND:]
synonym: "Hydroquinone" EXACT [KEGG COMPOUND:]
synonym: "1,4-Benzenediol" EXACT [KEGG COMPOUND:]
synonym: "1,4-Dihydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "Benzene-1,4-diol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenol" EXACT [KEGG COMPOUND:]
synonym: "C6H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Beilstein:605970 "Beilstein Registry Number"
xref: ChemIDplus:123-31-9 "CAS Registry Number"
xref: Gmelin:2742 "Gmelin Registry Number"
xref: CiteXplore:1395635 "PubMed citation"
xref: NIST Chemistry WebBook:123-31-9 "CAS Registry Number"
xref: KEGG COMPOUND:123-31-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00530 "KEGG COMPOUND"
xref: ChEBI:c0091 "UM-BBD compID"
is_a: CHEBI:17701

[Term]
id: CHEBI:52021
name: 6-decylubiquinol
def: "A benzenediol that has formula C19H32O4." []
synonym: "Decylubiquinol" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C19H32O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C19H32O4" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZPHMACGWIAGFA-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:11425057 "Beilstein Registry Number"
xref: SUBMITTER:C15495 "KEGG COMPOUND"
is_a: CHEBI:17701
relationship: is_tautomer_of CHEBI:52020

[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" EXACT [ChemIDplus:]
synonym: "3-(Pentadec-10-enyl)catechol" EXACT [ChemIDplus:]
synonym: "C21H34O2" RELATED FORMULA [ChEBI:]
synonym: "CCCC\\C=C/CCCCCCCCCc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXZPKABXYFJVLD-WAYWQWQTBV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83532-37-0 "CAS Registry Number"
xref: CiteXplore:19007765 "PubMed citation"
xref: CiteXplore:9831807 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "3-(2-hydroxyphenoxy)catechol" EXACT [ChEBI:]
synonym: "3-(2-hydroxyphenoxy)benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',3-Trihydroxydiphenylether" EXACT [KEGG COMPOUND:]
synonym: "C12H10O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1Oc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEAZDMSYJLCYDK-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:11058912 "Beilstein Registry Number"
xref: ChemIDplus:128292-53-5 "CAS Registry Number"
xref: ChEBI:c0429 "UM-BBD compID"
xref: KEGG COMPOUND:C07733 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "3,4-dimethyl-6-pentadecylcatechol" EXACT [ChEBI:]
synonym: "C23H40O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PICSKMJWWDBMPH-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3742608 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "3,4,5-trimethyl-6-pentadecylcatechol" EXACT [ChEBI:]
synonym: "C24H42O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCc1c(C)c(C)c(C)c(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LDSXBSAASMZCGN-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3742608 "PubMed citation"
xref: ChemIDplus:16273-19-1 "CAS Registry Number"
xref: Beilstein:3062782 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "Dihydrorhengol" EXACT [ChemIDplus:]
synonym: "3-Pentadecylcatechol" EXACT [ChemIDplus:]
synonym: "3-n-Pentadecylpyrocatechol" EXACT [ChemIDplus:]
synonym: "3-Pentadecacatechol" EXACT [ChemIDplus:]
synonym: "3-Pentadecyl-benzene-1,2-diol" EXACT [ChEMBL:]
synonym: "Hydroureshiol" EXACT [ChemIDplus:]
synonym: "Tetrahydrourushiol" EXACT [ChemIDplus:]
synonym: "3-pentadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PDC" EXACT [ChEBI:]
synonym: "C21H36O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQTMTQZSOJMZSF-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:3742608 "PubMed citation"
xref: Beilstein:1885390 "Beilstein Registry Number"
xref: CiteXplore:10651166 "PubMed citation"
xref: ChemIDplus:492-89-7 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "3-heptadecylpyrocatechol" EXACT [ChEBI:]
synonym: "3-heptadecylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-n-heptadecylpyrocatechol" EXACT [ChEBI:]
synonym: "HDC" EXACT [ChEBI:]
synonym: "3-Heptadecyl-1,2-benzenediol" EXACT [ChemIDplus:]
synonym: "C23H40O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXRKLUVKXMAMOV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:2385701 "Beilstein Registry Number"
xref: ChemIDplus:5862-27-1 "CAS Registry Number"
xref: CiteXplore:3742608 "PubMed citation"
is_a: CHEBI:33566

[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: "A 3-ethylcatechol that has formula C8H10O2." []
synonym: "3-ethylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-ethyl-benzene-1,2-diol" EXACT [ChEBI:]
synonym: "2,3-dihydroxyethylbenzene" EXACT [ChEBI:]
synonym: "2,3-Dihydroxyethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "3-Ethyl-benzene-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "3-Ethylcatechol" EXACT [KEGG COMPOUND:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUCQGNWZASKXNN-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0274 "UM-BBD compID"
xref: KEGG COMPOUND:C06728 "KEGG COMPOUND"
xref: KEGG COMPOUND:933-99-3 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "cis-2,3-Dihydroxy-2,3-dihydroethylbenzene" EXACT [KEGG COMPOUND:]
synonym: "cis-1,2-Dihydro-3-ethylcatechol" EXACT [KEGG COMPOUND:]
synonym: "cis-2,3-dihydroxy-2,3-dihydroethylbenzene" EXACT [ChEBI:]
synonym: "cis-2,3-dihydroxy-2,3-dihydro-ethylbenzene" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H12O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,7-10H,2H2,1H3/t7-,8+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BACDCBUEYBFLFV-JGVFFNPUBC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:66008-19-3 "CAS Registry Number"
xref: KEGG COMPOUND:C06727 "KEGG COMPOUND"
xref: ChEBI:c0273 "UM-BBD compID"
is_a: CHEBI:20016

[Term]
id: CHEBI:28708
name: 3-Isopropylcatechol
alt_id: CHEBI:1564
alt_id: CHEBI:20093
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:20456
alt_id: CHEBI:1912
alt_id: CHEBI:160120
alt_id: CHEBI:40103
alt_id: CHEBI:12033
def: "A catechol that has formula C6H5NO4." []
synonym: "4-nitrobenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Nitropyrocatechol" EXACT [ChemIDplus:]
synonym: "1,2-Dihydroxy-4-nitrobenzene" EXACT [UM-BBD:]
synonym: "4-Nitrocatechol" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1O)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XJNPNXSISMKQEX-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0263 "UM-BBD compID"
xref: KEGG COMPOUND:C02235 "KEGG COMPOUND"
xref: KEGG COMPOUND:3316-09-4 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "3-Methylcatechol" EXACT [KEGG COMPOUND:]
synonym: "2,3-dihydroxytoluene" EXACT [ChEBI:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGSWEKYNAOWQDF-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:488-17-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02923 "KEGG COMPOUND"
xref: ChEBI:c0125 "UM-BBD compID"
is_a: CHEBI:25289

[Term]
id: CHEBI:27472
name: 3-tert-Butyl-5-methylcatechol
alt_id: CHEBI:1682
alt_id: CHEBI:20203
is_a: CHEBI:25289

[Term]
id: CHEBI:17254
name: 4-methylcatechol
alt_id: CHEBI:366146
alt_id: CHEBI:12025
alt_id: CHEBI:20442
alt_id: CHEBI:1897
alt_id: CHEBI:43962
def: "A methylcatechol that has formula C7H8O2." []
synonym: "4-Methylpyrocatechol" EXACT [ChemIDplus:]
synonym: "4-Methyl-1,2-dihydroxybenzene" EXACT [ChemIDplus:]
synonym: "Homopyrocatechol" EXACT [ChemIDplus:]
synonym: "p-Methylcatechol" EXACT [ChemIDplus:]
synonym: "4-methylbenzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Homocatechol" EXACT [ChemIDplus:]
synonym: "Toluene-3,4-diol" EXACT [ChemIDplus:]
synonym: "p-Methylpyrocatechol" EXACT [ChemIDplus:]
synonym: "4-methylcatechol" EXACT [UniProt:]
synonym: "3,4-dihydroxytoluene" EXACT [ChEBI:]
synonym: "4-methyl-1,2-benzenediol" EXACT [ChEBI:]
synonym: "1,2-dihydroxy-4-methylbenzene" EXACT [ChEBI:]
synonym: "4-Methyl-1,2-benzenediol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Dihydroxy-4-methylbenzene" EXACT [KEGG COMPOUND:]
synonym: "4-Methylcatechol" EXACT [KEGG COMPOUND:]
synonym: "3,4-Dihydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZBCATMYQYDCTIZ-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0126 "UM-BBD compID"
xref: KEGG COMPOUND:C06730 "KEGG COMPOUND"
xref: KEGG COMPOUND:452-86-8 "CAS Registry Number"
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: "aminohydroquinone" EXACT [UniProt:]
synonym: "2-aminobenzene-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7NO2" RELATED FORMULA [ChEBI:]
synonym: "Nc1cc(O)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBXKRBZKPQBLOD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:2802548 "Beilstein Registry Number"
is_a: CHEBI:24646

[Term]
id: CHEBI:51475
name: naphthohydroquinone
synonym: "naphthohydroquinones" EXACT [ChEBI:]
synonym: "naphthohydroquinone" EXACT [ChEBI:]
is_a: CHEBI:24646

[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
is_a: CHEBI:26253

[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: "plastoquinol-1" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKLRHNCCGMWPCV-OUBUNXTGBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02185 "KEGG COMPOUND"
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" EXACT [ChemIDplus:]
synonym: "vitamin K1 hydroquinone" EXACT [ChemIDplus:]
synonym: "Vitamin K hydroquinone" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUFJIHPUGZHTHL-NKFFZRIABP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3168075 "Beilstein Registry Number"
xref: ChemIDplus:572-96-3 "CAS Registry Number"
xref: KEGG COMPOUND:572-96-3 "CAS Registry Number"
xref: KEGG COMPOUND:C03313 "KEGG COMPOUND"
is_a: CHEBI:26253

[Term]
id: CHEBI:18158
name: menaquinol
alt_id: CHEBI:8783
alt_id: CHEBI:15028
alt_id: CHEBI:26525
is_a: CHEBI:26253

[Term]
id: CHEBI:17976
name: ubiquinol
alt_id: CHEBI:15278
alt_id: CHEBI:9851
alt_id: CHEBI:27182
def: "A polyprenylhydroquinone that has formula C14H20O4(C5H8)n." []
synonym: "coenzymes QH2" EXACT [ChEBI:]
synonym: "ubiquinols" EXACT [ChEBI:]
synonym: "ubiquinol" EXACT [UniProt:]
synonym: "Ubiquinol" EXACT [KEGG COMPOUND:]
synonym: "QH2" EXACT [KEGG COMPOUND:]
synonym: "CoQH2" EXACT [KEGG COMPOUND:]
synonym: "reduced ubiquinone" EXACT [ChEBI:]
synonym: "QH(2)" EXACT [ChEBI:]
synonym: "C14H20O4(C5H8)n" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C\\C(C)=C\\CC1=C(C)C(O)=C(OC)C(OC)=C1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVLSKGDBUQMDPR-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:56275-39-9 "CAS Registry Number"
xref: KEGG COMPOUND:C00390 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYOSCPIQEYRQEO-LPHQIWJTBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2494092 "Beilstein Registry Number"
is_a: CHEBI:17976

[Term]
id: CHEBI:55437
name: 2-demethylmenaquinol
def: "A polyprenylnaphthohydroquinone compound having a polyprenyl substituent of unspecified chain-length at the 2-position." []
synonym: "2-demethylmenaquinols" EXACT [ChEBI:]
synonym: "C15H16O2(C5H8)n" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCAWOWBPYYYZPZ-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26253

[Term]
id: CHEBI:22944
name: butanediols
is_a: CHEBI:23824

[Term]
id: CHEBI:16982
name: (R,R)-butane-2,3-diol
alt_id: CHEBI:18709
alt_id: CHEBI:11017
alt_id: CHEBI:41249
alt_id: CHEBI:357
def: "A butanediol that has formula C4H10O2." []
synonym: "(R,R)-(-)-butane-2,3-diol" EXACT [ChemIDplus:]
synonym: "(2R,3R)-butane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-butane-2,3-diol" EXACT [UniProt:]
synonym: "(R,R)-2,3-BUTANEDIOL" EXACT [MSDchem:]
synonym: "(R,R)-2,3-Butanediol" EXACT [KEGG COMPOUND:]
synonym: "(R,R)-Butane-2,3-diol" EXACT [KEGG COMPOUND:]
synonym: "(R,R)-2,3-Butylene glycol" EXACT [KEGG COMPOUND:]
synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWBTYPJTUOEWEK-QWWZWVQMBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1718901 "Beilstein Registry Number"
xref: ChemIDplus:24347-58-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:24347-58-8 "CAS Registry Number"
xref: Gmelin:141781 "Gmelin Registry Number"
xref: MSDchem:BU3 "MSDchem"
xref: KEGG COMPOUND:24347-58-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03044 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:16812
is_a: CHEBI:22944

[Term]
id: CHEBI:16812
name: (S,S)-butane-2,3-diol
alt_id: CHEBI:18805
alt_id: CHEBI:445
alt_id: CHEBI:11023
def: "A butanediol that has formula C4H10O2." []
synonym: "(S,S)-(+)-2,3-butanediol" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(S,S)-2,3-Butylene glycol" EXACT [KEGG COMPOUND:]
synonym: "(S,S)-butane-2,3-diol" EXACT [UniProt:]
synonym: "C4H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)[C@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWBTYPJTUOEWEK-IMJSIDKUBN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:19132-06-0 "CAS Registry Number"
xref: Beilstein:1718899 "Beilstein Registry Number"
xref: ChemIDplus:19132-06-0 "CAS Registry Number"
xref: Gmelin:600810 "Gmelin Registry Number"
xref: KEGG COMPOUND:C03046 "KEGG COMPOUND"
xref: KEGG COMPOUND:19132-06-0 "CAS Registry Number"
relationship: is_enantiomer_of CHEBI:16982
is_a: CHEBI:22944

[Term]
id: CHEBI:25189
name: 1,4-dimercaptobutane-2,3-diol
alt_id: CHEBI:170011
def: "A butanediol that has formula C4H10O2S2." []
synonym: "1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus:]
synonym: "1,4-dimercapto-2,3-butanediol" EXACT [ChemIDplus:]
synonym: "1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7634-42-6 "CAS Registry Number"
xref: Beilstein:8141671 "Beilstein Registry Number"
is_a: CHEBI:22944

[Term]
id: CHEBI:17456
name: dithioerythritol
alt_id: CHEBI:42239
alt_id: CHEBI:4662
alt_id: CHEBI:14184
alt_id: CHEBI:23851
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" EXACT [MSDchem:]
synonym: "1,4-dithioerythritol" EXACT [ChemIDplus:]
synonym: "(2R*,3S*)-1,4-dimercapto-2,3-butanediol" EXACT [ChemIDplus:]
synonym: "(2R*,3S*)-1,4-dimercaptobutane-2,3-diol" EXACT [ChemIDplus:]
synonym: "(2R,3S)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "erythro-1,4-Dimercapto-2,3-butanediol" EXACT [KEGG COMPOUND:]
synonym: "DTE" EXACT [KEGG COMPOUND:]
synonym: "Dithioerythritol" EXACT [KEGG COMPOUND:]
synonym: "dithioerythritol" EXACT [UniProt:]
synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H](CS)[C@H](O)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-ZXZARUISBS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1719756 "Beilstein Registry Number"
xref: Gmelin:863505 "Gmelin Registry Number"
xref: ChemIDplus:6892-68-8 "CAS Registry Number"
xref: CiteXplore:16901854 "PubMed citation"
xref: MSDchem:DTU "MSDchem"
xref: KEGG COMPOUND:C00950 "KEGG COMPOUND"
xref: KEGG COMPOUND:6892-68-8 "CAS Registry Number"
is_a: CHEBI:25189

[Term]
id: CHEBI:18320
name: 1,4-dithiothreitol
alt_id: CHEBI:4664
alt_id: CHEBI:23854
alt_id: CHEBI:11174
def: "The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol." []
synonym: "Dithiotreitol" EXACT [ChemIDplus:]
synonym: "rac-Dithiothreitol" EXACT [ChemIDplus:]
synonym: "(R*,R*)-1,4-dimercapto-2,3-butanediol" EXACT [NIST Chemistry WebBook:]
synonym: "rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "DL-threo-1,4-Dimercapto-2,3-butanediol" EXACT [ChemIDplus:]
synonym: "Cleland's reagent" EXACT [NIST Chemistry WebBook:]
synonym: "Dithiothreitol" EXACT [KEGG COMPOUND:]
synonym: "threo-1,4-Dimercapto-2,3-butanediol" EXACT [KEGG COMPOUND:]
synonym: "1,4-Dithiothreitol" EXACT [KEGG COMPOUND:]
synonym: "1,4-dithiothreitol" EXACT [UniProt:]
synonym: "C4H10O2S2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(CS)C(O)CS" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
xref: Beilstein:8144556 "Beilstein Registry Number"
xref: ChemIDplus:3483-12-3 "CAS Registry Number"
xref: CiteXplore:16901854 "PubMed citation"
xref: NIST Chemistry WebBook:3483-12-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00265 "KEGG COMPOUND"
xref: KEGG COMPOUND:3483-12-3 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "(2R,3R)-1,4-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "L-DTT" EXACT [ChemIDplus:]
synonym: "L-threo-1,4-dimercapto-2,3-butanediol" EXACT [ChemIDplus:]
synonym: "L-1,4-dithiothreitol" EXACT [ChemIDplus:]
synonym: "(2R,3R)-1,4-dimercaptobutane-2,3-diol" EXACT [MSDchem:]
synonym: "L-dithiothreitol" EXACT [ChemIDplus:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H](CS)[C@@H](O)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-IMJSIDKUBI" EXACT InChIKey [ChEBI:]
xref: MSDchem:DTT "MSDchem"
xref: ChemIDplus:16096-97-2 "CAS Registry Number"
xref: ChemIDplus:2036371 "Beilstein Registry Number"
xref: Gmelin:2859 "Gmelin Registry Number"
is_a: CHEBI:18320
relationship: is_enantiomer_of CHEBI:42170

[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-disulfanylbutane-2,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "D-DTT" EXACT [ChEBI:]
synonym: "D-threo-1,4-dimercapto-2,3-butanediol" EXACT [ChEBI:]
synonym: "(2S,3S)-1,4-dimercaptobutane-2,3-diol" EXACT [MSDchem:]
synonym: "C4H10O2S2" RELATED FORMULA [ChEBI:]
synonym: "O[C@H](CS)[C@H](O)CS" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHJLVAABSRFDPM-QWWZWVQMBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1847519 "Beilstein Registry Number"
xref: MSDchem:DTV "MSDchem"
is_a: CHEBI:18320
relationship: is_enantiomer_of CHEBI:42106

[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" EXACT [NIST Chemistry WebBook:]
synonym: "1,4-dimethoxyacetylene" EXACT [NIST Chemistry WebBook:]
synonym: "bis(hydroxymethyl)acetylene" EXACT [NIST Chemistry WebBook:]
synonym: "but-2-yne-1,4-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-butyne-1,4-diol" EXACT [UniProt:]
synonym: "2-Butyne-1,4-diol" EXACT [KEGG COMPOUND:]
synonym: "C4H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC#CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLDJFQGPPSQZKI-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:110-65-6 "CAS Registry Number"
xref: ChemIDplus:110-65-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02497 "KEGG COMPOUND"
xref: KEGG COMPOUND:110-65-6 "CAS Registry Number"
is_a: CHEBI:22970

[Term]
id: CHEBI:23469
name: cyclohexadienediol
is_a: CHEBI:23824

[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" EXACT [UM-BBD:]
synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1S,2R)-3-methylcyclohexa-3,5-diene-1,2-diol" EXACT [UniProt:]
synonym: "Toluene-cis-dihydrodiol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FTZZKLFGNQOODA-NKWVEPMBBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04592 "KEGG COMPOUND"
xref: ChEBI:c0283 "UM-BBD compID"
xref: UM-BBD:41977-20-2 "CAS Registry Number"
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: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" EXACT [IUPAC:]
synonym: "cis-3-(2-carboxyethenyl)-3,5-cyclohexadiene-1,2-diol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-LUPCCAALDF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32328
relationship: is_enantiomer_of CHEBI:49071

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AEUBLTTWYCDTGM-MWXBQNGFDK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:32328
relationship: is_enantiomer_of CHEBI:49070

[Term]
id: CHEBI:23976
name: ethanediol
is_a: CHEBI:23824

[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: "1-(3,4-dimethoxyphenyl)ethane-1,2-diol" EXACT [UniProt:]
synonym: "C10H14O4" RELATED FORMULA [ChEBI:]
synonym: "C10H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1OC)C(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFMXFWBXSCYUCM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C16644 "KEGG COMPOUND"
is_a: CHEBI:23976

[Term]
id: CHEBI:30742
name: ethylene glycol
alt_id: CHEBI:615024
alt_id: CHEBI:5473
alt_id: CHEBI:42277
alt_id: CHEBI:566350
alt_id: CHEBI:21317
def: "A 1,2-glycol compound produced via reaction of ethylene oxide with water." []
synonym: "Ethanediol" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-Dihydroxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "Monoethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "2-Hydroxyethanol" EXACT [NIST Chemistry WebBook:]
synonym: "Ethane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "Glycol" EXACT [KEGG COMPOUND:]
synonym: "ethylene glycol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ethylene glycol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Ethanediol" EXACT [KEGG COMPOUND:]
synonym: "HO-CH2-CH2-OH" EXACT [IUPAC:]
synonym: "1,2-ETHANEDIOL" EXACT [MSDchem:]
synonym: "C2H6O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYCAIKOWRPUZTN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:505945 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:107-21-1 "CAS Registry Number"
xref: CiteXplore:17979222 "PubMed citation"
xref: ChemIDplus:107-21-1 "CAS Registry Number"
xref: Gmelin:943 "Gmelin Registry Number"
xref: CiteXplore:17336832 "PubMed citation"
xref: CiteXplore:16901854 "PubMed citation"
xref: ChemIDplus:107-21-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01380 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-21-1 "CAS Registry Number"
xref: MSDchem:EDO "MSDchem"
xref: UM-BBD:c0542 "UM-BBD compID"
is_a: CHEBI:13643
is_a: CHEBI:23976

[Term]
id: CHEBI:50013
name: hydrobenzoin
alt_id: CHEBI:421043
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHPDTPWNFBQHEB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2050813 "Beilstein Registry Number"
xref: ChemIDplus:492-70-6 "CAS Registry Number"
is_a: CHEBI:23976

[Term]
id: CHEBI:50014
name: (R,R)-hydrobenzoin
def: "A hydrobenzoin that has formula C14H14O2." []
synonym: "(+)-hydrobenzoin" EXACT [ChEBI:]
synonym: "(1R,2R)-1,2-diphenylethane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R,R)-(+)-hydrobenzoin" EXACT [ChEBI:]
synonym: "(+)-(1R,2R)-1,2-Diphenylethane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "C14H14O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@@H]([C@H](O)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHPDTPWNFBQHEB-ZIAGYGMSBN" EXACT InChIKey [ChEBI:]
xref: Beilstein:2050815 "Beilstein Registry Number"
xref: KEGG COMPOUND:C16015 "KEGG COMPOUND"
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" EXACT [NIST Chemistry WebBook:]
synonym: "meso-1,2-Diphenyl-1,2-ethanediol" EXACT [NIST Chemistry WebBook:]
synonym: "meso-1,2-Diphenylethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "C14H14O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "O[C@@H]([C@@H](O)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=IHPDTPWNFBQHEB-OKILXGFUBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2050814 "Beilstein Registry Number"
xref: ChemIDplus:579-43-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:579-43-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "trans-cyclohexane-1,2-diol" EXACT [UniProt:]
synonym: "trans-1,2-Cyclohexanediol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFURGBBHAOXLIO-PHDIDXHHBN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:1460-57-7 "CAS Registry Number"
xref: KEGG COMPOUND:C03739 "KEGG COMPOUND"
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-Cyclohexane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "cis-1,2-Dihydroxycyclohexane" EXACT [ChemIDplus:]
synonym: "cis-1,2-Cyclohexanediol" EXACT [ChemIDplus:]
synonym: "Grandidentol" EXACT [ChemIDplus:]
synonym: "C6H12O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[C@H]1CCCC[C@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=PFURGBBHAOXLIO-OLQVQODUBP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1792-81-0 "CAS Registry Number"
xref: KEGG COMPOUND:C12313 "KEGG COMPOUND"
is_a: CHEBI:24567

[Term]
id: CHEBI:25222
name: methanediols
is_a: CHEBI:23824

[Term]
id: CHEBI:48397
name: methanediol
def: "A methanediol that has formula CH4O2." []
synonym: "methanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methandiol" EXACT [ChEBI:]
synonym: "formaldehyde hydrate" EXACT [ChEBI:]
synonym: "Methylene glycol" EXACT [ChemIDplus:]
synonym: "CH4O2" RELATED FORMULA [ChemIDplus:]
synonym: "OCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4O2/c2-1-3/h2-3H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKFGINPQOCXMAZ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Beilstein:1730798 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:463-57-0 "CAS Registry Number"
xref: ChemIDplus:463-57-0 "CAS Registry Number"
is_a: CHEBI:25222

[Term]
id: CHEBI:48341
name: dimethoxymethane
alt_id: CHEBI:116908
def: "A diether that has formula C3H8O2." []
synonym: "methoxymethyl methyl ether" EXACT [ChemIDplus:]
synonym: "2,4-dioxapentane" EXACT [ChemIDplus:]
synonym: "anesthenyl" EXACT [ChemIDplus:]
synonym: "methylene dimethyl ether" EXACT [ChemIDplus:]
synonym: "bis(methyloxy)methane" EXACT [ChEBI:]
synonym: "dimethoxymethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "formal" EXACT [ChemIDplus:]
synonym: "methylal" EXACT [ChemIDplus:]
synonym: "bis(methoxy)methane" EXACT [ChemIDplus:]
synonym: "formaldehyde dimethyl acetal" EXACT [ChemIDplus:]
synonym: "dimethyl formal" EXACT [ChemIDplus:]
synonym: "methylene glycol dimethylether" EXACT [NIST Chemistry WebBook:]
synonym: "C3H8O2" RELATED FORMULA [ChEBI:]
synonym: "COCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NKDDWNXOKDWJAK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Patent:US2663742 "Patent"
xref: Patent:US2691684 "Patent"
xref: ChemIDplus:109-87-5 "CAS Registry Number"
xref: Beilstein:1697025 "Beilstein Registry Number"
xref: Gmelin:100776 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:109-87-5 "CAS Registry Number"
is_a: CHEBI:46786
relationship: has_functional_parent CHEBI:48397

[Term]
id: CHEBI:25636
name: octadienediol
synonym: "octadienediols" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C10H18O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\C(CO)=C/CCC(C)(O)C=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=NSMIMJYEKVSYMT-RMKNXTFCBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04433 "KEGG COMPOUND"
is_a: CHEBI:25636

[Term]
id: CHEBI:26288
name: propanediol
is_a: CHEBI:23824

[Term]
id: CHEBI:26284
name: propane-1,2-diols
is_a: CHEBI:26288

[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
alt_id: CHEBI:142689
def: "A propane-1,2-diol that has formula C3H8O2." []
synonym: "propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "propane-1,2-diol" EXACT [UniProt:]
synonym: "Propane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "Propylene glycol" EXACT [KEGG COMPOUND:]
synonym: "1,2-Propanediol" EXACT [KEGG COMPOUND:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNIAPMSPPWPWGF-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C00583 "KEGG COMPOUND"
xref: KEGG COMPOUND:57-55-6 "CAS Registry Number"
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:18705
alt_id: CHEBI:44863
def: "A propane-1,2-diol that has formula C3H8O2." []
synonym: "(2R)-propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(R)-Propylene glycol" EXACT [KEGG COMPOUND:]
synonym: "(R)-1,2-Propanediol" EXACT [KEGG COMPOUND:]
synonym: "(R)-Propane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "(R)-propane-1,2-diol" EXACT [ChEBI:]
synonym: "R-1,2-PROPANEDIOL" EXACT [MSDchem:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNIAPMSPPWPWGF-GSVOUGTGBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02912 "KEGG COMPOUND"
xref: KEGG COMPOUND:4254-14-2 "CAS Registry Number"
xref: MSDchem:PGR "MSDchem"
is_a: CHEBI:16997
relationship: is_enantiomer_of CHEBI:29002

[Term]
id: CHEBI:29002
name: (S)-propane-1,2-diol
alt_id: CHEBI:18799
alt_id: CHEBI:45065
alt_id: CHEBI:440
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" EXACT [KEGG COMPOUND:]
synonym: "(S)-Propane-1,2-diol" EXACT [KEGG COMPOUND:]
synonym: "(S)-1,2-Propanediol" EXACT [KEGG COMPOUND:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@H](O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNIAPMSPPWPWGF-VKHMYHEABO" EXACT InChIKey [ChEBI:]
xref: MSDchem:PGO "MSDchem"
xref: KEGG COMPOUND:C02917 "KEGG COMPOUND"
is_a: CHEBI:16997
relationship: is_enantiomer_of CHEBI:28972

[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:485
alt_id: CHEBI:11141
alt_id: CHEBI:18867
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 [KEGG COMPOUND:]
synonym: "1,2-bis-(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [UniProt:]
synonym: "1,2-bis(3,4-dimethoxyphenyl)propane-1,3-diol" EXACT [ChEBI:]
synonym: "C19H24O6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccc(cc1OC)C(O)C(CO)c1ccc(OC)c(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLKIARXZUAHWAV-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04597 "KEGG COMPOUND"
is_a: CHEBI:26287

[Term]
id: CHEBI:16109
name: propane-1,3-diol
alt_id: CHEBI:44868
alt_id: CHEBI:14902
alt_id: CHEBI:615025
alt_id: CHEBI:26286
alt_id: CHEBI:8471
def: "A propane-1,3-diol that has formula C3H8O2." []
synonym: "beta-propylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-dihydroxypropane" EXACT [ChemIDplus:]
synonym: "2-(hydroxymethyl)ethanol" EXACT [ChemIDplus:]
synonym: "omega-propanediol" EXACT [NIST Chemistry WebBook:]
synonym: "propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-PROPANDIOL" EXACT [MSDchem:]
synonym: "propane-1,3-diol" EXACT [UniProt:]
synonym: "Propane-1,3-diol" EXACT [KEGG COMPOUND:]
synonym: "Trimethylene glycol" EXACT [KEGG COMPOUND:]
synonym: "1,3-Propanediol" EXACT [KEGG COMPOUND:]
synonym: "C3H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YPFDHNVEDLHUCE-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:504-63-2 "CAS Registry Number"
xref: MSDchem:PDO "MSDchem"
xref: ChemIDplus:504-63-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02457 "KEGG COMPOUND"
xref: KEGG COMPOUND:504-63-2 "CAS Registry Number"
is_a: CHEBI:26287

[Term]
id: CHEBI:43141
name: 3-hydroxypropoxy group
synonym: "3-hydroxypropoxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "HYDROXYPROPYLOXY GROUP" EXACT [MSDchem:]
synonym: "C3H7O2" RELATED FORMULA [ChEBI:]
xref: MSDchem:HPG "MSDchem"
relationship: is_substituent_group_from CHEBI:16109
is_a: CHEBI:24433

[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" EXACT [UniProt:]
synonym: "glycols" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glykol" EXACT [ChEBI:]
is_a: CHEBI:23824

[Term]
id: CHEBI:27636
name: L-glycol
alt_id: CHEBI:6234
alt_id: CHEBI:13798
synonym: "L-glycols" EXACT [ChEBI:]
synonym: "L-Glycol" EXACT [KEGG COMPOUND:]
synonym: "C2H5O2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC[C@H](O)[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01506 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBDJQCXWTFRFHA-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1936034 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZKOEECJTCKILD-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Beilstein:7633825 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWVSXDXGEPXFDB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:7634835 "Beilstein Registry Number"
is_a: CHEBI:13643

[Term]
id: CHEBI:51007
name: 3-ethenylcyclohexa-3,5-diene-1,2-diol
synonym: "OC1C=CC=C(C=C)C1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:23824

[Term]
id: CHEBI:28980
name: cis-3-ethenylcyclohexa-3,5-diene-1,2-diol
alt_id: CHEBI:9297
alt_id: CHEBI:51009
synonym: "Styrene cis-glycol" EXACT [KEGG COMPOUND:]
synonym: "rel-(1R,2S)-3-ethenylcyclohexa-3,5-diene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
xref: Beilstein:6798280 "Beilstein Registry Number"
xref: KEGG COMPOUND:C07084 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-JGVFFNPUBU" EXACT InChIKey [ChEBI:]
xref: Beilstein:4374725 "Beilstein Registry Number"
is_a: CHEBI:28980
relationship: is_enantiomer_of CHEBI:26797

[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" EXACT [UM-BBD:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "O[C@@H]1C=CC=C(C=C)[C@@H]1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8+/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-SFYZADRCBG" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0224 "UM-BBD compID"
is_a: CHEBI:28980
relationship: is_enantiomer_of CHEBI:51008

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-HTQZYQBOBM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51010
relationship: is_enantiomer_of CHEBI:51012

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQKKVCTZENPFCZ-YUMQZZPRBY" EXACT InChIKey [ChEBI:]
xref: Beilstein:7473391 "Beilstein Registry Number"
is_a: CHEBI:51010
relationship: is_enantiomer_of CHEBI:51011

[Term]
id: CHEBI:26191
name: polyol
def: "A compound that contains three or more hydroxyl groups." []
synonym: "polyols" EXACT [ChEBI:]
is_a: CHEBI:30879

[Term]
id: CHEBI:27136
name: triol
def: "A chemical compound containing three hydroxyl groups." []
synonym: "triols" EXACT [ChEBI:]
is_a: CHEBI:26191

[Term]
id: CHEBI:22707
name: benzenetriol
is_a: CHEBI:27136

[Term]
id: CHEBI:16164
name: pyrogallol
alt_id: CHEBI:14985
alt_id: CHEBI:220669
alt_id: CHEBI:22708
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" EXACT [KEGG COMPOUND:]
synonym: "1,2,3-Trihydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "Pyrogallol" EXACT [KEGG COMPOUND:]
synonym: "Pyrogallic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQGWDDDVZFFDIG-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0025 "UM-BBD compID"
xref: KEGG COMPOUND:C01108 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-66-1 "CAS Registry Number"
is_a: CHEBI:22707

[Term]
id: CHEBI:16971
name: benzene-1,2,4-triol
alt_id: CHEBI:11136
alt_id: CHEBI:3026
alt_id: CHEBI:22709
alt_id: CHEBI:13877
def: "A benzenetriol that has formula C6H6O3." []
synonym: "benzene-1,2,4-triol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydroxyhydroquinone" EXACT [KEGG COMPOUND:]
synonym: "1,2,4-Benzenetriol" EXACT [KEGG COMPOUND:]
synonym: "1,2,4-Trihydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "Benzene-1,2,4-triol" EXACT [KEGG COMPOUND:]
synonym: "Hydroxyquinol" EXACT [KEGG COMPOUND:]
synonym: "1,2,4-benzenetriol" EXACT [ChEBI:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GGNQRNBDZQJCCN-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:533-73-3 "CAS Registry Number"
xref: KEGG COMPOUND:C02814 "KEGG COMPOUND"
xref: ChEBI:c0264 "UM-BBD compID"
is_a: CHEBI:22707

[Term]
id: CHEBI:16204
name: phloroglucinol
alt_id: CHEBI:8114
alt_id: CHEBI:618666
alt_id: CHEBI:22710
alt_id: CHEBI:606100
alt_id: CHEBI:559125
alt_id: CHEBI:604688
alt_id: CHEBI:11159
alt_id: CHEBI:14788
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" EXACT [KEGG COMPOUND:]
synonym: "1,3,5-Benzenetriol" EXACT [KEGG COMPOUND:]
synonym: "benzene-1,3,5-triol" RELATED [ChEBI:]
synonym: "C6H6O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(O)cc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCDYQQDYXPDABM-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02183 "KEGG COMPOUND"
xref: KEGG COMPOUND:108-73-6 "CAS Registry Number"
xref: ChEBI:c0026 "UM-BBD compID"
is_a: CHEBI:22707

[Term]
id: CHEBI:16370
name: dihydrophloroglucinol
alt_id: CHEBI:14159
alt_id: CHEBI:23760
alt_id: CHEBI:4578
def: "A phloroglucinol that has formula C6H8O3." []
synonym: "3,5-dihydroxycyclohex-2-en-1-one" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrophloroglucinol" EXACT [UniProt:]
synonym: "Dihydrophloroglucinol" EXACT [KEGG COMPOUND:]
synonym: "C6H8O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CC(=O)C=C(O)C1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h1,6-7,9H,2-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUOPGIRJUCFNBD-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0027 "UM-BBD compID"
xref: KEGG COMPOUND:C06719 "KEGG COMPOUND"
is_a: CHEBI:16204

[Term]
id: CHEBI:9754
name: tri
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" EXACT [NIST Chemistry WebBook:]
synonym: "aminotris(hydroxymethyl)methane" EXACT [ChemIDplus:]
synonym: "Tris base" EXACT [NIST Chemistry WebBook:]
synonym: "Tris amino" EXACT [NIST Chemistry WebBook:]
synonym: "Tris" EXACT [ChemIDplus:]
synonym: "Tris buffer" EXACT [ChemIDplus:]
synonym: "Trometamol" EXACT [KEGG COMPOUND:]
synonym: "tris(hydroxymethyl)aminomethane" EXACT [ChemIDplus:]
synonym: "THAM" EXACT [ChemIDplus:]
synonym: "Tris-base" EXACT [ChemIDplus:]
synonym: "Tromethamine" EXACT [KEGG COMPOUND:]
synonym: "2-amino-2-(hydroxymethyl)propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Amino-2-(hydroxymethyl)-1,3-propanediol" EXACT [KEGG COMPOUND:]
synonym: "C4H11NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NC(CO)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LENZDBCJOHFCAS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:741883 "Beilstein Registry Number"
xref: ChemIDplus:77-86-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07182 "KEGG COMPOUND"
xref: KEGG COMPOUND:77-86-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:77-86-1 "CAS Registry Number"
xref: Gmelin:217857 "Gmelin Registry Number"
relationship: has_role CHEBI:35225
relationship: is_conjugate_base_of CHEBI:46097
is_a: CHEBI:27136

[Term]
id: CHEBI:41250
name: bis-tri
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: "BIS-2-HYDROXY-IMINO-TRIS-HYDROXYMETHYL-METHANE" EXACT [MSDchem:]
synonym: "bistris" EXACT [ChemIDplus:]
synonym: "2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" EXACT [MSDchem:]
synonym: "C8H19NO5" RELATED FORMULA [ChEBI:]
synonym: "OCCN(CCO)C(CO)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWMVSZAMULFTJU-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:4519 "Gmelin Registry Number"
xref: ChemIDplus:6976-37-0 "CAS Registry Number"
xref: Beilstein:2205275 "Beilstein Registry Number"
xref: MSDchem:BTB "MSDchem"
is_a: CHEBI:37205
relationship: has_role CHEBI:35225
relationship: has_functional_parent CHEBI:9754

[Term]
id: CHEBI:40947
name: bis-tris propane
alt_id: CHEBI:204031
alt_id: CHEBI:37214
alt_id: CHEBI:40941
def: "A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 degreeC." []
synonym: "2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,3-bis(tris(hydroxymethyl)methylamino)propane" EXACT [ChemIDplus:]
synonym: "2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL" EXACT [MSDchem:]
synonym: "C11H26N2O6" RELATED FORMULA [ChEBI:]
synonym: "OCC(CO)(CO)NCCCNC(CO)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHKZCCWKTZRCCL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1734507 "Gmelin Registry Number"
xref: ChemIDplus:64431-96-5 "CAS Registry Number"
xref: Beilstein:1786109 "Beilstein Registry Number"
xref: MSDchem:B3P "MSDchem"
is_a: CHEBI:37206
relationship: has_role CHEBI:35225
relationship: has_functional_parent CHEBI:9754

[Term]
id: CHEBI:39035
name: TES
relationship: has_role CHEBI:39011
relationship: has_functional_parent CHEBI:9754

[Term]
id: CHEBI:39036
name: N-tris(hydroxymethyl)methyl-2-ammonioethanesulfonate
def: "A TES that has formula C6H15NO6S." []
synonym: "2-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio}ethanesulfonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H15NO6S" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(CCS([O-])(=O)=O)C(CO)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOCBASBOOFNAJA-QDQILVOLCJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:3958939 "Beilstein Registry Number"
is_a: CHEBI:39035
relationship: is_tautomer_of CHEBI:44356

[Term]
id: CHEBI:46097
name: Htri
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" EXACT [MSDchem:]
synonym: "C4H12NO3" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CO)(CO)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/fC4H12NO3/h5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LENZDBCJOHFCAS-VJXFUBFACP" EXACT InChIKey [ChEBI:]
xref: Gmelin:1450818 "Gmelin Registry Number"
xref: MSDchem:TRS "MSDchem"
is_a: CHEBI:27136
relationship: has_role CHEBI:35225
relationship: is_conjugate_acid_of CHEBI:9754

[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:480
alt_id: CHEBI:11133
alt_id: CHEBI:18857
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RDJUHLUBPADHNP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03743 "KEGG COMPOUND"
xref: KEGG COMPOUND:634-94-6 "CAS Registry Number"
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:37209
name: L-pinitol
alt_id: CHEBI:544207
def: "A pinitol that has formula C7H14O6." []
synonym: "(1R,2R,3S,4R,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=DSCFFEYYQKSRSV-FQGZZYRYBH" EXACT InChIKey [ChEBI:]
xref: Beilstein:4291949 "Beilstein Registry Number"
xref: Beilstein:2501220 "Beilstein Registry Number"
is_a: CHEBI:37208
relationship: is_enantiomer_of CHEBI:28548

[Term]
id: CHEBI:37206
name: hexol
is_a: CHEBI:26191

[Term]
id: CHEBI:15734
name: primary alcohol
alt_id: CHEBI:8406
alt_id: CHEBI:13676
alt_id: CHEBI:14887
alt_id: CHEBI:26262
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: "primary alcohols" EXACT [ChEBI:]
synonym: "Primary alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-Alcohol" EXACT [KEGG COMPOUND:]
synonym: "primary alcohol" EXACT [UniProt:]
synonym: "CH3OR" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C([H])(O)[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C00226 "KEGG COMPOUND"
is_a: CHEBI:30879

[Term]
id: CHEBI:17177
name: cinnamyl alcohol
alt_id: CHEBI:23254
alt_id: CHEBI:3714
alt_id: CHEBI:13996
alt_id: CHEBI:23255
synonym: "OCC=Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOCCDEMITAIZTP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:15734

[Term]
id: CHEBI:33227
name: (E)-cinnamyl alcohol
alt_id: CHEBI:295968
def: "A cinnamyl alcohol that has formula C9H10O." []
synonym: "(E)-3-phenyl-2-propen-1-ol" EXACT [ChemIDplus:]
synonym: "(2E)-3-phenylprop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "OC\\C=C\\c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOCCDEMITAIZTP-QPJJXVBHBG" EXACT InChIKey [ChEBI:]
xref: Beilstein:741973 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:4407-36-7 "CAS Registry Number"
xref: ChemIDplus:4407-36-7 "CAS Registry Number"
xref: Gmelin:261108 "Gmelin Registry Number"
is_a: CHEBI:17177

[Term]
id: CHEBI:17745
name: coniferol
alt_id: CHEBI:14016
alt_id: CHEBI:14017
alt_id: CHEBI:583008
alt_id: CHEBI:23371
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" EXACT [NIST Chemistry WebBook:]
synonym: "4-(3-hydroxy-1-propenyl)-2-methoxyphenol" EXACT [ChEBI:]
synonym: "4-(3-Hydroxy-1-propenyl)-2-methoxyphenol" EXACT [KEGG COMPOUND:]
synonym: "Coniferol" EXACT [KEGG COMPOUND:]
synonym: "Coniferyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C10H12O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(\\C=C\\CO)ccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=JMFRWRFFLBVWSI-NSCUHMNNBF" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
xref: Beilstein:2048963 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:458-35-5 "CAS Registry Number"
xref: ChemIDplus:458-35-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00590 "KEGG COMPOUND"
xref: KEGG COMPOUND:458-35-5 "CAS Registry Number"
relationship: has_functional_parent CHEBI:33227
is_a: CHEBI:33853
relationship: has_role CHEBI:27311

[Term]
id: CHEBI:47905
name: coniferyl acetate
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLZFUNZRKIQHOL-ONEGZZNKBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:5433401 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:17745

[Term]
id: CHEBI:33226
name: (Z)-cinnamyl alcohol
alt_id: CHEBI:295530
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" EXACT [ChemIDplus:]
synonym: "Z-cinnamyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "C9H10O" RELATED FORMULA [ChEBI:]
synonym: "OC\\C=C/c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OOCCDEMITAIZTP-DAXSKMNVBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2204383 "Beilstein Registry Number"
xref: ChemIDplus:4510-34-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:4510-34-3 "CAS Registry Number"
xref: Gmelin:1318534 "Gmelin Registry Number"
is_a: CHEBI:17177

[Term]
id: CHEBI:28386
name: 4-hydroxycinnamyl alcohol
alt_id: CHEBI:1815
alt_id: CHEBI:20351
synonym: "4-(3-hydroxyprop-1-en-1-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Coumaryl alcohol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxycinnamyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "p-Coumaryl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C9H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC=Cc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTNLHDGQWUGONS-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3690-05-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02646 "KEGG COMPOUND"
xref: KEGG COMPOUND:3690-05-9 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17177

[Term]
id: CHEBI:28813
name: sinapyl alcohol
alt_id: CHEBI:9158
alt_id: CHEBI:26683
synonym: "4-(3-hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sinapic alcohol" EXACT [ChemIDplus:]
synonym: "Sinapoyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Sinapyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C11H14O4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cc(C=CCO)cc(OC)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=LZFOPEXOUVTGJS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:537-33-7 "CAS Registry Number"
xref: Beilstein:3084125 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02325 "KEGG COMPOUND"
xref: KEGG COMPOUND:537-33-7 "CAS Registry Number"
relationship: has_functional_parent CHEBI:17177

[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" EXACT [KEGG COMPOUND:]
synonym: "C12H20O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/C\\C=C/C\\C=C/CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=OFAUAWIRDOCHFP-PDBXOOCHBZ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4367787 "Beilstein Registry Number"
xref: KEGG COMPOUND:81345-02-0 "CAS Registry Number"
xref: KEGG COMPOUND:C08375 "KEGG COMPOUND"
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
alt_id: CHEBI:142773
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" EXACT [KEGG COMPOUND:]
synonym: "2-ethylhexan-1-ol" EXACT [UniProt:]
synonym: "2-ethyl-1-hexanol" EXACT [ChEBI:]
synonym: "C8H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCC(CC)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YIWUKEYIRIRTPP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:104-76-7 "CAS Registry Number"
xref: KEGG COMPOUND:C02498 "KEGG COMPOUND"
is_a: CHEBI:15734

[Term]
id: CHEBI:28857
name: (Z)-hex-3-en-1-ol
alt_id: CHEBI:20029
alt_id: CHEBI:6398
def: "A primary alcohol that has formula C6H12O." []
synonym: "(3Z)-hex-3-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blatteralkohol" EXACT [ChemIDplus:]
synonym: "Leaf alcohol" EXACT [KEGG COMPOUND:]
synonym: "3-Hexen-1-ol, (Z)-" EXACT [KEGG COMPOUND:]
synonym: "C6H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC\\C=C/CCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFLHIIWVXFIJGU-ARJAWSKDBI" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMFA05000059 "LIPID MAPS instance"
xref: ChemIDplus:928-96-1 "CAS Registry Number"
xref: KEGG COMPOUND:C08492 "KEGG COMPOUND"
xref: KEGG COMPOUND:928-96-1 "CAS Registry Number"
is_a: CHEBI:15734

[Term]
id: CHEBI:33857
name: aromatic primary alcohol
alt_id: CHEBI:22628
alt_id: CHEBI:13823
alt_id: CHEBI:2838
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" EXACT [ChEBI:]
synonym: "3-(4-hydroxy-3-methoxyphenyl)-1,2,3-propanetriol" EXACT [ChEBI:]
synonym: "alpha-Guaiacylglycerol" EXACT [ChemIDplus:]
synonym: "4-(1,2,3-trihydroxypropyl)-2-methoxyphenol" EXACT [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" EXACT [ChEBI:]
synonym: "C10H14O5" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)C(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSKFUSLVUZISST-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1208-42-0 "CAS Registry Number"
xref: Beilstein:3094344 "Beilstein Registry Number"
is_a: CHEBI:33857

[Term]
id: CHEBI:22967
name: butyn-1-ol
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" EXACT [NIST Chemistry WebBook:]
synonym: "3-butynol" EXACT [NIST Chemistry WebBook:]
synonym: "3-butynyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "4-hydroxy-but-1-yne" EXACT [ChEBI:]
synonym: "homopropargyl alcohol" EXACT [ChEBI:]
synonym: "but-3-yn-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxy-1-butyne" EXACT [NIST Chemistry WebBook:]
synonym: "3-Butyn-1-ol" EXACT [KEGG COMPOUND:]
synonym: "C4H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCCC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H6O/c1-2-3-4-5/h1,5H,3-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTJZCIYGRUNXTP-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:927-74-2 "CAS Registry Number"
xref: Beilstein:773710 "Beilstein Registry Number"
xref: KEGG COMPOUND:C06146 "KEGG COMPOUND"
xref: KEGG COMPOUND:927-74-2 "CAS Registry Number"
xref: ChemIDplus:927-74-2 "CAS Registry Number"
is_a: CHEBI:22967

[Term]
id: CHEBI:23470
name: cyclohexadienol
is_a: CHEBI:15734

[Term]
id: CHEBI:23495
name: cyclopentanols
is_a: CHEBI:15734

[Term]
id: CHEBI:16133
name: cyclopentanol
alt_id: CHEBI:23494
alt_id: CHEBI:14057
alt_id: CHEBI:168021
alt_id: CHEBI:4022
def: "A cyclopentanol that has formula C5H10O." []
synonym: "cyclopentanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclopentanol" EXACT [UniProt:]
synonym: "Cyclopentyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Cyclopentanol" EXACT [KEGG COMPOUND:]
synonym: "C5H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCIXKGXIYUWCLL-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02020 "KEGG COMPOUND"
xref: KEGG COMPOUND:96-41-3 "CAS Registry Number"
is_a: CHEBI:23495

[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:24546
name: hexadecen-1-ol
is_a: CHEBI:15734

[Term]
id: CHEBI:17327
name: phytol
alt_id: CHEBI:26121
alt_id: CHEBI:8193
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" EXACT [ChemIDplus:]
synonym: "(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-ol" EXACT [ChEBI:]
synonym: "Phytol" EXACT [KEGG COMPOUND:]
synonym: "phytol" EXACT [UniProt:]
synonym: "C20H40O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\\C(C)=C\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BOTWFXYSPFMFNR-PYDDKJGSBV" EXACT InChIKey [ChEBI:]
xref: LIPID MAPS:LMPR0104010002 "LIPID MAPS instance"
xref: KEGG COMPOUND:150-86-7 "CAS Registry Number"
xref: KEGG COMPOUND:C01389 "KEGG COMPOUND"
xref: KEGG COMPOUND:7541-49-3 "CAS Registry Number"
is_a: CHEBI:24546

[Term]
id: CHEBI:25639
name: octadienol
is_a: CHEBI:15734

[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:12407
alt_id: CHEBI:18655
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/t10-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJOBFSVTSCWIDG-JTQLQIEIBT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04351 "KEGG COMPOUND"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HHOUSCIEKLBSGQ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C13631 "KEGG COMPOUND"
xref: KEGG COMPOUND:142648-65-5 "CAS Registry Number"
xref: ChEBI:c0788 "UM-BBD compID"
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:113616
alt_id: CHEBI:8472
alt_id: CHEBI:44960
alt_id: CHEBI:26278
def: "A propan-1-ols that has formula C3H8O." []
synonym: "ethyl carbinol" EXACT [ChemIDplus:]
synonym: "n-propan-1-ol" EXACT [ChemIDplus:]
synonym: "n-Propylalkohol" EXACT [ChEBI:]
synonym: "propan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "propanol-1" EXACT [ChemIDplus:]
synonym: "Propan-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Ethylcarbinol" EXACT [KEGG COMPOUND:]
synonym: "Osmosol extra" EXACT [KEGG COMPOUND:]
synonym: "Propane-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Propanol" EXACT [KEGG COMPOUND:]
synonym: "Propyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxypropane" EXACT [KEGG COMPOUND:]
synonym: "n-Propyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Optal" EXACT [KEGG COMPOUND:]
synonym: "Propanol" EXACT [KEGG COMPOUND:]
synonym: "n-Propanol" EXACT [KEGG COMPOUND:]
synonym: "UN 1274" EXACT [KEGG COMPOUND:]
synonym: "N-PROPANOL" EXACT [MSDchem:]
synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDERNNFJNOPAEC-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:71-23-8 "CAS Registry Number"
xref: ChemIDplus:71-23-8 "CAS Registry Number"
xref: ChemIDplus:1098242 "Beilstein Registry Number"
xref: Gmelin:25616 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05979 "KEGG COMPOUND"
xref: KEGG COMPOUND:71-23-8 "CAS Registry Number"
xref: MSDchem:POL "MSDchem"
is_a: CHEBI:26279

[Term]
id: CHEBI:49042
name: 3-nitropropan-1-ol
synonym: "3-nitropropan-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitro-1-propanol" EXACT [ChemIDplus:]
synonym: "3-nitropropanol" EXACT [ChemIDplus:]
synonym: "C3H7NO3" RELATED FORMULA [ChEBI:]
synonym: "OCCCN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YISPKQZWSIMXMX-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25182-84-7 "CAS Registry Number"
xref: ChemIDplus:1746958 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:28831

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OZEZBKUHAGFQME-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:83493-63-4 "CAS Registry Number"
xref: Beilstein:5508387 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:34444
is_a: CHEBI:26279
is_a: CHEBI:35618

[Term]
id: CHEBI:39348
name: etofenprox
synonym: "Ethofenprox" EXACT [ChemIDplus:]
synonym: "Ethophenprox" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YREQHYQNNWYQCJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:80844-07-1 "CAS Registry Number"
xref: Beilstein:7047812 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:39350
relationship: has_role CHEBI:39351

[Term]
id: CHEBI:26300
name: propenol
is_a: CHEBI:15734

[Term]
id: CHEBI:16605
name: allyl alcohol
alt_id: CHEBI:19765
alt_id: CHEBI:494802
alt_id: CHEBI:13763
alt_id: CHEBI:2604
def: "A propenol that has formula C3H6O." []
synonym: "prop-2-en-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propenol" EXACT [ChemIDplus:]
synonym: "2-Propenyl alcohol" EXACT [ChemIDplus:]
synonym: "Vinylcarbinol" EXACT [ChemIDplus:]
synonym: "3-Hydroxypropene" EXACT [ChemIDplus:]
synonym: "Vinyl carbinol" EXACT [ChemIDplus:]
synonym: "allyl alcohol" EXACT [UniProt:]
synonym: "2-Propen-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Allyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C3H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC=C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXROGKLTLUQVRX-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:107-18-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02001 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-18-6 "CAS Registry Number"
relationship: has_role CHEBI:24852
relationship: has_role CHEBI:24527
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:24127
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-" EXACT [ChemIDplus:]
synonym: "Acetylene carbinol" EXACT [ChemIDplus:]
synonym: "Acetylenylcarbinol" EXACT [ChemIDplus:]
synonym: "prop-2-yn-1-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Propynyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "1-Propyn-3-ol" EXACT [KEGG COMPOUND:]
synonym: "2-Propynol" EXACT [KEGG COMPOUND:]
synonym: "3-Hydroxy-1-propyne" EXACT [KEGG COMPOUND:]
synonym: "Prop-2-yne-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Prop-2-yn-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Hydroxy-2-propyne" EXACT [KEGG COMPOUND:]
synonym: "3-Propynol" EXACT [KEGG COMPOUND:]
synonym: "Ethynylcarbinol" EXACT [KEGG COMPOUND:]
synonym: "NA 1986" EXACT [KEGG COMPOUND:]
synonym: "Propargyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "2-Propyn-1-ol" EXACT [KEGG COMPOUND:]
synonym: "Propynyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "Prop-2-in-1-ol" EXACT [KEGG COMPOUND:]
synonym: "1-Propyn-3-yl alcohol" EXACT [KEGG COMPOUND:]
synonym: "C3H4O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OCC#C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H4O/c1-2-3-4/h1,4H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVDSBUOJIPERQY-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:107-19-7 "CAS Registry Number"
xref: KEGG COMPOUND:C05986 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-19-7 "CAS Registry Number"
is_a: CHEBI:26313

[Term]
id: CHEBI:26874
name: terpenol
is_a: CHEBI:15734

[Term]
id: CHEBI:25411
name: monoterpenol
is_a: CHEBI:26874

[Term]
id: CHEBI:26876
name: terpineol
is_a: CHEBI:25411

[Term]
id: CHEBI:22469
name: alpha-terpineol
alt_id: CHEBI:585093
alt_id: CHEBI:546352
alt_id: CHEBI:584609
def: "A terpineol that has formula C10H18O." []
synonym: "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "alpha-terpineol" EXACT [NIST Chemistry WebBook:]
synonym: "1-menthene-8-ol" EXACT [ChemIDplus:]
synonym: "alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-(4-methyl-3-cyclohexenyl)-2-propanol" EXACT [UM-BBD:]
synonym: "1-alpha-terpineol" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-4-isopropyl-1-cyclohexene-8-ol" EXACT [ChemIDplus:]
synonym: "p-menth-1-en-8-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methyl-4-isopropyl-1-cyclohexen-8-ol" EXACT [UM-BBD:]
synonym: "C10H18O" RELATED FORMULA [ChEBI:]
synonym: "CC1=CCC(CC1)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUOACPNHFRMFPN-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1906604 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:98-55-5 "CAS Registry Number"
xref: Gmelin:406992 "Gmelin Registry Number"
xref: UM-BBD:c0669 "UM-BBD compID"
xref: ChemIDplus:98-55-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(R)-alpha,alpha,4-trimethylcyclohex-3-ene-1-methanol" EXACT [ChemIDplus:]
synonym: "(R)-(+)-alpha-Terpineol" EXACT [KEGG COMPOUND:]
synonym: "(1R)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUOACPNHFRMFPN-VIFPVBQEBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:5729447 "Beilstein Registry Number"
xref: Beilstein:2041428 "Beilstein Registry Number"
xref: KEGG COMPOUND:7785-53-7 "CAS Registry Number"
xref: ChemIDplus:7785-53-7 "CAS Registry Number"
xref: LIPID MAPS:LMPR0102090028 "LIPID MAPS instance"
xref: KEGG COMPOUND:C09902 "KEGG COMPOUND"
is_a: CHEBI:22469
relationship: is_enantiomer_of CHEBI:128

[Term]
id: CHEBI:128
name: (S)-(-)-alpha-terpineol
alt_id: CHEBI:545610
alt_id: CHEBI:545024
def: "An alpha-terpineol that has formula C10H18O." []
synonym: "(S)-(-)-p-menth-1-en-8-ol" EXACT [ChemIDplus:]
synonym: "(-)-alpha-Terpineol" EXACT [KEGG COMPOUND:]
synonym: "(-)-alpha-terpineol" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "(1S)-alpha,alpha,4-trimethyl-3-cyclohexene-1-methanol" EXACT [ChemIDplus:]
synonym: "C10H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][C@@]1(CCC(C)=CC1)C(C)(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUOACPNHFRMFPN-SECBINFHBI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2325137 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:10482-56-1 "CAS Registry Number"
xref: KEGG COMPOUND:C11393 "KEGG COMPOUND"
xref: ChemIDplus:10482-56-1 "CAS Registry Number"
xref: KEGG COMPOUND:10482-56-1 "CAS Registry Number"
xref: Beilstein:3648762 "Beilstein Registry Number"
is_a: CHEBI:22469
relationship: is_enantiomer_of CHEBI:300

[Term]
id: CHEBI:33911
name: penten-1-ol
is_a: CHEBI:15734

[Term]
id: CHEBI:35681
name: secondary alcohol
alt_id: CHEBI:58662
alt_id: CHEBI:13425
alt_id: CHEBI:8741
alt_id: CHEBI:13686
alt_id: CHEBI:9077
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" EXACT [ChEBI:]
synonym: "R-CHOH-R'" EXACT [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[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C01612 "KEGG COMPOUND"
xref: KEGG COMPOUND:C00432 "KEGG COMPOUND"
is_a: CHEBI:30879

[Term]
id: CHEBI:35687
name: butan-2-ol
alt_id: CHEBI:167838
def: "A secondary alcohol that has formula C4H10O." []
synonym: "butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-hydroxybutane" EXACT [ChemIDplus:]
synonym: "2-butyl alcohol" EXACT [ChemIDplus:]
synonym: "s-butyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "s-Butylalkohol" EXACT [ChEBI:]
synonym: "sec-butyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "sec-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "butanol-2" EXACT [NIST Chemistry WebBook:]
synonym: "methylethylcarbinol" EXACT [ChemIDplus:]
synonym: "1-methylpropyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "1-methyl-1-propanol" EXACT [ChemIDplus:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CCC(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTANRVKWQNVYAZ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1686 "Gmelin Registry Number"
xref: ChemIDplus:78-92-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:78-92-2 "CAS Registry Number"
xref: Beilstein:773649 "Beilstein Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "(S)-(+)-2-butanol" EXACT [ChEBI:]
synonym: "(2S)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(S)-butan-2-ol" EXACT [ChemIDplus:]
synonym: "2-BUTANOL" EXACT [MSDchem:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m0/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTANRVKWQNVYAZ-BYPYZUCNBG" EXACT InChIKey [ChEBI:]
xref: Gmelin:25655 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:4221-99-2 "CAS Registry Number"
xref: ChemIDplus:4221-99-2 "CAS Registry Number"
xref: Beilstein:1718763 "Beilstein Registry Number"
xref: MSDchem:SBT "MSDchem"
is_a: CHEBI:35687
relationship: is_enantiomer_of CHEBI:35686

[Term]
id: CHEBI:35686
name: (2R)-butan-2-ol
def: "A butan-2-ol that has formula C4H10O." []
synonym: "(2R)-butan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "(-)-2-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-2-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-(-)-2-butanol" EXACT [NIST Chemistry WebBook:]
synonym: "(R)-(-)-sec-butyl alcohol" EXACT [NIST Chemistry WebBook:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "CC[C@@H](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTANRVKWQNVYAZ-SCSAIBSYBV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14898-79-4 "CAS Registry Number"
xref: Gmelin:396584 "Gmelin Registry Number"
xref: Beilstein:1718764 "Beilstein Registry Number"
xref: ChemIDplus:14898-79-4 "CAS Registry Number"
is_a: CHEBI:35687
relationship: is_enantiomer_of CHEBI:45475

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ODPHPWGPPAECAJ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:154928-56-0 "CAS Registry Number"
xref: KEGG COMPOUND:C13629 "KEGG COMPOUND"
is_a: CHEBI:33853
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:43588
alt_id: CHEBI:14897
alt_id: CHEBI:117025
alt_id: CHEBI:8467
alt_id: CHEBI:26280
def: "A secondary alcohol that has formula C3H8O." []
synonym: "2-hydroxypropane" EXACT [ChemIDplus:]
synonym: "Isopropylalkohol" EXACT [ChEBI:]
synonym: "sec-propanol" EXACT [NIST Chemistry WebBook:]
synonym: "IPA" RELATED [NIST Chemistry WebBook:]
synonym: "propan-2-ol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-methylethanol" EXACT [ChemIDplus:]
synonym: "i-Propylalkohol" EXACT [NIST Chemistry WebBook:]
synonym: "1-methylethyl alcohol" EXACT [ChemIDplus:]
synonym: "i-propanol" EXACT [NIST Chemistry WebBook:]
synonym: "isopropyl alcohol" EXACT [ChemIDplus:]
synonym: "ISOPROPYL ALCOHOL" EXACT [MSDchem:]
synonym: "propan-2-ol" EXACT [UniProt:]
synonym: "2-Propanol" EXACT [KEGG COMPOUND:]
synonym: "Isopropanol" EXACT [KEGG COMPOUND:]
synonym: "Propan-2-ol" EXACT [KEGG COMPOUND:]
synonym: "C3H8O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KFZMGEQAYNKOFK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:67-63-0 "CAS Registry Number"
xref: Gmelin:1464 "Gmelin Registry Number"
xref: DrugBank:DB04402 "DrugBank"
xref: NIST Chemistry WebBook:67-63-0 "CAS Registry Number"
xref: Beilstein:635639 "Beilstein Registry Number"
xref: MSDchem:IPA "MSDchem"
xref: KEGG COMPOUND:67-63-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01845 "KEGG COMPOUND"
xref: ChEBI:c0519 "UM-BBD compID"
is_a: CHEBI:35681

[Term]
id: CHEBI:15833
name: sulcatol
alt_id: CHEBI:9323
alt_id: CHEBI:15133
alt_id: CHEBI:26817
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" EXACT [KEGG COMPOUND:]
synonym: "6-Methylhept-5-en-2-ol" EXACT [KEGG COMPOUND:]
synonym: "Sulcatol" EXACT [KEGG COMPOUND:]
synonym: "sulcatol" EXACT [UniProt:]
synonym: "6-methyl-5-hepten-2-ol" EXACT [ChEBI:]
synonym: "6-methylhept-5-en-2-ol" RELATED [ChEBI:]
synonym: "C8H16O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)CCC=C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHEFFKYYKJVVOX-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:4630-06-2 "CAS Registry Number"
xref: KEGG COMPOUND:C07288 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "tertiary alcohol" EXACT [ChEBI:]
synonym: "OC(C[*])(C[*])C[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:30879

[Term]
id: CHEBI:33853
name: phenols
alt_id: CHEBI:25969
alt_id: CHEBI:13825
alt_id: CHEBI:13664
alt_id: CHEBI:2857
def: "Compounds having one or more hydroxy groups attached to a benzene or other arene ring." []
synonym: "arenols" EXACT [IUPAC:]
synonym: "phenols" EXACT IUPAC_NAME [IUPAC:]
synonym: "aryl alcohol" RELATED [UniProt:]
synonym: "Aryl alcohol" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C15584 "KEGG COMPOUND"
is_a: CHEBI:33822

[Term]
id: CHEBI:34440
name: 4-nonylphenol
alt_id: CHEBI:352564
def: "A phenol that has formula C15H24O." []
synonym: "p-n-Nonylphenol" EXACT [ChemIDplus:]
synonym: "p-Nonylphenol" EXACT [KEGG COMPOUND:]
synonym: "4-nonylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-n-Nonylphenol" EXACT [KEGG COMPOUND:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCCCCCCCCc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGFHQQFPSIBGKE-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14550 "KEGG COMPOUND"
xref: KEGG COMPOUND:104-40-5 "CAS Registry Number"
xref: ChemIDplus:104-40-5 "CAS Registry Number"
is_a: CHEBI:33853

[Term]
id: CHEBI:34247
name: 2,6-di-tert-butyl-4-methylphenol
alt_id: CHEBI:138581
def: "A phenol that has formula C15H24O." []
synonym: "Butylated hydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "2,6-Di-tert-butyl-p-cresol" EXACT [KEGG COMPOUND:]
synonym: "Butylhydroxytoluene" EXACT [KEGG COMPOUND:]
synonym: "BHT" EXACT [KEGG COMPOUND:]
synonym: "2,6-Di-tert-butyl-1-hydroxy-4-methylbenzene" EXACT [ChemIDplus:]
synonym: "2,6-Di-t-butyl-4-methylphenol" EXACT [KEGG COMPOUND:]
synonym: "2,6-Di-tert-butyl-4-cresol" EXACT [ChemIDplus:]
synonym: "2,6-Bis(1,1-dimethylethyl)-4-methylphenol" EXACT [KEGG COMPOUND:]
synonym: "C15H24O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLZUEZXRPGMBCV-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:128-37-0 "CAS Registry Number"
xref: ChemIDplus:128-37-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14693 "KEGG COMPOUND"
xref: Beilstein:1911640 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:15882
is_a: CHEBI:33853

[Term]
id: CHEBI:34303
name: 2-sec-butylphenol
alt_id: CHEBI:138229
def: "A phenol that has formula C10H14O." []
synonym: "2-(butan-2-yl)phenol" EXACT [ChEBI:]
synonym: "2-(2-Butyl)phenol" EXACT [ChemIDplus:]
synonym: "2-(1-Methylpropyl)phenol" EXACT [KEGG COMPOUND:]
synonym: "o-sec-Butylphenol" EXACT [ChemIDplus:]
synonym: "2-sec-Butylphenol" EXACT [KEGG COMPOUND:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCC(C)c1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGFPWHGISWUQOI-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:89-72-5 "CAS Registry Number"
xref: KEGG COMPOUND:89-72-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:89-72-5 "CAS Registry Number"
xref: KEGG COMPOUND:C14138 "KEGG COMPOUND"
is_a: CHEBI:33853

[Term]
id: CHEBI:38547
name: 2-isopropoxyphenol
def: "An aromatic ether that has formula C9H12O2." []
synonym: "o-Isopropoxyphenol" EXACT [ChemIDplus:]
synonym: "2-(propan-2-yloxy)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(1-methylethoxy)phenol" EXACT [IUPAC:]
synonym: "C9H12O2" RELATED FORMULA [ChemIDplus:]
synonym: "CC(C)Oc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZNCUUYCDKVNVJH-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4812-20-8 "CAS Registry Number"
xref: Beilstein:1937063 "Beilstein Registry Number"
is_a: CHEBI:33853
is_a: CHEBI:35618

[Term]
id: CHEBI:38856
name: halophenol
synonym: "halophenol" EXACT [ChEBI:]
synonym: "halophenols" EXACT [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:23150
name: chlorophenol
is_a: CHEBI:38856

[Term]
id: CHEBI:23702
name: dichlorophenol
is_a: CHEBI:23150

[Term]
id: CHEBI:16738
name: 2,4-dichlorophenol
alt_id: CHEBI:278714
alt_id: CHEBI:19350
alt_id: CHEBI:11440
alt_id: CHEBI:909
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HFZWRUODUSTPEG-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:261170 "Gmelin Registry Number"
xref: ChemIDplus:120-83-2 "CAS Registry Number"
xref: Beilstein:742467 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:120-83-2 "CAS Registry Number"
xref: ChEBI:c0289 "UM-BBD compID"
xref: KEGG COMPOUND:120-83-2 "CAS Registry Number"
xref: KEGG COMPOUND:C02625 "KEGG COMPOUND"
is_a: CHEBI:23702

[Term]
id: CHEBI:38873
name: prothiofo
synonym: "Dichlorpropaphos" EXACT [ChemIDplus:]
synonym: "O-(2,4-dichlorophenyl) O-ethyl S-propyl dithiophosphate" EXACT [IUPAC:]
synonym: "Tokuthion" EXACT [NIST Chemistry WebBook:]
synonym: "Prothiophos" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FITIWKDOCAUBQD-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34643-46-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:34643-46-4 "CAS Registry Number"
xref: Beilstein:1998314 "Beilstein Registry Number"
relationship: has_role CHEBI:38462
relationship: has_role CHEBI:37733
relationship: has_role CHEBI:33286
relationship: has_functional_parent CHEBI:16738

[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" EXACT [KEGG COMPOUND:]
synonym: "2,5-Dichlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cc(Cl)ccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RANCECPPZPIPNO-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:583-78-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:583-78-8 "CAS Registry Number"
xref: ChEBI:c0545 "UM-BBD compID"
xref: KEGG COMPOUND:C06602 "KEGG COMPOUND"
xref: KEGG COMPOUND:583-78-8 "CAS Registry Number"
is_a: CHEBI:23702

[Term]
id: CHEBI:28457
name: 2,6-dichlorophenol
alt_id: CHEBI:946
alt_id: CHEBI:19395
alt_id: CHEBI:135372
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" EXACT [ChEBI:]
synonym: "2,6-dichlorophenol" EXACT [ChEBI:]
synonym: "C6H4Cl2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1c(Cl)cccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:87-65-0 "CAS Registry Number"
xref: KEGG COMPOUND:C07096 "KEGG COMPOUND"
xref: KEGG COMPOUND:87-65-0 "CAS Registry Number"
xref: ChEBI:c0329 "UM-BBD compID"
is_a: CHEBI:23702

[Term]
id: CHEBI:27102
name: trichlorophenol
is_a: CHEBI:23150

[Term]
id: CHEBI:28520
name: 2,4,5-trichlorophenol
alt_id: CHEBI:896
alt_id: CHEBI:19330
alt_id: CHEBI:278713
alt_id: CHEBI:49904
def: "A trichlorophenol that has formula C6H3Cl3O." []
synonym: "2,4,5-TCP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:102425 "Gmelin Registry Number"
xref: Beilstein:607569 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:95-95-4 "CAS Registry Number"
xref: ChemIDplus:95-95-4 "CAS Registry Number"
xref: KEGG COMPOUND:95-95-4 "CAS Registry Number"
xref: KEGG COMPOUND:C07101 "KEGG COMPOUND"
xref: ChEBI:c0362 "UM-BBD compID"
is_a: CHEBI:27102

[Term]
id: CHEBI:28755
name: 2,4,6-trichlorophenol
alt_id: CHEBI:225458
alt_id: CHEBI:19334
alt_id: CHEBI:898
def: "A trichlorophenol that has formula C6H3Cl3O." []
synonym: "1,3,5-Trichloro-2-hydroxybenzene" EXACT [NIST Chemistry WebBook:]
synonym: "2,4,6-TCP" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LINPIYWFGCPVIE-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:776729 "Beilstein Registry Number"
xref: Gmelin:3766 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:88-06-2 "CAS Registry Number"
xref: ChemIDplus:88-06-2 "CAS Registry Number"
xref: ChEBI:c0330 "UM-BBD compID"
xref: KEGG COMPOUND:C07098 "KEGG COMPOUND"
xref: KEGG COMPOUND:88-06-2 "CAS Registry Number"
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:158988
alt_id: CHEBI:30397
alt_id: CHEBI:34330
def: "A monochlorophenol that has formula C6H5ClO." []
synonym: "3-CHLOROPHENOL" EXACT [MSDchem:]
synonym: "m-chlorophenol" EXACT [ChEBI:]
synonym: "3-chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Chlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1cccc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HORNXRXVQWOLPJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: MSDchem:3CH "MSDchem"
xref: Beilstein:1634401 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-43-0 "CAS Registry Number"
xref: Gmelin:2880 "Gmelin Registry Number"
xref: ChemIDplus:108-43-0 "CAS Registry Number"
xref: KEGG COMPOUND:C14270 "KEGG COMPOUND"
xref: KEGG COMPOUND:108-43-0 "CAS Registry Number"
is_a: CHEBI:38857

[Term]
id: CHEBI:28078
name: 4-chlorophenol
alt_id: CHEBI:190216
alt_id: CHEBI:20340
alt_id: CHEBI:1807
def: "Phenol substituted at the pare position by a chlorine atom." []
synonym: "p-chlorophenol" EXACT [ChEBI:]
synonym: "4-chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Parachlorophenol" EXACT [KEGG COMPOUND:]
synonym: "p-Chlorophenol" EXACT [KEGG COMPOUND:]
synonym: "4-Chlorophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXNZTHHGJRFXKQ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106-48-9 "CAS Registry Number"
xref: ChemIDplus:106-48-9 "CAS Registry Number"
xref: Gmelin:2902 "Gmelin Registry Number"
xref: Beilstein:507004 "Beilstein Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
xref: UM-BBD:c0295 "UM-BBD compID"
xref: KEGG COMPOUND:C02124 "KEGG COMPOUND"
xref: KEGG COMPOUND:106-48-9 "CAS Registry Number"
is_a: CHEBI:38857

[Term]
id: CHEBI:47083
name: 2-chlorophenol
alt_id: CHEBI:47081
alt_id: CHEBI:30398
alt_id: CHEBI:278653
alt_id: CHEBI:34271
def: "A 2-halophenol that has formula C6H5ClO." []
synonym: "2-CHLOROPHENOL" EXACT [MSDchem:]
synonym: "o-chlorophenol" EXACT [ChEBI:]
synonym: "2-chlorophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Chlorophenol" EXACT [KEGG COMPOUND:]
synonym: "2-Chloro-1-hydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H5ClO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISPYQTSUDJAMAB-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MSDchem:2CH "MSDchem"
xref: ChemIDplus:95-57-8 "CAS Registry Number"
xref: Gmelin:2999 "Gmelin Registry Number"
xref: Beilstein:1905114 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:95-57-8 "CAS Registry Number"
xref: KEGG COMPOUND:C14219 "KEGG COMPOUND"
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: "A tetrachlorophenol that has formula C6H2Cl4O." []
synonym: "2,3,5,6-Tetrachlorophenate" EXACT [ChemIDplus:]
synonym: "2,3,5,6-Tetrachloro phenol" EXACT [NIST Chemistry WebBook:]
synonym: "C6H2Cl4O" RELATED FORMULA [SUBMITTER:]
synonym: "Oc1c(Cl)c(Cl)cc(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEWNKZNZRIAIAK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: SUBMITTER:C15505 "KEGG COMPOUND"
xref: Beilstein:2049586 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:935-95-5 "CAS Registry Number"
xref: ChemIDplus:935-95-5 "CAS Registry Number"
is_a: CHEBI:52049

[Term]
id: CHEBI:33624
name: bromophenol
is_a: CHEBI:38856

[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" EXACT [NIST Chemistry WebBook:]
synonym: "C6H4BrClO" RELATED FORMULA [ChemIDplus:]
synonym: "Oc1ccc(Br)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VIBJPUXLAKVICD-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:2042867 "Beilstein Registry Number"
xref: ChemIDplus:3964-56-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:3964-56-5 "CAS Registry Number"
is_a: CHEBI:38856

[Term]
id: CHEBI:53291
name: 2-halophenol
synonym: "Oc1ccccc1*" EXACT SMILES [ChEBI:]
is_a: CHEBI:38856

[Term]
id: CHEBI:39262
name: phenoxyphenol
synonym: "phenoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:39258
is_a: CHEBI:33853

[Term]
id: CHEBI:39261
name: 2-phenoxyphenol
alt_id: CHEBI:348063
def: "A phenoxyphenol that has formula C12H10O2." []
synonym: "2-hydroxydiphenyl ether" EXACT [ChemIDplus:]
synonym: "o-phenoxyphenol" EXACT [ChEBI:]
synonym: "2-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccccc1Oc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDTZBYPBMTXCSO-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2417-10-9 "CAS Registry Number"
xref: Beilstein:1619022 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "m-phenoxyphenol" EXACT [ChemIDplus:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(Oc2ccccc2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBUCPZGYBSEEHF-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:713-68-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:713-68-8 "CAS Registry Number"
xref: ChemIDplus:1869624 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "m-diphenyloxybenzene" EXACT [NIST Chemistry WebBook:]
synonym: "m-phenoxyphenoxybenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C18H14O2" RELATED FORMULA [ChEBI:]
synonym: "O(c1ccccc1)c1cccc(Oc2ccccc2)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JTNRGGLCSLZOOQ-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3379-38-2 "CAS Registry Number"
xref: Gmelin:916723 "Gmelin Registry Number"
xref: Beilstein:2054179 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:3379-38-2 "CAS Registry Number"
is_a: CHEBI:39272
relationship: has_functional_parent CHEBI:39263

[Term]
id: CHEBI:39264
name: 4-phenoxyphenol
alt_id: CHEBI:475044
def: "A phenoxyphenol that has formula C12H10O2." []
synonym: "4-phenoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxydiphenyl ether" EXACT [ChemIDplus:]
synonym: "p-hydroxydiphenyl ether" EXACT [ChemIDplus:]
synonym: "p-phenoxyphenol" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10O2" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(Oc2ccccc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSBDGXGICLIJGD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:831-82-3 "CAS Registry Number"
xref: ChemIDplus:831-82-3 "CAS Registry Number"
xref: Gmelin:604158 "Gmelin Registry Number"
xref: Beilstein:2047182 "Beilstein Registry Number"
is_a: CHEBI:39262

[Term]
id: CHEBI:39260
name: pyriproxyfen
synonym: "4-phenoxyphenyl (RS)-2-(2-pyridyloxy)propyl ether" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHDHVHZZCFYRSB-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:95737-68-1 "CAS Registry Number"
xref: Beilstein:6932868 "Beilstein Registry Number"
relationship: has_role CHEBI:24942
relationship: has_functional_parent CHEBI:39264

[Term]
id: CHEBI:5009
name: fenoxycarb
alt_id: CHEBI:116483
synonym: "ethyl (2-(p-phenoxyphenoxy)ethyl)carbamate" EXACT [ChemIDplus:]
synonym: "N-(2-(p-phenoxyphenoxy)ethyl)carbamic acid" EXACT [ChemIDplus:]
synonym: "(2-(4-phenoxyphenoxy)ethyl)carbamic acid ethyl ester" EXACT [ChemIDplus:]
synonym: "Fenoxycarb" EXACT [KEGG COMPOUND:]
synonym: "ethyl [2-(4-phenoxyphenoxy)ethyl]carbamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C17H19NO4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJUFTIJOISQSKQ-GPQMBLKYCL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C11078 "KEGG COMPOUND"
xref: ChemIDplus:72490-01-8 "CAS Registry Number"
xref: Beilstein:6932817 "Beilstein Registry Number"
xref: KEGG COMPOUND:72490-01-8 "CAS Registry Number"
relationship: has_role CHEBI:24942
relationship: has_functional_parent CHEBI:39264

[Term]
id: CHEBI:39271
name: 1,4-diphenoxybenzene
def: "A diphenoxybenzene that has formula C18H14O2." []
synonym: "p-diphenoxybenzene" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "4-phenoxydiphenyl oxide" EXACT [NIST Chemistry WebBook:]
synonym: "p-phenoxyphenoxybenzene" EXACT [NIST Chemistry WebBook:]
synonym: "C18H14O2" RELATED FORMULA [ChEBI:]
synonym: "O(c1ccccc1)c1ccc(Oc2ccccc2)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UVGPELGZPWDPFP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3061-36-7 "CAS Registry Number"
xref: Gmelin:915882 "Gmelin Registry Number"
xref: ChemIDplus:3061-36-7 "CAS Registry Number"
xref: Beilstein:2215945 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:39264
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" EXACT [ChEBI:]
synonym: "4-(1,1-Dimethylethyl)phenol" EXACT [ChemIDplus:]
synonym: "p-tert-Butylphenol" EXACT [ChemIDplus:]
synonym: "4-tert-Butylphenol" EXACT [KEGG COMPOUND:]
synonym: "Butylphen" EXACT [KEGG COMPOUND:]
synonym: "4-tert-butylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "PTBP" EXACT [ChEBI:]
synonym: "p-t-Butyl phenol" EXACT [ChemIDplus:]
synonym: "4-tert-Butyl-phenol" EXACT [ChEMBL:]
synonym: "C10H14O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(C)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHPQWRBYOIRBIT-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14200 "KEGG COMPOUND"
xref: ChemIDplus:98-54-4 "CAS Registry Number"
xref: CiteXplore:8462290 "PubMed citation"
xref: Beilstein:1817334 "Beilstein Registry Number"
xref: KEGG COMPOUND:98-54-4 "CAS Registry Number"
is_a: CHEBI:33853

[Term]
id: CHEBI:39368
name: halfenprox
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIFXJBMOTMKRMM-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111872-58-3 "CAS Registry Number"
relationship: has_role CHEBI:39369
relationship: has_role CHEBI:39351
relationship: has_functional_parent CHEBI:34444

[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" EXACT [ChemIDplus:]
synonym: "C9H14OSi" RELATED FORMULA [ChemIDplus:]
synonym: "C[Si](C)(C)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H14OSi/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7,10H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOMMEPFDNFYOHO-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13132-25-7 "CAS Registry Number"
xref: Beilstein:2935809 "Beilstein Registry Number"
is_a: CHEBI:33853
is_a: CHEBI:25713

[Term]
id: CHEBI:39393
name: silafluofen
alt_id: CHEBI:569663
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPYNBECUCCGGPA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:105024-66-6 "CAS Registry Number"
relationship: has_role CHEBI:39351
relationship: has_functional_parent CHEBI:39394

[Term]
id: CHEBI:2760
name: 3,4,5-trimethoxyphenol
def: "A phenol that has formula C9H12O4." []
synonym: "Antiarol" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTCDZPUMZAZMSB-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:642-71-7 "CAS Registry Number"
xref: KEGG COMPOUND:C10765 "KEGG COMPOUND"
xref: KEGG COMPOUND:642-71-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:642-71-7 "CAS Registry Number"
is_a: CHEBI:33853

[Term]
id: CHEBI:44915
name: propofol
alt_id: CHEBI:44914
alt_id: CHEBI:8495
alt_id: CHEBI:111819
def: "A phenol that has formula C12H18O." []
synonym: "Diprivan" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Disoprofol" EXACT BRAND_NAME [DrugBank:]
synonym: "Rapinovet" EXACT BRAND_NAME [DrugBank:]
synonym: "propofolum" EXACT [ChemIDplus:]
synonym: "propofol" RELATED INN [KEGG DRUG:]
synonym: "Disoprivan" EXACT BRAND_NAME [DrugBank:]
synonym: "2,6-BIS(1-METHYLETHYL)PHENOL" EXACT [MSDchem:]
synonym: "Disoprofol" EXACT [ChemIDplus:]
synonym: "2,6-bis(1-methylethyl)phenol" EXACT [ChemIDplus:]
synonym: "2,6-bis(propan-2-yl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Propofol" EXACT [KEGG COMPOUND:]
synonym: "2,6-Diisopropylphenol" EXACT [KEGG COMPOUND:]
synonym: "C12H18O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)c1cccc(C(C)C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLBCVFGFOZPWHH-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00549 "KEGG DRUG"
xref: ChemIDplus:1866484 "Beilstein Registry Number"
xref: DrugBank:DB00818 "DrugBank"
xref: MSDchem:PFL "MSDchem"
xref: KEGG COMPOUND:C07523 "KEGG COMPOUND"
xref: ChemIDplus:2078-54-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:2078-54-8 "CAS Registry Number"
xref: KEGG COMPOUND:2078-54-8 "CAS Registry Number"
is_a: CHEBI:33853
relationship: has_role CHEBI:38877

[Term]
id: CHEBI:1233
name: 6-hydroxy-2-octaprenylphenol
def: "A phenol that has formula C46H70O2." []
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" EXACT [KEGG COMPOUND:]
synonym: "C46H70O2" 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\\Cc1cccc(O)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNPGYMZVNLIZLD-BQFKTQOQBE" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05811 "KEGG COMPOUND"
is_a: CHEBI:33853

[Term]
id: CHEBI:1235
name: 6-methoxy-2-octaprenylphenol
def: "A phenol that has formula C47H72O2." []
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" EXACT [KEGG COMPOUND:]
synonym: "C47H72O2" 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)CC\\C=C(/C)CC\\C=C(/C)CCC=C(C)C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MARGKPIMNMASKJ-CMAXTTDKBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05812 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXZAKEGPNJYZBT-LSRIWWPWBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05801 "KEGG COMPOUND"
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)CC\\C=C(/C)C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=WVPRAWNIVDFQBO-DUBIXASGBJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05802 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWYAYSXDWCPYPJ-DUBIXASGBA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05800 "KEGG COMPOUND"
is_a: CHEBI:33853

[Term]
id: CHEBI:31042
name: 4-(1-hydroxyethyl)phenol
alt_id: CHEBI:542862
def: "A phenol that has formula C8H10O2." []
synonym: "4-(1-hydroxyethyl)phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydroxy-alpha-methylbenzyl alcohol" EXACT [ChemIDplus:]
synonym: "4-Hydroxy-alpha-methyl-benzenemethanol" EXACT [KEGG COMPOUND:]
synonym: "1-(4'-Hydroxyphenyl)ethanol" EXACT [KEGG COMPOUND:]
synonym: "C8H10O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(O)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMRFBLQVGJNGLU-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2380-91-8 "CAS Registry Number"
xref: KEGG COMPOUND:2380-91-8 "CAS Registry Number"
xref: KEGG COMPOUND:C13638 "KEGG COMPOUND"
is_a: CHEBI:33853

[Term]
id: CHEBI:49584
name: 4-ethylphenol
alt_id: CHEBI:31126
alt_id: CHEBI:49582
alt_id: CHEBI:278286
def: "A phenol that has formula C8H10O." []
synonym: "para-Ethylphenol" EXACT [ChemIDplus:]
synonym: "1-Ethyl-4-hydroxybenzene" EXACT [ChemIDplus:]
synonym: "p-Ethylphenol" EXACT [ChemIDplus:]
synonym: "Paraethylphenol" EXACT [NIST Chemistry WebBook:]
synonym: "1-Hydroxy-4-ethylbenzene" EXACT [ChemIDplus:]
synonym: "4-ethylphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Ethylphenol" EXACT [KEGG COMPOUND:]
synonym: "C8H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCc1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXDOZKJGKXYMEW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:123-07-9 "CAS Registry Number"
xref: KEGG COMPOUND:C13637 "KEGG COMPOUND"
xref: KEGG COMPOUND:123-07-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:123-07-9 "CAS Registry Number"
is_a: CHEBI:33853

[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: "3-hydroxyaminophenol" EXACT [UniProt:]
synonym: "C6H7NO2" RELATED FORMULA [ChEBI:]
synonym: "ONc1cccc(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAKOPKHXTPVJIZ-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:2081237 "Beilstein Registry Number"
is_a: CHEBI:33853

[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)CC\\C=C(/C)C)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYLLWSGFAAQKHU-GBBROCKZBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:3028575 "Beilstein Registry Number"
is_a: CHEBI:33853

[Term]
id: CHEBI:164200
name: triclosan
alt_id: CHEBI:29697
alt_id: CHEBI:47700
synonym: "Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEFQLINVKFYRCS-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33853
relationship: has_role CHEBI:33282
relationship: has_role CHEBI:24127

[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" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxy-2,2',3',4',6'-pentachlorobiphenyl" EXACT [KEGG COMPOUND:]
synonym: "3-chloro-4-(2,3,4,6-tetrachlorophenyl)phenol" EXACT [ChEBI:]
synonym: "2,2',3',4',6'-pentachlorobiphenyl-4-ol" EXACT [ChEBI:]
synonym: "C12H5Cl5O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFEKLMSBXGRXSD-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C14374 "KEGG COMPOUND"
xref: KEGG COMPOUND:150304-10-2 "CAS Registry Number"
xref: ChemIDplus:150304-10-2 "CAS Registry Number"
is_a: CHEBI:33853

[Term]
id: CHEBI:59311
name: indan-5-ol
synonym: "Oc1ccc2CCCc2c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H10O/c10-9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PEHSSTUGJUBZBI-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33853

[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" EXACT [ChEBI:]
is_a: CHEBI:33853

[Term]
id: CHEBI:33216
name: bisphenol A
alt_id: CHEBI:255592
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" EXACT [ChemIDplus:]
synonym: "2,2-Di(4-hydroxyphenyl)propane" EXACT [ChemIDplus:]
synonym: "4,4'-Bisphenol A" EXACT [ChemIDplus:]
synonym: "2,2-Bis(p-hydroxyphenyl)propane" EXACT [ChemIDplus:]
synonym: "4,4'-(1-Methylethylidene)bisphenol" EXACT [ChemIDplus:]
synonym: "4,4'-(propane-2,2-diyl)diphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4,4'-Isopropylidenediphenol" EXACT [ChemIDplus:]
synonym: "2,2-Bis(4-Hydroxyphenyl)propane" EXACT [KEGG COMPOUND:]
synonym: "Bisphenol A" EXACT [KEGG COMPOUND:]
synonym: "C15H16O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IISBACLAFKSPIT-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:80-05-7 "CAS Registry Number"
xref: ChemIDplus:80-05-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13624 "KEGG COMPOUND"
xref: KEGG COMPOUND:80-05-7 "CAS Registry Number"
xref: ChEBI:c0764 "UM-BBD compID"
is_a: CHEBI:22901

[Term]
id: CHEBI:31133
name: 5-hydroxybisphenol A
synonym: "catechol-BPA" EXACT [ChEBI:]
synonym: "4-[1-(4-hydroxyphenyl)-1-methylethyl]benzene-1,2-diol" EXACT [IUPAC:]
synonym: "5-Hydroxybisphenol" EXACT [KEGG COMPOUND:]
synonym: "5-Hydroxybisphenol A" EXACT [KEGG COMPOUND:]
synonym: "BPAcatechol" EXACT [KEGG COMPOUND:]
synonym: "BPA catechol" EXACT [ChEBI:]
synonym: "4-[2-(4-hydroxyphenyl)propan-2-yl]benzene-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C15H16O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGFAMQHMUSBLBC-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:79371-66-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13626 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:33216

[Term]
id: CHEBI:28591
name: guaiacol
alt_id: CHEBI:24434
alt_id: CHEBI:113476
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" EXACT [ChemIDplus:]
synonym: "2-methoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-Hydroxy-2-methoxybenzene" EXACT [ChemIDplus:]
synonym: "Catechol monomethyl ether" EXACT [KEGG COMPOUND:]
synonym: "Guaiacol" EXACT [KEGG COMPOUND:]
synonym: "o-Methoxyphenol" EXACT [KEGG COMPOUND:]
synonym: "C7H8O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1ccccc1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LHGVFZTZFXWLCP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:90-05-1 "CAS Registry Number"
xref: KEGG COMPOUND:C01502 "KEGG COMPOUND"
xref: KEGG COMPOUND:90-05-1 "CAS Registry Number"
is_a: CHEBI:33853

[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" EXACT [ChemIDplus:]
synonym: "Guaiacylglycerol-beta-O-4-guaiacyl ether" EXACT [ChemIDplus:]
synonym: "1-(4-Hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" EXACT [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" EXACT [ChEBI:]
synonym: "1-[4-hydroxy-3-(methyloxy)phenyl]-2-{[2-(methyloxy)phenyl]oxy}propane-1,3-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methoxy-4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]phenol" EXACT [ChEBI:]
synonym: "GGGE" EXACT [ChEBI:]
synonym: "1-(3-Methoxy-4-hydroxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol" EXACT [ChEBI:]
synonym: "C17H20O6" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(ccc1O)C(O)C(CO)Oc1ccccc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PPZSOILKWHVNNS-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: CiteXplore:11684179 "PubMed citation"
is_a: CHEBI:24353
relationship: has_functional_parent CHEBI:28591

[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:]
xref: ChemIDplus:25550-58-7 "CAS Registry Number"
is_a: CHEBI:25562

[Term]
id: CHEBI:42017
name: 2,4-dinitrophenol
alt_id: CHEBI:918
alt_id: CHEBI:42013
alt_id: CHEBI:110392
def: "Any of the six isomers consisting of phenol where two hydrogen atoms are substituted by nitro groups." []
synonym: "2,4-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,4-DNP" EXACT [NIST Chemistry WebBook:]
synonym: "1-hydroxy-2,4-dinitrobenzene" EXACT [ChemIDplus:]
synonym: "alpha-dinitrophenol" EXACT [NIST Chemistry WebBook:]
synonym: "2,4-Dinitrophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H4N2O5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: CiteXplore:15307184 "PubMed citation"
xref: KEGG COMPOUND:51-28-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:51-28-5 "CAS Registry Number"
xref: KEGG COMPOUND:C02496 "KEGG COMPOUND"
xref: Beilstein:1246142 "Beilstein Registry Number"
xref: Gmelin:103005 "Gmelin Registry Number"
xref: ChemIDplus:51-28-5 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHKBMNACOMRIAW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2213580 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:66-56-8 "CAS Registry Number"
xref: ChemIDplus:66-56-8 "CAS Registry Number"
xref: Gmelin:131632 "Gmelin Registry Number"
is_a: CHEBI:39352

[Term]
id: CHEBI:40810
name: 2,5-dinitrophenol
alt_id: CHEBI:278805
alt_id: CHEBI:40806
alt_id: CHEBI:39356
def: "A dinitrophenol that has formula C6H4N2O5." []
synonym: "2,5-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,5-DNP" EXACT [ChemIDplus:]
synonym: "gamma-dinitrophenol" EXACT [NIST Chemistry WebBook:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1cc(ccc1N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UWEZBKLLMKVIPI-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:102981 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:329-71-5 "CAS Registry Number"
xref: ChemIDplus:1913411 "Beilstein Registry Number"
xref: ChemIDplus:329-71-5 "CAS Registry Number"
is_a: CHEBI:39352

[Term]
id: CHEBI:39357
name: 2,6-dinitrophenol
def: "A dinitrophenol that has formula C6H4N2O5." []
synonym: "dinitro-2,6-phenol" EXACT [NIST Chemistry WebBook:]
synonym: "beta-dinitrophenol" EXACT [NIST Chemistry WebBook:]
synonym: "2,6-dinitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-DNP" EXACT [ChemIDplus:]
synonym: "o-dinitrophenol" EXACT [ChemIDplus:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1c(cccc1N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCRIDWXIBSEOEG-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:573-56-8 "CAS Registry Number"
xref: ChemIDplus:1913410 "Beilstein Registry Number"
xref: Gmelin:102230 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:573-56-8 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C6H4N2O5" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(c(c1)N(=O)=O)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKLOLDQYWQAREW-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:577-71-9 "CAS Registry Number"
xref: ChemIDplus:577-71-9 "CAS Registry Number"
xref: ChemIDplus:1969398 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N2O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UEMBNLWZFIWQFL-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:102401 "Gmelin Registry Number"
xref: ChemIDplus:1879348 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:586-11-8 "CAS Registry Number"
xref: ChemIDplus:586-11-8 "CAS Registry Number"
is_a: CHEBI:39352

[Term]
id: CHEBI:39362
name: mononitrophenol
synonym: "nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "mononitrophenol" EXACT [ChemIDplus:]
synonym: "nitrophenols" EXACT [ChemIDplus:]
synonym: "hydroxynitrobenzenes" EXACT [ChemIDplus:]
synonym: "C6H5NO3" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25154-55-6 "CAS Registry Number"
is_a: CHEBI:25562

[Term]
id: CHEBI:16260
name: 2-nitrophenol
alt_id: CHEBI:1225
alt_id: CHEBI:19726
alt_id: CHEBI:11631
alt_id: CHEBI:113415
def: "A mononitrophenol that has formula C6H5NO3." []
synonym: "2-hydroxynitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "o-hydroxynitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "2-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-nitrophenol" EXACT [ChemIDplus:]
synonym: "2-Nitrophenol" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQUPABOKLQSFBK-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:775403 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:88-75-5 "CAS Registry Number"
xref: Gmelin:101867 "Gmelin Registry Number"
xref: KEGG COMPOUND:88-75-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01988 "KEGG COMPOUND"
xref: ChemIDplus:88-75-5 "CAS Registry Number"
is_a: CHEBI:39362


[Term]
id: CHEBI:16836
name: 4-nitrophenol
alt_id: CHEBI:1913
alt_id: CHEBI:44390
alt_id: CHEBI:12034
alt_id: CHEBI:20457
alt_id: CHEBI:113399
def: "A mononitrophenol that has formula C6H5NO3." []
synonym: "p-hydroxynitrobenzene" EXACT [ChemIDplus:]
synonym: "4-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "paranitrophenol" EXACT [ChemIDplus:]
synonym: "p-Nitrophenol" EXACT [KEGG COMPOUND:]
synonym: "PNP" EXACT [KEGG COMPOUND:]
synonym: "Niphen" EXACT [KEGG COMPOUND:]
synonym: "4-Nitrophenol" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxynitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "P-NITROPHENOL" EXACT [MSDchem:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BTJIUGUIPKRLHP-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:100-02-7 "CAS Registry Number"
xref: Gmelin:3311 "Gmelin Registry Number"
xref: Beilstein:1281877 "Beilstein Registry Number"
xref: KEGG COMPOUND:C00870 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-02-7 "CAS Registry Number"
xref: MSDchem:NPO "MSDchem"
xref: ChemIDplus:100-02-7 "CAS Registry Number"
xref: UM-BBD:c0086 "UM-BBD compID"
is_a: CHEBI:39362


[Term]
id: CHEBI:34346
name: 3-nitrophenol
alt_id: CHEBI:113473
def: "A mononitrophenol that has formula C6H5NO3." []
synonym: "m-nitrophenol" EXACT [ChemIDplus:]
synonym: "1-hydroxy-3-nitrobenzene" EXACT [NIST Chemistry WebBook:]
synonym: "3-nitrophenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "meta-nitrophenol" EXACT [NIST Chemistry WebBook:]
synonym: "3-Nitrophenol" EXACT [KEGG COMPOUND:]
synonym: "3-hydroxynitrobenzene" EXACT [ChemIDplus:]
synonym: "m-Hydroxynitrobenzene" EXACT [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C6H5NO3" RELATED FORMULA [ChEBI:]
synonym: "Oc1cccc(c1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTZZCYNQPHTPPL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:554-84-7 "CAS Registry Number"
xref: Gmelin:3293 "Gmelin Registry Number"
xref: Beilstein:1907946 "Beilstein Registry Number"
xref: KEGG COMPOUND:554-84-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:554-84-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14418 "KEGG COMPOUND"
is_a: CHEBI:39362

[Term]
id: CHEBI:15882
name: phenol
alt_id: CHEBI:25966
alt_id: CHEBI:8071
alt_id: CHEBI:43543
alt_id: CHEBI:113456
alt_id: CHEBI:14777
def: "A phenol that has formula C6H6O." []
synonym: "Karbolsaeure" EXACT [ChEBI:]
synonym: "acide phenique" EXACT [ChEBI:]
synonym: "acide carbolique" EXACT [NIST Chemistry WebBook:]
synonym: "Carbolsaeure" EXACT [ChEBI:]
synonym: "PhOH" EXACT [ChemIDplus:]
synonym: "carbolic acid" EXACT [NIST Chemistry WebBook:]
synonym: "phenol" EXACT [ChEBI:]
synonym: "phenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Benzenol" EXACT [KEGG COMPOUND:]
synonym: "Hydroxybenzene" EXACT [KEGG COMPOUND:]
synonym: "Phenic acid" EXACT [KEGG COMPOUND:]
synonym: "Phenylic acid" EXACT [KEGG COMPOUND:]
synonym: "Phenol" EXACT [KEGG COMPOUND:]
synonym: "PHENOL" EXACT [MSDchem:]
synonym: "C6H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Oc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISWSIDIOOBJBQZ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:2794 "Gmelin Registry Number"
xref: ChemIDplus:108-95-2 "CAS Registry Number"
xref: Beilstein:969616 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:108-95-2 "CAS Registry Number"
xref: UM-BBD:c0128 "UM-BBD compID"
xref: KEGG COMPOUND:C00146 "KEGG COMPOUND"
xref: KEGG COMPOUND:108-95-2 "CAS Registry Number"
xref: MSDchem:IPH "MSDchem"
relationship: is_conjugate_acid_of CHEBI:50526
is_a: CHEBI:33853

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H3N3O7/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UPOHJPYGIYINKG-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:3149687 "Beilstein Registry Number"
is_a: CHEBI:35716
relationship: has_functional_parent CHEBI:15882

[Term]
id: CHEBI:955
name: 2,6-dimethoxyphenol
alt_id: CHEBI:280111
def: "A dimethoxybenzene that has formula C8H10O3." []
synonym: "2,6-dimethoxyphenol" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,6-Dimethoxyphenol" EXACT [KEGG COMPOUND:]
synonym: "2-hydroxy-1,3-dimethoxybenzene" EXACT [ChemIDplus:]
synonym: "1,3-di-O-methylpyrogallol" EXACT [ChemIDplus:]
synonym: "1,3-dimethoxy-2-hydroxybenzene" EXACT [ChemIDplus:]
synonym: "Pyrogallol 1,3-dimethyl ether" EXACT [KEGG COMPOUND:]
synonym: "1,3-dimethyl pyrogallate" EXACT [NIST Chemistry WebBook:]
synonym: "Syringol" EXACT [ChemIDplus:]
synonym: "C8H10O3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COc1cccc(OC)c1O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KLIDCXVFHGNTTM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:91-10-1 "CAS Registry Number"
xref: ChemIDplus:91-10-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:91-10-1 "CAS Registry Number"
xref: KEGG COMPOUND:C10787 "KEGG COMPOUND"
xref: Beilstein:1526871 "Beilstein Registry Number"
xref: Gmelin:794071 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "enols" EXACT IUPAC_NAME [IUPAC:]
synonym: "enol" EXACT [IUPAC:]
synonym: "O\\C([*])=C(/[*])[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33822

[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" EXACT [IUPAC:]
synonym: "ynol" EXACT [IUPAC:]
synonym: "OC#C[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33822

[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" EXACT [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" EXACT [ChEBI:]
synonym: "dicarboximides" EXACT [ChEBI:]
synonym: "[H]N(C([*])=O)C([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:24782

[Term]
id: CHEBI:38817
name: phthalimide
alt_id: CHEBI:122020
def: "A dicarboximide that has formula C8H5NO2." []
synonym: "1H-Isoindole-1,3(2H)-dione" EXACT [ChemIDplus:]
synonym: "2-Diazoindan-1,3-dione" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Isoindolinedione" EXACT [ChemIDplus:]
synonym: "isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "o-Phthalic imide" EXACT [NIST Chemistry WebBook:]
synonym: "C8H5NO2" RELATED FORMULA [ChemIDplus:]
synonym: "O=C1NC(=O)c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKJCHHZQLQNZHY-BGGKNDAXCO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:85-41-6 "CAS Registry Number"
xref: Beilstein:118522 "Beilstein Registry Number"
xref: ChemIDplus:85-41-6 "CAS Registry Number"
is_a: CHEBI:35356

[Term]
id: CHEBI:38816
name: N-(hydroxymethyl)phthalimide
synonym: "N-Hydroxymethylphthalimide" EXACT [ChemIDplus:]
synonym: "Phthalimidomethanol" EXACT [NIST Chemistry WebBook:]
synonym: "2-(hydroxymethyl)isoindole-1,3-dione" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phthalimidomethyl alcohol" EXACT [ChemIDplus:]
synonym: "C9H7NO3" RELATED FORMULA [ChEBI:]
synonym: "OCN1C(=O)c2ccccc2C1=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MNSGOOCAMMSKGI-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:140946 "Beilstein Registry Number"
xref: ChemIDplus:118-29-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:118-29-6 "CAS Registry Number"
relationship: has_functional_parent CHEBI:38817

[Term]
id: CHEBI:39398
name: phthalimide insecticide
synonym: "phthalimide insecticides" EXACT [ChEBI:]
relationship: has_role CHEBI:24852
relationship: has_functional_parent CHEBI:38817

[Term]
id: CHEBI:53110
name: 4,5-dianilinophthalimide
alt_id: CHEBI:102753
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" EXACT [ChemIDplus:]
synonym: "C20H15N3O2" RELATED FORMULA [ChEBI:]
synonym: "O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AAALVYBICLMAMA-MPIMZMORCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:157168-02-0 "CAS Registry Number"
xref: CiteXplore:8134396 "PubMed citation"
xref: SUBMITTER:8134396 "Beilstein Registry Number"
relationship: has_role CHEBI:38637
is_a: CHEBI:35356
relationship: has_functional_parent CHEBI:38817

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSVQCGXIWUTCFN-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
relationship: has_role CHEBI:51217
is_a: CHEBI:35356

[Term]
id: CHEBI:37716
name: mixed diacylamine
synonym: "mixed diacylamines" EXACT [ChEBI:]
is_a: CHEBI:24782

[Term]
id: CHEBI:48872
name: thionylimide
synonym: "N=S=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNOS/c1-3-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIZNQHDTOZMVBH-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24782

[Term]
id: CHEBI:48257
name: aminosulfinyl group
relationship: is_substituent_group_from CHEBI:48872
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" EXACT [ChEBI:]
xref: KEGG COMPOUND:C00287 "KEGG COMPOUND"
is_a: CHEBI:50860

[Term]
id: CHEBI:38914
name: imidothiocarbamic ester
is_a: CHEBI:35701

[Term]
id: CHEBI:39088
name: sulfite ester
synonym: "sulfite esters" EXACT [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" EXACT [ChEBI:]
synonym: "cyclic sulfite ester" EXACT [ChEBI:]
is_a: CHEBI:39088

[Term]
id: CHEBI:48858
name: dimethyl sulfite
def: "A sulfite ester that has formula C2H6O3S." []
synonym: "(CH3O)2SO" EXACT [NIST Chemistry WebBook:]
synonym: "dimethoxy sulfoxide" EXACT [ChemIDplus:]
synonym: "sulfurous acid, dimethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "methyl sulfite" EXACT [ChemIDplus:]
synonym: "dimethyl sulphite" EXACT [ChemIDplus:]
synonym: "sulphurous acid dimethyl ester" EXACT [NIST Chemistry WebBook:]
synonym: "dimethyl sulfite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dimethylsulfit" EXACT [ChEBI:]
synonym: "dimethyl ester of sulfurous acid" EXACT [NIST Chemistry WebBook:]
synonym: "C2H6O3S" RELATED FORMULA [ChEBI:]
synonym: "COS(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O3S/c1-4-6(3)5-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDUPRNVPXOHWIL-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:616-42-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:616-42-2 "CAS Registry Number"
xref: ChemIDplus:1700256 "Beilstein Registry Number"
xref: Gmelin:239843 "Gmelin Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "2-(p-tert-butylphenoxy)cyclohexyl 2-propynyl sulfite" EXACT [ChemIDplus:]
synonym: "2-(p-t-butylphenoxy)cyclohexyl propargyl sulfite" EXACT [ChemIDplus:]
synonym: "BPPS" EXACT [ChemIDplus:]
synonym: "2-(p-tert-butylphenoxy)cyclohexyl propargyl sulfite" EXACT [ChemIDplus:]
synonym: "C19H26O4S" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZYHMJXZULPZUED-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2312-35-8 "CAS Registry Number"
xref: Beilstein:6934289 "Beilstein Registry Number"
relationship: has_role CHEBI:39301
is_a: CHEBI:39088

[Term]
id: CHEBI:48199
name: sulfamate ester
synonym: "sulfamate esters" EXACT [ChEBI:]
is_a: CHEBI:35701
relationship: has_functional_parent CHEBI:9330

[Term]
id: CHEBI:51307
name: diester
def: "A diester is a compound containing two ester groups." []
synonym: "diesters" EXACT [ChEBI:]
synonym: "diester" EXACT [ChEBI:]
is_a: CHEBI:35701

[Term]
id: CHEBI:26819
name: sulfuric ester
is_a: CHEBI:35701
is_a: CHEBI:37826

[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" EXACT [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:37734
name: phosphoric ester
alt_id: CHEBI:26019
is_a: CHEBI:26079
is_a: CHEBI:35701

[Term]
id: CHEBI:27577
name: phosphoramidate ester
alt_id: CHEBI:8144
alt_id: CHEBI:37718
alt_id: CHEBI:26050
synonym: "phosphoramidate esters" EXACT [ChEBI:]
synonym: "Phosphoamide" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01976 "KEGG COMPOUND"
is_a: CHEBI:17102
is_a: CHEBI:37734

[Term]
id: CHEBI:26043
name: phosphinic ester
is_a: CHEBI:35701

[Term]
id: CHEBI:39407
name: phosphinamidate
synonym: "phosphinamidates" EXACT [ChEBI:]
is_a: CHEBI:26043
is_a: CHEBI:39406

[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:26178
name: polyester
def: "A polymer composed of units connected by carboxylic ester (-O-CO-) linkages." []
synonym: "polyesters" EXACT [ChEBI:]
xref: Beilstein:8192505 "Beilstein Registry Number"
is_a: CHEBI:35701

[Term]
id: CHEBI:53200
name: poly(caprolactone)
def: "A polymer prepared from epsilon-caprolactone." []
synonym: "PCL" EXACT [ChEBI:]
synonym: "poly(epsilon-caprolactone)" EXACT [ChEBI:]
synonym: "poly(capro-lactone)" EXACT [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:53257
name: poly(p-phenylene terephthalate)
def: "A polymer composed of repeating p-phenylene terephthalate groups." []
synonym: "PPT" EXACT [SUBMITTER:]
synonym: "(C14H8O4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178
is_a: CHEBI:33839

[Term]
id: CHEBI:53259
name: poly(ethylene terephthalate)
def: "A polymer composed of repeating ethylene terephthalate units." []
synonym: "polyethyleneterephthalate" EXACT [SUBMITTER:]
synonym: "Ethylene terephthalate polymer" EXACT [ChemIDplus:]
synonym: "Pegoteratum" EXACT INN [ChemIDplus:]
synonym: "poly(oxyethyleneoxyterephthaloyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Terephtahlic acid-ethylene glycol polyester" EXACT [ChemIDplus:]
synonym: "poly(ethylene terephthalate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lavsan" EXACT [ChemIDplus:]
synonym: "Ethylene terephthalate oligomer" EXACT [ChemIDplus:]
synonym: "Poly(ethylene terephthalate) glycol" EXACT [ChemIDplus:]
synonym: "Poly(oxyethyleneoxyterephthaloyl)" EXACT [NIST Chemistry WebBook:]
synonym: "Polyethylene terephthalate" EXACT [ChemIDplus:]
synonym: "Pegoterato" EXACT INN [ChemIDplus:]
synonym: "PETE" EXACT [SUBMITTER:]
synonym: "Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)" EXACT [ChemIDplus:]
synonym: "Poly(ethylene terephthalate)" EXACT [ChemIDplus:]
synonym: "Polyethylene terephthalate film" EXACT [ChemIDplus:]
synonym: "polyethylene terephthalate" EXACT [SUBMITTER:]
synonym: "(C12H14O5)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8611129 "Beilstein Registry Number"
xref: ChemIDplus:25038-59-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:25038-59-9 "CAS Registry Number"
xref: Beilstein:8193603 "Beilstein Registry Number"
xref: Beilstein:9473797 "Beilstein Registry Number"
is_a: CHEBI:33839
is_a: CHEBI:26178

[Term]
id: CHEBI:53354
name: poly(p-dioxanone)
def: "A polymer composed of repeating 2-hydroxyethoxyacetyl units, obtained via ring-opening polymerisation of p-dioxanone." []
synonym: "PPDX" EXACT [SUBMITTER:]
synonym: "PPDO" EXACT [SUBMITTER:]
synonym: "Poly(oxycarbonylmethyleneoxyethylene)" EXACT [ChemIDplus:]
synonym: "poly(1,4-dioxane-2-one)" EXACT [SUBMITTER:]
synonym: "Polydioxanone" EXACT [ChemIDplus:]
synonym: "Poly(oxy(1-oxo-1,2-ethanediyl)oxy-1,2-ethanediyl)" EXACT [ChemIDplus:]
synonym: "(C4H6O3)n" RELATED FORMULA [KEGG DRUG:]
xref: KEGG DRUG:31621-87-1 "CAS Registry Number"
xref: ChemIDplus:31621-87-1 "CAS Registry Number"
xref: Beilstein:9475032 "Beilstein Registry Number"
xref: KEGG DRUG:D05552 "KEGG DRUG"
xref: Beilstein:9755168 "Beilstein Registry Number"
xref: Beilstein:9475023 "Beilstein Registry Number"
is_a: CHEBI:53223
is_a: CHEBI:26178

[Term]
id: CHEBI:53387
name: poly(hydroxyalkanoate)
def: "A polymer composed of repeating hydroxyalkanoyl units." []
synonym: "polyhydroxyalkanoate" EXACT [SUBMITTER:]
synonym: "polyhydroxyalkanoates" EXACT [SUBMITTER:]
synonym: "poly(hydroxyalkanoate)s" EXACT [SUBMITTER:]
synonym: "PHAs" EXACT [SUBMITTER:]
is_a: CHEBI:26178

[Term]
id: CHEBI:53388
name: poly(hydroxybutyrate)
def: "A polymer composed of repeating hydroxybutyryl units." []
synonym: "poly(hydroxybutyrate)s" EXACT [SUBMITTER:]
synonym: "poly(hydroxy butyrate)s" EXACT [SUBMITTER:]
synonym: "PHB" EXACT [SUBMITTER:]
synonym: "polyhydroxy butyrates" EXACT [SUBMITTER:]
synonym: "polyhydroxybutyrates" EXACT [SUBMITTER:]
synonym: "polyhydroxy butyrate" EXACT [SUBMITTER:]
synonym: "PHBs" EXACT [SUBMITTER:]
synonym: "poly(hydroxy butyrate)" EXACT [SUBMITTER:]
synonym: "polyhydroxybutyrate" EXACT [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)" EXACT [SUBMITTER:]
synonym: "P3HB" EXACT [SUBMITTER:]
synonym: "poly-3-hydroxybutyrate" EXACT [SUBMITTER:]
synonym: "poly[oxy(1-methyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-Hydroxybutanoic acid homopolymer" EXACT [ChemIDplus:]
synonym: "poly-3-hydroxy butyrate" EXACT [SUBMITTER:]
synonym: "Poly(3-hydroxybutyrate)" EXACT [ChemIDplus:]
synonym: "Poly-beta-hydroxybutyrate" EXACT [ChemIDplus:]
synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8675352 "Beilstein Registry Number"
xref: Beilstein:8477473 "Beilstein Registry Number"
xref: Beilstein:8196127 "Beilstein Registry Number"
xref: ChemIDplus:26063-00-3 "CAS Registry Number"
is_a: CHEBI:53388

[Term]
id: CHEBI:53390
name: poly(hydroxyvalerate)
def: "A polymer composed of repeating hydroxypentanoyl units." []
synonym: "polyhydroxyvalerates" EXACT [SUBMITTER:]
synonym: "PHV" EXACT [SUBMITTER:]
synonym: "poly(hydroxypentanoate)s" EXACT [SUBMITTER:]
synonym: "PHVs" EXACT [SUBMITTER:]
synonym: "polyhydroxypentanoate" EXACT [SUBMITTER:]
synonym: "polyhydroxyvalerate" EXACT [SUBMITTER:]
synonym: "poly(hydroxyvalerate)s" EXACT [SUBMITTER:]
synonym: "poly(hydroxypentanoate)" EXACT [SUBMITTER:]
synonym: "polyhydroxypentanoates" EXACT [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)" EXACT [SUBMITTER:]
synonym: "poly[oxy(1-ethyl-3-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:83120-66-5 "CAS Registry Number"
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)" EXACT [SUBMITTER:]
synonym: "poly(1-hydroxyvalerate)" EXACT [SUBMITTER:]
synonym: "poly(5-hydroxy valerate)" EXACT [SUBMITTER:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53390

[Term]
id: CHEBI:53403
name: poly(menthide)
def: "A polymer composed of repeating (3R,6S)-6-hydroxy-3,7-dimethyloctanoyl units." []
synonym: "polymenthide" EXACT [SUBMITTER:]
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:53407
name: poly(lactic acid)
def: "A polymer composed of repeating 2-hydroxypropanoyl units." []
synonym: "poly(lactic acid)s" EXACT [SUBMITTER:]
synonym: "Polactide" EXACT [ChemIDplus:]
synonym: "poly[oxy(1-methyl-2-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PLA" EXACT [SUBMITTER:]
synonym: "PLAs" EXACT [SUBMITTER:]
synonym: "PLac" EXACT [ChEBI:]
synonym: "polylactides" EXACT [ChemIDplus:]
synonym: "Polylactic acid" EXACT [ChemIDplus:]
synonym: "polylactide" EXACT [ChemIDplus:]
synonym: "poly(2-hydroxypropanoate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polylactic acids" EXACT [SUBMITTER:]
synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:26100-51-6 "CAS Registry Number"
xref: Beilstein:8897340 "Beilstein Registry Number"
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: "poly((S)-lactic acid)" EXACT [SUBMITTER:]
synonym: "PLLA" EXACT [ChemIDplus:]
synonym: "(2S)-2-Hydroxypropanoic acid homopolymer" EXACT [ChemIDplus:]
synonym: "L-Lactic acid homopolymer" EXACT [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: "poly[(+)-lactic acid]" EXACT [SUBMITTER:]
synonym: "Poly(lactic acid)" EXACT [ChemIDplus:]
synonym: "poly(L-lactic acid)" EXACT [SUBMITTER:]
synonym: "Poly-L-lactic acid" EXACT [ChemIDplus:]
synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10241256 "Beilstein Registry Number"
xref: Beilstein:9117964 "Beilstein Registry Number"
xref: ChemIDplus:26811-96-1 "CAS Registry Number"
xref: Beilstein:8187812 "Beilstein Registry Number"
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]" EXACT [SUBMITTER:]
synonym: "poly[(R)-lactate]" EXACT [ChEBI:]
synonym: "poly[(D)-lactic acid]" EXACT [SUBMITTER:]
synonym: "poly[(-)-lactic acid]" EXACT [SUBMITTER:]
synonym: "PDLA" EXACT [ChEBI:]
synonym: "poly{oxy[(1R)-1-methyl-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(-)-lactate]" EXACT [ChEBI:]
synonym: "poly[(R)-lactide]" EXACT [SUBMITTER:]
synonym: "poly[(2R)-2-hydroxypropanoate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly((R)-lactic acid)" EXACT [SUBMITTER:]
synonym: "poly((R)-lactide)" EXACT [SUBMITTER:]
synonym: "poly[(D)-lactate]" EXACT [ChEBI:]
synonym: "poly[(-)-lactide]" EXACT [SUBMITTER:]
synonym: "(C4H8O3)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9547712 "Beilstein Registry Number"
is_a: CHEBI:53407

[Term]
id: CHEBI:53492
name: poly(glycolic acid)
def: "A polymer composed of repeating hydroxyacetic acid units." []
synonym: "Polyglycolic acid" EXACT INN [KEGG DRUG:]
synonym: "Acidum polyglycolicum" EXACT INN [ChemIDplus:]
synonym: "Poly(p-dioxane-2,5-dione)" EXACT [ChemIDplus:]
synonym: "Poly(oxycarbonylmethylene)" EXACT [ChemIDplus:]
synonym: "poly[oxy(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyglycolic acid" EXACT [SUBMITTER:]
synonym: "Acido poliglicolico" EXACT INN [ChemIDplus:]
synonym: "Acide polyglycolique" EXACT INN [ChemIDplus:]
synonym: "polyglycolide" EXACT [SUBMITTER:]
synonym: "Hydroxyacetic acid homopolymer" EXACT [ChemIDplus:]
synonym: "Glycolic acid polymer" EXACT [ChemIDplus:]
synonym: "(C2H2O2)n" RELATED FORMULA [ChEBI:]
xref: KEGG DRUG:D05557 "KEGG DRUG"
xref: KEGG DRUG:26009-03-0 "CAS Registry Number"
xref: ChemIDplus:26009-03-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:26009-03-0 "CAS Registry Number"
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: "DL-Lactic acid - glycolic acid copolymer" EXACT [ChemIDplus:]
synonym: "Polyglactin 910" EXACT [ChemIDplus:]
synonym: "poly(lactide-co-glycolide)" EXACT [SUBMITTER:]
synonym: "Polyglactin 370" EXACT [ChemIDplus:]
synonym: "poly(DL-lactic-co-glycolic acid)" EXACT [SUBMITTER:]
synonym: "poly(D,L-lactic-co-glycolic acid)" EXACT [SUBMITTER:]
synonym: "Glycolic acid - lactic acid copolymer" EXACT [ChemIDplus:]
synonym: "poly(lactic acid-co-glycolic acid)" EXACT [SUBMITTER:]
synonym: "Glycolic-lactic acid polyester" EXACT [ChemIDplus:]
synonym: "Poly(glycolic acid - lactic acid)" EXACT [ChemIDplus:]
synonym: "(+-)-2-Hydroxypropanoic acid - hydroxyacetic acid copolymer" EXACT [ChemIDplus:]
xref: KEGG DRUG:D06487 "KEGG DRUG"
xref: ChemIDplus:34346-01-5 "CAS Registry Number"
xref: KEGG DRUG:D05556 "KEGG DRUG"
xref: KEGG DRUG:26780-50-7 "CAS Registry Number"
xref: Beilstein:8189208 "Beilstein Registry Number"
xref: ChemIDplus:26780-50-7 "CAS Registry Number"
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)" EXACT [SUBMITTER:]
synonym: "PEF" EXACT [SUBMITTER:]
synonym: "poly(2,5-ethylenefurandicarboxylate)" EXACT [SUBMITTER:]
synonym: "poly(oxycarbonylfuran-2,5-diylcarbonyloxyethane-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(ethylenefurandicarboxylate)" EXACT [SUBMITTER:]
synonym: "(C8H6O5)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:26178

[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

[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" EXACT 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" EXACT [ChemIDplus:]
synonym: "para-hydroxyphenylacetaldoxime" EXACT [ChemIDplus:]
synonym: "(4-hydroxyphenyl)acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-hydroxyphenylacetaldehyde oxime" EXACT [UniProt:]
synonym: "4-Hydroxyphenylacetaldehyde oxime" EXACT [KEGG COMPOUND:]
synonym: "4-Hydroxyphenylacetaldoxime" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cc1ccc(O)cc1)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVXJJNJGTDWFLD-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:23745-82-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05602 "KEGG COMPOUND"
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" EXACT [KEGG COMPOUND:]
synonym: "(E)-4-hydroxyphenylacetaldehyde oxime" EXACT [UniProt:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(Cc1ccc(O)cc1)=N/O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVXJJNJGTDWFLD-RMKNXTFCBX" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04350 "KEGG COMPOUND"
is_a: CHEBI:15665

[Term]
id: CHEBI:15667
name: (Z)-(4-hydroxyphenyl)acetaldehyde oxime
alt_id: CHEBI:11082
alt_id: CHEBI:454
alt_id: CHEBI:18816
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" EXACT [KEGG COMPOUND:]
synonym: "C8H9NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]\\C(Cc1ccc(O)cc1)=N\\O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6-" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVXJJNJGTDWFLD-TWGQIWQCBF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04353 "KEGG COMPOUND"
is_a: CHEBI:15665

[Term]
id: CHEBI:17502
name: 2-methylpropanal oxime
alt_id: CHEBI:1210
alt_id: CHEBI:11625
alt_id: CHEBI:19708
def: "An aldoxime that has formula C4H9NO." []
synonym: "2-methyl-1-propanal oxime" EXACT [ChemIDplus:]
synonym: "isobutylaldoxime" EXACT [NIST Chemistry WebBook:]
synonym: "N-hydroxy-2-methylpropanimine" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-(hydroxyimino)-2-methylpropane" EXACT [ChEBI:]
synonym: "isobutanal oxime" EXACT [NIST Chemistry WebBook:]
synonym: "Isobutyraldehyde oxime" EXACT [KEGG COMPOUND:]
synonym: "2-Methylpropanal oxime" EXACT [KEGG COMPOUND:]
synonym: "C4H9NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(=NO)C(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYJPAKDNFZLSMV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209325 "Beilstein Registry Number"
xref: Gmelin:217530 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:151-00-8 "CAS Registry Number"
xref: KEGG COMPOUND:C03219 "KEGG COMPOUND"
xref: KEGG COMPOUND:151-00-8 "CAS Registry Number"
xref: ChemIDplus:151-00-8 "CAS Registry Number"
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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWDHKWDASNPZLC-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03982 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:17502

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWDHKWDASNPZLC-GQCTYLIABQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:8477792 "Beilstein Registry Number"
is_a: CHEBI:16616

[Term]
id: CHEBI:28305
name: 2-Oxoacid oxime
alt_id: CHEBI:19735
alt_id: CHEBI:1246
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" EXACT [IUPAC:]
synonym: "ethylidenehydroxylamine" EXACT [ChemIDplus:]
synonym: "acetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetaldoxime" EXACT [KEGG COMPOUND:]
synonym: "Aldoxime" EXACT [KEGG COMPOUND:]
synonym: "Acetaldehyde oxime" EXACT [KEGG COMPOUND:]
synonym: "C2H5NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(C)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZENGILVLUJGJX-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1209252 "Beilstein Registry Number"
xref: Gmelin:217292 "Gmelin Registry Number"
xref: KEGG COMPOUND:C02658 "KEGG COMPOUND"
xref: KEGG COMPOUND:107-29-9 "CAS Registry Number"
xref: ChemIDplus:107-29-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N/O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZENGILVLUJGJX-NSCUHMNNBP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209253 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "[H]\\C(C)=N\\O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2-" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZENGILVLUJGJX-IHWYPQMZBM" EXACT InChIKey [ChEBI:]
xref: Beilstein:1900515 "Beilstein Registry Number"
xref: Gmelin:1826869 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(indol-3-yl)acetaldehyde oxime" EXACT [UniProt:]
synonym: "1H-indol-3-ylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "Indole-3-acetaldoxime" EXACT [KEGG COMPOUND:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]C(Cc1c[nH]c2ccccc12)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLIGRGHTISHYNH-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1528281 "Beilstein Registry Number"
xref: KEGG COMPOUND:C05836 "KEGG COMPOUND"
xref: ChemIDplus:2776-06-9 "CAS Registry Number"
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" EXACT [KEGG COMPOUND:]
synonym: "3-Indoleacetaldoxime" EXACT [KEGG COMPOUND:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O\\N=C\\Cc1c[nH]c2ccccc12" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLIGRGHTISHYNH-WUXMJOGZBF" EXACT InChIKey [ChEBI:]
xref: Beilstein:4989545 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02937 "KEGG COMPOUND"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLIGRGHTISHYNH-SDQBBNPIBJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:7462913 "Beilstein Registry Number"
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: "Oximino oxamyl" EXACT [ChemIDplus:]
synonym: "2-(Hydroxyimino)-N,N-dimethyl-2-(methylmercapto)acetamide" EXACT [ChemIDplus:]
synonym: "Oxamyl oxime" EXACT [ChemIDplus:]
synonym: "methyl 2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-(dimethylamino)-N-hydroxy-2-oxo-ethanimidothioic acid methyl ester" EXACT [ChemIDplus:]
synonym: "C5H10N2O2S" RELATED FORMULA [ChEBI:]
synonym: "CSC(=NO)C(=O)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10N2O2S/c1-7(2)5(8)4(6-9)10-3/h9H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KIDWGGCIROEJJW-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:30558-43-1 "CAS Registry Number"
xref: Beilstein:1929813 "Beilstein Registry Number"
is_a: CHEBI:22307

[Term]
id: CHEBI:47791
name: phenylacetaldoxime
def: "An aldoxime that has formula C8H9NO." []
synonym: "Phenylacetaldoxime" EXACT [ChemIDplus:]
synonym: "phenylethanal oxime" EXACT [IUPAC:]
synonym: "benzeneacetaldehyde, oxime" EXACT [ChemIDplus:]
synonym: "phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(Cc1ccccc1)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXISHLWVCSLKOJ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7028-48-0 "CAS Registry Number"
xref: ChemIDplus:2040645 "Beilstein Registry Number"
is_a: CHEBI:22307

[Term]
id: CHEBI:50723
name: (Z)-phenylacetaldoxime
alt_id: CHEBI:47792
alt_id: CHEBI:22139
def: "A phenylacetaldoxime that has formula C8H9NO." []
synonym: "Z-phenylacetaldoxime" EXACT [UM-BBD:]
synonym: "(1Z)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(1Z)-phenylethanal oxime" EXACT [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C/Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7-" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXISHLWVCSLKOJ-CLFYSBASBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:2040646 "Beilstein Registry Number"
xref: UM-BBD:c0646 "UM-BBD compID"
is_a: CHEBI:47791

[Term]
id: CHEBI:47793
name: (E)-phenylacetaldoxime
def: "A phenylacetaldoxime that has formula C8H9NO." []
synonym: "(1E)-phenylethanal oxime" EXACT [IUPAC:]
synonym: "(1E)-phenylacetaldehyde oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "O\\N=C\\Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXISHLWVCSLKOJ-VQHVLOKHBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:2612538 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NOS/c1-9-6-4-2-3-5-7-8/h5,8H,2-4,6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KNFFJJFEYQLINT-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:1925771 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H15NOS/c1-10-7-5-3-2-4-6-8-9/h6,9H,2-5,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKKDZUZMZMLOGY-UHFFFAOYAO" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLTRNSKZFVUNLQ-UHFFFAOYAV" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H19NOS/c1-12-9-7-5-3-2-4-6-8-10-11/h8,11H,2-7,9H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKNUDVRSFJJTNT-UHFFFAOYAW" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H21NOS/c1-13-10-8-6-4-2-3-5-7-9-11-12/h9,12H,2-8,10H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AOYJXBVIPWAMOG-UHFFFAOYAM" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNYWTMVKWUGHCB-UHFFFAOYAN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NOS/c1-7-4-2-3-5-6/h3,6H,2,4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVONYXQHMDPJKE-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Beilstein:8477870 "Beilstein Registry Number"
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: "2-(methylthio)acetaldehyde oxime" EXACT [ChemIDplus:]
synonym: "(methylthio)acetaldehyde oxime" EXACT [ChemIDplus:]
synonym: "(methylsulfanyl)ethanal oxime" EXACT [IUPAC:]
synonym: "C3H7NOS" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CSC)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NOS/c1-6-3-2-4-5/h2,5H,3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGVHWUQIIQHFCW-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:2233282 "Beilstein Registry Number"
xref: ChemIDplus:10533-67-2 "CAS Registry Number"
is_a: CHEBI:22307

[Term]
id: CHEBI:59012
name: butyraldoxime
def: "An aldoxime derived from n-butanal." []
synonym: "Butyraldehyde oxime" EXACT [ChemIDplus:]
synonym: "n-Butyraldehyde oxime" EXACT [ChemIDplus:]
synonym: "butanal oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-CH3(CH2)2CH=NOH" EXACT [NIST Chemistry WebBook:]
synonym: "n-Butyraldoxime" EXACT [ChEBI:]
synonym: "Butanal oxime" EXACT [ChemIDplus:]
synonym: "(1E)-Butanal oxime" EXACT [NIST Chemistry WebBook:]
synonym: "C4H9NO" RELATED FORMULA [ChEBI:]
synonym: "[H]C(CCC)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO/c1-2-3-4-5-6/h4,6H,2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KGGVGTQEGGOZRN-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:110-69-0 "CAS Registry Number"
xref: Beilstein:1697899 "Beilstein Registry Number"
xref: Gmelin:217494 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:110-69-0 "CAS Registry Number"
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:2400
alt_id: CHEBI:22183
def: "A ketoxime that has formula C3H7NO." []
synonym: "propan-2-one oxime" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetone oxime" EXACT [KEGG COMPOUND:]
synonym: "Acetoxime" EXACT [KEGG COMPOUND:]
synonym: "C3H7NO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXAJQJMDEXJWFB-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:127-06-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01995 "KEGG COMPOUND"
is_a: CHEBI:24983

[Term]
id: CHEBI:15730
name: pyruvate oxime
alt_id: CHEBI:14988
alt_id: CHEBI:8686
alt_id: CHEBI:26464
def: "A ketoxime that has formula C3H5NO3." []
synonym: "2-(hydroxyimino)propanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "pyruvic oxime" EXACT [ChemIDplus:]
synonym: "2-oximinopropanoic acid" EXACT [ChemIDplus:]
synonym: "pyruvatoxime" EXACT [ChemIDplus:]
synonym: "Pyruvate oxime" EXACT [KEGG COMPOUND:]
synonym: "C3H5NO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(=NO)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MVGBKLTYYAYYGY-JSWHHWTPCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2211-14-5 "CAS Registry Number"
xref: Gmelin:217667 "Gmelin Registry Number"
xref: Beilstein:1747144 "Beilstein Registry Number"
xref: KEGG COMPOUND:C02193 "KEGG COMPOUND"
is_a: CHEBI:24983


[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" EXACT [ChemIDplus:]
synonym: "C5H11NOS" RELATED FORMULA [ChemIDplus:]
synonym: "CSC(C)C(C)=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NOS/c1-4(6-7)5(2)8-3/h5,7H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDQAHRJGGIAFLZ-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:34681-09-9 "CAS Registry Number"
xref: Beilstein:2203785 "Beilstein Registry Number"
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[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:50860

[Term]
id: CHEBI:28887
name: dimethyl ether
alt_id: CHEBI:291623
alt_id: CHEBI:6844
alt_id: CHEBI:23799
def: "An ether that has formula C2H6O." []
synonym: "dimethyl oxide" EXACT [ChemIDplus:]
synonym: "(CH3)2O" EXACT [NIST Chemistry WebBook:]
synonym: "oxybismethane" EXACT [ChemIDplus:]
synonym: "methoxymethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "methyl ether" EXACT [ChemIDplus:]
synonym: "CH3-O-CH3" EXACT [IUPAC:]
synonym: "Methoxymethane" EXACT [KEGG COMPOUND:]
synonym: "Dimethyl ether" EXACT [KEGG COMPOUND:]
synonym: "C2H6O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O/c1-3-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCGLNKUTAGEVQW-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:115-10-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:115-10-6 "CAS Registry Number"
xref: KEGG COMPOUND:C11144 "KEGG COMPOUND"
xref: KEGG COMPOUND:115-10-6 "CAS Registry Number"
xref: UM-BBD:c0147 "UM-BBD compID"
is_a: CHEBI:25698

[Term]
id: CHEBI:46973
name: oxybis(methylene) group
synonym: "oxybis(methylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CH2-O-CH2-" EXACT [IUPAC:]
synonym: "C2H4O" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:28887
is_a: CHEBI:24433

[Term]
id: CHEBI:35702
name: diethyl ether
alt_id: CHEBI:117033
alt_id: CHEBI:31565
alt_id: CHEBI:23991
def: "An ether that has formula C4H10O." []
synonym: "Diethylaether" EXACT [ChEBI:]
synonym: "Aether" EXACT [ChEBI:]
synonym: "aether pro narcosi" EXACT [ChEBI:]
synonym: "Pronarcol" EXACT [NIST Chemistry WebBook:]
synonym: "Anesthetic ether" EXACT [KEGG COMPOUND:]
synonym: "Diethyl ether" EXACT [KEGG COMPOUND:]
synonym: "Ether" EXACT [KEGG COMPOUND:]
synonym: "1,1'-oxybisethane" EXACT [ChemIDplus:]
synonym: "diethyl oxide" EXACT [ChemIDplus:]
synonym: "ethoxyethane" EXACT [ChemIDplus:]
synonym: "3-oxapentane" EXACT [ChemIDplus:]
synonym: "ethyl ether" EXACT [ChemIDplus:]
synonym: "1,1'-oxydiethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "aether" EXACT [NIST Chemistry WebBook:]
synonym: "ethyl oxide" EXACT [ChemIDplus:]
synonym: "C4H10O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTZKZFJDLAIYFH-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:60-29-7 "CAS Registry Number"
xref: Gmelin:25444 "Gmelin Registry Number"
xref: Beilstein:1696894 "Beilstein Registry Number"
xref: KEGG COMPOUND:C13240 "KEGG COMPOUND"
xref: KEGG COMPOUND:60-29-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:60-29-7 "CAS Registry Number"
relationship: has_role CHEBI:38870
relationship: has_role CHEBI:48355
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" EXACT [ChEBI:]
synonym: "O-alkylglycerol" EXACT [ChEBI:]
synonym: "O-alkylglycerols" EXACT [ChEBI:]
is_a: CHEBI:24353

[Term]
id: CHEBI:34117
name: batilol
def: "An alkylglycerol that has formula C21H44O3." []
synonym: "Batyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "batilol" RELATED INN [ChemIDplus:]
synonym: "3-(octadecyloxy)propane-1,2-diol" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycerol octadecyl ether" EXACT [KEGG COMPOUND:]
synonym: "batilolum" EXACT INN [ChemIDplus:]
synonym: "Stearyl monoglyceride" EXACT [ChemIDplus:]
synonym: "C18:0 Glyceryl 1-ethe" EXACT [ChemIDplus:]
synonym: "Glycerine 1-monostearyl ether" EXACT [ChemIDplus:]
synonym: "1-O-Octadecylglycerol" EXACT [KEGG COMPOUND:]
synonym: "Monooctadecyl ether of glycerol" EXACT [ChemIDplus:]
synonym: "C21H44O3" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCCOCC(O)CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGBUMNBNEWYMNJ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:544-62-7 "CAS Registry Number"
xref: ChemIDplus:544-62-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13858 "KEGG COMPOUND"
xref: Beilstein:1725677 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "t-Butyl methyl ether" EXACT [ChemIDplus:]
synonym: "Methyl t-butyl ether" EXACT [ChemIDplus:]
synonym: "2-Methoxy-2-methylpropane" EXACT [ChemIDplus:]
synonym: "tert-C4H9OCH3" EXACT [NIST Chemistry WebBook:]
synonym: "tert-butyl methyl ether" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl 1,1-dimethylethyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "Methyl tertiary-butyl ether" EXACT [ChemIDplus:]
synonym: "2-Methyl-2-methoxypropane" EXACT [ChemIDplus:]
synonym: "Methyl tert-butyl ether" EXACT [KEGG COMPOUND:]
synonym: "tert-Butyl methyl ether" EXACT [KEGG COMPOUND:]
synonym: "C5H12O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "COC(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BZLVMXJERCGZMT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1730942 "Beilstein Registry Number"
xref: ChemIDplus:1634-04-4 "CAS Registry Number"
xref: Gmelin:773738 "Gmelin Registry Number"
xref: CiteXplore:9472332 "PubMed citation"
xref: KEGG COMPOUND:C11344 "KEGG COMPOUND"
relationship: has_role CHEBI:48355
is_a: CHEBI:25698

[Term]
id: CHEBI:35618
name: aromatic ether
is_a: CHEBI:25698

[Term]
id: CHEBI:35616
name: trans-anethole
alt_id: CHEBI:584092
alt_id: CHEBI:594632
alt_id: CHEBI:545005
alt_id: CHEBI:584608
alt_id: CHEBI:545000
def: "An aromatic ether that has formula C10H12O." []
synonym: "(E)-1-(4-Methoxyphenyl)propene" EXACT [ChemIDplus:]
synonym: "(E)-1-Methoxy-4-(1-propenyl)benzene" EXACT [ChemIDplus:]
synonym: "trans-p-Methoxy-beta-methylstyrene" EXACT [ChemIDplus:]
synonym: "(E)-Anethole" EXACT [ChemIDplus:]
synonym: "trans-4-(1-Propenyl)anisole" EXACT [ChemIDplus:]
synonym: "1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(E)-p-Propenylanisole" EXACT [ChemIDplus:]
synonym: "Anethole" EXACT [ChemIDplus:]
synonym: "C10H12O" RELATED FORMULA [ChemIDplus:]
synonym: "COc1ccc(cc1)\\C=C\\C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+" EXACT InChI [ChEBI:]
synonym: "InChIKey=RUVINXPYWBROJD-ONEGZZNKBR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4180-23-8 "CAS Registry Number"
xref: Beilstein:636190 "Beilstein Registry Number"
relationship: has_role CHEBI:35617
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=FIPTYOFKSOWKTF-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Beilstein:2123610 "Beilstein Registry Number"
xref: Gmelin:918223 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35618

[Term]
id: CHEBI:51681
name: dimethoxybenzene
def: "Compounds containing a benzene skeleton substituted with two methoxy groups." []
synonym: "dimethoxybenzenes" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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+" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLOQMOYWWWKULV-VQHVLOKHBH" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12263 "KEGG COMPOUND"
is_a: CHEBI:51681

[Term]
id: CHEBI:59114
name: veratrole
def: "ortho-Dimethoxylated benzene." []
synonym: "2-Methoxyanisole" EXACT [ChemIDplus:]
synonym: "Catechol dimethyl ether" EXACT [ChemIDplus:]
synonym: "o-Dimethoxybenzene" EXACT [ChEBI:]
synonym: "2-Dimethoxybenzol" EXACT [ChemIDplus:]
synonym: "O,O-Dimethyl catechol" EXACT [ChemIDplus:]
synonym: "Pyrocatechol dimethyl ether" EXACT [ChemIDplus:]
synonym: "Methyl guaiacol" EXACT [NIST Chemistry WebBook:]
synonym: "1,2-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H10O2" RELATED FORMULA [ChEBI:]
synonym: "COc1ccccc1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABDKAPXRBAPSQN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:91-16-7 "CAS Registry Number"
xref: CiteXplore:3742608 "PubMed citation"
xref: NIST Chemistry WebBook:91-16-7 "CAS Registry Number"
is_a: CHEBI:51681

[Term]
id: CHEBI:59113
name: 3-heptadecylveratrole
def: "Veratrole substituted at position 3 with a heptadecyl group." []
synonym: "HDV" EXACT [ChEBI:]
synonym: "3-n-heptadecylveratrole" EXACT [ChEBI:]
synonym: "1-heptadecyl-2,3-dimethoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C25H44O2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCCCCCCCCCCCc1cccc(OC)c1OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKIPZQOCJIZIPE-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3391554 "Beilstein Registry Number"
is_a: CHEBI:51681
relationship: has_functional_parent CHEBI:59114

[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" EXACT [ChemIDplus:]
synonym: "phloroglucinol trimethyl ether" EXACT [ChemIDplus:]
synonym: "1,3,5-trimethoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C9H12O3" RELATED FORMULA [ChEBI:]
synonym: "COc1cc(OC)cc(OC)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKUDPHPHKOZXCD-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:621-23-8 "CAS Registry Number"
xref: KEGG DRUG:D01792 "KEGG DRUG"
xref: Beilstein:1307993 "Beilstein Registry Number"
xref: ChemIDplus:621-23-8 "CAS Registry Number"
xref: KEGG DRUG:621-23-8 "CAS Registry Number"
is_a: CHEBI:51683

[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" EXACT [ChEBI:]
synonym: "oxime O-ether" EXACT [IUPAC:]
synonym: "oxime O-ethers" RELATED [ChEBI:]
synonym: "[*]O\\N=C(/[*])[*]" EXACT 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" EXACT [ChEBI:]
synonym: "phenyl ethanimidoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H9NO" RELATED FORMULA [ChEBI:]
synonym: "CC(=N)Oc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQAOAEZHNFTLFF-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3234652 "Beilstein Registry Number"
is_a: CHEBI:36816

[Term]
id: CHEBI:39258
name: diphenyl ether
alt_id: CHEBI:155992
def: "An ether that has formula C12H10O." []
synonym: "1,1'-oxydibenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diphenyloxid" EXACT [ChEBI:]
synonym: "Diphenylether" EXACT [ChEBI:]
synonym: "oxybisbenzene" EXACT [ChemIDplus:]
synonym: "phenoxybenzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,1'-oxybis(benzene)" EXACT [ChemIDplus:]
synonym: "phenyl ether" EXACT [ChemIDplus:]
synonym: "diphenyl oxide" EXACT [ChemIDplus:]
synonym: "1,1'-oxybisbenzene" EXACT [NIST Chemistry WebBook:]
synonym: "diphenyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "Diphenylaether" EXACT [ChEBI:]
synonym: "C12H10O" RELATED FORMULA [ChEBI:]
synonym: "O(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USIUVYZYUHIAEV-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:101-84-8 "CAS Registry Number"
xref: Gmelin:165477 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:101-84-8 "CAS Registry Number"
xref: ChemIDplus:1364620 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "3,6,9,12,15,18-hexaoxaicosane" EXACT IUPAC_NAME [IUPAC:]
synonym: "3,6,9,12,15,18-HEXAOXAICOSANE" EXACT [MSDchem:]
synonym: "C14H30O6" RELATED FORMULA [ChEBI:]
synonym: "CCOCCOCCOCCOCCOCCOCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXFAFGFZFQHRLB-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Beilstein:1910162 "Beilstein Registry Number"
xref: ChemIDplus:23601-39-0 "CAS Registry Number"
xref: MSDchem:16P "MSDchem"
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 IUPAC_NAME [IUPAC:]
synonym: "bis(2-(2-ethoxyethoxy)ethyl) ether" EXACT [ChemIDplus:]
synonym: "3,6,9,12,15-PENTAOXAHEPTADECANE" EXACT [MSDchem:]
synonym: "C12H26O5" RELATED FORMULA [ChEBI:]
synonym: "CCOCCOCCOCCOCCOCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYDWALOBQJFOMS-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: MSDchem:P3G "MSDchem"
xref: Gmelin:1049989 "Gmelin Registry Number"
xref: ChemIDplus:1767873 "Beilstein Registry Number"
xref: ChemIDplus:4353-28-0 "CAS Registry Number"
is_a: CHEBI:46774

[Term]
id: CHEBI:44842
name: triglyme
def: "A polyether that has formula C8H18O4." []
synonym: "1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE" EXACT [MSDchem:]
synonym: "2,5,8,11-tetraoxadodecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glyme 4" EXACT [ChemIDplus:]
synonym: "1,2-bis(2-methoxyethoxy)ethane" EXACT [ChemIDplus:]
synonym: "dimethyl ether of triethylene glycol" EXACT [NIST Chemistry WebBook:]
synonym: "1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane" EXACT [IUPAC:]
synonym: "Triglyme" EXACT [ChemIDplus:]
synonym: "C8H18O4" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFNKIDBQEZZDLK-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:112-49-2 "CAS Registry Number"
xref: ChemIDplus:112-49-2 "CAS Registry Number"
xref: MSDchem:PG5 "MSDchem"
xref: ChemIDplus:1700630 "Beilstein Registry Number"
xref: Gmelin:675792 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE" EXACT [MSDchem:]
synonym: "C12H26O6" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOCCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMDPGPKXQDIQQG-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:1908876 "Beilstein Registry Number"
xref: MSDchem:PG6 "MSDchem"
xref: ChemIDplus:1191-87-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:1191-87-3 "CAS Registry Number"
xref: Gmelin:336126 "Gmelin Registry Number"
is_a: CHEBI:46774

[Term]
id: CHEBI:46784
name: diglyme
def: "A polyether that has formula C6H14O3." []
synonym: "1-methoxy-2-(2-methoxyethoxy)ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Diglyme" EXACT [ChemIDplus:]
synonym: "diethylene glycol dimethyl ether" EXACT [ChemIDplus:]
synonym: "bis(2-methoxyethyl) ether" EXACT [ChemIDplus:]
synonym: "di(2-methoxyethyl) ether" EXACT [NIST Chemistry WebBook:]
synonym: "2,2'-oxybis(1-methoxyethane)" EXACT [ChEBI:]
synonym: "2,2'-oxybis[1-(methyloxy)ethane]" EXACT [ChEBI:]
synonym: "CH3-O-CH2-CH2-O-CH2-CH2-O-CH3" EXACT [IUPAC:]
synonym: "2,5,8-trioxanonane" EXACT [NIST Chemistry WebBook:]
synonym: "C6H14O3" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBZXBUIDTXKZTM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:111-96-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:111-96-6 "CAS Registry Number"
xref: ChemIDplus:1736101 "Beilstein Registry Number"
xref: Gmelin:26843 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "dimethoxytetraethylene glycol" EXACT [ChemIDplus:]
synonym: "tetraethylene glycol dimethyl ether" EXACT [ChemIDplus:]
synonym: "2,5,8,11,14-pentaoxapentadecane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3O[CH2CH2O]4CH3" EXACT [NIST Chemistry WebBook:]
synonym: "Glyme 5" EXACT [ChemIDplus:]
synonym: "C10H22O5" RELATED FORMULA [ChEBI:]
synonym: "COCCOCCOCCOCCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZUHZGEOKBKGPSW-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:143-24-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:143-24-8 "CAS Registry Number"
xref: ChemIDplus:1760005 "Beilstein Registry Number"
xref: Gmelin:103293 "Gmelin Registry Number"
is_a: CHEBI:46774

[Term]
id: CHEBI:46786
name: diether
def: "Organic compounds having two ether functional groups." []
synonym: "diether" EXACT [ChEBI:]
synonym: "diethers" EXACT [ChEBI:]
is_a: CHEBI:25698

[Term]
id: CHEBI:42263
name: 1,2-dimethoxyethane
def: "A diether that has formula C4H10O2." []
synonym: "dme" EXACT [IUPAC:]
synonym: "Dimethyl Cellosolve" EXACT [ChemIDplus:]
synonym: "1,2-Dimethoxyethan" EXACT [ChEBI:]
synonym: "1,2-dimethoxyethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3OCH2CH2OCH3" EXACT [NIST Chemistry WebBook:]
synonym: "monoglyme" EXACT [NIST Chemistry WebBook:]
synonym: "DME" EXACT [NIST Chemistry WebBook:]
synonym: "Ethylenglycoldimethylether" EXACT [ChEBI:]
synonym: "ethylene glycol dimethyl ether" EXACT [NIST Chemistry WebBook:]
synonym: "2,5-dioxahexane" EXACT [ChemIDplus:]
synonym: "Egdme" EXACT [ChemIDplus:]
synonym: "Ethylenglykoldimethylether" EXACT [ChEBI:]
synonym: "1,2-DIMETHOXYETHANE" EXACT [MSDchem:]
synonym: "alpha,beta-dimethoxyethane" EXACT [NIST Chemistry WebBook:]
synonym: "glyme" EXACT [ChemIDplus:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "COCCOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTHFKEDIFFGKHM-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1801 "Gmelin Registry Number"
xref: ChemIDplus:110-71-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:110-71-4 "CAS Registry Number"
xref: MSDchem:DXE "MSDchem"
xref: ChemIDplus:1209237 "Beilstein Registry Number"
is_a: CHEBI:46786
relationship: has_role CHEBI:48355

[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" EXACT [ChEBI:]
synonym: "[*]\\C([*])=C(\\[*])O[*]" EXACT 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" EXACT [ChEBI:]
synonym: "[*][Si]([*])([*])O\\C([*])=C(/[*])[*]" EXACT 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" EXACT [ChEBI:]
synonym: "[*][Si]([*])([*])O[*]" EXACT 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" EXACT [ChEBI:]
synonym: "imino ether" EXACT [ChEBI:]
synonym: "[*]O\\C([*])=N\\[*]" EXACT 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" EXACT [ChEBI:]
synonym: "[*]O\\C(S([*])(=O)=O)=N/[*]" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3S/c1-13(10,11)8(9)12-7-5-3-2-4-6-7/h2-6,9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZZRZVZUZXLYKU-UHFFFAOYAX" EXACT 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" EXACT [ChEBI:]
synonym: "[*]S(=O)(=O)\\N=C(\\[*])O[*]" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H9NO3S/c1-13(10,11)9-7-12-8-5-3-2-4-6-8/h2-7H,1H3/b9-7+" EXACT InChI [ChEBI:]
synonym: "InChIKey=BNTUIBWFGLKYBD-VQHVLOKHBV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:53192

[Term]
id: CHEBI:53223
name: poly(ether)
def: "A polymer composed of units connected by ether (-O-) linkages." []
synonym: "polyether" RELATED [ChEBI:]
synonym: "poly(ether)s" EXACT [SUBMITTER:]
synonym: "polyethers" EXACT [ChEBI:]
is_a: CHEBI:33839
is_a: CHEBI:25698

[Term]
id: CHEBI:53252
name: poly(vinyl methyl ether)
def: "A polymer composed of repeating methoxyethyl groups." []
synonym: "polyvinylmethylether" EXACT [SUBMITTER:]
synonym: "Methyl vinyl ether polymer" EXACT [ChemIDplus:]
synonym: "Poly(vinyl methyl ether)" EXACT [ChemIDplus:]
synonym: "poly(vinylmethylether)" EXACT [SUBMITTER:]
synonym: "PVME" EXACT [SUBMITTER:]
synonym: "Methyl vinyl ether homopolymer" EXACT [ChemIDplus:]
synonym: "Poly(methyl vinyl ether)" EXACT [ChemIDplus:]
synonym: "poly(1-methoxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinyl methyl ether polymer" EXACT [ChemIDplus:]
synonym: "Polyvinyl methyl ether" EXACT [ChemIDplus:]
synonym: "(C3H6O)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8676485 "Beilstein Registry Number"
xref: ChemIDplus:9003-09-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:9003-09-2 "CAS Registry Number"
xref: Beilstein:9546986 "Beilstein Registry Number"
is_a: CHEBI:53242
is_a: CHEBI:53223

[Term]
id: CHEBI:53370
name: poly[4-(4-benzoylphenoxy)phenol]
def: "A polymer composed of 4-(4-benzoylphenoxy)phenol units." []
synonym: "poly(ether ether ketone)" EXACT [SUBMITTER:]
synonym: "PEEK" EXACT [SUBMITTER:]
synonym: "poly ether ether ketone" EXACT [SUBMITTER:]
synonym: "poly(oxy-1,4-phenylenemethylene-1,4-phenylenecarbonyl-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyether ether ketone" EXACT [SUBMITTER:]
synonym: "(C21H18O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223

[Term]
id: CHEBI:53372
name: poly(galactose)
def: "A polymer composed of repeating 1,6-linked hexane-1,2,3,4,5,6-hexol units." []
synonym: "polygalactose" EXACT [SUBMITTER:]
synonym: "(C6H12O6)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10333888 "Beilstein Registry Number"
xref: Beilstein:10333889 "Beilstein Registry Number"
is_a: CHEBI:53223
is_a: CHEBI:37997

[Term]
id: CHEBI:53380
name: polyglycidol
def: "A polymer composed of repeating propane-1,2-diol units." []
synonym: "PGLD" EXACT [SUBMITTER:]
synonym: "Oxiranemethanol homopolymer" EXACT [ChemIDplus:]
synonym: "poly{[1-(hydroxymethyl)ethylene]oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(glycidol)" EXACT [SUBMITTER:]
synonym: "Polyglycidol" EXACT [ChemIDplus:]
synonym: "(C3H6O2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25722-70-7 "CAS Registry Number"
is_a: CHEBI:53223

[Term]
id: CHEBI:53543
name: poly(p-dioxane)
def: "A polymer composed of repeating 2-ethoxyethanol units." []
synonym: "poly(1,4-dioxane)" EXACT [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:53544
name: poly[5-(4-benzoylphenoxy)-2-hydroxybenzenesulfonic acid]
def: "A polymer 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" EXACT [SUBMITTER:]
synonym: "SPEEK" EXACT [SUBMITTER:]
synonym: "(C19H12O6S)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53223

[Term]
id: CHEBI:53536
name: poly(alkylene oxide)
def: "A polymer composed of repeating oxyalkylene units." []
synonym: "polyalkylene oxide" EXACT [SUBMITTER:]
synonym: "polyalkylene oxides" EXACT [SUBMITTER:]
synonym: "poly(alkylene oxide)s" EXACT [SUBMITTER:]
is_a: CHEBI:53223

[Term]
id: CHEBI:53450
name: poly(butylene oxide)
def: "A polymer composed of repeating oxybutylene units." []
synonym: "PBO" EXACT [SUBMITTER:]
synonym: "Poly(tetramethylene oxide)" EXACT [ChemIDplus:]
synonym: "Poly(tetramethylene glycol)" EXACT [ChemIDplus:]
synonym: "Polytetramethylene glycol" EXACT [ChemIDplus:]
synonym: "Poly(oxy-1,4-butylene) glycol" EXACT [ChemIDplus:]
synonym: "Poly(oxybutylene) glycol" EXACT [ChemIDplus:]
synonym: "Poly(tetramethylene ether)" EXACT [ChemIDplus:]
synonym: "polytetrahydrofuran" EXACT [NIST Chemistry WebBook:]
synonym: "alpha-hydro-omega-hydroxypoly(butane-1,4-diyloxy)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Poly(oxytetramethylene)" EXACT [ChemIDplus:]
synonym: "Polybutylene glycol" EXACT [ChemIDplus:]
synonym: "(C4H8O)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10786111 "Beilstein Registry Number"
xref: ChemIDplus:25190-06-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:25190-06-1 "CAS Registry Number"
xref: Beilstein:9321184 "Beilstein Registry Number"
is_a: CHEBI:53536

[Term]
id: CHEBI:53421
name: poly(oxymethylene)
def: "A polymer composed of repeating methyleneoxy units." []
synonym: "polyoxymethylene" EXACT [SUBMITTER:]
synonym: "poly(oxymethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Formaldehyde polymer" EXACT [ChemIDplus:]
synonym: "Poly-s-trioxane" EXACT [ChemIDplus:]
synonym: "poly(oxymethylene)s" EXACT [SUBMITTER:]
synonym: "Polyformaldehyde" RELATED [ChemIDplus:]
synonym: "Polytrioxane" EXACT [ChemIDplus:]
synonym: "polyoxymethylenes" EXACT [SUBMITTER:]
synonym: "(CH2O)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:1209228 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9002-81-7 "CAS Registry Number"
xref: ChemIDplus:9002-81-7 "CAS Registry Number"
is_a: CHEBI:53536

[Term]
id: CHEBI:31962
name: paraformaldehyde
def: "A polymer composed of repeating methyleneoxy units arising from polymerisation of formaldehyde." []
synonym: "polyformaldehyde" EXACT IUPAC_NAME [IUPAC:]
synonym: "Paraform" EXACT [ChemIDplus:]
synonym: "Polyoxymethylene" EXACT [ChemIDplus:]
synonym: "Polyoxymethylene glycol" EXACT [ChemIDplus:]
synonym: "Paraformic aldehyde" EXACT [ChemIDplus:]
synonym: "Polyformaldehyde" RELATED [ChemIDplus:]
synonym: "Paraformaldehyde" EXACT [KEGG COMPOUND:]
synonym: "(CH2O)n" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:30525-89-4 "CAS Registry Number"
xref: KEGG DRUG:30525-89-4 "CAS Registry Number"
xref: KEGG DRUG:D01494 "KEGG DRUG"
xref: ChemIDplus:30525-89-4 "CAS Registry Number"
xref: Beilstein:102769 "Beilstein Registry Number"
xref: KEGG COMPOUND:C12942 "KEGG COMPOUND"
is_a: CHEBI:53421
relationship: has_role CHEBI:50913
relationship: has_role CHEBI:33286
relationship: has_role CHEBI:24127

[Term]
id: CHEBI:53630
name: poly(phenylene oxide)
def: "A polymer composed of repeating substituted or un-substituted phenyleneoxy units." []
synonym: "poly(phenylene glycol)" EXACT [SUBMITTER:]
synonym: "poly(phenylene glycol)s" EXACT [SUBMITTER:]
synonym: "poly(oxy phenylene)s" EXACT [SUBMITTER:]
synonym: "poly(phenylene oxide)s" EXACT [SUBMITTER:]
synonym: "poly(oxy phenylene)" EXACT [SUBMITTER:]
synonym: "poly(oxyphenylene)s" EXACT [SUBMITTER:]
synonym: "poly(oxyphenylene)" EXACT [SUBMITTER:]
is_a: CHEBI:53536

[Term]
id: CHEBI:53631
name: poly(1,4-phenylene oxide)
def: "A polymer composed of repeating 1,4-oxyphenylene units." []
synonym: "poly(1,4-phenyleneoxide)" EXACT [SUBMITTER:]
synonym: "poly(oxy-1,4-phenylene)" RELATED [SUBMITTER:]
synonym: "Poly(oxyphenylene)" EXACT [ChemIDplus:]
synonym: "poly(phenylene oxide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[oxy(1,4-phenylene)]" EXACT [SUBMITTER:]
synonym: "poly(oxy-1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyphenylene oxide" EXACT [ChemIDplus:]
synonym: "poly(1,4-phenylene oxide)" EXACT [SUBMITTER:]
synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8611124 "Beilstein Registry Number"
xref: ChemIDplus:9041-80-9 "CAS Registry Number"
is_a: CHEBI:53630

[Term]
id: CHEBI:53632
name: poly(2,6-dimethyl-1,4-phenylene oxide)
def: "A polymer composed of repeating 2,6-dimethyl-1,4-phenyleneoxy units." []
synonym: "poly[oxy(2,6-dimethyl-1,4-phenylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C8H8O)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8972815 "Beilstein Registry Number"
is_a: CHEBI:53630

[Term]
id: CHEBI:53505
name: 2-methoxypropane
def: "An ether compound having methyl and isopropyl as the two alkyl groups." []
synonym: "Isopropyl methyl ether" EXACT [ChemIDplus:]
synonym: "Methyl isopropyl ether" EXACT [ChemIDplus:]
synonym: "i-C3H7OCH3" EXACT [NIST Chemistry WebBook:]
synonym: "2-methoxypropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O" RELATED FORMULA [ChEBI:]
synonym: "COC(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O/c1-4(2)5-3/h4H,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMGHERXMTMUMMV-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1696912 "Beilstein Registry Number"
xref: Gmelin:1420129 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:598-53-8 "CAS Registry Number"
xref: ChemIDplus:598-53-8 "CAS Registry Number"
is_a: CHEBI:25698

[Term]
id: CHEBI:26677
name: silicon molecular entity
synonym: "silicon molecular entities" EXACT [ChEBI:]
synonym: "silicon compounds" EXACT [ChEBI:]
synonym: "silicon molecular entity" EXACT [ChEBI:]
relationship: has_part CHEBI:27573
is_a: CHEBI:33582

[Term]
id: CHEBI:25713
name: organosilicon compound
def: "An organosilicon compound is a compound containing at least one carbon-silicon bond." []
synonym: "silicoorganic compounds" EXACT [ChEBI:]
synonym: "organosilicon compounds" EXACT [ChEBI:]
synonym: "organosilicon compound" EXACT [ChEBI:]
is_a: CHEBI:26677

[Term]
id: CHEBI:25640
name: octamethylcyclotetrasiloxane
def: "A cyclosiloxane that has formula C8H24O4Si4." []
synonym: "cyclic dimethylsiloxane tetramer" EXACT [ChemIDplus:]
synonym: "Octamethylcyclotetrasiloxane" EXACT [ChemIDplus:]
synonym: "Oktamethylzyklotetrasiloxan" EXACT [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" EXACT [IUPAC:]
synonym: "C8H24O4Si4" RELATED FORMULA [ChEBI:]
synonym: "C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMMGMWAXVFQUOA-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0578 "UM-BBD compID"
xref: ChemIDplus:556-67-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:556-67-2 "CAS Registry Number"
xref: Gmelin:408865 "Gmelin Registry Number"
xref: ChemIDplus:1787074 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "Si(OH)2Me2" EXACT [ChEBI:]
synonym: "dimethylsilanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8O2Si" RELATED FORMULA [ChEBI:]
synonym: "C[Si](C)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8O2Si/c1-5(2,3)4/h3-4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCLIHDJZGPCUBT-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1066-42-8 "CAS Registry Number"
xref: UM-BBD:c0356 "UM-BBD compID"
xref: Beilstein:1731569 "Beilstein Registry Number"
xref: Gmelin:404726 "Gmelin Registry Number"
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" EXACT [UM-BBD:]
synonym: "C2H6O3Si" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[Si](C)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O3Si/c1-6(4,5)2-3/h2,4-5H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHHPRNWPVSICIS-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0573 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8O3Si/c1-6(4,5)2-3/h3-5H,2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WDZZBNDDWHASBC-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0572 "UM-BBD compID"
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" EXACT [UM-BBD:]
synonym: "CH4O4Si" RELATED FORMULA [ChEBI:]
synonym: "[H]C(=O)[Si](O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4O4Si/c2-1-6(3,4)5/h1,3-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPYKMADCACQCMY-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0576 "UM-BBD compID"
is_a: CHEBI:26674

[Term]
id: CHEBI:24725
name: (hydroxymethyl)silanetriol
def: "An organosilanetriol that has formula CH6O4Si." []
synonym: "hydroxymethylsilanetriol" EXACT [UM-BBD:]
synonym: "(hydroxymethyl)silanetriol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6O4Si" RELATED FORMULA [ChEBI:]
synonym: "OC[Si](O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH6O4Si/c2-1-6(3,4)5/h2-5H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AJBXXAZBWHWHER-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0575 "UM-BBD compID"
is_a: CHEBI:26674

[Term]
id: CHEBI:25342
name: methylsilanetriol
def: "An organosilanetriol that has formula CH6O3Si." []
synonym: "methyltrihydroxysilane" EXACT [ChemIDplus:]
synonym: "trihydroxymethylsilane" EXACT [ChemIDplus:]
synonym: "methylsilanetriol" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6O3Si" RELATED FORMULA [ChEBI:]
synonym: "C[Si](O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH6O3Si/c1-5(2,3)4/h2-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJBHFQKJEBGFNL-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0574 "UM-BBD compID"
xref: Beilstein:1732789 "Beilstein Registry Number"
xref: Gmelin:404734 "Gmelin Registry Number"
xref: ChemIDplus:2445-53-6 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "SiEtMe3" EXACT [ChEBI:]
synonym: "ethyltrimethylsilane" EXACT [NIST Chemistry WebBook:]
synonym: "ethyl(trimethyl)silane" EXACT IUPAC_NAME [IUPAC:]
synonym: "ETHYL-TRIMETHYL-SILANE" EXACT [MSDchem:]
synonym: "C5H14Si" RELATED FORMULA [ChEBI:]
synonym: "CC[Si](C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKAJDOBPPOAZSS-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:3439-38-1 "CAS Registry Number"
xref: MSDchem:CEQ "MSDchem"
is_a: CHEBI:25713

[Term]
id: CHEBI:29390
name: silicon carbide
def: "An organosilicon compound that has formula CSi." []
synonym: "Siliciumcarbid" EXACT [ChEBI:]
synonym: "[SiC]" EXACT [IUPAC:]
synonym: "carborundum" EXACT [NIST Chemistry WebBook:]
synonym: "silicon monocarbide" EXACT [NIST Chemistry WebBook:]
synonym: "Siliziumkarbid" EXACT [ChEBI:]
synonym: "carbidosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiC" EXACT [IUPAC:]
synonym: "silicon(IV) carbide" EXACT [NIST Chemistry WebBook:]
synonym: "silicon carbide" EXACT [IUPAC:]
synonym: "CSi" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[Si+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CSi/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBMJWWWQQXIZIP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:409-21-2 "CAS Registry Number"
xref: Gmelin:13642 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:409-21-2 "CAS Registry Number"
is_a: CHEBI:25713

[Term]
id: CHEBI:48150
name: organosiloxane
is_a: CHEBI:25713

[Term]
id: CHEBI:48140
name: silicone
def: "Polymeric or oligomeric derivatives of siloxanes, usually considered unbranched, of general formula [-OSiR2-]n (R =/= H)." []
synonym: "Silikone" EXACT [ChEBI:]
synonym: "polysiloxanes" EXACT [ChEBI:]
synonym: "silicones" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicones" RELATED [ChEBI:]
synonym: "polymerised siloxanes" EXACT [ChEBI:]
synonym: "polysiloxane" EXACT [ChemIDplus:]
synonym: "organosiloxanes" EXACT [ChEBI:]
is_a: CHEBI:48150
is_a: CHEBI:33839

[Term]
id: CHEBI:48137
name: polydimethylsiloxane
def: "Fully methylated siloxane polymers." []
synonym: "polydimethylsiloxane" EXACT [ChEBI:]
synonym: "polydimethylsiloxanes" EXACT [ChEBI:]
synonym: "(C2H6OSi)nR2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48140

[Term]
id: CHEBI:31498
name: dimethicone
def: "A polydimethylsiloxane that has formula C8H24O2Si3." []
synonym: "dimethyl polysiloxane, bis(trimethylsilyl)-terminated" EXACT [ChemIDplus:]
synonym: "dimeticona" EXACT INN [ChemIDplus:]
synonym: "PDMS" EXACT [ChEBI:]
synonym: "dimethylpolysiloxane" EXACT [ChemIDplus:]
synonym: "Dimethicone 350" EXACT [ChemIDplus:]
synonym: "poly(dimethylsiloxane)" EXACT [ChEBI:]
synonym: "dimeticonum" EXACT INN [ChemIDplus:]
synonym: "alpha-(trimethylsilyl)-omega-methylpoly(oxy(dimethylsilylene))" EXACT [ChemIDplus:]
synonym: "polydimethylsiloxane" RELATED [ChEBI:]
synonym: "dimeticone" EXACT INN [ChEBI:]
synonym: "Sentry Dimethicone" EXACT BRAND_NAME [ChemIDplus:]
synonym: "Dimethicone" EXACT [ChemIDplus:]
synonym: "C8H24O2Si3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXQXSVUQTKDNFP-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01540 "KEGG DRUG"
xref: ChemIDplus:9006-65-9 "CAS Registry Number"
is_a: CHEBI:48137

[Term]
id: CHEBI:53334
name: poly[dimethylsiloxane-co-[3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane]
def: "A copolymer composed of dimethylsiloxane and 3-(2-(2-hydroxyethoxy)ethoxy)propyl]methylsiloxane units." []
synonym: "PDMSHEPMS" EXACT [SUBMITTER:]
synonym: "(C2H6OSi)m.(C8H18O4Si)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53310
is_a: CHEBI:48140

[Term]
id: CHEBI:53565
name: poly[(mercaptopropyl)methylsiloxane]
def: "A polymer composed of repeating methyl(3-sulfanylpropyl)siloxane units." []
synonym: "PMMS" EXACT [SUBMITTER:]
synonym: "poly{[methyl(3-sulfanylpropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(3-mercaptopropyl)methylsiloxane]" EXACT [SUBMITTER:]
synonym: "(C4H10OSSi)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48140

[Term]
id: CHEBI:53333
name: poly[methyl(3,3,3-trifluoropropyl)siloxane]
def: "A polymer composed of repeating methyl(3,3,3-trifluoropropyl)siloxane units." []
synonym: "poly(methyl(3,3,3-trifluoropropyl)-siloxane)" EXACT [SUBMITTER:]
synonym: "poly(methyl(3,3,3-trifluoropropyl)siloxane)" EXACT [SUBMITTER:]
synonym: "poly{[methyl(3,3,3-trifluoropropyl)silanediyl]oxy}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(3,3,3-trifluoropropyl methyl siloxane)" EXACT [SUBMITTER:]
synonym: "PMTFPS" EXACT [SUBMITTER:]
synonym: "(C4H7F3OSi)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:48140

[Term]
id: CHEBI:34061
name: 1,3-diphenyltetramethyldisiloxane
def: "An organosiloxane that has formula C16H22OSi2." []
synonym: "sym-tetramethyl-diphenyl-disiloxane" EXACT [NIST Chemistry WebBook:]
synonym: "bis(phenyldimethylsilyl)oxide" EXACT [NIST Chemistry WebBook:]
synonym: "bis(dimethylphenylsilyl)oxide" EXACT [ChemIDplus:]
synonym: "1,3-Diphenyltetramethyldisiloxane" EXACT [KEGG COMPOUND:]
synonym: "1,1,3,3-Tetramethyl-1,3-diphenyldisiloxane" EXACT [KEGG COMPOUND:]
synonym: "tetramethyl-1,3-diphenyldisiloxane" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "bis(dimethylphenylsilyl)ether" EXACT [ChemIDplus:]
synonym: "C16H22OSi2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Si](C)(O[Si](C)(C)c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=YQJPWWLJDNCSCN-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2943229 "Beilstein Registry Number"
xref: ChemIDplus:56-33-7 "CAS Registry Number"
xref: Gmelin:411106 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:56-33-7 "CAS Registry Number"
xref: KEGG COMPOUND:C14251 "KEGG COMPOUND"
xref: KEGG COMPOUND:56-33-7 "CAS Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOZICAJUSHUZLD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Beilstein:2942429 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14252 "KEGG COMPOUND"
xref: ChemIDplus:1833-27-8 "CAS Registry Number"
xref: KEGG COMPOUND:1833-27-8 "CAS Registry Number"
is_a: CHEBI:48150

[Term]
id: CHEBI:53683
name: poly(silane)
def: "A polymer containing exclusively silicon atoms in the backbone." []
synonym: "polysilane" EXACT [SUBMITTER:]
synonym: "polysilanes" EXACT [SUBMITTER:]
synonym: "poly(silane)s" EXACT [SUBMITTER:]
is_a: CHEBI:33839
is_a: CHEBI:25713

[Term]
id: CHEBI:53684
name: poly(dimethylsilanediyl)
def: "A polymer composed of repeating dimethylsilane units." []
synonym: "polydimethylsilane" EXACT [SUBMITTER:]
synonym: "poly(dimethylsilane)" EXACT [SUBMITTER:]
synonym: "(C2H6Si)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9319096 "Beilstein Registry Number"
is_a: CHEBI:53683

[Term]
id: CHEBI:37190
name: silicon coordination entity
synonym: "silicon coordination compounds" EXACT [ChEBI:]
synonym: "silicon coordination entity" EXACT [ChEBI:]
synonym: "silicon coordination entities" EXACT [ChEBI:]
is_a: CHEBI:36562
is_a: CHEBI:26677

[Term]
id: CHEBI:37189
name: hexafluorosilicate(2-)
alt_id: CHEBI:403430
def: "A silicon coordination entity that has formula F6Si." []
synonym: "[SiF6](2-)" EXACT [MolBase:]
synonym: "hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluorosilicate(2-) ion" EXACT [ChemIDplus:]
synonym: "silicon hexafluoride ion" EXACT [ChemIDplus:]
synonym: "hexafluorosilicate" EXACT [ChemIDplus:]
synonym: "hexafluorosilicate(2-)" EXACT [ChemIDplus:]
synonym: "hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiF6(2-)" EXACT [IUPAC:]
synonym: "F6Si" RELATED FORMULA [ChEBI:]
synonym: "F[Si--](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F6Si/c1-7(2,3,4,5)6/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHORFAFFMDIQRR-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: MolBase:1055 "MolBase"
xref: ChemIDplus:17084-08-1 "CAS Registry Number"
xref: Gmelin:26549 "Gmelin Registry Number"
is_a: CHEBI:37190

[Term]
id: CHEBI:37192
name: lead hexafluorosilicate
def: "A silicon coordination entity that has formula F6PbSi." []
synonym: "lead silicon fluoride" EXACT [ChemIDplus:]
synonym: "lead(II) hexafluoridosilicate(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(2+) hexafluoridosilicate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(II) fluorosilicate" EXACT [ChemIDplus:]
synonym: "lead hexafluorosilicate" EXACT [ChemIDplus:]
synonym: "lead(2+) hexafluorosilicate(2-)" EXACT [ChemIDplus:]
synonym: "lead fluorosilicate" EXACT [ChemIDplus:]
synonym: "lead(2+) hexafluorosilicate" EXACT [IUPAC:]
synonym: "Pb[SiF6]" EXACT [IUPAC:]
synonym: "[PbF6Si]" EXACT [MolBase:]
synonym: "F6PbSi" RELATED FORMULA [ChEBI:]
synonym: "[Pb++].F[Si--](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F6Si.Pb/c1-7(2,3,4,5)6;/q-2;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AIEQFQFGMBAKSG-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25808-74-6 "CAS Registry Number"
xref: MolBase:1120 "MolBase"
xref: Gmelin:170292 "Gmelin Registry Number"
is_a: CHEBI:37190
relationship: has_part CHEBI:37189

[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)" EXACT [IUPAC:]
synonym: "Si(4-)" EXACT [IUPAC:]
synonym: "silicide" EXACT [IUPAC:]
synonym: "silicide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si-4]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=FVBUAEGBCNSCDD-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37763

[Term]
id: CHEBI:30590
name: disilicon
def: "An elemental silicon that has formula Si2." []
synonym: "Si2" EXACT [IUPAC:]
synonym: "Silicon dimer" EXACT [NIST Chemistry WebBook:]
synonym: "disilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2" RELATED FORMULA [ChEBI:]
synonym: "[Si]#[Si]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTQGILPNLZZOJH-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:351 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12597-35-2 "CAS Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "[Si2](+)" EXACT [ChEBI:]
synonym: "Si2" RELATED FORMULA [ChEBI:]
synonym: "[Si]#[Si+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si2/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEMLCQNRJARANC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:352 "Gmelin Registry Number"
is_a: CHEBI:37763

[Term]
id: CHEBI:30592
name: disilicide(1-)
def: "An elemental silicon that has formula Si2." []
synonym: "Silicon dimer anion" EXACT [NIST Chemistry WebBook:]
synonym: "Si2(-)" EXACT [IUPAC:]
synonym: "[Si2](-)" EXACT [ChEBI:]
synonym: "disilicide(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si2" RELATED FORMULA [ChEBI:]
synonym: "[Si-]#[Si-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si2/c1-2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXNSUPCHCORXIU-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37763

[Term]
id: CHEBI:30598
name: tetrasilicide(4-)
def: "An elemental silicon that has formula Si4." []
synonym: "Si4(4-)" EXACT [IUPAC:]
synonym: "[Si4](4-)" EXACT [ChEBI:]
synonym: "Si4 anion" EXACT [NIST Chemistry WebBook:]
synonym: "tetrasilicide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Si4" RELATED FORMULA [ChEBI:]
synonym: "[Si--]=[Si]=[Si]=[Si--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si4/c1-3-4-2/q-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWUJRTRZNSKEEU-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:106389-61-1 "CAS Registry Number"
xref: Gmelin:719517 "Gmelin Registry Number"
is_a: CHEBI:37763

[Term]
id: CHEBI:50876
name: silicon nanotube
def: "A nanotube consisting of silicon atoms." []
synonym: "Si nanotube" EXACT [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: "A silanol that has formula H4OSi." []
synonym: "silanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxysilane" EXACT [ChemIDplus:]
synonym: "H4OSi" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4OSi/c1-2/h1H,2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCPYDCQAZCOKTP-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:384 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14475-38-8 "CAS Registry Number"
xref: ChemIDplus:14475-38-8 "CAS Registry Number"
is_a: CHEBI:37171

[Term]
id: CHEBI:35035
name: triphenylsilanol
alt_id: CHEBI:452730
synonym: "hydroxytriphenylsilane" EXACT [NIST Chemistry WebBook:]
synonym: "Triphenylsilanol" EXACT [KEGG COMPOUND:]
synonym: "Si(OH)Ph3" EXACT [ChEBI:]
synonym: "Triphenylhydroxysilane" EXACT [KEGG COMPOUND:]
synonym: "triphenylsilanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "C18H16OSi" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O[Si](c1ccccc1)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLSXASIDNWDYMI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:791-31-1 "CAS Registry Number"
xref: KEGG COMPOUND:C14549 "KEGG COMPOUND"
xref: Gmelin:85787 "Gmelin Registry Number"
xref: Beilstein:985007 "Beilstein Registry Number"
xref: KEGG COMPOUND:791-31-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:791-31-1 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:37173

[Term]
id: CHEBI:46888
name: silanediol
def: "A silicon hydroxide that has formula H4O2Si." []
synonym: "silanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH2(OH)2" EXACT [IUPAC:]
synonym: "H4O2Si" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O2Si/c1-3-2/h1-2H,3H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCIKCCHXZMLVDE-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:49099 "Gmelin Registry Number"
is_a: CHEBI:46890

[Term]
id: CHEBI:33328
name: silicon oxoacid
synonym: "oxoacids of silicon" EXACT [ChEBI:]
synonym: "silicon oxoacids" EXACT [ChEBI:]
synonym: "silicic acids" EXACT [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" EXACT [ChemIDplus:]
synonym: "tetrahydroxidosilicon" EXACT IUPAC_NAME [IUPAC:]
synonym: "silanetetrol" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Si(OH)4]" EXACT [IUPAC:]
synonym: "Orthokieselsaeure" EXACT [ChEBI:]
synonym: "silicic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "orthosilicic acid" EXACT [ChemIDplus:]
synonym: "Kieselsaeure" EXACT [ChEBI:]
synonym: "tetrahydroxysilane" EXACT [ChemIDplus:]
synonym: "H4SiO4" EXACT [IUPAC:]
synonym: "monosilicic acid" EXACT [ChemIDplus:]
synonym: "H4O4Si" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O4Si/c1-5(2,3)4/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMAQACBXLXPBSY-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:2009 "Gmelin Registry Number"
xref: UM-BBD:c0577 "UM-BBD compID"
xref: ChemIDplus:10193-36-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Pyrokieselsaeure" EXACT [ChEBI:]
synonym: "disilicic acid" EXACT [IUPAC:]
synonym: "[(HO)3SiOSi(OH)3]" EXACT [IUPAC:]
synonym: "mu-oxido-bis(trihydroxidsilicon)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6Si2O7" EXACT [IUPAC:]
synonym: "H6O7Si2" RELATED FORMULA [ChEBI:]
synonym: "O[Si](O)(O)O[Si](O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O7Si2/c1-8(2,3)7-9(4,5)6/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDJOAYSYCXTQGG-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:26937 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "catena-poly[dihydroxidosilicon-mu-oxido]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(H2SiO3)n" EXACT [IUPAC:]
synonym: "H8O10Si3" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/H8O10Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJBIEXVTXANGSJ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7699-41-4 "CAS Registry Number"
is_a: CHEBI:33328

[Term]
id: CHEBI:48138
name: siloxane
def: "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)." []
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" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H8O2Si3/c3-1-5-2-4/h5H2,3-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZQTYRTSKQFQYPQ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1123851 "Gmelin Registry Number"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H10O3Si4/c4-1-6-3-7-2-5/h6-7H2,4-5H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSNQKPMXXVDJFG-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:1317688 "Gmelin Registry Number"
is_a: CHEBI:48139

[Term]
id: CHEBI:48141
name: disiloxane
def: "A siloxane that has formula H6OSi2." []
synonym: "oxybis(silane)" EXACT [ChemIDplus:]
synonym: "H3Si-O-SiH3" EXACT [IUPAC:]
synonym: "disiloxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Disiloxan" EXACT [ChEBI:]
synonym: "H6OSi2" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]([H])([H])O[Si]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6OSi2/c2-1-3/h2-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPUWHANPEXNPJT-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13597-73-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:13597-73-4 "CAS Registry Number"
xref: Gmelin:1206 "Gmelin Registry Number"
is_a: CHEBI:48138

[Term]
id: CHEBI:48142
name: disiloxanyl group
synonym: "H3Si-O-SiH2-" EXACT [IUPAC:]
synonym: "disiloxanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "disiloxan-1-yl" EXACT IUPAC_NAME [IUPAC:]
synonym: "SiH3-O-SiH2-" EXACT [IUPAC:]
synonym: "H5OSi2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48141
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-" EXACT [IUPAC:]
synonym: "H4OSi2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48141
is_a: CHEBI:24433

[Term]
id: CHEBI:51167
name: polysilsesquioxane
is_a: CHEBI:48138

[Term]
id: CHEBI:53341
name: polyhydromethylsiloxane
def: "A polymer composed of repeating hydromethylsiloxane units." []
synonym: "PHMS" EXACT [SUBMITTER:]
synonym: "polyhydromethylsiloxanes" EXACT [SUBMITTER:]
synonym: "poly[(methylsilanediyl)oxy]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(hydromethylsiloxane)s" EXACT [SUBMITTER:]
synonym: "PHMSs" EXACT [SUBMITTER:]
synonym: "(CH4OSi)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:11174585 "Beilstein Registry Number"
is_a: CHEBI:48138

[Term]
id: CHEBI:48144
name: cyclosiloxane
def: "Compounds having rings of alternating silicon and oxygen atoms." []
synonym: "Zyklosiloxane" EXACT [ChEBI:]
synonym: "cyclosiloxanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zyklosiloxan" EXACT [ChEBI:]
synonym: "cyclosiloxanes" RELATED [ChEBI:]
is_a: CHEBI:26677

[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" EXACT [ChemIDplus:]
synonym: "H8O4Si4" RELATED FORMULA [ChEBI:]
synonym: "[H][Si]1([H])O[Si]([H])([H])O[Si]([H])([H])O[Si]([H])([H])O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H8O4Si4/c1-5-2-7-4-8-3-6-1/h5-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DDJSWKLBKSLAAZ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:293-51-6 "CAS Registry Number"
xref: Gmelin:746047 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O3Si3/c1-4-2-6-3-5-1/h4-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JJRDHFIVAPVZJN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:745821 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH8O3Si3/c1-7-3-5-2-6-4-7/h7H,5-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJWYBFFQDXNWHV-UHFFFAOYAN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H10O3Si3/c1-8(2)4-6-3-7-5-8/h6-7H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BCZJVDBARVKKFU-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48144
relationship: has_parent_hydride CHEBI:48146

[Term]
id: CHEBI:33584
name: germanium molecular entity
synonym: "germanium compounds" EXACT [ChEBI:]
synonym: "germanium molecular entity" EXACT [ChEBI:]
synonym: "germanium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33582
relationship: has_part CHEBI:30441

[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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Propagermanium" EXACT [KEGG COMPOUND:]
synonym: "3,3'-(1,3-dioxodigermoxane-1,3-diyl)dipropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Proxigermanium" EXACT [KEGG COMPOUND:]
synonym: "carboxyethylgermanium sesquioxide" EXACT [ChemIDplus:]
synonym: "2-carboxyethylgermasesquioxane" EXACT [ChemIDplus:]
synonym: "C6H10Ge2O7" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)CC[Ge](=O)O[Ge](=O)CCC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/f/h9,11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEABSBMNTNXEJM-FLKJISBTCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:12758-40-6 "CAS Registry Number"
xref: ChemIDplus:12758-40-6 "CAS Registry Number"
xref: KEGG COMPOUND:C13086 "KEGG COMPOUND"
xref: ChemIDplus:4141883 "Beilstein Registry Number"
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" EXACT [ChEBI:]
synonym: "tin compounds" EXACT [ChEBI:]
is_a: CHEBI:33582
relationship: has_part CHEBI:27007

[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)" EXACT [ChEBI:]
synonym: "Snn" EXACT [IUPAC:]
synonym: "tin(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "metallic tin" EXACT [ChemIDplus:]
synonym: "tin" RELATED [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Sn" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYAJ" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-31-5 "CAS Registry Number"
xref: ChemIDplus:7440-31-5 "CAS Registry Number"
is_a: CHEBI:37767

[Term]
id: CHEBI:50535
name: tin coordination entity
synonym: "tin coordination entity" EXACT [ChEBI:]
synonym: "tin coordination entities" EXACT [ChEBI:]
synonym: "tin coordination compounds" EXACT [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-)" EXACT [MolBase:]
synonym: "hexachloridostannide(IV)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6Sn" RELATED FORMULA [ChEBI:]
synonym: "Cl[Sn--](Cl)(Cl)(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6ClH.Sn/h6*1H;/q;;;;;;+4/p-6/f6Cl.Sn/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILYVYUKEIDBOHX-FMFPSNQRCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:26790 "Gmelin Registry Number"
xref: MolBase:836 "MolBase"
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-)" EXACT [MolBase:]
synonym: "H6O6Sn" RELATED FORMULA [ChEBI:]
synonym: "O[Sn--](O)(O)(O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6H2O.Sn/h6*1H2;/q;;;;;;+4/p-6/f6HO.Sn/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIRCWAFSVWJESD-LGWRHIJSCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:184830 "Gmelin Registry Number"
xref: MolBase:892 "MolBase"
is_a: CHEBI:50535

[Term]
id: CHEBI:33585
name: lead molecular entity
synonym: "lead molecular entities" EXACT [ChEBI:]
synonym: "lead molecular entity" EXACT [ChEBI:]
synonym: "lead compounds" EXACT [ChEBI:]
is_a: CHEBI:33582
relationship: has_part CHEBI:25016

[Term]
id: CHEBI:37185
name: lead coordination entity
synonym: "lead coordination entity" EXACT [ChEBI:]
synonym: "lead coordination compounds" EXACT [ChEBI:]
synonym: "lead coordination entities" EXACT [ChEBI:]
is_a: CHEBI:36562
is_a: CHEBI:33585

[Term]
id: CHEBI:37187
name: lead nitrate
def: "An inorganic nitrate salt that has formula N2O6Pb." []
synonym: "lead(II) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead(2+) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blei(II)-nitrat" EXACT [ChEBI:]
synonym: "[Pb(NO3)2]" EXACT [MolBase:]
synonym: "plumbous nitrate" EXACT [ChemIDplus:]
synonym: "lead dinitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "lead nitrate" EXACT [ChemIDplus:]
synonym: "N2O6Pb" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)O[Pb]ON(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLJMLMKIBZAXJO-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10099-74-8 "CAS Registry Number"
xref: MolBase:1766 "MolBase"
xref: Gmelin:7801 "Gmelin Registry Number"
xref: ChemIDplus:10099-74-8 "CAS Registry Number"
is_a: CHEBI:37185
is_a: CHEBI:51084

[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-)" EXACT [MolBase:]
synonym: "PbF6(2-)" EXACT [IUPAC:]
synonym: "F6Pb" RELATED FORMULA [ChEBI:]
synonym: "F[Pb--](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Pb/h6*1H;/q;;;;;;+4/p-6/f6F.Pb/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QOLGVJLVSSZAAY-WTJSBFDCCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:325690 "Gmelin Registry Number"
xref: MolBase:1119 "MolBase"
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" EXACT [ChemIDplus:]
synonym: "Pb(0)" EXACT [ChEBI:]
synonym: "Pbn" EXACT [IUPAC:]
synonym: "Pb" RELATED [KEGG COMPOUND:]
synonym: "Lead" EXACT [KEGG COMPOUND:]
synonym: "Pb" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Pb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Pb" RELATED InChI [ChEBI:]
synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYAT" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7439-92-1 "CAS Registry Number"
xref: ChemIDplus:7439-92-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06696 "KEGG COMPOUND"
xref: KEGG COMPOUND:7439-92-1 "CAS Registry Number"
is_a: CHEBI:37193

[Term]
id: CHEBI:52455
name: lead-207
def: "A lead(0) that has formula Pb." []
synonym: "(207)Pb" EXACT [IUPAC:]
synonym: "lead-207" EXACT IUPAC_NAME [IUPAC:]
synonym: "(207)82Pb" EXACT [IUPAC:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[207Pb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pb/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=WABPQHHGFIMREM-IGMARMGPER" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27889

[Term]
id: CHEBI:37194
name: nonaplumbide(4-)
def: "A homonuclear cluster that has formula Pb9." []
synonym: "nonaplumbide(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pb9(4-)" EXACT [IUPAC:]
synonym: "[Pb9](4-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/9Pb/q;;;;;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=STSWKYMROIZRGN-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:328191 "Gmelin Registry Number"
is_a: CHEBI:37193
is_a: CHEBI:33732

[Term]
id: CHEBI:33302
name: pnictogen molecular entity
synonym: "pnictogen molecular entities" EXACT [ChEBI:]
synonym: "pnictogen molecular entity" EXACT [ChEBI:]
relationship: has_part CHEBI:33300
is_a: CHEBI:33675

[Term]
id: CHEBI:51143
name: nitrogen molecular entity
alt_id: CHEBI:25556
alt_id: CHEBI:7594
synonym: "nitrogen molecular entities" EXACT [ChEBI:]
synonym: "nitrogen compounds" EXACT [ChEBI:]
synonym: "Nitrogenous compounds" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06061 "KEGG COMPOUND"
is_a: CHEBI:33302
relationship: has_part CHEBI:25555

[Term]
id: CHEBI:25549
name: nitrites
relationship: has_functional_parent CHEBI:25567
is_a: CHEBI:51143

[Term]
id: CHEBI:46649
name: nitrite ester
is_a: CHEBI:25549

[Term]
id: CHEBI:55344
name: n-pentyl nitrite
def: "A nitrite ester having n-pentyl as the alkyl group." []
synonym: "n-Amyl nitrite" EXACT [ChemIDplus:]
synonym: "Pentyl nitrite" RELATED [ChemIDplus:]
synonym: "Amyl nitrite" EXACT [ChemIDplus:]
synonym: "Nitramyl" RELATED [ChemIDplus:]
synonym: "1-Nitropentane" EXACT [NIST Chemistry WebBook:]
synonym: "pentyl nitrite" EXACT [ChEBI:]
synonym: "C5H11NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCCCON=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CSDTZUBPSYWZDX-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1701241 "Beilstein Registry Number"
xref: Gmelin:164546 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:463-04-7 "CAS Registry Number"
xref: ChemIDplus:463-04-7 "CAS Registry Number"
is_a: CHEBI:46649
relationship: has_role CHEBI:35620

[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)" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H6N4O4/c9-11-10-8(14)4-5-1-2-7(13)6(3-5)12(15)16/h1-3,13H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LCUOYPYFNHPVSH-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:6183362 "PubMed citation"
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" EXACT [ChemIDplus:]
synonym: "gem-Dimethylhydrazine" EXACT [ChemIDplus:]
synonym: "N,N-Dimethylhydrazine" EXACT [ChemIDplus:]
synonym: "Dimazine" EXACT [ChemIDplus:]
synonym: "1,1-dimethylhydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H8N2" RELATED FORMULA [ChEBI:]
synonym: "CN(C)N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8N2/c1-4(2)3/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHUYHJGZWVXEHW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:605261 "Beilstein Registry Number"
xref: ChemIDplus:57-14-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:57-14-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(4-hydrazinophenyl)methanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Hydrazinobenzenemethanol" EXACT [ChemIDplus:]
synonym: "4-hydroxymethylphenylhydrazine" EXACT [UniProt:]
synonym: "4-Hydroxymethylphenylhydrazine" EXACT [KEGG COMPOUND:]
synonym: "C7H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNc1ccc(CO)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BBJOGQWGYPHPCA-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:73454-78-1 "CAS Registry Number"
xref: KEGG COMPOUND:C03994 "KEGG COMPOUND"
is_a: CHEBI:25996

[Term]
id: CHEBI:27924
name: phenylhydrazine
alt_id: CHEBI:553533
alt_id: CHEBI:25995
alt_id: CHEBI:8099
alt_id: CHEBI:44985
def: "A phenylhydrazine that has formula C6H8N2." []
synonym: "phenylhydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phenylhydrazin" EXACT [NIST Chemistry WebBook:]
synonym: "monophenylhydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "hydrazobenzene" EXACT [ChemIDplus:]
synonym: "Phenyldiazane" EXACT [KEGG COMPOUND:]
synonym: "Hydrazinobenzene" EXACT [KEGG COMPOUND:]
synonym: "Phenylhydrazine" EXACT [KEGG COMPOUND:]
synonym: "1-PHENYLHYDRAZINE" EXACT [MSDchem:]
synonym: "C6H8N2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NNc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HKOOXMFOFWEVGF-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:26849 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:100-63-0 "CAS Registry Number"
xref: Beilstein:606080 "Beilstein Registry Number"
xref: ChemIDplus:100-63-0 "CAS Registry Number"
xref: KEGG COMPOUND:100-63-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02304 "KEGG COMPOUND"
xref: MSDchem:PHZ "MSDchem"
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" EXACT [ChEBI:]
synonym: "(4-chlorophenyl)hydrazine" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H7ClN2" RELATED FORMULA [ChEBI:]
synonym: "NNc1ccc(Cl)cc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7ClN2/c7-5-1-3-6(9-8)4-2-5/h1-4,9H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXNOGQJZAOXWAQ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1073-69-4 "CAS Registry Number"
xref: CiteXplore:10848923 "PubMed citation"
xref: Beilstein:606843 "Beilstein Registry Number"
is_a: CHEBI:25996

[Term]
id: CHEBI:26469
name: quaternary nitrogen compound
is_a: CHEBI:51143

[Term]
id: CHEBI:35284
name: ammonium betaine
def: "A neutral molecule having charge-separated forms with an ammonium atom which bears no hydrogen atoms and that is not adjacent to the anionic atom." []
synonym: "ammonium betaines" EXACT [ChEBI:]
is_a: CHEBI:35281
is_a: CHEBI:26469

[Term]
id: CHEBI:22860
name: amino-acid betaine
def: "Glycine betaine (N,N,N-trimethylammonioacetate) and similar zwitterionic compounds derived from other amino acids." []
synonym: "amino-acid betaines" EXACT [ChEBI:]
synonym: "betaines" RELATED [ChEBI:]
synonym: "amino acid betaines" EXACT [ChEBI:]
is_a: CHEBI:35284

[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" EXACT [ChEBI:]
synonym: "C9H18NO7PR2" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O" EXACT 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." []
synonym: "2-acyl-sn-glycero-3-phosphocholine betaines" EXACT [ChEBI:]
synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O" EXACT 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 betaines" EXACT [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" EXACT 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." []
synonym: "C9H19NO7PR" RELATED FORMULA [ChEBI:]
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O" EXACT 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" EXACT SMILES [ChEBI:]
relationship: is_conjugate_base_of CHEBI:17636
is_a: CHEBI:35284

[Term]
id: CHEBI:58281
name: 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine betaine
def: "The ammonium betaine of a 1-O-(alk-1-enyl)-2-O-acyl-sn-glycero-3-phosphocholine arising from deprotonation of the phosphate OH." []
synonym: "C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\\C([*])=C(\\[*])[*])OC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:35284
relationship: is_conjugate_base_of CHEBI:17810

[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: "C27H51NO8PR" RELATED FORMULA [ChEBI:]
synonym: "CCCCCCCC\\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h13H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNGQHEBFAUOYHC-DLGLGFIGCQ" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOBW" EXACT InChIKey [ChEBI:]
xref: Beilstein:4154357 "Beilstein Registry Number"
relationship: is_conjugate_base_of CHEBI:27748
is_a: CHEBI:35284

[Term]
id: CHEBI:35285
name: iminium betaine
synonym: "iminium betaines" EXACT [ChEBI:]
is_a: CHEBI:35281
is_a: CHEBI:26469

[Term]
id: CHEBI:35286
name: iminium ion
def: "Cations of structure R2C=N(+)R2." []
synonym: "iminium cations" EXACT [ChEBI:]
synonym: "iminium ion" EXACT [ChEBI:]
synonym: "iminium ions" EXACT [ChEBI:]
is_a: CHEBI:26469

[Term]
id: CHEBI:30087
name: guanidinium
def: "An iminium ion that has formula CH6N3." []
synonym: "diaminomethaniminium" EXACT [IUPAC:]
synonym: "[C(NH2)3](+)" EXACT [ChEBI:]
synonym: "guanidinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH6N3" RELATED FORMULA [ChEBI:]
synonym: "NC(N)=[NH2+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1/fCH6N3/h2-4H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZRALSGWEFCBTJO-DTCOPKAECJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1902006 "Beilstein Registry Number"
xref: Gmelin:239627 "Gmelin Registry Number"
is_a: CHEBI:35286
relationship: is_conjugate_acid_of CHEBI:42820

[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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC31H53N12O18P/h37,41-42H,32-36H2/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XXCKFFAFJMNLBC-MLYMCJQVDW" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:29076
is_a: CHEBI:35286

[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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H27N8O5/h18,22H,19-21H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXNPLSGKWMLZPZ-JVOLBPHRDZ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_acid_of CHEBI:15353
is_a: CHEBI:35286

[Term]
id: CHEBI:58644
name: N-(4-guanidiniumylbutyl)-4-hydroxycinnamamide
def: "Conjugate acid of N-(4-guanidinobutyl)-4-hydroxycinnamamide." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H21N4O2/h17-18H,15-16H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKIHYQWCLCDMMI-SNHIRLHXCQ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35286
relationship: is_conjugate_base_of CHEBI:32818

[Term]
id: CHEBI:33455
name: nitrogen oxoacid
synonym: "oxoacids of nitrogen" EXACT [ChEBI:]
synonym: "nitrogen oxoacids" EXACT [ChEBI:]
is_a: CHEBI:33408
is_a: CHEBI:51143

[Term]
id: CHEBI:48107
name: nitric acid
alt_id: CHEBI:25545
alt_id: CHEBI:404304
alt_id: CHEBI:7580
def: "A nitrogen oxoacid that has formula HNO3." []
synonym: "HONO2" EXACT [NIST Chemistry WebBook:]
synonym: "Salpetersaeure" EXACT [ChemIDplus:]
synonym: "azotic acid" EXACT [ChemIDplus:]
synonym: "hydrogen nitrate" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen trioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide nitrique" EXACT [ChemIDplus:]
synonym: "HNO3" EXACT [IUPAC:]
synonym: "[NO2(OH)]" EXACT [IUPAC:]
synonym: "acide azotique" EXACT [ChEBI:]
synonym: "trioxonitric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitrate" EXACT [KEGG COMPOUND:]
synonym: "Nitric acid" EXACT [KEGG COMPOUND:]
synonym: "HNO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]ON(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNO3/c2-1(3)4/h(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRYLNZFGIOXLOG-QEZKKOIZCG" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D02313 "KEGG DRUG"
xref: Gmelin:1576 "Gmelin Registry Number"
xref: ChemIDplus:7697-37-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:7697-37-2 "CAS Registry Number"
xref: KEGG COMPOUND:C00244 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "O2N-O-" EXACT [IUPAC:]
synonym: "-ONO2" EXACT [IUPAC:]
synonym: "NO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48107
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:51081
name: nitrates
alt_id: CHEBI:25544
relationship: has_functional_parent CHEBI:48107
is_a: CHEBI:51143

[Term]
id: CHEBI:51080
name: nitrate ester
synonym: "nitrate esters" EXACT [ChEBI:]
is_a: CHEBI:51081

[Term]
id: CHEBI:28787
name: nitroglycerin
alt_id: CHEBI:7595
alt_id: CHEBI:25559
alt_id: CHEBI:137493
def: "A nitrate ester that has formula C3H5N3O9." []
synonym: "Nitrostat" EXACT [DrugBank:]
synonym: "Nitrolingual" EXACT BRAND_NAME [DrugBank:]
synonym: "Minitran" EXACT BRAND_NAME [DrugBank:]
synonym: "Natispray" EXACT BRAND_NAME [DrugBank:]
synonym: "glycerol trinitrate" EXACT [NIST Chemistry WebBook:]
synonym: "glycerin trinitrate" EXACT [NIST Chemistry WebBook:]
synonym: "nitroglycerol" RELATED [NIST Chemistry WebBook:]
synonym: "propane-1,2,3-triyl trinitrate" EXACT [IUPAC:]
synonym: "1,2,3-trinitrooxypropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2,3-propanetriyl nitrate" EXACT [NIST Chemistry WebBook:]
synonym: "glycerol, nitric acid triester" EXACT [NIST Chemistry WebBook:]
synonym: "trinitroglycerin" EXACT [UM-BBD:]
synonym: "1,2,3-propanetrioltrinitrate" EXACT [UM-BBD:]
synonym: "trinitroglycerol" EXACT [NIST Chemistry WebBook:]
synonym: "nitroglycerine" EXACT [NIST Chemistry WebBook:]
synonym: "Transderm Nitro" EXACT BRAND_NAME [DrugBank:]
synonym: "NG" EXACT [NIST Chemistry WebBook:]
synonym: "Nitro-Dur" EXACT BRAND_NAME [DrugBank:]
synonym: "Nitromist" EXACT BRAND_NAME [ChEBI:]
synonym: "Rectogesic" EXACT BRAND_NAME [DrugBank:]
synonym: "Glyceryl trinitrate" EXACT [KEGG COMPOUND:]
synonym: "Nitroglycerin" EXACT [KEGG COMPOUND:]
synonym: "C3H5N3O9" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=N(=O)OCC(CON(=O)=O)ON(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNIOPGDIGTZGOP-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:55-63-0 "CAS Registry Number"
xref: KEGG DRUG:D00515 "KEGG DRUG"
xref: NIST Chemistry WebBook:55-63-0 "CAS Registry Number"
xref: Beilstein:1802063 "Beilstein Registry Number"
xref: Gmelin:165859 "Gmelin Registry Number"
xref: DrugBank:DB00727 "DrugBank"
xref: KEGG COMPOUND:C07455 "KEGG COMPOUND"
xref: KEGG COMPOUND:55-63-0 "CAS Registry Number"
xref: ChEBI:c0061 "UM-BBD compID"
relationship: has_role CHEBI:35620
relationship: has_role CHEBI:50566
is_a: CHEBI:51080
relationship: has_role CHEBI:35703

[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: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:51082
name: nitrate salt
is_a: CHEBI:51081

[Term]
id: CHEBI:51084
name: inorganic nitrate salt
synonym: "inorganic nitrates" EXACT [ChEBI:]
synonym: "inorganic nitrate salts" EXACT [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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co.3NO3/c;3*2-1(3)4/q+3;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGDIMKGYTAZXOY-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:37054 "Gmelin Registry Number"
xref: MolBase:846 "MolBase"
is_a: CHEBI:33890
is_a: CHEBI:51084

[Term]
id: CHEBI:32130
name: silver(1+) nitrate
alt_id: CHEBI:394933
def: "An inorganic nitrate salt that has formula AgNO3." []
synonym: "silver(I) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver nitrate" EXACT [ChemIDplus:]
synonym: "silver mononitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "silver(1+) nitrate" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitric acid silver(I) salt" EXACT [ChemIDplus:]
synonym: "AgNO3" EXACT [IUPAC:]
synonym: "AgNO3" RELATED FORMULA [ChEBI:]
synonym: "[Ag+].[O-]N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.NO3/c;2-1(3)4/q+1;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=SQGYOTSLMSWVJD-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7761-88-8 "CAS Registry Number"
xref: Gmelin:23909 "Gmelin Registry Number"
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)]" EXACT [IUPAC:]
synonym: "nitrous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidooxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrosyl hydroxide" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen dioxonitrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxonitric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNO2" EXACT [IUPAC:]
synonym: "HNO2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]ON=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNO2/c2-1-3/h(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IOVCWXUNBOPUCH-QEZKKOIZCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7782-77-6 "CAS Registry Number"
xref: Gmelin:983 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7782-77-6 "CAS Registry Number"
is_a: CHEBI:33455
relationship: is_conjugate_acid_of CHEBI:16301

[Term]
id: CHEBI:24758
name: hyponitrite
is_a: CHEBI:25567

[Term]
id: CHEBI:29786
name: nitrosooxy group
synonym: "-ONO" EXACT [IUPAC:]
synonym: "nitrosooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:25567
is_a: CHEBI:51144

[Term]
id: CHEBI:29271
name: peroxynitric acid
def: "A nitrogen oxoacid that has formula HNO4." []
synonym: "[NO2(OOH)]" EXACT [IUPAC:]
synonym: "peroxynitric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "azoperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNO4" EXACT [IUPAC:]
synonym: "(dioxidanido)dioxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNO4" RELATED FORMULA [ChEBI:]
synonym: "[H]OON(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNO4/c2-1(3)5-4/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUZZMWZGAZGXSF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:26404-66-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:26404-66-0 "CAS Registry Number"
xref: Gmelin:49370 "Gmelin Registry Number"
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)]" EXACT [IUPAC:]
synonym: "HNO(O2)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HNO3/c2-1-4-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMFNMSMUKZHDEY-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14691-52-2 "CAS Registry Number"
xref: Gmelin:49207 "Gmelin Registry Number"
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 [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" EXACT [IUPAC:]
synonym: "[HON=NOH]" EXACT [IUPAC:]
synonym: "diazenediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "ON=NO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NFMHSPWHNQRFNR-ICLDPWEWCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:14448-38-5 "CAS Registry Number"
xref: KEGG COMPOUND:C01818 "KEGG COMPOUND"
xref: Gmelin:141300 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14448-38-5 "CAS Registry Number"
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)" EXACT [IUPAC:]
synonym: "hydroxyazane oxide" EXACT [ChEBI:]
synonym: "azinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3NO2" RELATED FORMULA [ChEBI:]
synonym: "[H][N+]([H])(O)[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3NO2/c2-1-3/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WIGBIRJTZOHFID-UHFFFAOYAP" EXACT 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)" EXACT [IUPAC:]
synonym: "azinoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:37766
is_a: CHEBI:24433

[Term]
id: CHEBI:37769
name: azonic acid
def: "A nitrogen oxoacid that has formula H3NO3." []
synonym: "dihydroxyazane oxide" EXACT [ChEBI:]
synonym: "NH(O)(OH)2" EXACT [IUPAC:]
synonym: "azonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3NO3" RELATED FORMULA [ChEBI:]
synonym: "[H][N+](O)(O)[O-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3NO3/c2-1(3)4/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LUCMUCKPKZWJHC-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33455

[Term]
id: CHEBI:37768
name: azonoyl group
relationship: is_substituent_group_from CHEBI:37769
is_a: CHEBI:24433

[Term]
id: CHEBI:32988
name: amide
alt_id: CHEBI:2633
alt_id: CHEBI:22473
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:]
xref: KEGG COMPOUND:C00241 "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:37672
name: phosphonamide
synonym: "phosphonamides" EXACT [ChEBI:]
is_a: CHEBI:37588
is_a: CHEBI:33256

[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([*])[*]" EXACT SMILES [ChEBI:]
xref: CiteXplore:2434548 "PubMed citation"
is_a: CHEBI:33552
is_a: CHEBI:33256

[Term]
id: CHEBI:45373
name: sulfanilamide
alt_id: CHEBI:45370
alt_id: CHEBI:9333
alt_id: CHEBI:101159
def: "Molecule containing the sulfonamide functional group attached to aniline at the 4-position." []
synonym: "SA" EXACT [ChEBI:]
synonym: "sulphanilamide" EXACT [ChEBI:]
synonym: "SULFANILAMIDE" EXACT [MSDchem:]
synonym: "Sulfanilamide" EXACT [KEGG COMPOUND:]
synonym: "Sulfamine" EXACT [KEGG COMPOUND:]
synonym: "sulfamine" EXACT [NIST Chemistry WebBook:]
synonym: "4-aminobenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-aminobenzenesulfamide" EXACT [NIST Chemistry WebBook:]
synonym: "Streptocide" EXACT [NIST Chemistry WebBook:]
synonym: "p-aminobenzenesulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "C6H8N2O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Nc1ccc(cc1)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)/f/h8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDDDEECHVMSUSB-FSHFIPFOCT" EXACT InChIKey [ChEBI:]
xref: CiteXplore:2420897 "PubMed citation"
xref: MSDchem:SAN "MSDchem"
xref: KEGG COMPOUND:C07458 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:63-74-1 "CAS Registry Number"
xref: Beilstein:511852 "Beilstein Registry Number"
xref: KEGG COMPOUND:63-74-1 "CAS Registry Number"
xref: ChemIDplus:63-74-1 "CAS Registry Number"
xref: Gmelin:83068 "Gmelin Registry Number"
is_a: CHEBI:35358

[Term]
id: CHEBI:34435
name: toluene-4-sulfonamide
alt_id: CHEBI:116688
def: "A sulfonamide that has formula C7H9NO2S." []
synonym: "4-Toluenesulfonamide" EXACT [KEGG COMPOUND:]
synonym: "Tosylamide" EXACT [ChemIDplus:]
synonym: "p-Tolylsulfonamide" EXACT [NIST Chemistry WebBook:]
synonym: "p-Toluenesulfonamide" EXACT [ChemIDplus:]
synonym: "4-methylbenzenesulfonamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Tosylamide" EXACT [ChemIDplus:]
synonym: "C7H9NO2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cc1ccc(cc1)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)/f/h8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMYRWZFENFIFIT-FSHFIPFOCQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:70-55-3 "CAS Registry Number"
xref: KEGG COMPOUND:C14412 "KEGG COMPOUND"
xref: KEGG COMPOUND:70-55-3 "CAS Registry Number"
xref: Beilstein:472689 "Beilstein Registry Number"
xref: ChemIDplus:70-55-3 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "C7H8ClNO2S" RELATED FORMULA [ChEBI:]
synonym: "Cc1ccc(cc1)S(=O)(=O)NCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NXTVQNIVUKXOIL-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1955353 "Beilstein Registry Number"
xref: ChemIDplus:144-86-5 "CAS Registry Number"
is_a: CHEBI:35358
relationship: has_functional_parent CHEBI:34435
relationship: is_conjugate_acid_of CHEBI:53787

[Term]
id: CHEBI:3602
name: chloraminophenamide
is_a: CHEBI:35358

[Term]
id: CHEBI:35085
name: benzene-1-3-disulfonamide
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:4681
name: dofetilide
alt_id: CHEBI:105638
def: "A sulfonamide that has formula C19H27N3O5S2." []
synonym: "dofetilide" RELATED INN [ChemIDplus:]
synonym: "beta-((p-Methanesulfonamidophenethyl)methylamino)methanesulfono-p-phenetidide" EXACT [ChemIDplus:]
synonym: "Tikosyn" EXACT BRAND_NAME [DrugBank:]
synonym: "Dofetilide" EXACT [KEGG COMPOUND:]
synonym: "dofetilidum" EXACT INN [ChemIDplus:]
synonym: "dofetilida" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXTMWRCNAAVVAI-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00204 "DrugBank"
xref: ChemIDplus:115256-11-6 "CAS Registry Number"
xref: Patent:EP245997 "Patent"
xref: KEGG DRUG:D00647 "KEGG DRUG"
xref: KEGG COMPOUND:C07751 "KEGG COMPOUND"
xref: Patent:US4959366 "Patent"
is_a: CHEBI:35358
relationship: has_role CHEBI:38070
relationship: has_role CHEBI:50509

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKTQDSMBOPQHOR-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16308284 "PubMed citation"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQUFNTCYKMXVHH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16308284 "PubMed citation"
is_a: CHEBI:35358

[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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SDYORVSJFIBPDX-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: CiteXplore:16308284 "PubMed citation"
is_a: CHEBI:35358

[Term]
id: CHEBI:9398
name: tamsulosin
alt_id: CHEBI:161181
def: "A sulfonamide that has formula C20H28N2O5S." []
synonym: "tamsulosin" RELATED INN [ChemIDplus:]
synonym: "tamsulosina" EXACT INN [ChemIDplus:]
synonym: "tamsulosine" EXACT INN [ChemIDplus:]
synonym: "tamsulosinum" EXACT 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" EXACT [IUPHAR:]
synonym: "(R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-2-methoxybenzenesulfonamide" EXACT [ChemIDplus:]
synonym: "C20H28N2O5S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h21H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DRHKJLXJIQTDTD-XYFPIJJGDQ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:106133-20-4 "CAS Registry Number"
xref: ChemIDplus:106133-20-4 "CAS Registry Number"
xref: DrugBank:DB00706 "DrugBank"
xref: KEGG COMPOUND:C07124 "KEGG COMPOUND"
xref: Beilstein:6896059 "Beilstein Registry Number"
xref: Patent:US4703063 "Patent"
xref: Patent:EP34432 "Patent"
relationship: has_role CHEBI:37890
is_a: CHEBI:35358

[Term]
id: CHEBI:17102
name: phosphoramide
alt_id: CHEBI:8162
alt_id: CHEBI:14827
alt_id: CHEBI:26076
is_a: CHEBI:33256

[Term]
id: CHEBI:24565
name: hexamethylphosphoramide
def: "A phosphoramide that has formula C6H18N3OP." []
synonym: "HMPTA" EXACT [ChemIDplus:]
synonym: "phosphoric acid hexamethyltriamide" EXACT [NIST Chemistry WebBook:]
synonym: "HMPA" EXACT [ChemIDplus:]
synonym: "hexamethylorthophosphoric triamide" EXACT [NIST Chemistry WebBook:]
synonym: "phosphoric hexamethyltriamide" EXACT [NIST Chemistry WebBook:]
synonym: "phosphoric tris(dimethylamide)" EXACT [NIST Chemistry WebBook:]
synonym: "hexamethylphosphoric triamide" EXACT [ChemIDplus:]
synonym: "Hexamethylphosphorsaeuretriamid" EXACT [ChEBI:]
synonym: "Hexamethylphosphoramid" EXACT [ChEBI:]
synonym: "N,N,N',N',N'',N''-hexamethylphosphoric triamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMPT" EXACT [ChemIDplus:]
synonym: "hexamethylphosphoramide" EXACT [ChEBI:]
synonym: "hexamethylphosphoric acid triamide" EXACT [ChemIDplus:]
synonym: "HEMPA" EXACT [NIST Chemistry WebBook:]
synonym: "C6H18N3OP" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "CN(C)P(=O)(N(C)C)N(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNOIPBMMFNIUFM-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1099903 "Beilstein Registry Number"
xref: Gmelin:3259 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:680-31-9 "CAS Registry Number"
xref: ChemIDplus:680-31-9 "CAS Registry Number"
relationship: has_role CHEBI:25435
is_a: CHEBI:17102

[Term]
id: CHEBI:35467
name: phosphorodiamide
is_a: CHEBI:17102

[Term]
id: CHEBI:39406
name: phosphinamide
synonym: "phosphinamides" EXACT [ChEBI:]
is_a: CHEBI:33256

[Term]
id: CHEBI:47956
name: thiocarboxamide
synonym: "thiocarboxamides" EXACT [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" EXACT [ChemIDplus:]
synonym: "bimatoprost" RELATED INN [ChemIDplus:]
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: "bimatoprostum" EXACT INN [WHO MedNet:]
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)CCc2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQOKCDNYWBIDND-FQMNGLPRDN" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00905 "DrugBank"
xref: KEGG DRUG:D02724 "KEGG DRUG"
xref: ChemIDplus:155206-00-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
is_a: CHEBI:39409

[Term]
id: CHEBI:35357
name: trialkanoylamine
synonym: "trialkanoylamines" EXACT [ChEBI:]
synonym: "tertiary carboxamide" EXACT [ChEBI:]
synonym: "[*]C(=O)N(C([*])=O)C([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:33258

[Term]
id: CHEBI:3090
name: bicalutamide
alt_id: CHEBI:202911
def: "An amide that has formula C18H14F4N2O4S." []
synonym: "Casodex" EXACT BRAND_NAME [DrugBank:]
synonym: "bicalutamida" EXACT INN [ChEBI:]
synonym: "(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "bicalutamidum" EXACT INN [ChEBI:]
synonym: "bicalutamide" RELATED INN [ChEBI:]
synonym: "C18H14F4N2O4S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h24H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LKJPYSCBVHEWIU-ARSKLOKFDL" EXACT InChIKey [ChEBI:]
xref: Patent:EP100172 "Patent"
xref: Beilstein:5364666 "Beilstein Registry Number"
xref: ChemIDplus:90357-06-5 "CAS Registry Number"
xref: DrugBank:DB01128 "DrugBank"
xref: KEGG DRUG:D00961 "KEGG DRUG"
xref: KEGG COMPOUND:C08160 "KEGG COMPOUND"
xref: Patent:US4636505 "Patent"
relationship: has_role CHEBI:35497
relationship: has_role CHEBI:35610
is_a: CHEBI:32988

[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)" EXACT [ChEBI:]
synonym: "poly(carboxyamide)s" EXACT [ChEBI:]
synonym: "poly(amic acid)s" EXACT [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)
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" EXACT [SUBMITTER:]
synonym: "poly(amides)s" EXACT [SUBMITTER:]
is_a: CHEBI:33839
is_a: CHEBI:32988

[Term]
id: CHEBI:53373
name: gamma-poly(glutamic acid)
def: "A polymer composed of repeating 2-amino-5-oxopentanoic acid units." []
synonym: "polyglutamic acid" EXACT [SUBMITTER:]
synonym: "poly(glutamic acid)" EXACT [ChEBI:]
synonym: "polyglutamicacid" EXACT [SUBMITTER:]
synonym: "poly(glutamicacid)" EXACT [SUBMITTER:]
synonym: "PLG" EXACT [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)
def: "A polymer composed of repeating gamma-linked L-glutamyl units." []
synonym: "poly(L-glutamic acid)" EXACT [ChEBI:]
synonym: "poly(L-glutamicacid)" EXACT [SUBMITTER:]
synonym: "Glutamic acid polymer" EXACT [ChemIDplus:]
synonym: "Polyglutamic acid" EXACT [ChemIDplus:]
synonym: "Poly(alpha-L-glutamic acid)" EXACT [ChemIDplus:]
synonym: "Poly-L-glutamate" EXACT [ChemIDplus:]
synonym: "PLGA" EXACT [SUBMITTER:]
synonym: "alpha-L-Glutamic acid polymer" EXACT [ChemIDplus:]
synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25513-46-6 "CAS Registry Number"
is_a: CHEBI:53373
relationship: is_enantiomer_of CHEBI:53375

[Term]
id: CHEBI:53375
name: gamma-poly(D-glutamic acid)
def: "A polymer composed of repeating (R)-2-amino-5-oxopentanoic acid units." []
synonym: "PDGA" EXACT [SUBMITTER:]
synonym: "poly(D-glutamicacid)" EXACT [SUBMITTER:]
synonym: "(C5H7NO3)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8539656 "Beilstein Registry Number"
is_a: CHEBI:53373
relationship: is_enantiomer_of CHEBI:53374

[Term]
id: CHEBI:53376
name: gamma-poly(glutamate)
def: "A polymer composed of repeating 2-amino-5-oxopentanoate units." []
synonym: "poly(glutamate)" EXACT [ChEBI:]
synonym: "polyglutamate" EXACT [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:53383
name: polyglycine
def: "A polymer composed of repeating substituted or unsubstituted glycine units connected via amide linkages." []
synonym: "poly(glycine)s" EXACT [SUBMITTER:]
synonym: "polyglycines" EXACT [SUBMITTER:]
is_a: CHEBI:53224

[Term]
id: CHEBI:53384
name: poly(glycine)
def: "A polymer composed of repeating glycine units connected via amide linkages." []
synonym: "Polyglycine" EXACT [ChemIDplus:]
synonym: "poly[imino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C2H3NO)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25718-94-9 "CAS Registry Number"
xref: Beilstein:9116052 "Beilstein Registry Number"
xref: Beilstein:9039732 "Beilstein Registry Number"
is_a: CHEBI:53383

[Term]
id: CHEBI:53385
name: poly(n-hexyl isocyanate)
def: "A polymer composed of repeating N-hexylformamide units." []
synonym: "poly(n-hexylisocyanate)" EXACT [SUBMITTER:]
synonym: "PHIC" EXACT [SUBMITTER:]
synonym: "(C9H19NO)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224

[Term]
id: CHEBI:53411
name: poly(lysine)
def: "A polymer composed of repeating lysyl units joined via 1,6-amide linkages." []
synonym: "polylysines" EXACT [SUBMITTER:]
synonym: "polylysine" EXACT [SUBMITTER:]
synonym: "poly(lysine)s" EXACT [SUBMITTER:]
synonym: "poly[imino(2-amino-1-oxohexane-1,6-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8971850 "Beilstein Registry Number"
is_a: CHEBI:53224

[Term]
id: CHEBI:53412
name: poly(L-lysine)
def: "A polymer 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" EXACT [SUBMITTER:]
synonym: "(S)-Poly(imino(2-amino-1-oxo-1,6-hexanediyl))" EXACT [ChemIDplus:]
synonym: "E-Polylysine" EXACT [ChemIDplus:]
synonym: "poly[(S)-lysine]" EXACT [SUBMITTER:]
synonym: "Poly(E-lysine)" EXACT [ChemIDplus:]
synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:28211-04-3 "CAS Registry Number"
is_a: CHEBI:53411

[Term]
id: CHEBI:53413
name: poly(D-lysine)
def: "A polymer composed of repeating D-lysyl units joined via 1,6-amide linkages." []
synonym: "PDL" EXACT [SUBMITTER:]
synonym: "poly{imino[(2R)-2-amino-1-oxohexane-1,6-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(R)-lysine]" EXACT [SUBMITTER:]
synonym: "(C8H18N2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53411

[Term]
id: CHEBI:53538
name: poly(arginine)
def: "A polymer 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: "(C8H18N4O)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10419426 "Beilstein Registry Number"
is_a: CHEBI:53224

[Term]
id: CHEBI:53534
name: poly(L-arginine)
alt_id: CHEBI:8302
def: "A polymer 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]" EXACT [SUBMITTER:]
synonym: "poly-L-arginine" EXACT [SUBMITTER:]
synonym: "Polyarginine" EXACT [KEGG COMPOUND:]
synonym: "(C8H18N4O)" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25212-18-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01952 "KEGG COMPOUND"
relationship: is_enantiomer_of CHEBI:53535
is_a: CHEBI:53538

[Term]
id: CHEBI:53535
name: poly(D-arginine)
def: "A polymer composed of repeating D-arginyl units joined via peptide linkages." []
synonym: "poly[(R)-arginine]" EXACT [SUBMITTER:]
synonym: "poly{imino[(1S)-1-(3-carbamimidamidopropyl)-2-oxoethane-1,2-diyl]}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly-D-arginine" EXACT [SUBMITTER:]
synonym: "(C8H18N4O)n" RELATED FORMULA [ChEBI:]
relationship: is_enantiomer_of CHEBI:53534
is_a: CHEBI:53538

[Term]
id: CHEBI:53417
name: poly[N-(2-aminoethyl)glycine]
def: "A polymer composed of repeating 2-[(2-aminoethyl)amino]acetyl units." []
synonym: "poly[iminoethyleneimino(1-oxoethylene)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H8N2O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53224

[Term]
id: CHEBI:53624
name: poly(gamma-benzyl-L-glutamate)
def: "A polymer composed of repeating gamma-benzyl-L-glutamyl units." []
synonym: "Poly(5-benzyl L-glutamate)" EXACT [ChemIDplus:]
synonym: "gamma-Benzyl L-glutamate homopolymer" EXACT [ChemIDplus:]
synonym: "Poly(gamma-(phenylmethyl) L-glutamate)" EXACT [ChemIDplus:]
synonym: "poly(imino{(1S)-1-[3-(benzyloxy)-3-oxopropyl]-2-oxoethane-1,2-diyl})" EXACT IUPAC_NAME [IUPAC:]
synonym: "5-Benzyl L-glutamate polymer" EXACT [ChemIDplus:]
synonym: "Poly(gamma-benzyl-alpha-L-glutamate)" EXACT [ChemIDplus:]
synonym: "Poly(gamma-benzyl glutamate)" EXACT [ChemIDplus:]
synonym: "gamma-poly(benzyl-L-glutamate)" EXACT [SUBMITTER:]
synonym: "PBLG" EXACT [SUBMITTER:]
synonym: "poly(gamma-benzyl-L-glutamate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glutamic acid gamma-benzyl ester polymer" EXACT [ChemIDplus:]
synonym: "Poly(benzyl L-glutamate)" EXACT [ChemIDplus:]
synonym: "gamma-Benzyl L-glutamate polymer" EXACT [ChemIDplus:]
synonym: "poly(benzyl)-L-glutamate" EXACT [SUBMITTER:]
synonym: "poly-gamma-benzyl-L-glutamate" EXACT [SUBMITTER:]
synonym: "gamma-Benzyl-L-glutamic acid polymer" EXACT [ChemIDplus:]
synonym: "(C12H13NO3)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25014-27-1 "CAS Registry Number"
is_a: CHEBI:53224

[Term]
id: CHEBI:13248
name: anilide
def: "Any amide of aniline." []
synonym: "anilides" EXACT [UniProt:]
xref: CiteXplore:6205897 "PubMed citation"
is_a: CHEBI:32988

[Term]
id: CHEBI:23443
name: cyclic amide
synonym: "cyclic amides" EXACT [ChEBI:]
synonym: "cyclic amide" EXACT [ChEBI:]
is_a: CHEBI:32988

[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:32988

[Term]
id: CHEBI:18837
name: (nitroamino)methylformamide
is_a: CHEBI:24079

[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: "Derivatives of phosphinic acids R2P(=O)OH in which 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRDXCFNVTFJMDS-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Beilstein:3104391 "Beilstein Registry Number"
xref: ChemIDplus:17985-98-7 "CAS Registry Number"
is_a: CHEBI:35361
relationship: has_functional_parent CHEBI:37833

[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)." []
synonym: "hydrazides" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrazides" RELATED [ChEBI:]
is_a: CHEBI:51143

[Term]
id: CHEBI:48104
name: sulfonohydrazide
synonym: "sulfonohydrazides" EXACT [ChEBI:]
is_a: CHEBI:35362
is_a: CHEBI:33552

[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
relationship: has_part CHEBI:29785

[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" EXACT [NIST Chemistry WebBook:]
synonym: "Chlorpikrin" EXACT [ChemIDplus:]
synonym: "trichloronitromethane" EXACT [NIST Chemistry WebBook:]
synonym: "chloropicrin" EXACT [ChemIDplus:]
synonym: "Trichlornitromethan" EXACT [NIST Chemistry WebBook:]
synonym: "trichloro(nitro)methane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CCl3NO2" RELATED FORMULA [ChEBI:]
synonym: "ClC(Cl)(Cl)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CCl3NO2/c2-1(3,4)5(6)7" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFHISGNCFUNFFM-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:76-06-2 "CAS Registry Number"
xref: ChemIDplus:1756135 "Beilstein Registry Number"
xref: Gmelin:240197 "Gmelin Registry Number"
xref: ChemIDplus:76-06-2 "CAS Registry Number"
relationship: has_role CHEBI:39277
is_a: CHEBI:35716

[Term]
id: CHEBI:51129
name: nitrohydrocarbon
synonym: "nitrohydrocarbons" EXACT [ChEBI:]
is_a: CHEBI:35716

[Term]
id: CHEBI:7587
name: nitroalkane
synonym: "nitroalkanes" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitroalkane" EXACT [UniProt:]
synonym: "Nitroalkan" EXACT [ChEBI:]
synonym: "Nitroparaffin" EXACT [ChEBI:]
synonym: "Nitroalkane" EXACT [KEGG COMPOUND:]
synonym: "NO2R" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C06058 "KEGG COMPOUND"
is_a: CHEBI:51129

[Term]
id: CHEBI:16268
name: nitroethane
alt_id: CHEBI:7589
alt_id: CHEBI:25554
alt_id: CHEBI:116697
alt_id: CHEBI:14659
def: "A nitroalkane that has formula C2H5NO2." []
synonym: "Nitroethan" EXACT [ChEBI:]
synonym: "1-nitroethane" EXACT [NIST Chemistry WebBook:]
synonym: "nitroethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitroethane" EXACT [KEGG COMPOUND:]
synonym: "nitroethane" EXACT [UniProt:]
synonym: "C2H5NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C2H5NO2" RELATED FORMULA [ChEBI:]
synonym: "CC[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c1-2-3(4)5/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCSAJNNLRCFZED-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1209324 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:79-24-3 "CAS Registry Number"
xref: Gmelin:68639 "Gmelin Registry Number"
xref: KEGG COMPOUND:79-24-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01837 "KEGG COMPOUND"
xref: ChemIDplus:79-24-3 "CAS Registry Number"
is_a: CHEBI:7587

[Term]
id: CHEBI:51130
name: nitroolefin
synonym: "nitroolefins" EXACT [ChEBI:]
is_a: CHEBI:51129

[Term]
id: CHEBI:50376
name: nitroalkene
def: "A compound of the general structure R2C=C(R)-NO2." []
synonym: "nitroalkenes" EXACT [ChEBI:]
is_a: CHEBI:51130

[Term]
id: CHEBI:51131
name: nitroethene
def: "A nitroalkene that has formula C2H3NO2." []
synonym: "nitroethylene" EXACT [NIST Chemistry WebBook:]
synonym: "CH2=CHNO2" EXACT [NIST Chemistry WebBook:]
synonym: "nitroethene" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3NO2" RELATED FORMULA [ChEBI:]
synonym: "C=CN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3NO2/c1-2-3(4)5/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPMXALUWKZHYOV-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:130431 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:3638-64-0 "CAS Registry Number"
xref: ChemIDplus:3638-64-0 "CAS Registry Number"
xref: Beilstein:1209274 "Beilstein Registry Number"
is_a: CHEBI:50376

[Term]
id: CHEBI:51132
name: nitroarene
synonym: "nitroarenes" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2O4/c5-1-3(2-6)4(7)8/h5-6H,1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRZHBAUINPFLED-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:1812063 "Beilstein Registry Number"
xref: UM-BBD:c0644 "UM-BBD compID"
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: "OCNN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N2O3/c4-1-2-3(5)6/h2,4H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEXGCOGOSZPCEK-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0645 "UM-BBD compID"
is_a: CHEBI:25543

[Term]
id: CHEBI:25296
name: methylenedinitramine
def: "A nitramine that has formula CH4N4O4." []
synonym: "MEDINA" EXACT [ChemIDplus:]
synonym: "N,N'-dinitromethanediamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylene dinitramine" EXACT [ChemIDplus:]
synonym: "CH4N4O4" RELATED FORMULA [ChEBI:]
synonym: "O=N(=O)NCNN(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH4N4O4/c6-4(7)2-1-3-5(8)9/h2-3H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSMJRIUFXFAZSY-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0643 "UM-BBD compID"
xref: ChemIDplus:1812518 "Beilstein Registry Number"
xref: ChemIDplus:14168-44-6 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=AGUIVNYEYSCPNI-UHFFFAOYAF" EXACT 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" EXACT [IUPAC:]
synonym: "amidodioxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitramide" EXACT [IUPAC:]
synonym: "nitric amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NO2NH2" EXACT [IUPAC:]
synonym: "H2N2O2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "[H]N([H])N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2N2O2/c1-2(3)4/h1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFDJOSRHYKHMOK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7782-94-7 "CAS Registry Number"
xref: UM-BBD:c0649 "UM-BBD compID"
is_a: CHEBI:25543

[Term]
id: CHEBI:16037
name: 2-nitropropane
alt_id: CHEBI:1226
alt_id: CHEBI:44443
alt_id: CHEBI:19727
alt_id: CHEBI:530992
alt_id: CHEBI:11632
def: "A nitro compound that has formula C3H7NO2." []
synonym: "2-nitropropane" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Nitropropane" EXACT [KEGG COMPOUND:]
synonym: "2-nitropropane" EXACT [UniProt:]
synonym: "C3H7NO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC(C)[N+]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGLBSLMDCBOPQK-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02116 "KEGG COMPOUND"
xref: KEGG COMPOUND:79-46-9 "CAS Registry Number"
xref: ChEBI:c0555 "UM-BBD compID"
is_a: CHEBI:35715
relationship: has_role CHEBI:35703

[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" EXACT [ChEBI:]
is_a: CHEBI:51143
relationship: has_part CHEBI:35801

[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" EXACT [ChEBI:]
synonym: "N-Nitroso amines" EXACT [IUPAC:]
is_a: CHEBI:35800

[Term]
id: CHEBI:34873
name: N-nitrosodiethylamine
alt_id: CHEBI:374889
def: "A nitrosamine that has formula C4H10N2O." []
synonym: "N-Nitrosodiethylamine" EXACT [KEGG COMPOUND:]
synonym: "N,N-diethylnitrosoamine" EXACT [ChemIDplus:]
synonym: "N-ethyl-N-nitrosoethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "DEN" EXACT [NIST Chemistry WebBook:]
synonym: "N,N-diethylnitrosamine" EXACT [ChemIDplus:]
synonym: "1,1-diethyl-2-oxohydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "Diethylnitrosamine" EXACT [KEGG COMPOUND:]
synonym: "NDEA" EXACT [KEGG COMPOUND:]
synonym: "diethylnitrosoamine" EXACT [ChemIDplus:]
synonym: "DANA" EXACT [NIST Chemistry WebBook:]
synonym: "C4H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CCN(CC)N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBNQDOYYEUMPFS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1744991 "Beilstein Registry Number"
xref: KEGG COMPOUND:C14422 "KEGG COMPOUND"
xref: ChemIDplus:55-18-5 "CAS Registry Number"
xref: KEGG COMPOUND:55-18-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:55-18-5 "CAS Registry Number"
is_a: CHEBI:35803
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:35807
name: N-nitrosodimethylamine
alt_id: CHEBI:21778
alt_id: CHEBI:34874
alt_id: CHEBI:290955
def: "A nitrosamine that has formula C2H6N2O." []
synonym: "Dimethylnitrosoamine" EXACT [ChemIDplus:]
synonym: "N-methyl-N-nitrosomethanamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "N-Nitrosodimethylamine" EXACT [ChemIDplus:]
synonym: "1,1-Dimethyl-2-oxohydrazine" EXACT [NIST Chemistry WebBook:]
synonym: "DMN" EXACT [ChemIDplus:]
synonym: "N,N-Dimethylnitrosamine" EXACT [ChemIDplus:]
synonym: "N-Nitrosodimethylamine" EXACT [KEGG COMPOUND:]
synonym: "Dimethylnitrosamine" EXACT [KEGG COMPOUND:]
synonym: "C2H6N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CN(C)N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2O/c1-4(2)3-5/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=UMFJAHHVKNCGLG-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:62-75-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:62-75-9 "CAS Registry Number"
xref: KEGG COMPOUND:62-75-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14704 "KEGG COMPOUND"
is_a: CHEBI:35803
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:50722
name: nitrosoethane
alt_id: CHEBI:50721
alt_id: CHEBI:44495
def: "A nitroso compound that has formula C2H5NO." []
synonym: "C2H5NO" EXACT [NIST Chemistry WebBook:]
synonym: "nitrosoethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "NITROSOETHANE" EXACT [MSDchem:]
synonym: "C2H5NO" RELATED FORMULA [ChEBI:]
synonym: "CCN=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO/c1-2-3-4/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=IFYCAQIXDKZDTB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1519712 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:925-91-7 "CAS Registry Number"
xref: Beilstein:1734619 "Beilstein Registry Number"
xref: ChemIDplus:925-91-7 "CAS Registry Number"
xref: MSDchem:NOE "MSDchem"
is_a: CHEBI:35800

[Term]
id: CHEBI:25234
name: 1-methoxy-N-nitrosodiethylamine
alt_id: CHEBI:374863
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12N2O2/c1-4-7(6-8)5(2)9-3/h5H,4H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DCUKVUVLSDGDEZ-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:61738-03-2 "CAS Registry Number"
xref: ChemIDplus:4368978 "Beilstein Registry Number"
relationship: has_role CHEBI:25435
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]" EXACT [IUPAC:]
synonym: "NF3" EXACT [IUPAC:]
synonym: "trifluoroamine" EXACT [NIST Chemistry WebBook:]
synonym: "nitrogen fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "trifluoroammonia" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F3N/c1-4(2)3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GVGCUCJTUSOZKP-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-54-2 "CAS Registry Number"
xref: Gmelin:1551 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7783-54-2 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "trichloramine" EXACT [NIST Chemistry WebBook:]
synonym: "trichloridonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NCl3]" EXACT [MolBase:]
synonym: "NCl3" EXACT [IUPAC:]
synonym: "Agene" EXACT [ChemIDplus:]
synonym: "trichloroazane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3N" RELATED FORMULA [ChEBI:]
synonym: "ClN(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl3N/c1-4(2)3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEHKBHWEUPXBCW-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:1840 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10025-85-1 "CAS Registry Number"
xref: ChemIDplus:10025-85-1 "CAS Registry Number"
xref: MolBase:1397 "MolBase"
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" EXACT [NIST Chemistry WebBook:]
synonym: "chloro(difluoro)amine" EXACT [IUPAC:]
synonym: "NCl2F" EXACT [IUPAC:]
synonym: "chlorodifluoroamine" EXACT [NIST Chemistry WebBook:]
synonym: "difluorochloroamine" EXACT [NIST Chemistry WebBook:]
synonym: "chlorodifluoroammonia" EXACT [ChemIDplus:]
synonym: "nitrogen chloride difluoride" EXACT [NIST Chemistry WebBook:]
synonym: "ClF2N" RELATED FORMULA [ChEBI:]
synonym: "FN(F)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClF2N/c1-4(2)3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIOUHCMXEAFYSA-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13637-87-1 "CAS Registry Number"
xref: ChemIDplus:13637-87-1 "CAS Registry Number"
xref: Gmelin:259733 "Gmelin Registry Number"
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" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "C2H6N2O2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C\\[N+]([O-])=N\\CO" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJNBRIBHKLJMAG-ARJAWSKDBY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C02390 "KEGG COMPOUND"
xref: KEGG COMPOUND:590-96-5 "CAS Registry Number"
is_a: CHEBI:37390

[Term]
id: CHEBI:17467
name: 4-(dimethylamino)phenylazoxybenzene
alt_id: CHEBI:11941
alt_id: CHEBI:1772
def: "An azoxy compound that has formula C14H15N3O." []
synonym: "N,N-dimethyl-4-(phenyl-ONN-azoxy)aniline" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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-" EXACT InChI [ChEBI:]
synonym: "InChIKey=AVLLFBZLCFQWSX-ICFOKQHNBK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C04291 "KEGG COMPOUND"
is_a: CHEBI:37390

[Term]
id: CHEBI:51865
name: azoxybenzene
synonym: "1,2-diphenyldiazene 1-oxide" EXACT [NIST Chemistry WebBook:]
synonym: "(phenyl-NNO-azoxy)benzene" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphenyldiazene oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Azoxybenzol" EXACT [ChemIDplus:]
synonym: "diphenyldiazene 1-oxide" EXACT [ChemIDplus:]
synonym: "azoxybenzide" EXACT [ChemIDplus:]
synonym: "C12H10N2O" RELATED FORMULA [ChEBI:]
xref: Beilstein:743984 "Beilstein Registry Number"
xref: Patent:DE228722 "Patent"
xref: NIST Chemistry WebBook:495-48-7 "CAS Registry Number"
xref: ChemIDplus:495-48-7 "CAS Registry Number"
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+](=N/c1ccccc1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13-" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAUZCKBSTZFWCT-YPKPFQOOBT" EXACT InChIKey [ChEBI:]
xref: Beilstein:957552 "Beilstein Registry Number"
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+](=N\\c1ccccc1)c2ccccc2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H/b14-13+" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAUZCKBSTZFWCT-BUHFOSPRBB" EXACT InChIKey [ChEBI:]
xref: Beilstein:1841836 "Beilstein Registry Number"
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: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" EXACT [IUPAC:]
synonym: "imidic acids" EXACT IUPAC_NAME [IUPAC:]
synonym: "imidic acids" RELATED [ChEBI:]
synonym: "imidic acid" EXACT [ChEBI:]
is_a: CHEBI:51143
is_a: CHEBI:33241

[Term]
id: CHEBI:50882
name: nitride
synonym: "nitrides" EXACT [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]" EXACT [MolBase:]
synonym: "nitrure de bore" EXACT [ChEBI:]
synonym: "Bornitrid" EXACT [ChEBI:]
synonym: "Elbor" EXACT [ChemIDplus:]
synonym: "nitruro de boro" EXACT [ChEBI:]
synonym: "BN" RELATED FORMULA [ChEBI:]
synonym: "B#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BN/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PZNSFCLAULLKQX-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: MolBase:1645 "MolBase"
xref: NIST Chemistry WebBook:10043-11-5 "CAS Registry Number"
xref: ChemIDplus:10043-11-5 "CAS Registry Number"
xref: Gmelin:216 "Gmelin Registry Number"
is_a: CHEBI:50882

[Term]
id: CHEBI:50872
name: boron nitride nanotube
def: "A nanotube consisting of boron nitride." []
synonym: "BN nanotube" EXACT [ChEBI:]
synonym: "BNNT" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "AlN" RELATED FORMULA [ChEBI:]
synonym: "N#[Al]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al.N" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIGFYZPCRLYGLF-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:13611 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:24304-00-5 "CAS Registry Number"
xref: ChemIDplus:24304-00-5 "CAS Registry Number"
is_a: CHEBI:50882

[Term]
id: CHEBI:50878
name: aluminium nitride nanotube
def: "A nanotube consisting of aluminium nitride." []
synonym: "AlN nanotube" EXACT [ChEBI:]
synonym: "aluminum nitride nanotube" EXACT [ChEBI:]
synonym: "AlN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:50884

[Term]
id: CHEBI:26082
name: phosphorus molecular entity
synonym: "phosphorus molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33302
relationship: has_part CHEBI:28659

[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" EXACT [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" EXACT [IUPAC:]
synonym: "fosfinas primarias" EXACT [IUPAC:]
synonym: "primary phosphines" EXACT IUPAC_NAME [IUPAC:]
synonym: "fosfina primaria" EXACT [IUPAC:]
is_a: CHEBI:35883

[Term]
id: CHEBI:35887
name: methylphosphine
def: "A primary phosphine that has formula CH5P." []
synonym: "MePH2" EXACT [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=1/CH5P/c1-2/h2H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SAWKFRBJGLMMES-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:593-54-4 "CAS Registry Number"
xref: ChemIDplus:593-54-4 "CAS Registry Number"
is_a: CHEBI:35884

[Term]
id: CHEBI:35889
name: ethylphosphine
def: "A primary phosphine that has formula C2H7P." []
synonym: "Ethylphosphin" EXACT [ChEBI:]
synonym: "ethylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "EtPH2" EXACT [ChEBI:]
synonym: "C2H7P" RELATED FORMULA [ChEBI:]
synonym: "CCP" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7P/c1-2-3/h2-3H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JLHMVTORNNQCRM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:593-68-0 "CAS Registry Number"
xref: Beilstein:1730750 "Beilstein Registry Number"
xref: ChemIDplus:593-68-0 "CAS Registry Number"
xref: Gmelin:49122 "Gmelin Registry Number"
is_a: CHEBI:35884

[Term]
id: CHEBI:35891
name: propylphosphine
def: "A primary phosphine that has formula C3H9P." []
synonym: "PrPH2" EXACT [ChEBI:]
synonym: "propylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "n-propylphosphine" EXACT [Patent:]
synonym: "C3H9P" RELATED FORMULA [ChEBI:]
synonym: "CCCP" RELATED SMILES [ChEBI:]
synonym: "InChI=1/C3H9P/c1-2-3-4/h2-4H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNOBHPBYUHDMQF-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:1730775 "Beilstein Registry Number"
xref: Patent:US4721683 "Patent"
xref: Patent:CA1320105 "Patent"
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" EXACT [IUPAC:]
synonym: "fosfinas secundarias" EXACT [IUPAC:]
synonym: "fosfina secundaria" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "dimethylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "Me2PH" EXACT [ChEBI:]
synonym: "C2H7P" RELATED FORMULA [ChEBI:]
synonym: "[H]P(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7P/c1-3-2/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YOTZYFSGUCFUKA-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:676-59-5 "CAS Registry Number"
xref: ChemIDplus:676-59-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "fosfina terciaria" EXACT [IUPAC:]
synonym: "tertiary phosphines" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphines tertiaires" EXACT [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" EXACT [MSDchem:]
synonym: "triethylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "triethylphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEt3" EXACT [ChEBI:]
synonym: "triethylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "triethyl phosphine" EXACT [ChemIDplus:]
synonym: "C6H15P" RELATED FORMULA [ChEBI:]
synonym: "CCP(CC)CC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RXJKFRMDXUJTEX-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MSDchem:3EP "MSDchem"
xref: ChemIDplus:554-70-1 "CAS Registry Number"
xref: Gmelin:2485 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:554-70-1 "CAS Registry Number"
is_a: CHEBI:35886

[Term]
id: CHEBI:30671
name: dimethyl(phenyl)phosphine
def: "A tertiary phosphine that has formula C8H11P." []
synonym: "Me2PPh" EXACT [IUPAC:]
synonym: "dimethylphenylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "[PMe2Ph]" EXACT [IUPAC:]
synonym: "dimethyl(phenyl)phosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C8H11P" RELATED FORMULA [ChEBI:]
synonym: "CP(C)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H11P/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HASCQPSFPAKVEK-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:672-66-2 "CAS Registry Number"
xref: Gmelin:3484 "Gmelin Registry Number"
xref: Beilstein:742064 "Beilstein Registry Number"
is_a: CHEBI:35886

[Term]
id: CHEBI:35890
name: trimethylphosphine
def: "A tertiary phosphine that has formula C3H9P." []
synonym: "Me3P" EXACT [ChEBI:]
synonym: "trimethylphosphine" EXACT [NIST Chemistry WebBook:]
synonym: "trimethylphosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMe3" EXACT [ChEBI:]
synonym: "trimethylphosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "trimethyl phosphine" EXACT [ChemIDplus:]
synonym: "(CH3)3P" EXACT [NIST Chemistry WebBook:]
synonym: "C3H9P" RELATED FORMULA [ChEBI:]
synonym: "CP(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9P/c1-4(2)3/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YWWDBCBWQNCYNR-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:594-09-2 "CAS Registry Number"
xref: ChemIDplus:594-09-2 "CAS Registry Number"
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 derivative
is_a: CHEBI:26082

[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" EXACT [ChEBI:]
synonym: "oxoacids of phosphorus" EXACT [ChEBI:]
synonym: "phosphorus oxoacids" EXACT [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 phosphinic acid that has formula H3O2P." []
synonym: "dihydridohydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH2O(OH)]" EXACT [IUPAC:]
synonym: "H2PO(OH)" EXACT [IUPAC:]
synonym: "dihydridodioxophosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPH2O2" EXACT [IUPAC:]
synonym: "hydrogen dihydridodioxophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PH2(OH)O]" EXACT [MolBase:]
synonym: "Phosphinic acid" EXACT [KEGG COMPOUND:]
synonym: "Hypophosphorous acid" EXACT [KEGG COMPOUND:]
synonym: "H3O2P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OP([H])([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O2P/c1-3-2/h3H2,(H,1,2)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ACVYVLVWPXVTIT-OKIMJQNECY" EXACT InChIKey [ChEBI:]
xref: MolBase:594 "MolBase"
xref: Gmelin:25147 "Gmelin Registry Number"
xref: ChemIDplus:6303-21-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05339 "KEGG COMPOUND"
xref: KEGG COMPOUND:6303-21-5 "CAS Registry Number"
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)]" EXACT [IUPAC:]
synonym: "dihydridohydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPH2O" EXACT [IUPAC:]
synonym: "H3OP" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3OP/c1-2/h1H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYIOLWQRQXDECZ-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:48947 "Gmelin Registry Number"
is_a: CHEBI:33457

[Term]
id: CHEBI:44976
name: phosphonic acid
alt_id: CHEBI:26067
def: "A phosphonic acid that has formula H3O3P." []
synonym: "hydridotrioxophosphoric(2-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPO(OH)2" EXACT [IUPAC:]
synonym: "phosphonic acid" EXACT [ChEBI:]
synonym: "Phosphonsaeure" EXACT [ChEBI:]
synonym: "dihydrogen hydridotrioxophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2PHO3" EXACT [IUPAC:]
synonym: "Phosphonic acid" EXACT [KEGG COMPOUND:]
synonym: "(HO)2HPO" EXACT [NIST Chemistry WebBook:]
synonym: "[PHO(OH)2]" EXACT [IUPAC:]
synonym: "hydridodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OP([H])(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABLZXFCXXLZCGV-KRMADWITCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13598-36-2 "CAS Registry Number"
xref: KEGG COMPOUND:13598-36-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06701 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:13598-36-2 "CAS Registry Number"
xref: Gmelin:1619 "Gmelin Registry Number"
relationship: is_tautomer_of CHEBI:36361
is_a: CHEBI:26069
is_a: CHEBI:33457
relationship: is_conjugate_acid_of CHEBI:33462

[Term]
id: CHEBI:45129
name: methylphosphonic acid
alt_id: CHEBI:45125
alt_id: CHEBI:25332
alt_id: CHEBI:302016
def: "A phosphonic acid that has formula CH5O3P." []
synonym: "methyl phosphonic acid" EXACT [ChemIDplus:]
synonym: "methylphosphonate" EXACT [ChemIDplus:]
synonym: "methylphosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "methanephosphonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "CH5O3P" RELATED FORMULA [ChEBI:]
synonym: "CP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YACKEPLHDIMKIO-IBIRENAJCP" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0692 "UM-BBD compID"
xref: NIST Chemistry WebBook:993-13-5 "CAS Registry Number"
xref: Gmelin:1868 "Gmelin Registry Number"
xref: Beilstein:1739372 "Beilstein Registry Number"
xref: ChemIDplus:993-13-5 "CAS Registry Number"
is_a: CHEBI:26069
relationship: has_functional_parent CHEBI:44976

[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" EXACT [KEGG COMPOUND:]
synonym: "1-Aminomethylphosphonic acid" EXACT [KEGG COMPOUND:]
synonym: "CH6NO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGRVRXRGTBOSHW-ICLDPWEWCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:793599 "Gmelin Registry Number"
xref: ChemIDplus:1066-51-9 "CAS Registry Number"
xref: Beilstein:1701219 "Beilstein Registry Number"
xref: ChEBI:c0136 "UM-BBD compID"
xref: KEGG COMPOUND:1066-51-9 "CAS Registry Number"
xref: KEGG COMPOUND:C11033 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:44976
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" EXACT [KEGG COMPOUND:]
synonym: "2-Aminoethylphosphonate" EXACT [KEGG COMPOUND:]
synonym: "Ciliatine" EXACT [KEGG COMPOUND:]
synonym: "2-aminoethylphosphonate" RELATED [ChEBI:]
synonym: "C2H8NO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQVDJLLNRSOCEL-NUMVZRSTCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C03557 "KEGG COMPOUND"
relationship: has_functional_parent CHEBI:44976
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" EXACT [IUPAC:]
synonym: "dihydroxyoxo-lambda(5)-phosphanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphono" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3P" RELATED FORMULA [ChEBI:]
xref: MSDchem:PHS "MSDchem"
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:26078
relationship: is_substituent_group_from CHEBI:44976

[Term]
id: CHEBI:37588
name: phosphonic acid derivative
synonym: "phosphonic acid derivatives" EXACT [ChEBI:]
is_a: CHEBI:36359
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:26066
name: phosphonate
synonym: "phosphonates" EXACT [ChEBI:]
is_a: CHEBI:37588

[Term]
id: CHEBI:37789
name: inorganic phosphonate
synonym: "inorganic phosphonates" EXACT [ChEBI:]
is_a: CHEBI:26066

[Term]
id: CHEBI:32186
name: technetium-99 medronate
is_a: CHEBI:37789
is_a: CHEBI:26865

[Term]
id: CHEBI:631
name: 1-hydroxy-2-aminoethylphosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:30987
name: 1-aminocyclopropylphosphonic acid
synonym: "NC1(CC1)P(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/f/h5-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKCJTSHOKDLADL-JYEHRPOACS" EXACT InChIKey [ChEBI:]
relationship: has_functional_parent CHEBI:44976
relationship: is_conjugate_acid_of CHEBI:44158

[Term]
id: CHEBI:1159
name: 2-hydroxyethylphosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:1171
name: 2-hydroxypropylphosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:4075
name: D-(1-aminoethyl)phosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:4907
name: etidronic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:5810
name: hydroxymethylphosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:7265
name: 2-dimethylaminoethylphosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:7328
name: 2-methylaminoethylphosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:7347
name: 2-trimethylaminoethylphosphonic acid
relationship: has_functional_parent CHEBI:44976

[Term]
id: CHEBI:2567
name: alendronic acid
alt_id: CHEBI:170674
def: "A phosphonic acid that has formula C4H13NO7P2." []
synonym: "Alendronate" EXACT [KEGG COMPOUND:]
synonym: "acidum alendronicum" EXACT INN [ChemIDplus:]
synonym: "Alendronic acid" EXACT [KEGG COMPOUND:]
synonym: "alendronic acid" RELATED INN [ChemIDplus:]
synonym: "(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)" EXACT IUPAC_NAME [IUPAC:]
synonym: "acido alendronico" EXACT INN [ChemIDplus:]
synonym: "(4-Amino-1-hydroxybutylidene)bisphosphonic acid" EXACT [KEGG COMPOUND:]
synonym: "acide alendronique" EXACT INN [ChemIDplus:]
synonym: "C4H13NO7P2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCC(O)(P(O)(O)=O)P(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7-8,10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGSPWJRAVKPPFI-WMXLOSIUCK" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C07752 "KEGG COMPOUND"
xref: Beilstein:2275403 "Beilstein Registry Number"
xref: ChemIDplus:66376-36-1 "CAS Registry Number"
xref: Patent:BE903519 "Patent"
xref: DrugBank:DB00630 "DrugBank"
xref: Patent:US4705651 "Patent"
is_a: CHEBI:26069
relationship: has_functional_parent CHEBI:44976
relationship: has_role CHEBI:50643
relationship: has_role CHEBI:50646
relationship: is_conjugate_acid_of CHEBI:50647

[Term]
id: CHEBI:26078
name: phosphoric acid
alt_id: CHEBI:299357
def: "A phosphorus oxoacid that has formula H3O4P." []
synonym: "phosphoric acid" EXACT [IUPAC:]
synonym: "Phosphorsaeure" EXACT [ChEBI:]
synonym: "[PO(OH)3]" EXACT [IUPAC:]
synonym: "tetraoxophosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3PO4" EXACT [IUPAC:]
synonym: "orthophosphoric acid" EXACT [NIST Chemistry WebBook:]
synonym: "trihydrogen tetraoxophosphate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O4P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP(=O)(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/f/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBIIXXVUZAFLBC-UGMYVIKVCK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7664-38-2 "CAS Registry Number"
xref: Beilstein:1921286 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7664-38-2 "CAS Registry Number"
xref: Gmelin:2000 "Gmelin Registry Number"
relationship: is_conjugate_acid_of CHEBI:39745
is_a: CHEBI:33457

[Term]
id: CHEBI:26079
name: phosphoric acid derivative
is_a: CHEBI:36359
relationship: has_functional_parent CHEBI:26078

[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" EXACT [IUPAC:]
synonym: "dioxido[phosphato(2-)-kappa(2)O,O']uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen uranyl phosphate" EXACT [UM-BBD:]
synonym: "dioxidouranium(2+) hydrogenphosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxouranium(2+) hydrogenphosphate" EXACT [IUPAC:]
synonym: "HO6PU" RELATED FORMULA [ChEBI:]
synonym: "OP1(=O)O[U](=O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O4P.2O.U/c1-5(2,3)4;;;/h(H3,1,2,3,4);;;/q;;;+2/p-2/fHO4P.2O.U/h1H;;;/q-2;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKRQKXFTLBQFGH-XGJMVPMLCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:18433-48-2 "CAS Registry Number"
xref: Gmelin:154370 "Gmelin Registry Number"
xref: Gmelin:195994 "Gmelin Registry Number"
xref: UM-BBD:c0730 "UM-BBD compID"
is_a: CHEBI:24838
relationship: has_role CHEBI:35703
is_a: CHEBI:37587

[Term]
id: CHEBI:15907
name: phosphoramidic acid
alt_id: CHEBI:26077
alt_id: CHEBI:8161
alt_id: CHEBI:299823
def: "A phosphoric acid derivative that has formula H4NO3P." []
synonym: "H2NH2PO3" EXACT [ChEBI:]
synonym: "phosphoramidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(NH2)O(OH)2]" EXACT [IUPAC:]
synonym: "amidodihydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amidophosphoric acid" EXACT [KEGG COMPOUND:]
synonym: "Phosphoramidic acid" EXACT [KEGG COMPOUND:]
synonym: "H4NO3P" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/f/h2-3H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTMHPRAIXMAOOB-MSTSDFGSCT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:2817-45-0 "CAS Registry Number"
xref: KEGG COMPOUND:C02306 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:29920
is_a: CHEBI:26079

[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-)" EXACT [ChemIDplus:]
synonym: "amidophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "amidotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(NH2)O3](2-)" EXACT [IUPAC:]
synonym: "phosphoramidate" EXACT [UniProt:]
synonym: "phosphoric amide" EXACT [ChEBI:]
synonym: "H2NO3P" RELATED FORMULA [ChEBI:]
synonym: "NP([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-2/fH2NO3P/h1H2/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTMHPRAIXMAOOB-CVFGTVDLCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22638-09-1 "CAS Registry Number"
xref: ChEBI:C02306 "KEGG COMPOUND"
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]" EXACT [IUPAC:]
synonym: "selenophosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O3PSe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OP(O)(O)=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRPHGDYSKGJTKZ-UGMYVIKVCJ" EXACT 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:16838
name: polyphosphate
alt_id: CHEBI:8315
alt_id: CHEBI:18842
alt_id: CHEBI:14861
is_a: CHEBI:26197

[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
alt_id: CHEBI:212480
def: "A thiophosphate that has formula C5H15N2O3PS." []
synonym: "amifostine" RELATED INN [ChemIDplus:]
synonym: "amifostina" EXACT INN [ChEBI:]
synonym: "Ethyol" EXACT BRAND_NAME [DrugBank:]
synonym: "S-{2-[(3-aminopropyl)amino]ethyl} dihydrogen thiophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Amifostine" EXACT [KEGG COMPOUND:]
synonym: "amifostinum" EXACT INN [ChEBI:]
synonym: "WR-1065" EXACT [DrugBank:]
synonym: "C5H15N2O3PS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "NCCCNCCSP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKOQGQFVAUAYPM-DEPUQRHOCN" EXACT InChIKey [ChEBI:]
xref: Patent:US3892824 "Patent"
xref: ChemIDplus:20537-88-6 "CAS Registry Number"
xref: KEGG COMPOUND:C06819 "KEGG COMPOUND"
xref: DrugBank:DB01143 "DrugBank"
xref: Beilstein:2088122 "Beilstein Registry Number"
relationship: has_role CHEBI:50266
relationship: has_role CHEBI:50267
is_a: CHEBI:37511

[Term]
id: CHEBI:37853
name: phosphate salt
synonym: "Phosphatsalz" EXACT [ChEBI:]
synonym: "phosphate salt" EXACT [ChEBI:]
synonym: "phosphate salts" EXACT [ChEBI:]
synonym: "Phosphatsalze" EXACT [ChEBI:]
is_a: CHEBI:26020

[Term]
id: CHEBI:48497
name: imidodiphosphate
synonym: "imidodiphosphates" EXACT [ChEBI:]
is_a: CHEBI:26020
relationship: has_functional_parent CHEBI:528012

[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" EXACT [MSDchem:]
synonym: "phosphorofluoridate" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoridotrioxidophosphate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoridophosphate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PFO3](2-)" EXACT [ChEBI:]
synonym: "Fluorophosphate" EXACT [ChemIDplus:]
synonym: "FO3P" RELATED FORMULA [ChEBI:]
synonym: "[O-]P([O-])(F)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2/fFO3P/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWYMPOCYEZONEA-RZHIMYDOCV" EXACT InChIKey [ChEBI:]
xref: MSDchem:FPO "MSDchem"
xref: ChemIDplus:15181-43-8 "CAS Registry Number"
xref: Gmelin:49410 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "[PFO(OH)2]" EXACT [ChEBI:]
synonym: "phosphorofluoridic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Monofluorophosphoric acid" EXACT [ChemIDplus:]
synonym: "H2FO3P" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(F)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DWYMPOCYEZONEA-IBIRENAJCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:100863 "Gmelin Registry Number"
xref: ChemIDplus:13537-32-1 "CAS Registry Number"
is_a: CHEBI:24062
is_a: CHEBI:26079

[Term]
id: CHEBI:38947
name: dithiodiphosphoric acid
def: "A phosphoric acid derivative that has formula H4O5P2S2." []
synonym: "bis(thiopyrophosphoric acid)" EXACT [ChemIDplus:]
synonym: "dithiodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O5P2S2" RELATED FORMULA [ChemIDplus:]
synonym: "OP(O)(=S)OP(O)(O)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O5P2S2/c1-6(2,8)5-7(3,4)9/h(H2,1,2,8)(H2,3,4,9)/f/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CIFZCCWGXMYJEU-YDJAZSGFCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:36558-41-5 "CAS Registry Number"
is_a: CHEBI:26079
relationship: has_role CHEBI:22587

[Term]
id: CHEBI:32958
name: phosphate group
synonym: "(HO)2P(O)-O-" EXACT [IUPAC:]
synonym: "phosphonooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "-O-P(O)(OH)2" EXACT [IUPAC:]
synonym: "H2O4P" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:26078
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
relationship: is_substituent_group_from CHEBI:26078

[Term]
id: CHEBI:29263
name: hypodiphosphoric acid
def: "A phosphorus oxoacid that has formula H4O6P2." []
synonym: "hypophosphoric acid" EXACT [IUPAC:]
synonym: "H4P2O6" EXACT [IUPAC:]
synonym: "[(HO)2P(O)P(O)(OH)2]" EXACT [IUPAC:]
synonym: "bis[dihydroxidooxidophosphorus](P--P)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Unterdiphosphorsaeure" EXACT [ChEBI:]
synonym: "hypodiphosphoric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4O6P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)P(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O6P2/c1-7(2,3)8(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TVZISJTYELEYPI-DLYQCVMXCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:130871 "Gmelin Registry Number"
xref: ChemIDplus:7803-60-3 "CAS Registry Number"
is_a: CHEBI:33457

[Term]
id: CHEBI:36359
name: phosphorus oxoacid derivative
synonym: "phosphorus oxoacid derivative" EXACT [ChEBI:]
is_a: CHEBI:33241
relationship: has_functional_parent CHEBI:33457
is_a: CHEBI:36360

[Term]
id: CHEBI:48135
name: organic phosphite
synonym: "organic phosphites" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:36361
is_a: CHEBI:36359

[Term]
id: CHEBI:36361
name: phosphorous acid
alt_id: CHEBI:29196
alt_id: CHEBI:26081
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" EXACT [IUPAC:]
synonym: "trihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "[P(OH)3]" EXACT [IUPAC:]
synonym: "phosphorige Saeure" EXACT [ChEBI:]
synonym: "H3PO3" EXACT [IUPAC:]
synonym: "trioxophosphoric(3-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3PO3" EXACT [NIST Chemistry WebBook:]
synonym: "H3O3P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3P/c1-4(2)3/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OJMIONKXNSYLSR-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10294-56-1 "CAS Registry Number"
xref: Gmelin:164068 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10294-56-1 "CAS Registry Number"
relationship: is_conjugate_acid_of CHEBI:29258
relationship: is_tautomer_of CHEBI:44976
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]" EXACT [IUPAC:]
synonym: "HOPO" EXACT [ChEBI:]
synonym: "hydroxidooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2P" RELATED FORMULA [ChEBI:]
synonym: "OP=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO2P/c1-3-2/h(H,1,2)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQZXNSPRSGFJLY-OKIMJQNECD" EXACT InChIKey [ChEBI:]
xref: Gmelin:1068 "Gmelin Registry Number"
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](.)" EXACT [ChEBI:]
synonym: "(HO)2PO2(.)" EXACT [IUPAC:]
synonym: "H2O4P" RELATED FORMULA [ChEBI:]
synonym: "[H]OP([O])(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4P/c1-5(2,3)4/h(H2,1,2,3)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FPENSXCWDDOFJI-KRMADWITCA" EXACT 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]" EXACT [IUPAC:]
synonym: "mu-peroxido-bis(dihydroxidooxidophosphorus)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H4P2O8" EXACT [IUPAC:]
synonym: "H4O8P2" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)OOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUGJFLYPGQISPX-DLYQCVMXCM" EXACT 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)]" EXACT [IUPAC:]
synonym: "H3PO5" EXACT [IUPAC:]
synonym: "H3O5P" RELATED FORMULA [ChEBI:]
synonym: "OOP(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPNNOLHYOHFJKL-IBIRENAJCE" EXACT 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]" EXACT [IUPAC:]
synonym: "hydridodihydroxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2PHO2" EXACT [IUPAC:]
synonym: "H3O2P" RELATED FORMULA [ChEBI:]
synonym: "[H]P(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O2P/c1-3-2/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRBCRPZXSCBRTK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:46612
name: phosphorothioic acid
synonym: "H3PO3S" EXACT [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" EXACT [IUPAC:]
synonym: "phosphorothioic O,O,O-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophosphoric  O,O,O-acid" EXACT [IUPAC:]
synonym: "H3O3PS" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(O)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYYWUUFWQRZTIU-UGMYVIKVCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:184594 "Gmelin Registry Number"
is_a: CHEBI:46612
relationship: is_tautomer_of CHEBI:46613

[Term]
id: CHEBI:32412
name: phosphorothioyl group
synonym: "thiophosphoryl" EXACT [IUPAC:]
synonym: "phosphorothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">P(S)-" EXACT [IUPAC:]
synonym: "PS" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:46611
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" EXACT [ChemIDplus:]
synonym: "thiophosphoric acid" RELATED [ChemIDplus:]
synonym: "P(O)(OH)2(SH)" EXACT [IUPAC:]
synonym: "dihydroxidooxidosulfanidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "monothiophosphoric acid" EXACT [ChemIDplus:]
synonym: "phosphorothioic O,O,S-acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiophosphoric  O,O,S-acid" EXACT [IUPAC:]
synonym: "H3O3PS" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(S)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-2,5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYYWUUFWQRZTIU-GHULBPAFCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13598-51-1 "CAS Registry Number"
xref: Gmelin:200581 "Gmelin Registry Number"
is_a: CHEBI:46612
relationship: is_tautomer_of CHEBI:46611

[Term]
id: CHEBI:528012
name: imidodiphosphoric acid
alt_id: CHEBI:39873
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3O2PS/c1-3(2)4/h3H,(H2,1,2,4)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUWGSUOSJRCEIV-KRMADWITCU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33457

[Term]
id: CHEBI:32413
name: phosphonothioyl group
synonym: "hydro(thiophosphoryl)" EXACT [IUPAC:]
synonym: ">PH(S)" EXACT [IUPAC:]
synonym: "phosphonothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HPS" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:50151
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKBSYAOOLDJWIB-DLYQCVMXCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:185142 "Gmelin Registry Number"
is_a: CHEBI:50425
is_a: CHEBI:33457

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GOJNABIZVJCYFL-TULZNQERCS" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0691 "UM-BBD compID"
xref: Beilstein:1736964 "Beilstein Registry Number"
xref: ChemIDplus:3283-12-3 "CAS Registry Number"
xref: Gmelin:277809 "Gmelin Registry Number"
is_a: CHEBI:26044

[Term]
id: CHEBI:37832
name: diphenylphosphinic acid
def: "A phosphinic acid that has formula C12H11O2P." []
synonym: "Hydroxydiphenylphosphine oxide" EXACT [ChemIDplus:]
synonym: "diphenylphosphinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H11O2P" RELATED FORMULA [ChemIDplus:]
synonym: "OP(=O)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H11O2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,13,14)/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEQVQKJCLJBTKZ-NDKGDYFDCI" EXACT InChIKey [ChEBI:]
xref: Beilstein:2804567 "Beilstein Registry Number"
xref: ChemIDplus:1707-03-5 "CAS Registry Number"
is_a: CHEBI:26044

[Term]
id: CHEBI:37833
name: P,P-diphenylphosphinimidic amide
synonym: "P,P-diphenylphosphinimidic amide" EXACT IUPAC_NAME [IUPAC:]
synonym: "C12H13N2P" RELATED FORMULA [ChEBI:]
synonym: "NP(=N)(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H13N2P/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H3,13,14)/f/h13H,14H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SCTLOBNXCWHAJH-XHNVSEPUCA" EXACT InChIKey [ChEBI:]
xref: Beilstein:3050112 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:37832

[Term]
id: CHEBI:52136
name: phosphinothricin
alt_id: CHEBI:8139
alt_id: CHEBI:585932
alt_id: CHEBI:45066
def: "A phosphinic acid that has formula C5H12NO4P." []
synonym: "3-Amino-3-carboxypropylmethylphosphinic acid" EXACT [ChemIDplus:]
synonym: "glufosinate" EXACT [ChemIDplus:]
synonym: "DL-2-Amino-4-(methylphosphino)butanoic acid" EXACT [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" EXACT [KEGG COMPOUND:]
synonym: "PHOSPHINOTHRICIN" EXACT [MSDchem:]
synonym: "C5H12NO4P" RELATED FORMULA [ChEBI:]
synonym: "CP(O)(=O)CCC(N)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IAJOBQBIJHVGMQ-AUDIXQRPCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:51276-47-2 "CAS Registry Number"
xref: Beilstein:2209267 "Beilstein Registry Number"
xref: KEGG COMPOUND:51276-47-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05042 "KEGG COMPOUND"
xref: MSDchem:PPQ "MSDchem"
is_a: CHEBI:26044
relationship: has_role CHEBI:24527


[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" EXACT BRAND_NAME [SUBMITTER:]
synonym: "2-Chloraethyl-phosphonsaeure" EXACT [ChemIDplus:]
synonym: "2-Cepa" EXACT [ChemIDplus:]
synonym: "(2-chloroethyl)phosphonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethylphosphonic acid" EXACT [ChemIDplus:]
synonym: "2-Chloroethanephosphonic acid" EXACT [ChemIDplus:]
synonym: "Acide chloro-2-ethyl-phosphonique" EXACT [ChemIDplus:]
synonym: "C2H6ClO3P" RELATED FORMULA [ChEBI:]
synonym: "OP(O)(=O)CCCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/f/h4-5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UDPGUMQDCGORJQ-NUMVZRSTCH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16672-87-0 "CAS Registry Number"
xref: Beilstein:1751208 "Beilstein Registry Number"
xref: ChemIDplus:16672-87-0 "CAS Registry Number"
xref: Gmelin:745885 "Gmelin Registry Number"
is_a: CHEBI:26069
relationship: has_role CHEBI:26155

[Term]
id: CHEBI:37349
name: phosphorus oxide
synonym: "phosphorus oxides" EXACT [ChEBI:]
synonym: "oxides of phosphorus" EXACT [ChEBI:]
is_a: CHEBI:26082

[Term]
id: CHEBI:37372
name: tetraphosphorus hexaoxide
def: "A phosphorus oxide that has formula O6P4." []
synonym: "Phosphortrioxid" EXACT [ChEBI:]
synonym: "tetraphosphorus hexaoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus oxide" RELATED [NIST Chemistry WebBook:]
synonym: "P4O6" EXACT [IUPAC:]
synonym: "(P2O3)2" EXACT [ChEBI:]
synonym: "Phosphor(III)-oxid" EXACT [ChEBI:]
synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(III) oxide" EXACT [IUPAC:]
synonym: "2,4,6,8,9,10-hexaoxa-1,3,5,7-tetraphosphatricyclo[3.3.1.1(3,7)]decane" EXACT [NIST Chemistry WebBook:]
synonym: "O6P4" RELATED FORMULA [ChEBI:]
synonym: "o1p2op3op1op(o2)o3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O6P4/c1-7-2-9-4-8(1)5-10(3-7)6-9" EXACT InChI [ChEBI:]
synonym: "InChIKey=VSAISIQCTGDGPU-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12440-00-5 "CAS Registry Number"
xref: Gmelin:26856 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10248-58-5 "CAS Registry Number"
xref: ChemIDplus:12440-00-5 "CAS Registry Number"
is_a: CHEBI:37349

[Term]
id: CHEBI:37376
name: tetraphosphorus decaoxide
def: "A phosphorus oxide that has formula O10P4." []
synonym: "phosphoric anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "P4O10" EXACT [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" EXACT [ChEBI:]
synonym: "phosphorus(V) oxide" EXACT [IUPAC:]
synonym: "phosphorus pentoxide" EXACT [NIST Chemistry WebBook:]
synonym: "tricyclo[3.3.1.1(3,7)]tetraphosphoxane 1,3,5,7-tetraoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "diphosphorus pentoxide" EXACT [NIST Chemistry WebBook:]
synonym: "Phosphorpentoxid" EXACT [ChEBI:]
synonym: "Phosphor(V)-oxid" EXACT [ChEBI:]
synonym: "(P2O5)2" EXACT [NIST Chemistry WebBook:]
synonym: "O10P4" RELATED FORMULA [ChEBI:]
synonym: "O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O10P4/c1-11-5-12(2)8-13(3,6-11)10-14(4,7-11)9-12" EXACT InChI [ChEBI:]
synonym: "InChIKey=DLYUQMMRRRQYAE-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:4221 "Gmelin Registry Number"
xref: ChemIDplus:16752-60-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:16752-60-6 "CAS Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "OP" RELATED FORMULA [ChEBI:]
synonym: "[O+]#P" EXACT SMILES [ChEBI:]
synonym: "InChI=1/OP/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWAFMGZRZPLCGM-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:48948 "Gmelin Registry Number"
is_a: CHEBI:37349

[Term]
id: CHEBI:50536
name: phosphorus coordination entity
synonym: "phosphorus coordination entity" EXACT [ChEBI:]
synonym: "phosphorus coordination entities" EXACT [ChEBI:]
synonym: "phosphorus coordination compounds" EXACT [ChEBI:]
is_a: CHEBI:36562
is_a: CHEBI:26082

[Term]
id: CHEBI:37378
name: phosphorus halide
synonym: "phosphorus halides" EXACT [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]" EXACT [MolBase:]
synonym: "pentachloridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus(V) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus pentachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "PCl5" EXACT [ChEBI:]
synonym: "Cl5P" RELATED FORMULA [ChEBI:]
synonym: "ClP(Cl)(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl5P/c1-6(2,3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=UHZYTMXLRWXGPK-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:2622 "Gmelin Registry Number"
xref: MolBase:469 "MolBase"
xref: NIST Chemistry WebBook:10026-13-8 "CAS Registry Number"
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]" EXACT [IUPAC:]
synonym: "PF5" EXACT [IUPAC:]
synonym: "F5P" RELATED FORMULA [ChEBI:]
synonym: "FP(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F5P/c1-6(2,3,4)5" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBCUTHMOOONNBS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7647-19-0 "CAS Registry Number"
xref: Gmelin:2397 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7647-19-0 "CAS Registry Number"
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]" EXACT [MolBase:]
synonym: "PF3" EXACT [IUPAC:]
synonym: "phosphorus trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluoridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "F3P" RELATED FORMULA [ChEBI:]
synonym: "FP(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F3P/c1-4(2)3" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKFBZNUBXWCCHG-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-55-3 "CAS Registry Number"
xref: Gmelin:1632 "Gmelin Registry Number"
xref: MolBase:466 "MolBase"
xref: NIST Chemistry WebBook:7783-55-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "trichloridophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichlorophosphane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[PCl3]" EXACT [MolBase:]
synonym: "phosphorus trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3P" RELATED FORMULA [ChEBI:]
synonym: "ClP(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl3P/c1-4(2)3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAIAAWCVCHQXDN-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1869 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7719-12-2 "CAS Registry Number"
xref: MolBase:358 "MolBase"
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](-)" EXACT [ChEBI:]
synonym: "tetrafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PF4(-)" EXACT [IUPAC:]
synonym: "PF4-" EXACT [NIST Chemistry WebBook:]
synonym: "F4P" RELATED FORMULA [ChEBI:]
synonym: "F[P-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F4P/c1-5(2,3)4/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GAKJPRUKTVKWNX-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:323688 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:25443-47-4 "CAS Registry Number"
is_a: CHEBI:37378

[Term]
id: CHEBI:30201
name: hexafluorophosphate(1-)
alt_id: CHEBI:403349
def: "A phosphorus halide that has formula F6P." []
synonym: "hexafluoridophosphate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PF6(-)" EXACT [IUPAC:]
synonym: "[PF6](-)" EXACT [IUPAC:]
synonym: "hexafluoro-lambda(5)-phosphanuide" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6P" RELATED FORMULA [ChEBI:]
synonym: "F[P-](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F6P/c1-7(2,3,4,5)6/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJQLCJWAZJINEB-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:2704 "Gmelin Registry Number"
is_a: CHEBI:37378

[Term]
id: CHEBI:30336
name: phosphoryl trichloride
def: "A phosphorus coordination entity that has formula Cl3OP." []
synonym: "Phosphorylchlorid" EXACT [ChEBI:]
synonym: "[PCl3O]" EXACT [IUPAC:]
synonym: "phosphorus trichloride oxide" EXACT [IUPAC:]
synonym: "Phosphoroxychlorid" EXACT [ChEBI:]
synonym: "Phosphortrichloridoxid" EXACT [ChEBI:]
synonym: "phosphorus oxychloride" EXACT [NIST Chemistry WebBook:]
synonym: "phosphoryl trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "POCl3" EXACT [NIST Chemistry WebBook:]
synonym: "phosphoric trichloride" EXACT [NIST Chemistry WebBook:]
synonym: "phosphoryl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "phosphorus(V) trichloride oxide" EXACT [NIST Chemistry WebBook:]
synonym: "trichloridooxidophosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichlorure de phosphoryle" EXACT [ChEBI:]
synonym: "Phosphoroxidchlorid" EXACT [ChEBI:]
synonym: "Cl3OP" RELATED FORMULA [ChEBI:]
synonym: "ClP(Cl)(Cl)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl3OP/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHXFXVLFKHQFAL-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MolBase:472 "MolBase"
xref: Gmelin:2272 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10025-87-3 "CAS Registry Number"
is_a: CHEBI:50536

[Term]
id: CHEBI:22632
name: arsenic molecular entity
synonym: "arsenic molecular entity" EXACT [ChEBI:]
synonym: "arsenic molecular entities" EXACT [ChEBI:]
synonym: "arsenic compounds" EXACT [ChEBI:]
is_a: CHEBI:33302
relationship: has_part CHEBI:27563

[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" EXACT [ChEBI:]
is_a: CHEBI:22632

[Term]
id: CHEBI:48765
name: dimethylarsinic acid
alt_id: CHEBI:48764
alt_id: CHEBI:29839
def: "An organoarsenic compound that has formula C2H7AsO2." []
synonym: "CACODYLIC ACID" EXACT [MSDchem:]
synonym: "[As(CH3)2O(OH)]" EXACT [ChEBI:]
synonym: "dimethylarsinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Kakodylsaeure" EXACT [ChEBI:]
synonym: "Me2As(=O)OH" EXACT [IUPAC:]
synonym: "C2H7AsO2" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGGXGZAMXPVRFZ-JLSKMEETCG" EXACT InChIKey [ChEBI:]
xref: MSDchem:CAD "MSDchem"
xref: NIST Chemistry WebBook:75-60-5 "CAS Registry Number"
xref: ChemIDplus:1736965 "Beilstein Registry Number"
xref: Gmelin:130562 "Gmelin Registry Number"
xref: ChemIDplus:75-60-5 "CAS Registry Number"
is_a: CHEBI:33406
relationship: has_functional_parent CHEBI:29840
relationship: is_conjugate_acid_of CHEBI:16223

[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)]" EXACT [ChEBI:]
synonym: "Me2AsOH" EXACT [ChEBI:]
synonym: "dimethylarsinous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7AsO" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7AsO/c1-3(2)4/h4H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=VDEGQTCMQUFPFH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChEBI:c0773 "UM-BBD compID"
xref: Beilstein:1730818 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "o-phenylenebis(dimethylarsine)" EXACT [IUPAC:]
synonym: "1,2-phenylenebis(dimethylarsane)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,2-phenylenebis(dimethylarsine)" EXACT [IUPAC:]
synonym: "2-Phenylene-bis-dimethylarsine" EXACT [ChemIDplus:]
synonym: "C10H16As2" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)c1ccccc1[As](C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16As2/c1-11(2)9-7-5-6-8-10(9)12(3)4/h5-8H,1-4H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HUBWRAMPQVYBRS-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13246-32-7 "CAS Registry Number"
xref: Gmelin:3780 "Gmelin Registry Number"
xref: Beilstein:2937031 "Beilstein Registry Number"
is_a: CHEBI:33406

[Term]
id: CHEBI:22638
name: organoarsonic acid
relationship: has_functional_parent CHEBI:29850
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" EXACT [ChemIDplus:]
synonym: "monomethylarsonic acid" EXACT [ChemIDplus:]
synonym: "Methylarsonic acid" EXACT [KEGG COMPOUND:]
synonym: "MeAsO(OH)2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYPPRTNMGCREIM-ICLDPWEWCI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1739373 "Beilstein Registry Number"
xref: Gmelin:1316748 "Gmelin Registry Number"
xref: ChemIDplus:124-58-3 "CAS Registry Number"
xref: KEGG COMPOUND:C07294 "KEGG COMPOUND"
xref: KEGG COMPOUND:124-58-3 "CAS Registry Number"
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:49476
alt_id: CHEBI:358234
alt_id: CHEBI:29859
def: "An organoarsonic acid that has formula C6H8AsNO3." []
synonym: "(p-aminophenyl)arsonic acid" EXACT [ChEBI:]
synonym: "4-AMINOPHENYLARSONIC ACID" EXACT [MSDchem:]
synonym: "4-arsanilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "atoxylic acid" EXACT [ChemIDplus:]
synonym: "p-arsanilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "arsanilic acid" EXACT [NIST Chemistry WebBook:]
synonym: "4-Aminophenylarsonsaeure" EXACT [ChEBI:]
synonym: "Arsanilsaeure" EXACT [ChEBI:]
synonym: "4-aminobenzenearsonic acid" EXACT [ChemIDplus:]
synonym: "(4-aminophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8AsNO3" RELATED FORMULA [ChEBI:]
synonym: "Nc1ccc(cc1)[As](O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKNKHVGWJDPIRJ-XMBMESGPCZ" EXACT InChIKey [ChEBI:]
xref: MSDchem:ASR "MSDchem"
xref: Gmelin:406354 "Gmelin Registry Number"
xref: ChemIDplus:98-50-0 "CAS Registry Number"
xref: ChemIDplus:1102334 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:98-50-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "arsonoacetic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Arsonoacetate" EXACT [KEGG COMPOUND:]
synonym: "C2H5AsO5" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC(=O)C[As](O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/f/h4,6-7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIYRQHPXBLWQRE-HPEAKAIJCN" EXACT InChIKey [ChEBI:]
xref: Beilstein:1764356 "Beilstein Registry Number"
xref: ChemIDplus:107-38-0 "CAS Registry Number"
xref: ChEBI:c0524 "UM-BBD compID"
xref: KEGG COMPOUND:107-38-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06550 "KEGG COMPOUND"
is_a: CHEBI:22638

[Term]
id: CHEBI:29851
name: phenylarsonic acid
alt_id: CHEBI:411435
def: "An arsonic acid that has formula C6H7AsO3." []
synonym: "benzenearsonic acid" EXACT [NIST Chemistry WebBook:]
synonym: "phenylarsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "monophenylarsonic acid" EXACT [ChemIDplus:]
synonym: "PhAsO(OH)2" EXACT [IUPAC:]
synonym: "C6H7AsO3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)(=O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)/f/h8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVKZSFMYNWRPJX-DEPUQRHOCO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:98-05-5 "CAS Registry Number"
xref: ChemIDplus:2935741 "Beilstein Registry Number"
xref: Gmelin:131185 "Gmelin Registry Number"
xref: ChemIDplus:98-05-5 "CAS Registry Number"
is_a: CHEBI:22638
is_a: CHEBI:50955

[Term]
id: CHEBI:35817
name: roxarsone
synonym: "roxarson" EXACT INN [ChemIDplus:]
synonym: "roxarsonum" EXACT INN [ChemIDplus:]
synonym: "(4-hydroxy-3-nitrophenyl)arsonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "3-nitro-4-hydroxybenzenearsonic acid" EXACT [ChemIDplus:]
synonym: "2-nitro-1-hydroxybenzene-4-arsonic acid" EXACT [ChemIDplus:]
synonym: "roxarsone" RELATED INN [ChemIDplus:]
synonym: "3-nitro-4-hydroxyphenylarsonic acid" EXACT [ChemIDplus:]
synonym: "Ren-O-Sal" EXACT BRAND_NAME [ChemIDplus:]
synonym: "NSC-2101" EXACT [ChemIDplus:]
synonym: "C6H6AsNO6" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(cc1N(=O)=O)[As](O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)/f/h10-11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMVJITFPVVRMHC-PZWAIHAUCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:121-19-7 "CAS Registry Number"
xref: ChemIDplus:1976533 "Beilstein Registry Number"
xref: Gmelin:1221211 "Gmelin Registry Number"
xref: Patent:DE224953 "Patent"
relationship: has_functional_parent CHEBI:29851
relationship: has_role CHEBI:35818

[Term]
id: CHEBI:50956
name: organoarsonic acid anion
synonym: "organoarsonic acid anions" EXACT [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-)" EXACT [ChEBI:]
synonym: "[As(CH3)O3](2-)" EXACT [ChEBI:]
synonym: "methylarsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "methylarsonate" RELATED [UniProt:]
synonym: "CH3AsO3" RELATED FORMULA [ChEBI:]
synonym: "C[As]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-2/fCH3AsO3/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYPPRTNMGCREIM-QREXWEOPCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:324080 "Gmelin Registry Number"
xref: ChEBI:C07294 "KEGG COMPOUND"
xref: ChEBI:c0752 "UM-BBD compID"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)/p-1/fC6H7AsNO3/h9H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XKNKHVGWJDPIRJ-WHORNQLACM" EXACT InChIKey [ChEBI:]
xref: Gmelin:327879 "Gmelin Registry Number"
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)](-)" EXACT [ChEBI:]
synonym: "MeAsO2(OH)(-)" EXACT [ChEBI:]
synonym: "hydrogen methylarsonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH4AsO3" RELATED FORMULA [ChEBI:]
synonym: "C[As](O)([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1/fCH4AsO3/h3H/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYPPRTNMGCREIM-KJGAKXHLCR" EXACT 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]2[As]([As]2c3ccc(O)c(N)c3)c4ccc(O)c(N)c4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ONVRGHLGSHUFDY-UHFFFAOYAT" EXACT 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]2[As]([As]([As]([As]2c3ccc(O)c(N)c3)c4ccc(O)c(N)c4)c5ccc(O)c(N)c5)c6ccc(O)c(N)c6" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=QKDVYBBXPCCURL-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33406

[Term]
id: CHEBI:33407
name: arsenic oxoacid
synonym: "oxoacids of arsenic" EXACT [ChEBI:]
synonym: "arsenic oxoacids" EXACT [ChEBI:]
synonym: "arsenic oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33408
is_a: CHEBI:22632

[Term]
id: CHEBI:18231
name: arsenic acid
alt_id: CHEBI:22631
alt_id: CHEBI:2843
def: "An arsenic oxoacid that has formula AsH3O4." []
synonym: "tetraoxoarsenic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsoric acid" EXACT [IUPAC:]
synonym: "H3AsO4" EXACT [IUPAC:]
synonym: "trihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsO(OH)3]" EXACT [IUPAC:]
synonym: "trihydrogen tetraoxoarsenate" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic acid" EXACT [IUPAC:]
synonym: "Orthoarsenic acid" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/f/h2-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DJHGAFSJWGLOIV-AHTNDGLTCQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:2294 "Gmelin Registry Number"
xref: ChemIDplus:7778-39-4 "CAS Registry Number"
xref: KEGG COMPOUND:7778-39-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01478 "KEGG COMPOUND"
is_a: CHEBI:33407
relationship: is_conjugate_acid_of CHEBI:48600

[Term]
id: CHEBI:49900
name: arsenous acid
alt_id: CHEBI:22635
alt_id: CHEBI:49899
def: "An arsenic oxoacid that has formula AsH3O3." []
synonym: "H3AsO3" EXACT [IUPAC:]
synonym: "trihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenous acid" EXACT [ChEBI:]
synonym: "As(OH)3" EXACT [IUPAC:]
synonym: "trihydrogen trioxoarsenate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenous acid" EXACT [IUPAC:]
synonym: "[As(OH)3]" EXACT [IUPAC:]
synonym: "arsorous acid" EXACT [IUPAC:]
synonym: "trioxoarsenic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "TRIHYDROXYARSENITE(III)" EXACT [MSDchem:]
synonym: "AsH3O3" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O3/c2-1(3)4/h2-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GCPXMJHSNVMWNM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChEBI:C06697 "KEGG COMPOUND"
xref: ChEBI:c0532 "UM-BBD compID"
xref: Gmelin:1397624 "Gmelin Registry Number"
xref: ChemIDplus:13464-58-9 "CAS Registry Number"
xref: MSDchem:TAS "MSDchem"
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)]" EXACT [IUPAC:]
synonym: "arsinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsH2O2" EXACT [IUPAC:]
synonym: "H3AsO2" RELATED FORMULA [ChEBI:]
synonym: "[H]O[As]([H])([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O2/c2-1-3/h1H2,(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VJWWIRSVNSXUAC-QEZKKOIZCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33407
relationship: is_conjugate_acid_of CHEBI:29846

[Term]
id: CHEBI:29844
name: arsinous acid
def: "An arsenic oxoacid that has formula AsH3O." []
synonym: "HAsH2O" EXACT [IUPAC:]
synonym: "arsinous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH2(OH)]" EXACT [IUPAC:]
synonym: "H2AsOH" EXACT [NIST Chemistry WebBook:]
synonym: "dihydridohydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsH3O" RELATED FORMULA [ChEBI:]
synonym: "[H]O[As]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O/c1-2/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCIGZDYVFLDJHX-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:25400-21-9 "CAS Registry Number"
xref: Gmelin:719260 "Gmelin Registry Number"
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: "An arsonous acid that has formula AsH3O2." []
synonym: "H2AsHO2" EXACT [IUPAC:]
synonym: "hydridodihydroxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AsH(OH)2]" EXACT [IUPAC:]
synonym: "arsonous acid" EXACT [IUPAC:]
synonym: "AsH3O2" RELATED FORMULA [ChEBI:]
synonym: "[H][As](O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O2/c2-1-3/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRBZEAAIJMPAGL-UHFFFAOYAQ" EXACT 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 that has formula CH5AsO2." []
synonym: "methylarsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methanearsonous acid" EXACT [ChemIDplus:]
synonym: "MeAs(OH)2" EXACT [ChEBI:]
synonym: "CH5AsO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[As](O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CH5AsO2/c1-2(3)4/h3-4H,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OXBIRPQQKCQWGV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25400-23-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07295 "KEGG COMPOUND"
xref: ChEBI:c0772 "UM-BBD compID"
relationship: has_functional_parent CHEBI:29847
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" EXACT [ChemIDplus:]
synonym: "C6H7AsO2" RELATED FORMULA [ChEBI:]
synonym: "O[As](O)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWAJOULDYUXQAN-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25400-22-0 "CAS Registry Number"
xref: Beilstein:2828403 "Beilstein Registry Number"
xref: Gmelin:406345 "Gmelin Registry Number"
is_a: CHEBI:50017

[Term]
id: CHEBI:50020
name: aminophenylarsonous acid
synonym: "(aminophenyl)arsonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H8AsNO2" RELATED FORMULA [ChEBI:]
relationship: has_functional_parent CHEBI:50019

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8AsNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VGDHRYHBCTUEPP-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:406439 "Gmelin Registry Number"
xref: Beilstein:6093659 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8AsNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KACQPIDTGIOEQD-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:2829711 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H8AsNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AMGJLIVTYDAZGV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Beilstein:3088863 "Beilstein Registry Number"
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: "An arsonic acid that has formula AsH3O3." []
synonym: "arsonic acid" EXACT [IUPAC:]
synonym: "hydridodihydroxidooxidoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsHO3" EXACT [IUPAC:]
synonym: "[AsHO(OH)2]" EXACT [IUPAC:]
synonym: "AsH3O3" RELATED FORMULA [ChEBI:]
synonym: "[H][As](O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O3/c2-1(3)4/h1H,(H2,2,3,4)/f/h2-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUSBFZWLPXDYIC-IBIRENAJCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:2037439 "Gmelin Registry Number"
is_a: CHEBI:50955

[Term]
id: CHEBI:29848
name: arsonoyl group
synonym: ">AsH(O)" EXACT [IUPAC:]
synonym: "arsonoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo-lambda(5)-arsanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAsO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29850
is_a: CHEBI:33246

[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: "An arsine oxide that has formula AsH3O." []
synonym: "arsane oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3As=O" EXACT [IUPAC:]
synonym: "arsine oxide" EXACT [IUPAC:]
synonym: "AsH3O" RELATED FORMULA [ChEBI:]
synonym: "[H][As]([H])([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsH3O/c1-2/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXKRDMQZBMZKKJ-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:1472251 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:31219-53-1 "CAS Registry Number"
is_a: CHEBI:35843

[Term]
id: CHEBI:30277
name: arsinoyl group
synonym: "oxo-lambda(5)-arsanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-AsH2O" EXACT [IUPAC:]
synonym: "arsinoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsinyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2AsO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:35844
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" EXACT [IUPAC:]
synonym: "C3H9AsO" RELATED FORMULA [ChEBI:]
synonym: "C[As](C)(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9AsO/c1-4(2,3)5/h1-3H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWOWJQPAYGEFFK-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:1734788 "Beilstein Registry Number"
xref: ChEBI:c0754 "UM-BBD compID"
xref: NIST Chemistry WebBook:4964-14-1 "CAS Registry Number"
xref: ChemIDplus:4964-14-1 "CAS Registry Number"
xref: Gmelin:164299 "Gmelin Registry Number"
is_a: CHEBI:35843

[Term]
id: CHEBI:50527
name: arsenic oxide
synonym: "arsenic oxides" EXACT [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" EXACT [ChemIDplus:]
synonym: "Acide arsenieux" EXACT [ChemIDplus:]
synonym: "White arsenic" EXACT [ChemIDplus:]
synonym: "As2O3" EXACT [IUPAC:]
synonym: "diarsenic trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Anhydride arsenieux" EXACT [ChemIDplus:]
synonym: "Arsenous oxide anhydride" EXACT [ChemIDplus:]
synonym: "Diarsenic oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Arsenic blanc" EXACT [ChemIDplus:]
synonym: "Arsenigen saure" EXACT [ChemIDplus:]
synonym: "Arsenous oxide" EXACT [ChemIDplus:]
synonym: "As2O3" RELATED FORMULA [ChEBI:]
synonym: "O1[As]2O[As]3O[As]1O[As](O2)O3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As4O6/c5-1-6-3-8-2(5)9-4(7-1)10-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=KTTMEOWBIWLMSE-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:35185 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1327-53-3 "CAS Registry Number"
xref: KEGG DRUG:D02106 "KEGG DRUG"
xref: ChemIDplus:1327-53-3 "CAS Registry Number"
xref: DrugBank:DB01169 "DrugBank"
relationship: has_role CHEBI:24852
is_a: CHEBI:50527
relationship: has_role CHEBI:35610

[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]c2ccc(O)c(N)c2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZNGRXPMRPERV-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:333676 "Gmelin Registry Number"
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]c2ccc(O)c([NH3+])c2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC12H14As2N2O2/h15-16H/q+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCZNGRXPMRPERV-HYSGEVQWCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50954
relationship: is_conjugate_acid_of CHEBI:50953

[Term]
id: CHEBI:33408
name: pnictogen oxoacid
synonym: "pnictogen oxoacids" EXACT [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:33302

[Term]
id: CHEBI:36920
name: antimony oxoacid
synonym: "oxoacids of antimony" EXACT [ChEBI:]
synonym: "antimony oxoacids" EXACT [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" EXACT [IUPAC:]
synonym: "[SbO(OH)3]" EXACT [IUPAC:]
synonym: "stiboric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O4Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb](=O)(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3H2O.O.Sb/h3*1H2;;/q;;;;+3/p-3/f3HO.O.Sb/h3*1h;;/q3*-1;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQTIRDJOWSATJB-BPCYAQRMCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:187051 "Gmelin Registry Number"
xref: Gmelin:164200 "Gmelin Registry Number"
is_a: CHEBI:36920
relationship: is_conjugate_acid_of CHEBI:36923

[Term]
id: CHEBI:48439
name: stiboryl group
synonym: "antimonyl" EXACT [IUPAC:]
synonym: "stiboryl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidostiboranetriyl" EXACT [IUPAC:]
synonym: "OSb" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:30294
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" EXACT [IUPAC:]
synonym: "trihydroxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3SbO3" EXACT [IUPAC:]
synonym: "[Sb(OH)3]" EXACT [IUPAC:]
synonym: "TRIHYDROXYANTIMONITE(III)" EXACT [ChemIDplus:]
synonym: "antimonous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb](O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3H2O.Sb/h3*1H2;/q;;;+3/p-3/f3HO.Sb/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZOADBKOANDULT-AKRBPZBRCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:558348 "Gmelin Registry Number"
xref: MSDchem:SBO "MSDchem"
is_a: CHEBI:36920

[Term]
id: CHEBI:30299
name: stibonous acid
def: "An antimony oxoacid that has formula H3O2Sb." []
synonym: "H2SbHO2" EXACT [IUPAC:]
synonym: "[SbH(OH)2]" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2H2O.Sb.H/h2*1H2;;/q;;+2;/p-2/f2HO.Sb.H/h2*1h;;/q2*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBTHKWWCCRSFOA-MDFSOCIXCB" EXACT 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]" EXACT [IUPAC:]
synonym: "H2SbHO3" EXACT [IUPAC:]
synonym: "H3O3Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([H])(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2H2O.O.Sb.H/h2*1H2;;;/q;;;+2;/p-2/f2HO.O.Sb.H/h2*1h;;;/q2*-1;;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WXJFXEYOZNYMMJ-XHKTXDKICJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:36920

[Term]
id: CHEBI:30300
name: stibinic acid
def: "An antimony oxoacid that has formula H3O2Sb." []
synonym: "[SbH2O(OH)]" EXACT [IUPAC:]
synonym: "stibinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSbH2O2" EXACT [IUPAC:]
synonym: "dihydridohydroxidooxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3O2Sb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([H])([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O.O.Sb.2H/h1H2;;;;/q;;+1;;/p-1/fHO.O.Sb.2H/h1h;;;;/q-1;;m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MWZAMPYHMUSARJ-QFBIQGJHCC" EXACT 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)]" EXACT [IUPAC:]
synonym: "dihydridohydroxidoantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SbOH" EXACT [NIST Chemistry WebBook:]
synonym: "HSbH2O" EXACT [IUPAC:]
synonym: "H3OSb" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Sb]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O.Sb.2H/h1H2;;;/q;+1;;/p-1/fHO.Sb.2H/h1h;;;/q-1;m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXLZJIZKWZNCAE-JFGOFIKBCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:362158 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14798-33-5 "CAS Registry Number"
is_a: CHEBI:36920

[Term]
id: CHEBI:36919
name: antimony molecular entity
synonym: "antimony compounds" EXACT [ChEBI:]
synonym: "antimony molecular entity" EXACT [ChEBI:]
synonym: "antimony molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33302
relationship: has_part CHEBI:30513

[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" EXACT [ChEBI:]
synonym: "diantimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sb#Sb" EXACT [ChEBI:]
synonym: "Sb2" RELATED FORMULA [ChEBI:]
synonym: "[Sb]#[Sb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Sb" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUOBERCRSABHOT-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:1519508 "Gmelin Registry Number"
is_a: CHEBI:36922

[Term]
id: CHEBI:30304
name: antimony(0)
synonym: "Sbn" EXACT [IUPAC:]
synonym: "antimony(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sb(0)" EXACT [ChEBI:]
synonym: "antimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antimony, metallic" EXACT [ChemIDplus:]
synonym: "Stibium metallicum" EXACT [ChemIDplus:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:7440-36-0 "CAS Registry Number"
xref: Gmelin:16305 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "antimony-121" RELATED [ChEBI:]
synonym: "(121)Sb" EXACT [IUPAC:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
synonym: "[121Sb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WATWJIUSRGPENY-BJUDXGSMEU" EXACT 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" EXACT [IUPAC:]
synonym: "antimony-123" RELATED [ChEBI:]
synonym: "antimony-123" EXACT IUPAC_NAME [IUPAC:]
synonym: "(123)Sb" EXACT [IUPAC:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
synonym: "[123Sb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WATWJIUSRGPENY-OUBTZVSYEC" EXACT 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" EXACT [ChemIDplus:]
synonym: "antimony sodium thioglycollate" EXACT [ChemIDplus:]
synonym: "((5-oxo-1,3,2-oxathiastibolan-2-yl)thio)acetic acid, sodium salt" EXACT [ChemIDplus:]
synonym: "C8H10K2O15Sb2" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[O-]C(=O)CS[Sb]1OC(=O)CS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H4O2S.Na.Sb/c2*3-2(4)1-5;;/h2*5H,1H2,(H,3,4);;/q;;+1;+3/p-4/f2C2H2O2S.Na.Sb/h2*5h;;/q2*-2;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKNQDJJWKSXPRU-KHSGTHDFCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:539-54-8 "CAS Registry Number"
is_a: CHEBI:36919
relationship: has_role CHEBI:38941

[Term]
id: CHEBI:50007
name: antimony coordination entity
synonym: "antimony coordination entities" EXACT [ChEBI:]
synonym: "antimony coordination compounds" EXACT [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)" EXACT [ChEBI:]
synonym: "[Sb2F11](-)" EXACT [IUPAC:]
synonym: "[(SbF5)2(mu-F)](-)" EXACT [IUPAC:]
synonym: "[F5Sb-F-SbF5](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/10FH.F.2Sb/h10*1H;;;/q;;;;;;;;;;+1;2*+4/p-10/f11F.2Sb/h10*1h;;;/q10*-1;3m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRDMQOXNRIWIBJ-YSUJFFNVCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:306428 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "diantimony ditartrate disodium" EXACT [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" EXACT [ChemIDplus:]
synonym: "antimonyl sodium tartrate" EXACT [ChemIDplus:]
synonym: "Stibnal" EXACT [ChEBI:]
synonym: "disodium bis{mu-[2-(hydroxy-1kappaO)-3-(hydroxy-2kappaO)succinato(4-)-1kappaO(4):2kappaO(4)]}diantimonate(2-)" EXACT [IUPAC:]
synonym: "sodium tartar emetic" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C4H4O6.2Na.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/f2C4H2O6.2Na.2Sb/q2*-4;4m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZVPADYOEPQJSP-JKFAGHNHCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:2126025 "Gmelin Registry Number"
xref: ChemIDplus:34521-09-0 "CAS Registry Number"
xref: KEGG DRUG:D01503 "KEGG DRUG"
relationship: has_role CHEBI:38941
is_a: CHEBI:50007

[Term]
id: CHEBI:37196
name: bismuth molecular entity
synonym: "bismuth molecular entity" EXACT [ChEBI:]
synonym: "bismuth molecular entities" EXACT [ChEBI:]
synonym: "bismuth compounds" EXACT [ChEBI:]
is_a: CHEBI:33302
relationship: has_part CHEBI:33301

[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" EXACT [ChEBI:]
is_a: CHEBI:37196

[Term]
id: CHEBI:37384
name: bismuth coordination entity
synonym: "bismuth coordination compounds" EXACT [ChEBI:]
synonym: "bismuth coordination entities" EXACT [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" EXACT [KEGG DRUG:]
synonym: "Wismutgallathydroxid" EXACT [ChemIDplus:]
synonym: "basisches Wismutgallat" EXACT [ChemIDplus:]
synonym: "gallic acid bismuth basic salt" EXACT [ChemIDplus:]
synonym: "basic bismuth 3,4,5-trihydroxybenzoate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H4O5.Bi.HO/h8,10h,11H;;1h/q-2;m;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JAONZGLTYYUPCT-UYHSRAFPCA" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:99-26-3 "CAS Registry Number"
xref: KEGG DRUG:D01398 "KEGG DRUG"
xref: ChemIDplus:99-26-3 "CAS Registry Number"
is_a: CHEBI:37384

[Term]
id: CHEBI:261649
name: bismuth subsalicylate
alt_id: CHEBI:3126
synonym: "O[Bi]1OC(=O)c2ccccc2O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H4O3.Bi.HO/h8h;;1h/q-2;m;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZREIPSZUJIFJNP-JJDLIRGRCM" EXACT 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]" EXACT [MolBase:]
synonym: "arsenic pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentafluoridoarsenic" EXACT IUPAC_NAME [IUPAC:]
synonym: "arsenic(V) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "AsF5" EXACT [IUPAC:]
synonym: "AsF5" RELATED FORMULA [ChEBI:]
synonym: "F[As](F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AsF5/c2-1(3,4,5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBGKQGSCGDNZIB-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7784-36-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:7784-36-3 "CAS Registry Number"
xref: Gmelin:2496 "Gmelin Registry Number"
xref: Gmelin:130660 "Gmelin Registry Number"
xref: MolBase:482 "MolBase"
is_a: CHEBI:37380

[Term]
id: CHEBI:33304
name: chalcogen molecular entity
synonym: "chalcogen compounds" EXACT [ChEBI:]
synonym: "chalcogen molecular entities" EXACT [ChEBI:]
synonym: "chalcogen molecular entity" EXACT [ChEBI:]
relationship: has_part CHEBI:33303
is_a: CHEBI:33675

[Term]
id: CHEBI:25806
name: oxygen molecular entity
synonym: "oxygen molecular entity" EXACT [ChEBI:]
synonym: "oxygen molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33304
relationship: has_part CHEBI:25805

[Term]
id: CHEBI:26523
name: reactive oxygen specie
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" EXACT [ChEBI:]
is_a: CHEBI:25806

[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" EXACT [ChEBI:]
synonym: "HOCl" EXACT [IUPAC:]
synonym: "hypochlorous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClOH]" EXACT [IUPAC:]
synonym: "HClO" EXACT [IUPAC:]
synonym: "chloranol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypochloric acid" EXACT [ChEBI:]
synonym: "hypochlorige Saeure" EXACT [ChEBI:]
synonym: "ClHO" RELATED FORMULA [ChEBI:]
synonym: "OCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClHO/c1-2/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWPPOHNGKGFGJK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7790-92-3 "CAS Registry Number"
xref: CiteXplore:15589368 "PubMed citation"
xref: Gmelin:688 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7790-92-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:24757
is_a: CHEBI:24433

[Term]
id: CHEBI:25741
name: oxide
def: "An oxide is a chemical compound of oxygen with other chemical elements." []
synonym: "oxides" EXACT [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" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "dimethyl peroxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "(methylperoxy)methane" EXACT [NIST Chemistry WebBook:]
synonym: "C2H6O2" RELATED FORMULA [ChEBI:]
synonym: "COOC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O2/c1-3-4-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRXOCFMDUSFFAK-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:305275 "Gmelin Registry Number"
xref: Beilstein:1730817 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:690-02-8 "CAS Registry Number"
is_a: CHEBI:25702

[Term]
id: CHEBI:35929
name: diethyl peroxide
def: "An organic peroxide that has formula C4H10O2." []
synonym: "1,1'-dioxydiethane" EXACT [ChEBI:]
synonym: "ethyl peroxide" EXACT [NIST Chemistry WebBook:]
synonym: "1-(ethylperoxy)ethane" EXACT [NIST Chemistry WebBook:]
synonym: "diethyl peroxide" EXACT [ChemIDplus:]
synonym: "(ethylperoxy)ethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H10O2" RELATED FORMULA [ChEBI:]
synonym: "CCOOCC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHMZKSWPMYAOAZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Beilstein:1731371 "Beilstein Registry Number"
xref: Gmelin:558548 "Gmelin Registry Number"
xref: ChemIDplus:628-37-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:628-37-5 "CAS Registry Number"
is_a: CHEBI:25702

[Term]
id: CHEBI:25940
name: peroxides
def: "Compounds of structure ROOR'." []
is_a: CHEBI:25741
relationship: has_part CHEBI:29369

[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" EXACT [ChEBI:]
synonym: "N-oxide" EXACT [ChEBI:]
is_a: CHEBI:25741

[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
relationship: has_part CHEBI:43176
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" EXACT [ChEBI:]
synonym: "oxacids" EXACT [ChEBI:]
synonym: "oxo acid" EXACT [ChEBI:]
synonym: "oxoacids" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxoacid" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxy-acids" EXACT [ChEBI:]
synonym: "oxiacids" EXACT [ChEBI:]
is_a: CHEBI:24651
relationship: has_role CHEBI:39141

[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" EXACT [ChEBI:]
synonym: "hydroxidonitridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(N)OH]" EXACT [IUPAC:]
synonym: "Cyansaeure" EXACT [ChEBI:]
synonym: "hydrogen nitridooxocarbonate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOCN" EXACT [IUPAC:]
synonym: "nitridooxocarbonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanic acid" EXACT [KEGG COMPOUND:]
synonym: "CHNO" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c2-1-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLJMAIOERFSOGZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:420-05-3 "CAS Registry Number"
xref: Beilstein:1732479 "Beilstein Registry Number"
xref: Gmelin:839 "Gmelin Registry Number"
xref: ChemIDplus:420-05-3 "CAS Registry Number"
xref: KEGG COMPOUND:C01417 "KEGG COMPOUND"
xref: KEGG COMPOUND:71000-82-3 "CAS Registry Number"
xref: KEGG COMPOUND:420-05-3 "CAS Registry Number"
relationship: is_tautomer_of CHEBI:29202
is_a: CHEBI:23423
relationship: is_conjugate_acid_of CHEBI:29195

[Term]
id: CHEBI:29814
name: isofulminic acid
def: "A pseudohalogen oxoacid that has formula CHNO." []
synonym: "CNOH" EXACT [ChEBI:]
synonym: "Isoknallsaeure" EXACT [ChEBI:]
synonym: "carbidohydroxidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "lambda(2)-methylidenehydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[N(C)OH]" EXACT [IUPAC:]
synonym: "HONC" EXACT [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "O[N+]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c1-2-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTXBWGUYZNKPMG-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:49027 "Gmelin Registry Number"
is_a: CHEBI:23423
relationship: is_conjugate_acid_of CHEBI:29811

[Term]
id: CHEBI:33241
name: oxoacid derivative
synonym: "oxoacid derivatives" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:24833
is_a: CHEBI:37577

[Term]
id: CHEBI:33424
name: sulfur oxoacid derivative
synonym: "sulfur oxoacid derivative" EXACT [ChEBI:]
synonym: "sulfur oxoacid derivatives" EXACT [ChEBI:]
is_a: CHEBI:33241

[Term]
id: CHEBI:33552
name: sulfonic acid derivative
synonym: "sulfonic acid derivative" EXACT [ChEBI:]
synonym: "derivatives of sulfonic acid" EXACT [ChEBI:]
synonym: "sulfonic acid derivatives" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:29214
is_a: CHEBI:33424

[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
alt_id: CHEBI:210660
def: "A sulfamic acid that has formula H3NO3S." []
synonym: "sulphamic acid" EXACT [ChemIDplus:]
synonym: "Sulfamic acid" EXACT [KEGG COMPOUND:]
synonym: "amidohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfamidic acid" EXACT [KEGG COMPOUND:]
synonym: "sulfamic acid" EXACT [IUPAC:]
synonym: "Amidosulfuric acid" EXACT [KEGG COMPOUND:]
synonym: "Aminosulfonic acid" EXACT [KEGG COMPOUND:]
synonym: "Sulfamidsaeure" EXACT [ChEBI:]
synonym: "Amidoschwefelsaeure" EXACT [ChEBI:]
synonym: "sulfuramidic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S(NH2)O2(OH)]" EXACT [IUPAC:]
synonym: "H3NO3S" RELATED FORMULA [ChEBI:]
synonym: "NS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)/f/h2H,1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IIACRCGMVDHOTQ-WPBZOEIFCW" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C01614 "KEGG COMPOUND"
xref: Gmelin:25628 "Gmelin Registry Number"
xref: KEGG COMPOUND:5329-14-6 "CAS Registry Number"
xref: ChemIDplus:5329-14-6 "CAS Registry Number"
is_a: CHEBI:35719

[Term]
id: CHEBI:48266
name: sulfamoyl group
synonym: "aminosulfonyl" EXACT [IUPAC:]
synonym: "H2N-SO2-" EXACT [IUPAC:]
synonym: "sulfamoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2NO2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:9330
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 that has formula C6H13NO3S." []
synonym: "cyclohexylsulfamic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "cyclohexylsulfamic acid" EXACT [UniProt:]
synonym: "Cylamic acid" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexylsulfamate" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexylamide sulfate" EXACT [KEGG COMPOUND:]
synonym: "Cyclohexylsulfamic acid" EXACT [KEGG COMPOUND:]
synonym: "C6H13NO3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)NC1CCCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/f/h8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCAJEUSONLESMK-FZOZFQFYCY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:100-88-9 "CAS Registry Number"
xref: ChemIDplus:100-88-9 "CAS Registry Number"
xref: KEGG COMPOUND:C02824 "KEGG COMPOUND"
xref: KEGG COMPOUND:100-88-9 "CAS Registry Number"
xref: ChEBI:c0689 "UM-BBD compID"
is_a: CHEBI:35719

relationship: has_role CHEBI:35703

[Term]
id: CHEBI:38116
name: sulfonamidate
synonym: "sulfonamidates" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WLGDAKIJYPIYLR-BGGKNDAXCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3944-72-7 "CAS Registry Number"
xref: Beilstein:1764338 "Beilstein Registry Number"
is_a: CHEBI:33552
relationship: has_role CHEBI:36333

[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" EXACT [ChEBI:]
is_a: CHEBI:33552

[Term]
id: CHEBI:51873
name: methyl methylsulfamate
def: "A sulfamidate that has formula C2H7NO3S." []
synonym: "methylsulfamic acid, methyl ester" EXACT [ChemIDplus:]
synonym: "methyl methylsulfamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H7NO3S" RELATED FORMULA [ChEBI:]
synonym: "CNS(=O)(=O)OC" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H7NO3S/c1-3-7(4,5)6-2/h3H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKQMHZKUDMSMIW-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Beilstein:1853103 "Beilstein Registry Number"
xref: ChemIDplus:26118-69-4 "CAS Registry Number"
is_a: CHEBI:51872

[Term]
id: CHEBI:51875
name: p-nitrophenyl dimethylsulfamate
def: "A sulfamidate that has formula C8H10N2O5S." []
synonym: "4-nitrophenyl dimethylsulfamate" EXACT IUPAC_NAME [IUPAC:]
synonym: "p-Nitrophenyl dimethylsulphamate" EXACT [ChemIDplus:]
synonym: "C8H10N2O5S" RELATED FORMULA [ChEBI:]
synonym: "CN(C)S(=O)(=O)Oc1ccc(cc1)N(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C8H10N2O5S/c1-9(2)16(13,14)15-8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABMFUZRWANUQNU-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1142-27-4 "CAS Registry Number"
xref: Beilstein:1985895 "Beilstein Registry Number"
is_a: CHEBI:51872

[Term]
id: CHEBI:37826
name: sulfuric acid derivative
synonym: "sulfuric acid derivatives" EXACT [ChEBI:]
synonym: "sulfuric acid derivative" EXACT [ChEBI:]
is_a: CHEBI:33424
relationship: has_functional_parent CHEBI:26836

[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:35175
name: sulfate salt
synonym: "sulphates" RELATED [ChEBI:]
synonym: "sulfates" RELATED [ChEBI:]
synonym: "sulfate salts" EXACT [ChEBI:]
synonym: "sulphate salts" EXACT [ChEBI:]
is_a: CHEBI:26820

[Term]
id: CHEBI:46716
name: sulfate mineral
synonym: "sulfate minerals" EXACT [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:35175

[Term]
id: CHEBI:24840
name: inorganic sulfate salt
synonym: "inorganic sulfate salts" EXACT [ChEBI:]
synonym: "inorganic sulfates" EXACT [ChEBI:]
is_a: CHEBI:35175

[Term]
id: CHEBI:51336
name: metal sulfate
def: "Sulfate salts where the cation is a metal ion." []
synonym: "metal sulfates" EXACT [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" EXACT [IUPAC:]
synonym: "zinc(II) sulfate" EXACT [IUPAC:]
synonym: "zinc sulfate anhydrous" EXACT [ChemIDplus:]
synonym: "zinc sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "zinc sulfate (1:1)" EXACT [ChemIDplus:]
synonym: "zinc(2+) sulfate" EXACT [IUPAC:]
synonym: "zinc sulphate" EXACT [ChemIDplus:]
synonym: "O4SZn" RELATED FORMULA [ChEBI:]
synonym: "[Zn++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S.Zn/c1-5(2,3)4;/h(H2,1,2,3,4);/q;+2/p-2/fO4S.Zn/q-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWONKYPBYAMBJT-FXHKHQCPCZ" EXACT InChIKey [ChEBI:]
xref: CiteXplore:8566016 "PubMed citation"
xref: Gmelin:18165 "Gmelin Registry Number"
xref: ChemIDplus:7733-02-0 "CAS Registry Number"
xref: CiteXplore:10469300 "PubMed citation"
is_a: CHEBI:51336

[Term]
id: CHEBI:33146
name: vanadyl sulfate
def: "An inorganic sulfate salt that has formula O5SV." []
synonym: "vanadic sulfate" EXACT [ChemIDplus:]
synonym: "vanadin(IV) oxide sulfate" EXACT [ChemIDplus:]
synonym: "oxidovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo[sulfato(2-)-O]-vanadium" EXACT [ChemIDplus:]
synonym: "oxovanadium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxo[sulfato(2-)-kappaO]-vanadium" EXACT [ChemIDplus:]
synonym: "vanadium oxide sulphate" EXACT [ChemIDplus:]
synonym: "vanadium oxysulfate" EXACT [ChemIDplus:]
synonym: "O5SV" RELATED FORMULA [ChemIDplus:]
synonym: "O=[V++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S.O.V/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;;+2/p-2/fO4S.O.V/q-2;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UUUGYDOQQLOJQA-IIONQVMHCP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:27774-13-6 "CAS Registry Number"
xref: Gmelin:18096 "Gmelin Registry Number"
is_a: CHEBI:24840

[Term]
id: CHEBI:51337
name: organic sulfate salt
synonym: "organic sulfate salts" EXACT [ChEBI:]
is_a: CHEBI:35175

[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" EXACT [ChemIDplus:]
synonym: "2(1H)-Isoquinolinecarboximidamide, 3,4-dihydro-, sulfate(2:1)" EXACT [ChemIDplus:]
synonym: "Isocaramidine sulfate" EXACT [ChemIDplus:]
synonym: "bis(3,4-dihydroisoquinoline-2(1H)-carboximidamide) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Debrisoquin hemisulfate" EXACT [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)N3CCc4ccccc4C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C10H13N3.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)/f2C10H13N3.O4S.2H/h2*11H,12H2;;;/q;;-2;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CAYGYVYWRIHZCQ-NOCHSDLPCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:581-88-4 "CAS Registry Number"
xref: DrugBank:DB04840 "DrugBank"
xref: KEGG DRUG:D03664 "KEGG DRUG"
is_a: CHEBI:51337

[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
alt_id: CHEBI:380577
def: "A sulfamide that has formula H4N2O2S." []
synonym: "sulfuric diamide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S(NH2)2O2]" EXACT [IUPAC:]
synonym: "Sulfonyl diamide" EXACT [ChemIDplus:]
synonym: "diamidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfamide" EXACT [IUPAC:]
synonym: "Imidosulfamic acid" EXACT [ChemIDplus:]
synonym: "Sulfuryl amide" EXACT [ChemIDplus:]
synonym: "Sulfuryl diamide" EXACT [ChemIDplus:]
synonym: "Sulfamamide" EXACT [ChemIDplus:]
synonym: "H4N2O2S" RELATED FORMULA [ChEBI:]
synonym: "NS(N)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)/f/h1-2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVBFHJWHLNUMCV-YNMQEEQMCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7803-58-9 "CAS Registry Number"
is_a: CHEBI:51871

[Term]
id: CHEBI:48264
name: S-aminosulfonimidoyl group
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:29368

[Term]
id: CHEBI:39443
name: sulfuryl halide
synonym: "sulfonyl halides" EXACT [ChEBI:]
synonym: "sulfonyl halide" EXACT [ChEBI:]
synonym: "sulfuryl halide" EXACT [ChEBI:]
synonym: "sulfuryl halides" EXACT [ChEBI:]
is_a: CHEBI:37826

[Term]
id: CHEBI:39287
name: sulfuryl difluoride
def: "A sulfuryl halide that has formula F2O2S." []
synonym: "sulphuryl difluoride" EXACT [ChemIDplus:]
synonym: "sulfur difluoride dioxide" EXACT [ChemIDplus:]
synonym: "sulfuric oxyfluoride" EXACT [NIST Chemistry WebBook:]
synonym: "Sulfurylfluorid" EXACT [ChEBI:]
synonym: "sulfur dioxide difluoride" EXACT [NIST Chemistry WebBook:]
synonym: "sulfonyl difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "difluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfonyl fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "sulphuryl fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "SF2O2" EXACT [IUPAC:]
synonym: "SO2F2" EXACT [NIST Chemistry WebBook:]
synonym: "sulfuryl fluoride" EXACT [ChemIDplus:]
synonym: "difluorodioxosulfur" EXACT [IUPAC:]
synonym: "sulfuryl difluoride" EXACT [NIST Chemistry WebBook:]
synonym: "F2O2S" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F2O2S/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBTWBSRJZRCYQV-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:2095 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:2699-79-8 "CAS Registry Number"
xref: ChemIDplus:2699-79-8 "CAS Registry Number"
relationship: has_role CHEBI:39277
is_a: CHEBI:39443

[Term]
id: CHEBI:29291
name: sulfuryl dichloride
def: "A sulfuryl halide that has formula Cl2O2S." []
synonym: "sulphuryl dichloride" EXACT [ChemIDplus:]
synonym: "[SCl2O2]" EXACT [IUPAC:]
synonym: "sulfonyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric dichloride" EXACT [ChemIDplus:]
synonym: "dichloridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuryl dichloride" EXACT [ChemIDplus:]
synonym: "sulfuryl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "sulfonyl chloride" EXACT [ChemIDplus:]
synonym: "SCl2O2" EXACT [IUPAC:]
synonym: "chlorosulfuric acid" EXACT [NIST Chemistry WebBook:]
synonym: "sulfuric oxychloride" EXACT [NIST Chemistry WebBook:]
synonym: "sulfur dichloride dioxide" EXACT [IUPAC:]
synonym: "SO2Cl2" EXACT [NIST Chemistry WebBook:]
synonym: "Sulfurylchlorid" EXACT [ChEBI:]
synonym: "Cl2O2S" RELATED FORMULA [ChEBI:]
synonym: "ClS(Cl)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2O2S/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=YBBRCQOCSYXUOC-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7791-25-5 "CAS Registry Number"
xref: Gmelin:2256 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7791-25-5 "CAS Registry Number"
is_a: CHEBI:39443

[Term]
id: CHEBI:39445
name: sulfuryl chloride fluoride
def: "A sulfuryl halide that has formula ClFO2S." []
synonym: "sulfuryl chlorofluoride" EXACT [NIST Chemistry WebBook:]
synonym: "chlorosulphonyl fluoride" EXACT [ChemIDplus:]
synonym: "[SClFO2]" EXACT [IUPAC:]
synonym: "chloridofluoridodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO2FCl" EXACT [NIST Chemistry WebBook:]
synonym: "SO2ClF" EXACT [NIST Chemistry WebBook:]
synonym: "sulfuryl fluorochloride" EXACT [NIST Chemistry WebBook:]
synonym: "chlorofluorodioxosulfur" EXACT [IUPAC:]
synonym: "sulfuryl fluoride chloride" EXACT [NIST Chemistry WebBook:]
synonym: "SClFO2" EXACT [IUPAC:]
synonym: "sulfonyl chloride fluoride" RELATED [ChemIDplus:]
synonym: "fluorosulfonyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "sulfuryl chloride fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "chlorosulfonyl fluoride" EXACT [ChemIDplus:]
synonym: "chloro fluoro sulfone" EXACT [ChemIDplus:]
synonym: "sulfonyl chloride fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "chlorosulfonyl fluoride" EXACT [NIST Chemistry WebBook:]
synonym: "fluorosulfuryl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "ClFO2S" RELATED FORMULA [ChEBI:]
synonym: "FS(Cl)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClFO2S/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXPAAHZTOUOJJM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13637-84-8 "CAS Registry Number"
xref: ChemIDplus:13637-84-8 "CAS Registry Number"
xref: Gmelin:1993 "Gmelin Registry Number"
is_a: CHEBI:39443

[Term]
id: CHEBI:37827
name: thiosulfuric acid derivative
synonym: "thiosulfuric acid derivatives" EXACT [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" EXACT [ChEBI:]
synonym: "S-alkyl thiosulfate" EXACT [UniProt:]
synonym: "S-Alkyl thiosulfate" EXACT [KEGG COMPOUND:]
synonym: "HO3S2R" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)S[*]" EXACT SMILES [ChEBI:]
xref: KEGG COMPOUND:C02885 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "sulfinic acid derivatives" EXACT [ChEBI:]
relationship: has_functional_parent CHEBI:29213
is_a: CHEBI:33424

[Term]
id: CHEBI:50096
name: sulfinyl halide
synonym: "sulfinyl halides" EXACT [ChEBI:]
synonym: "sulfinyl halide" EXACT [ChEBI:]
is_a: CHEBI:37784
relationship: has_part CHEBI:29822

[Term]
id: CHEBI:29290
name: thionyl dichloride
def: "A sulfinyl halide that has formula Cl2OS." []
synonym: "Sulfur chloride oxide" EXACT [ChemIDplus:]
synonym: "Sulfur oxychloride" EXACT [ChemIDplus:]
synonym: "Sulfurous oxychloride" EXACT [ChemIDplus:]
synonym: "thionyl dichloride" EXACT [IUPAC:]
synonym: "dichloridooxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur dichloride oxide" EXACT [IUPAC:]
synonym: "[SCl2O]" EXACT [IUPAC:]
synonym: "Sulfinyl dichloride" EXACT [NIST Chemistry WebBook:]
synonym: "Sulfinyl chloride" EXACT [ChemIDplus:]
synonym: "sulfurous dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SOCl2" EXACT [IUPAC:]
synonym: "Cl2OS" RELATED FORMULA [ChEBI:]
synonym: "ClS(Cl)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2OS/c1-4(2)3" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYSNRJHAOHDILO-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7719-09-7 "CAS Registry Number"
xref: Beilstein:1209273 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7719-09-7 "CAS Registry Number"
is_a: CHEBI:50096

[Term]
id: CHEBI:39087
name: sulfurous acid derivative
is_a: CHEBI:33424

[Term]
id: CHEBI:52474
name: sulfonate ester
def: "A compound of the general formula HSO2OR where R is an organyl group." []
synonym: "sulfonate esters" EXACT [ChEBI:]
synonym: "HSO3R" RELATED FORMULA [ChEBI:]
synonym: "[H]S(=O)(=O)O[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:33424
relationship: has_functional_parent CHEBI:29214

[Term]
id: CHEBI:52475
name: methyl sulfonate
is_a: CHEBI:52474

[Term]
id: CHEBI:33425
name: halogen oxoacid
synonym: "halogen oxoacid" EXACT [ChEBI:]
synonym: "halogen oxoacids" EXACT [ChEBI:]
is_a: CHEBI:24833
is_a: CHEBI:24471

[Term]
id: CHEBI:33426
name: chlorine oxoacid
synonym: "chlorine oxoacid" EXACT [ChEBI:]
synonym: "chlorine oxoacids" EXACT [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" EXACT [IUPAC:]
synonym: "hydroxidodioxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClO2(OH)]" EXACT [IUPAC:]
synonym: "chloric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorsaeure" EXACT [ChEBI:]
synonym: "Chloric acid" EXACT [KEGG COMPOUND:]
synonym: "ClHO3" RELATED FORMULA [ChEBI:]
synonym: "HClO3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OCl(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClHO3/c2-1(3)4/h(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTEGARKTQYYJKE-QEZKKOIZCY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7790-93-4 "CAS Registry Number"
xref: Gmelin:1492 "Gmelin Registry Number"
xref: ChemIDplus:7790-93-4 "CAS Registry Number"
xref: KEGG COMPOUND:7790-93-4 "CAS Registry Number"
xref: KEGG COMPOUND:C01485 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17322
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" EXACT [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:17322
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)]" EXACT [IUPAC:]
synonym: "HClO2" EXACT [IUPAC:]
synonym: "HOClO" EXACT [NIST Chemistry WebBook:]
synonym: "chlorige Saeure" EXACT [ChEBI:]
synonym: "chlorous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClHO2" RELATED FORMULA [ChEBI:]
synonym: "HClO2" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]OCl=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClHO2/c2-1-3/h(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QBWCMBCROVPCKQ-QEZKKOIZCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:1267 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13898-47-0 "CAS Registry Number"
xref: ChemIDplus:13898-47-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01486 "KEGG COMPOUND"
is_a: CHEBI:33426
relationship: is_conjugate_acid_of CHEBI:17441

[Term]
id: CHEBI:29878
name: chlorosyl group
synonym: "OCl-" EXACT [IUPAC:]
synonym: "chlorosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-ClO" EXACT [IUPAC:]
synonym: "oxo-lambda(3)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29219
is_a: CHEBI:24433

[Term]
id: CHEBI:29884
name: oxo-lambda(3)-chloranyloxy group
synonym: "-OClO" EXACT [IUPAC:]
synonym: "oxo-lambda(3)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29219
is_a: CHEBI:24433

[Term]
id: CHEBI:23118
name: chlorites
is_a: CHEBI:29219

[Term]
id: CHEBI:29221
name: perchloric acid
def: "A chlorine oxoacid that has formula ClHO4." []
synonym: "Perchlorsaeure" EXACT [ChEBI:]
synonym: "HClO4" EXACT [IUPAC:]
synonym: "hydroxidotrioxidochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "perchloric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ueberchlorsaeure" EXACT [ChEBI:]
synonym: "[ClO3(OH)]" EXACT [IUPAC:]
synonym: "ClHO4" RELATED FORMULA [ChEBI:]
synonym: "[H]OCl(=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLTRZXGMWDSKGL-QEZKKOIZCV" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7601-90-3 "CAS Registry Number"
xref: Gmelin:2137 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7601-90-3 "CAS Registry Number"
is_a: CHEBI:33426
relationship: is_conjugate_acid_of CHEBI:49706

[Term]
id: CHEBI:29877
name: perchloryl group
synonym: "perchloryl" EXACT [IUPAC:]
synonym: "-ClO3" EXACT [IUPAC:]
synonym: "trioxo-lambda(7)-chloranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29221
is_a: CHEBI:24433

[Term]
id: CHEBI:29895
name: trioxo-lambda(7)-chloranyloxy group
synonym: "-OClO3" EXACT [ChEBI:]
synonym: "trioxo-lambda(7)-chloranyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClO4" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29221
is_a: CHEBI:24433

[Term]
id: CHEBI:33427
name: bromine oxoacid
synonym: "bromine oxoacids" EXACT [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" EXACT [IUPAC:]
synonym: "hydroxidobromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypobromous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HBrO" EXACT [IUPAC:]
synonym: "bromanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypobromige Saeure" EXACT [ChEBI:]
synonym: "[BrOH]" EXACT [IUPAC:]
synonym: "BrHO" RELATED FORMULA [ChEBI:]
synonym: "OBr" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO/c1-2/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CUILPNURFADTPE-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:1041 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13517-11-8 "CAS Registry Number"
xref: ChemIDplus:13517-11-8 "CAS Registry Number"
is_a: CHEBI:33427
relationship: is_conjugate_acid_of CHEBI:29250

[Term]
id: CHEBI:29872
name: bromooxy group
synonym: "-OBr" EXACT [IUPAC:]
synonym: "bromooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29249
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)]" EXACT [IUPAC:]
synonym: "HBrO2" EXACT [IUPAC:]
synonym: "hydroxidooxidobromine" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrHO2" RELATED FORMULA [ChEBI:]
synonym: "[H]OBr=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO2/c2-1-3/h(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DKSMCEUSSQTGBK-QEZKKOIZCU" EXACT 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" EXACT [IUPAC:]
synonym: "OBr-" EXACT [IUPAC:]
synonym: "oxo-lambda(3)-bromanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29247
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" EXACT [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29247
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)]" EXACT [IUPAC:]
synonym: "bromic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bromsaeure" EXACT [ChEBI:]
synonym: "HBrO3" EXACT [IUPAC:]
synonym: "BROMIC ACID" EXACT [MSDchem:]
synonym: "BrHO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OBr(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO3/c2-1(3)4/h(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXDBWCPKPHAZSM-QEZKKOIZCW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7789-31-3 "CAS Registry Number"
xref: Gmelin:25861 "Gmelin Registry Number"
xref: MSDchem:202 "MSDchem"
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" EXACT [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:49382
is_a: CHEBI:24433

[Term]
id: CHEBI:29881
name: bromyl group
synonym: "dioxo-lambda(5)-bromanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-BrO2" EXACT [IUPAC:]
synonym: "bromyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:49382
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" EXACT [IUPAC:]
synonym: "[BrO3(OH)]" EXACT [IUPAC:]
synonym: "BrHO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Br](=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrHO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLYCMZGLHLKPPU-QEZKKOIZCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:49524 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "-BrO3" EXACT [IUPAC:]
synonym: "BrO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29245
is_a: CHEBI:24433

[Term]
id: CHEBI:29894
name: trioxo-lambda(7)-bromanyloxy group
synonym: "-OBrO3" EXACT [IUPAC:]
synonym: "trioxo-lambda(7)-bromanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrO4" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29245
is_a: CHEBI:24433

[Term]
id: CHEBI:33428
name: iodine oxoacid
synonym: "iodine oxoacids" EXACT [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)]" EXACT [IUPAC:]
synonym: "iodous acid" EXACT [IUPAC:]
synonym: "hydroxidooxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxy-lambda(3)-iodanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIO2" EXACT [ChEBI:]
synonym: "HOIO" EXACT [IUPAC:]
synonym: "HIO2" RELATED FORMULA [ChEBI:]
synonym: "[H]OI=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HIO2/c2-1-3/h(H,2,3)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRPSOCQMBCNWFR-QEZKKOIZCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:239609 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29229
is_a: CHEBI:24433

[Term]
id: CHEBI:29905
name: oxo-lambda(3)-iodanyloxy group
synonym: "-OIO" EXACT [IUPAC:]
synonym: "oxo-lambda(3)-iodanyloxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29229
is_a: CHEBI:24433

[Term]
id: CHEBI:29231
name: hypoiodous acid
def: "An iodine oxoacid that has formula HIO." []
synonym: "hydroxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypoiodous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOI" EXACT [IUPAC:]
synonym: "[IOH]" EXACT [IUPAC:]
synonym: "iodanol" EXACT IUPAC_NAME [IUPAC:]
synonym: "hypoiodige Saeure" EXACT [ChEBI:]
synonym: "HIO" RELATED FORMULA [ChEBI:]
synonym: "OI" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HIO/c1-2/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GEOVEUCEIQCBKH-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14332-21-9 "CAS Registry Number"
xref: Gmelin:1173 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14332-21-9 "CAS Registry Number"
is_a: CHEBI:33428
relationship: is_conjugate_acid_of CHEBI:29232

[Term]
id: CHEBI:29898
name: iodooxy group
synonym: "-OI" EXACT [ChEBI:]
synonym: "iodooxy" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29231
is_a: CHEBI:24433

[Term]
id: CHEBI:24857
name: iodic acid
def: "An iodine oxoacid that has formula HIO3." []
synonym: "Iodsaeure" EXACT [ChEBI:]
synonym: "hydroxy-lambda(5)-iodanedione" EXACT IUPAC_NAME [IUPAC:]
synonym: "trioxoiodic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIO3" EXACT [IUPAC:]
synonym: "hydroxidodioxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen trioxoiodate" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOIO2" EXACT [IUPAC:]
synonym: "iodic acid" EXACT [IUPAC:]
synonym: "[IO2(OH)]" EXACT [IUPAC:]
synonym: "HIO3" RELATED FORMULA [ChEBI:]
synonym: "[H]OI(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HIO3/c2-1(3)4/h(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ICIWUVCWSCSTAQ-QEZKKOIZCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7782-68-5 "CAS Registry Number"
xref: Gmelin:25646 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:24857
is_a: CHEBI:24433

[Term]
id: CHEBI:29904
name: iodyl group
synonym: "-IO2" EXACT [IUPAC:]
synonym: "iodyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxo-lambda(5)-iodanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "IO2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:24857
is_a: CHEBI:24433

[Term]
id: CHEBI:29149
name: periodic acid
def: "An iodine oxoacid that has formula HIO4." []
synonym: "HOIO3" EXACT [IUPAC:]
synonym: "[IO3(OH)]" EXACT [IUPAC:]
synonym: "periodic acid" EXACT [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: "hydroxidotrioxidoiodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "HIO4" EXACT [IUPAC:]
synonym: "Ueberiodsaeure" EXACT [ChEBI:]
synonym: "Periodsaeure" EXACT [ChEBI:]
synonym: "HIO4" RELATED FORMULA [ChEBI:]
synonym: "[H]OI(=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KHIWWQKSHDUIBK-QEZKKOIZCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13444-71-8 "CAS Registry Number"
xref: Gmelin:25967 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "periodyl" EXACT [IUPAC:]
synonym: "IO3" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29149
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" EXACT [IUPAC:]
synonym: "IO4" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29149
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" EXACT [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]" EXACT [IUPAC:]
synonym: "pentahydroxy-lambda(7)-iodanone" EXACT IUPAC_NAME [IUPAC:]
synonym: "H5IO6" RELATED FORMULA [ChemIDplus:]
synonym: "OI(O)(O)(O)(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H5IO6/c2-1(3,4,5,6)7/h(H5,2,3,4,5,6,7)/f/h2-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=TWLXDPFBEPBAQB-GQWKSPKGCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10450-60-9 "CAS Registry Number"
xref: Gmelin:49740 "Gmelin Registry Number"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FHO2/c2-1-3/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CCBQUQZRAYSEST-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:2175052 "Gmelin Registry Number"
is_a: CHEBI:47863
relationship: is_conjugate_acid_of CHEBI:47861

[Term]
id: CHEBI:30241
name: fluorosyl group
synonym: "OF-" EXACT [IUPAC:]
synonym: "fluorosyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-FO" EXACT [IUPAC:]
synonym: "oxo-lambda(3)-fluoranyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "FO" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:47862
is_a: CHEBI:24433

[Term]
id: CHEBI:47864
name: hypofluorous acid
def: "A fluorine oxoacid that has formula FHO." []
synonym: "FOH" EXACT [IUPAC:]
synonym: "hypofluorous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOF" EXACT [IUPAC:]
synonym: "fluoridohydridooxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluoranol" EXACT IUPAC_NAME [IUPAC:]
synonym: "FHO" RELATED FORMULA [ChEBI:]
synonym: "[H]OF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FHO/c1-2/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQYSYJUIMQTRMV-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14034-79-8 "CAS Registry Number"
xref: Gmelin:539 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:14034-79-8 "CAS Registry Number"
is_a: CHEBI:47863
relationship: is_conjugate_acid_of CHEBI:30244

[Term]
id: CHEBI:33484
name: chalcogen oxoacid
synonym: "chalcogen oxoacids" EXACT [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" EXACT [ChEBI:]
synonym: "sulfur oxoacids" EXACT [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: "sulphuric acid" EXACT [MolBase:]
synonym: "tetraoxosulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuric acid" EXACT [ChEBI:]
synonym: "hydrogen tetraoxosulfate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SO4" EXACT [IUPAC:]
synonym: "[SO2(OH)2]" EXACT [IUPAC:]
synonym: "hydrogen tetraoxosulfate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[S(OH)2O2]" EXACT [MolBase:]
synonym: "H2O4S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAOWNCQODCNURD-KRMADWITCT" EXACT InChIKey [ChEBI:]
xref: MolBase:4 "MolBase"
xref: Gmelin:2122 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7664-93-9 "CAS Registry Number"
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" EXACT [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:]
relationship: is_substituent_group_from CHEBI:26836
is_a: CHEBI:33246
is_a: CHEBI:51100

[Term]
id: CHEBI:29837
name: sulfonylbis(oxy) group
synonym: "-O-S(O)2-O-" EXACT [IUPAC:]
synonym: "sulfonylbis(oxy)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O4S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:26836
is_a: CHEBI:33246

[Term]
id: CHEBI:48854
name: sulfurous acid
alt_id: CHEBI:26837
alt_id: CHEBI:9344
def: "A sulfur oxoacid that has formula H2O3S." []
synonym: "schweflige Saeure" EXACT [ChemIDplus:]
synonym: "sulphurous acid" EXACT [ChemIDplus:]
synonym: "acido sulfuroso" EXACT [ChEBI:]
synonym: "sulfurous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "acide sulfureux" EXACT [ChEBI:]
synonym: "S(O)(OH)2" EXACT [IUPAC:]
synonym: "trioxosulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SO3" EXACT [IUPAC:]
synonym: "dihydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen trioxosulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO(OH)2]" EXACT [IUPAC:]
synonym: "Sulfite" EXACT [KEGG COMPOUND:]
synonym: "H2O3S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LSNNMFCWUKXFEE-KRMADWITCA" EXACT InChIKey [ChEBI:]
xref: UM-BBD:c0348 "UM-BBD compID"
xref: ChemIDplus:7782-99-2 "CAS Registry Number"
xref: Gmelin:1458 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00094 "KEGG COMPOUND"
relationship: is_tautomer_of CHEBI:29214
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:17137

[Term]
id: CHEBI:48855
name: sulfino group
synonym: "HO-S(O)-" EXACT [IUPAC:]
synonym: "-S(O)-OH" EXACT [IUPAC:]
synonym: "sulfino" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO2S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48854
relationship: is_substituent_group_from CHEBI:29213
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" EXACT [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)]" EXACT [IUPAC:]
synonym: "dithionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(hydroxidodioxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S2O6" EXACT [IUPAC:]
synonym: "H2O6S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)S(=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S2/c1-7(2,3)8(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RMGVZKRVHHSUIM-NYUAWSQKCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:82514 "Gmelin Registry Number"
xref: ChemIDplus:14970-71-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "[(HO)(O)2SSS(O)2(OH)]" EXACT [IUPAC:]
synonym: "trithionic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trithionsaeure" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRURGYOKPVLRHQ-NYUAWSQKCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:217937 "Gmelin Registry Number"
xref: ChemIDplus:27621-39-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Tetrathionsaeure" EXACT [ChEBI:]
synonym: "[(HO)(O)2SSSS(O)2(OH)]" EXACT [IUPAC:]
synonym: "Tetrathionic acid" EXACT [KEGG COMPOUND:]
synonym: "H2O6S4" RELATED FORMULA [KEGG COMPOUND:]
synonym: "OS(=O)(=O)SSS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPQYKCJIWQFJMS-NYUAWSQKCH" EXACT InChIKey [ChEBI:]
xref: Gmelin:164963 "Gmelin Registry Number"
xref: ChemIDplus:13760-29-7 "CAS Registry Number"
xref: UM-BBD:c0571 "UM-BBD compID"
xref: KEGG COMPOUND:C02084 "KEGG COMPOUND"
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: "dithionige Saeure" EXACT [ChEBI:]
synonym: "dithionous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(hydroxidooxidosulfur)(S--S)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[(HO)(O)SS(O)(OH)]" EXACT [IUPAC:]
synonym: "hypodisulfurous acid" EXACT [IUPAC:]
synonym: "H2S2O4" EXACT [IUPAC:]
synonym: "H2O4S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)S(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/f/h1,3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRWZHXKQBITJKP-VMHSEWHDCD" EXACT InChIKey [ChEBI:]
xref: Gmelin:217639 "Gmelin Registry Number"
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)]" EXACT [IUPAC:]
synonym: "Pyrosulfuric acid" EXACT [ChemIDplus:]
synonym: "disulphuric acid" EXACT [ChEBI:]
synonym: "disulfuric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu-oxido-bis(hydroxidodioxidosulfur)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S2O7" EXACT [IUPAC:]
synonym: "H2O7S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=O)OS(=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O7S2/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFNGKCDDZUSWLR-NYUAWSQKCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-05-3 "CAS Registry Number"
is_a: CHEBI:33402

[Term]
id: CHEBI:29213
name: sulfinic acid
def: "A sulfur oxoacid that has formula H2O2S." []
synonym: "sulfinic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSHO2" EXACT [IUPAC:]
synonym: "hydridohydroxidooxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SHO(OH)]" EXACT [IUPAC:]
synonym: "H2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S/c1-3-2/h3H,(H,1,2)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUUPQKDIAURBJP-OKIMJQNECC" EXACT InChIKey [ChEBI:]
xref: Gmelin:404610 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "hydridohydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "HSHO3" EXACT [IUPAC:]
synonym: "acide sulfonique" EXACT [ChEBI:]
synonym: "[SHO2(OH)]" EXACT [IUPAC:]
synonym: "sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sulfonsaeure" EXACT [ChEBI:]
synonym: "H2O3S" RELATED FORMULA [ChEBI:]
synonym: "[H]S(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDHFUVZGWQCTTF-OKIMJQNECM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1404640 "Gmelin Registry Number"
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:33543
relationship: is_tautomer_of CHEBI:48854

[Term]
id: CHEBI:29922
name: sulfo group
synonym: "hydroxysulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-S(O)2(OH)" EXACT [IUPAC:]
synonym: "SULFO GROUP" EXACT [MSDchem:]
synonym: "sulfo" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroxydioxo-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HO3S" RELATED FORMULA [ChEBI:]
xref: MSDchem:SFO "MSDchem"
relationship: is_substituent_group_from CHEBI:29214
is_a: CHEBI:33246

[Term]
id: CHEBI:48979
name: acetoxysulfonic acid
synonym: "(acetyloxy)sulfonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acetylschwefelsauere" EXACT [ChEBI:]
synonym: "acetyl hydrogen sulfate" EXACT [ChEBI:]
synonym: "acetylsulfuric acid" EXACT [ChEBI:]
synonym: "C2H4O5S" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)OS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZWXJJCSDBQVLF-JLSKMEETCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:1850058 "Gmelin Registry Number"
xref: Beilstein:1812130 "Beilstein Registry Number"
relationship: has_functional_parent CHEBI:29214

[Term]
id: CHEBI:48065
name: acetoxysulfonyl group
synonym: "CH3-CO-O-S(0)2-" EXACT [IUPAC:]
synonym: "(acetyloxy)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "acetoxysulfonyl" EXACT [IUPAC:]
synonym: "C2H3O4S" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:48979
is_a: CHEBI:24433

[Term]
id: CHEBI:29286
name: peroxysulfuric acid
def: "A sulfur oxoacid that has formula H2O5S." []
synonym: "Caro's acid" EXACT [ChemIDplus:]
synonym: "(dioxidanido)hydroxidodioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfuroperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2(OH)(OOH)]" EXACT [IUPAC:]
synonym: "peroxomonosulphuric acid" EXACT [ChemIDplus:]
synonym: "peroxysulfuric acid" EXACT [IUPAC:]
synonym: "peroxymonosulfuric acid" EXACT [ChemIDplus:]
synonym: "H2SO5" EXACT [IUPAC:]
synonym: "H2O5S" RELATED FORMULA [ChEBI:]
synonym: "[H]OOS(=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/f/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FHHJDRFHHWUPDG-QEZKKOIZCO" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7722-86-3 "CAS Registry Number"
xref: Gmelin:101039 "Gmelin Registry Number"
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)](.)" EXACT [ChEBI:]
synonym: "hydroxidotrioxidosulfur(.)" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOSO3(.)" EXACT [IUPAC:]
synonym: "HO4S" RELATED FORMULA [ChEBI:]
synonym: "[H]OS([O])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HO4S/c1-5(2,3)4/h(H,1,2,3)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIAGBSSWEZDNMT-OKIMJQNECP" EXACT InChIKey [ChEBI:]
xref: Gmelin:239875 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "sulfanediol" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2SO2" EXACT [IUPAC:]
synonym: "[S(OH)2]" EXACT [IUPAC:]
synonym: "H2O2S" RELATED FORMULA [ChEBI:]
synonym: "[H]OSO[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S/c1-3-2/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HRKQOINLCJTGBK-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1452 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "dihydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)(=S)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-KRMADWITCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:239831 "Gmelin Registry Number"
relationship: is_tautomer_of CHEBI:5587
is_a: CHEBI:33540

[Term]
id: CHEBI:29828
name: sulfonothioyl group
synonym: "sulfonothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxosulfanylidene-lambda(6)-sulfanediyl" EXACT [ChEBI:]
synonym: ">S(=O)(=S)" EXACT [IUPAC:]
synonym: "OS2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:29279

[Term]
id: CHEBI:5587
name: sulfurothioic S-acid
def: "A thiosulfuric acid that has formula H2O3S2." []
synonym: "H2S2O3" EXACT [KEGG COMPOUND:]
synonym: "H2S2O3" EXACT [IUPAC:]
synonym: "thiosulfuric acid" RELATED [UniProt:]
synonym: "[SO2(OH)(SH)]" EXACT [IUPAC:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1,4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHCDFWKWKRSZHF-NYUAWSQKCO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C05529 "KEGG COMPOUND"
xref: Gmelin:184563 "Gmelin Registry Number"
relationship: is_tautomer_of CHEBI:29279
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" EXACT [ChEBI:]
synonym: "hydroxidooxidosulfidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiosulfurous acid" EXACT [IUPAC:]
synonym: "[SO(OH)(SH)]" EXACT [IUPAC:]
synonym: "H2O2S2" RELATED FORMULA [ChEBI:]
synonym: "OS(S)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/f/h1,3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-VMHSEWHDCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:184467 "Gmelin Registry Number"
is_a: CHEBI:33402
relationship: is_conjugate_acid_of CHEBI:35944
relationship: is_tautomer_of CHEBI:50152

[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)]" EXACT [IUPAC:]
synonym: "H2S2O8" EXACT [IUPAC:]
synonym: "H2O8S2" RELATED FORMULA [ChEBI:]
synonym: "OS(=O)(=O)OOS(O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/f/h1,4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=JRKICGRDRMAZLK-NYUAWSQKCN" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S2/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QAMMXRHDATVZSO-KRMADWITCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:239729 "Gmelin Registry Number"
is_a: CHEBI:33402
relationship: is_tautomer_of CHEBI:35926

[Term]
id: CHEBI:29827
name: sulfinothioyl group
synonym: "sulfanylidene-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">S=S" EXACT [IUPAC:]
synonym: "sulfinothioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:50152
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOBBGWUQJYXTQU-KRMADWITCM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50493
relationship: is_enantiomer_of CHEBI:50495

[Term]
id: CHEBI:29835
name: sulfonodithioyl group
synonym: "bis(sulfanylidene)-lambda(6)-sulfanediyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "dithiosulfonyl" EXACT [IUPAC:]
synonym: "sulfonodithioyl" EXACT IUPAC_NAME [IUPAC:]
synonym: ">S(=S)2" EXACT [IUPAC:]
synonym: "S3" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:50494

[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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)/f/h3-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOBBGWUQJYXTQU-ICLDPWEWCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:50493
relationship: is_enantiomer_of CHEBI:50494

[Term]
id: CHEBI:29252
name: disulfurous acid
def: "A sulfur oxoacid that has formula H2O5S2." []
synonym: "disulfurous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2S2O5" EXACT [IUPAC:]
synonym: "[(HO)(O)2SS(O)OH]" EXACT [IUPAC:]
synonym: "dihydroxido-1kappaO,2kappaO-trioxido-1kappa(2)O,2kappaO-disulfur(S--S)" EXACT [IUPAC:]
synonym: "H2O5S2" RELATED FORMULA [ChEBI:]
synonym: "[H]OS(=O)S(=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O5S2/c1-6(2)7(3,4)5/h(H,1,2)(H,3,4,5)/f/h1,3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBZKQQHYRPRKNJ-VMHSEWHDCB" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4N2OS/c1-4(2)3/h(H4,1,2,3)/f/h1,3H,2H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUHCDOWGHUWBIP-HHVXKHJFCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33402

[Term]
id: CHEBI:48254
name: S-aminosulfinimidoyl group
synonym: "-S(=NH)-NH2" EXACT [IUPAC:]
synonym: "S-aminosulfinimidoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3N2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
relationship: is_substituent_group_from CHEBI:51964

[Term]
id: CHEBI:33489
name: selenium oxoacid
synonym: "oxoacids of selenium" EXACT [ChEBI:]
synonym: "selenium oxoacids" EXACT [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" EXACT [IUPAC:]
synonym: "[SeO2(OH)2]" EXACT [IUPAC:]
synonym: "Selenic acid" EXACT [KEGG COMPOUND:]
synonym: "H2O4Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H]O[Se](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QYHFIVBSNOWOCQ-KRMADWITCZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-08-6 "CAS Registry Number"
xref: KEGG COMPOUND:7783-08-6 "CAS Registry Number"
xref: KEGG COMPOUND:C05697 "KEGG COMPOUND"
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]" EXACT [IUPAC:]
synonym: "dihydroxidooxidoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenous acid" EXACT [ChEBI:]
synonym: "selenige Saeure" EXACT [ChEBI:]
synonym: "selenous acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenious acid" EXACT [ChemIDplus:]
synonym: "H2O3Se" RELATED FORMULA [ChEBI:]
synonym: "O[Se](O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Se/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCAHWIHFGHIESP-KRMADWITCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:25856 "Gmelin Registry Number"
xref: ChemIDplus:7783-00-8 "CAS Registry Number"
is_a: CHEBI:33489
relationship: is_conjugate_acid_of CHEBI:29924

[Term]
id: CHEBI:26626
name: selenite
def: "Salts and esters of selenous acid." []
relationship: has_functional_parent CHEBI:26642

[Term]
id: CHEBI:48840
name: selenite salt
def: "Salts of selenous acid." []
synonym: "selenite salt" EXACT [ChEBI:]
synonym: "Selenitsalze" EXACT [ChEBI:]
synonym: "Selenitsalz" EXACT [ChEBI:]
is_a: CHEBI:26626

[Term]
id: CHEBI:48843
name: disodium selenite
alt_id: CHEBI:285238
def: "A selenite salt that has formula Na2O3Se." []
synonym: "disodium selenite" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natriumselenit" EXACT [ChemIDplus:]
synonym: "sodium selenite" EXACT [ChemIDplus:]
synonym: "Na2O3Se" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[O-][Se]([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2/f2Na.O3Se/q2m;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BVTBRVFYZUCAKH-IADKYXLJCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:30272 "Gmelin Registry Number"
xref: ChemIDplus:10102-18-8 "CAS Registry Number"
is_a: CHEBI:48840

[Term]
id: CHEBI:48841
name: selenite ester
def: "Esters of selenous acid." []
synonym: "selenite ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6O3Se/c1-4-6(3)5-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NTEFHFJOCXLHIX-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1700257 "Beilstein Registry Number"
xref: Gmelin:240084 "Gmelin Registry Number"
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)]" EXACT [IUPAC:]
synonym: "selenonic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3Se" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Se]([H])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Se/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WBRSXICUEVGXAB-OKIMJQNECZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33489

[Term]
id: CHEBI:29923
name: selenono group
synonym: "-Se(O)2(OH)" EXACT [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
relationship: is_substituent_group_from CHEBI:29217

[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" EXACT [IUPAC:]
synonym: "[SeHO(OH)]" EXACT [IUPAC:]
synonym: "H2O2Se" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Se]([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2Se/c1-3-2/h3H,(H,1,2)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FLKWPETUFDRUCE-OKIMJQNECA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33489

[Term]
id: CHEBI:33519
name: tellurium oxoacid
synonym: "tellurium oxoacids" EXACT [ChEBI:]
synonym: "tellurium oxoacid" EXACT [ChEBI:]
synonym: "oxoacids of tellurium" 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: "Orthotellursaeure" EXACT [ChEBI:]
synonym: "orthotelluric acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "H6TeO6" EXACT [IUPAC:]
synonym: "tellurium hydroxide" EXACT [ChemIDplus:]
synonym: "hexahydroxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluric(VI) acid" EXACT [ChemIDplus:]
synonym: "[Te(OH)6]" EXACT [IUPAC:]
synonym: "H6O6Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te](O[H])(O[H])(O[H])(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O6Te/c1-7(2,3,4,5)6/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FXADMRZICBQPQY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7803-68-1 "CAS Registry Number"
xref: Gmelin:2619 "Gmelin Registry Number"
xref: Gmelin:240161 "Gmelin Registry Number"
xref: MolBase:1641 "MolBase"
xref: Gmelin:240160 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "[TeO2(OH)2]" EXACT [IUPAC:]
synonym: "Tellursaeure" EXACT [ChEBI:]
synonym: "dihydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O4Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O4Te/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XHGGEBRKUWZHEK-KRMADWITCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:130511 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "[TeHO(OH)]" EXACT [IUPAC:]
synonym: "H2O2Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([H])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O2Te/c1-3-2/h3H,(H,1,2)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WPRQZTSLFHADSS-OKIMJQNECH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33519

[Term]
id: CHEBI:30466
name: telluronic acid
def: "A tellurium oxoacid that has formula H2O3Te." []
synonym: "[TeHO2(OH)]" EXACT [IUPAC:]
synonym: "Telluronsaeure" EXACT [ChEBI:]
synonym: "hydridohydroxidodioxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluronic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "HTeHO3" EXACT [IUPAC:]
synonym: "H2O3Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te]([H])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Te/c1-4(2)3/h4H,(H,1,2,3)/f/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NPTIASHZBHWDSH-OKIMJQNECE" EXACT 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: "tellurige Saeure" EXACT [ChEBI:]
synonym: "H2TeO3" EXACT [IUPAC:]
synonym: "[TeO(OH)2]" EXACT [IUPAC:]
synonym: "dihydroxidooxidotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2O3Te" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Te](=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2O3Te/c1-4(2)3/h(H2,1,2,3)/f/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SITVSCPRJNYAGV-KRMADWITCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:25627 "Gmelin Registry Number"
is_a: CHEBI:33519
relationship: is_conjugate_acid_of CHEBI:33522

[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" EXACT [ChEBI:]
synonym: "peroxy acids" EXACT [ChEBI:]
synonym: "peracids" EXACT [ChEBI:]
synonym: "CHO3R" RELATED FORMULA [ChEBI:]
is_a: CHEBI:24833

[Term]
id: CHEBI:52091
name: 3-chloroperbenzoic acid
alt_id: CHEBI:595863
def: "A peroxy acid that has formula C7H5ClO3." []
synonym: "3-Chloroperoxybenzoic acid" EXACT [ChemIDplus:]
synonym: "MCPBA" EXACT [SUBMITTER:]
synonym: "m-Chlorobenzoyl hydroperoxide" EXACT [ChemIDplus:]
synonym: "meta-chloroperbenzoic acid" EXACT [SUBMITTER:]
synonym: "3-chlorobenzenecarboperoxoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "m-CPBA" EXACT [SUBMITTER:]
synonym: "meta-chloroperoxybenzoic acid" EXACT [SUBMITTER:]
synonym: "C7H5ClO3" RELATED FORMULA [ChEBI:]
synonym: "OOC(=O)c1cccc(Cl)c1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NHQDETIJWKXCTC-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:937-14-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:937-14-4 "CAS Registry Number"
xref: Beilstein:608317 "Beilstein Registry Number"
is_a: CHEBI:52094

[Term]
id: CHEBI:35923
name: hydroperoxide
def: "Monosubstitution products of hydrogen peroxide, HOOH." []
synonym: "hydroperoxide" EXACT [ChEBI:]
synonym: "hydroperoxides" RELATED [ChEBI:]
is_a: CHEBI:24651
relationship: has_part CHEBI:29792

[Term]
id: CHEBI:50081
name: oxygen halide
synonym: "oxygen halide" EXACT [ChEBI:]
synonym: "oxygen halides" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "[OCl2]" EXACT [IUPAC:]
synonym: "dichlorooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorine monoxide" EXACT [ChemIDplus:]
synonym: "ClOCl" EXACT [IUPAC:]
synonym: "Cl2O" RELATED FORMULA [ChEBI:]
synonym: "ClOCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cl2O/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCJVRSBWZCNNQT-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7791-21-1 "CAS Registry Number"
xref: Gmelin:1340 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7791-21-1 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "oxygen difluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "OF2" EXACT [IUPAC:]
synonym: "[OF2]" EXACT [IUPAC:]
synonym: "Difluorine monoxide" EXACT [NIST Chemistry WebBook:]
synonym: "F2O" RELATED FORMULA [ChEBI:]
synonym: "FOF" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F2O/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UJMWVICAENGCRF-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7783-41-7 "CAS Registry Number"
xref: Gmelin:1054 "Gmelin Registry Number"
xref: ChemIDplus:7783-41-7 "CAS Registry Number"
xref: MolBase:972 "MolBase"
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" EXACT [IUPAC:]
synonym: "[ClOF]" EXACT [ChEBI:]
synonym: "chlorine oxygen fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClFO]" EXACT [IUPAC:]
synonym: "fluoro-lambda(3)-chloranone" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClFO" RELATED FORMULA [ChEBI:]
synonym: "FCl=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClFO/c2-1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AXCBHWGTRNNXKG-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:362249 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:34240-86-3 "CAS Registry Number"
is_a: CHEBI:50081

[Term]
id: CHEBI:26835
name: sulfur molecular entity
synonym: "sulfur molecular entities" EXACT [ChEBI:]
synonym: "sulfur molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33304
relationship: has_part CHEBI:26833

[Term]
id: CHEBI:26822
name: sulfide
is_a: CHEBI:26835

[Term]
id: CHEBI:46718
name: sulfide salt
is_a: CHEBI:26822

[Term]
id: CHEBI:30704
name: molybdenum disulfide
def: "A sulfide salt that has formula MoS2." []
synonym: "molybdenum disulphide" EXACT [ChemIDplus:]
synonym: "molybdenum disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoS2]" EXACT [MolBase:]
synonym: "molybdenum(IV) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "disulfidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum sulfide" EXACT [NIST Chemistry WebBook:]
synonym: "MoS2" EXACT [IUPAC:]
synonym: "MoS2" RELATED FORMULA [ChEBI:]
synonym: "S=[Mo]=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.2S" EXACT InChI [ChEBI:]
synonym: "InChIKey=CWQXQMHSOZUFJS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MolBase:510 "MolBase"
xref: ChemIDplus:1317-33-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:1317-33-5 "CAS Registry Number"
xref: Gmelin:1822649 "Gmelin Registry Number"
is_a: CHEBI:46718

[Term]
id: CHEBI:50875
name: molybdenum disulfide nanotube
def: "A nanotube consisting of molybdenum disulfide." []
synonym: "MoS2 nanotube" EXACT [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" EXACT [ChemIDplus:]
synonym: "disulfidotungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten(IV) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "WS2" EXACT [ChEBI:]
synonym: "tungsten disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[WS2]" EXACT [MolBase:]
synonym: "S2W" RELATED FORMULA [ChEBI:]
synonym: "S=[W]=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2S.W" EXACT InChI [ChEBI:]
synonym: "InChIKey=ITRNXVSDJBHYNJ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12138-09-9 "CAS Registry Number"
xref: MolBase:512 "MolBase"
xref: Gmelin:1822635 "Gmelin Registry Number"
is_a: CHEBI:46718

[Term]
id: CHEBI:50877
name: tungsten disulfide nanotube
def: "A nanotube consisting of tungsten disulfide." []
synonym: "WS2 nanotube" EXACT [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" EXACT [ChemIDplus:]
synonym: "tin disulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "stannic sulfide" EXACT [ChemIDplus:]
synonym: "tin(IV) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "S2Sn" RELATED FORMULA [ChEBI:]
synonym: "S=[Sn]=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2S.Sn" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALRFTTOJSPMYSY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1315-01-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:1315-01-1 "CAS Registry Number"
xref: Gmelin:9381 "Gmelin Registry Number"
is_a: CHEBI:46718

[Term]
id: CHEBI:50879
name: tin disulfide nanotube
def: "A nanotube consisting of tin disulfide." []
synonym: "SnS2 nanotube" EXACT [ChEBI:]
synonym: "S2Sn" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50796
is_a: CHEBI:50886

[Term]
id: CHEBI:46717
name: sulfide mineral
synonym: "sulfide minerals" EXACT [ChEBI:]
synonym: "sulfides" RELATED [ChEBI:]
synonym: "sulphides" EXACT [ChEBI:]
is_a: CHEBI:46662
is_a: CHEBI:26822

[Term]
id: CHEBI:51113
name: covellite
synonym: "Covellin" EXACT [ChEBI:]
synonym: "Covellit" EXACT [ChEBI:]
synonym: "covelline" EXACT [ChemIDplus:]
synonym: "CuS" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:19138-68-2 "CAS Registry Number"
xref: Gmelin:147884 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35281
is_a: CHEBI:26830

[Term]
id: CHEBI:16471
name: (dimethylsulfonio)acetate
alt_id: CHEBI:14176
alt_id: CHEBI:23817
def: "A sulfonium betaine that has formula C4H8O2S." []
synonym: "(dimethylsulfonio)acetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfobetaine" EXACT [ChemIDplus:]
synonym: "dimethylsulfonioacetate" EXACT [UniProt:]
synonym: "C4H8O2S" RELATED FORMULA [ChEBI:]
synonym: "C[S+](C)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSBDWGZCVUAZQS-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:1905971 "Beilstein Registry Number"
xref: ChemIDplus:4727-41-7 "CAS Registry Number"
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:8926
alt_id: CHEBI:12752
def: "A sulfonium betaine that has formula C5H10O2S." []
synonym: "dimethyl-beta-propiothetin" EXACT [ChemIDplus:]
synonym: "3-dimethylsulfoniopropionate" EXACT [ChemIDplus:]
synonym: "beta-dimethylsulfoniopropionate" EXACT [ChemIDplus:]
synonym: "3-(dimethylsulfonio)propanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "DMPT" EXACT [KEGG COMPOUND:]
synonym: "DMSP" EXACT [KEGG COMPOUND:]
synonym: "S,S-Dimethyl-beta-propiothetin" EXACT [KEGG COMPOUND:]
synonym: "S-Dimethylsulfonium propionic acid" EXACT [KEGG COMPOUND:]
synonym: "Dimethylpropiothetin" EXACT [KEGG COMPOUND:]
synonym: "C5H10O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](C)CCC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFPOZTRSOAQFIK-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:3934014 "Beilstein Registry Number"
xref: ChemIDplus:7314-30-9 "CAS Registry Number"
xref: KEGG COMPOUND:C04022 "KEGG COMPOUND"
xref: KEGG COMPOUND:7314-30-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H9S/c1-4(2)3/h1-3H3/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NRZWQKGABZFFKE-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1811612 "Beilstein Registry Number"
xref: Gmelin:305401 "Gmelin Registry Number"
xref: KEGG COMPOUND:C01008 "KEGG COMPOUND"
xref: ChemIDplus:676-84-6 "CAS Registry Number"
is_a: CHEBI:26830

[Term]
id: CHEBI:4623
name: (carboxymethyl)(dimethyl)sulfonium
alt_id: CHEBI:351257
def: "A sulfonium compound that has formula C4H9O2S." []
synonym: "(carboxymethyl)(dimethyl)sulfonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimethylsulfonioacetic acid" EXACT [UniProt:]
synonym: "Dimethylsulfonioacetate" EXACT [KEGG COMPOUND:]
synonym: "C4H9O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[S+](C)CC(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1/fC4H9O2S/h5H/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PSBDWGZCVUAZQS-BOGLTBDYCY" EXACT InChIKey [ChEBI:]
xref: Beilstein:1758343 "Beilstein Registry Number"
xref: KEGG COMPOUND:C03392 "KEGG COMPOUND"
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: "1,3-dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Trimethaphan" EXACT [KEGG COMPOUND:]
synonym: "Trimetaphanum" EXACT [ChemIDplus:]
synonym: "Trimetaphan" EXACT [ChemIDplus:]
synonym: "C22H25N2OS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=CHQOEHPMXSHGCL-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7187-66-8 "CAS Registry Number"
xref: ChemIDplus:7187-66-8 "CAS Registry Number"
xref: KEGG COMPOUND:C07174 "KEGG COMPOUND"
xref: DrugBank:DB01116 "DrugBank"
is_a: CHEBI:26830

[Term]
id: CHEBI:48154
name: sulfur oxide
synonym: "Schwefeloxide" EXACT [ChEBI:]
synonym: "oxides of sulfur" EXACT [ChEBI:]
synonym: "sulfur oxides" EXACT [ChEBI:]
is_a: CHEBI:26835

[Term]
id: CHEBI:18422
name: sulfur dioxide
alt_id: CHEBI:8992
alt_id: CHEBI:45789
alt_id: CHEBI:9351
def: "A sulfur oxide that has formula O2S." []
synonym: "sulfurous oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Schwefel(IV)-oxid" EXACT [ChEBI:]
synonym: "SO2" EXACT [IUPAC:]
synonym: "Schwefeldioxid" EXACT [ChemIDplus:]
synonym: "sulfurous anhydride" EXACT [NIST Chemistry WebBook:]
synonym: "sulphur dioxide" EXACT [NIST Chemistry WebBook:]
synonym: "dioxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SO2]" EXACT [IUPAC:]
synonym: "SO2" EXACT [KEGG COMPOUND:]
synonym: "SULFUR DIOXIDE" EXACT [MSDchem:]
synonym: "oxosulfane oxide" EXACT [MSDchem:]
synonym: "Sulfur dioxide" EXACT [KEGG COMPOUND:]
synonym: "O2S" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=S=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O2S/c1-3-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RAHZWNYVWXNFOC-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7446-09-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:7446-09-5 "CAS Registry Number"
xref: Gmelin:1443 "Gmelin Registry Number"
xref: KEGG COMPOUND:C05532 "KEGG COMPOUND"
xref: MSDchem:SO2 "MSDchem"
xref: KEGG COMPOUND:C09306 "KEGG COMPOUND"
xref: KEGG COMPOUND:7446-09-5 "CAS Registry Number"
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" EXACT [MSDchem:]
synonym: "sulphur monoxide" EXACT [ChEBI:]
synonym: "[SO]" EXACT [IUPAC:]
synonym: "Sulfur oxide" EXACT [ChemIDplus:]
synonym: "sulfur monooxide" EXACT [IUPAC:]
synonym: "sulfur monoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "SO" EXACT [IUPAC:]
synonym: "OS" RELATED FORMULA [ChEBI:]
synonym: "O=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/OS/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XTQHKBHJIVJGKJ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MSDchem:SX "MSDchem"
xref: ChemIDplus:13827-32-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:13827-32-2 "CAS Registry Number"
xref: Gmelin:666 "Gmelin Registry Number"
xref: Beilstein:7577656 "Beilstein Registry Number"
is_a: CHEBI:48154

[Term]
id: CHEBI:29384
name: sulfur trioxide
def: "A sulfur oxide that has formula O3S." []
synonym: "sulphur trioxide" EXACT [ChEBI:]
synonym: "[SO3]" EXACT [MolBase:]
synonym: "SO3" EXACT [IUPAC:]
synonym: "sulfur trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "O3S" RELATED FORMULA [ChEBI:]
synonym: "O=S(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O3S/c1-4(2)3" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKEJUJNQAAGONA-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7446-11-9 "CAS Registry Number"
xref: Gmelin:1448 "Gmelin Registry Number"
xref: MolBase:44 "MolBase"
is_a: CHEBI:48154

[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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:26835

[Term]
id: CHEBI:50094
name: sulfur coordination entity
synonym: "sulfur coordination entities" EXACT [ChEBI:]
synonym: "sulfur coordination compounds" EXACT [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]" EXACT [MolBase:]
synonym: "sulfur(VI) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "SF6" EXACT [IUPAC:]
synonym: "sulfur(6+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6S" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F6S/c1-7(2,3,4,5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=SFZCNBIFKDRMGX-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:2551-62-4 "CAS Registry Number"
xref: Gmelin:2752 "Gmelin Registry Number"
xref: ChemIDplus:2551-62-4 "CAS Registry Number"
xref: MolBase:971 "MolBase"
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" EXACT [IUPAC:]
synonym: "sulfur(4+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SF4]" EXACT [MolBase:]
synonym: "sulfur tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4S" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F4S/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=QHMQWEPBXSHHLH-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:2072 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7783-60-0 "CAS Registry Number"
xref: ChemIDplus:7783-60-0 "CAS Registry Number"
xref: MolBase:970 "MolBase"
is_a: CHEBI:50094

[Term]
id: CHEBI:30507
name: trifluoridonitridosulfur
def: "A sulfur coordination entity that has formula F3NS." []
synonym: "F3S#N" EXACT [ChEBI:]
synonym: "trifluoridonitridosulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Thiazyl trifluoride" EXACT [NIST Chemistry WebBook:]
synonym: "N#SF3" EXACT [ChEBI:]
synonym: "trifluoro(nitrilo)-lambda(6)-sulfane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SF3N]" EXACT [MolBase:]
synonym: "F3NS" RELATED FORMULA [ChEBI:]
synonym: "FS(F)(F)#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F3NS/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQUPGRNSXINWBS-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:15930-75-3 "CAS Registry Number"
xref: MolBase:944 "MolBase"
xref: Gmelin:49458 "Gmelin Registry Number"
is_a: CHEBI:50094

[Term]
id: CHEBI:26628
name: selenium molecular entity
synonym: "selenium molecular entity" EXACT [ChEBI:]
synonym: "selenium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33304
relationship: has_part CHEBI:27568

[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:]
xref: NIST Chemistry WebBook:7782-49-2 "CAS Registry Number"
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: "selenide" EXACT [UniProt:]
synonym: "Se(2-)" EXACT [IUPAC:]
synonym: "selenide(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "selanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se" RELATED FORMULA [ChEBI:]
synonym: "[Se--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Se/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HMUBNCUQSSTAIB-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22541-48-6 "CAS Registry Number"
xref: Gmelin:85522 "Gmelin Registry Number"
is_a: CHEBI:36904

[Term]
id: CHEBI:36905
name: diselenium
def: "An elemental selenium that has formula Se2." []
synonym: "selenium dimer" EXACT [NIST Chemistry WebBook:]
synonym: "Se2" EXACT [IUPAC:]
synonym: "diselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se2" RELATED FORMULA [ChEBI:]
synonym: "[Se]=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Se2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIMIGUBYDJDCKI-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12185-17-0 "CAS Registry Number"
xref: Gmelin:1190 "Gmelin Registry Number"
is_a: CHEBI:36904

[Term]
id: CHEBI:36912
name: cyclooctaselenium
def: "An elemental selenium that has formula Se8." []
synonym: "Se8" EXACT [IUPAC:]
synonym: "octaselenium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Se8/c1-2-4-6-8-7-5-3-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=JWMKWLJGSKAGLH-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:12597-33-0 "CAS Registry Number"
xref: Gmelin:3146 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12597-33-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "diselenide" EXACT [ChEBI:]
is_a: CHEBI:26628

[Term]
id: CHEBI:50093
name: selenium coordination entity
synonym: "selenium coordination compounds" EXACT [ChEBI:]
synonym: "selenium coordination entity" EXACT [ChEBI:]
synonym: "selenium coordination entities" EXACT [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" EXACT [IUPAC:]
synonym: "selenium(6+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexafluoridoselenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeF6]" EXACT [MolBase:]
synonym: "F6Se" RELATED FORMULA [ChEBI:]
synonym: "F[Se](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F6Se/c1-7(2,3,4,5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=LMDVZDMBPZVAIV-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-79-1 "CAS Registry Number"
xref: Gmelin:936140 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7783-79-1 "CAS Registry Number"
xref: Gmelin:68800 "Gmelin Registry Number"
xref: MolBase:879 "MolBase"
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" EXACT [IUPAC:]
synonym: "selenium(IV) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[SeF4]" EXACT [MolBase:]
synonym: "F4Se" RELATED FORMULA [ChEBI:]
synonym: "F[Se](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F4Se/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMOBWAXBGUSOPS-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13465-66-2 "CAS Registry Number"
xref: Gmelin:100961 "Gmelin Registry Number"
xref: ChemIDplus:13465-66-2 "CAS Registry Number"
xref: MolBase:973 "MolBase"
is_a: CHEBI:50093

[Term]
id: CHEBI:33305
name: tellurium molecular entity
synonym: "tellurium molecular entities" EXACT [ChEBI:]
synonym: "tellurium molecular entity" EXACT [ChEBI:]
synonym: "tellurium compounds" EXACT [ChEBI:]
is_a: CHEBI:33304
relationship: has_part CHEBI:30452

[Term]
id: CHEBI:36651
name: tellurium coordination entity
synonym: "tellurium coordination entities" EXACT [ChEBI:]
synonym: "tellurium coordination compounds" EXACT [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](-)" EXACT [ChEBI:]
synonym: "TeF7(-)" EXACT [IUPAC:]
synonym: "heptafluoridotellurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F7Te" RELATED FORMULA [ChEBI:]
synonym: "F[Te-](F)(F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F7Te/c1-8(2,3,4,5,6)7/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=DAYKCVOSVHUNMV-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: MolBase:976 "MolBase"
xref: Gmelin:325559 "Gmelin Registry Number"
xref: Gmelin:874063 "Gmelin Registry Number"
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]" EXACT [MolBase:]
synonym: "tellurium tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tellurium(4+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetrafluoridotellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "TeF4" EXACT [IUPAC:]
synonym: "F4Te" RELATED FORMULA [ChEBI:]
synonym: "F[Te](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F4Te/c1-5(2,3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRMPMTUAAUPLIK-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:25977 "Gmelin Registry Number"
xref: MolBase:974 "MolBase"
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" EXACT [IUPAC:]
synonym: "[TeF6]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F6Te/c1-7(2,3,4,5)6" EXACT InChI [ChEBI:]
synonym: "InChIKey=NNCGPRGCYAWTAF-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:2601 "Gmelin Registry Number"
xref: ChemIDplus:7783-80-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7783-80-4 "CAS Registry Number"
xref: MolBase:975 "MolBase"
is_a: CHEBI:36651

[Term]
id: CHEBI:36652
name: organotellurium compound
synonym: "organotellurium compound" EXACT [ChEBI:]
synonym: "organotellurium compounds" EXACT [ChEBI:]
is_a: CHEBI:33305

[Term]
id: CHEBI:30471
name: dichloridodimethyltellurium
def: "An organotellurium compound that has formula C2H6Cl2Te." []
synonym: "[TeCl2Me2]" EXACT [MolBase:]
synonym: "dichloridodimethyltellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H6Cl2Te" RELATED FORMULA [ChEBI:]
synonym: "C[Te](C)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6Cl2Te/c1-5(2,3)4/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXWAPSSWSLRONP-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: MolBase:801 "MolBase"
xref: Beilstein:1731818 "Beilstein Registry Number"
xref: Gmelin:558530 "Gmelin Registry Number"
xref: ChemIDplus:24383-90-2 "CAS Registry Number"
is_a: CHEBI:36652

[Term]
id: CHEBI:4613
name: dimethyl telluride
def: "An organotellurium compound that has formula C2H6Te." []
synonym: "Dimethyltelluride" EXACT [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" EXACT [IUPAC:]
synonym: "C2H6Te" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C[Te]C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H6Te/c1-3-2/h1-2H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMUZFVVKDBZHGP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:593-80-6 "CAS Registry Number"
xref: KEGG COMPOUND:C02677 "KEGG COMPOUND"
xref: ChemIDplus:593-80-6 "CAS Registry Number"
xref: Gmelin:1480 "Gmelin Registry Number"
xref: Beilstein:1696849 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:593-80-6 "CAS Registry Number"
is_a: CHEBI:36652

[Term]
id: CHEBI:36660
name: elemental tellurium
is_a: CHEBI:33305

[Term]
id: CHEBI:30453
name: telluride(2-)
def: "An elemental tellurium that has formula Te." []
synonym: "tellanediide" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluride(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "telluride" EXACT [IUPAC:]
synonym: "Te(2-)" EXACT [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[Te--]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Te/q-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSOKHXFFCGXDJZ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:6498 "Gmelin Registry Number"
is_a: CHEBI:36660

[Term]
id: CHEBI:36917
name: polonium molecular entity
synonym: "polonium compounds" EXACT [ChEBI:]
synonym: "polonium molecular entity" EXACT [ChEBI:]
synonym: "polonium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33304
relationship: has_part CHEBI:33313

[Term]
id: CHEBI:24471
name: halogen molecular entity
synonym: "halogen compounds" EXACT [ChEBI:]
synonym: "halogen molecular entities" EXACT [ChEBI:]
synonym: "halogen molecular entity" EXACT [ChEBI:]
relationship: has_part CHEBI:24473
is_a: CHEBI:33675

[Term]
id: CHEBI:22928
name: bromine molecular entity
synonym: "bromine molecular entities" EXACT [ChEBI:]
synonym: "bromine compounds" EXACT [ChEBI:]
synonym: "bromine molecular entity" EXACT [ChEBI:]
is_a: CHEBI:24471
relationship: has_part CHEBI:22927

[Term]
id: CHEBI:23117
name: chlorine molecular entity
is_a: CHEBI:24471
relationship: has_part CHEBI:23116

[Term]
id: CHEBI:17883
name: hydrogen chloride
alt_id: CHEBI:13364
alt_id: CHEBI:5590
alt_id: CHEBI:24635
def: "A diatomic molecule containing covalently bonded hydrogen and chlorine atoms." []
synonym: "chlorure d'hydrogene" EXACT [ChEBI:]
synonym: "chloridohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "cloruro de hidrogeno" EXACT [ChEBI:]
synonym: "chlorane" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chlorwasserstoff" EXACT [ChEBI:]
synonym: "hydrogen chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrochloric acid" EXACT [ChemIDplus:]
synonym: "[HCl]" EXACT [IUPAC:]
synonym: "Hydrogenchlorid" EXACT [ChEBI:]
synonym: "Wasserstoffchlorid" EXACT [ChEBI:]
synonym: "HCl" EXACT [UniProt:]
synonym: "HCl" EXACT [KEGG COMPOUND:]
synonym: "ClH" RELATED FORMULA [ChEBI:]
synonym: "HCl" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VEXZGXHMUGYJMC-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:322 "Gmelin Registry Number"
xref: ChemIDplus:7647-01-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:7647-01-0 "CAS Registry Number"
xref: KEGG COMPOUND:C01327 "KEGG COMPOUND"
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 [MSDchem:]
synonym: "-Cl" EXACT [IUPAC:]
synonym: "chloro" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
xref: MSDchem:CLO "MSDchem"
is_a: CHEBI:47854
relationship: is_substituent_group_from CHEBI:17883

[Term]
id: CHEBI:24062
name: fluorine molecular entity
synonym: "fluorine molecular entities" EXACT [ChEBI:]
synonym: "fluorine compounds" EXACT [ChEBI:]
synonym: "fluorine molecular entity" EXACT [ChEBI:]
is_a: CHEBI:24471
relationship: has_part CHEBI:24061

[Term]
id: CHEBI:39463
name: fluorine insecticide
relationship: has_role CHEBI:24852
is_a: CHEBI:24062

[Term]
id: CHEBI:49133
name: fluorine-18 molecular entity
is_a: CHEBI:24062
relationship: has_part CHEBI:36939

[Term]
id: CHEBI:49127
name: fluorine-18 radiopharmaceutical
relationship: has_role CHEBI:35232
is_a: CHEBI:49133

[Term]
id: CHEBI:30480
name: difluoridohydrogenate(1-)
synonym: "[HF2](-)" EXACT [MolBase:]
synonym: "mu-hydridodifluorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FHF(-)" EXACT [IUPAC:]
synonym: "Fluoride (HF2(1-))" EXACT [ChemIDplus:]
synonym: "fluorofluoranuide" EXACT [ChEBI:]
synonym: "FHF-" EXACT [NIST Chemistry WebBook:]
synonym: "difluoridohydrogenate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "F2H" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:18130-74-0 "CAS Registry Number"
xref: Gmelin:1013 "Gmelin Registry Number"
xref: MolBase:855 "MolBase"
xref: NIST Chemistry WebBook:18130-74-0 "CAS Registry Number"
is_a: CHEBI:24062

[Term]
id: CHEBI:24860
name: iodine molecular entity
synonym: "iodine compounds" EXACT [ChEBI:]
synonym: "iodine molecular entities" EXACT [ChEBI:]
synonym: "iodine molecular entity" EXACT [ChEBI:]
is_a: CHEBI:24471
relationship: has_part CHEBI:24859

[Term]
id: CHEBI:37138
name: astatine molecular entity
synonym: "astatine compounds" EXACT [ChEBI:]
synonym: "astatine molecular entity" EXACT [ChEBI:]
synonym: "astatine molecular entities" EXACT [ChEBI:]
is_a: CHEBI:24471
relationship: has_part CHEBI:30415

[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" EXACT [IUPAC:]
synonym: "diastatine" EXACT IUPAC_NAME [IUPAC:]
synonym: "At2" RELATED FORMULA [ChEBI:]
synonym: "[At][At]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/At2/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BSXAZQBJJWCDAY-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:122702 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:31665-25-5 "CAS Registry Number"
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(.)" EXACT [IUPAC:]
synonym: "monoastatine" EXACT IUPAC_NAME [IUPAC:]
synonym: "At" RELATED FORMULA [ChEBI:]
synonym: "[At]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/At" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYAP" RELATED InChIKey [ChEBI:]
xref: Gmelin:40440 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number"
is_a: CHEBI:37139

[Term]
id: CHEBI:30418
name: hydrogen astatide
def: "An astatine molecular entity that has formula AtH." []
synonym: "astatane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HAt" EXACT [IUPAC:]
synonym: "hydrogen astatide" EXACT IUPAC_NAME [IUPAC:]
synonym: "astatidohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HAt]" EXACT [IUPAC:]
synonym: "AtH" RELATED FORMULA [ChEBI:]
synonym: "[At][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/AtH/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGLQOBBPBPTBQS-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:532398 "Gmelin Registry Number"
is_a: CHEBI:37138
relationship: is_conjugate_acid_of CHEBI:30417
is_a: CHEBI:37140
is_a: CHEBI:37176

[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" EXACT [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" EXACT [ChEBI:]
synonym: "acid chloride" EXACT [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" EXACT [ChEBI:]
synonym: "acyl fluorides" EXACT [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(-)" EXACT [NIST Chemistry WebBook:]
synonym: "difluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[ClF2](-)" EXACT [ChEBI:]
synonym: "ClF2" RELATED FORMULA [ChEBI:]
synonym: "F[Cl-]F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClF2/c2-1-3/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WONOLTWTXSUXQB-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:16892-05-0 "CAS Registry Number"
xref: Gmelin:259588 "Gmelin Registry Number"
is_a: CHEBI:37765

[Term]
id: CHEBI:30123
name: trifluorochlorine
def: "A halohalide that has formula ClF3." []
synonym: "chlorotrifluoride" EXACT [NIST Chemistry WebBook:]
synonym: "trifluoro-lambda(3)-chlorane" EXACT IUPAC_NAME [IUPAC:]
synonym: "trifluorure de chlore" EXACT [ChemIDplus:]
synonym: "[ClF3]" EXACT [ChEBI:]
synonym: "chlorine trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF3" EXACT [ChEBI:]
synonym: "trifluoridochlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF3" RELATED FORMULA [ChEBI:]
synonym: "FCl(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClF3/c2-1(3)4" EXACT InChI [ChEBI:]
synonym: "InChIKey=JOHWNGGYGAVMGU-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7790-91-2 "CAS Registry Number"
xref: Gmelin:1439 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7790-91-2 "CAS Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "fluoridochlorine(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF+" EXACT [NIST Chemistry WebBook:]
synonym: "ClF" RELATED FORMULA [ChEBI:]
synonym: "F[Cl+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClF/c1-2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BFNXPMYZRJXOIV-UHFFFAOYAP" EXACT 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" EXACT [ChemIDplus:]
synonym: "ClF" EXACT [IUPAC:]
synonym: "ClF" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "FCl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClF/c1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMRRUNXAWXNVFW-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7790-89-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:7790-89-8 "CAS Registry Number"
is_a: CHEBI:50554

[Term]
id: CHEBI:30125
name: tetrafluorochlorate(1-)
def: "A halohalide that has formula ClF4." []
synonym: "[ClF4](-)" EXACT [ChEBI:]
synonym: "ClF4(-)" EXACT [IUPAC:]
synonym: "tetrafluoridochlorate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClF4" RELATED FORMULA [ChEBI:]
synonym: "F[Cl-](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClF4/c2-1(3,4)5/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRWFHPLMQGPJCY-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:259998 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "[ClF4](+)" EXACT [ChEBI:]
synonym: "ClF4" RELATED FORMULA [ChEBI:]
synonym: "F[Cl+](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClF4/c2-1(3,4)5/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSKFOWYIDMDIKP-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Gmelin:100893 "Gmelin Registry Number"
is_a: CHEBI:37765

[Term]
id: CHEBI:36562
name: main-group coordination entity
synonym: "main-group coordination entities" EXACT [ChEBI:]
synonym: "main group coordination compounds" EXACT [ChEBI:]
is_a: CHEBI:33240
is_a: CHEBI:33579

[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" EXACT [ChEBI:]
synonym: "transition metal molecular entity" EXACT [ChEBI:]
relationship: has_part CHEBI:27081
is_a: CHEBI:23367

[Term]
id: CHEBI:33498
name: actinoid molecular entity
synonym: "actinoid molecular entities" EXACT [ChEBI:]
synonym: "actinoid compounds" EXACT [ChEBI:]
is_a: CHEBI:33497
relationship: has_part CHEBI:33320

[Term]
id: CHEBI:33499
name: uranium molecular entity
synonym: "uranium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33498
relationship: has_part CHEBI:27214
is_a: CHEBI:33677

[Term]
id: CHEBI:37587
name: uranium coordination entity
synonym: "uranium coordination entities" EXACT [ChEBI:]
synonym: "uranium coordination compounds" EXACT [ChEBI:]
is_a: CHEBI:33499
is_a: CHEBI:33861

[Term]
id: CHEBI:33430
name: uranium halide
synonym: "uranium halides" EXACT [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]" EXACT [IUPAC:]
synonym: "Hexafluorouranium" EXACT [NIST Chemistry WebBook:]
synonym: "F6U" RELATED FORMULA [ChEBI:]
synonym: "F[U](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.U/h6*1H;/q;;;;;;+6/p-6/f6F.U/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SANRKQGLYCLAFE-YKYFQTKJCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:2923 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7783-81-5 "CAS Registry Number"
xref: ChemIDplus:7783-81-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "U" RELATED FORMULA [ChEBI:]
is_a: CHEBI:50559

[Term]
id: CHEBI:33500
name: uranium cation
synonym: "uranium cations" EXACT [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:32996
alt_id: CHEBI:49935
def: "A monoatomic uranium that has formula U." []
synonym: "uranium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "uranium" RELATED [IUPAC:]
synonym: "U(0)" EXACT [IUPAC:]
synonym: "URANIUM ATOM" EXACT [MSDchem:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/U" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYAP" RELATED InChIKey [ChEBI:]
xref: Gmelin:16315 "Gmelin Registry Number"
xref: MSDchem:U1 "MSDchem"
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2U" EXACT InChI [ChEBI:]
synonym: "InChIKey=VANPZBANAIIRJW-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:396577 "Gmelin Registry Number"
is_a: CHEBI:50559

[Term]
id: CHEBI:37216
name: actinium molecular entity
is_a: CHEBI:33773
relationship: has_part CHEBI:33337
is_a: CHEBI:33498
is_a: CHEBI:33677

[Term]
id: CHEBI:37302
name: thorium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33385
is_a: CHEBI:33677

[Term]
id: CHEBI:37339
name: thorium dioxide
def: "A thorium molecular entity that has formula O2Th." []
synonym: "thoria" EXACT [ChemIDplus:]
synonym: "ThO2" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.Th" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCUFMDLYAMJYST-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1314-20-1 "CAS Registry Number"
xref: Gmelin:141638 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1314-20-1 "CAS Registry Number"
is_a: CHEBI:37302

[Term]
id: CHEBI:37303
name: protactinium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33386
is_a: CHEBI:33677

[Term]
id: CHEBI:37305
name: neptunium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33387
is_a: CHEBI:33677

[Term]
id: CHEBI:37306
name: plutonium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33388
is_a: CHEBI:33677

[Term]
id: CHEBI:37307
name: americium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33389
is_a: CHEBI:33677

[Term]
id: CHEBI:37308
name: curium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33390
is_a: CHEBI:33677

[Term]
id: CHEBI:37309
name: berkelium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33391
is_a: CHEBI:33677

[Term]
id: CHEBI:37310
name: californium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33392
is_a: CHEBI:33677

[Term]
id: CHEBI:37311
name: einsteinium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33393
is_a: CHEBI:33677

[Term]
id: CHEBI:37312
name: fermium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33394
is_a: CHEBI:33677

[Term]
id: CHEBI:37313
name: mendelevium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33395
is_a: CHEBI:33677

[Term]
id: CHEBI:37314
name: nobelium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33396
is_a: CHEBI:33677

[Term]
id: CHEBI:37315
name: lawrencium molecular entity
is_a: CHEBI:33498
relationship: has_part CHEBI:33397
is_a: CHEBI:33676

[Term]
id: CHEBI:33741
name: chromium group molecular entity
synonym: "chromium group molecular entity" EXACT [ChEBI:]
synonym: "chromium group molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33676
relationship: has_part CHEBI:33350
is_a: CHEBI:33497

[Term]
id: CHEBI:23237
name: chromium molecular entity
synonym: "chromium molecular entities" EXACT [ChEBI:]
synonym: "chromium molecular entity" EXACT [ChEBI:]
synonym: "chromium compounds" EXACT [ChEBI:]
is_a: CHEBI:33741
relationship: has_part CHEBI:28073

[Term]
id: CHEBI:35403
name: chromium coordination entity
synonym: "chromium coordination entities" EXACT [ChEBI:]
synonym: "chromium coordination compounds" EXACT [ChEBI:]
is_a: CHEBI:23237
is_a: CHEBI:33861

[Term]
id: CHEBI:35401
name: chromium oxoacid
synonym: "oxoacids of chromium" EXACT [ChEBI:]
synonym: "chromium oxoacid" EXACT [ChEBI:]
synonym: "chromium oxoacids" EXACT [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" EXACT [ChemIDplus:]
synonym: "tetraoxochromic acid" EXACT [IUPAC:]
synonym: "dihydroxidodioxidochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromic acid" EXACT [ChemIDplus:]
synonym: "[CrO2(OH)2]" EXACT [ChEBI:]
synonym: "H2CrO4" EXACT [IUPAC:]
synonym: "CrH2O4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Cr](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fCr.2HO.2O/h;2*1h;;/qm;2*-1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRVSOGSZCMJSLX-JUVDOGIUCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:25982 "Gmelin Registry Number"
xref: ChemIDplus:7738-94-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "dichlorodioxochromium" EXACT [NIST Chemistry WebBook:]
synonym: "chromium(VI) dioxychloride" EXACT [ChemIDplus:]
synonym: "(T-4)-dichlorodioxochromium" EXACT [ChemIDplus:]
synonym: "[CrCl2O2]" EXACT [MolBase:]
synonym: "dioxodichlorochromium" EXACT [NIST Chemistry WebBook:]
synonym: "chromyl chloride" EXACT [NIST Chemistry WebBook:]
synonym: "chromyl dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl2CrO2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cr](Cl)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Cr.2O/h2*1H;;;/q;;+2;;/p-2/f2Cl.Cr.2O/h2*1h;;;/q2*-1;m;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AHXGRMIPHCAXFP-WYIDCZCACZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14977-61-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:14977-61-8 "CAS Registry Number"
xref: MolBase:620 "MolBase"
xref: Gmelin:2231 "Gmelin Registry Number"
relationship: has_functional_parent CHEBI:33143
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Dichromsaeure" EXACT [ChEBI:]
synonym: "[(HO)Cr(O)2OCr(O)2(OH)]" EXACT [ChEBI:]
synonym: "Cr2H2O7" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Cr](=O)(=O)O[Cr](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cr.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/f2Cr.2HO.5O/h;;2*1h;;;;;/q2m;2*-1;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMMUKUYEPRGBFB-XDIGVAEBCM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13530-68-2 "CAS Registry Number"
xref: Gmelin:101517 "Gmelin Registry Number"
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" EXACT [ChEBI:]
is_a: CHEBI:35403

[Term]
id: CHEBI:35408
name: chromium fluoride
synonym: "chromium fluorides" EXACT [ChEBI:]
is_a: CHEBI:35407

[Term]
id: CHEBI:33041
name: chromium pentafluoride
def: "A chromium fluoride that has formula CrF5." []
synonym: "[CrF5]" EXACT [MolBase:]
synonym: "CrF5" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.5FH/h;5*1H/q+5;;;;;/p-5/fCr.5F/h;5*1h/qm;5*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMKYWARVLGERCK-UZINODRTCK" EXACT InChIKey [ChEBI:]
xref: Gmelin:2374 "Gmelin Registry Number"
xref: MolBase:199 "MolBase"
is_a: CHEBI:35408

[Term]
id: CHEBI:33044
name: chromium hexafluoride
def: "A chromium fluoride that has formula CrF6." []
synonym: "[CrF6]" EXACT [MolBase:]
synonym: "hexafluoridochromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrF6" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.6FH/h;6*1H/q+6;;;;;;/p-6/fCr.6F/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLMUYRIFFZDBSE-LVLVAQPMCU" EXACT InChIKey [ChEBI:]
xref: MolBase:411 "MolBase"
xref: Gmelin:26615 "Gmelin Registry Number"
is_a: CHEBI:35408

[Term]
id: CHEBI:53352
name: chromium chloride
def: "Any of the chlorides of chromium." []
synonym: "chromium chlorides" EXACT [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" EXACT [ChEBI:]
synonym: "Chromium trichloride" EXACT [ChemIDplus:]
synonym: "Trichlorochromium" EXACT [ChemIDplus:]
synonym: "Puratronic chromium chloride" EXACT [ChemIDplus:]
synonym: "chromium(3+) trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chromic chloride" EXACT [ChemIDplus:]
synonym: "Chromium(III) chloride" EXACT [ChemIDplus:]
synonym: "Chromium chloride" EXACT [ChemIDplus:]
synonym: "Cl3Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cl-].[Cl-].[Cl-].[Cr+3]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Cr/h3*1H;/q;;;+3/p-3/f3Cl.Cr/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QSWDMMVNRMROPK-NHPJUWCSCN" EXACT InChIKey [ChEBI:]
xref: Gmelin:1890 "Gmelin Registry Number"
xref: Gmelin:532690 "Gmelin Registry Number"
xref: ChemIDplus:10025-73-7 "CAS Registry Number"
xref: CiteXplore:1108802 "PubMed citation"
xref: ChemIDplus:39345-92-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:10025-73-7 "CAS Registry Number"
xref: Gmelin:130477 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "[CrAcac2]" EXACT [MolBase:]
synonym: "bis(pentane-2,4-dionato-O,O')chromium" EXACT [ChemIDplus:]
synonym: "[Cr(acac)2]" EXACT [IUPAC:]
synonym: "C10H14CrO4" RELATED FORMULA [ChEBI:]
synonym: "CC1=[O][Cr++]2([O]=C(C)[CH-]1)[O]=C(C)[CH-]C(C)=[O]2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H7O2.Cr/c2*1-4(6)3-5(2)7;/h2*3H,1-2H3;/q2*-1;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCHSWVKCCGSOCY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MolBase:409 "MolBase"
xref: ChemIDplus:14024-50-1 "CAS Registry Number"
xref: Gmelin:487208 "Gmelin Registry Number"
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]" EXACT [MolBase:]
synonym: "(OC-6-11)-tris(2,4-pentanedionato-kappaO,kappaO')chromium" EXACT [ChemIDplus:]
synonym: "chromium(III) 2,4-dioxopentan-3-ide" EXACT [IUPAC:]
synonym: "tris(2,4-pentanedionato-O,O')chromium" EXACT [NIST Chemistry WebBook:]
synonym: "chromium(3+) acetylacetonate" EXACT [NIST Chemistry WebBook:]
synonym: "[Cr(acac)3]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C5H7O2.Cr/c3*1-4(6)3-5(2)7;/h3*3H,1-2H3;/q3*-1;+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=GMJCSPGGZSWVKI-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:6820 "Gmelin Registry Number"
xref: ChemIDplus:21679-31-2 "CAS Registry Number"
xref: MolBase:228 "MolBase"
xref: NIST Chemistry WebBook:21679-31-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "oxides of chromium" EXACT [ChEBI:]
synonym: "Chromoxide" EXACT [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]" EXACT [IUPAC:]
synonym: "[Cr(O2)2O]" EXACT [MolBase:]
synonym: "oxidodiperoxidochromium(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO5" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr]123OO1.O2O3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.2O2.O/c;2*1-2;/q+4;2*-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ANAFPUYYILZVJQ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MolBase:1211 "MolBase"
xref: Gmelin:101104 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "CrO4" RELATED FORMULA [ChEBI:]
synonym: "O1O[Cr]11OO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.2O2/c;2*1-2/q+4;2*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VREOWBWJKZXEHG-UHFFFAOYAE" EXACT 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-)" EXACT [IUPAC:]
synonym: "[Cr(O2)4](2-)" EXACT [ChEBI:]
synonym: "CrO8" RELATED FORMULA [ChEBI:]
synonym: "O1O[Cr--]112345OO1.O2O3.O4O5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.4O2/c;4*1-2/q+6;4*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FGHHNVJVXSCJBN-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
is_a: CHEBI:48235

[Term]
id: CHEBI:48240
name: chromium trioxide
def: "A chromium oxide that has formula CrO3." []
synonym: "[CrO3]" EXACT [MolBase:]
synonym: "chromium(VI) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chromtrioxid" EXACT [ChemIDplus:]
synonym: "chromium(6+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "anhydride chromique" EXACT [ChemIDplus:]
synonym: "Chromsaeureanhydrid" EXACT [ChemIDplus:]
synonym: "chromic trioxide" EXACT [ChemIDplus:]
synonym: "Chrom(VI)-oxid" EXACT [ChEBI:]
synonym: "chromic oxide" EXACT [NIST Chemistry WebBook:]
synonym: "red oxide of chromium" EXACT [NIST Chemistry WebBook:]
synonym: "trioxyde de chrome" EXACT [ChemIDplus:]
synonym: "monochromium trioxide" EXACT [NIST Chemistry WebBook:]
synonym: "chromium trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromic anhydride" EXACT [ChemIDplus:]
synonym: "CrO3" EXACT [IUPAC:]
synonym: "CrO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr](=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.3O" EXACT InChI [ChEBI:]
synonym: "InChIKey=WGLPBDUCMAPZCE-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1333-82-0 "CAS Registry Number"
xref: ChemIDplus:1333-82-0 "CAS Registry Number"
xref: MolBase:621 "MolBase"
xref: MolBase:1204 "MolBase"
xref: Gmelin:15491 "Gmelin Registry Number"
is_a: CHEBI:48235

[Term]
id: CHEBI:48242
name: dichromium trioxide
def: "A chromium oxide that has formula Cr2O3." []
synonym: "chromia" EXACT [ChemIDplus:]
synonym: "green oxide of chromium" EXACT [ChemIDplus:]
synonym: "Chrom(III)-oxid" EXACT [ChEBI:]
synonym: "chromium(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium sesquioxide" EXACT [ChemIDplus:]
synonym: "chromium(3+) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "green chromium oxide" EXACT [ChemIDplus:]
synonym: "chromium(III) sesquioxide" EXACT [ChemIDplus:]
synonym: "dichromium trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cr2O3" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr]O[Cr]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cr.3O" EXACT InChI [ChEBI:]
synonym: "InChIKey=QDOXWKRWXJOMAK-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:11116 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1308-38-9 "CAS Registry Number"
xref: ChemIDplus:1308-38-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "chromium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CrO2" EXACT [IUPAC:]
synonym: "Chromdioxid" EXACT [ChEBI:]
synonym: "CrO2" RELATED FORMULA [ChEBI:]
synonym: "O=[Cr]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.2O" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYTAKQFHWFYBMA-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:18391 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12018-01-8 "CAS Registry Number"
xref: ChemIDplus:12018-01-8 "CAS Registry Number"
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]" EXACT [MolBase:]
synonym: "CrH9N3O4" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Cr]12(OO1)(OO2)([N]([H])([H])[H])[N]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.3H3N.2O2/c;;;;2*1-2/h;3*1H3;;/q+4;;;;2*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFWXCLKOJUAPPW-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MolBase:883 "MolBase"
xref: Gmelin:130836 "Gmelin Registry Number"
is_a: CHEBI:35403

[Term]
id: CHEBI:50368
name: tris(nicotinato)chromium
def: "A chromium coordination entity that has formula C18H12CrN3O6." []
synonym: "chromium nicotinate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5NO2.Cr/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3/f3C6H4NO2.Cr/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSPQQAUTCRWLGR-CDNMZDIZCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:64452-96-6 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "chromium(III) trispicolinate" EXACT [ChemIDplus:]
synonym: "chromium picolinate" EXACT [ChemIDplus:]
synonym: "picolinic acid, chromium salt" EXACT [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" EXACT [ChemIDplus:]
synonym: "tris(2-pyridinecarboxylato-N(1),O(2))chromium" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C6H5NO2.Cr/c3*8-6(9)5-3-1-2-4-7-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3/f3C6H4NO2.Cr/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CBDQOLKNTOMMTL-CDNMZDIZCR" EXACT InChIKey [ChEBI:]
xref: Gmelin:392628 "Gmelin Registry Number"
xref: ChemIDplus:14639-25-9 "CAS Registry Number"
xref: Gmelin:1305220 "Gmelin Registry Number"
xref: Beilstein:456376 "Beilstein Registry Number"
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: "tetranitrosylchromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Cr(NO)4]" EXACT [MolBase:]
synonym: "CrN4O4" RELATED FORMULA [ChEBI:]
synonym: "O=N[Cr](N=O)(N=O)N=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr.4NO/c;4*1-2/q+4;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BJQMONNCDQRNIO-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MolBase:1731 "MolBase"
xref: Gmelin:26980 "Gmelin Registry Number"
is_a: CHEBI:35403

[Term]
id: CHEBI:25370
name: molybdenum molecular entity
synonym: "molybdenum molecular entities" EXACT [ChEBI:]
synonym: "molybdenum compounds" EXACT [ChEBI:]
is_a: CHEBI:33741
relationship: has_part CHEBI:28685

[Term]
id: CHEBI:35202
name: molybdenum coordination entity
synonym: "molybdenum coordination compounds" EXACT [ChEBI:]
synonym: "molybdenum coordination entities" EXACT [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-)" EXACT [MolBase:]
synonym: "tetraperoxidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoO8" RELATED FORMULA [ChEBI:]
synonym: "O1O[Mo--]112345OO1.O2O3.O4O5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.4O2/c;4*1-2/q+6;4*-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NLVJOAOXGDPQRQ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: MolBase:896 "MolBase"
xref: Gmelin:27039 "Gmelin Registry Number"
is_a: CHEBI:35202

[Term]
id: CHEBI:30696
name: trichloridooxidomolybdenum
def: "A molybdenum coordination entity that has formula Cl3MoO." []
synonym: "[MoCl3O]" EXACT [MolBase:]
synonym: "O=MoCl3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Mo.O/h3*1H;;/q;;;+3;/p-3/f3Cl.Mo.O/h3*1h;;/q3*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=LYGRUQGJJFJQCK-SIRZAKJUCU" EXACT InChIKey [ChEBI:]
xref: Gmelin:25938 "Gmelin Registry Number"
xref: MolBase:1411 "MolBase"
is_a: CHEBI:35202

[Term]
id: CHEBI:30695
name: trichloridonitridomolybdenum
def: "A molybdenum coordination entity that has formula Cl3MoN." []
synonym: "trichloridonitridomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "N#MoCl3" EXACT [ChEBI:]
synonym: "trichloridonitridomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl3N]" EXACT [MolBase:]
synonym: "Cl3MoN" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Mo.N/h3*1H;;/q;;;+3;/p-3/f3Cl.Mo.N/h3*1h;;/q3*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HXSUIOJRXKWNOL-LNTONTRYCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:81953 "Gmelin Registry Number"
xref: MolBase:1359 "MolBase"
is_a: CHEBI:35202

[Term]
id: CHEBI:30713
name: trichloridoselenidomolybdenum
def: "A molybdenum coordination entity that has formula Cl3MoSe." []
synonym: "Se=MoCl3" EXACT [ChEBI:]
synonym: "trichloridoselenidomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloridoselenidomolybdenum(V)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoCl3Se]" EXACT [MolBase:]
synonym: "Cl3MoSe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Mo.Se/h3*1H;;/q;;;+3;/p-3/f3Cl.Mo.Se/h3*1h;;/q3*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ALMSDFXBBAUJSD-CVANOWMWCL" EXACT InChIKey [ChEBI:]
xref: MolBase:1395 "MolBase"
is_a: CHEBI:35202

[Term]
id: CHEBI:21437
name: molybdenum cofactor
def: "The molybdenum complex of the molybdopterin prosthetic group (ligand)." []
synonym: "molybdenum cofactor" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mo-molybdopterin cofactors" EXACT [ChEBI:]
synonym: "Molybdenum cofactor" EXACT [ChemIDplus:]
xref: ChemIDplus:73508-07-3 "CAS Registry Number"
relationship: has_role CHEBI:25372
is_a: CHEBI:35202

[Term]
id: CHEBI:30409
name: iron-sulfur-molybdenum cofactor
def: "A molybdenum coordination entity that has formula C7H6Fe7MoNO7S9." []
synonym: "Fe-Mo cofactor" EXACT [UniProt:]
synonym: "FeMoco" EXACT [COMe:]
synonym: "iron-molybdenum cofactor" EXACT [UniProt:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC7H6O7.7Fe.Mo.N.9S/q-4;;;;;;;;m;;;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JXAGKWUTUNXJFZ-ZHJKRBAACI" EXACT InChIKey [ChEBI:]
xref: COMe:MOL000083 "COMe"
is_a: CHEBI:35202
relationship: has_part CHEBI:48796

[Term]
id: CHEBI:36267
name: molybdenum oxoacid
synonym: "oxoacids of molybdenum" EXACT [ChEBI:]
synonym: "molybdenum oxoacids" EXACT [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" EXACT [ChEBI:]
synonym: "molybdic(VI) acid" EXACT [ChemIDplus:]
synonym: "[MoO2(OH)2]" EXACT [ChEBI:]
synonym: "molybdic acid" EXACT [NIST Chemistry WebBook:]
synonym: "H2MoO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fMo.2HO.2O/h;2*1h;;/qm;2*-1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VLAPMBHFAWRUQP-WOWFYWFFCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:26071 "Gmelin Registry Number"
xref: ChemIDplus:7782-91-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7782-91-4 "CAS Registry Number"
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)]" EXACT [ChEBI:]
synonym: "mu-oxido-bis(hydroxidodioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2Mo2O7" EXACT [IUPAC:]
synonym: "H2Mo2O7" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mo](=O)(=O)O[Mo](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Mo.2H2O.5O/h;;2*1H2;;;;;/q2*+1;;;;;;;/p-2/f2Mo.2HO.5O/h;;2*1h;;;;;/q2m;2*-1;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IKZCNEIJHFHRGH-RZZSJNRTCG" EXACT 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-)" EXACT [MolBase:]
synonym: "C7MoN7" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-5](C#N)(C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/7CN.Mo/c7*1-2;/q;;;;;;;-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=NUIMMHWFIJYECW-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: MolBase:284 "MolBase"
xref: Gmelin:815456 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/7CN.Mo/c7*1-2;/q;;;;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=LIVMYBBJDDHHDT-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: MolBase:319 "MolBase"
xref: Gmelin:815457 "Gmelin Registry Number"
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]" EXACT [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=1/4C8H11P.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-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: Gmelin:161358 "Gmelin Registry Number"
xref: MolBase:736 "MolBase"
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]" EXACT [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=1/4C8H11P.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-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: MolBase:731 "MolBase"
xref: Gmelin:161357 "Gmelin Registry Number"
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-)" EXACT [ChemIDplus:]
synonym: "tetrasulfidomolybdate(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoS4](2-)" EXACT [MolBase:]
synonym: "tetrathioxomolybdate(2-)" EXACT [ChemIDplus:]
synonym: "tetrasulfidomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiomolybdate" EXACT [ChemIDplus:]
synonym: "tetrathiomolybdate" EXACT [ChemIDplus:]
synonym: "MoS4" RELATED FORMULA [ChEBI:]
synonym: "[S-][Mo]([S-])(=S)=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.4S/q;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXVCSRUYMINUSF-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:2452 "Gmelin Registry Number"
xref: ChemIDplus:16330-92-0 "CAS Registry Number"
xref: MolBase:788 "MolBase"
is_a: CHEBI:35202

[Term]
id: CHEBI:37775
name: molybdenum oxide
synonym: "molybdenum oxides" EXACT [ChEBI:]
is_a: CHEBI:35202

[Term]
id: CHEBI:37772
name: nonaoxidotrimolybdenum
def: "A molybdenum oxide that has formula Mo3O9." []
synonym: "trimolybdenum nonaoxide" EXACT [NIST Chemistry WebBook:]
synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdenum)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O6(mu-O)3]" EXACT [ChEBI:]
synonym: "hexaoxidotri-mu-oxido-triangulo-trimolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O9]" EXACT [ChEBI:]
synonym: "Mo3O9" RELATED FORMULA [ChEBI:]
synonym: "O=[Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Mo.9O" EXACT InChI [ChEBI:]
synonym: "InChIKey=PTUMCTKUEJBCQN-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12163-83-6 "CAS Registry Number"
xref: Gmelin:102390 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "cyclo-tri-mu-oxido-tris(dioxidomolybdate)(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Mo3O9](2-)" EXACT [ChEBI:]
synonym: "Mo3O9" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mo]1(=O)O[Mo]([O-])(=O)O[Mo](=O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Mo.9O/q;;;;;;;;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XANKEDIWVADWTG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:2426764 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "[Mo3O6(mu-O)3](-)" EXACT [ChEBI:]
synonym: "Mo3O9" RELATED FORMULA [ChEBI:]
synonym: "[O-][Mo]1(=O)O[Mo](=O)(=O)O[Mo](=O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Mo.9O/q;;;;;;;;;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=KCNIBHSUPLESHF-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:2426765 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "molybdenum trioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoO3]" EXACT [MolBase:]
synonym: "MoO3" RELATED FORMULA [ChEBI:]
synonym: "O=[Mo](=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.3O" EXACT InChI [ChEBI:]
synonym: "InChIKey=JKQOBWVOAYFWKG-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: MolBase:526 "MolBase"
xref: Gmelin:100822 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1313-27-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "[MoF4]" EXACT [MolBase:]
synonym: "molybdenum tetrafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F4Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Mo/h4*1H;/q;;;;+4/p-4/f4F.Mo/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LNDHQUDDOUZKQV-KTAHQYCDCI" EXACT InChIKey [ChEBI:]
xref: Gmelin:2153 "Gmelin Registry Number"
xref: MolBase:417 "MolBase"
xref: NIST Chemistry WebBook:23412-45-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "[MoCl3]" EXACT [MolBase:]
synonym: "molybdenum trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "trichloromolybdenum" EXACT [ChemIDplus:]
synonym: "trichloridomolybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Mo" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Mo/h3*1H;/q;;;+3/p-3/f3Cl.Mo/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSSVQAGPXAAOPV-PHOJRTQKCY" EXACT InChIKey [ChEBI:]
xref: Gmelin:1761 "Gmelin Registry Number"
xref: MolBase:1358 "MolBase"
xref: ChemIDplus:13478-18-7 "CAS Registry Number"
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]" EXACT [MolBase:]
synonym: "molybdenum trifluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoF3" EXACT [IUPAC:]
synonym: "molybdenum(III) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F3Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3FH.Mo/h3*1H;/q;;;+3/p-3/f3F.Mo/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FASQHUUAEIASQS-SZRBKANUCZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:100825 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:20193-58-2 "CAS Registry Number"
xref: MolBase:418 "MolBase"
is_a: CHEBI:48241

[Term]
id: CHEBI:30711
name: molybdenum pentafluoride
def: "A molybdenum halide that has formula F5Mo." []
synonym: "[MoF5]" EXACT [MolBase:]
synonym: "MoF5" EXACT [IUPAC:]
synonym: "molybdenum pentafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(5+) fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(V) fluoride" EXACT [IUPAC:]
synonym: "F5Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5FH.Mo/h5*1H;/q;;;;;+5/p-5/f5F.Mo/h5*1h;/q5*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NBJFDNVXVFBQDX-RENLBYHICL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:13819-84-6 "CAS Registry Number"
xref: MolBase:416 "MolBase"
xref: Gmelin:2499 "Gmelin Registry Number"
is_a: CHEBI:48241

[Term]
id: CHEBI:30635
name: molybdenum pentachloride
def: "A molybdenum halide that has formula Cl5Mo." []
synonym: "[MoCl5]" EXACT [MolBase:]
synonym: "molybdenum(5+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "pentachloromolybdenum" EXACT [ChemIDplus:]
synonym: "molybdenum pentachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoCl5" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5ClH.Mo/h5*1H;/q;;;;;+5/p-5/f5Cl.Mo/h5*1h;/q5*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GICWIDZXWJGTCI-XENSJSFFCL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10241-05-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:10241-05-1 "CAS Registry Number"
xref: MolBase:309 "MolBase"
xref: Gmelin:2604 "Gmelin Registry Number"
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]" EXACT [MolBase:]
synonym: "MoF6" EXACT [IUPAC:]
synonym: "hexafluoromolybdenum" EXACT [NIST Chemistry WebBook:]
synonym: "molybdenum hexafluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "F6Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+6/p-6/f6F.Mo/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RLCOZMCCEKDUPY-RBGLHVNLCF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7783-77-9 "CAS Registry Number"
xref: ChemIDplus:7783-77-9 "CAS Registry Number"
xref: MolBase:202 "MolBase"
xref: Gmelin:2674 "Gmelin Registry Number"
is_a: CHEBI:48241

[Term]
id: CHEBI:30634
name: molybdenum tetrachloride
def: "A molybdenum halide that has formula Cl4Mo." []
synonym: "[MoCl4]" EXACT [MolBase:]
synonym: "molybdenum tetrachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "molybdenum(4+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoCl4" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Mo/h4*1H;/q;;;;+4/p-4/f4Cl.Mo/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYMJNIHGVDEDFX-UPPVDTSQCK" EXACT InChIKey [ChEBI:]
xref: MolBase:517 "MolBase"
xref: ChemIDplus:13320-71-3 "CAS Registry Number"
xref: Gmelin:2465 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:13320-71-3 "CAS Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8CN.Mo/c8*1-2;/q;;;;;;;;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=RCJREYIYHXQYTM-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: MolBase:156 "MolBase"
xref: Gmelin:143770 "Gmelin Registry Number"
xref: Gmelin:83854 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Mo/c6*1-2;/q;;;;;;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMVPMWVCVJOBCF-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: MolBase:323 "MolBase"
xref: Gmelin:815243 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8CN.Mo/c8*1-2;/q;;;;;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=VNJQZMZKKKXDJM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: MolBase:152 "MolBase"
xref: Gmelin:83852 "Gmelin Registry Number"
xref: Gmelin:83853 "Gmelin Registry Number"
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]" EXACT [MolBase:]
synonym: "tetrachloridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "MoCl4O" EXACT [IUPAC:]
synonym: "tetrachlorooxomolybdenum" EXACT [IUPAC:]
synonym: "O=MoCl4" EXACT [ChEBI:]
synonym: "Cl4MoO" RELATED FORMULA [ChEBI:]
synonym: "Cl[Mo](Cl)(Cl)(Cl)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4ClH.Mo.O/h4*1H;;/q;;;;+4;/p-4/f4Cl.Mo.O/h4*1h;;/q4*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYEGPKGLVUUIGD-ABRYKXDGCX" EXACT InChIKey [ChEBI:]
xref: MolBase:1524 "MolBase"
xref: Gmelin:82276 "Gmelin Registry Number"
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]" EXACT [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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C26H24P2.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;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZEYRIXZZLVGNMH-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:59731 "Gmelin Registry Number"
xref: MolBase:747 "MolBase"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo.6H2O/h;6*1H2/q+3;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SLMKFJLGFSWFJD-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:49757 "Gmelin Registry Number"
xref: MolBase:552 "MolBase"
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]" EXACT [MolBase:]
synonym: "tetrafluoridooxidomolybdenum(VI)" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=MoF4" EXACT [ChEBI:]
synonym: "F4MoO" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Mo.O/h4*1H;;/q;;;;+4;/p-4/f4F.Mo.O/h4*1h;;/q4*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNQWRUOYFUZKDU-USUJWYKACX" EXACT InChIKey [ChEBI:]
xref: MolBase:522 "MolBase"
xref: Gmelin:101090 "Gmelin Registry Number"
xref: Gmelin:555842 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "[MoCl4Py2]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5N.4ClH.Mo/c2*1-2-4-6-5-3-1;;;;;/h2*1-5H;4*1H;/q;;;;;;+4/p-4/f2C5H5N.4Cl.Mo/h;;4*1h;/q;;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXMZHCWKRBEVLI-MMMVKWSNCM" EXACT InChIKey [ChEBI:]
xref: Gmelin:1047141 "Gmelin Registry Number"
xref: MolBase:571 "MolBase"
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-)" EXACT [MolBase:]
synonym: "C6MoN6" RELATED FORMULA [ChEBI:]
synonym: "N#C[Mo-4](C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Mo/c6*1-2;/q;;;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMKYKIOPCHJPPF-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:364683 "Gmelin Registry Number"
xref: MolBase:321 "MolBase"
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: "hexafluoromolybdate(2-)" EXACT [IUPAC:]
synonym: "hexafluoridomolybdate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MoF6](2-)" EXACT [MolBase:]
synonym: "F6Mo" RELATED FORMULA [ChEBI:]
synonym: "F[Mo--](F)(F)(F)(F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6FH.Mo/h6*1H;/q;;;;;;+4/p-6/f6F.Mo/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFDSCFZKYADRQA-RBGLHVNLCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:217720 "Gmelin Registry Number"
xref: MolBase:1513 "MolBase"
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]" EXACT [MolBase:]
synonym: "F4MoSe" RELATED FORMULA [ChEBI:]
synonym: "F[Mo](F)(F)(F)=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Mo.Se/h4*1H;;/q;;;;+4;/p-4/f4F.Mo.Se/h4*1h;;/q4*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AKJWDGGXUZAMHK-PILSRUFCCO" EXACT InChIKey [ChEBI:]
xref: MolBase:1049 "MolBase"
is_a: CHEBI:35202

[Term]
id: CHEBI:30715
name: tetrafluoro(thioxo)molybdenum
def: "A molybdenum coordination entity that has formula F4MoS." []
synonym: "[MoF4S]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Mo.S/h4*1H;;/q;;;;+4;/p-4/f4F.Mo.S/h4*1h;;/q4*-1;m;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZGZZKHMWOJZSQ-WGACFKIQCK" EXACT InChIKey [ChEBI:]
xref: MolBase:1048 "MolBase"
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]" EXACT [ChEBI:]
synonym: "tetracarbonylbis(hexamethylphosphorous triamide-P)molybdenum" EXACT [NIST Chemistry WebBook:]
synonym: "tetracarbonylbis(tris(dimethylamine)phosphine)molybdenum" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H18N3P.4CO.Mo/c2*1-7(2)10(8(3)4)9(5)6;4*1-2;/h2*1-6H3;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRPWFDPCHCSIQK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2317687 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:27342-90-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Mo2" RELATED FORMULA [ChEBI:]
synonym: "[Mo]#[Mo]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Mo" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZGHDMISTQPRNRG-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: Gmelin:25327 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:12596-54-2 "CAS Registry Number"
is_a: CHEBI:37237

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

[Term]
id: CHEBI:33742
name: tungsten molecular entity
synonym: "tungsten molecular entity" EXACT [ChEBI:]
synonym: "tungsten compounds" EXACT [ChEBI:]
synonym: "tungsten molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33741
relationship: has_part CHEBI:27998

[Term]
id: CHEBI:35233
name: tungsten coordination entity
synonym: "tungsten coordination compounds" EXACT [ChEBI:]
synonym: "tungsten coordination entities" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "[WMe6]" EXACT [MolBase:]
synonym: "C6H18W" RELATED FORMULA [ChEBI:]
synonym: "C[W](C)(C)(C)(C)C" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CH3.W/h6*1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XWAZCLPCQDERBK-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:36133-73-0 "CAS Registry Number"
xref: MolBase:57 "MolBase"
xref: Gmelin:505585 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8CN.W/c8*1-2;/q;;;;;;;;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEDRCTQXKWMYAM-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:28897 "Gmelin Registry Number"
xref: MolBase:449 "MolBase"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/8CN.W/c8*1-2;/q;;;;;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=DXWKDNILKAJQNT-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: MolBase:124 "MolBase"
xref: Gmelin:144178 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "diphosphooctadecatungstate(VI)" EXACT [IUPAC:]
synonym: "[P2W18O62](6-)" EXACT [IUPAC:]
synonym: "OCTADECATUNGSTENYL DIPHOSPHATE" EXACT [MSDchem:]
synonym: "O62P2W18" RELATED FORMULA [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2H3O4P.54O.18W/c2*1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*(H3,1,2,3,4);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-6/f2O4P.54O.18W/q2*-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IJIMKZZSWWOQQM-CGGRPGEKCC" EXACT InChIKey [ChEBI:]
xref: MSDchem:WO2 "MSDchem"
xref: Gmelin:33765 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "[WO2(OH)2]" EXACT [ChEBI:]
synonym: "dihydroxidodioxidotungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "dihydrogen wolframate" EXACT [ChemIDplus:]
synonym: "H2WO4" EXACT [IUPAC:]
synonym: "H2O4W" RELATED FORMULA [ChEBI:]
synonym: "[H]O[W](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2/f2HO.2O.W/h2*1h;;;/q2*-1;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CMPGARWFYBADJI-AWAOKFETCB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7783-03-1 "CAS Registry Number"
xref: Gmelin:82224 "Gmelin Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "Wolframhexachlorid" EXACT [ChEBI:]
synonym: "tungsten(VI) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "tungsten hexachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "WCl6" EXACT [IUPAC:]
synonym: "tungsten(6+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[WCl6]" EXACT [MolBase:]
synonym: "hexachlorotungsten" EXACT [ChemIDplus:]
synonym: "hexachloridotungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl6W" RELATED FORMULA [ChEBI:]
synonym: "Cl[W](Cl)(Cl)(Cl)(Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6ClH.W/h6*1H;/q;;;;;;+6/p-6/f6Cl.W/h6*1h;/q6*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPGXUAIFQMJJFB-BVKAQSPKCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:2883 "Gmelin Registry Number"
xref: MolBase:310 "MolBase"
xref: NIST Chemistry WebBook:13283-01-7 "CAS Registry Number"
xref: ChemIDplus:13283-01-7 "CAS Registry Number"
is_a: CHEBI:35233

[Term]
id: CHEBI:30402
name: bis(molybdopterin)tungsten cofactor
alt_id: CHEBI:30401
alt_id: CHEBI:22137
alt_id: CHEBI:30400
def: "A tungsten coordination entity that has formula C20H20N10O12MgP2S4W." []
synonym: "W(Dtpp-mP)2Mg" EXACT [ChEBI:]
synonym: "tungsten-molybdopterin" EXACT [UniProt:]
synonym: "TUNGSTOPTERIN" EXACT [MSDchem:]
synonym: "W-molybdopterin cofactor" EXACT [ChEBI:]
synonym: "TUNGSTOPTERIN COFACTOR" EXACT [MSDchem:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C10H14N5O6PS2.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/f2C10H10N5O6PS2.Mg.W/h2*23-24h,13,15H,11H2;;/q2*-4;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXTOFHXWJBZWPO-FAKXXFJYCY" EXACT InChIKey [ChEBI:]
xref: MSDchem:PTT "MSDchem"
xref: MSDchem:PTE "MSDchem"
is_a: CHEBI:35233
relationship: has_role CHEBI:25372

[Term]
id: CHEBI:53394
name: phosphotungstic acid
def: "A heteropolyacid with the formula H3PW12O40." []
synonym: "tungstophosphoric acid" EXACT [SUBMITTER:]
synonym: "12-phosphotungstic acid" EXACT [SUBMITTER:]
synonym: "12-Wolframophosphoric acid" EXACT [ChemIDplus:]
synonym: "PTA" EXACT [SUBMITTER:]
synonym: "12-tungstophosphoric acid" EXACT [SUBMITTER:]
synonym: "dodecatungstophosphoric acid" EXACT [SUBMITTER:]
synonym: "TPA" RELATED [SUBMITTER:]
synonym: "H3O40PW12" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1343-93-7 "CAS Registry Number"
xref: Gmelin:2083699 "Gmelin Registry Number"
xref: Gmelin:19286 "Gmelin Registry Number"
xref: ChemIDplus:12067-99-1 "CAS Registry Number"
xref: Gmelin:9735 "Gmelin Registry Number"
is_a: CHEBI:53393
is_a: CHEBI:35233

[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]" EXACT [ChEBI:]
synonym: "(WO3)3" EXACT [NIST Chemistry WebBook:]
synonym: "W3O9" EXACT [NIST Chemistry WebBook:]
synonym: "tritungsten nonaoxide" EXACT [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]" EXACT [ChEBI:]
synonym: "O9W3" RELATED FORMULA [ChEBI:]
synonym: "O=[W]1(=O)O[W](=O)(=O)O[W](=O)(=O)O1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/9O.3W" EXACT InChI [ChEBI:]
synonym: "InChIKey=QGLKJKCYBOYXKC-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12165-37-6 "CAS Registry Number"
xref: Gmelin:534255 "Gmelin Registry Number"
is_a: CHEBI:37799

[Term]
id: CHEBI:37792
name: cyclo-nonaoxidotritungstate(2-)
def: "A tungsten oxide that has formula O9W3." []
synonym: "[W3O9](2-)" EXACT [ChEBI:]
synonym: "[W3O6(mu-O)3](2-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/9O.3W/q;;;;;;;2*-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VFMOOLNNPFTQBN-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:2426763 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "hexaoxidotri-mu-oxido-triangulo-tritungstate(3W--W)(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[W3O9](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/9O.3W/q;;;;;;;;-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RWZRYWXQDNSIGR-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:2234376 "Gmelin Registry Number"
is_a: CHEBI:33660
is_a: CHEBI:37799

[Term]
id: CHEBI:37224
name: seaborgium molecular entity
is_a: CHEBI:33741
relationship: has_part CHEBI:33351

[Term]
id: CHEBI:33743
name: manganese group molecular entity
synonym: "manganese group molecular entity" EXACT [ChEBI:]
synonym: "manganese group molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497
relationship: has_part CHEBI:33352

[Term]
id: CHEBI:25154
name: manganese molecular entity
synonym: "manganese molecular entity" EXACT [ChEBI:]
synonym: "manganese compounds" EXACT [ChEBI:]
synonym: "manganese molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33743
relationship: has_part CHEBI:18291

[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(-)" EXACT [IUPAC:]
synonym: "manganide(-I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "manganese, ion (Mn1-)" EXACT [ChemIDplus:]
synonym: "manganese(1-)" EXACT [ChemIDplus:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn/q-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAKRLAGTRUNQIA-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22325-60-6 "CAS Registry Number"
xref: Gmelin:174972 "Gmelin Registry Number"
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)" EXACT [ChEBI:]
synonym: "colloidal manganese" EXACT [NIST Chemistry WebBook:]
synonym: "Mnn" EXACT [IUPAC:]
synonym: "Mn" RELATED FORMULA [ChEBI:]
synonym: "[Mn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Mn" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYAG" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7439-96-5 "CAS Registry Number"
is_a: CHEBI:35115

[Term]
id: CHEBI:35117
name: manganese coordination entity
synonym: "manganese coordination entities" EXACT [ChEBI:]
synonym: "manganese coordination compounds" EXACT [ChEBI:]
synonym: "manganese coordination entity" EXACT [ChEBI:]
is_a: CHEBI:25154
is_a: CHEBI:33861

[Term]
id: CHEBI:35116
name: manganese oxoacid
synonym: "manganese oxoacids" EXACT [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: "manganic acid" EXACT [IUPAC:]
synonym: "H2MnO4" EXACT [IUPAC:]
synonym: "dihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO2(OH)2]" EXACT [IUPAC:]
synonym: "dihydroxidodioxidomanganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mangansaeure" EXACT [ChEBI:]
synonym: "manganic(VI) acid" EXACT [ChEBI:]
synonym: "H2MnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn](=O)(=O)O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.2H2O.2O/h;2*1H2;;/q+2;;;;/p-2/fMn.2HO.2O/h;2*1h;;/qm;2*-1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CVMIVKAWUQZOBP-GYBDKWPMCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:277885 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "hydroxidotrioxidomanganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO3(OH)]" EXACT [IUPAC:]
synonym: "tetraoxomanganic(1-) acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mangan(VII)-saeure" EXACT [ChEBI:]
synonym: "manganic(VII) acid" EXACT [ChEBI:]
synonym: "permanganic acid" EXACT [IUPAC:]
synonym: "hydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Permangansaeure" EXACT [ChEBI:]
synonym: "HMnO4" EXACT [IUPAC:]
synonym: "HMnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn](=O)(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.H2O.3O/h;1H2;;;/q+1;;;;/p-1/fMn.HO.3O/h;1h;;;/qm;-1;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZJBYBXHCMWGGRR-DEUPBNBQCG" EXACT InChIKey [ChEBI:]
xref: Gmelin:25981 "Gmelin Registry Number"
xref: ChemIDplus:13465-41-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "trihydrogen(tetraoxidomanganate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trihydroxidooxidomanganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "[MnO(OH)3]" EXACT [IUPAC:]
synonym: "H3MnO4" EXACT [IUPAC:]
synonym: "H3MnO4" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Mn](=O)(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mn.3H2O.O/h;3*1H2;/q+3;;;;/p-3/fMn.3HO.O/h;3*1h;/qm;3*-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVCIDEMNVARSJY-TVOLDHEQCP" EXACT InChIKey [ChEBI:]
xref: Gmelin:277887 "Gmelin Registry Number"
is_a: CHEBI:35116
relationship: is_conjugate_acid_of CHEBI:35126

[Term]
id: CHEBI:52497
name: maneb
synonym: "[[2-[(dithiocarboxy)amino]ethyl]carbamodithioato(2-)-kappaS,kappaS']manganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H6MnN2S4)n" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:12427-38-2 "CAS Registry Number"
xref: KEGG COMPOUND:C15231 "KEGG COMPOUND"
xref: Beilstein:3747585 "Beilstein Registry Number"
xref: ChemIDplus:12427-38-2 "CAS Registry Number"
relationship: has_role CHEBI:24127
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" EXACT [ChEBI:]
synonym: "technetium molecular entities" EXACT [ChEBI:]
relationship: has_part CHEBI:33353
is_a: CHEBI:33743

[Term]
id: CHEBI:37225
name: rhenium molecular entity
synonym: "rhenium molecular entities" EXACT [ChEBI:]
synonym: "rhenium molecular entity" EXACT [ChEBI:]
synonym: "rhenium compounds" EXACT [ChEBI:]
is_a: CHEBI:33743
relationship: has_part CHEBI:49882

[Term]
id: CHEBI:37241
name: rhenium coordination entity
synonym: "rhenium coordination compounds" EXACT [ChEBI:]
synonym: "rhenium coordination entities" EXACT [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)" EXACT [MSDchem:]
synonym: "C15H8N2O3Re" RELATED FORMULA [ChEBI:]
synonym: "[O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=Cc3ccc4C=CC=[N]1c4c23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=XCPVAMYUZCTTHM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:153670 "Gmelin Registry Number"
xref: MSDchem:REP "MSDchem"
is_a: CHEBI:37241

[Term]
id: CHEBI:37226
name: bohrium molecular entity
is_a: CHEBI:33743
relationship: has_part CHEBI:33355

[Term]
id: CHEBI:33744
name: iron group molecular entity
synonym: "iron group molecular entity" EXACT [ChEBI:]
synonym: "iron group molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497
relationship: has_part CHEBI:33356

[Term]
id: CHEBI:24873
name: iron molecular entity
synonym: "iron molecular entities" EXACT [ChEBI:]
synonym: "iron molecular entity" EXACT [ChEBI:]
synonym: "iron compounds" EXACT [ChEBI:]
relationship: has_part CHEBI:18248
is_a: CHEBI:33744

[Term]
id: CHEBI:33892
name: iron coordination entity
synonym: "iron coordination compounds" EXACT [ChEBI:]
synonym: "iron coordination entities" EXACT [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-)" EXACT [MolBase:]
synonym: "amminepentacyanoferrate(II)" EXACT [IUPAC:]
synonym: "(OC-6-22)-amminepentakis(cyano-C)ferrate(3-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5CN.Fe.H3N/c5*1-2;;/h;;;;;;1H3/q;;;;;-3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WMAIYLSNHFAPPT-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:3760 "Gmelin Registry Number"
xref: ChemIDplus:13717-31-2 "CAS Registry Number"
xref: MolBase:242 "MolBase"
is_a: CHEBI:33892

[Term]
id: CHEBI:5020
name: ferricyanide
def: "An iron coordination entity that has formula C6FeN6." []
synonym: "hexacyanoferrate(3-)" EXACT [IUPAC:]
synonym: "[Fe(CN)6](3-)" EXACT [IUPAC:]
synonym: "hexacyanidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexacyanoferrate III" EXACT [ChemIDplus:]
synonym: "hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferric hexacyanide" EXACT [ChemIDplus:]
synonym: "Hexacyanoferrate(III)" EXACT [KEGG COMPOUND:]
synonym: "Hexazyanoferrat(III)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe/c6*1-2;/q;;;;;;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRWNKXHVYMVLCY-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: MolBase:79 "MolBase"
xref: Gmelin:3975 "Gmelin Registry Number"
xref: KEGG COMPOUND:13408-62-3 "CAS Registry Number"
xref: KEGG COMPOUND:C00324 "KEGG COMPOUND"
xref: ChemIDplus:13408-62-3 "CAS Registry Number"
is_a: CHEBI:33892

[Term]
id: CHEBI:36296
name: hexacyanoferrate(3-) salt
synonym: "ferricyanides" EXACT [ChEBI:]
synonym: "hexacyanoferrate(3-) salts" EXACT [ChEBI:]
synonym: "ferricyanide salts" EXACT [ChEBI:]
synonym: "hexacyanoferrate(3-) salt" EXACT [ChEBI:]
is_a: CHEBI:36295
relationship: has_part CHEBI:5020

[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" EXACT [ChemIDplus:]
synonym: "sodium hexacyanoferrate(3-)" EXACT [IUPAC:]
synonym: "Na3[Fe(CN)6]" EXACT [IUPAC:]
synonym: "sodium hexacyanidoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium hexacyanoferrate(III)" EXACT [IUPAC:]
synonym: "Natriumhexazyanoferrat(III)" EXACT [ChEBI:]
synonym: "sodium ferricyanide" EXACT [ChemIDplus:]
synonym: "C6FeN6Na3" RELATED FORMULA [ChEBI:]
synonym: "[Na+].[Na+].[Na+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe.3Na/c6*1-2;;;;/q;;;;;;-3;3*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGUMNKICOFGUCP-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14217-21-1 "CAS Registry Number"
is_a: CHEBI:36296

[Term]
id: CHEBI:5032
name: ferrocyanide
def: "An iron coordination entity that has formula C6FeN6." []
synonym: "Ferrocyanide" EXACT [KEGG COMPOUND:]
synonym: "[Fe(CN)6](4-)" EXACT [IUPAC:]
synonym: "hexacyanoferrate(4-)" EXACT [IUPAC:]
synonym: "Hexacyanoferrate II" EXACT [ChemIDplus:]
synonym: "hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hexazyanoferrat(II)" EXACT [ChEBI:]
synonym: "Hexacyanoferrate(II)" EXACT [KEGG COMPOUND:]
synonym: "C6FeN6" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe/c6*1-2;/q;;;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORXDSIPBTFAEKJ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:13408-63-4 "CAS Registry Number"
xref: Gmelin:3974 "Gmelin Registry Number"
xref: MolBase:203 "MolBase"
xref: KEGG COMPOUND:C01913 "KEGG COMPOUND"
xref: ChemIDplus:13408-63-4 "CAS Registry Number"
is_a: CHEBI:33892

[Term]
id: CHEBI:36294
name: hexacyanoferrate(4-) salt
synonym: "hexacyanoferrate(4-) salt" EXACT [ChEBI:]
synonym: "hexacyanoferrate(4-) salts" EXACT [ChEBI:]
synonym: "ferrocyanides" EXACT [ChEBI:]
synonym: "ferrocyanide salts" EXACT [ChEBI:]
relationship: has_part CHEBI:5032
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: "iron(3+) ferrocyanide" EXACT [ChemIDplus:]
synonym: "Preussischblau" EXACT [ChEBI:]
synonym: "Turnbulls Blau" EXACT [ChEBI:]
synonym: "Fe4[Fe(CN)6]3" EXACT [IUPAC:]
synonym: "iron(3+) hexacyanoferrate(4-)" EXACT [IUPAC:]
synonym: "iron(III) hexacyanoferrate(II)" EXACT [IUPAC:]
synonym: "iron(3+) hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Prussian Blue" EXACT [ChemIDplus:]
synonym: "Berliner Blau" EXACT [ChEBI:]
synonym: "ferric ferrocyanide" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/18CN.7Fe/c18*1-2;;;;;;;/q;;;;;;;;;;;;;;;;;;3*-4;4*+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNMNDNSFJMUUFM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14038-43-8 "CAS Registry Number"
xref: Gmelin:1093743 "Gmelin Registry Number"
is_a: CHEBI:36294

[Term]
id: CHEBI:30061
name: sodium hexacyanoferrate(4-)
def: "A hexacyanoferrate(4-) salt that has formula C6FeN6Na4." []
synonym: "Natriumhexazyanoferrat(II)" EXACT [ChEBI:]
synonym: "tetrasodium hexacyanoferrate" EXACT [ChemIDplus:]
synonym: "sodium hexacyanidoferrate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium hexacyanidoferrate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sodium hexacyanoferrate(II)" EXACT [ChemIDplus:]
synonym: "sodium ferrocyanide" EXACT [ChemIDplus:]
synonym: "Na4[Fe(CN)6]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Fe.4Na/c6*1-2;;;;;/q;;;;;;-4;4*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OBOWFEZVRNRJBU-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13601-19-9 "CAS Registry Number"
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-)" EXACT [IUPAC:]
synonym: "Nitroprusside" EXACT [KEGG COMPOUND:]
synonym: "pentacyanidonitrosylferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Nitroferricyanide" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5CN.Fe.NO/c5*1-2;;1-2/q;;;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ASPOIVQEUUCDQT-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: MolBase:329 "MolBase"
xref: KEGG COMPOUND:15078-28-1 "CAS Registry Number"
xref: KEGG COMPOUND:C07269 "KEGG COMPOUND"
xref: ChemIDplus:15078-28-1 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "hexakis(pyridine)iron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FePy6](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6C5H5N.Fe/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=JQENBGDGOUSDIO-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: MolBase:225 "MolBase"
xref: Gmelin:163407 "Gmelin Registry Number"
is_a: CHEBI:33892

[Term]
id: CHEBI:30408
name: iron-sulfur cluster
alt_id: CHEBI:5976
alt_id: CHEBI:24878
def: "An iron-sulfur cluster is a unit comprising two or more iron atoms and bridging sulfur ligands." []
synonym: "iron-sulfur cluster" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe-S clusters" EXACT [IUBMB:]
synonym: "iron-sulfur" EXACT [UniProt:]
synonym: "[nFe-xS]" EXACT [IUBMB:]
synonym: "iron-sulfur" EXACT [UniProt:]
synonym: "Iron-sulfur" EXACT [KEGG COMPOUND:]
synonym: "iron-sulfur clusters" EXACT [ChEBI:]
xref: COMe:BIM000452 "COMe"
xref: KEGG COMPOUND:C00824 "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/7Fe.Mo.9S" EXACT InChI [ChEBI:]
synonym: "InChIKey=UZRXIPMKRKMLQF-UHFFFAOYAE" EXACT 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" EXACT [IUBMB:]
synonym: "2Fe-2S" EXACT [UniProt:]
synonym: "di-mu-sulfido-diiron" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2S2] cluster" EXACT [ChEBI:]
synonym: "FE2/S2 (INORGANIC) CLUSTER" EXACT [MSDchem:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
xref: COMe:MOL000130 "COMe"
xref: MSDchem:FES "MSDchem"
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+)" EXACT [ChEBI:]
synonym: "di-mu-sulfido-diiron(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2(mu-S)2](2+)" EXACT [ChEBI:]
synonym: "di-mu-sulfido-diiron(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[2Fe-2S](2+)" EXACT [IUBMB:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe+]S[Fe+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Fe.2S/q2*+1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSOVBBGAMBLACL-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:25647 "Gmelin Registry Number"
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+)" EXACT [IUBMB:]
synonym: "di-mu-sulfido-diiron(II,III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2(mu-S)2](+)" EXACT [ChEBI:]
synonym: "di-mu-sulfido-diiron(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe2S2](+)" EXACT [ChEBI:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]S[Fe+]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Fe.2S/q;+1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MAGIRAZQQVQNKP-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:1485588 "Gmelin Registry Number"
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)" EXACT [ChEBI:]
synonym: "[Fe2(mu-S)2](0)" EXACT [ChEBI:]
synonym: "Fe2S2" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]S[Fe]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Fe.2S" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIXDOXVAJZFRNF-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:1780995 "Gmelin Registry Number"
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: "FE3-S4 CLUSTER" EXACT [MSDchem:]
synonym: "[3Fe-4S] cluster" EXACT [IUBMB:]
synonym: "[Fe3S4] cluster" EXACT [ChEBI:]
synonym: "cuboidal Fe3S4 cluster" EXACT [COMe:]
synonym: "[Fe3S4]" EXACT [ChEBI:]
synonym: "tri-mu-sulfido-mu3-sulfido-triiron" EXACT IUPAC_NAME [IUPAC:]
synonym: "4Fe-4S" RELATED [UniProt:]
synonym: "Fe3S4" RELATED FORMULA [ChEBI:]
xref: MSDchem:FS3 "MSDchem"
xref: COMe:MOL000132 "COMe"
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-)" EXACT [ChEBI:]
synonym: "[3Fe-4S](2-)" EXACT [IUBMB:]
synonym: "Fe3S4" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]2[S-][Fe]3[S-][Fe]1[S]23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Fe.2H2S.2S/h;;;2*1H2;;/p-2/f3Fe.2HS.2S/h;;;2*1h;;/q;;;2*-1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEEPVOWWYCAVOU-YELUDVOACW" EXACT 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" EXACT [UniProt:]
synonym: "[Fe3S4](0)" EXACT [ChEBI:]
synonym: "tri-mu-sulfido-mu3-sulfido-triiron(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[3Fe-4S](0)" EXACT [IUBMB:]
synonym: "Fe3S4" RELATED FORMULA [ChEBI:]
synonym: "S1[Fe]2S[Fe]3S[Fe]1[S]23" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Fe.4S" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCXHZBQOKRZXKS-UHFFFAOYAN" EXACT 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](+)" EXACT [ChEBI:]
synonym: "[Fe3S4](+)" EXACT [ChEBI:]
synonym: "[3Fe-4S](1+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Fe.4S/q;;+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RPARODLSPIFIOT-UHFFFAOYAB" EXACT 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:49880
alt_id: CHEBI:21139
synonym: "IRON/SULFUR CLUSTER" EXACT [MSDchem:]
synonym: "[Fe4S4]" EXACT [ChEBI:]
synonym: "[Fe4S4] cluster" EXACT [ChEBI:]
synonym: "[4Fe-4S] cluster" EXACT [IUBMB:]
synonym: "tetra-mu3-sulfido-tetrairon" EXACT IUPAC_NAME [IUPAC:]
synonym: "4Fe-4S" RELATED [UniProt:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
xref: MSDchem:SF4 "MSDchem"
xref: MSDchem:FS4 "MSDchem"
xref: COMe:MOL000131 "COMe"
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)" EXACT [ChEBI:]
synonym: "Fe4S4" EXACT [IUPAC:]
synonym: "4Fe-4S cluster" EXACT [UniProt:]
synonym: "tetra-mu3-sulfido-tetrairon" RELATED [IUPAC:]
synonym: "[Fe4(mu3-S)4]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Fe.4S" EXACT InChI [ChEBI:]
synonym: "InChIKey=LJBDFODJNLIPKO-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1042759 "Gmelin Registry Number"
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+)" EXACT [IUBMB:]
synonym: "tetra-mu3-sulfido-tetrairon(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe4S4(+)" EXACT [IUPAC:]
synonym: "[Fe4S4](+)" EXACT [ChEBI:]
synonym: "[Fe4(mu3-S)4](+)" EXACT [ChEBI:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe]2[S]3[Fe+]41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Fe.4S/q;;;+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=ISVAEKDKOPJTJN-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:101580 "Gmelin Registry Number"
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+)" EXACT [ChEBI:]
synonym: "Fe4S4(2+)" EXACT [IUPAC:]
synonym: "[4Fe-4S](2+)" EXACT [IUBMB:]
synonym: "tetra-mu3-sulfido-tetrairon(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe4(mu3-S)4](2+)" EXACT [ChEBI:]
synonym: "Fe4S4" RELATED FORMULA [ChEBI:]
synonym: "[S]12[Fe]3[S]4[Fe]1[S]1[Fe+]2[S]3[Fe+]41" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Fe.4S/q;;2*+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=YEAYMLBNRJYVPB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:82631 "Gmelin Registry Number"
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+)" EXACT [IUBMB:]
synonym: "[Fe4(mu3-S)4](3+)" EXACT [ChEBI:]
synonym: "[Fe4S4](3+)" EXACT [ChEBI:]
synonym: "Fe4S4(3+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Fe.4S/q;3*+1;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGVNICLAQFAOBM-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Gmelin:101581 "Gmelin Registry Number"
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
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-)" EXACT [IUPAC:]
synonym: "tetraoxidoferrate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeO4](2-)" EXACT [MolBase:]
synonym: "ferrate(VI)" EXACT [ChEBI:]
synonym: "FeO4" RELATED FORMULA [ChEBI:]
synonym: "[O-][Fe]([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.4O/q;;;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XGBDPAYTQGQHEW-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: MolBase:18 "MolBase"
xref: Gmelin:2055 "Gmelin Registry Number"
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-)" EXACT [ChEBI:]
synonym: "ferrate(V)" EXACT [ChEBI:]
synonym: "FeO4(3-)" EXACT [IUPAC:]
synonym: "tetraoxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeO4" RELATED FORMULA [Beilstein:]
synonym: "[O-][Fe]([O-])([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.4O/q;;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RZOPKHVTKRHINU-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:2054 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "hexahydroxidoferrate(3-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeH6O6" RELATED FORMULA [ChEBI:]
synonym: "O[Fe-3](O)(O)(O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+3;;;;;;/p-6/fFe.6HO/h;6*1h/qm;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZGMUETXLPBYAO-JYUDTYJOCB" EXACT InChIKey [ChEBI:]
xref: Gmelin:2039597 "Gmelin Registry Number"
xref: MolBase:295 "MolBase"
is_a: CHEBI:33892

[Term]
id: CHEBI:30812
name: iron dichloride
def: "An iron coordination entity that has formula Cl2Fe." []
synonym: "[FeCl2]" EXACT [MolBase:]
synonym: "iron(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "FeCl2" EXACT [IUPAC:]
synonym: "iron dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferrous chloride" EXACT [ChemIDplus:]
synonym: "Cl2Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Fe/h2*1H;/q;;+2/p-2/f2Cl.Fe/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMCUIPGRVMDVDB-AXRWJRPMCC" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7758-94-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:7758-94-3 "CAS Registry Number"
xref: Gmelin:1398 "Gmelin Registry Number"
xref: MolBase:315 "MolBase"
is_a: CHEBI:33892

[Term]
id: CHEBI:30808
name: iron trichloride
def: "An iron coordination entity that has formula Cl3Fe." []
synonym: "FeCl3" EXACT [IUPAC:]
synonym: "iron(3+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[FeCl3]" EXACT [MolBase:]
synonym: "iron(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferric chloride" EXACT [NIST Chemistry WebBook:]
synonym: "iron trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Fe" RELATED FORMULA [ChEBI:]
synonym: "Cl[Fe](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Fe/h3*1H;/q;;;+3/p-3/f3Cl.Fe/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBTARNINKXHZNM-VBTRCSEMCV" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7705-08-0 "CAS Registry Number"
xref: Gmelin:1903 "Gmelin Registry Number"
xref: ChemIDplus:7705-08-0 "CAS Registry Number"
xref: MolBase:1292 "MolBase"
is_a: CHEBI:33892

[Term]
id: CHEBI:30729
name: ethylenediaminetetraacetatoferrate(1-)
def: "An iron coordination entity that has formula C10H12FeN2O8." []
synonym: "[FeEdta](-)" EXACT [MolBase:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Iron(III)-edta" EXACT [ChemIDplus:]
synonym: "(ethane-1,2-diyldinitrilo)tetraacetatoferrate(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(edta)](-)" EXACT [IUPAC:]
synonym: "Fe(III)-Edta" EXACT [ChemIDplus:]
synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:]
synonym: "[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N2O8.Fe/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=UOMQUZPKALKDCA-KYLHXGMICG" EXACT InChIKey [ChEBI:]
xref: Gmelin:34053 "Gmelin Registry Number"
xref: MolBase:760 "MolBase"
xref: ChemIDplus:15275-07-7 "CAS Registry Number"
is_a: CHEBI:33892

[Term]
id: CHEBI:30730
name: ethylenediaminetetraacetatoferrate(2-)
def: "An iron coordination entity that has formula C10H12FeN2O8." []
synonym: "[Fe(edta)](2-)" EXACT [IUPAC:]
synonym: "Fe(II)-Edta" EXACT [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" EXACT [ChemIDplus:]
synonym: "C10H12FeN2O8" RELATED FORMULA [ChEBI:]
synonym: "[Fe++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N2O8.Fe/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=JVXHQHGWBAHSSF-KYLHXGMICU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15651-72-6 "CAS Registry Number"
xref: Gmelin:32930 "Gmelin Registry Number"
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]" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CN.Fe.4H2O/c2*1-2;;;;;/h;;;4*1H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIIGAZDBUOHDLP-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: MolBase:146 "MolBase"
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](-)" EXACT [MolBase:]
synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:]
synonym: "N#CS[Fe-](SC#N)(SC#N)SC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+3/p-4/f4CNS.Fe/h4*3h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SRKVOMOHFPGDSX-QIGLAVSLCD" EXACT InChIKey [ChEBI:]
xref: MolBase:349 "MolBase"
xref: Gmelin:329971 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "C4FeN4S4" RELATED FORMULA [ChEBI:]
synonym: "N#CS[Fe--](SC#N)(SC#N)SC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CHNS.Fe/c4*2-1-3;/h4*3H;/q;;;;+2/p-4/f4CNS.Fe/h4*3h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DOFGCAZFAUDGLK-QIGLAVSLCW" EXACT InChIKey [ChEBI:]
xref: MolBase:330 "MolBase"
xref: Gmelin:329970 "Gmelin Registry Number"
is_a: CHEBI:33892

[Term]
id: CHEBI:36295
name: hexacyanoferrate salt
synonym: "hexacyanoferrates" EXACT [ChEBI:]
synonym: "hexacyanoferrate salts" EXACT [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+)" EXACT [MolBase:]
synonym: "[Fe(bpy)3](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IXBAONBNPIGDAJ-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:8534 "Gmelin Registry Number"
xref: MolBase:38 "MolBase"
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+)" EXACT [MolBase:]
synonym: "tris(2,2'-bipyridine)iron(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Fe(bpy)3](3+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C10H8N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*1-8H;/q;;;+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SHUNKGFUEKAKEC-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MolBase:39 "MolBase"
xref: Gmelin:8535 "Gmelin Registry Number"
is_a: CHEBI:33892

[Term]
id: CHEBI:28199
name: ferrienterobactin(3-)
alt_id: CHEBI:21133
alt_id: CHEBI:4993
def: "An iron coordination entity that has formula C30H21FeN3O15." []
synonym: "[Fe(ent)](3-)" EXACT [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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H21N3O15.Fe/h34-39h,31-33H;/q-6;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGILTSZTOFYVBF-HHWGSGAPDA" EXACT InChIKey [ChEBI:]
xref: Gmelin:885856 "Gmelin Registry Number"
xref: Gmelin:2494246 "Gmelin Registry Number"
xref: KEGG COMPOUND:C06230 "KEGG COMPOUND"
is_a: CHEBI:33892
relationship: has_part CHEBI:38150
relationship: is_conjugate_base_of CHEBI:38151

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H24N3O15.Fe/h34-39h,31-33H2;/q-3;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGILTSZTOFYVBF-DQRLZZMEDK" EXACT 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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JFCJMVGVPNMORU-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15365-81-8 "CAS Registry Number"
xref: Gmelin:2756 "Gmelin Registry Number"
xref: MolBase:58 "MolBase"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+3;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZGMUETXLPBYAO-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: MolBase:28 "MolBase"
xref: Gmelin:2757 "Gmelin Registry Number"
is_a: CHEBI:48997

[Term]
id: CHEBI:48998
name: hexaaquairon(1+)
def: "A hexaaquairon that has formula FeH12O6." []
synonym: "[Fe(OH2)6](+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.6H2O/h;6*1H2/q+1;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HJBCJDLDAZSNDG-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:1066851 "Gmelin Registry Number"
is_a: CHEBI:48997

[Term]
id: CHEBI:31595
name: iron tricyanide
def: "An iron coordination entity that has formula C3FeN3." []
synonym: "iron(III) cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe(CN)3" EXACT [KEGG COMPOUND:]
synonym: "iron cyanide" EXACT [ChemIDplus:]
synonym: "Iron cyanide (Fe(CN)3)" EXACT [KEGG COMPOUND:]
synonym: "Fe(CN)3" EXACT [IUPAC:]
synonym: "iron tricyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ferric cyanide" EXACT [KEGG COMPOUND:]
synonym: "C3FeN3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "N#C[Fe](C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3CN.Fe/c3*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PANJMBIFGCKWBY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12217 "KEGG COMPOUND"
xref: KEGG COMPOUND:5683-74-9 "CAS Registry Number"
xref: ChemIDplus:5683-74-9 "CAS Registry Number"
xref: Gmelin:2037720 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.NO.5H2O/c;1-2;;;;;/h;;5*1H2/q+3;-1;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SPCCOGFQLIOSPC-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: MolBase:331 "MolBase"
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)](-)" EXACT [MolBase:]
synonym: "tricarbonylnitrosylferrate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C3FeNO4" RELATED FORMULA [ChEBI:]
synonym: "O=N[Fe-](C#[O])(C#[O])C#[O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3CO.Fe.NO/c3*1-2;;1-2/q;;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BEHJWLABMNBTPK-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:142365 "Gmelin Registry Number"
xref: MolBase:921 "MolBase"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XIOJZNOMZKFSCW-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:29681 "Gmelin Registry Number"
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 that has formula C14H15FeNO3." []
synonym: "1'-(dimethylcarbamoyl)ferrocene-1-carboxylic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBONYL]FERROCENE" EXACT [MSDchem:]
synonym: "C14H15FeNO3" RELATED FORMULA [ChEBI:]
synonym: "CN(C)C(=O)C12C3C4C5C1[Fe]23456789C%10C6C7C8(C9%10)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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);/f/h;7H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=QUKRDAUIFVLNSE-QVWRENJMCD" EXACT InChIKey [ChEBI:]
xref: MSDchem:CFC "MSDchem"
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" EXACT [IUPAC:]
synonym: "C34H28FeP2" RELATED FORMULA [ChEBI:]
synonym: "c1ccc(cc1)P(c1ccccc1)C12C3C4C5C1[Fe]23451234C5C1C2C3(C45)P(c1ccccc1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C17H14P.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;" EXACT InChI [ChEBI:]
synonym: "InChIKey=HPXNTHKXCYMIJL-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:24075 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H7.Fe/c2*1-6-4-2-3-5-6;/h2*2-5H,1H3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GJFIEPAJMYPAGC-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1291-47-0 "CAS Registry Number"
xref: Gmelin:3822 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEYMPZDIHJESAH-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:28777 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1273-89-8 "CAS Registry Number"
xref: ChemIDplus:1273-89-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "ferrocene carboxylic acid" EXACT [NIST Chemistry WebBook:]
synonym: "C11H10FeO2" RELATED FORMULA [ChEBI:]
synonym: "OC(=O)C12C3C4C5C1[Fe]23451234C5C1C2C3C45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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;/f/h7H;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VUJLGCHOGQEAED-NBWVTYQZCJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:29055 "Gmelin Registry Number"
xref: ChemIDplus:1271-42-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:1271-42-7 "CAS Registry Number"
relationship: has_parent_hydride CHEBI:30672
is_a: CHEBI:51005

[Term]
id: CHEBI:30672
name: ferrocene
def: "A ferrocene that has formula C10H10Fe." []
synonym: "bis(eta(5)-cyclopentadienyl)iron(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron bis(cyclopentadienide)" EXACT [ChemIDplus:]
synonym: "ferrocene" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicyclopentadienyl iron" EXACT [ChemIDplus:]
synonym: "iron bis(cyclopentadiene)" EXACT [ChemIDplus:]
synonym: "[Fe(eta(5)-C5H5)2]" EXACT [IUPAC:]
synonym: "di(pi-cyclopentadienyl)iron" EXACT [NIST Chemistry WebBook:]
synonym: "biscyclopentadienyliron" EXACT [ChemIDplus:]
synonym: "bis(eta(5)-cyclopentadienyl)iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron dicyclopentadienyl" EXACT [ChemIDplus:]
synonym: "bis(eta(5)-2,4-cyclopentadien-1-yl)iron" EXACT [NIST Chemistry WebBook:]
synonym: "ferrocene" EXACT [ChEBI:]
synonym: "di-2,4-cyclopentadien-1-yliron" EXACT [ChemIDplus:]
synonym: "Ferrocen" EXACT [ChEBI:]
synonym: "Dicyclopentadienyleisen" EXACT [ChEBI:]
synonym: "[FeCp2]" EXACT [MolBase:]
synonym: "bis(cyclopentadienyl)iron" EXACT [NIST Chemistry WebBook:]
synonym: "C10H10Fe" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Fe]23451234C5C1C2C3C45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DFRHTHSZMBROSH-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:3385 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:102-54-5 "CAS Registry Number"
xref: Beilstein:6609436 "Beilstein Registry Number"
xref: MolBase:740 "MolBase"
xref: ChemIDplus:102-54-5 "CAS Registry Number"
is_a: CHEBI:51005
is_a: CHEBI:51002

[Term]
id: CHEBI:50133
name: iron hydride
synonym: "iron hydride" EXACT [ChEBI:]
synonym: "iron hydrides" EXACT [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-)" EXACT [MolBase:]
synonym: "FeH6" RELATED FORMULA [ChEBI:]
synonym: "[H][Fe-4]([H])([H])([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.6H/q-4;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FEKHOXHYNHWTSH-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: MolBase:558 "MolBase"
xref: Gmelin:404333 "Gmelin Registry Number"
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" EXACT [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" EXACT [ChemIDplus:]
synonym: "Eisentrioxid" EXACT [ChEBI:]
synonym: "Fe2O3" RELATED FORMULA [ChEBI:]
synonym: "O=[Fe]O[Fe]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Fe.3O" EXACT InChI [ChEBI:]
synonym: "InChIKey=JEIPFZHSYJVQDO-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1309-37-1 "CAS Registry Number"
xref: Gmelin:11092 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1309-37-1 "CAS Registry Number"
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" EXACT [NIST Chemistry WebBook:]
synonym: "iron monooxide" EXACT [ChemIDplus:]
synonym: "Eisen(II)-oxid" EXACT [ChEBI:]
synonym: "FeO" RELATED FORMULA [ChEBI:]
synonym: "O=[Fe]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe.O" EXACT InChI [ChEBI:]
synonym: "InChIKey=UQSXHKLRYXJYBZ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:13590 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1345-25-1 "CAS Registry Number"
xref: ChemIDplus:1345-25-1 "CAS Registry Number"
is_a: CHEBI:50816

[Term]
id: CHEBI:50821
name: ferrosoferric oxide
def: "An iron oxide that has formula Fe3O4." []
synonym: "ferric ferrous oxide" EXACT [NIST Chemistry WebBook:]
synonym: "Eisen(II,III)-oxid" EXACT [ChEBI:]
synonym: "ferro ferric oxide" EXACT [NIST Chemistry WebBook:]
synonym: "iron(II) diiron(III) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iron(II,III) oxide" EXACT [NIST Chemistry WebBook:]
synonym: "triiron tetraoxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe3O4" RELATED FORMULA [ChEBI:]
synonym: "O=[Fe]O[Fe]O[Fe]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Fe.4O" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZVJSHCCFOBDDC-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1317-61-9 "CAS Registry Number"
xref: ChemIDplus:1317-61-9 "CAS Registry Number"
xref: Gmelin:14008 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "osmium molecular entitiy" EXACT [ChEBI:]
synonym: "osmium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33744
relationship: has_part CHEBI:30687

[Term]
id: CHEBI:35731
name: osmium coordination entity
synonym: "osmium coordination entities" EXACT [ChEBI:]
synonym: "osmium coordination compounds" EXACT [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](+)" EXACT [IUPAC:]
synonym: "(OC-6-22)-bis(2,2'-bipyridine)dichloridoosmium(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Osmium bis(2,2'-bipyridine)chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C10H8N2.2ClH.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/f2C10H8N2.2Cl.Os/h;;2*1h;/q;;2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRLBRNFVBJIBFV-MCEHLYATCS" EXACT InChIKey [ChEBI:]
xref: Gmelin:387488 "Gmelin Registry Number"
xref: ChemIDplus:79982-56-2 "CAS Registry Number"
xref: Gmelin:62989 "Gmelin Registry Number"
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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Os/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=RBPKLTFNJHKDRH-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:3752 "Gmelin Registry Number"
xref: ChemIDplus:1273-81-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:1273-81-0 "CAS Registry Number"
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](-)" EXACT [IUPAC:]
synonym: "NO3Os" RELATED FORMULA [ChEBI:]
synonym: "[O-][Os](=O)(=O)#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N.3O.Os/q;;;-1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNDOGZCHPZXPCG-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:26376 "Gmelin Registry Number"
is_a: CHEBI:35731

[Term]
id: CHEBI:35734
name: ruthenium molecular entity
synonym: "ruthenium compounds" EXACT [ChEBI:]
synonym: "ruthenium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33744
relationship: has_part CHEBI:30682

[Term]
id: CHEBI:35733
name: ruthenium coordination entity
synonym: "ruthenium coordination compound" EXACT [ChEBI:]
synonym: "ruthenium coordination compounds" EXACT [ChEBI:]
synonym: "ruthenium coordination entities" EXACT [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" EXACT [ChEBI:]
synonym: "tetradecaammine dioxotriruthenium hexachloride" EXACT [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]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H])(O[Ru]([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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6ClH.14H3N.2O.3Ru/h6*1H;14*1H3;;;;;/p-6/f6Cl.14H3N.2O.3Ru/h6*1h;;;;;;;;;;;;;;;;;;;/q6*-1;;;;;;;;;;;;;;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVAOYSCRHNSJJF-MKAGQKOJCD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:25125-46-6 "CAS Registry Number"
xref: KEGG COMPOUND:25125-46-6 "CAS Registry Number"
xref: Gmelin:53071 "Gmelin Registry Number"
xref: KEGG COMPOUND:C13932 "KEGG COMPOUND"
is_a: CHEBI:35733
relationship: has_role CHEBI:38809

[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]" EXACT [IUPAC:]
synonym: "C10H10Ru" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Ru]23451234C5C1C2C3C45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Ru/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKEJVRMLCVMJLG-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:3469 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1287-13-4 "CAS Registry Number"
xref: ChemIDplus:1287-13-4 "CAS Registry Number"
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" EXACT [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=1/3C12H8N2.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-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:22873-66-1 "CAS Registry Number"
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+)" EXACT [IUPAC:]
synonym: "(-)-tris(1,10-phenanthroline)ruthenium(II)" EXACT [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=1/3C12H8N2.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-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: Gmelin:264459 "Gmelin Registry Number"
xref: ChemIDplus:24162-09-2 "CAS Registry Number"
is_a: CHEBI:36409
relationship: is_enantiomer_of CHEBI:36411

[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+)" EXACT [IUPAC:]
synonym: "(+)-tris(1,10-phenanthroline)ruthenium(II)" EXACT [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=1/3C12H8N2.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-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: Gmelin:106395 "Gmelin Registry Number"
xref: ChemIDplus:19368-51-5 "CAS Registry Number"
is_a: CHEBI:36409
relationship: is_enantiomer_of CHEBI:36410

[Term]
id: CHEBI:36414
name: hexaammineruthenium(3+)
def: "A ruthenium coordination entity that has formula H18N6Ru." []
synonym: "RUTHENIUM (III) HEXAAMINE ION" EXACT [MSDchem:]
synonym: "hexaammineruthenium(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexaammineruthenium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ru(NH3)6](3+)" EXACT [IUPAC:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6H3N.Ru/h6*1H3;/q;;;;;;+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HOOVQFBYNWLMGV-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: MSDchem:NRU "MSDchem"
xref: Gmelin:2731 "Gmelin Registry Number"
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+)" EXACT [MolBase:]
synonym: "hexammineruthenium(II)" EXACT [ChemIDplus:]
synonym: "(OC-6-11)-hexaammineruthenium(2+)" EXACT [ChemIDplus:]
synonym: "hexammineruthenium" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6H3N.Ru/h6*1H3;/q;;;;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CYOQYOGPOTVSHE-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MolBase:375 "MolBase"
xref: Gmelin:2730 "Gmelin Registry Number"
xref: ChemIDplus:19052-44-9 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C24H16N2.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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWLIDTNABLVSBK-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:314704 "Gmelin Registry Number"
is_a: CHEBI:35733
relationship: has_role CHEBI:51217

[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+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C22H16N2.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" EXACT InChI [ChEBI:]
synonym: "InChIKey=SXRJIEOHXJAWKM-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35733
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:37227
name: hassium molecular entity
is_a: CHEBI:33744
relationship: has_part CHEBI:33357

[Term]
id: CHEBI:33745
name: copper group molecular entity
synonym: "copper group molecular entity" EXACT [ChEBI:]
synonym: "copper group molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33676
relationship: has_part CHEBI:33366
is_a: CHEBI:33497

[Term]
id: CHEBI:23377
name: copper molecular entity
synonym: "copper compounds" EXACT [ChEBI:]
synonym: "copper molecular entity" EXACT [ChEBI:]
synonym: "copper molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33745
relationship: has_part CHEBI:28694

[Term]
id: CHEBI:37403
name: copper coordination entity
synonym: "copper coordination entity" EXACT [ChEBI:]
synonym: "copper coordination compounds" EXACT [ChEBI:]
synonym: "copper coordination entities" EXACT [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" EXACT [ChEBI:]
synonym: "copper-sulfur clusters" EXACT [ChEBI:]
synonym: "Cu-S clusters" EXACT [ChEBI:]
is_a: CHEBI:25214
is_a: CHEBI:37403

[Term]
id: CHEBI:20884
name: tetracopper-sulfur cluster
synonym: "tetracopper-sulfur clusters" EXACT [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+)" EXACT [ChEBI:]
synonym: "(MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION" EXACT [MSDchem:]
synonym: "Cu4(mu4-S)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Cu.S" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGIWMDIIFLPFOP-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: MSDchem:CUZ "MSDchem"
xref: COMe:MOL000124 "COMe"
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+)" EXACT [ChEBI:]
synonym: "[Cu4(mu4-S)](2+)" EXACT [ChEBI:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu]12[Cu+]3[Cu]4[Cu+]1S234" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Cu.S/q;;2*+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDHLXUWHUCJNCZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:1972543 "Gmelin Registry Number"
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+)" EXACT [ChEBI:]
synonym: "[Cu4S](3+)" EXACT [ChEBI:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu]12[Cu+]3[Cu+]4[Cu+]1S234" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Cu.S/q;3*+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVKZOIRTYZENKT-UHFFFAOYAA" EXACT 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+)" EXACT [ChEBI:]
synonym: "[Cu4S](4+)" EXACT [ChEBI:]
synonym: "Cu4S" RELATED FORMULA [ChEBI:]
synonym: "[Cu+]12[Cu+]3[Cu+]4[Cu+]1S234" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Cu.S/q4*+1;" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPHKAYZDTANJRW-UHFFFAOYAF" EXACT 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+)" EXACT [ChEBI:]
synonym: "[Cu4(mu4-S)](5+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Cu.S/q3*+1;+2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHJUYCBASMGVFW-UHFFFAOYAE" EXACT 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+)" EXACT [ChEBI:]
synonym: "[Cu4(mu4-S)](6+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Cu.S/q2*+1;2*+2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYEBUOXDTVCPFR-UHFFFAOYAM" EXACT 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" EXACT [MSDchem:]
synonym: "CuTMPyP4" EXACT [ChEBI:]
synonym: "copper(II) meso-tetra(N-methyl-4-pyridyl)porphyrin" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWBZPROSINYBFE-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: MSDchem:PCU "MSDchem"
xref: Gmelin:1108878 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu.4H3N.H2O/h;4*1H3;1H2/q+2;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRURTKBRGOGIAO-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: MolBase:977 "MolBase"
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+)" EXACT [IUPAC:]
synonym: "[Cu(C7H20N4)](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C7H20N4.Cu/c8-2-6-10-4-1-5-11-7-3-9;/h10-11H,1-9H2;/q;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FNSJCPAXFHHNHH-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:506815 "Gmelin Registry Number"
xref: MolBase:851 "MolBase"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu.6H2O/h;6*1H2/q+2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=OPKPZQYYDPCYCC-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:68824 "Gmelin Registry Number"
xref: MolBase:237 "MolBase"
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+)" EXACT [MolBase:]
synonym: "[Cu(py)4](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C5H5N.Cu/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGAWMRURJMDXGL-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:346353 "Gmelin Registry Number"
xref: MolBase:241 "MolBase"
xref: Gmelin:249068 "Gmelin Registry Number"
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+)" EXACT [MolBase:]
synonym: "[Cu(en)2](2+)" EXACT [IUPAC:]
synonym: "bis(ethane-1,2-diamine)copper(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4H16CuN4" RELATED FORMULA [ChEBI:]
synonym: "[Cu++].NCCN.NCCN" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H8N2.Cu/c2*3-1-2-4;/h2*1-4H2;/q;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATSGLBOJGVTHHC-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: MolBase:914 "MolBase"
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)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H9N3O2.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/f/h2*8-9H;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PYEMDCXXTSMMBL-UOCMLEMLDP" EXACT InChIKey [ChEBI:]
xref: Gmelin:1444304 "Gmelin Registry Number"
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)" EXACT [ChEBI:]
synonym: "Cun" EXACT [IUPAC:]
synonym: "copper" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(0)" EXACT [IUPAC:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[Cu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Cu" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-50-8 "CAS Registry Number"
xref: ChemIDplus:7440-50-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(63)29Cu" EXACT [IUPAC:]
synonym: "copper-63" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu" RELATED FORMULA [ChEBI:]
synonym: "[63Cu]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RYGMFSIKBFXOCR-BJUDXGSMEV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:30052

[Term]
id: CHEBI:51111
name: copper sulfide
def: "Compounds with the general formula CuxSy." []
synonym: "copper sulphides" EXACT [ChEBI:]
synonym: "copper sulfides" EXACT [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: "copper(II) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CuS" EXACT [IUPAC:]
synonym: "copper sulphide" EXACT [ChemIDplus:]
synonym: "cupric sulfide" EXACT [ChemIDplus:]
synonym: "monocopper monosulfide" EXACT [ChemIDplus:]
synonym: "copper sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper monosulfide" EXACT [NIST Chemistry WebBook:]
synonym: "Kupfer(II)-sulfid" EXACT [ChEBI:]
synonym: "CuS" RELATED FORMULA [ChEBI:]
synonym: "[S--].[Cu++]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cu.S/q+2;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OMZSGWSJDCOLKM-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Gmelin:13690 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1317-40-4 "CAS Registry Number"
xref: ChemIDplus:1317-40-4 "CAS Registry Number"
is_a: CHEBI:51111

[Term]
id: CHEBI:51115
name: copper(2+) sulfide nanotube
synonym: "copper(II) sulfide nanotube" EXACT [ChEBI:]
synonym: "CuS nanotube" EXACT [ChEBI:]
synonym: "copper sulfide nanotube" EXACT [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: "dicopper sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(1+) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper(I) sulfide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicopper monosulfide" EXACT [ChemIDplus:]
synonym: "Kupfer(I)-sulfid" EXACT [ChEBI:]
synonym: "cuprasulfide" EXACT [ChemIDplus:]
synonym: "dicopper sulphide" EXACT [ChemIDplus:]
synonym: "cuprous sulfide" EXACT [ChemIDplus:]
synonym: "Cu2S" RELATED FORMULA [ChEBI:]
synonym: "[S--].[Cu+].[Cu+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Cu.S/q2*+1;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQMRBJNRFUQADD-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: Gmelin:9318 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:22205-45-4 "CAS Registry Number"
xref: ChemIDplus:22205-45-4 "CAS Registry Number"
is_a: CHEBI:51111

[Term]
id: CHEBI:51116
name: chalcocite
synonym: "Kupferglanz" EXACT [ChEBI:]
synonym: "Kupferglas" EXACT [ChEBI:]
synonym: "calcosita" EXACT [ChEBI:]
synonym: "Chalkosin" EXACT [ChEBI:]
synonym: "calcosina" EXACT [ChEBI:]
synonym: "calcocita" EXACT [ChEBI:]
synonym: "chalcosine" EXACT [ChEBI:]
synonym: "Cu2S" RELATED FORMULA [ChEBI:]
xref: Gmelin:15051 "Gmelin Registry Number"
xref: ChemIDplus:21112-20-9 "CAS Registry Number"
is_a: CHEBI:51114

[Term]
id: CHEBI:33964
name: silver molecular entity
synonym: "silver molecular entities" EXACT [ChEBI:]
synonym: "silver molecular entity" EXACT [ChEBI:]
synonym: "silver compounds" EXACT [ChEBI:]
is_a: CHEBI:33745
relationship: has_part CHEBI:30512

[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" EXACT [KEGG COMPOUND:]
synonym: "silver metal" EXACT [ChemIDplus:]
synonym: "Ag(0)" EXACT [ChEBI:]
synonym: "silver(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Agn" EXACT [IUPAC:]
synonym: "Silver" EXACT [KEGG COMPOUND:]
synonym: "Ag" RELATED [KEGG COMPOUND:]
synonym: "silver" RELATED [IUPAC:]
synonym: "Ag" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ag]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ag" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: KEGG COMPOUND:C06710 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-22-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-22-4 "CAS Registry Number"
xref: ChemIDplus:7440-22-4 "CAS Registry Number"
is_a: CHEBI:33966

[Term]
id: CHEBI:50826
name: silver nanoparticle
def: "A nanoparticle consisting of silver atoms." []
synonym: "AgNP" EXACT [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" EXACT [ChEBI:]
synonym: "silver coordination entity" EXACT [ChEBI:]
synonym: "silver coordination compounds" EXACT [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](+)" EXACT [MolBase:]
synonym: "AgH6N2" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Ag+][N]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.2H3N/h;2*1H3/q+1;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWIFJNQIJSKDJE-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: MolBase:111 "MolBase"
xref: Gmelin:81831 "Gmelin Registry Number"
is_a: CHEBI:33967

[Term]
id: CHEBI:30338
name: silver trifluoride
def: "A silver coordination entity that has formula AgF3." []
synonym: "[AgF3]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.3FH/h;3*1H/q+3;;;/p-3/fAg.3F/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PGGQSYHSNJQLOQ-ALLCLADDCR" EXACT InChIKey [ChEBI:]
xref: MolBase:170 "MolBase"
xref: Gmelin:100808 "Gmelin Registry Number"
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+)" EXACT [MolBase:]
synonym: "AgH8O4" RELATED FORMULA [ChEBI:]
synonym: "[H][O]([H])[Ag++]([O]([H])[H])([O]([H])[H])[O]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ag.4H2O/h;4*1H2/q+2;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=AZRMRGWCHDDPCX-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: MolBase:257 "MolBase"
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+)" EXACT [IUPAC:]
synonym: "tetrakis(pyridine)silver(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[AgPy4](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C5H5N.Ag/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OINDLVQQDGASSD-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MolBase:397 "MolBase"
xref: Gmelin:232295 "Gmelin Registry Number"
xref: Gmelin:351200 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CHNS.Ag/c4*2-1-3;/h4*3H;/q;;;;+1/p-4/f4CNS.Ag/h4*3h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=VHAXUKQHNTVWTR-SLLJCYKTCW" EXACT InChIKey [ChEBI:]
xref: MolBase:344 "MolBase"
is_a: CHEBI:33967

[Term]
id: CHEBI:33968
name: silver salt
synonym: "silver salts" EXACT [ChEBI:]
is_a: CHEBI:33964

[Term]
id: CHEBI:33969
name: gold molecular entity
synonym: "gold molecular entities" EXACT [ChEBI:]
synonym: "gold molecular entity" EXACT [ChEBI:]
synonym: "gold compounds" EXACT [ChEBI:]
is_a: CHEBI:33745
relationship: has_part CHEBI:29287

[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: "gold leaf" EXACT [NIST Chemistry WebBook:]
synonym: "Aun" EXACT [IUPAC:]
synonym: "gold flake" EXACT [NIST Chemistry WebBook:]
synonym: "gold(0)" EXACT [IUPAC:]
synonym: "gold" EXACT IUPAC_NAME [IUPAC:]
synonym: "colloidal gold" EXACT [NIST Chemistry WebBook:]
synonym: "Au(0)" EXACT [ChEBI:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Au" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-57-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(197)79Au" EXACT [IUPAC:]
synonym: "gold-197" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[197Au]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=PCHJSUWPFVWCPO-IGMARMGPEM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:30050

[Term]
id: CHEBI:50825
name: gold nanoparticle
def: "A nanoparticle consisting of gold atoms." []
synonym: "AuNP" EXACT [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 entities" EXACT [ChEBI:]
synonym: "gold coordination compounds" EXACT [ChEBI:]
is_a: CHEBI:33969
is_a: CHEBI:33861

[Term]
id: CHEBI:49491
name: dicyanoaurate(1-)
alt_id: CHEBI:49489
alt_id: CHEBI:30053
def: "A gold coordination entity that has formula C2AuN2." []
synonym: "GOLD (I) CYANIDE ION" EXACT [MSDchem:]
synonym: "bis(cyano-kappaC)aurate(1-)" EXACT [ChEBI:]
synonym: "dicyanidoaurate(I)" EXACT IUPAC_NAME [IUPAC:]
synonym: "dicyanoaurate" EXACT [ChemIDplus:]
synonym: "dicyanoaurate(I)" EXACT [IUPAC:]
synonym: "dicyanidoaurate(1-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Au(CN)2](-)" EXACT [IUPAC:]
synonym: "C2AuN2" RELATED FORMULA [ChEBI:]
synonym: "N#C[Au-]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CN.Au/c2*1-2;/q;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MCGDAJGJWGIPGQ-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: MSDchem:AUC "MSDchem"
xref: Gmelin:2560 "Gmelin Registry Number"
xref: ChemIDplus:14950-87-9 "CAS Registry Number"
xref: MolBase:154 "MolBase"
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" EXACT [ChEBI:]
synonym: "[Au2Cl6]" EXACT [ChEBI:]
synonym: "di-mu-chlorido-bis(dichloridogold)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au2(mu-Cl)2Cl4" EXACT [ChEBI:]
synonym: "digold hexachloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au2Cl6" RELATED FORMULA [ChEBI:]
synonym: "Cl[Au]1(Cl)[Cl][Au](Cl)(Cl)[Cl]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Au.6ClH/h;;6*1H/q2*+2;;;;;;/p-4/f2Au.2ClH.4Cl/h;;;;4*1h/q2m;;;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBMKGXJIWAECOQ-PYKPDHTPCX" EXACT InChIKey [ChEBI:]
xref: Gmelin:68948 "Gmelin Registry Number"
xref: Gmelin:50338 "Gmelin Registry Number"
is_a: CHEBI:33971

[Term]
id: CHEBI:30080
name: gold pentafluoride
def: "A gold coordination entity that has formula AuF5." []
synonym: "AuF5" EXACT [IUPAC:]
synonym: "[AuF5]" EXACT [MolBase:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.5FH/h;5*1H/q+5;;;;;/p-5/fAu.5F/h;5*1h/qm;5*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QLYSAMSIXPXFDZ-COJXOGGDCF" EXACT InChIKey [ChEBI:]
xref: MolBase:706 "MolBase"
xref: Gmelin:1124345 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "[AuBr3]" EXACT [MolBase:]
synonym: "gold(III) bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "AuBr3" RELATED FORMULA [ChEBI:]
synonym: "Br[Au](Br)Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.3BrH/h;3*1H/q+3;;;/p-3/fAu.3Br/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OVWPJGBVJCTEBJ-BFSLRQGTCV" EXACT InChIKey [ChEBI:]
xref: Gmelin:164245 "Gmelin Registry Number"
xref: MolBase:860 "MolBase"
is_a: CHEBI:33971

[Term]
id: CHEBI:30076
name: gold trichloride
def: "A gold coordination entity that has formula AuCl3." []
synonym: "AuCl3" EXACT [IUPAC:]
synonym: "[AuCl3]" EXACT [MolBase:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.3ClH/h;3*1H/q+3;;;/p-3/fAu.3Cl/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=RJHLTVSLYWWTEF-OKGAZAISCJ" EXACT InChIKey [ChEBI:]
xref: MolBase:159 "MolBase"
xref: Gmelin:26172 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "AuF3" RELATED FORMULA [ChEBI:]
synonym: "F[Au](F)F" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.3FH/h;3*1H/q+3;;;/p-3/fAu.3F/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIXONLGLPJQPCW-ABDXMMHPCE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:14720-21-9 "CAS Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4H3N/h;4*1H3/q+3;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=UKGCBKAJSJSHOL-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:141916 "Gmelin Registry Number"
is_a: CHEBI:33971

[Term]
id: CHEBI:30324
name: tetracyanoaurate(1-)
def: "A gold coordination entity that has formula C4AuN4." []
synonym: "[Au(CN)4](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CN.Au/c4*1-2;/q;;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ABVLADAWXOXTAS-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MolBase:494 "MolBase"
xref: Gmelin:27109 "Gmelin Registry Number"
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](-)" EXACT [ChEBI:]
synonym: "[Au(NO3)4](-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.4NO3/c;4*2-1(3)4/q+3;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IQMQOLJPJQIREM-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MolBase:830 "MolBase"
xref: Gmelin:332867 "Gmelin Registry Number"
is_a: CHEBI:33971

[Term]
id: CHEBI:33972
name: gold salt
synonym: "gold salts" EXACT [ChEBI:]
is_a: CHEBI:33969

[Term]
id: CHEBI:30078
name: gold monochloride
def: "A gold salt that has formula AuCl." []
synonym: "AuCl" EXACT [IUPAC:]
synonym: "Gold chloride" EXACT [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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Au.ClH/h;1H/q+1;/p-1/fAu.Cl/h;1h/qm;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FDWREHZXQUYJFJ-MRPMTIJCCY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10294-29-8 "CAS Registry Number"
xref: Gmelin:37814 "Gmelin Registry Number"
is_a: CHEBI:33972

[Term]
id: CHEBI:37232
name: roentgenium molecular entity
is_a: CHEBI:33745
relationship: has_part CHEBI:33368

[Term]
id: CHEBI:33746
name: vanadium group molecular entity
synonym: "vanadium group molecular entity" EXACT [ChEBI:]
synonym: "vanadium group molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497
relationship: has_part CHEBI:33347

[Term]
id: CHEBI:27275
name: vanadium molecular entity
synonym: "vanadium molecular entities" EXACT [ChEBI:]
synonym: "vanadium molecular entity" EXACT [ChEBI:]
synonym: "vanadium compounds" EXACT [ChEBI:]
is_a: CHEBI:33746
relationship: has_part CHEBI:27698

[Term]
id: CHEBI:35166
name: vanadium coordination entity
synonym: "vanadium coordination compounds" EXACT [ChEBI:]
synonym: "vanadium coordination entities" EXACT [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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.V/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GLOUOHCQKJMDFZ-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1277-47-0 "CAS Registry Number"
xref: Gmelin:3403 "Gmelin Registry Number"
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-)" EXACT [MolBase:]
synonym: "C7N7V" RELATED FORMULA [ChEBI:]
synonym: "N#C[V-4](C#N)(C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/7CN.V/c7*1-2;/q;;;;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYOSXCPNGCLUGD-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MolBase:73 "MolBase"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/7CN.V/c7*1-2;/q;;;;;;;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=RHNZBVOCOCHOCG-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: MolBase:271 "MolBase"
is_a: CHEBI:35166

[Term]
id: CHEBI:27273
name: vanadic acid
alt_id: CHEBI:179731
def: "A transition element oxoacid that has formula H3O4V." []
synonym: "Vanadiumsaeure" EXACT [ChEBI:]
synonym: "trihydroxidooxidovanadium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[VO(OH)3]" EXACT [IUPAC:]
synonym: "trihydrogen(tetraoxidovanadate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H3VO4" EXACT [IUPAC:]
synonym: "H3O4V" RELATED FORMULA [ChEBI:]
synonym: "[H]O[V](=O)(O[H])O[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3H2O.O.V/h3*1H2;;/q;;;;+3/p-3/f3HO.O.V/h3*1h;;/q3*-1;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQEVDHBJGNOKKO-CNBRFSQHCE" EXACT InChIKey [ChEBI:]
xref: Gmelin:82029 "Gmelin Registry Number"
relationship: is_conjugate_acid_of CHEBI:35169
is_a: CHEBI:36265
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" EXACT [ChemIDplus:]
synonym: "vanadium" RELATED [IUPAC:]
synonym: "Vn" EXACT [IUPAC:]
synonym: "vanadium(0)" EXACT IUPAC_NAME [IUPAC:]
synonym: "V(0)" EXACT [ChEBI:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/V" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-62-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(51)V" EXACT [IUPAC:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[51V]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/V/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEONUFNNVUYDNQ-IGMARMGPEP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35170

[Term]
id: CHEBI:37221
name: niobium molecular entity
is_a: CHEBI:33746
relationship: has_part CHEBI:33344

[Term]
id: CHEBI:37222
name: tantalum molecular entity
is_a: CHEBI:33746
relationship: has_part CHEBI:33348

[Term]
id: CHEBI:37223
name: dubnium molecular entity
is_a: CHEBI:33746
relationship: has_part CHEBI:33349

[Term]
id: CHEBI:33747
name: nickel group molecular entity
synonym: "nickel group molecular entity" EXACT [ChEBI:]
synonym: "nickel group molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497
relationship: has_part CHEBI:33362

[Term]
id: CHEBI:33748
name: nickel molecular entity
synonym: "nickel compounds" EXACT [ChEBI:]
synonym: "nickel molecular entity" EXACT [ChEBI:]
synonym: "nickel molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33747
relationship: has_part CHEBI:28112

[Term]
id: CHEBI:35438
name: nickel coordination entity
synonym: "nickel coordination entity" EXACT [ChEBI:]
synonym: "nickel coordination compounds" EXACT [ChEBI:]
synonym: "nickel coordination entities" EXACT [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" EXACT [MSDchem:]
synonym: "tetracyanidonickelate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SP-4-1)-tetrakis(cyano-C)nickelate(2-)" EXACT [ChemIDplus:]
synonym: "tetracyanidonickelate(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetracyanonickelate" EXACT [ChemIDplus:]
synonym: "[Ni(CN)4](2-)" EXACT [IUPAC:]
synonym: "C4N4Ni" RELATED FORMULA [ChEBI:]
synonym: "N#C[Ni--](C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CN.Ni/c4*1-2;/q;;;;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=FUWOSUXMFKRUSS-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: MSDchem:TCN "MSDchem"
xref: Gmelin:3182 "Gmelin Registry Number"
xref: ChemIDplus:48042-08-6 "CAS Registry Number"
xref: MolBase:93 "MolBase"
xref: Gmelin:3181 "Gmelin Registry Number"
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-)" EXACT [IUPAC:]
synonym: "tetracyanidonickelate(4-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C4N4Ni" RELATED FORMULA [ChEBI:]
synonym: "N#C[Ni-4](C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CN.Ni/c4*1-2;/q;;;;-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=CXNMJTRAPAVKOV-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MolBase:42 "MolBase"
xref: Gmelin:240535 "Gmelin Registry Number"
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=1/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYAT" RELATED InChIKey [ChEBI:]
xref: MolBase:26 "MolBase"
xref: Gmelin:464742 "Gmelin Registry Number"
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=1/5CN.Ni/c5*1-2;/q;;;;;-3" RELATED InChI [ChEBI:]
synonym: "InChIKey=BREALYYSCXGMLN-UHFFFAOYAT" RELATED InChIKey [ChEBI:]
xref: MolBase:969 "MolBase"
xref: Gmelin:306116 "Gmelin Registry Number"
xref: Gmelin:306115 "Gmelin Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/5CN.Ni/c5*1-2;/q;;;;;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YUMJGKSXLMJMDG-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MolBase:65 "MolBase"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4H3N.Ni.2H2O/h4*1H3;;2*1H2/q;;;;+2;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRYRPCCQFHGQPU-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:430835 "Gmelin Registry Number"
xref: MolBase:615 "MolBase"
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-)" EXACT [IUPAC:]
synonym: "[NiEdta](2-)" EXACT [MolBase:]
synonym: "C10H12N2NiO8" RELATED FORMULA [ChEBI:]
synonym: "[Ni++].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC10H12N2O8.Ni/q-4;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTLPAEWBUABNNS-SIZOSPHWCU" EXACT InChIKey [ChEBI:]
xref: MolBase:525 "MolBase"
xref: Gmelin:237491 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6H3N.Ni/h6*1H3;/q;;;;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPZZEOWMWRFVMP-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MolBase:201 "MolBase"
xref: Gmelin:49717 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni.6H2O/h;6*1H2/q+2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VMNGQVOJJXRBAC-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:82363 "Gmelin Registry Number"
xref: MolBase:96 "MolBase"
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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H15P.2BrH.Ni/c2*1-4-7(5-2)6-3;;;/h2*4-6H2,1-3H3;2*1H;/q;;;;+2/p-2/f2C6H15P.2Br.Ni/h;;2*1h;/q;;2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=SJKONMDCALKWEC-OWHBKAKOCL" EXACT InChIKey [ChEBI:]
xref: Gmelin:219318 "Gmelin Registry Number"
xref: MolBase:913 "MolBase"
xref: Gmelin:201990 "Gmelin Registry Number"
is_a: CHEBI:35438

[Term]
id: CHEBI:30679
name: nickelocene
def: "A bis(eta(5)-cyclopentadienyl)metal(II) that has formula C10H10Ni." []
synonym: "Nickelocen" EXACT [ChEBI:]
synonym: "di-pi-cyclopentadienylnickel" EXACT [NIST Chemistry WebBook:]
synonym: "[Ni(eta(5)-C5H5)2]" EXACT [IUPAC:]
synonym: "bis(eta(5)-2,4-cyclopentadien-1-yl)nickel" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Ni/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FOOKRXHSBKEWSE-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1271-28-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:1271-28-9 "CAS Registry Number"
xref: Gmelin:3412 "Gmelin Registry Number"
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+)" EXACT [IUPAC:]
synonym: "[Ni(OH2)4En](2+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H8N2.Ni.4H2O/c3-1-2-4;;;;;/h1-4H2;;4*1H2/q;+2;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYZQVJMBWRQERX-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: Gmelin:82613 "Gmelin Registry Number"
xref: MolBase:757 "MolBase"
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+)" EXACT [IUPAC:]
synonym: "[NiPy4](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C5H5N.Ni/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEZWDLSPDOTRIB-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: MolBase:528 "MolBase"
xref: Gmelin:227590 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "tetrakis(phosphorus trifluoride)nickel" EXACT [NIST Chemistry WebBook:]
synonym: "tetrakis(trifluorophosphane)nickel" EXACT [IUPAC:]
synonym: "Tetrakis(trifluorophosphine)nickel" EXACT [ChemIDplus:]
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4F3P.Ni/c4*1-4(2)3;" EXACT InChI [ChEBI:]
synonym: "InChIKey=TXBNRHVYQQTHJK-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:143884 "Gmelin Registry Number"
xref: ChemIDplus:13859-65-9 "CAS Registry Number"
xref: MolBase:270 "MolBase"
xref: NIST Chemistry WebBook:13859-65-9 "CAS Registry Number"
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]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C6H15P.3BrH.Ni/c2*1-4-7(5-2)6-3;;;;/h2*4-6H2,1-3H3;3*1H;/q;;;;;+3/p-3/f2C6H15P.3Br.Ni/h;;3*1h;/q;;3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=WRNLWKOMPKNQJK-ZUHBJGRFCJ" EXACT InChIKey [ChEBI:]
xref: MolBase:46 "MolBase"
xref: Gmelin:219663 "Gmelin Registry Number"
xref: Gmelin:696854 "Gmelin Registry Number"
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+)" EXACT [MolBase:]
synonym: "tris(ethane-1,2-diamine)nickel(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(en)3](2+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3C2H8N2.Ni/c3*3-1-2-4;/h3*1-4H2;/q;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UREWEEKALSAYFG-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: MolBase:269 "MolBase"
xref: Gmelin:218454 "Gmelin Registry Number"
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]" EXACT [IUPAC:]
synonym: "Nickel chloride" EXACT [KEGG COMPOUND:]
synonym: "nickel(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickelous chloride" EXACT [ChemIDplus:]
synonym: "nickel dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "NiCl2" EXACT [IUPAC:]
synonym: "Nickel(II) chloride" EXACT [KEGG COMPOUND:]
synonym: "Cl2Ni" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[Ni]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Ni/h2*1H;/q;;+2/p-2/f2Cl.Ni/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QMMRZOWCJAIUJA-TUWWJUNOCA" EXACT InChIKey [ChEBI:]
xref: CiteXplore:7671317 "PubMed citation"
xref: NIST Chemistry WebBook:7718-54-9 "CAS Registry Number"
xref: CiteXplore:11739495 "PubMed citation"
xref: ChemIDplus:7718-54-9 "CAS Registry Number"
xref: KEGG COMPOUND:7718-54-9 "CAS Registry Number"
xref: KEGG COMPOUND:C14711 "KEGG COMPOUND"
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(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "hexakis(pyridine)nickel(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ni(py)6](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6C5H5N.Ni/c6*1-2-4-6-5-3-1;/h6*1-5H;/q;;;;;;+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=YMCHEAMBCNIJLW-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: Gmelin:361283 "Gmelin Registry Number"
is_a: CHEBI:35438

[Term]
id: CHEBI:30392
name: nickel tetrafluoride
def: "A nickel coordination entity that has formula F4Ni." []
synonym: "NiF4" EXACT [IUPAC:]
synonym: "tetrafluoridonickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "[NiF4]" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4FH.Ni/h4*1H;/q;;;;+4/p-4/f4F.Ni/h4*1h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSQLWDFHNPKAME-BIJQWCOECC" EXACT InChIKey [ChEBI:]
xref: MolBase:168 "MolBase"
xref: Gmelin:1565370 "Gmelin Registry Number"
is_a: CHEBI:35438

[Term]
id: CHEBI:33749
name: platinum molecular entity
synonym: "platinum molecular entity" EXACT [ChEBI:]
synonym: "platinum molecular entities" EXACT [ChEBI:]
synonym: "platinum compounds" EXACT [ChEBI:]
is_a: CHEBI:33747
relationship: has_part CHEBI:33364

[Term]
id: CHEBI:33862
name: platinum coordination entity
synonym: "platinum coordination entity" EXACT [ChEBI:]
synonym: "platinum coordination entities" EXACT [ChEBI:]
synonym: "platinum coordination compounds" EXACT [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" EXACT [ChemIDplus:]
synonym: "[Pt(OH)4(OH2)2]" EXACT [ChEBI:]
synonym: "H8O6Pt" RELATED FORMULA [ChEBI:]
synonym: "[H]O[Pt](O[H])(O[H])(O[H])([O]([H])[H])[O]([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6H2O.Pt/h6*1H2;/q;;;;;;+4/p-4/f2H2O.4HO.Pt/h;;4*1h;/q;;4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ILXDKMTYQJUXAB-YBOWSWECCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:52438-26-3 "CAS Registry Number"
is_a: CHEBI:33862

[Term]
id: CHEBI:31355
name: carboplatin
alt_id: CHEBI:400022
def: "A platinum coordination entity that has formula C6H12N2O4Pt." []
synonym: "cbdca" RELATED [ChemIDplus:]
synonym: "cis-(1,1-cyclobutanedicarboxylato)diammineplatinum(II)" EXACT [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)" EXACT [ChemIDplus:]
synonym: "cis-diammine(1,1-cyclobutanedicarboxylato)platinum" EXACT [ChemIDplus:]
synonym: "Paraplatin" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H6O4.2H3N.Pt/q-2;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OLESAACUTLOWQZ-DRGNIJNRCF" EXACT InChIKey [ChEBI:]
xref: Gmelin:51428 "Gmelin Registry Number"
xref: KEGG DRUG:D01363 "KEGG DRUG"
xref: KEGG DRUG:41575-94-4 "CAS Registry Number"
xref: ChemIDplus:41575-94-4 "CAS Registry Number"
xref: Gmelin:1044703 "Gmelin Registry Number"
is_a: CHEBI:33862
relationship: has_role CHEBI:25435
relationship: has_role CHEBI:35610

[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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "oxaliplatine" EXACT INN [ChEBI:]
synonym: "oxaliplatino" EXACT INN [DrugBank:]
synonym: "(SP-4-2-(1R-trans))-(1,2-cyclohexanediamine-N,N')(ethanedioato(2-)-O,O')platinum" EXACT [ChemIDplus:]
synonym: "oxalato(1,2-diaminocyclohexane)platinum(II)" EXACT [ChemIDplus:]
synonym: "oxaliplatinum" EXACT 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]13OC(=O)C(=O)O3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC6H14N2.C2O4.Pt/q;-2;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZROHGHOFXNOHSO-BEODOYRGDF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1046012 "Gmelin Registry Number"
xref: KEGG DRUG:D01790 "KEGG DRUG"
xref: KEGG COMPOUND:C13258 "KEGG COMPOUND"
xref: Gmelin:28892 "Gmelin Registry Number"
xref: KEGG COMPOUND:61825-94-3 "CAS Registry Number"
xref: DrugBank:DB00526 "DrugBank"
xref: ChemIDplus:63121-00-6 "CAS Registry Number"
relationship: has_role CHEBI:35610
is_a: CHEBI:33862
relationship: has_role CHEBI:25435

[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)" EXACT [ChemIDplus:]
synonym: "cis-diammine(glycolato)platinum(II)" EXACT [ChemIDplus:]
synonym: "cis-diammine(glycolato)platinum" EXACT [ChemIDplus:]
synonym: "C2H8N2O3Pt" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[H][N]([H])([H])[Pt]1(OCC(=O)O1)[N]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H3O3.2H3N.Pt/c3-1-2(4)5;;;/h1H2,(H,4,5);2*1H3;/q-1;;;+2/p-1/fC2H2O3.2H3N.Pt/q-2;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYAVMUDJCHAASE-JUUIAGMHCF" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:C12862 "KEGG COMPOUND"
xref: KEGG COMPOUND:95734-82-0 "CAS Registry Number"
xref: ChemIDplus:95734-82-0 "CAS Registry Number"
xref: KEGG DRUG:D01416 "KEGG DRUG"
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" EXACT [ChEBI:]
synonym: "diammineplatinum dichloride" EXACT [NIST Chemistry WebBook:]
synonym: "Cl2H6N2Pt" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:14913-33-8 "CAS Registry Number"
xref: Gmelin:101110 "Gmelin Registry Number"
is_a: CHEBI:33862

[Term]
id: CHEBI:27899
name: cisplatin
alt_id: CHEBI:23314
alt_id: CHEBI:428069
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: "Platamine" EXACT [DrugBank:]
synonym: "Peyrone's salt" EXACT [ChEBI:]
synonym: "Briplatin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "(SP-4-2)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-DDP" EXACT [ChemIDplus:]
synonym: "cis-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "cis-[PtCl2(NH3)2]" EXACT [MolBase:]
synonym: "cis-dichlorodiammineplatinum(II)" EXACT [ChemIDplus:]
synonym: "cis-diammineplatinum(II) dichloride" EXACT [ChemIDplus:]
synonym: "cisplatinum" EXACT INN [ChemIDplus:]
synonym: "Platinol" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "Lederplatin" EXACT BRAND_NAME [DrugBank:]
synonym: "cisplatin" RELATED INN [ChemIDplus:]
synonym: "Randa" EXACT BRAND_NAME [DrugBank:]
synonym: "Neoplatin" EXACT BRAND_NAME [DrugBank:]
synonym: "cis-diamminedichloroplatinum" EXACT [ChemIDplus:]
synonym: "Peyrone's chloride" EXACT [ChemIDplus:]
synonym: "Platinex" EXACT BRAND_NAME [DrugBank:]
synonym: "cisplatino" EXACT INN [ChemIDplus:]
synonym: "cisplatine" EXACT INN [ChemIDplus:]
synonym: "cis-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cismaplat" EXACT BRAND_NAME [DrugBank:]
synonym: "(SP-4-2)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:]
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=1/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2/f2Cl.2H3N.Pt/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXZZYRPGZAFOLE-WMUYXLCICY" RELATED InChIKey [ChEBI:]
xref: MolBase:25 "MolBase"
xref: ChemIDplus:15663-27-1 "CAS Registry Number"
xref: Patent:DE2318020 "Patent"
xref: KEGG DRUG:D00275 "KEGG DRUG"
xref: DrugBank:DB00515 "DrugBank"
xref: Patent:DE2329485 "Patent"
xref: Gmelin:2519 "Gmelin Registry Number"
xref: KEGG COMPOUND:15663-27-1 "CAS Registry Number"
xref: KEGG COMPOUND:C06911 "KEGG COMPOUND"
relationship: has_role CHEBI:35610
is_a: CHEBI:51214
relationship: has_role CHEBI:25435

[Term]
id: CHEBI:35852
name: transplatin
def: "A diamminedichloroplatinum that has formula Cl2H6N2Pt." []
synonym: "trans-DDP" EXACT [ChemIDplus:]
synonym: "trans-Platinum(II) diamminedichloride" EXACT [ChemIDplus:]
synonym: "(SP-4-1)-diamminedichloroplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Dichlorodiammine platinum" EXACT [ChemIDplus:]
synonym: "trans-Platinum(II) ammonium chloride" EXACT [ChemIDplus:]
synonym: "trans-diamminedichloridoplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(SP-4-1)-diamminedichloridoplatinum" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-diamminedichloroplatinum(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "trans-Platinumdiammine dichloride" EXACT [ChemIDplus:]
synonym: "trans-Diamminedichloroplatinum" EXACT [ChemIDplus:]
synonym: "Cl2H6N2Pt" RELATED FORMULA [ChemIDplus:]
synonym: "[H][N]([H])([H])[Pt](Cl)(Cl)[N]([H])([H])[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2/p-2/f2Cl.2H3N.Pt/h2*1h;;;/q2*-1;;;m" RELATED InChI [ChEBI:]
synonym: "InChIKey=LXZZYRPGZAFOLE-WMUYXLCICY" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:14913-33-8 "CAS Registry Number"
xref: Gmelin:2520 "Gmelin Registry Number"
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: "PLATINUM(II) DI-CHLORIDE" EXACT [MSDchem:]
synonym: "Muriate of platinum" EXACT [ChemIDplus:]
synonym: "Platinium dichloride" EXACT [ChemIDplus:]
synonym: "Platinous chloride" EXACT [ChemIDplus:]
synonym: "platinum(2+) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "platinum(II) chloride" EXACT [ChemIDplus:]
synonym: "Cl2Pt" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pt]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Pt/h2*1H;/q;;+2/p-2/f2Cl.Pt/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=CLSUSRZJUQMOHH-AICVDNLXCM" EXACT InChIKey [ChEBI:]
xref: MSDchem:PCL "MSDchem"
xref: CiteXplore:8566016 "PubMed citation"
xref: CiteXplore:7615984 "PubMed citation"
xref: Gmelin:1744965 "Gmelin Registry Number"
xref: ChemIDplus:10025-65-7 "CAS Registry Number"
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)" EXACT [ChEBI:]
synonym: "platinum metal" EXACT [NIST Chemistry WebBook:]
synonym: "platinum" RELATED [IUPAC:]
synonym: "Ptn" EXACT [IUPAC:]
synonym: "platinum black" EXACT [NIST Chemistry WebBook:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Pt" RELATED InChI [ChEBI:]
synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number"
xref: Gmelin:8862 "Gmelin Registry Number"
is_a: CHEBI:49202

[Term]
id: CHEBI:50831
name: platinum nanoparticle
def: "A nanoparticle consisting of platinum atoms." []
synonym: "Pt NP" EXACT [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" EXACT [ChEBI:]
synonym: "palladium molecular entities" EXACT [ChEBI:]
synonym: "palladium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33747
relationship: has_part CHEBI:33363

[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" EXACT [SUBMITTER:]
synonym: "Pd NP" EXACT [SUBMITTER:]
is_a: CHEBI:52855
is_a: CHEBI:52858

[Term]
id: CHEBI:53435
name: palladium coordination entity
synonym: "palladium coordination entities" EXACT [ChEBI:]
synonym: "palladium coordination compound" EXACT [ChEBI:]
synonym: "palladium coordination compounds" EXACT [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" EXACT [ChemIDplus:]
synonym: "Palladium(II) chloride" EXACT [ChemIDplus:]
synonym: "Dichloropalladium" EXACT [ChemIDplus:]
synonym: "Palladium(2+) chloride" EXACT [ChemIDplus:]
synonym: "Palladous chloride" EXACT [ChemIDplus:]
synonym: "Palladium chloride" EXACT [ChemIDplus:]
synonym: "PdCl2" EXACT [ChEBI:]
synonym: "Cl2Pd" RELATED FORMULA [ChEBI:]
synonym: "Cl[Pd]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Pd/h2*1H;/q;;+2/p-2/f2Cl.Pd/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=PIBWKRNGBLPSSY-LCTIVKCBCE" EXACT InChIKey [ChEBI:]
xref: Beilstein:8128173 "Beilstein Registry Number"
xref: CiteXplore:10444249 "PubMed citation"
xref: CiteXplore:8566016 "PubMed citation"
xref: Beilstein:9307 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:7647-10-1 "CAS Registry Number"
xref: CiteXplore:7615984 "PubMed citation"
xref: ChemIDplus:7647-10-1 "CAS Registry Number"
xref: CiteXplore:10469300 "PubMed citation"
is_a: CHEBI:53435

[Term]
id: CHEBI:37231
name: darmstadtium molecular entity
is_a: CHEBI:33747
relationship: has_part CHEBI:33367

[Term]
id: CHEBI:33767
name: cobalt group molecular entity
synonym: "cobalt group molecular entities" EXACT [ChEBI:]
synonym: "cobalt group molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497
relationship: has_part CHEBI:33358

[Term]
id: CHEBI:33888
name: cobalt molecular entity
synonym: "cobalt compounds" EXACT [ChEBI:]
synonym: "cobalt molecular entity" EXACT [ChEBI:]
synonym: "cobalt molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33767
relationship: has_part CHEBI:27638

[Term]
id: CHEBI:33890
name: cobalt coordination entity
synonym: "cobalt coordination compounds" EXACT [ChEBI:]
synonym: "cobalt coordination entities" EXACT [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]" EXACT [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Co" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Co]23451234C5C1C2C3C45" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Co/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXFGMRZPRDJDEK-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1277-43-6 "CAS Registry Number"
xref: ChemIDplus:1277-43-6 "CAS Registry Number"
xref: Gmelin:3372 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co.6H3N/h;6*1H3/q+2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=JUDIFEZHDXDZRH-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: MolBase:86 "MolBase"
xref: Gmelin:2584 "Gmelin Registry Number"
is_a: CHEBI:33890

[Term]
id: CHEBI:30027
name: hexaamminecobalt(3+)
def: "A cobalt coordination entity that has formula CoH18N6." []
synonym: "COBALT HEXAMMINE ION" EXACT [MSDchem:]
synonym: "hexaamminecobalt(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(NH3)6](3+)" EXACT [IUPAC:]
synonym: "hexaamminecobalt(III)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CoH18N6" RELATED FORMULA [ChEBI:]
synonym: "[H][N]([H])([H])[Co+3]([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])([N]([H])([H])[H])[N]([H])([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co.6H3N/h;6*1H3/q+3;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=DYLMFCCYOUSRTK-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: MolBase:80 "MolBase"
xref: Gmelin:2585 "Gmelin Registry Number"
xref: MSDchem:NCO "MSDchem"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co.6H2O/h;6*1H2/q+2;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=NABPGEXIIPDAIN-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: MolBase:77 "MolBase"
xref: Gmelin:26589 "Gmelin Registry Number"
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: "hexaaquacobalt(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Co(OH2)6](3+)" EXACT [MolBase:]
synonym: "COBALT ION,6 WATERS COORDINATED" EXACT [MSDchem:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co.6H2O/h;6*1H2/q+3;;;;;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=SZVWFEVRDOMFNX-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MSDchem:OCO "MSDchem"
xref: MolBase:32 "MolBase"
xref: Gmelin:26590 "Gmelin Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "[Co(CN)6](3-)" EXACT [MolBase:]
synonym: "C6CoN6" RELATED FORMULA [ChEBI:]
synonym: "N#C[Co-3](C#N)(C#N)(C#N)(C#N)C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6CN.Co/c6*1-2;/q;;;;;;-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XRIMEDLCLFPULZ-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:17632-85-8 "CAS Registry Number"
xref: Gmelin:3971 "Gmelin Registry Number"
xref: MolBase:109 "MolBase"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co.4NO3/c;4*2-1(3)4/q+2;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NWUGAGGAALRGQE-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: MolBase:131 "MolBase"
xref: Gmelin:1878154 "Gmelin Registry Number"
is_a: CHEBI:33890

[Term]
id: CHEBI:35698
name: cobalt salt
synonym: "cobalt salt" EXACT [ChEBI:]
synonym: "cobalt salts" EXACT [ChEBI:]
is_a: CHEBI:33888

[Term]
id: CHEBI:33887
name: rhodium molecular entity
synonym: "rhodium molecular entities" EXACT [ChEBI:]
synonym: "rhodium molecular entity" EXACT [ChEBI:]
synonym: "rhodium compounds" EXACT [ChEBI:]
is_a: CHEBI:33767
relationship: has_part CHEBI:33359

[Term]
id: CHEBI:33889
name: rhodium coordination entity
synonym: "rhodium coordination entity" EXACT [ChEBI:]
synonym: "rhodium coordination compound" EXACT [ChEBI:]
synonym: "rhodium coordination compounds" EXACT [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+)" EXACT [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+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6C2H3N.2C2H4O2.2Rh/c6*1-2-3;2*1-2(3)4;;/h6*1H3;2*1H3,(H,3,4);;/q;;;;;;;;2*+2/p-2/f6C2H3N.2C2H3O2.2Rh/q;;;;;;2*-1;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=TYCHTLNVSSRTRF-IUDOLTDVCO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33889

[Term]
id: CHEBI:33891
name: hexaamminerhodium(3+)
def: "A rhodium coordination entity that has formula H18N6Rh." []
synonym: "RHODIUM HEXAMINE ION" EXACT [MSDchem:]
synonym: "hexaamminerhodium(3+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Rh(NH3)6](3+)" EXACT [MolBase:]
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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/6H3N.Rh/h6*1H3;/q;;;;;;+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=JGYYKTIOJIEIKU-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: MSDchem:RHD "MSDchem"
xref: MolBase:354 "MolBase"
xref: Gmelin:184932 "Gmelin Registry Number"
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+)" EXACT [ChEBI:]
synonym: "cis-[Rh2(mu-O2CCH3)2(CH3CN)4(H2O)2](2+)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4C2H3N.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/f4C2H3N.2C2H3O2.2H2O.2Rh/q;;;;2*-1;;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEJMHDZCTQZNRY-GANZGUEQCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:1004932 "Gmelin Registry Number"
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+)" EXACT [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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H3N.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/f2C2H3N.2C2H3O2.4H2O.2Rh/q;;2*-1;;;;;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=FFEGEOYBRUCQIA-WSEUZYBHCS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33889

[Term]
id: CHEBI:37228
name: iridium molecular entity
synonym: "iridium molecular entity" EXACT [ChEBI:]
synonym: "iridium molecular entities" EXACT [ChEBI:]
synonym: "iridium compounds" EXACT [ChEBI:]
is_a: CHEBI:33767
relationship: has_part CHEBI:49666

[Term]
id: CHEBI:52667
name: iridium coordination entity
synonym: "iridium coordination compound" EXACT [ChEBI:]
synonym: "iridium coordination compounds" EXACT [ChEBI:]
synonym: "iridium coordination entities" EXACT [ChEBI:]
is_a: CHEBI:37228
is_a: CHEBI:33767

[Term]
id: CHEBI:37229
name: meitnerium molecular entity
is_a: CHEBI:33767
relationship: has_part CHEBI:33361

[Term]
id: CHEBI:33768
name: titanium group molecular entity
synonym: "titanium group molecular entities" EXACT [ChEBI:]
synonym: "titanium group molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33676
is_a: CHEBI:33497
relationship: has_part CHEBI:33345

[Term]
id: CHEBI:37217
name: titanium molecular entity
synonym: "titanium molecular entities" EXACT [ChEBI:]
synonym: "titanium compounds" EXACT [ChEBI:]
synonym: "titanium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33768
relationship: has_part CHEBI:33341

[Term]
id: CHEBI:32234
name: titanium dioxide
def: "A titanium molecular entity that has formula O2Ti." []
synonym: "Titandioxid" EXACT [ChemIDplus:]
synonym: "titania" EXACT [ChemIDplus:]
synonym: "titanium dioxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Titanium dioxide" EXACT [KEGG COMPOUND:]
synonym: "Titanium oxide" EXACT [KEGG COMPOUND:]
synonym: "[TiO2]" EXACT [MolBase:]
synonym: "titanium(IV) oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "dioxyde de titane" EXACT [ChEBI:]
synonym: "dioxido de titanio" EXACT [ChEBI:]
synonym: "oxido de titanio(IV)" EXACT [ChEBI:]
synonym: "TiO2" EXACT [IUPAC:]
synonym: "O2Ti" RELATED FORMULA [KEGG COMPOUND:]
synonym: "O=[Ti]=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2O.Ti" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:13463-67-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13409 "KEGG COMPOUND"
xref: MolBase:272 "MolBase"
xref: NIST Chemistry WebBook:13463-67-7 "CAS Registry Number"
xref: Gmelin:9354 "Gmelin Registry Number"
xref: ChemIDplus:13463-67-7 "CAS Registry Number"
xref: Gmelin:833511 "Gmelin Registry Number"
is_a: CHEBI:37217

[Term]
id: CHEBI:46748
name: rutile
synonym: "titanium dioxide (rutile type)" EXACT IUPAC_NAME [IUPAC:]
synonym: "sagenite" EXACT [ChemIDplus:]
synonym: "rutile" EXACT [ChemIDplus:]
synonym: "rutile titanium dioxide" EXACT [ChemIDplus:]
synonym: "O2Ti" RELATED FORMULA [ChEBI:]
xref: Gmelin:19206 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1317-80-2 "CAS Registry Number"
xref: ChemIDplus:1317-80-2 "CAS Registry Number"
is_a: CHEBI:32234

[Term]
id: CHEBI:50873
name: titanium dioxide nanotube
def: "A nanotube consisting of titanium dioxide." []
synonym: "titania nanotube" EXACT [ChEBI:]
synonym: "TiO2 nanotube" EXACT [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" EXACT [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 compounds" EXACT [ChEBI:]
synonym: "titanium coordination entities" EXACT [ChEBI:]
is_a: CHEBI:37217
is_a: CHEBI:33861

[Term]
id: CHEBI:51003
name: titanocenes
def: "Compounds containing a titanocene skeleton." []
is_a: CHEBI:33963
is_a: CHEBI:51004

[Term]
id: CHEBI:50950
name: titanocene
def: "A titanocene that has formula C10H10Ti." []
synonym: "bis(eta(5)-cyclopentadienyl)titanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[Ti(eta(5)-C5H5)2]" EXACT [IUPAC:]
synonym: "Ti(Cp)2" EXACT [NIST Chemistry WebBook:]
synonym: "bis(eta(5)-cyclopentadienyl)titanium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Ti" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Ti]23456789C%10C6C7C8C9%10" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Ti/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQYFLFUZRJOLBC-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1271-29-0 "CAS Registry Number"
xref: ChemIDplus:1271-29-0 "CAS Registry Number"
xref: Gmelin:165034 "Gmelin Registry Number"
is_a: CHEBI:51002
is_a: CHEBI:51003

[Term]
id: CHEBI:37218
name: zirconium molecular entity
synonym: "zirconium compounds" EXACT [ChEBI:]
synonym: "zirconium molecular entities" EXACT [ChEBI:]
synonym: "zirconium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33768
relationship: has_part CHEBI:33342

[Term]
id: CHEBI:51001
name: zirconium coordination entity
synonym: "zirconium coordination entity" EXACT [ChEBI:]
synonym: "zirconium coordination compounds" EXACT [ChEBI:]
synonym: "zirconium coordination entities" EXACT [ChEBI:]
is_a: CHEBI:37218
is_a: CHEBI:33861

[Term]
id: CHEBI:50999
name: zirconocenes
def: "Compounds containing a zirconocene skeleton." []
is_a: CHEBI:51001
is_a: CHEBI:33963

[Term]
id: CHEBI:51000
name: zirconocene
def: "A zirconocene that has formula C10H10Zr." []
synonym: "bis(eta(5)-cyclopentadienyl)zirconium" EXACT IUPAC_NAME [IUPAC:]
synonym: "bis(eta(5)-cyclopentadienyl)zirconium(II)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C10H10Zr" RELATED FORMULA [ChEBI:]
synonym: "C12C3C4C5C1[Zr]23456789C%10C6C7C8C9%10" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5.Zr/c2*1-2-4-5-3-1;/h2*1-5H;" EXACT InChI [ChEBI:]
synonym: "InChIKey=MSWIXEBCYIMCRZ-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Gmelin:279249 "Gmelin Registry Number"
is_a: CHEBI:50999
is_a: CHEBI:51002

[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" EXACT [ChemIDplus:]
synonym: "Zirconium dichloride oxide" EXACT [ChemIDplus:]
synonym: "ZrOCl2" EXACT [ChemIDplus:]
synonym: "Zirconium oxychloride" EXACT [ChemIDplus:]
synonym: "Zirconium chloride oxide" EXACT [ChemIDplus:]
synonym: "dichloro(oxo)zirconium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ZrCl2O" EXACT [ChemIDplus:]
synonym: "Chlorozirconyl" EXACT [ChemIDplus:]
synonym: "Zirconium oxydichloride" EXACT [ChemIDplus:]
synonym: "Cl2OZr" RELATED FORMULA [ChEBI:]
synonym: "Cl[Zr](Cl)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.O.Zr/h2*1H;;/q;;;+2/p-2/f2Cl.O.Zr/h2*1h;;/q2*-1;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IPCAPQRVQMIMAN-IVDGIGAICM" EXACT InChIKey [ChEBI:]
xref: Gmelin:42782 "Gmelin Registry Number"
xref: CiteXplore:2469014 "PubMed citation"
xref: ChemIDplus:7699-43-6 "CAS Registry Number"
xref: Gmelin:1041792 "Gmelin Registry Number"
xref: Gmelin:9649 "Gmelin Registry Number"
is_a: CHEBI:51001

[Term]
id: CHEBI:37219
name: hafnium molecular entity
is_a: CHEBI:33768
relationship: has_part CHEBI:33343

[Term]
id: CHEBI:37220
name: rutherfordium molecular entity
is_a: CHEBI:33768
relationship: has_part CHEBI:33346

[Term]
id: CHEBI:33773
name: scandium group molecular entity
synonym: "scandium group molecular entities" EXACT [ChEBI:]
synonym: "scandium group molecular entity" EXACT [ChEBI:]
synonym: "scandium group compounds" EXACT [ChEBI:]
is_a: CHEBI:33497
relationship: has_part CHEBI:33335

[Term]
id: CHEBI:37202
name: scandium molecular entity
synonym: "scandium molecular entity" EXACT [ChEBI:]
synonym: "scandium compounds" EXACT [ChEBI:]
synonym: "scandium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33773
relationship: has_part CHEBI:33330

[Term]
id: CHEBI:37203
name: yttrium molecular entity
synonym: "yttrium compounds" EXACT [ChEBI:]
synonym: "yttrium molecular entities" EXACT [ChEBI:]
synonym: "yttrium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33773
relationship: has_part CHEBI:33331

[Term]
id: CHEBI:37215
name: lanthanum molecular entity
synonym: "lanthanum molecular entity" EXACT [ChEBI:]
synonym: "lanthanum compounds" EXACT [ChEBI:]
synonym: "lanthanum molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33773
relationship: has_part CHEBI:33336
is_a: CHEBI:33775
is_a: CHEBI:33677

[Term]
id: CHEBI:33775
name: lanthanoid molecular entity
synonym: "lanthanoid molecular entities" EXACT [ChEBI:]
synonym: "lanthanoid compounds" EXACT [ChEBI:]
is_a: CHEBI:33497
relationship: has_part CHEBI:33319

[Term]
id: CHEBI:35728
name: lanthanoid coordination entity
synonym: "lanthanoid coordination entities" EXACT [ChEBI:]
synonym: "lanthanoid coordination entity" EXACT [ChEBI:]
synonym: "lanthanoid coordination compounds" EXACT [ChEBI:]
is_a: CHEBI:33775

[Term]
id: CHEBI:35730
name: gadolinium coordination entity
synonym: "gadolinium coordination compounds" EXACT [ChEBI:]
synonym: "gadolinium coordination entity" EXACT [ChEBI:]
synonym: "gadolinium coordination entities" EXACT [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" EXACT [ChemIDplus:]
synonym: "GD-HP-DO 3A" EXACT [ChemIDplus:]
synonym: "Gd-HPDO3A" EXACT [ChEBI:]
synonym: "gadoteridol" RELATED INN [KEGG DRUG:]
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" EXACT [IUPAC:]
synonym: "gadoteridolum" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC17H29N4O7.Gd/q-3;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=DPNNNPAKRZOSMO-IBOKPTKACE" EXACT InChIKey [ChEBI:]
xref: Patent:US4885363 "Patent"
xref: DrugBank:DB00597 "DrugBank"
xref: Patent:EP292689 "Patent"
xref: Gmelin:897397 "Gmelin Registry Number"
xref: KEGG DRUG:D01137 "KEGG DRUG"
xref: ChemIDplus:120066-54-8 "CAS Registry Number"
is_a: CHEBI:35730
relationship: has_role CHEBI:37335

[Term]
id: CHEBI:31644
name: gadoversetamide
synonym: "[Gd+3].COCCNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NCCOC)CC([O-])=O)CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC20H34N5O10.Gd/h21-22H;/q-3;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HBEAOBRDTOXWRZ-QHSCDVHFCJ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35730
relationship: has_role CHEBI:37335

[Term]
id: CHEBI:31797
name: gadopentetate dimeglumine
def: "A gadolinium coordination entity that has formula C28H54GdN5O20." []
synonym: "dimeglumine-gadolinium-dtpa" EXACT [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" EXACT [ChemIDplus:]
synonym: "diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate" EXACT [ChemIDplus:]
synonym: "Magnevist" EXACT [ChemIDplus:]
synonym: "gadopentetate dimeglumine" EXACT [KEGG DRUG:]
synonym: "gadopentetic acid dimeglumine salt" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20N3O10.2C7H17NO5.Gd/h20,24H;;;/q-3;;;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LGMLJQFQKXPRGA-AXHVCXCFDS" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:86050-77-3 "CAS Registry Number"
xref: Gmelin:1500338 "Gmelin Registry Number"
xref: KEGG DRUG:D01707 "KEGG DRUG"
is_a: CHEBI:35730
relationship: has_part CHEBI:35778
relationship: has_role CHEBI:37335

[Term]
id: CHEBI:35778
name: gadopentetate
def: "A gadolinium coordination entity that has formula C14H20GdN3O10." []
synonym: "Gd(H2dtpa)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC14H20N3O10.Gd/h20,24H;/q-3;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZOOGPBRAOKZFK-XYRIXZMLCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:1967848 "Gmelin Registry Number"
xref: Gmelin:2162158 "Gmelin Registry Number"
is_a: CHEBI:35730
relationship: has_role CHEBI:37335

[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]" EXACT [MolBase:]
synonym: "GdCl3" EXACT [IUPAC:]
synonym: "gadolinium(III) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "gadolinium chloride" EXACT [NIST Chemistry WebBook:]
synonym: "gadolinium trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl3Gd" RELATED FORMULA [ChEBI:]
synonym: "Cl[Gd](Cl)Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClH.Gd/h3*1H;/q;;;+3/p-3/f3Cl.Gd/h3*1h;/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=MEANOSLIBWSCIT-FXELBCHACU" EXACT InChIKey [ChEBI:]
xref: MolBase:1286 "MolBase"
xref: Gmelin:2240 "Gmelin Registry Number"
xref: ChemIDplus:10138-52-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:10138-52-0 "CAS Registry Number"
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]" EXACT [IUPAC:]
synonym: "[Gd(OClO3)3]" EXACT [MolBase:]
synonym: "gadolinium(III) perchlorate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd(ClO4)3" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3ClHO4.Gd/c3*2-1(3,4)5;/h3*(H,2,3,4,5);/q;;;+3/p-3/f3ClO4.Gd/q3*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYBHAIGYQVICOT-WVGHOIBZCM" EXACT InChIKey [ChEBI:]
xref: MolBase:1287 "MolBase"
xref: Gmelin:12731 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oate" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC16H26N5O8.Gd/h17-18H;/q-3;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZHFFEYYPYZMNU-CJACVBLVCI" EXACT InChIKey [ChEBI:]
xref: DrugBank:DB00225 "DrugBank"
xref: ChemIDplus:131410-48-5 "CAS Registry Number"
is_a: CHEBI:35730
relationship: has_role CHEBI:37335

[Term]
id: CHEBI:37262
name: cerium coordination entity
synonym: "cerium coordination entities" EXACT [ChEBI:]
synonym: "cerium coordination compounds" EXACT [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" EXACT [ChemIDplus:]
synonym: "cerium trichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CeCl3]" EXACT [ChEBI:]
synonym: "cerous(III) chloride" EXACT [ChemIDplus:]
synonym: "CeCl3" EXACT [IUPAC:]
synonym: "cerium chloride" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ce.3ClH/h;3*1H/q+3;;;/p-3/fCe.3Cl/h;3*1h/qm;3*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYLVYHXQOHJDJL-ZAXHZHHZCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7790-86-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:7790-86-5 "CAS Registry Number"
xref: Gmelin:1828 "Gmelin Registry Number"
xref: ChemIDplus:11098-86-5 "CAS Registry Number"
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-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ce.6NO3/c;6*2-1(3)4/q+4;6*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MXUQWOBUXGXBDB-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:356348 "Gmelin Registry Number"
xref: MolBase:729 "MolBase"
is_a: CHEBI:37262

[Term]
id: CHEBI:37268
name: europium coordination entity
synonym: "europium coordination entities" EXACT [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" EXACT SMILES [ChEBI:]
is_a: CHEBI:37268
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:35729
name: gadolinium molecular entity
synonym: "gadolinium compounds" EXACT [ChEBI:]
synonym: "gadolinium molecular entity" EXACT [ChEBI:]
synonym: "gadolinium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33775
relationship: has_part CHEBI:33375
is_a: CHEBI:33677

[Term]
id: CHEBI:37285
name: elemental gadolinium
is_a: CHEBI:35729

[Term]
id: CHEBI:37261
name: cerium molecular entity
synonym: "cerium molecular entities" EXACT [ChEBI:]
synonym: "cerium compounds" EXACT [ChEBI:]
synonym: "cerium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33775
relationship: has_part CHEBI:33369
is_a: CHEBI:33677

[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" EXACT [ChEBI:]
is_a: CHEBI:33775
relationship: has_part CHEBI:32999
is_a: CHEBI:33677

[Term]
id: CHEBI:37267
name: elemental europium
is_a: CHEBI:37266

[Term]
id: CHEBI:37279
name: praseodymium molecular entity
is_a: CHEBI:33775
relationship: has_part CHEBI:49828
is_a: CHEBI:33677

[Term]
id: CHEBI:37280
name: neodymium molecular entity
is_a: CHEBI:33775
relationship: has_part CHEBI:33372
is_a: CHEBI:33677

[Term]
id: CHEBI:37281
name: promethium molecular entity
is_a: CHEBI:33775
relationship: has_part CHEBI:33373
is_a: CHEBI:33677

[Term]
id: CHEBI:37282
name: samarium molecular entity
is_a: CHEBI:33775
relationship: has_part CHEBI:33374
is_a: CHEBI:33677

[Term]
id: CHEBI:37284
name: terbium molecular entity
synonym: "terbium molecular entities" EXACT [ChEBI:]
synonym: "terbium compounds" EXACT [ChEBI:]
synonym: "terbium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33775
relationship: has_part CHEBI:33376
is_a: CHEBI:33677

[Term]
id: CHEBI:37295
name: dysprosium molecular entity
is_a: CHEBI:33775
relationship: has_part CHEBI:33377
is_a: CHEBI:33677

[Term]
id: CHEBI:37297
name: holmium molecular entity
synonym: "holmium molecular entities" EXACT [ChEBI:]
synonym: "holmium molecular entity" EXACT [ChEBI:]
synonym: "holmium compounds" EXACT [ChEBI:]
is_a: CHEBI:33775
relationship: has_part CHEBI:49648
is_a: CHEBI:33677

[Term]
id: CHEBI:37298
name: erbium molecular entity
is_a: CHEBI:33775
relationship: has_part CHEBI:33379
is_a: CHEBI:33677

[Term]
id: CHEBI:37299
name: thulium molecular entity
is_a: CHEBI:33775
relationship: has_part CHEBI:33380
is_a: CHEBI:33677

[Term]
id: CHEBI:37300
name: ytterbium molecular entity
synonym: "ytterbium molecular entity" EXACT [ChEBI:]
synonym: "ytterbium compounds" EXACT [ChEBI:]
synonym: "ytterbium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33775
relationship: has_part CHEBI:33381
is_a: CHEBI:33677

[Term]
id: CHEBI:37301
name: lutetium molecular entity
synonym: "lutetium compounds" EXACT [ChEBI:]
synonym: "lutetium molecular entity" EXACT [ChEBI:]
synonym: "lutetium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33775
relationship: has_part CHEBI:33382
is_a: CHEBI:33676

[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" EXACT [ChEBI:]
synonym: "f-block compounds" EXACT [ChEBI:]
is_a: CHEBI:33497
relationship: has_part CHEBI:33562

[Term]
id: CHEBI:33861
name: transition element coordination entity
synonym: "transition element coordination entities" EXACT [ChEBI:]
synonym: "transition metal coordination entities" EXACT [ChEBI:]
synonym: "transition metal coordination compounds" EXACT [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" EXACT [IUPAC:]
synonym: "Metallocen" EXACT [ChEBI:]
synonym: "metalocenos" EXACT [IUPAC:]
synonym: "metallocenes" RELATED [ChEBI:]
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" EXACT [ChEBI:]
synonym: "transition metal oxoacids" EXACT [ChEBI:]
synonym: "transition metal oxoacid" EXACT [ChEBI:]
is_a: CHEBI:33861

[Term]
id: CHEBI:53393
name: heteropolyacid
def: "A compound composed of hydrogen and oxygen with certain metals (W, Mo, V) and non-metals (Si, P, As)." []
synonym: "HPAs" EXACT [SUBMITTER:]
synonym: "heteropolyacids" EXACT [SUBMITTER:]
synonym: "heteropoly acids" EXACT [SUBMITTER:]
synonym: "heteropoly acid" EXACT [SUBMITTER:]
synonym: "HPA" EXACT [SUBMITTER:]
is_a: CHEBI:33839
is_a: CHEBI:33861

[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" EXACT [ChEBI:]
synonym: "s-block molecular entity" EXACT [ChEBI:]
synonym: "s-block compounds" EXACT [ChEBI:]
is_a: CHEBI:23367
relationship: has_part CHEBI:33559

[Term]
id: CHEBI:33608
name: hydrogen molecular entity
synonym: "hydrogen molecular entities" EXACT [ChEBI:]
synonym: "hydrogen compounds" EXACT [ChEBI:]
relationship: has_part CHEBI:49637
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" EXACT [ChEBI:]
synonym: "hydracid" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33608
relationship: has_role CHEBI:39141

[Term]
id: CHEBI:18407
name: hydrogen cyanide
alt_id: CHEBI:408021
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: "formonitrile" EXACT [IUPAC:]
synonym: "[CHN]" EXACT [IUPAC:]
synonym: "Blausaeure" EXACT [ChEBI:]
synonym: "hydrocyanic acid" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen(nitridocarbonate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cyanwasserstoff" EXACT [NIST Chemistry WebBook:]
synonym: "hydrogen cyanide" EXACT [IUPAC:]
synonym: "hydrogen cyanide" EXACT [UniProt:]
synonym: "HCN" EXACT [KEGG COMPOUND:]
synonym: "Hydrogen cyanide" EXACT [KEGG COMPOUND:]
synonym: "CHN" RELATED FORMULA [KEGG COMPOUND:]
synonym: "C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHN/c1-2/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LELOWRISYMNNSU-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:74-90-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:74-90-8 "CAS Registry Number"
xref: KEGG COMPOUND:C01326 "KEGG COMPOUND"
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:17514
relationship: is_tautomer_of CHEBI:36856

[Term]
id: CHEBI:48819
name: cyano group
alt_id: CHEBI:48818
alt_id: CHEBI:36824
synonym: "carbonitrile group" EXACT [ChEBI:]
synonym: "cyano" EXACT IUPAC_NAME [IUPAC:]
synonym: "-CN" EXACT [IUPAC:]
synonym: "-C#N" EXACT [IUPAC:]
synonym: "NC-" EXACT [IUPAC:]
synonym: "CYANIDE GROUP" EXACT [MSDchem:]
synonym: "cyanido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CN" RELATED FORMULA [ChEBI:]
xref: MSDchem:CN "MSDchem"
is_a: CHEBI:36823
relationship: is_substituent_group_from CHEBI:18407

[Term]
id: CHEBI:29778
name: selenocyanic acid
def: "A hydracid that has formula CHNSe." []
synonym: "HSeCN" EXACT [IUPAC:]
synonym: "Selenzyansaeure" EXACT [ChEBI:]
synonym: "Selencyansaeure" EXACT [ChEBI:]
synonym: "[CN(SeH)]" EXACT [IUPAC:]
synonym: "nitridoselanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "selenocyanic acid" EXACT [IUPAC:]
synonym: "CHNSe" RELATED FORMULA [ChEBI:]
synonym: "[SeH]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNSe/c2-1-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CRDYSYOERSZTHZ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13103-11-2 "CAS Registry Number"
xref: Gmelin:164035 "Gmelin Registry Number"
xref: Beilstein:1732481 "Beilstein Registry Number"
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:29779
relationship: is_conjugate_acid_of CHEBI:29445

[Term]
id: CHEBI:29443
name: selenocyanato group
synonym: "NCSe-" EXACT [IUPAC:]
synonym: "selenocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "-SeCN" EXACT [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
relationship: is_substituent_group_from CHEBI:29778
is_a: CHEBI:24433

[Term]
id: CHEBI:29200
name: thiocyanic acid
alt_id: CHEBI:9550
alt_id: CHEBI:26956
alt_id: CHEBI:231737
def: "A hydracid that has formula CHNS." []
synonym: "N#C-SH" EXACT [ChEBI:]
synonym: "HSCN" EXACT [IUPAC:]
synonym: "[CN(SH)]" EXACT [IUPAC:]
synonym: "HS-C#N" EXACT [ChEBI:]
synonym: "nitridosulfanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "thiocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(N)(SH)]" EXACT [IUPAC:]
synonym: "Thiocyanic acid" EXACT [KEGG COMPOUND:]
synonym: "CHNS" RELATED FORMULA [KEGG COMPOUND:]
synonym: "SC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNS/c2-1-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:463-56-9 "CAS Registry Number"
xref: Gmelin:25178 "Gmelin Registry Number"
xref: KEGG COMPOUND:463-56-9 "CAS Registry Number"
xref: KEGG COMPOUND:C01755 "KEGG COMPOUND"
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:24928
relationship: is_conjugate_acid_of CHEBI:18022

[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: "methenamide" EXACT [ChEBI:]
synonym: "carbimide" EXACT [ChEBI:]
synonym: "isocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "isocyansaeure" EXACT [ChEBI:]
synonym: "ICA" EXACT [ChEBI:]
synonym: "oxidoazanediidocarbon" EXACT [IUPAC:]
synonym: "[C(NH)O]" EXACT [IUPAC:]
synonym: "HN=C=O" EXACT [NIST Chemistry WebBook:]
synonym: "isozyansaeure" EXACT [ChEBI:]
synonym: "hydrogen isocyanate" EXACT [NIST Chemistry WebBook:]
synonym: "HNCO" EXACT [IUPAC:]
synonym: "CHNO" RELATED FORMULA [ChEBI:]
synonym: "N=C=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNO/c2-1-3/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OWIKHYCFFJSOEH-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: Gmelin:840 "Gmelin Registry Number"
xref: ChemIDplus:75-13-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:75-13-8 "CAS Registry Number"
xref: CiteXplore:19494520 "PubMed citation"
xref: CiteXplore:977566 "PubMed citation"
xref: Beilstein:1616281 "Beilstein Registry Number"
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:28024
relationship: is_conjugate_acid_of CHEBI:29195

[Term]
id: CHEBI:29810
name: isocyanato group
synonym: "-NCO" EXACT [IUPAC:]
synonym: "isocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "OCN-" EXACT [IUPAC:]
synonym: "isocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNO" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823
relationship: is_substituent_group_from CHEBI:29202

[Term]
id: CHEBI:24928
name: isothiocyanic acid
def: "A hydracid that has formula CHNS." []
synonym: "Isothiocyansaeure" EXACT [ChEBI:]
synonym: "isothiocyanic acid" EXACT [IUPAC:]
synonym: "HNCS" EXACT [IUPAC:]
synonym: "[C(NH)S]" EXACT [IUPAC:]
synonym: "imidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "azanediidosulfidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isothiozyansaeure" EXACT [ChEBI:]
synonym: "CHNS" RELATED FORMULA [ChEBI:]
synonym: "N=C=S" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNS/c2-1-3/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GRHBQAYDJPGGLF-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:3129-90-6 "CAS Registry Number"
xref: Gmelin:130289 "Gmelin Registry Number"
xref: Beilstein:1900391 "Beilstein Registry Number"
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:29200
relationship: is_conjugate_acid_of CHEBI:18022

[Term]
id: CHEBI:29441
name: isothiocyanato group
synonym: "SCN-" EXACT [IUPAC:]
synonym: "-NCS" EXACT [IUPAC:]
synonym: "isothiocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "isothiocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNS" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823
relationship: is_substituent_group_from CHEBI:24928

[Term]
id: CHEBI:29779
name: isoselenocyanic acid
def: "A hydracid that has formula CHNSe." []
synonym: "isoselenocyanic acid" EXACT [IUPAC:]
synonym: "HNCSe" EXACT [IUPAC:]
synonym: "azanediidoselenidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[C(NH)Se]" EXACT [IUPAC:]
synonym: "CHNSe" RELATED FORMULA [ChEBI:]
synonym: "N=C=[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNSe/c2-1-3/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BITXABIVVURDNX-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Beilstein:1900392 "Beilstein Registry Number"
xref: Gmelin:239608 "Gmelin Registry Number"
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:29778
relationship: is_conjugate_acid_of CHEBI:29445

[Term]
id: CHEBI:29444
name: isoselenocyanato group
synonym: "-NCSe" EXACT [IUPAC:]
synonym: "SeCN-" EXACT [IUPAC:]
synonym: "isoselenocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "isoselenocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "CNSe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823
relationship: is_substituent_group_from CHEBI:29779

[Term]
id: CHEBI:36833
name: tellurocyanic acid
def: "A hydracid that has formula CHNTe." []
synonym: "nitridotellanidocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CN(TeH)]" EXACT [IUPAC:]
synonym: "HTeCN" EXACT [IUPAC:]
synonym: "tellurocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNTe" RELATED FORMULA [ChEBI:]
synonym: "[TeH]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNTe/c2-1-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FSSLLCCLSQEQDK-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Beilstein:1732482 "Beilstein Registry Number"
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:36837
relationship: is_tautomer_of CHEBI:36839

[Term]
id: CHEBI:36839
name: isotellurocyanic acid
def: "A hydracid that has formula CHNTe." []
synonym: "[C(NH)Te]" EXACT [IUPAC:]
synonym: "azanediidotelluridocarbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "HNCTe" EXACT [IUPAC:]
synonym: "isotellurocyanic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNTe" RELATED FORMULA [ChEBI:]
synonym: "N=C=[Te]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNTe/c2-1-3/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HTNSSPRNWCKXFQ-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:36833
relationship: is_conjugate_acid_of CHEBI:36837

[Term]
id: CHEBI:36827
name: isotellurocyanato group
synonym: "TeCN-" EXACT [IUPAC:]
synonym: "isotellurocyanatido" EXACT IUPAC_NAME [IUPAC:]
synonym: "isotellurocyanato" EXACT IUPAC_NAME [IUPAC:]
synonym: "-NCTe" EXACT [IUPAC:]
synonym: "CNTe" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823
relationship: is_substituent_group_from CHEBI:36839

[Term]
id: CHEBI:36856
name: hydrogen isocyanide
def: "A hydracid that has formula CHN." []
synonym: "HNC" EXACT [NIST Chemistry WebBook:]
synonym: "nitriliomethanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydroisocyanic acid" EXACT [ChEBI:]
synonym: "hydrogen isocyanide" EXACT [NIST Chemistry WebBook:]
synonym: "HN(+)#C(-)" EXACT [IUPAC:]
synonym: "CNH" RELATED [ChEBI:]
synonym: "CHN" RELATED FORMULA [ChEBI:]
synonym: "[C-]#[NH+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHN/c1-2/h2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QIUBLANJVAOHHY-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:6914-07-4 "CAS Registry Number"
xref: Gmelin:113 "Gmelin Registry Number"
xref: Beilstein:2069401 "Beilstein Registry Number"
is_a: CHEBI:33405
relationship: is_tautomer_of CHEBI:18407
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" EXACT [IUPAC:]
synonym: "CN-" RELATED [IUPAC:]
synonym: "CN" RELATED FORMULA [ChEBI:]
is_a: CHEBI:36823
relationship: is_substituent_group_from CHEBI:36856

[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" EXACT [ChemIDplus:]
synonym: "Hydrogenfluorid" EXACT [ChEBI:]
synonym: "Fluorwasserstoff" EXACT [ChEBI:]
synonym: "hydrogen fluoride" EXACT IUPAC_NAME [IUPAC:]
synonym: "fluorure d'hydrogene" EXACT [ChEBI:]
synonym: "fluorane" EXACT IUPAC_NAME [IUPAC:]
synonym: "[HF]" EXACT [IUPAC:]
synonym: "fluoridohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "HF" EXACT [IUPAC:]
synonym: "FH" RELATED FORMULA [ChEBI:]
synonym: "F[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FH/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KRHYYFGTRYWZRS-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:166 "Gmelin Registry Number"
xref: ChemIDplus:7664-39-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:7664-39-3 "CAS Registry Number"
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 [MSDchem:]
synonym: "fluoro" EXACT IUPAC_NAME [IUPAC:]
synonym: "-F" EXACT [IUPAC:]
synonym: "F" RELATED FORMULA [ChEBI:]
xref: MSDchem:FLO "MSDchem"
is_a: CHEBI:47854
relationship: is_substituent_group_from CHEBI:29228

[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" EXACT [ChEBI:]
synonym: "Bromwasserstoff" EXACT [NIST Chemistry WebBook:]
synonym: "[HBr]" EXACT [IUPAC:]
synonym: "bromidohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrogenbromid" EXACT [ChEBI:]
synonym: "hydrogen bromide" EXACT [NIST Chemistry WebBook:]
synonym: "bromane" EXACT IUPAC_NAME [IUPAC:]
synonym: "hydrogen bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hydrobromic acid" EXACT [KEGG COMPOUND:]
synonym: "HBr" EXACT [KEGG COMPOUND:]
synonym: "BrH" RELATED FORMULA [ChemIDplus:]
synonym: "HBr" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Br[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrH/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CPELXLSAUQHCOX-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:620 "Gmelin Registry Number"
xref: ChemIDplus:10035-10-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:10035-10-6 "CAS Registry Number"
xref: KEGG COMPOUND:C13645 "KEGG COMPOUND"
xref: KEGG COMPOUND:10035-10-6 "CAS Registry Number"
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 GROUP" EXACT [MSDchem:]
synonym: "bromo" EXACT IUPAC_NAME [IUPAC:]
synonym: "-Br" EXACT [IUPAC:]
synonym: "bromo group" EXACT [UniProt:]
synonym: "Br" RELATED FORMULA [ChEBI:]
xref: MSDchem:BRO "MSDchem"
is_a: CHEBI:47854
relationship: is_substituent_group_from CHEBI:47266

[Term]
id: CHEBI:43451
name: hydrogen iodide
alt_id: CHEBI:5591
def: "A diatomic molecule containing covalently bonded hydrogen and iodine atoms." []
synonym: "Iodwasserstoff" EXACT [ChEBI:]
synonym: "Hydrogeniodid" EXACT [ChEBI:]
synonym: "iodure d'hydrogene" EXACT [ChEBI:]
synonym: "Wasserstoffiodid" EXACT [ChEBI:]
synonym: "Jodwasserstoff" EXACT [ChEBI:]
synonym: "[HI]" EXACT [IUPAC:]
synonym: "hydroiodic acid" EXACT [ChemIDplus:]
synonym: "HI" EXACT [KEGG COMPOUND:]
synonym: "iodidohydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "HI" EXACT [IUPAC:]
synonym: "hydriodic acid" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/HI/h1H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMBWDFGMSWQBCA-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:814 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10034-85-2 "CAS Registry Number"
xref: ChemIDplus:10034-85-2 "CAS Registry Number"
xref: KEGG COMPOUND:C05590 "KEGG COMPOUND"
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 [MSDchem:]
synonym: "iodo" EXACT IUPAC_NAME [IUPAC:]
synonym: "-I" EXACT [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
xref: MSDchem:IDO "MSDchem"
is_a: CHEBI:47854
relationship: is_substituent_group_from CHEBI:43451

[Term]
id: CHEBI:29427
name: isothiofulminic acid
def: "A hydracid that has formula CHNS." []
synonym: "(mercaptonitrilio)methanide" EXACT [ChEBI:]
synonym: "[NC(SH)]" EXACT [IUPAC:]
synonym: "lambda(2)-methylidenethiohydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbidosulfanidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "(sulfanylnitrilio)methanide" EXACT [ChEBI:]
synonym: "HSNC" EXACT [IUPAC:]
synonym: "CHNS" RELATED FORMULA [ChEBI:]
synonym: "S[N+]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNS/c1-2-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SKSZCWXNZIXXAY-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: Beilstein:4125050 "Beilstein Registry Number"
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29447
relationship: is_tautomer_of CHEBI:29428

[Term]
id: CHEBI:29776
name: carbidoselanidonitrogen
def: "A hydracid that has formula CHNSe." []
synonym: "HSeNC" EXACT [IUPAC:]
synonym: "[NC(SeH)]" EXACT [IUPAC:]
synonym: "carbidoselanidonitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "lambda(2)-methylideneselenohydroxylamine" EXACT IUPAC_NAME [IUPAC:]
synonym: "CHNSe" RELATED FORMULA [ChEBI:]
synonym: "[SeH][N+]#[C-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/CHNSe/c1-2-3/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQFPAPVGYYWOMX-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33405
relationship: is_conjugate_acid_of CHEBI:29446
relationship: is_tautomer_of CHEBI:29777

[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" EXACT [ChEBI:]
is_a: CHEBI:33692

[Term]
id: CHEBI:37176
name: mononuclear parent hydride
synonym: "mononuclear hydrides" EXACT [IUPAC:]
synonym: "mononuclear hydride" EXACT [ChEBI:]
synonym: "mononuclear parent hydrides" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33692

[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" EXACT [ChEBI:]
synonym: "H3I" RELATED FORMULA [ChEBI:]
synonym: "[H]I([H])[H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H3I/h1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPMSZXWCZKCHLQ-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:37176

[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" EXACT [ChEBI:]
synonym: "d-block molecular entity" EXACT [ChEBI:]
synonym: "d-block molecular entities" EXACT [ChEBI:]
is_a: CHEBI:23367
relationship: has_part CHEBI:33561

[Term]
id: CHEBI:33673
name: zinc group molecular entity
synonym: "zinc group molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33676
relationship: has_part CHEBI:33340

[Term]
id: CHEBI:27364
name: zinc molecular entity
synonym: "zinc molecular entities" EXACT [ChEBI:]
synonym: "zinc compounds" EXACT [ChEBI:]
is_a: CHEBI:33673
relationship: has_part CHEBI:27363

[Term]
id: CHEBI:36566
name: zinc coordination entity
synonym: "zinc coordination entities" EXACT [ChEBI:]
synonym: "zinc coordination compounds" EXACT [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" EXACT [ChEBI:]
synonym: "bis(2-pyridylthio)zinc 1,1'-dioxide" EXACT [ChemIDplus:]
synonym: "bis(2-pyridinethiol-1-oxide)zinc" EXACT [ChemIDplus:]
synonym: "bis(1-hydroxy-2(1H)-pyridinethionato)zinc" EXACT [ChemIDplus:]
synonym: "zinc pyridinethione" EXACT [ChemIDplus:]
synonym: "bis[pyridine-2-thiolato-kappaS 1(oxide-kappaO)]zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pyrithion-Zink" EXACT [ChEBI:]
synonym: "Pyrithione zinc" EXACT [KEGG COMPOUND:]
synonym: "Zinc pyrithione" EXACT [KEGG COMPOUND:]
synonym: "C10H8N2O2S2Zn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "S1C2=CC=CC=N2=[O][Zn]11SC2=CC=CC=N2=[O]1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2/f2C5H4NOS.Zn/h2*8h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=OTPSWLRZXRHDNX-CKIPPWNTCA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13463-41-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13427 "KEGG COMPOUND"
xref: Gmelin:470197 "Gmelin Registry Number"
xref: KEGG COMPOUND:13463-41-7 "CAS Registry Number"
xref: KEGG DRUG:D01938 "KEGG DRUG"
is_a: CHEBI:36566

[Term]
id: CHEBI:49558
name: diaminozinc
synonym: "zinc diazanide" RELATED [MSDchem:]
synonym: "diaminozinc" EXACT [MSDchem:]
synonym: "zinc diazanide" EXACT IUPAC_NAME [IUPAC:]
xref: MSDchem:DAZ "MSDchem"
xref: Gmelin:163961 "Gmelin Registry Number"
is_a: CHEBI:36566

[Term]
id: CHEBI:52498
name: zineb
synonym: "(C4H4N2S4Zn)n" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:12122-67-7 "CAS Registry Number"
xref: Beilstein:4165797 "Beilstein Registry Number"
xref: KEGG COMPOUND:C15232 "KEGG COMPOUND"
xref: ChemIDplus:12122-67-7 "CAS Registry Number"
is_a: CHEBI:33839
relationship: has_role CHEBI:24127
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" EXACT [NIST Chemistry WebBook:]
synonym: "dizinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "dizinc(Zn--Zn)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Zn2" EXACT [IUPAC:]
synonym: "Zn2" RELATED FORMULA [ChEBI:]
synonym: "[Zn]=[Zn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Zn" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNDQILQPPKQROV-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:12597-63-6 "CAS Registry Number"
xref: Gmelin:606 "Gmelin Registry Number"
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)" EXACT [ChEBI:]
synonym: "Znn" EXACT [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Zn" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYAS" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-66-6 "CAS Registry Number"
xref: ChemIDplus:7440-66-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(67)30Zn" EXACT [IUPAC:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[67Zn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Zn/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HCHKCACWOHOZIP-NJFSPNSNEG" EXACT 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" EXACT [ChEBI:]
synonym: "oxyde de zinc" EXACT [ChEBI:]
synonym: "Zinkoxid" EXACT [ChEBI:]
synonym: "ZnO" EXACT [IUPAC:]
synonym: "zinc oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "OZn" RELATED FORMULA [ChEBI:]
synonym: "O=[Zn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O.Zn" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLOMVQKBTHCTTD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01170 "KEGG DRUG"
xref: Gmelin:13738 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1314-13-2 "CAS Registry Number"
xref: ChemIDplus:1314-13-2 "CAS Registry Number"
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50805
is_a: CHEBI:36560

[Term]
id: CHEBI:22978
name: cadmium molecular entity
synonym: "cadmium compounds" EXACT [ChEBI:]
synonym: "cadmium molecular entities" EXACT [ChEBI:]
is_a: CHEBI:33673
relationship: has_part CHEBI:22977

[Term]
id: CHEBI:36565
name: cadmium coordination entity
synonym: "cadmium coordination entities" EXACT [ChEBI:]
synonym: "cadmium coordination compounds" EXACT [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-)" EXACT [IUPAC:]
synonym: "[Cd(OH)4](2-)" EXACT [MolBase:]
synonym: "tetrahydroxidocadmiate(2-)" EXACT IUPAC_NAME [IUPAC:]
synonym: "CdH4O4" RELATED FORMULA [ChEBI:]
synonym: "O[Cd--](O)(O)O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd.4H2O/h;4*1H2/q+2;;;;/p-4/fCd.4HO/h;4*1h/qm;4*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PLIFGSXXRIUNGJ-DTFVDXAXCA" EXACT InChIKey [ChEBI:]
xref: Gmelin:323665 "Gmelin Registry Number"
xref: MolBase:142 "MolBase"
is_a: CHEBI:36565

[Term]
id: CHEBI:35456
name: cadmium dichloride
def: "A cadmium coordination entity that has formula CdCl2." []
synonym: "cadmium dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "[CdCl2]" EXACT [MolBase:]
synonym: "cadmium(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Dichlorocadmium" EXACT [ChemIDplus:]
synonym: "cadmium(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium chloride" EXACT [ChemIDplus:]
synonym: "CdCl2" EXACT [IUPAC:]
synonym: "Caddy" EXACT [ChemIDplus:]
synonym: "Kadmiumchlorid" EXACT [NIST Chemistry WebBook:]
synonym: "CdCl2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Cd]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd.2ClH/h;2*1H/q+2;;/p-2/fCd.2Cl/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YKYOUMDCQGMQQO-YJWIUFBSCR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10108-64-2 "CAS Registry Number"
xref: MolBase:1667 "MolBase"
xref: NIST Chemistry WebBook:10108-64-2 "CAS Registry Number"
xref: Gmelin:912918 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "cadmium monosulfate" EXACT [ChemIDplus:]
synonym: "Kadmiumsulfat" EXACT [ChEBI:]
synonym: "cadmium sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "CdSO4" EXACT [IUPAC:]
synonym: "sulfate de cadmium" EXACT [ChEBI:]
synonym: "cadmium(2+) sulfate" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cadmiumsulfat" EXACT [ChEBI:]
synonym: "sulfato de cadmio" EXACT [ChEBI:]
synonym: "CdO4S" RELATED FORMULA [ChEBI:]
synonym: "[Cd++].[O-]S([O-])(=O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2/fCd.O4S/qm;-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCUOBSQYDGUHHT-ICYYQYRACL" EXACT InChIKey [ChEBI:]
xref: Gmelin:8295 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10124-36-4 "CAS Registry Number"
xref: ChemIDplus:10124-36-4 "CAS Registry Number"
is_a: CHEBI:50293

[Term]
id: CHEBI:50833
name: cadmium sulfide
def: "A cadmium molecular entity that has formula CdS." []
synonym: "Cadmiumsulfid" EXACT [ChEBI:]
synonym: "Kadmiumsulfid" EXACT [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" EXACT [ChEBI:]
synonym: "CdS" RELATED FORMULA [ChEBI:]
synonym: "S=[Cd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd.S" EXACT InChI [ChEBI:]
synonym: "InChIKey=CJOBVZJTOIVNNF-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: Gmelin:13655 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:1306-23-6 "CAS Registry Number"
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 selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium(II) selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "cadmium(2+) selenide" EXACT IUPAC_NAME [IUPAC:]
synonym: "CdSe" RELATED FORMULA [ChEBI:]
synonym: "[Se]=[Cd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd.Se" EXACT InChI [ChEBI:]
synonym: "InChIKey=AQCDIIAORKRFCD-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:1306-24-7 "CAS Registry Number"
xref: Gmelin:13656 "Gmelin Registry Number"
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 molecular entities" EXACT [ChEBI:]
synonym: "mercury compounds" EXACT [ChEBI:]
is_a: CHEBI:33673
relationship: has_part CHEBI:25195

[Term]
id: CHEBI:35113
name: elemental mercury
is_a: CHEBI:25196

[Term]
id: CHEBI:16170
name: mercury(0)
alt_id: CHEBI:29319
alt_id: CHEBI:5713
alt_id: CHEBI:13369
def: "An elemental mercury that has formula Hg." []
synonym: "Hgn" EXACT [IUPAC:]
synonym: "metallic mercury" EXACT [NIST Chemistry WebBook:]
synonym: "mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury(0)" EXACT [IUPAC:]
synonym: "Hg(0)" EXACT [ChEBI:]
synonym: "Mercury" EXACT [KEGG COMPOUND:]
synonym: "Hg" RELATED [KEGG COMPOUND:]
synonym: "Hg" RELATED [UniProt:]
synonym: "Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Hg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Hg" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: UM-BBD:c0387 "UM-BBD compID"
xref: NIST Chemistry WebBook:7439-97-6 "CAS Registry Number"
xref: KEGG COMPOUND:C01319 "KEGG COMPOUND"
xref: KEGG COMPOUND:7439-97-6 "CAS Registry Number"
is_a: CHEBI:35113

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

[Term]
id: CHEBI:25198
name: dimercury(2+)
def: "A mercury cation that has formula Hg2." []
synonym: "dimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg2(2+)" EXACT [IUPAC:]
synonym: "mercurous ion" EXACT [ChEBI:]
synonym: "dimercury(I) cation" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg2" RELATED FORMULA [ChEBI:]
synonym: "[Hg+][Hg+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2Hg/q2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGARROUSYWXSED-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: Gmelin:49273 "Gmelin Registry Number"
is_a: CHEBI:25197

[Term]
id: CHEBI:50236
name: trimercury(2+)
def: "A mercury cation that has formula Hg3." []
synonym: "trimercury cation" EXACT [ChEBI:]
synonym: "trimercury(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg3(2+)" EXACT [IUPAC:]
synonym: "trimercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg3" RELATED FORMULA [ChEBI:]
synonym: "[Hg+][Hg][Hg+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3Hg/q;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=PDBOWILBZCIIPN-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:773693 "Gmelin Registry Number"
is_a: CHEBI:25197

[Term]
id: CHEBI:50237
name: tetramercury(2+)
def: "A mercury cation that has formula Hg4." []
synonym: "Hg4(2+)" EXACT [IUPAC:]
synonym: "tetramercury(2+) ion" EXACT IUPAC_NAME [IUPAC:]
synonym: "tetramercury cation" EXACT [ChEBI:]
synonym: "tetramercury(2+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hg4" RELATED FORMULA [ChEBI:]
synonym: "[Hg+][Hg][Hg][Hg+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4Hg/q;;2*+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VTXZHDVTZMYWTN-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: Gmelin:984612 "Gmelin Registry Number"
is_a: CHEBI:25197

[Term]
id: CHEBI:36561
name: mercury coordination entity
synonym: "mercury coordination entities" EXACT [ChEBI:]
synonym: "mercury coordination compounds" EXACT [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" EXACT [IUPAC:]
synonym: "mercuric bromide" EXACT [ChemIDplus:]
synonym: "mercury(II) bromide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury bromide" EXACT [NIST Chemistry WebBook:]
synonym: "DIBROMOMERCURY" EXACT [MSDchem:]
synonym: "Br2Hg" RELATED FORMULA [ChEBI:]
synonym: "Br[Hg]Br" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2BrH.Hg/h2*1H;/q;;+2/p-2/f2Br.Hg/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=NGYIMTKLQULBOO-LTEUROLZCJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7789-47-1 "CAS Registry Number"
xref: Gmelin:277818 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7789-47-1 "CAS Registry Number"
xref: MSDchem:HG2 "MSDchem"
is_a: CHEBI:36561

[Term]
id: CHEBI:31823
name: mercury dichloride
def: "A mercury coordination entity that has formula Cl2Hg." []
synonym: "Sulema" EXACT [NIST Chemistry WebBook:]
synonym: "sublimate" EXACT [ChemIDplus:]
synonym: "perchloride of mercury" EXACT [ChemIDplus:]
synonym: "mercury(II) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercuric bichloride" EXACT [ChemIDplus:]
synonym: "mercury bichloride" EXACT [NIST Chemistry WebBook:]
synonym: "ClHgCl" EXACT [ChEBI:]
synonym: "chlorure mercurique" EXACT [ChemIDplus:]
synonym: "Sublimat" EXACT [NIST Chemistry WebBook:]
synonym: "Mercuric chloride" EXACT [KEGG COMPOUND:]
synonym: "mercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "HgCl2" EXACT [IUPAC:]
synonym: "mercury perchloride" EXACT [NIST Chemistry WebBook:]
synonym: "corrosive mercury chloride" EXACT [ChemIDplus:]
synonym: "corrosive sublimate" EXACT [ChemIDplus:]
synonym: "mercury dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quecksilber(II)-chlorid" EXACT [ChEBI:]
synonym: "hydrargyrum bichloratum" EXACT [ChEBI:]
synonym: "bichlorure de mercure" EXACT [ChemIDplus:]
synonym: "dichlorure de mercure" EXACT [ChEBI:]
synonym: "dichloromercury" EXACT [ChemIDplus:]
synonym: "Cl2Hg" RELATED FORMULA [KEGG COMPOUND:]
synonym: "Cl[Hg]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.Hg/h2*1H;/q;;+2/p-2/f2Cl.Hg/h2*1h;/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LWJROJCJINYWOX-ZZJRNXLTCY" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7487-94-7 "CAS Registry Number"
xref: ChemIDplus:7487-94-7 "CAS Registry Number"
xref: Gmelin:100830 "Gmelin Registry Number"
xref: KEGG COMPOUND:C13377 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:7487-94-7 "CAS Registry Number"
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: "mercury(II) iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury(2+) iodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercuric iodide" EXACT [NIST Chemistry WebBook:]
synonym: "mercury diiodide" EXACT IUPAC_NAME [IUPAC:]
synonym: "diiodomercury" EXACT [MSDchem:]
synonym: "HgI2" EXACT [IUPAC:]
synonym: "MERCURY (II) IODIDE" EXACT [MSDchem:]
synonym: "HgI2" RELATED FORMULA [NIST Chemistry WebBook:]
synonym: "I[Hg]I" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hg.2HI/h;2*1H/q+2;;/p-2/fHg.2I/h;2*1h/qm;2*-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YFDLHELOZYVNJE-FXYTXJIPCC" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7774-29-0 "CAS Registry Number"
xref: ChemIDplus:7774-29-0 "CAS Registry Number"
xref: Gmelin:277788 "Gmelin Registry Number"
xref: MSDchem:HGI "MSDchem"
is_a: CHEBI:36561

[Term]
id: CHEBI:33050
name: dimercury dichloride
def: "A mercury coordination entity that has formula Cl2Hg2." []
synonym: "mercury(I) chloride" EXACT [NIST Chemistry WebBook:]
synonym: "mild mercury chloride" EXACT [NIST Chemistry WebBook:]
synonym: "Quecksilber(I)-chlorid" EXACT [ChEBI:]
synonym: "(dimercury) dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "dimercury(2+) chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClHgHgCl" EXACT [ChEBI:]
synonym: "Kalomel" EXACT [ChEBI:]
synonym: "chlorure mercureux" EXACT [ChemIDplus:]
synonym: "mercury subchloride" EXACT [NIST Chemistry WebBook:]
synonym: "dimercury dichloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "calomel" EXACT [ChemIDplus:]
synonym: "mercurous chloride" EXACT [NIST Chemistry WebBook:]
synonym: "Hg2Cl2" EXACT [IUPAC:]
synonym: "Cl2Hg2" RELATED FORMULA [ChEBI:]
synonym: "Cl[Hg][Hg]Cl" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2ClH.2Hg/h2*1H;;/q;;2*+1/p-2/f2Cl.2Hg/h2*1h;;/q2*-1;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOMNIUBKTOKEHS-FAKJIQQSCU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:10112-91-1 "CAS Registry Number"
xref: Gmelin:25976 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:10112-91-1 "CAS Registry Number"
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)" EXACT [ChemIDplus:]
synonym: "mercurous acetate" EXACT [ChemIDplus:]
synonym: "C4H6Hg2O4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg][Hg]OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H4O2.2Hg/c2*1-2(3)4;;/h2*1H3,(H,3,4);;/q;;2*+1/p-2/f2C2H3O2.2Hg/q2*-1;2m" EXACT InChI [ChEBI:]
synonym: "InChIKey=LTLCGIKWGSDBMN-MRVUTSGFCL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:631-60-7 "CAS Registry Number"
xref: ChemIDplus:631-60-7 "CAS Registry Number"
xref: Gmelin:218182 "Gmelin Registry Number"
xref: Gmelin:119956 "Gmelin Registry Number"
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" EXACT [MSDchem:]
synonym: "(acetyloxy)mercury(1+)" EXACT IUPAC_NAME [IUPAC:]
synonym: "C2H3HgO2" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H4O2.Hg/c1-2(3)4;/h1H3,(H,3,4);/q;+2/p-1/fC2H3O2.Hg/q-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=QWSOAYZXYZDDPB-VUYALDJCCM" EXACT InChIKey [ChEBI:]
xref: MSDchem:MAC "MSDchem"
xref: Gmelin:101066 "Gmelin Registry Number"
is_a: CHEBI:36561

[Term]
id: CHEBI:36573
name: mercury dicyanide
def: "A mercury coordination entity that has formula C2HgN2." []
synonym: "hydrargyrum cyanatum" EXACT [ChemIDplus:]
synonym: "mercury(II) cyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury cyanide" EXACT [NIST Chemistry WebBook:]
synonym: "mercury dicyanide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Quecksilber(II)-cyanid" EXACT [ChEBI:]
synonym: "Hg(CN)2" EXACT [IUPAC:]
synonym: "[Hg(CN)2]" EXACT [MolBase:]
synonym: "mercuric cyanide" EXACT [ChemIDplus:]
synonym: "dicyanomercury" EXACT [ChemIDplus:]
synonym: "mercurius cyanatus" EXACT [ChemIDplus:]
synonym: "cyanure de mercure" EXACT [ChemIDplus:]
synonym: "C2HgN2" RELATED FORMULA [ChEBI:]
synonym: "N#C[Hg]C#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2CN.Hg/c2*1-2;" EXACT InChI [ChEBI:]
synonym: "InChIKey=FQGYCXFLEQVDJQ-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:4652800 "Beilstein Registry Number"
xref: MolBase:127 "MolBase"
xref: Beilstein:3679510 "Beilstein Registry Number"
xref: ChemIDplus:592-04-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:592-04-1 "CAS Registry Number"
xref: Gmelin:2563 "Gmelin Registry Number"
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+)" EXACT [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]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hg.2H3N/h;2*1H3/q+2;;" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWMSFRRMDITVNA-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:217473 "Gmelin Registry Number"
xref: MolBase:147 "MolBase"
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-)" EXACT [MolBase:]
synonym: "C4HgN4S4" RELATED FORMULA [ChEBI:]
synonym: "N#CS[Hg--](SC#N)(SC#N)SC#N" EXACT SMILES [ChEBI:]
synonym: "InChI=1/4CHNS.Hg/c4*2-1-3;/h4*3H;/q;;;;+2/p-4/f4CNS.Hg/h4*3h;/q4*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=XSFOMMKLVUIBQB-PHGPSAGYCU" EXACT InChIKey [ChEBI:]
xref: MolBase:439 "MolBase"
xref: Gmelin:165557 "Gmelin Registry Number"
is_a: CHEBI:36561

[Term]
id: CHEBI:33211
name: mercury diacetate
def: "A mercury coordination entity that has formula C4H6HgO4." []
synonym: "diacetoxymercury" EXACT [ChemIDplus:]
synonym: "mercury(2+) acetate" EXACT [ChemIDplus:]
synonym: "mercury(II) acetate" EXACT [ChemIDplus:]
synonym: "mercury di(acetate)" EXACT [ChemIDplus:]
synonym: "bis(acetyloxy)mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercury diacetate" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercuric diacetate" EXACT [ChemIDplus:]
synonym: "mercuric acetate" EXACT [ChemIDplus:]
synonym: "C4H6HgO4" RELATED FORMULA [ChEBI:]
synonym: "CC(=O)O[Hg]OC(C)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2/f2C2H3O2.Hg/q2*-1;m" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRMYZIKAHFEUFJ-UXFOQSIRCH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1600-27-7 "CAS Registry Number"
xref: Beilstein:1099660 "Beilstein Registry Number"
is_a: CHEBI:36561

[Term]
id: CHEBI:36563
name: zinc group coordination entity
synonym: "zinc group coordination entities" EXACT [ChEBI:]
synonym: "zinc group coordination compounds" EXACT [ChEBI:]
is_a: CHEBI:33240
is_a: CHEBI:33673

[Term]
id: CHEBI:37233
name: ununbium molecular entity
synonym: "ununbium molecular entities" EXACT [ChEBI:]
synonym: "ununbium  compounds" EXACT [ChEBI:]
synonym: "ununbium molecular entity" EXACT [ChEBI:]
synonym: "copernicium molecular entity" EXACT [ChEBI:]
is_a: CHEBI:33673
relationship: has_part CHEBI:33517

[Term]
id: CHEBI:36357
name: polyatomic entity
def: "Any molecular entity consisting of more than one atom." []
synonym: "polyatomic entities" EXACT [ChEBI:]
is_a: CHEBI:23367
relationship: has_part CHEBI:24433

[Term]
id: CHEBI:25367
name: molecule
def: "An electrically neutral entity consisting of more than one atom." []
synonym: "molecula" EXACT [IUPAC:]
synonym: "neutral molecular compounds" EXACT [IUPAC:]
synonym: "molecule" EXACT [IUPAC:]
synonym: "Molekuel" EXACT [ChEBI:]
synonym: "molecules" EXACT [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" EXACT [IUPAC:]
synonym: "compuestos zwitterionicos" EXACT [IUPAC:]
synonym: "compose zwitterionique" EXACT [IUPAC:]
synonym: "zwitterion" EXACT IUPAC_NAME [IUPAC:]
synonym: "zwitterions" EXACT IUPAC_NAME [IUPAC:]
synonym: "zwitteriones" EXACT [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(-)" EXACT [ChEBI:]
synonym: "2-ammonio-3-mercaptopropanoate" EXACT [ChEBI:]
synonym: "cysteine zwitterion" EXACT [IUPAC:]
synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CS)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-JLSKMEETCT" EXACT InChIKey [ChEBI:]
xref: Gmelin:49992 "Gmelin Registry Number"
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15356
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-YIHAPABYDQ" EXACT InChIKey [ChEBI:]
xref: Gmelin:49993 "Gmelin Registry Number"
is_a: CHEBI:35237
relationship: is_enantiomer_of CHEBI:35236
relationship: is_tautomer_of CHEBI:17561
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" EXACT [ChEBI:]
synonym: "D-cysteine zwitterion" EXACT [IUPAC:]
synonym: "C3H7NO2S" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@H](CS)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUJNEKJLAYXESH-DUOZNTKNDU" EXACT InChIKey [ChEBI:]
xref: Gmelin:2352354 "Gmelin Registry Number"
is_a: CHEBI:35237
relationship: is_enantiomer_of CHEBI:35235
relationship: is_tautomer_of CHEBI:16375
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-JLSKMEETCW" EXACT InChIKey [ChEBI:]
xref: Gmelin:2060272 "Gmelin Registry Number"
xref: Beilstein:3935647 "Beilstein Registry Number"
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:17822

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-YIHAPABYDT" EXACT InChIKey [ChEBI:]
relationship: is_tautomer_of CHEBI:17115
is_a: CHEBI:35243
relationship: is_enantiomer_of CHEBI:35247

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MTCFGRXMJLQNBG-DUOZNTKNDX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35243
relationship: is_enantiomer_of CHEBI:33384
relationship: is_tautomer_of CHEBI:16523

[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)" EXACT [ChEBI:]
synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-ZKXRSSAFCO" EXACT InChIKey [ChEBI:]
xref: Gmelin:51007 "Gmelin Registry Number"
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:17376

[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)" EXACT [ChEBI:]
synonym: "C6H12N2O4S2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LEVWYRKDKASIDU-AIHADIFEDA" EXACT InChIKey [ChEBI:]
xref: Beilstein:1888247 "Beilstein Registry Number"
xref: Gmelin:51008 "Gmelin Registry Number"
is_a: CHEBI:35492
relationship: is_tautomer_of CHEBI:16283

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PAWSVPVNIXFKOS-JSWHHWTPCV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:48305
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" EXACT [ChEBI:]
synonym: "C3H6NO2SR" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CS[*])C([O-])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:47910

[Term]
id: CHEBI:57689
name: 2,2-dialkylglycine zwitterion
def: "The zwitterionic form of a 2,2-dialkylglycine." []
synonym: "2,2-dialkylglycine zwitterions" EXACT [ChEBI:]
synonym: "C2H3NO2R2" RELATED FORMULA [ChEBI:]
synonym: "[NH3+]C([*])([*])C([O-])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:16228

[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" EXACT [ChEBI:]
synonym: "C7H13N2O3R" RELATED FORMULA [ChEBI:]
synonym: "[NH3+][C@@H](CCCCNC([*])=O)C([O-])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:16232

[Term]
id: CHEBI:58419
name: 4-hydroxy-L-proline zwitterion
def: "The zwitterion of 4-hydroxy-L-proline." []
synonym: "(2S)-4-hydroxypyrrolidinium-2-carboxylate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C5H9NO3" RELATED FORMULA [ChEBI:]
synonym: "OC1C[NH2+][C@@H](C1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PMMYEEVYMWASQN-MPTNXJLNDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:18240

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SNDPXSYFESPGGJ-DQJLXCGKDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:18314

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h20H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIIKFGFIJCVMT-ZIFCFZSGDW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:18332

[Term]
id: CHEBI:58455
name: L-2-aminohexanoic acid zwitterion
def: "Zwitterionic form of L-2-aminohexanoic acid." []
synonym: "L-norleucine zwitterion" EXACT [ChEBI:]
synonym: "(2S)-2-ammoniohexanoate" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H13NO2" RELATED FORMULA [ChEBI:]
synonym: "CCCC[C@H]([NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LRQKBLKVPFOOQJ-PPVLDBQADG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:18347

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=PECYZEOJVXMISF-JLSKMEETCY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:18383

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h9-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MBZWIPOSTWTKSV-XMBMESGPCK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:2164

[Term]
id: CHEBI:58499
name: L-pyrrolysine zwitterion
def: "Zwitterionic form of L-pyrrolysine." []
synonym: "(2S)-2-ammonio-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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13,15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZFOMKMMPBOQKMC-KZGWZDONDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:21860

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HSHGZXNAXBPPDL-SGSPECEFDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:2255

[Term]
id: CHEBI:58506
name: Ile(5)-angiotensin II dizwitterion
def: "Dizwitterionic form of Ile(5)-angiotensin II." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h51,55-62H,52-53H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZGUSIXMZVURDU-XCUIZOIHDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:2719

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1/f/h7H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FAASBXNEOGMQHS-XWEZEGGSDH" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:27713

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XDSSPSLGNGIIHP-QWGIKHKVDZ" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:27812

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OUYCCCASQSFEME-YCHHRCCWDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:28479

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-WNXQMHLRDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:28718

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XBKONSCREBSMCS-YIHAPABYDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:28839

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BYHJHXPTQMMKCA-HHXMVNHRDK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:30249

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11-13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGNAGOFSEBNIJN-XUCUUOERDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:30307

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h19H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZCBWYNLGPIQRK-YPVXKFLCDO" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:11684

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GTFWIYJIEXNAOL-LDHHKGLIDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:11986

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=CZCIKBSVHDNIDH-QQQPXLMLDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15334

[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" EXACT SMILES [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15336

[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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=GQHALSXZONOXGJ-ZINMUKSFDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15423

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BONQGFBLZGPXMG-ZLIJPSRTDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15424

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h9H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NMCINKPVAOXDJH-XBHOSWNVDR" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15425

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12-13H,10-11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHWCFZJEIHZWMN-QNOURDBQDL" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15427

[Term]
id: CHEBI:57305
name: glycine zwitterion
synonym: "[NH3+]CC([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DHMQDGOQFOQNFH-TULZNQERCP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15428

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFVYJQAPQTCCC-CLVLJGGADP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:32826

[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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h55-56,58-60,68H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WSTCKPPBNXAYQT-JVKZHIFDDD" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:32982

[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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h61-66H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BHHWCYHEEOCEOF-FFUZGCAJDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:32983

[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
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: "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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h61-66H" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZIOILIBSCHTXHY-FBUCEGIADP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:32984

[Term]
id: CHEBI:58651
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
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h60-65H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HAGOYFHDXMPZDS-KLUXHTIDDB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:32985

[Term]
id: CHEBI:58655
name: (S)-3-aminoisobutyric acid zwitterion
synonym: "C[C@@H](C[NH3+])C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h5H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCHPKSFMDHPSNR-QWGIKHKVDE" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:33094

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DMQFGLHRDFQKNR-IIRYSFAPDY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:47356

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-HOZOLDOQDG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:49031

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1/f/h6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFRNWWLZKMPFJ-VVNVVGFRDP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:49032

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1/f/h4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=QNAYBMKLOCPYGJ-DUOZNTKNDS" EXACT InChIKey [ChEBI:]
is_a: CHEBI:35238
relationship: is_tautomer_of CHEBI:15570

[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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:35281

[Term]
id: CHEBI:58546
name: cyanidin 3-O-rutinoside betaine
def: "Conjugate base of cyanidin 3-O-rutinoside." []
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h28-29,31H" EXACT InChI [ChEBI:]
synonym: "InChIKey=USNPULRDBDVJAO-AIUNEEGLDR" EXACT 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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h38,40-41H/b8-2+" EXACT InChI [ChEBI:]
synonym: "InChIKey=MLLMLJXCGLXOIJ-GGEJDQBLDQ" EXACT InChIKey [ChEBI:]
relationship: is_conjugate_base_of CHEBI:31966
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: "[NH3+]CCOP([O-])(=O)OC[C@@H](O)COC=C[*]" EXACT SMILES [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:15785

[Term]
id: CHEBI:57780
name: glycylpeptide zwitterion
def: "Zwitterionic form of a glycylpeptide having a positively charged amino terminus and a negatively charged carboxy terminus." []
synonym: "glycylpeptide zwitterions" EXACT [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:16462

[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" EXACT SMILES [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:15958

[Term]
id: CHEBI:57613
name: phosphatidylethanolamine zwitterion
def: "The zwitterion of a phosphatidylethanolamine compound formed by proton transfer from the phosphate to the secondary amino group." []
synonym: "[NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:16038

[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" EXACT [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: "[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]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O" EXACT SMILES [ChEBI:]
relationship: is_tautomer_of CHEBI:17049
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h11,13H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MYYIAHXIVFADCU-UHLPRPDGDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:18323

[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+]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)/f/h5H,4H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=LLKCTZRWBHOKFF-VVICWVDFCX" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:18415

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)/f/h9H,7-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ARBHXJXXVVHMET-JMLXEIKVCC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:28116

[Term]
id: CHEBI:58515
name: ectoine zwitterion
synonym: "CC1=[NH+][C@@H](CCN1)C([O-])=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h7-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=WQXNXVUDBPYKBA-SSBUZBSSDT" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:27592

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H,10-11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYADDEKIZFRINK-ZATWQYAJDV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:15426

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h12H,10-11H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPNWPLYZGCKKFY-HEVQDXPTDU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27369
relationship: is_tautomer_of CHEBI:32963

[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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h61H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BAFPKKRTAQMYMS-VPBMPVSVDH" EXACT InChIKey [ChEBI:]
relationship: is_tautomer_of CHEBI:47039
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" EXACT [IUPAC:]
synonym: "ylides" EXACT [ChEBI:]
synonym: "ylure" EXACT [IUPAC:]
synonym: "Ylid" EXACT [ChEBI:]
synonym: "iluros" EXACT [IUPAC:]
synonym: "ylures" EXACT [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" EXACT [IUPAC:]
synonym: "ylure d'azote" EXACT [IUPAC:]
synonym: "ylures d'azote" EXACT [IUPAC:]
synonym: "iluros de nitrogeno" EXACT [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" EXACT [IUPAC:]
synonym: "ylure d'ammonium" EXACT [IUPAC:]
synonym: "ylure d'amine" EXACT [IUPAC:]
synonym: "iluros de amonio" EXACT [IUPAC:]
synonym: "ammonium ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluro de amonio" EXACT [IUPAC:]
synonym: "iluro de amina" EXACT [IUPAC:]
synonym: "[*][N+]([*])([*])[C-]([*])[*]" EXACT 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" EXACT [IUPAC:]
synonym: "azomethine ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluros de azometina" EXACT [IUPAC:]
synonym: "iluro de azometina" EXACT [IUPAC:]
synonym: "[*][C-]([*])[N+](\\[*])=C(\\[*])[*]" EXACT 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" EXACT [IUPAC:]
synonym: "phosphorus ylide" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluros de fosforo" EXACT [IUPAC:]
synonym: "iluro de fosforo" EXACT [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" EXACT [IUPAC:]
synonym: "iluros de fosfonio" EXACT [IUPAC:]
synonym: "phosphonium ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "ylure de phosphonium" EXACT [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" EXACT [IUPAC:]
synonym: "oxygen ylide" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxygen ylides" EXACT IUPAC_NAME [IUPAC:]
synonym: "iluro de oxigeno" EXACT [IUPAC:]
synonym: "ylure d'oxygene" EXACT [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" EXACT [IUPAC:]
synonym: "iluros de carbonilo" EXACT [IUPAC:]
synonym: "ylure de carbonyle" EXACT [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" EXACT [IUPAC:]
synonym: "imides de carbonyle" EXACT [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" EXACT [IUPAC:]
synonym: "carbonyl oxides" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidos de carbonilo" EXACT [IUPAC:]
synonym: "oxydes de carbonyle" EXACT [IUPAC:]
synonym: "peroxo compounds" EXACT [IUPAC:]
synonym: "compuestos peroxo" EXACT [IUPAC:]
synonym: "oxyde de carbonyle" EXACT [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" EXACT [IUPAC:]
synonym: "iluro de azufre" EXACT [IUPAC:]
synonym: "ylure de soufre" EXACT [IUPAC:]
is_a: CHEBI:51150

[Term]
id: CHEBI:33595
name: cyclic compound
synonym: "cyclic compounds" EXACT [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" EXACT [ChEBI:]
synonym: "heterocycle" EXACT [ChEBI:]
synonym: "compuesto heterociclico" EXACT [IUPAC:]
synonym: "compuestos heterociclicos" EXACT [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:33596
name: inorganic heterocyclic compound
synonym: "inorganic heterocyclic compounds" EXACT [ChEBI:]
synonym: "inorganic heterocycle" EXACT [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" EXACT [NIST Chemistry WebBook:]
synonym: "cyclotriborazane" EXACT [IUPAC:]
synonym: "borazole" EXACT [NIST Chemistry WebBook:]
synonym: "hexahydro-s-triazaborine" EXACT [NIST Chemistry WebBook:]
synonym: "B3H6N3" RELATED FORMULA [ChEBI:]
synonym: "B1NBNBN1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B3H6N3/c1-4-2-6-3-5-1/h1-6H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BGECDVWSWDRFSP-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:6569-51-3 "CAS Registry Number"
xref: Gmelin:1792 "Gmelin Registry Number"
xref: Beilstein:2715473 "Beilstein Registry Number"
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" EXACT [IUPAC:]
synonym: "1,3,5,2,4,6-trioxatriborinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "boroxine" EXACT [NIST Chemistry WebBook:]
synonym: "boroxin" EXACT [IUPAC:]
synonym: "B3H3O3" RELATED FORMULA [ChEBI:]
synonym: "B1OBOBO1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B3H3O3/c1-4-2-6-3-5-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BRTALTYTFFNPAC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:289-56-5 "CAS Registry Number"
xref: Gmelin:2241 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "1,3,5,2,4,6-trithiatriborinane" EXACT IUPAC_NAME [IUPAC:]
synonym: "B3H3S3" RELATED FORMULA [ChEBI:]
synonym: "B1SBSBS1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B3H3S3/c1-4-2-6-3-5-1/h1-3H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAWNDAZMRNFQPY-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:558937 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B2H2S2/c1-3-2-4-1/h1-2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DEBWMFKKSSSTGC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:464003 "Gmelin Registry Number"
is_a: CHEBI:33596

[Term]
id: CHEBI:37756
name: disulfur dinitride
synonym: "S1N=S=N1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/N2S2/c1-3-2-4-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGFWWXXKPBDJAH-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33596

[Term]
id: CHEBI:33111
name: apholate
alt_id: CHEBI:136430
def: "An inorganic heterocyclic compound that has formula C12H24N9P3." []
synonym: "1-aziridinylphosphonitrile trimer" EXACT [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" EXACT [ChemIDplus:]
synonym: "hexakis-(1-aziridinyl)phosphonitrile" EXACT [ChemIDplus:]
synonym: "Apholate" EXACT [ChemIDplus:]
synonym: "C12H24N9P3" RELATED FORMULA [ChEBI:]
synonym: "C1CN1P1(=NP(=NP(=N1)(N1CC1)N1CC1)(N1CC1)N1CC1)N1CC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXZAWHSJYIECNQ-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1334691 "Beilstein Registry Number"
xref: ChemIDplus:52-46-0 "CAS Registry Number"
xref: Gmelin:610350 "Gmelin Registry Number"
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" EXACT [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
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: "homocyclic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "isocyclic compounds" EXACT [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:35295
name: homopolycyclic compound
synonym: "homopolycyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:33635
is_a: CHEBI:33597

[Term]
id: CHEBI:36913
name: homomonocyclic compound
synonym: "homomonocyclic compounds" EXACT [ChEBI:]
synonym: "homomonocyclic compound" EXACT [ChEBI:]
is_a: CHEBI:33597

[Term]
id: CHEBI:33635
name: polycyclic compound
synonym: "polycyclic compounds" EXACT [ChEBI:]
is_a: CHEBI:33595

[Term]
id: CHEBI:35293
name: fused compound
synonym: "fused-ring polycyclic compound" EXACT [ChEBI:]
synonym: "polycyclic fused-ring compounds" EXACT [ChEBI:]
synonym: "fused-ring polycyclic compounds" EXACT [ChEBI:]
synonym: "fused polycyclic compounds" EXACT [ChEBI:]
synonym: "fused compounds" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "spirofused compounds" EXACT [ChEBI:]
is_a: CHEBI:33635

[Term]
id: CHEBI:37948
name: oxaspiro compound
is_a: CHEBI:33599

[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" EXACT [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" EXACT [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: "1,3,5,7-tetraazatricyclo[3.3.1.1(3,7)]decane" EXACT [IUPAC:]
synonym: "hexamethylene tetramine" EXACT [ChemIDplus:]
synonym: "hexamine" EXACT [ChemIDplus:]
synonym: "metenamina" EXACT INN [ChemIDplus:]
synonym: "HMT" EXACT [NIST Chemistry WebBook:]
synonym: "hexaminum" EXACT [ChemIDplus:]
synonym: "hexamethylenamine" EXACT [ChemIDplus:]
synonym: "Uritone" EXACT BRAND_NAME [ChemIDplus:]
synonym: "methenamine" EXACT INN [ChemIDplus:]
synonym: "Hexamethylentetramin" EXACT [NIST Chemistry WebBook:]
synonym: "Urotropin" EXACT BRAND_NAME [ChemIDplus:]
synonym: "HMTA" EXACT [NIST Chemistry WebBook:]
synonym: "methenaminum" EXACT INN [ChemIDplus:]
synonym: "hexamethylentetraminum" EXACT [ChemIDplus:]
synonym: "methenamine" EXACT INN [ChEBI:]
synonym: "1,3,5,7-tetraazaadamantane" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H12N4" RELATED FORMULA [KEGG DRUG:]
synonym: "C1N2CN3CN1CN(C2)C3" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=VKYKSIONXSXAKP-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D00393 "KEGG DRUG"
xref: Beilstein:2018 "Beilstein Registry Number"
xref: Gmelin:26964 "Gmelin Registry Number"
xref: Patent:US2762799 "Patent"
xref: NIST Chemistry WebBook:100-97-0 "CAS Registry Number"
xref: ChemIDplus:100-97-0 "CAS Registry Number"
xref: Patent:US2762800 "Patent"
is_a: CHEBI:33640
relationship: has_role CHEBI:36047

[Term]
id: CHEBI:51117
name: nanocage
def: "A hollow nanoparticle." []
synonym: "nanocages" EXACT [ChEBI:]
is_a: CHEBI:50803
is_a: CHEBI:33640

[Term]
id: CHEBI:51168
name: silsesquioxane cage
is_a: CHEBI:33640

[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]5([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O4)O5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=POPVULPQMGGUMJ-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: Gmelin:409771 "Gmelin Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H4O6Si4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H" EXACT InChI [ChEBI:]
synonym: "InChIKey=LVSSUSBPDDJISF-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: Gmelin:1125577 "Gmelin Registry Number"
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]4([H])O[Si]([H])(O2)O[Si]([H])(O3)O4" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H6O9Si6/c1-10-4-12-2-13-5-11(1)7-15(9-13)3-14(6-10)8-12/h10-15H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FCAMXFIJXPLMPH-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: Gmelin:1128067 "Gmelin Registry Number"
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]5([H])O[Si]6([H])O[Si]([H])(O2)O[Si]([H])(O3)O[Si]([H])(O6)O[Si]([H])(O4)O5" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=HYEHJNISMFGGMR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:51168

[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" EXACT [ChEBI:]
synonym: "aromatic molecular entity" EXACT IUPAC_NAME [IUPAC:]
synonym: "aromatic compounds" EXACT IUPAC_NAME [IUPAC:]
synonym: "aromatische Verbindungen" EXACT [ChEBI:]
is_a: CHEBI:33595

[Term]
id: CHEBI:33660
name: inorganic aromatic compound
synonym: "inorganic aromatic compound" EXACT [ChEBI:]
synonym: "inorganic aromatic compounds" EXACT [ChEBI:]
is_a: CHEBI:33655

[Term]
id: CHEBI:38346
name: trioxidotritantalate(1-)
def: "A metal-oxygen cluster that has formula O3Ta3." []
synonym: "[Ta3O3](-)" EXACT [ChEBI:]
synonym: "Ta3O3(-)" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/3O.3Ta/q;;;;;-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NZMLDFQIYMVYFA-UHFFFAOYAY" EXACT 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" EXACT [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" EXACT [ChEBI:]
synonym: "calixheteroarenes" EXACT [ChEBI:]
synonym: "calixheteroarene" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:51405

[Term]
id: CHEBI:53293
name: heterocalixaromatic
def: "A heteroatom-bridged calix(hetero)arene." []
synonym: "heterocalixaromatics" EXACT [ChEBI:]
xref: CiteXplore:18815679 "PubMed citation"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=BWFPWKRFDNNZMC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Beilstein:11621659 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h23-26H" EXACT InChI [ChEBI:]
synonym: "InChIKey=IZWDTMBBHLIZHQ-YKMMICOTCR" EXACT 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" EXACT [ChEBI:]
synonym: "antiaromatische Verbindungen" EXACT [ChEBI:]
synonym: "antiaromatic compounds" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:33661
name: monocyclic compound
synonym: "monocyclic compounds" EXACT [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" EXACT [ChEBI:]
synonym: "mancude-ring systems" EXACT IUPAC_NAME [IUPAC:]
synonym: "mancunide-ring systems" EXACT [IUPAC:]
is_a: CHEBI:33595

[Term]
id: CHEBI:35574
name: inorganic mancude parent
synonym: "inorganic mancude-ring parents" EXACT [ChEBI:]
synonym: "inorganic mancude parents" EXACT [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" EXACT [ChEBI:]
synonym: "C10H16" RELATED FORMULA [ChEBI:]
synonym: "C1CCC(C1)=C1CCCC1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H16/c1-2-6-9(5-1)10-7-3-4-8-10/h1-8H2" EXACT InChI [ChEBI:]
synonym: "InChIKey=AFQHVWWURXWNGD-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:486516 "Gmelin Registry Number"
xref: Beilstein:2071840 "Beilstein Registry Number"
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" EXACT [ChemIDplus:]
synonym: "1,2,3,6-tetrahydro-1-(2-(2-naphthalenyl)ethyl)-4-(3-(trifluoromethyl)phenyl)-pyridine" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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" EXACT InChI [ChEBI:]
synonym: "InChIKey=WJJYZXPHLSLMGE-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D06327 "KEGG DRUG"
xref: ChemIDplus:135354-02-8 "CAS Registry Number"
xref: Patent:EP101381 "Patent"
xref: Beilstein:8164054 "Beilstein Registry Number"
xref: Patent:US4521428 "Patent"
relationship: has_role CHEBI:35941
is_a: CHEBI:36820

[Term]
id: CHEBI:31530
name: edaravone
alt_id: CHEBI:160371
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" EXACT BRAND_NAME [KEGG DRUG:]
synonym: "phenylmethylpyrazolone" EXACT [ChemIDplus:]
synonym: "methylphenylpyrazolone" EXACT [ChemIDplus:]
synonym: "norphenazone" EXACT [ChemIDplus:]
synonym: "1-phenyl-3-methyl-5-oxo-2-pyrazoline" EXACT [ChemIDplus:]
synonym: "2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one" EXACT [NIST Chemistry WebBook:]
synonym: "3-methyl-1-phenyl-2-pyrazolin-5-one" EXACT [ChemIDplus:]
synonym: "developer Z" EXACT [ChemIDplus:]
synonym: "3-methyl-1-phenyl-5-pyrazolone" EXACT [ChemIDplus:]
synonym: "C.I. developer 1" EXACT [ChemIDplus:]
synonym: "phenyl methyl pyrazolone" EXACT [ChemIDplus:]
synonym: "3-methyl-1-phenylpyrazol-5-one" EXACT [NIST Chemistry WebBook:]
synonym: "C10H10N2O" RELATED FORMULA [KEGG COMPOUND:]
synonym: "CC1=NN(C(=O)C1)c1ccccc1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QELUYTUMUWHWMC-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: KEGG DRUG:D01552 "KEGG DRUG"
xref: Gmelin:241147 "Gmelin Registry Number"
xref: ChemIDplus:89-25-8 "CAS Registry Number"
xref: KEGG COMPOUND:C13008 "KEGG COMPOUND"
xref: NIST Chemistry WebBook:89-25-8 "CAS Registry Number"
xref: KEGG COMPOUND:89-25-8 "CAS Registry Number"
xref: Beilstein:609575 "Beilstein Registry Number"
relationship: has_role CHEBI:48578
is_a: CHEBI:36820

[Term]
id: CHEBI:50077
name: terthiophene
is_a: CHEBI:36820

[Term]
id: CHEBI:10335
name: 2,2':5',2''-terthiophene
alt_id: CHEBI:246539
def: "A terthiophene that has formula C12H8S3." []
synonym: "alpha-Terthienyl" EXACT [KEGG COMPOUND:]
synonym: "2,2':5',2''-terthiophene" EXACT IUPAC_NAME [IUPAC:]
synonym: "2,2',5',2''-terthienyl" EXACT [ChemIDplus:]
synonym: "Terthiophene" EXACT [KEGG COMPOUND:]
synonym: "alpha-terthiophene" EXACT [ChemIDplus:]
synonym: "C12H8S3" RELATED FORMULA [KEGG COMPOUND:]
synonym: "c1csc(c1)-c1ccc(s1)-c1cccs1" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KXSFECAJUBPPFE-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Beilstein:178604 "Beilstein Registry Number"
xref: KEGG COMPOUND:C08460 "KEGG COMPOUND"
xref: KEGG COMPOUND:1081-34-1 "CAS Registry Number"
xref: Beilstein:8392779 "Beilstein Registry Number"
xref: ChemIDplus:1081-34-1 "CAS Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQKJYJOKTGKIRJ-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:81294-16-8 "CAS Registry Number"
xref: Beilstein:3546022 "Beilstein Registry Number"
is_a: CHEBI:50077

[Term]
id: CHEBI:50079
name: 2,2':3',2''-terthiophene
alt_id: CHEBI:584258
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SBVKMIQOXJYJIM-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4431389 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=NVKLSOLRWOMZLC-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4426437 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=AYFTWZXEBAYLHM-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:5941417 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=FMXXRLKHSAFAQY-UHFFFAOYAQ" EXACT InChIKey [ChEBI:]
xref: Beilstein:5940297 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=VCVOIRBUZJKYOX-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: Beilstein:4427349 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=XMTNPHVYRJHQFV-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:1642118 "Beilstein Registry Number"
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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DNAIRPZIPJONCV-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: Beilstein:13077 "Beilstein Registry Number"
is_a: CHEBI:50077

[Term]
id: CHEBI:50867
name: ciprofibrate
def: "A ring assembly that has formula C13H14Cl2O3." []
synonym: "ciprofibrato" EXACT INN [ChemIDplus:]
synonym: "ciprofibrate" RELATED INN [KEGG DRUG:]
synonym: "2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid" EXACT IUPAC_NAME [IUPAC:]
synonym: "ciprofibratum" EXACT INN [ChemIDplus:]
synonym: "C13H14Cl2O3" RELATED FORMULA [ChEBI:]
synonym: "CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(O)=O" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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)/f/h16H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KPSRODZRAIWAKH-WYUMXYHSCN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:1984981 "Beilstein Registry Number"
xref: Patent:US3948973 "Patent"
xref: Patent:DE2343606 "Patent"
xref: ChemIDplus:52214-84-3 "CAS Registry Number"
xref: KEGG DRUG:D03521 "KEGG DRUG"
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" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H4N4/c1-2-8-5(7-1)6-9-3-4-10-6/h1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=HVEHTNLSYGZELD-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Beilstein:7915354 "Beilstein Registry Number"
is_a: CHEBI:51995

[Term]
id: CHEBI:33636
name: bicyclic compound
synonym: "bicyclic compounds" EXACT [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" EXACT [IUPAC:]
synonym: "polymers" EXACT [ChEBI:]
synonym: "polymer" EXACT [ChEBI:]
synonym: "macromolecule" EXACT IUPAC_NAME [IUPAC:]
synonym: "macromolecules" EXACT [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:33694
name: biomacromolecule
def: "A macromolecule formed by a living organism." []
synonym: "biopolymer" EXACT IUPAC_NAME [IUPAC:]
synonym: "biopolymers" EXACT [ChEBI:]
synonym: "Biopolymere" EXACT [ChEBI:]
synonym: "biomacromolecules" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:33695
name: information biomacromolecule
synonym: "information biomacromolecules" EXACT [ChEBI:]
synonym: "genetically encoded biomacromolecules" EXACT [ChEBI:]
synonym: "information macromolecules" EXACT [ChEBI:]
synonym: "information macromolecule" EXACT [ChEBI:]
synonym: "genetically encoded biopolymers" EXACT [ChEBI:]
synonym: "information biopolymers" EXACT [ChEBI:]
is_a: CHEBI:33694

[Term]
id: CHEBI:37997
name: homopolymer molecule
def: "A macromolecule derived from one species of (real, implicit or hypothetical) monomer." []
synonym: "homopolymer molecules" EXACT [ChEBI:]
synonym: "homopolymers" EXACT [ChEBI:]
synonym: "homopolymer" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:33839

[Term]
id: CHEBI:17246
name: poly(vinyl alcohol)
alt_id: CHEBI:8328
alt_id: CHEBI:26209
alt_id: CHEBI:14866
synonym: "poly(vinyl alcohol)" EXACT [IUPAC:]
synonym: "poly(1-hydroxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PVA" RELATED [KEGG COMPOUND:]
synonym: "Polyvinyl alcohol" EXACT [KEGG COMPOUND:]
synonym: "polyvinyl alcohol" EXACT [UniProt:]
synonym: "(C2H4O)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00980 "KEGG COMPOUND"
is_a: CHEBI:37997
is_a: CHEBI:53242

[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:51134
name: acrylic polymer
def: "A polymer prepared from acrylic acid or a derivative of acrylic acid." []
synonym: "polyacrylate" EXACT [ChEBI:]
synonym: "polyacrylic" EXACT [ChEBI:]
synonym: "poly(acrylics)" EXACT [ChEBI:]
synonym: "acrylate polymer" EXACT [ChEBI:]
synonym: "polyacrylates" EXACT [ChEBI:]
synonym: "poly(acrylic)s" EXACT [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:51133
name: poly(acrylic acid)
synonym: "polyacrylic acid" EXACT [ChemIDplus:]
synonym: "PAA" EXACT [ChEBI:]
synonym: "poly(1-carboxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyakrylsaeure" EXACT [ChEBI:]
synonym: "Polyacrylsaeure" EXACT [ChEBI:]
synonym: "(C3H4O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8187762 "Beilstein Registry Number"
xref: ChemIDplus:9003-01-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:9003-01-4 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53205
name: poly(methyl methacrylate)
def: "A polymer composed of repeating methyl methacrylate units." []
synonym: "poly(methyl 2-methylpropenoate)" EXACT [ChEBI:]
synonym: "Polymethyl methacrylate" EXACT [ChemIDplus:]
synonym: "Methyl methacrylate resin" EXACT [NIST Chemistry WebBook:]
synonym: "Methyl methacrylate polymer" EXACT [NIST Chemistry WebBook:]
synonym: "Poly(methyl methacrylate)" EXACT [ChemIDplus:]
synonym: "poly(methylmethacrylate)" EXACT [ChEBI:]
synonym: "Plexiglas" EXACT [ChemIDplus:]
synonym: "polymethyl-methacrylate" EXACT [ChEBI:]
synonym: "poly[1-(methoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Methyl methacrylate copolymer" EXACT [NIST Chemistry WebBook:]
synonym: "Methyl methacrylate homopolymer" EXACT [ChemIDplus:]
synonym: "PMMA" EXACT [ChemIDplus:]
synonym: "2-Methyl-2-propenoic acid methyl ester homopolymer" EXACT [ChemIDplus:]
synonym: "Methacrylic acid methyl ester polymers" EXACT [ChemIDplus:]
synonym: "poly(methyl-methacrylate)" EXACT [ChEBI:]
synonym: "polymethylmethacrylate" EXACT [ChEBI:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8611133 "Beilstein Registry Number"
xref: Beilstein:8757100 "Beilstein Registry Number"
xref: ChemIDplus:9011-14-7 "CAS Registry Number"
xref: Beilstein:8187117 "Beilstein Registry Number"
xref: Beilstein:8539611 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9011-14-7 "CAS Registry Number"
xref: Beilstein:8474666 "Beilstein Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53221
name: poly(ethyl methacrylate)
def: "An acrylic polymer composed of repeating ethyl methacrylate units." []
synonym: "poly(ethyl 2-methylpropenoate)" EXACT [ChEBI:]
synonym: "poly(ethyl-methacrylate)" EXACT [ChEBI:]
synonym: "poly[1-(ethoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PEM" EXACT [SUBMITTER:]
synonym: "Ethyl 2-methyl-2-propenoate homopolymer" EXACT [ChemIDplus:]
synonym: "polyethyl methacrylate" EXACT [ChEBI:]
synonym: "PEMA" EXACT [SUBMITTER:]
synonym: "Poly(ethylmethacrylate)" EXACT [ChemIDplus:]
synonym: "polyethylmethacrylate" EXACT [ChEBI:]
synonym: "polyethyl-methacrylate" EXACT [ChEBI:]
synonym: "(C6H10O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10649425 "Beilstein Registry Number"
xref: ChemIDplus:9003-42-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:9003-42-3 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53241
name: poly(perylene bisimide acrylate)
def: "A polymer composed of repeating perylene bismide acrylate units." []
synonym: "PPerAcr" EXACT [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: "(C53H64N2O6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53226
is_a: CHEBI:51134

[Term]
id: CHEBI:53287
name: poly(stearyl methacrylate)
def: "A polymer composed of repeating octadecyl isobutyrate groups." []
synonym: "poly(stearylmethacrylate)" EXACT [SUBMITTER:]
synonym: "polystearyl methacrylate" EXACT [SUBMITTER:]
synonym: "polystearylmethacrylate" EXACT [SUBMITTER:]
synonym: "PSMA" EXACT [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]
def: "A polymer composed of repeating 2-(acetoacetoxy)ethyl methacrylate units." []
synonym: "poly-aaem" EXACT [SUBMITTER:]
synonym: "poly(1-{[2-(acetoacetyloxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[2-(acetoacetoxy) ethyl methacrylate]" EXACT [SUBMITTER:]
synonym: "PAAEM" EXACT [SUBMITTER:]
synonym: "poly(acetoacetoxyethyl methacrylate)" EXACT [SUBMITTER:]
synonym: "PAEMA" EXACT [SUBMITTER:]
synonym: "poly(aaem)" EXACT [SUBMITTER:]
synonym: "poly(2-(acetoacetoxy)ethyl methacrylate)" EXACT [SUBMITTER:]
synonym: "(C10H14O5)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53317
name: poly(butyl acrylate)
def: "A polymer composed of repeating butyl propionate units." []
synonym: "PBA" EXACT [SUBMITTER:]
synonym: "poly[1-(butoxycarbonyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(nBA)" EXACT [ChEBI:]
synonym: "poly(butylacrylate)" EXACT [SUBMITTER:]
synonym: "polybutyl acrylate" EXACT [SUBMITTER:]
synonym: "Butyl acrylate homopolymer" EXACT [ChemIDplus:]
synonym: "2-Propenoic acid, butyl ester, homopolymer" EXACT [ChemIDplus:]
synonym: "poly(butyl acetate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(n-butyl acrylate)" EXACT [ChEBI:]
synonym: "P(nBA)" EXACT [ChEBI:]
synonym: "polybutylacrylate" EXACT [SUBMITTER:]
synonym: "Poly(butyl acrylate)" EXACT [ChemIDplus:]
synonym: "(C9H18O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:11019991 "Beilstein Registry Number"
xref: Beilstein:11318709 "Beilstein Registry Number"
xref: ChemIDplus:9003-49-0 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53321
name: poly(butyl methacrylate)
def: "A polymer composed of repeating butyl isobutyrate units." []
synonym: "PBMA" EXACT [SUBMITTER:]
synonym: "Poly(butyl methacrylate)" EXACT [ChemIDplus:]
synonym: "Polybutyl methacrylate" EXACT [ChemIDplus:]
synonym: "Poly(n-butyl methacrylate)" EXACT [ChemIDplus:]
synonym: "poly[1-(butoxycarbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polybutylmethacrylate" EXACT [SUBMITTER:]
synonym: "poly(butyl methacrylate)" EXACT [NIST Chemistry WebBook:]
synonym: "poly(butylmethacrylate)" EXACT [SUBMITTER:]
synonym: "Methacrylic acid, butyl ester homopolymer" EXACT [ChemIDplus:]
synonym: "Butyl 2-methyl-2-propenoate, homopolymer" EXACT [ChemIDplus:]
synonym: "poly(butyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butyl methacrylate homopolymer" EXACT [ChemIDplus:]
synonym: "(C10H20O2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9003-63-8 "CAS Registry Number"
xref: Beilstein:8759906 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9003-63-8 "CAS Registry Number"
xref: Beilstein:8757105 "Beilstein Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53298
name: poly(N-acryloxysuccinimide)
def: "A polymer composed of repeating N-acryloxysuccinimide units." []
synonym: "PNASI" EXACT [SUBMITTER:]
synonym: "poly(N-acryloxy succinimide)" EXACT [SUBMITTER:]
synonym: "polyNAS" EXACT [SUBMITTER:]
synonym: "poly(1-{[(2,5-dioxopyrrolidin-1-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C7H7NO4)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9475088 "Beilstein Registry Number"
xref: Beilstein:11433529 "Beilstein Registry Number"
xref: Beilstein:9319779 "Beilstein Registry Number"
xref: Beilstein:10151124 "Beilstein Registry Number"
xref: ChemIDplus:37017-08-6 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53343
name: poly[2-(diethylamino)ethyl methacrylate]
def: "A polymer composed of repeating 2-(diethylamino)ethyl isobutyrate units." []
synonym: "2-Propenoic acid, 2-methyl-, 2-(diethylamino)ethyl ester, homopolymer" EXACT [ChemIDplus:]
synonym: "poly(2-(diethylamino)ethyl methacrylate)" EXACT [SUBMITTER:]
synonym: "PDEAEMA" EXACT [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:]
xref: ChemIDplus:25119-82-8 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53345
name: poly[2-(diisopropylamino)ethyl methacrylate]
def: "A polymer composed of repeating 2-(diisopropylamino)ethyl isobutyrate units." []
synonym: "PDPA" EXACT [SUBMITTER:]
synonym: "poly{2-[bis(propan-2-yl)amino]ethyl methacrylate}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[2-(diisopropylamino)ethylmethacrylate]" EXACT [SUBMITTER:]
synonym: "poly[1-({2-[bis(propan-2-ylamino)]ethoxy}carbonyl)-1-methylethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-(diisopropylamino)ethylmethacrylate)" EXACT [SUBMITTER:]
synonym: "poly(2-(diisopropylamino)ethyl methacrylate)" EXACT [SUBMITTER:]
synonym: "(C12H23NO2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53346
name: poly[2-(dimethylamino)ethyl methacrylate]
def: "A polymer composed of repeating 2-(dimethylamino)ethyl isobutyrate units." []
synonym: "PDMAEMA" EXACT [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)" EXACT [SUBMITTER:]
synonym: "poly[2-(dimethylamino)ethylmethacrylate]" EXACT [SUBMITTER:]
synonym: "poly(2-(dimethylamino)ethylmethacrylate)" EXACT [SUBMITTER:]
synonym: "(C8H15NO2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10646703 "Beilstein Registry Number"
xref: Beilstein:10523097 "Beilstein Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53361
name: poly(ethoxyethyl acrylate)
def: "A polymer composed of repeating ethoxyethyl propionate units." []
synonym: "polyethoxyethylacrylate" EXACT [SUBMITTER:]
synonym: "poly(ethoxyethylacrylate)" EXACT [SUBMITTER:]
synonym: "PEEA" EXACT [SUBMITTER:]
synonym: "polyethoxyethyl acrylate" EXACT [SUBMITTER:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53362
name: poly(1-ethoxyethyl acrylate)
def: "A polymer composed of repeating 1-ethoxyethyl propionate units." []
synonym: "poly(1-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1-ethoxyethylacrylate)" EXACT [SUBMITTER:]
synonym: "poly{1-[(1-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C7H12O3)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10239767 "Beilstein Registry Number"
is_a: CHEBI:53361

[Term]
id: CHEBI:53363
name: poly(2-ethoxyethyl acrylate)
def: "A polymer composed of repeating 2-ethoxyethyl propionate units." []
synonym: "poly{1-[(2-ethoxyethoxy)carbonyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2-ethoxyethylacrylate)" EXACT [SUBMITTER:]
synonym: "poly(2-ethoxyethyl acrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C9H18O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53361

[Term]
id: CHEBI:53377
name: poly(glycerol 1-O-monomethacrylate)
def: "A polymer composed of repeating 1,2-dihydroxyethyl 2-methylpropanoate units." []
synonym: "polyglycerol monomethacrylate" EXACT [SUBMITTER:]
synonym: "PGMA" EXACT [SUBMITTER:]
synonym: "poly(glycerol monomethacrylate)" EXACT [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: "poly(glycerolmonomethacrylate)" EXACT [SUBMITTER:]
synonym: "Polyglycerylmethacrylate" EXACT [ChemIDplus:]
synonym: "(C6H10O4)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:28474-30-8 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53382
name: poly(2-ethylhexyl methacrylate)
def: "A polymer composed of repeating 2-ethylhexyl 2-methylpropanoate units." []
synonym: "poly(2-ethylhexyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHEMA" RELATED [SUBMITTER:]
synonym: "poly(hexylethylmethacrylate)" EXACT [SUBMITTER:]
synonym: "polyhexyl ethyl methacrylate" EXACT [SUBMITTER:]
synonym: "poly(hexyl ethylmethacrylate)" EXACT [SUBMITTER:]
synonym: "2-Propenoic acid, 2-methyl-, 2-ethylhexyl ester, homopolymer" EXACT [ChemIDplus:]
synonym: "poly(1-{[(2-ethylhexyl)oxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C12H22O2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25719-51-1 "CAS Registry Number"
xref: Beilstein:11087876 "Beilstein Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53402
name: poly[2-(methacryloxy)ethyl phosphorylcholine]
def: "A polymer composed of repeating trimethyl({2-[({2-[(2-methylpropanoyl)oxy]ethyl} phosphonato)oxy]ethyl})azanium units." []
synonym: "polyPMPC" EXACT [SUBMITTER:]
synonym: "poly(2-methacryloxyethyl phosphorylcholine)" EXACT [SUBMITTER:]
synonym: "poly(PMPC)" EXACT [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[2-(methacryloyloxy)ethyl 2-(trimethylammonio)ethyl phosphate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMPC" EXACT [SUBMITTER:]
synonym: "(C11H22NO6P)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53368
is_a: CHEBI:51134

[Term]
id: CHEBI:53410
name: poly(isobornyl acrylate)
def: "A polymer composed of repeating 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl (isobornyl) propanoate units." []
synonym: "poly(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(isobornylacrylate)" EXACT [SUBMITTER:]
synonym: "poly(1-{[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]carbonyl}ethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyisobornylacrylate" EXACT [SUBMITTER:]
synonym: "PIBA" EXACT [SUBMITTER:]
synonym: "polyisobornyl acrylate" EXACT [SUBMITTER:]
synonym: "(C13H20O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53497
name: poly(butyl 2-cyanoacrylate)
def: "A polymer composed of repeating butyl 2-cyanopropanoate units." []
synonym: "Polybutylcyanoacrylate nanoparticles" EXACT [ChemIDplus:]
synonym: "poly(butylcyanoacrylate)" EXACT [SUBMITTER:]
synonym: "PBCA" EXACT [SUBMITTER:]
synonym: "poly(butyl cyanoacrylate)" EXACT [SUBMITTER:]
synonym: "polybutylcyanoacrylate" EXACT [SUBMITTER:]
synonym: "(C8H11NO2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8972871 "Beilstein Registry Number"
xref: KEGG COMPOUND:25154-80-7 "CAS Registry Number"
xref: Beilstein:8677100 "Beilstein Registry Number"
xref: ChemIDplus:25154-80-7 "CAS Registry Number"
xref: KEGG COMPOUND:C13415 "KEGG COMPOUND"
xref: Beilstein:9473771 "Beilstein Registry Number"
is_a: CHEBI:51134
relationship: has_role CHEBI:53337

[Term]
id: CHEBI:53537
name: poly(2-hydroxyethyl methacrylate)
def: "A polymer composed of repeating 2-hydroxyethyl 2-methylpropanoate units." []
synonym: "Polyhydroxyethyl methacrylate" EXACT [ChemIDplus:]
synonym: "Hydroxymethacrylate gel" EXACT [ChemIDplus:]
synonym: "poly(2-hydroxyethyl methacrylate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PHEMA" RELATED [ChemIDplus:]
synonym: "poly{1-[(2-hydroxyethoxy)carbonyl]-1-methylethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "Glycol methacrylate gel" EXACT [ChemIDplus:]
synonym: "Poly-HEMA" EXACT [ChemIDplus:]
synonym: "Polyglycol methacrylate" EXACT [ChemIDplus:]
synonym: "(C6H10O3)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8192026 "Beilstein Registry Number"
xref: ChemIDplus:25249-16-5 "CAS Registry Number"
xref: Beilstein:9613889 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:25249-16-5 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53566
name: poly[2-(2-methoxyethoxy)ethyl methacrylate]
def: "A polymer composed of repeating 2-(2-methoxyethoxy)ethyl 2-methylpropanoate units." []
synonym: "poly[di(ethylene glycol)methylether methacrylate]" EXACT [SUBMITTER:]
synonym: "poly(1-{[2-(2-methoxyethoxy)ethoxy]carbonyl}-1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(DEGMA)" EXACT [SUBMITTER:]
synonym: "polyDEGMA" EXACT [SUBMITTER:]
synonym: "poly[2-(2-methoxyethoxy)ethyl methacrylate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(di(ethylene glycol)methyl ether methacrylate)" EXACT [SUBMITTER:]
synonym: "(C9H16O4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53583
name: poly[N-2-(hydroxypropyl) methacrylamide]
def: "A polymer composed of repeating 1-[(2-hydroxypropyl)carbamoyl]-1-methylethylene units." []
synonym: "Duxon" EXACT [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]" EXACT [SUBMITTER:]
synonym: "poly(N-2-(hydroxypropyl)methacrylamide)" EXACT [SUBMITTER:]
synonym: "poly(N-2-(hydroxypropyl) methacrylamide)" EXACT [SUBMITTER:]
synonym: "N-(2-Hydroxypropyl)methacrylamide polymer" EXACT [ChemIDplus:]
synonym: "(C7H13NO2)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:40704-75-4 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53584
name: poly(N,N-diethylacrylamide)
def: "A polymer composed of repeating diethylcarbamoylethylene units." []
synonym: "poly(N,N-diethylacrylamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N,N-diethyl acrylamide)" EXACT [SUBMITTER:]
synonym: "polyDEAm" EXACT [SUBMITTER:]
synonym: "PDEAm" EXACT [SUBMITTER:]
synonym: "poly[1-(diethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PDEAAm" EXACT [SUBMITTER:]
synonym: "polyDEAAm" EXACT [SUBMITTER:]
synonym: "(C7H13NO)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8473529 "Beilstein Registry Number"
xref: Beilstein:10151125 "Beilstein Registry Number"
xref: Beilstein:9613798 "Beilstein Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53585
name: poly(N,N-dimethylacrylamide)
def: "A polymer composed of repeating dimethylcarbamoylethylene units." []
synonym: "poly(N,N-dimethylacrylamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N,N-dimethyl acrylamide)" EXACT [SUBMITTER:]
synonym: "poly[1-(dimethylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PDMAM" EXACT [SUBMITTER:]
synonym: "(C5H9NO)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8473530 "Beilstein Registry Number"
xref: Beilstein:10242451 "Beilstein Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53625
name: poly(spiropyran methacrylate)
def: "A polymer 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: "(C23H23NO3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53656
name: polyacrylamide
def: "A polymer prepared from acrylamide or a derivative of acrylamide." []
synonym: "poly(acrylamide)s" EXACT [SUBMITTER:]
synonym: "polyacrylamides" EXACT [SUBMITTER:]
synonym: "poly(acrylamides)" EXACT [SUBMITTER:]
is_a: CHEBI:51134

[Term]
id: CHEBI:53381
name: poly(hexafluorobutyl methacrylamide)
def: "A polymer 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(hexafluorobutylmethacrylamide)" EXACT [SUBMITTER:]
synonym: "PHFBMA" EXACT [SUBMITTER:]
synonym: "polyhexafluorobutyl methacrylamide" EXACT [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]
def: "A polymer composed of repeating 2-methyl-2-propionamidopropane-1-sulfonic acid units." []
synonym: "Polyacrylamidomethylpropane sulfonic acid" EXACT [ChemIDplus:]
synonym: "poly{1-[(2-methyl-1-sulfopropan-2-yl)carbamoyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "PAMPSA" EXACT [SUBMITTER:]
synonym: "Poly(2-acrylamido-2-methyl-1-propanesulfonic acid)" EXACT [ChemIDplus:]
synonym: "poly[2-(acrylamido)-2-methyl-1-propanesulfonic acid]" EXACT [SUBMITTER:]
synonym: "(C7H13NO4S)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9896835 "Beilstein Registry Number"
xref: ChemIDplus:27119-07-9 "CAS Registry Number"
xref: Beilstein:10523313 "Beilstein Registry Number"
is_a: CHEBI:53656

[Term]
id: CHEBI:53301
name: poly(N-n-propylacrylamide)
def: "A polymer composed of repeating (propylcarbamoyl)ethylene units." []
synonym: "poly[1-(propylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PNNPAM" EXACT [SUBMITTER:]
synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:11263577 "Beilstein Registry Number"
xref: Beilstein:11263576 "Beilstein Registry Number"
is_a: CHEBI:53656

[Term]
id: CHEBI:51135
name: poly(acrylamide)
def: "A polymer compposed of repeating 1-carbamoylethylene units." []
synonym: "Polyacrylamid" EXACT [ChEBI:]
synonym: "poly(acrylamide)" EXACT [NIST Chemistry WebBook:]
synonym: "PAM" EXACT [ChemIDplus:]
synonym: "poly(1-carbamoylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polyakrylamid" EXACT [ChEBI:]
synonym: "acrylamide homopolymer" EXACT [ChemIDplus:]
synonym: "poly(2-propenamide)" EXACT [ChemIDplus:]
synonym: "PAAm" EXACT [ChEBI:]
synonym: "acrylamide polymer" EXACT [ChemIDplus:]
synonym: "(C3H5NO)n" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:9003-05-8 "CAS Registry Number"
xref: Beilstein:8193252 "Beilstein Registry Number"
xref: ChemIDplus:9003-05-8 "CAS Registry Number"
is_a: CHEBI:53656

[Term]
id: CHEBI:53234
name: poly(N-isopropylacrylamide)
def: "An acrylic polymer arising from poymerisation of N-isopropylamide." []
synonym: "N-(1-Methylethyl)-2-propenamide homopolymer" EXACT [ChemIDplus:]
synonym: "poly(NIPAM)" EXACT [SUBMITTER:]
synonym: "PNIPAM" EXACT [SUBMITTER:]
synonym: "Poly-N-isopropylacrylamide" EXACT [ChemIDplus:]
synonym: "poly(N-isopropyl-acrylamide)" EXACT [SUBMITTER:]
synonym: "poly[1-(isopropylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PNIPAAm" EXACT [SUBMITTER:]
synonym: "(C6H11NO)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25189-55-3 "CAS Registry Number"
xref: Beilstein:9474660 "Beilstein Registry Number"
xref: Beilstein:8186746 "Beilstein Registry Number"
is_a: CHEBI:51135

[Term]
id: CHEBI:53719
name: poly(N-dodecylacrylamide)
def: "A polymer composed of repeating 1-(dodecylcarbamoyl)ethylene units." []
synonym: "poly(N-dodecyl acrylamide)" EXACT [SUBMITTER:]
synonym: "poly(N-dodecylacrylamide)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly-N-dodecyl-acrylamide" EXACT [SUBMITTER:]
synonym: "poly[1-(dodecylcarbamoyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N-dodecyl-acrylamide)" EXACT [SUBMITTER:]
synonym: "(C15H29NO)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8391285 "Beilstein Registry Number"
is_a: CHEBI:53656

[Term]
id: CHEBI:53671
name: poly(glycidyl methacrylate)
def: "A polymer composed of repeating 1-methyl-1-[(oxiran-2-ylmethoxy)carbonyl]ethylene units." []
synonym: "Polyglycidyl methacrylate" EXACT [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:]
xref: Beilstein:9474561 "Beilstein Registry Number"
xref: ChemIDplus:25067-05-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:25067-05-4 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53736
name: deuterated poly(methyl methacrylate)
def: "A polymer composed of repeating methyl methacrylate units in which some of the hydrogen atoms have been replaced by deuterium atoms." []
synonym: "deuterated poly(methyl methacrylate)s" EXACT [ChEBI:]
synonym: "deuterated polymethyl methacrylates" EXACT [ChEBI:]
synonym: "deuterated PMMAs" EXACT [SUBMITTER:]
synonym: "deuterated polymethyl methacrylate" EXACT [ChEBI:]
xref: Beilstein:9615009 "Beilstein Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53737
name: d8-PMMA
def: "A polymer 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: "perdeuterated poly(methyl methacrylate)" EXACT [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:]
xref: Beilstein:9320952 "Beilstein Registry Number"
xref: Beilstein:8898188 "Beilstein Registry Number"
xref: Beilstein:9040830 "Beilstein Registry Number"
is_a: CHEBI:53736

[Term]
id: CHEBI:53738
name: d5-PMMA
def: "A polymer 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: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53736

[Term]
id: CHEBI:53739
name: d3-PMMA
def: "A polymer 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: "poly[methyl 2-((2)H3)methylacrylate]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53736

[Term]
id: CHEBI:53780
name: poly(methyl acrylate)
def: "A polymer composed of repeating methoxycarbonylethylene units." []
synonym: "Polymethyl acrylate" EXACT [ChemIDplus:]
synonym: "PMA" RELATED [SUBMITTER:]
synonym: "Methyl acrylate homopolymer" EXACT [ChemIDplus:]
synonym: "Methyl 2-propenoate homopolymer" EXACT [ChemIDplus:]
synonym: "(C4H6O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8538134 "Beilstein Registry Number"
xref: Beilstein:10654048 "Beilstein Registry Number"
xref: Beilstein:10521421 "Beilstein Registry Number"
xref: ChemIDplus:9003-21-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:9003-21-8 "CAS Registry Number"
is_a: CHEBI:51134

[Term]
id: CHEBI:53222
name: polythiophene
def: "Polymers composed of thiophene or substituted thiophene units." []
synonym: "Polythiophene" EXACT [ChemIDplus:]
synonym: "Thiophene, homopolymer" EXACT [ChemIDplus:]
synonym: "polythiophenes" EXACT [ChEBI:]
synonym: "poly(thiophene)s" EXACT [SUBMITTER:]
xref: Beilstein:10521521 "Beilstein Registry Number"
xref: Beilstein:9842832 "Beilstein Registry Number"
xref: ChemIDplus:25233-34-5 "CAS Registry Number"
xref: Beilstein:9383662 "Beilstein Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:53228
name: poly(3,4-ethylenedioxythiophene)
def: "A polymer composed of repeating 3,4-ethylenedioxythiophenyl units." []
synonym: "PEDOT" EXACT [SUBMITTER:]
synonym: "PDT" EXACT [SUBMITTER:]
synonym: "poly(ethylenedioxythiophene)" EXACT [SUBMITTER:]
synonym: "polyethylenedioxythiophene" EXACT [SUBMITTER:]
synonym: "(C7H7O2S)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9612282 "Beilstein Registry Number"
xref: Beilstein:8538958 "Beilstein Registry Number"
is_a: CHEBI:53222

[Term]
id: CHEBI:53297
name: poly(alkoxythiophene)
def: "A polymer composed of repeating alkoxythiophene units." []
synonym: "poly(alkoxy thiophene)" EXACT [SUBMITTER:]
synonym: "poly(alkoxythiophene)" EXACT [SUBMITTER:]
synonym: "alkoxy-substituted polythiophenes" EXACT [SUBMITTER:]
synonym: "poly(alkoxy thiophene)s" EXACT [SUBMITTER:]
synonym: "polyalkoxythiophenes" EXACT [ChEBI:]
synonym: "poly-alkoxy-thiophenes" EXACT [SUBMITTER:]
synonym: "poly(alkoxythiophene)s" EXACT [SUBMITTER:]
is_a: CHEBI:53222

[Term]
id: CHEBI:53302
name: poly(3-alkoxythiophene)
def: "A polymer composed of repeating 3-alkoxythiophene units." []
synonym: "poly(3-alkoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(3-alkoxythiophene)s" EXACT [SUBMITTER:]
synonym: "(C4HOSR)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53297

[Term]
id: CHEBI:53303
name: poly(3-ethoxythiophene)
def: "A polymer composed of repeating 3-ethoxythiophene units." []
synonym: "poly(3-ethoxythiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(3-ethoxy thiophene)" EXACT [SUBMITTER:]
synonym: "(C6H6OS)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53302

[Term]
id: CHEBI:53304
name: poly(3-methoxythiophene)
def: "A polymer composed of repeating 3-methoxythiophene units." []
synonym: "poly(3-methoxy thiophene)" EXACT [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:53322
name: poly(2,2'-bithiophene-5,5'-diyl)
def: "A polymer composed of 2,2'-bithiophene units linked at the 5- and 5'-postions." []
synonym: "poly(bithiophene)" EXACT [ChEBI:]
synonym: "PBT" EXACT [SUBMITTER:]
synonym: "poly(2,2'-bithiene-5,5'-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polybithiophene" EXACT [SUBMITTER:]
synonym: "PBTh" EXACT [SUBMITTER:]
synonym: "(C8H4S2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53222

[Term]
id: CHEBI:53602
name: poly(2,5-thiophene)
def: "A polymer composed of repeating thiophene or substituted thiophene units linked at the 2-and 5-positions." []
synonym: "poly(2,5-thiophene)s" EXACT [ChEBI:]
is_a: CHEBI:53222

[Term]
id: CHEBI:53229
name: poly(thiophene-2,5-diyl)
def: "A polymer composed of repeating thiophenyl units connected at the 2- and 5-positions." []
synonym: "poly(thiene-2,5-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(thiophene)" EXACT [SUBMITTER:]
synonym: "polythiophene" RELATED [SUBMITTER:]
synonym: "C4H2S" RELATED FORMULA [ChEBI:]
xref: Beilstein:10421855 "Beilstein Registry Number"
is_a: CHEBI:53602

[Term]
id: CHEBI:53386
name: poly(3-hexylthiophene-2,5-diyl)
def: "A polymer composed of repeating 3-hexylthiophene units." []
synonym: "poly-3-hexylthiophene" EXACT [SUBMITTER:]
synonym: "P3HT" EXACT [SUBMITTER:]
synonym: "poly(3-hexylthiophene)" EXACT [SUBMITTER:]
synonym: "poly(3-hexylthiene-2,5-diyl)" EXACT [ChEBI:]
synonym: "poly(3-hexyl thiophene)" EXACT [SUBMITTER:]
synonym: "(C10H14S)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8828732 "Beilstein Registry Number"
is_a: CHEBI:53602

[Term]
id: CHEBI:53225
name: poly(alkylene)
def: "A polymer composed of repeating alkane or substituted alkane units." []
synonym: "poly(alkylene)s" EXACT [SUBMITTER:]
synonym: "polyalkylenes" EXACT [SUBMITTER:]
synonym: "polyolefin" EXACT [SUBMITTER:]
synonym: "polyalkylene" EXACT [SUBMITTER:]
synonym: "polyolefins" EXACT [SUBMITTER:]
synonym: "poly(alkene)" EXACT [SUBMITTER:]
synonym: "poly(alkene)s" EXACT [SUBMITTER:]
synonym: "poly(olefin)" EXACT [SUBMITTER:]
synonym: "polyalkene" EXACT [SUBMITTER:]
synonym: "polyalkenes" EXACT [SUBMITTER:]
synonym: "poly(olefin)s" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53226
name: polyethylene
def: "A polymer composed of ethane or substituted ethane units." []
synonym: "poly(ethene)s" EXACT [SUBMITTER:]
synonym: "polyethenes" EXACT [SUBMITTER:]
synonym: "polyethylenes" EXACT [ChEBI:]
synonym: "poly(ethylene)s" EXACT [SUBMITTER:]
is_a: CHEBI:53225

[Term]
id: CHEBI:53227
name: poly(ethylene)
def: "A polymer composed of ethane units." []
synonym: "poly(ethene)" EXACT [SUBMITTER:]
synonym: "Polyethylene" EXACT [ChemIDplus:]
synonym: "polyethene" EXACT [SUBMITTER:]
synonym: "polythene" EXACT [SUBMITTER:]
synonym: "polyethylene" RELATED [SUBMITTER:]
synonym: "(C2H4)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8538804 "Beilstein Registry Number"
xref: ChemIDplus:9002-88-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:9002-88-4 "CAS Registry Number"
xref: Beilstein:8190079 "Beilstein Registry Number"
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" EXACT [SUBMITTER:]
synonym: "poly-alpha-olefin" EXACT [SUBMITTER:]
synonym: "poly-alpha-alkene" EXACT [SUBMITTER:]
synonym: "PAO" EXACT [SUBMITTER:]
synonym: "poly-alpha-olefin" EXACT [ChEBI:]
synonym: "poly-alpha-alkenes" EXACT [SUBMITTER:]
synonym: "poly-alpha-alkene" EXACT [ChEBI:]
synonym: "poly-alpha-olefins" EXACT [SUBMITTER:]
is_a: CHEBI:53226

[Term]
id: CHEBI:53242
name: vinyl polymer
def: "A polymer composed of repeating -CHR-CH2- units." []
synonym: "vinyl polymers" EXACT [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" EXACT [SUBMITTER:]
synonym: "1-Ethenyl-2-pyrrolidinone homopolymer" EXACT [ChemIDplus:]
synonym: "Poly(N-vinyl-2-pyrrolidone)" EXACT [ChemIDplus:]
synonym: "Poly(N-vinylbutyrolactam)" EXACT [ChemIDplus:]
synonym: "Vinylpyrrolidinone polymer" EXACT [ChemIDplus:]
synonym: "Poly(1-vinyl-2-pyrrolidinone)" EXACT [ChemIDplus:]
synonym: "Poly(1-vinylpyrrolidinone)" EXACT [ChemIDplus:]
synonym: "Crospovidonum" EXACT INN [ChemIDplus:]
synonym: "N-Vinylpyrrolidinone polymer" EXACT [ChemIDplus:]
synonym: "N-Vinylpyrrolidone polymer" EXACT [ChemIDplus:]
synonym: "Poly(1-(2-oxo-1-pyrrolidinyl)ethylene)" EXACT [ChemIDplus:]
synonym: "Poly(N-vinyl-2-pyrrolidinone)" EXACT [ChemIDplus:]
synonym: "Polyvidonum" EXACT INN [ChemIDplus:]
synonym: "Vinylpyrrolidone polymer" EXACT [ChemIDplus:]
synonym: "poly(N-vinylpyrrolidone)" EXACT [SUBMITTER:]
synonym: "PVPON" EXACT [SUBMITTER:]
synonym: "N-Vinyl-2-pyrrolidone polymer" EXACT [ChemIDplus:]
synonym: "poly[1-(2-oxopyrrolidin-1-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(N-vinyl pyrrolidone)" EXACT [SUBMITTER:]
synonym: "1-Ethenyl-2-pyrrolidinone polymers" EXACT [ChemIDplus:]
synonym: "1-Vinyl-2-pyrrolidinone homopolymer" EXACT [ChemIDplus:]
synonym: "1-Vinyl-2-pyrrolidinone polymer" EXACT [ChemIDplus:]
synonym: "N-Vinylbutyrolactam polymer" EXACT [ChemIDplus:]
synonym: "Poly-N-vinyl pyrrolidone" EXACT [ChemIDplus:]
synonym: "Polyvinylpyrrolidone" EXACT [ChemIDplus:]
synonym: "Poly(1-vinyl-2-pyrrolidinone) homopolymer" EXACT [ChemIDplus:]
synonym: "Polividona" EXACT INN [ChemIDplus:]
synonym: "Poly(1-vinyl-2-pyrrolidone)" EXACT [ChemIDplus:]
synonym: "Poly(N-vinylpyrrolidinone)" EXACT [ChemIDplus:]
synonym: "poly(vinylpyrrolidone)" EXACT [SUBMITTER:]
synonym: "Povidone" EXACT INN [ChemIDplus:]
synonym: "1-Vinyl-2-pyrrolidone polymer" EXACT [ChemIDplus:]
synonym: "Polividone" EXACT [ChemIDplus:]
synonym: "Poly(1-ethenyl-2-pyrrolidinone)" EXACT [ChemIDplus:]
synonym: "(C6H9NO)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9003-39-8 "CAS Registry Number"
xref: Beilstein:8473925 "Beilstein Registry Number"
xref: Beilstein:8473739 "Beilstein Registry Number"
xref: Beilstein:10781921 "Beilstein Registry Number"
xref: Beilstein:8192478 "Beilstein Registry Number"
xref: Gmelin:1451700 "Gmelin Registry Number"
is_a: CHEBI:53242
relationship: has_role CHEBI:38849
relationship: has_role CHEBI:33295
relationship: has_role CHEBI:50248

[Term]
id: CHEBI:53243
name: poly(vinyl chloride)
def: "A polymer composed of repeating chloroethyl units." []
synonym: "Chloroethylene polymer" EXACT [ChemIDplus:]
synonym: "PVC" EXACT [SUBMITTER:]
synonym: "Chloroethylene homopolymerise" EXACT [ChemIDplus:]
synonym: "Poly(vinyl chloride)" EXACT [ChemIDplus:]
synonym: "poly(vinylchloride)" EXACT [SUBMITTER:]
synonym: "Polyvinyl chloride" EXACT [ChemIDplus:]
synonym: "polyvinyl chloride" EXACT [SUBMITTER:]
synonym: "poly(1-chloroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Chloroethene homopolymer" EXACT [ChemIDplus:]
synonym: "Chlorethene homopolymer" EXACT [NIST Chemistry WebBook:]
synonym: "(C2H3Cl)n" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:9002-86-2 "CAS Registry Number"
xref: Beilstein:8474467 "Beilstein Registry Number"
xref: ChemIDplus:9002-86-2 "CAS Registry Number"
xref: Beilstein:8189791 "Beilstein Registry Number"
xref: Beilstein:8611128 "Beilstein Registry Number"
xref: Patent:US2168808 "Patent"
is_a: CHEBI:53242

[Term]
id: CHEBI:53244
name: poly(vinyl fluoride)
def: "A polymer composed of repeating fluoroethyl units." []
synonym: "Polyvinyl fluoride" EXACT [ChemIDplus:]
synonym: "polyvinylfluoride" EXACT [SUBMITTER:]
synonym: "poly(vinyfluoride)" EXACT [SUBMITTER:]
synonym: "poly(1-fluoroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PVF" EXACT [SUBMITTER:]
synonym: "(C2H3F)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8399753 "Beilstein Registry Number"
xref: ChemIDplus:24981-14-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:24981-14-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "poly(vinyl pyridine)s" EXACT [SUBMITTER:]
synonym: "Poly(vinylpyridine)" EXACT [ChemIDplus:]
synonym: "poly(vinylpyridine)" EXACT [ChemIDplus:]
synonym: "PVP" EXACT [SUBMITTER:]
synonym: "PVPs" EXACT [SUBMITTER:]
synonym: "polyvinylpyridines" EXACT [ChEBI:]
xref: Beilstein:11310802 "Beilstein Registry Number"
xref: ChemIDplus:9003-47-8 "CAS Registry Number"
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" EXACT [SUBMITTER:]
synonym: "Poly(2-vinylpyridine)" EXACT [ChemIDplus:]
synonym: "2-Ethenylpyridine homopolymer" EXACT [ChemIDplus:]
synonym: "2-Vinylpyridine homopolymer" EXACT [ChemIDplus:]
synonym: "poly[1-(pyridin-2-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:]
xref: Gmelin:486225 "Gmelin Registry Number"
xref: Beilstein:9547340 "Beilstein Registry Number"
xref: ChemIDplus:25014-15-7 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "poly[1-(pyridin-4-yl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "4-Vinylpyridine homopolymer" EXACT [ChemIDplus:]
synonym: "P4VP" EXACT [SUBMITTER:]
synonym: "poly(4-vinylpyridine)" EXACT [SUBMITTER:]
synonym: "(C7H7N)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25232-41-1 "CAS Registry Number"
xref: Gmelin:454418 "Gmelin Registry Number"
xref: Beilstein:8473533 "Beilstein Registry Number"
xref: Beilstein:9547318 "Beilstein Registry Number"
is_a: CHEBI:53245

[Term]
id: CHEBI:53270
name: polystyrene
def: "Polymers composed of repeating substituted or unsubstituted ethylbenzene units." []
synonym: "poly(styrene)s" EXACT [SUBMITTER:]
synonym: "styrene polymer" EXACT [ChEBI:]
is_a: CHEBI:53242

[Term]
id: CHEBI:53276
name: poly(styrene)
def: "A polymer composed of repeating ethyl benzene groups." []
synonym: "polystyrene" EXACT [SUBMITTER:]
synonym: "Ethenylbenzene homopolymer" EXACT [ChemIDplus:]
synonym: "Styrene polymer" EXACT [ChemIDplus:]
synonym: "PS" EXACT [SUBMITTER:]
synonym: "Vinylbenzene polymer" EXACT [NIST Chemistry WebBook:]
synonym: "Polystyrene" EXACT [ChemIDplus:]
synonym: "poly(1-phenylethane-1,2-diyl)" EXACT [SUBMITTER:]
synonym: "poly(1-phenylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Styrofoam" EXACT [ChemIDplus:]
synonym: "Styrene, homopolymer" EXACT [ChemIDplus:]
synonym: "(C8H8)n" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:9003-53-6 "CAS Registry Number"
xref: Beilstein:8611125 "Beilstein Registry Number"
xref: Beilstein:10060429 "Beilstein Registry Number"
xref: Gmelin:185038 "Gmelin Registry Number"
xref: Beilstein:10778366 "Beilstein Registry Number"
xref: ChemIDplus:9003-53-6 "CAS Registry Number"
xref: Beilstein:8193596 "Beilstein Registry Number"
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" EXACT [SUBMITTER:]
synonym: "poly(methylstyrene)s" EXACT [SUBMITTER:]
synonym: "PMS" RELATED [SUBMITTER:]
synonym: "polymethylstyrene" EXACT [SUBMITTER:]
synonym: "polymethylstyrenes" EXACT [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)" EXACT [SUBMITTER:]
synonym: "poly[1-(4-methylphenyl)ethylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-methylstyrene)" EXACT [SUBMITTER:]
synonym: "poly(1-methyl-4-ethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(4-methyl styrene)" EXACT [SUBMITTER:]
synonym: "(C9H10)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9383577 "Beilstein Registry Number"
xref: Beilstein:8402263 "Beilstein Registry Number"
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" EXACT [SUBMITTER:]
synonym: "poly(alpha-methyl styrene)" EXACT [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)" EXACT [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)" EXACT [SUBMITTER:]
synonym: "poly(1-iodo-4-vinylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C8H7I)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8971052 "Beilstein Registry Number"
xref: Beilstein:8971898 "Beilstein Registry Number"
is_a: CHEBI:53270

[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" EXACT [SUBMITTER:]
synonym: "PVB" EXACT [SUBMITTER:]
synonym: "polyvinyl benzoate" EXACT [SUBMITTER:]
synonym: "(C9H8O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10647783 "Beilstein Registry Number"
xref: Beilstein:10647784 "Beilstein Registry Number"
xref: Beilstein:10647786 "Beilstein Registry Number"
xref: Beilstein:10647789 "Beilstein Registry Number"
xref: Beilstein:10647788 "Beilstein Registry Number"
xref: Beilstein:10647790 "Beilstein Registry Number"
xref: Beilstein:10647785 "Beilstein Registry Number"
xref: Beilstein:10647787 "Beilstein Registry Number"
is_a: CHEBI:53242

[Term]
id: CHEBI:32028
name: poly(vinyl acetate)
def: "A polymer composed of repeating acetoxyethylene units." []
synonym: "Ethenyl acetate homopolymer" EXACT [ChemIDplus:]
synonym: "poly(1-acetoxyethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinyl acetate)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vinyl acetate polymer" EXACT [ChemIDplus:]
synonym: "Polyvinyl acetate" EXACT [KEGG COMPOUND:]
synonym: "PVAc" EXACT [ChEBI:]
synonym: "Poly(vinylacetate)" EXACT [ChemIDplus:]
synonym: "(C4H6O2)n" RELATED FORMULA [KEGG COMPOUND:]
xref: KEGG COMPOUND:C12282 "KEGG COMPOUND"
xref: ChemIDplus:9003-20-7 "CAS Registry Number"
xref: Beilstein:8757101 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9003-20-7 "CAS Registry Number"
xref: Beilstein:8192148 "Beilstein Registry Number"
xref: KEGG COMPOUND:9003-20-7 "CAS Registry Number"
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)" EXACT [SUBMITTER:]
synonym: "PvTPA" EXACT [SUBMITTER:]
synonym: "poly{1-[4-(diphenylamino)phenyl]ethylene}" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyvinyltriphenylamine" EXACT [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: "PEE" EXACT [SUBMITTER:]
synonym: "Polybutene" EXACT [ChemIDplus:]
synonym: "Poly-alpha-butylene" EXACT [ChemIDplus:]
synonym: "poly(1-ethylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(ethyl ethylene)" EXACT [SUBMITTER:]
synonym: "1-Butene, homopolymer" EXACT [ChemIDplus:]
synonym: "polyethyl ethylene" EXACT [SUBMITTER:]
synonym: "Polybutylene" EXACT [NIST Chemistry WebBook:]
synonym: "Poly(1-butene)" EXACT [ChemIDplus:]
synonym: "poly(but-1-ene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyethylethylene" EXACT [SUBMITTER:]
synonym: "(C4H8)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9993215 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9003-28-5 "CAS Registry Number"
xref: ChemIDplus:9003-28-5 "CAS Registry Number"
is_a: CHEBI:53242

[Term]
id: CHEBI:53571
name: poly(acrylonitrile)
def: "A polymer composed of repeating cyanoethylene units." []
synonym: "Acrylonitrile polymer" EXACT [ChemIDplus:]
synonym: "poly(1-cyanoethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyacrylonitrile" RELATED [SUBMITTER:]
synonym: "PAN" EXACT [SUBMITTER:]
synonym: "polyacrylonitrile" EXACT IUPAC_NAME [IUPAC:]
synonym: "Acrylonitrile homopolymer" EXACT [ChemIDplus:]
synonym: "(C3H3N)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:25014-41-9 "CAS Registry Number"
xref: Beilstein:8538132 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:25014-41-9 "CAS Registry Number"
xref: Beilstein:8389145 "Beilstein Registry Number"
xref: Beilstein:9253972 "Beilstein Registry Number"
is_a: CHEBI:53242

[Term]
id: CHEBI:53572
name: poly(vinyl butyral)
def: "A polymer composed of repeating (2-propyl-1,3-dioxane-4,6-diyl)methylene units." []
synonym: "polyvinylbutyral" EXACT [SUBMITTER:]
synonym: "poly(vinyl butyral)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly[(2-propyl-1,3-dioxane-4,6-diyl)methylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tpf-37" EXACT [ChemIDplus:]
synonym: "polyvinyl butyral" EXACT [SUBMITTER:]
synonym: "poly(vinylbutyral)" EXACT [SUBMITTER:]
synonym: "(C8H14O2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8757102 "Beilstein Registry Number"
xref: ChemIDplus:63148-65-2 "CAS Registry Number"
xref: ChemIDplus:81032-39-5 "CAS Registry Number"
is_a: CHEBI:53242

[Term]
id: CHEBI:53249
name: poly(vinylidene)
def: "A polymer composed of repeating -CR2-CR2- units." []
synonym: "poly(vinylidene)s" EXACT [SUBMITTER:]
synonym: "polyvinylidenes" EXACT [ChEBI:]
synonym: "polyvinylidene" EXACT [ChEBI:]
is_a: CHEBI:53226

[Term]
id: CHEBI:53250
name: poly(vinylene fluoride)
def: "A polymer composed of repeating 1,1-difluoroethyl units." []
synonym: "polyvinylidenefluoride" EXACT [SUBMITTER:]
synonym: "polyvinylenefluoride" EXACT [SUBMITTER:]
synonym: "poly(1,1-difluoroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(vinylidene fluoride)" EXACT [SUBMITTER:]
synonym: "polyvinylene difluoride" EXACT [ChemIDplus:]
synonym: "poly(vinylenefluoride)" EXACT [SUBMITTER:]
synonym: "Polyvinylidene fluoride" EXACT [ChemIDplus:]
synonym: "poly(vinylidenefluoride)" EXACT [SUBMITTER:]
synonym: "(C2H2F2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:11405848 "Beilstein Registry Number"
xref: ChemIDplus:24937-79-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:24937-79-9 "CAS Registry Number"
is_a: CHEBI:53249

[Term]
id: CHEBI:53251
name: poly(tetrafluoroethylene)
def: "A polymer composed of repeating tetrafluoroethyl groups." []
synonym: "Teflon" EXACT [SUBMITTER:]
synonym: "poly(tetrafluoroethene)" EXACT [SUBMITTER:]
synonym: "Fluoro-gold" EXACT [ChemIDplus:]
synonym: "Perfluoroethylene polymer" EXACT [ChemIDplus:]
synonym: "Poly(ethylene tetrafluoride)" EXACT [ChemIDplus:]
synonym: "polytetrafluoroethene" EXACT [SUBMITTER:]
synonym: "Politefum" EXACT INN [ChemIDplus:]
synonym: "Tetrafluoroethylene polymers" EXACT [NIST Chemistry WebBook:]
synonym: "Tetrafluoroethene polymer" EXACT [ChemIDplus:]
synonym: "Tetrafluoroethylene homopolymer" EXACT [ChemIDplus:]
synonym: "PTFE" EXACT [SUBMITTER:]
synonym: "Polytef" EXACT [ChemIDplus:]
synonym: "Polytetrafluoroethene" EXACT [ChemIDplus:]
synonym: "Ptfe" EXACT [NIST Chemistry WebBook:]
synonym: "Politefo" EXACT INN [ChemIDplus:]
synonym: "Tetrafluoroethylene polymer" EXACT [ChemIDplus:]
synonym: "polytetrafluoroethylene" EXACT [SUBMITTER:]
synonym: "Poly(tetrafluoroethylene)" EXACT [ChemIDplus:]
synonym: "poly(1,1,2,2-tetrafluoroethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Polytetrafluoroethylene" EXACT [ChemIDplus:]
synonym: "Fluorogold" EXACT [ChemIDplus:]
synonym: "Tetrafluoroethene homopolymer" EXACT [ChemIDplus:]
synonym: "(C2F4)n" RELATED FORMULA [ChEBI:]
xref: Patent:US2393967 "Patent"
xref: ChemIDplus:9002-84-0 "CAS Registry Number"
xref: Patent:US2230654 "Patent"
xref: Beilstein:10786328 "Beilstein Registry Number"
xref: Beilstein:8190081 "Beilstein Registry Number"
xref: Gmelin:600743 "Gmelin Registry Number"
xref: Beilstein:8677343 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9002-84-0 "CAS Registry Number"
xref: Patent:US2394243 "Patent"
xref: Patent:US2534058 "Patent"
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" EXACT [ChemIDplus:]
synonym: "poly(prop-1-ene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polypropylene" EXACT [SUBMITTER:]
synonym: "Polipropene 25" EXACT [ChemIDplus:]
synonym: "polypropene" EXACT [SUBMITTER:]
synonym: "poly(propene)" EXACT [SUBMITTER:]
synonym: "PP" EXACT [SUBMITTER:]
synonym: "poly(1-methylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C3H6)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9003-07-0 "CAS Registry Number"
xref: Beilstein:8190492 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9003-07-0 "CAS Registry Number"
is_a: CHEBI:53226

[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:]
xref: ChemIDplus:25038-57-7 "CAS Registry Number"
xref: Beilstein:8539470 "Beilstein Registry Number"
is_a: CHEBI:53225

[Term]
id: CHEBI:53725
name: poly(isobutylene)
def: "A polymer composed of repeating 1,1-dimethylethylene units." []
synonym: "Polyisobutene" EXACT [ChemIDplus:]
synonym: "polyisobutylene" EXACT [SUBMITTER:]
synonym: "poly(1,1-dimethylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Isobutene polymer" EXACT [ChemIDplus:]
synonym: "Isobutylene polymer" EXACT [ChemIDplus:]
synonym: "Poly(2-methylpropene)" EXACT [ChemIDplus:]
synonym: "butyl rubber" EXACT [SUBMITTER:]
synonym: "PIB" EXACT [SUBMITTER:]
synonym: "poly(2-methylpropene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "2-Methylpropene polymer" EXACT [ChemIDplus:]
synonym: "Poly(2-methyl-1-propene)" EXACT [ChemIDplus:]
synonym: "(C4H8)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8475528 "Beilstein Registry Number"
xref: Beilstein:8757103 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:9003-27-4 "CAS Registry Number"
xref: ChemIDplus:9003-27-4 "CAS Registry Number"
is_a: CHEBI:53225

[Term]
id: CHEBI:53253
name: poly(1,4-phenylene)s
def: "Polymers composed of sigma-bonded benzene or substituted benzene rings." []
synonym: "poly(phenylene)s" EXACT [SUBMITTER:]
synonym: "polyphenylenes" EXACT [ChEBI:]
synonym: "poly(1,4-phenylene)" RELATED [ChEBI:]
xref: Beilstein:9253079 "Beilstein Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:53254
name: poly(1,4-phenylene)
def: "A polymer composed of sigma-bonded unsubstituted phenyl groups." []
synonym: "poly(phenylene)" EXACT [SUBMITTER:]
synonym: "polyphenylene" EXACT [SUBMITTER:]
synonym: "poly(1,4-phenylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C6H4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53253

[Term]
id: CHEBI:53255
name: polyphenylene ethynylene
def: "A polymer composed of alternating phenylene and ethynediyl units." []
synonym: "polyphenylene ethynylenes" EXACT [ChEBI:]
synonym: "poly(phenylene ethynylene)s" EXACT [SUBMITTER:]
synonym: "poly(phenyleneethynylene)s" EXACT [SUBMITTER:]
synonym: "polyphenyleneethynylenes" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53256
name: poly(p-phenylene ethynylene)
def: "A polymer composed of repeating 4-ethynylphenyl groups." []
synonym: "poly(1,4-phenyleneethyne-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-phenyleneethynylene)" EXACT [SUBMITTER:]
synonym: "PPE" EXACT [SUBMITTER:]
synonym: "(C8H4)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53255

[Term]
id: CHEBI:53260
name: poly(phenylenevinylene)
def: "A polymer composed of alternating substitutued or unsubstituted phenylene and vinyl groups." []
synonym: "polyphenyleneacetylenes" EXACT [ChEBI:]
synonym: "polyphenylenevinylenes" EXACT [SUBMITTER:]
synonym: "poly(phenylenevinylene)s" EXACT [SUBMITTER:]
synonym: "poly(phenylene vinylene)" EXACT [SUBMITTER:]
synonym: "poly(phenylene acetylene)s" EXACT [ChEBI:]
synonym: "poly(phenyleneacetylene)s" EXACT [ChEBI:]
xref: Beilstein:11192608 "Beilstein Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:53261
name: poly(p-phenylenevinylene)
def: "A polymer composed of alternating unsubstituted phenyl and para-vinyl groups." []
synonym: "PPV" EXACT [SUBMITTER:]
synonym: "poly(p-phenyleneacetylene)" EXACT [ChEBI:]
synonym: "poly(p-phenylene vinylene)" EXACT [SUBMITTER:]
synonym: "poly[1,4-phenyleneethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(p-phenylene acetylene)" EXACT [ChEBI:]
synonym: "(C8H6)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8613573 "Beilstein Registry Number"
is_a: CHEBI:53260

[Term]
id: CHEBI:53356
name: poly[2,5-bis(cholestanoxy)-1,4-phenylenevinylene]
def: "A polymer composed of repeating 2,5-bis(cholestanoxy)-1,4-phenylenevinylene units." []
synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylenevinylene)" EXACT [SUBMITTER:]
synonym: "poly[2,5-bis(cholestanoxy)-1,4-phenylene vinylene]" EXACT [SUBMITTER:]
synonym: "poly(2,5-bis(cholestanoxy)-1,4-phenylene vinylene)" EXACT [SUBMITTER:]
synonym: "poly(BCHA-PPV)" EXACT [SUBMITTER:]
synonym: "poly[{2,5-bis[(3beta,5alpha)-cholestan-3-yloxy]-1,4-phenylene}ethene-1,2-diyl]" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C64H104O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53260

[Term]
id: CHEBI:53357
name: poly[2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene]
def: "A polymer composed of repeating 1-((2-ethylhexyl)oxy)-4-methoxy-2-vinylbenzene units." []
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]" EXACT [SUBMITTER:]
synonym: "poly(MEH-PPV)" EXACT [SUBMITTER:]
synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylenevinylene)" EXACT [SUBMITTER:]
synonym: "poly(2-methoxy-5-(2'-ethyl-hexyloxy)-p-phenylen evinylene)" EXACT [SUBMITTER:]
synonym: "(C17H24O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53260

[Term]
id: CHEBI:53264
name: poly(phosphazene)
def: "Polymers composed of repeating phosphazene (-PR2=N-) units." []
synonym: "polyphosphazenes" EXACT [ChEBI:]
synonym: "poly(phosphazene)s" EXACT [SUBMITTER:]
synonym: "polyphosphazene" EXACT [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53265
name: poly(dichlorophosphazene)
def: "A polymer composed of repeating dichlorophosphazene (-PCl2=N-) units." []
synonym: "Poly[nitrilo(dichlorophosphoranylidyne)]" EXACT [ChemIDplus:]
synonym: "Poly(dichlorophosphazene)" EXACT [ChemIDplus:]
synonym: "Dichlorophosphazine polymer" EXACT [ChemIDplus:]
synonym: "Phosphonitrile polymer" EXACT [ChemIDplus:]
synonym: "Poly(dichlorophosphonitrile)" EXACT [ChemIDplus:]
synonym: "poly[(dichlorophosphoranylylidene)nitrilo]" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphonitrilic chloride polymer" EXACT [ChemIDplus:]
synonym: "(Cl2NP)n" RELATED FORMULA [ChEBI:]
xref: Gmelin:81884 "Gmelin Registry Number"
xref: Beilstein:9614561 "Beilstein Registry Number"
xref: ChemIDplus:26085-02-9 "CAS Registry Number"
is_a: CHEBI:53264

[Term]
id: CHEBI:53281
name: poly(sulfone)
def: "A polymer composed of repeating units connected by sulfonyl (-SO2-) linkages." []
synonym: "polysulfone" EXACT [ChEBI:]
synonym: "poly(sulfone)s" EXACT [SUBMITTER:]
synonym: "polysulfones" EXACT [ChEBI:]
xref: Beilstein:9473672 "Beilstein Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:53282
name: poly(ether-sulfone)
def: "A polymer composed of units connected by alternating sulfonyl (-SO2-) and ether (-O-) linkages." []
synonym: "poly(ethersulfone)s" EXACT [SUBMITTER:]
synonym: "polyethersulfone" EXACT [ChEBI:]
synonym: "polyethersulfones" EXACT [ChEBI:]
is_a: CHEBI:53281

[Term]
id: CHEBI:53283
name: poly(thioether-sulfone)
def: "A polymer composed of units connected by alternating sulfonyl (-SO2-) and thioether (-S-) linkages." []
synonym: "polythioethersulfones" EXACT [ChEBI:]
synonym: "poly(thioethersulfone)s" EXACT [SUBMITTER:]
synonym: "poly(thioether sulfone)s" EXACT [SUBMITTER:]
is_a: CHEBI:53281

[Term]
id: CHEBI:53284
name: polyurethane
def: "A polymer composed of units connected by carbamate (-O-CO-NH-) linkages." []
synonym: "poly(carbamate)s" EXACT [SUBMITTER:]
synonym: "PUs" EXACT [SUBMITTER:]
synonym: "polycarbamates" EXACT [SUBMITTER:]
synonym: "poly(urethane)s" EXACT [SUBMITTER:]
synonym: "PURs" EXACT [SUBMITTER:]
synonym: "polyurethanes" EXACT [ChEBI:]
xref: Beilstein:9383964 "Beilstein Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:53288
name: poly(triphenylamine)
def: "A polymer composed of repeating N(Ph)3 units." []
synonym: "PTPA" EXACT [SUBMITTER:]
synonym: "poly[1,4-phenylene(phenylimino)-1,4-phenylene]" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(triphenyl amine)" EXACT [SUBMITTER:]
synonym: "polytriphenylamine" EXACT [SUBMITTER:]
synonym: "(C20H19N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53296
name: polythiourethane
def: "A polymer composed of units connected by thiourethane (-NH-C(=S)-O-) linkages." []
synonym: "PTUs" EXACT [SUBMITTER:]
synonym: "poly(thiourethane)s" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53312
name: polybenzoxazole
def: "A polymer composed of units connected by benzoxazole linkages." []
synonym: "poly(benzoxazole)s" EXACT [SUBMITTER:]
synonym: "poly(benzoxazole)" EXACT [SUBMITTER:]
synonym: "polybenzoxazoles" EXACT [SUBMITTER:]
synonym: "PSPBOs" EXACT [ChEBI:]
synonym: "PSPBO" EXACT [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53313
name: poly[(6,6'-bibenzoxazole)-2,2'-diyl-1,4-phenylene]
def: "A polymer 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: "(C22H16N2O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53312

[Term]
id: CHEBI:53314
name: polyfluorene
def: "A polymer composed of repeating substituted or unsubstituted fluorene units." []
synonym: "polyfluorenes" EXACT [ChEBI:]
synonym: "poly(fluorene)s" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53603
name: poly(2,7-fluorene)
def: "A polymer composed of repeating substituted or unsubstituted fluorene units linked at the 2- and 7-positions." []
synonym: "poly(2,7-fluorene)s" EXACT [ChEBI:]
is_a: CHEBI:53314

[Term]
id: CHEBI:53316
name: poly(fluorene-2,7-diyl)
def: "A polymer composed of repeating fluorene-2,7-diyl units." []
synonym: "poly(9H-fluorene-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C13H8)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53603

[Term]
id: CHEBI:53718
name: poly(9,9'-fluorene)
def: "A polymer composed of repeating substituted or unsubstituted fluorene units linked at the 9- and 9'-positions." []
synonym: "poly(9,9'-fluorene)s" EXACT [ChEBI:]
is_a: CHEBI:53314

[Term]
id: CHEBI:53347
name: poly(9,9'-dioctylfluorene)
def: "A polymer 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)" EXACT [SUBMITTER:]
synonym: "poly(9,9'-dioctylfluorene)" EXACT [ChEBI:]
synonym: "PDOF" EXACT [SUBMITTER:]
synonym: "PFO" EXACT [SUBMITTER:]
synonym: "(C29H40)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10239783 "Beilstein Registry Number"
is_a: CHEBI:53718

[Term]
id: CHEBI:53315
name: poly[9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene dibromide]
def: "A polymer composed of repeating trimethyl(6-{2-phenyl-9-[6-(trimethylazaniumyl)hexyl]-9H-fluoren-9-yl}hexyl)azanium dibromideyl}hexyl)azanium units." []
synonym: "PFP" EXACT [SUBMITTER:]
synonym: "poly(9,9-bis((6'-N,N,N-trimethylammonium)hexyl)fluorenylene phenylene) dibromide" EXACT [SUBMITTER:]
synonym: "(C37H52Br2N2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53718

[Term]
id: CHEBI:53318
name: polyalkenylene
def: "A polymer containing exclusively alkenylene (alkene-alpha,omega-diyl) units. A polymer of the form [-CH=CH-(CH2)m-]n." []
synonym: "polyalkenylenes" EXACT [SUBMITTER:]
synonym: "poly(alkenylene)s" EXACT [SUBMITTER:]
synonym: "poly(alkenylene)" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53319
name: polybutadiene
def: "A polymer generated from the monomer 1,3-butadiene." []
synonym: "PBD" EXACT [SUBMITTER:]
synonym: "poly(butadiene)s" EXACT [SUBMITTER:]
synonym: "PB" EXACT [SUBMITTER:]
synonym: "polybutadienes" EXACT [SUBMITTER:]
xref: Beilstein:9116189 "Beilstein Registry Number"
xref: Beilstein:8388552 "Beilstein Registry Number"
is_a: CHEBI:53318

[Term]
id: CHEBI:53320
name: poly(1,3-butadiene)
def: "A polymer composed of repeating but-2-ene-1,4-diyl units." []
synonym: "poly(buta-1,3-diene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Butadiene oligomer" EXACT [ChemIDplus:]
synonym: "Polybutadiene" EXACT [ChemIDplus:]
synonym: "Poly-1,3-butadiene" EXACT [ChemIDplus:]
synonym: "1,4-Polybutadiene" EXACT [NIST Chemistry WebBook:]
synonym: "1,3-Butadiene, polymers" EXACT [ChemIDplus:]
synonym: "Butadiene homopolymer" EXACT [ChemIDplus:]
synonym: "Butadiene polymer" EXACT [ChemIDplus:]
synonym: "1,3-Butadiene, homopolymer" EXACT [ChemIDplus:]
synonym: "poly(but-2-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4H6)n" RELATED FORMULA [ChEBI:]
xref: NIST Chemistry WebBook:9003-17-2 "CAS Registry Number"
xref: ChemIDplus:9003-17-2 "CAS Registry Number"
xref: Beilstein:10524702 "Beilstein Registry Number"
is_a: CHEBI:53319

[Term]
id: CHEBI:53564
name: poly(vinylethylene)
def: "A polymer composed of repeating 1-vinylethylene units." []
synonym: "1,2-polybutadiene" EXACT [SUBMITTER:]
synonym: "poly(1-vinylethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(1,2-butadiene)" EXACT [ChEBI:]
synonym: "(C4H6)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10526584 "Beilstein Registry Number"
xref: Beilstein:9754535 "Beilstein Registry Number"
xref: Beilstein:9991846 "Beilstein Registry Number"
is_a: CHEBI:53319

[Term]
id: CHEBI:53331
name: polyacetylene
def: "A polymer prepared from substituted or unsubstituted acetylene (ethyne) units." []
synonym: "polyacetylenes" EXACT [SUBMITTER:]
synonym: "poly(acetylene)s" EXACT [SUBMITTER:]
synonym: "polyvinylene" RELATED [ChEBI:]
synonym: "poly(vinylene)" RELATED [ChEBI:]
synonym: "polyvinylenes" EXACT [ChEBI:]
xref: Beilstein:9186008 "Beilstein Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:53332
name: poly(diacetylene)
def: "Polymers composed of repeating substituted or unsubstituted but-1-en-3-yne units." []
synonym: "polydiacetylene" EXACT [ChEBI:]
synonym: "poly(diacetylene)s" EXACT [SUBMITTER:]
synonym: "polydiacetylenes" EXACT [SUBMITTER:]
synonym: "(C4R2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53331

[Term]
id: CHEBI:53344
name: poly(diiododiacetylene)
def: "A polymer composed of repeating 1,2-diiodobut-1-en-3-yne units." []
synonym: "PIDA" EXACT [SUBMITTER:]
synonym: "polydiiododiacetylene" EXACT [SUBMITTER:]
synonym: "poly(1,2-diiodobut-1-en-3-yne-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C4I2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:11421733 "Beilstein Registry Number"
xref: Beilstein:11520113 "Beilstein Registry Number"
is_a: CHEBI:53332

[Term]
id: CHEBI:53540
name: poly(ethene-1,2-diyl)
def: "A polymer composed of repeating ethene units." []
synonym: "polyacetylene" RELATED [SUBMITTER:]
synonym: "poly(vinylene)" RELATED [SUBMITTER:]
synonym: "poly(ethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyvinylene" RELATED [SUBMITTER:]
synonym: "(C2H2)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8475681 "Beilstein Registry Number"
xref: Beilstein:9186008 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:25067-58-7 "CAS Registry Number"
xref: ChemIDplus:25067-58-7 "CAS Registry Number"
is_a: CHEBI:53331

[Term]
id: CHEBI:55309
name: poly(2,5-furylene vinylene)
def: "A polymer composed of repeating 2-ethenylfuran units." []
synonym: "poly(furylene vinylene)" EXACT [SUBMITTER:]
synonym: "poly(furylenevinylene)" EXACT [SUBMITTER:]
synonym: "poly(furan-2,5-diylethene-1,2-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "PFV" EXACT [SUBMITTER:]
synonym: "(C6H4O)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53331

[Term]
id: CHEBI:53371
name: omega-hydroxypoly(furan-2,5-diylmethylene)
def: "A polymer composed of repeating 2-methylfuran units and terminated with a hydroxy group at the methylene end." []
synonym: "PFA" EXACT [SUBMITTER:]
synonym: "poly(furfurylalcohol)" EXACT [SUBMITTER:]
synonym: "polyfurfuryl alcohol" EXACT [SUBMITTER:]
synonym: "poly-furfuryl alcohol" EXACT [SUBMITTER:]
synonym: "PFFA" EXACT [SUBMITTER:]
synonym: "poly(furfuryl alcohol)" EXACT [ChEBI:]
synonym: "omega-hydroxypoly(furan-2,5-diylmethylene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "H(C5H4O)nHO" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2" RELATED InChI [ChEBI:]
synonym: "InChIKey=XPFVYQJUAUNWIW-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53404
name: poly(alkylene vinylene)
def: "A polymer with the general formula (-CR2-CR=C(R)CR2-)n where R=H or an alkyl group." []
synonym: "polyalkylenevinylenes" EXACT [SUBMITTER:]
synonym: "polyalkylene vinylenes" EXACT [SUBMITTER:]
synonym: "polyalkylene vinylene" EXACT [ChEBI:]
synonym: "polyalkylenevinylene" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53405
name: poly(isoprene)
def: "A polymer composed of repeating 2-methylbut-2-ene units." []
synonym: "polyisoprenes" EXACT [ChEBI:]
synonym: "Rubber" EXACT [ChemIDplus:]
synonym: "poly(isoprene)s" EXACT [SUBMITTER:]
synonym: "Polyisoprene" EXACT [ChemIDplus:]
synonym: "poly(1-methylbut-1-ene-1,4-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "Natural rubber" EXACT [ChemIDplus:]
synonym: "polyisoprene" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C5H8)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9006-04-6 "CAS Registry Number"
xref: Beilstein:8387995 "Beilstein Registry Number"
xref: Beilstein:9546571 "Beilstein Registry Number"
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:]
xref: Beilstein:10767314 "Beilstein Registry Number"
is_a: CHEBI:53405

[Term]
id: CHEBI:53418
name: poly(norbornene)
def: "A polymer composed of repeating substituted or unsubstituted vinylcyclopentane units." []
synonym: "polynorbornene" EXACT [ChEBI:]
synonym: "poly(norbornene)s" EXACT [SUBMITTER:]
synonym: "polynorbornenes" EXACT [SUBMITTER:]
xref: Beilstein:10059226 "Beilstein Registry Number"
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:]
xref: Beilstein:9473041 "Beilstein Registry Number"
is_a: CHEBI:53418

[Term]
id: CHEBI:53414
name: poly(metallocene)
def: "A polymer containing metal-eta5-cyclopentadienyl linkages." []
synonym: "poly(metallocene)s" EXACT [SUBMITTER:]
synonym: "polymetallocene" EXACT [SUBMITTER:]
synonym: "polymetallocenes" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53415
name: poly(ferrocenylene)
def: "A polymetallocene composed of repeating bis(eta5-cyclopentadienyl)iron units." []
synonym: "polyferrocenes" EXACT [SUBMITTER:]
synonym: "poly(ferrocene)" EXACT [SUBMITTER:]
synonym: "poly(ferrocene)s" EXACT [SUBMITTER:]
synonym: "polyferrocenylenes" EXACT [SUBMITTER:]
synonym: "polyferrocene" EXACT [SUBMITTER:]
synonym: "polyferrocenylene" EXACT [ChEBI:]
synonym: "poly(ferrocenylene)s" EXACT [SUBMITTER:]
synonym: "(C10H8Fe)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53414

[Term]
id: CHEBI:53428
name: poly(xylylviologen)
def: "A polymer composed of repeating 1-[(4-methylphenyl)methyl]-4-(pyridin-1-ium-4-yl)pyridin-1-ium units." []
synonym: "poly(methylene-1,4-phenylenemethylene-4,4'-bipyridinium-1,1'-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyxylylviologen" EXACT [SUBMITTER:]
synonym: "PXV" EXACT [SUBMITTER:]
synonym: "(C20H22N2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997
is_a: CHEBI:53368

[Term]
id: CHEBI:53591
name: polycarbazole
def: "A polymer composed of linked carbazole units." []
synonym: "poly(carbazole)s" EXACT [SUBMITTER:]
synonym: "polycarbazoles" EXACT [SUBMITTER:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53592
name: poly(3,6-carbazole)
def: "A polymer composed of repeating 3,6-linked substituted or unsubstituted carbazole units." []
synonym: "poly(3,6-carbazole)s" EXACT [ChEBI:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53593
name: poly(carbazole-3,6-diyl)
def: "A polymer composed of repeating 3,6-linked carbazole units." []
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:53594
name: poly(2,7-carbazole)
def: "A polymer composed of repeating 2,7-linked substituted or unsubstituted carbazole units." []
synonym: "poly(2,7-carbazole)s" EXACT [ChEBI:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53595
name: poly(carbazole-2,7-diyl)
def: "A polymer composed of repeating 2,7-linked carbazole units." []
synonym: "poly(9H-carbazole-2,7-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(2,7-carbazole)" RELATED [ChEBI:]
synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53594

[Term]
id: CHEBI:53596
name: poly(1,8-carbazole)
def: "A polymer composed of repeating 1,8-linked substituted or unsubstituted carbazole units." []
synonym: "poly(1,8-carbazole)s" EXACT [ChEBI:]
synonym: "1,8-polycarbazoles" EXACT [SUBMITTER:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53597
name: poly(carbazole-1,8-diyl)
def: "A polymer composed of repeating 1,8-linked carbazole units." []
synonym: "poly(9H-carbazole-1,8-diyl)" EXACT IUPAC_NAME [IUPAC:]
synonym: "1,8-polycarbazole" EXACT [SUBMITTER:]
synonym: "(C12H7N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53596

[Term]
id: CHEBI:53598
name: poly(3,9-carbazole)
def: "A polymer composed of repeating 3,9-linked substituted or unsubstituted carbazole units." []
synonym: "poly(3,9-carbazole)s" EXACT [ChEBI:]
synonym: "3,9-polycarbazoles" EXACT [SUBMITTER:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53599
name: poly(2,9-carbazole)
def: "A polymer composed of repeating 2,9-linked substituted or unsubstituted carbazole units." []
synonym: "poly(2,9-carbazole)s" EXACT [ChEBI:]
synonym: "2,9-polycarbazoles" EXACT [SUBMITTER:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53601
name: poly(indolo[3,2-b]carbazole)
def: "A polymer composed of repeating substituted or unsubstituted indolo[3,2-b]carbazole units." []
synonym: "polyindolo[3,2-b]carbazoles" EXACT [SUBMITTER:]
synonym: "poly(indolo[3,2-b]carbazole)s" EXACT [ChEBI:]
is_a: CHEBI:53591

[Term]
id: CHEBI:53567
name: poly(divinylbenzene)
def: "A polymer composed of repeating phenylenediethylene units." []
synonym: "PDVB" EXACT [SUBMITTER:]
synonym: "polydivinylbenzene" EXACT [SUBMITTER:]
xref: Beilstein:10241600 "Beilstein Registry Number"
xref: Beilstein:10241599 "Beilstein Registry Number"
xref: Beilstein:10241601 "Beilstein Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:53568
name: poly(p-divinylbenzene)
def: "A polymer composed of repeating p-phenylenediethylene units." []
synonym: "poly(1,4-divinylbenzene)" EXACT [SUBMITTER:]
synonym: "poly(para-divinylbenzene)" EXACT [SUBMITTER:]
synonym: "poly(1,4-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H10)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:11140986 "Beilstein Registry Number"
is_a: CHEBI:53567

[Term]
id: CHEBI:53569
name: poly(o-divinylbenzene)
def: "A polymer composed of repeating o-phenylenediethylene units." []
synonym: "poly(ortho-divinylbenzene)" EXACT [SUBMITTER:]
synonym: "Poly(divinylbenzene)" EXACT [ChemIDplus:]
synonym: "poly(1,2-divinylbenzene)" EXACT [ChEBI:]
synonym: "poly(1,2-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H10)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9003-69-4 "CAS Registry Number"
is_a: CHEBI:53567

[Term]
id: CHEBI:53570
name: poly(m-divinylbenzene)
def: "A polymer composed of repeating m-phenylenediethylene units." []
synonym: "poly(1,3-diethenylbenzene)" EXACT IUPAC_NAME [IUPAC:]
synonym: "poly(meta-divinylbenzene)" EXACT [SUBMITTER:]
synonym: "poly(1,3-divinylbenzene)" EXACT [ChEBI:]
synonym: "(C10H10)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10521968 "Beilstein Registry Number"
is_a: CHEBI:53567

[Term]
id: CHEBI:53573
name: poly[B-(methylamino)borazine]
def: "A polymer composed of repeating (methylimino)[6-(methylamino)borazine-2,4-diyl]units." []
synonym: "polyMAB" EXACT [SUBMITTER:]
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:53672
name: poly(2,7-carbozolene vinylene)
def: "A polymer composed of repeating 2,7-diethenyl-9H-carbazole units." []
synonym: "(C16H11N)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53707
name: polyisocyanide
def: "A polymer composed of repeating substituted or unsubstituted methanimine units." []
synonym: "poly(isocyanide)s" EXACT [SUBMITTER:]
synonym: "polyisocyanides" EXACT [SUBMITTER:]
synonym: "(CNR)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:53708
name: poly(isocyanide)
def: "A polymer composed of repeating methanimine units." []
synonym: "(CHN)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:11044375 "Beilstein Registry Number"
xref: Beilstein:11044376 "Beilstein Registry Number"
is_a: CHEBI:53707

[Term]
id: CHEBI:53714
name: poly(L-isocyanolalanyl-L-alanine methyl ester)
def: "A polymer composed of repeating methyl (2S)-2-[(2S)-2-(methylideneamino)propanamido]propanoate units." []
synonym: "LL-PIAA" EXACT [SUBMITTER:]
synonym: "(C8H12N2O3)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53707

[Term]
id: CHEBI:53724
name: poly(chloroprene)
def: "A polymer composed of repeating (2Z)-2-chlorobut-2-ene-1,4-diyl units." []
synonym: "Poly(2-chlorobutadiene)" EXACT [ChemIDplus:]
synonym: "1,4-cis-Poly(chloropene)" EXACT [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: "neoprene" EXACT [SUBMITTER:]
synonym: "polychloroprene" EXACT [SUBMITTER:]
synonym: "2-Chloro-1,3-butadiene polymer" EXACT [ChemIDplus:]
synonym: "trans-1,4-Polychloroprene" EXACT [ChemIDplus:]
synonym: "Poly(2-chloro-1,3-butadiene)" EXACT [ChemIDplus:]
synonym: "(C4H5Cl)n" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:9010-98-4 "CAS Registry Number"
is_a: CHEBI:37997

[Term]
id: CHEBI:55315
name: poly(N,N'-methylenebisacrylamide)
def: "A polymer composed of N-(propanamidomethyl)propanamide units." []
synonym: "poly[(1-oxopropane-1,3-diyl)iminomethanediylimino(1-oxopropane-1,3-diyl)]" EXACT IUPAC_NAME [IUPAC:]
synonym: "polyMBA" EXACT [SUBMITTER:]
synonym: "PMBA" EXACT [SUBMITTER:]
synonym: "C7H12N2O2" RELATED FORMULA [ChEBI:]
synonym: "(C7H12N2O2)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:37997

[Term]
id: CHEBI:51026
name: macrocycle
def: "A cyclic macromolecule." []
synonym: "Makrocyclen" EXACT [ChEBI:]
synonym: "makrocyclische Verbindungen" EXACT [ChEBI:]
synonym: "macrocycle" EXACT IUPAC_NAME [IUPAC:]
synonym: "makrozyklische Verbindungen" EXACT [ChEBI:]
synonym: "macrocycles" EXACT [ChEBI:]
synonym: "Makrozyklen" EXACT [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" EXACT [ChEBI:]
synonym: "Cucurbiturile" EXACT [ChEBI:]
synonym: "cucurbituriles" EXACT [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" EXACT [SUBMITTER:]
synonym: "aza macrocyclic compound" EXACT [SUBMITTER:]
synonym: "azamacrocycles" EXACT [ChEBI:]
synonym: "aza macrocycle" EXACT [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" EXACT [SUBMITTER:]
synonym: "triazamacrocycles" EXACT [ChEBI:]
synonym: "triaza macrocycle" EXACT [SUBMITTER:]
synonym: "tri-aza macrocycle" EXACT [SUBMITTER:]
synonym: "triaza-macrocyclic compound" EXACT [SUBMITTER:]
is_a: CHEBI:52898

[Term]
id: CHEBI:51331
name: molecular knot
synonym: "knotane" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:51338
name: dendrimer
def: "A highly branched macromolecule." []
synonym: "dendritic macromolecule" EXACT [ChEBI:]
synonym: "dendron" EXACT [ChEBI:]
synonym: "dendron polymer" EXACT [ChEBI:]
synonym: "dendritic polymer" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53178
name: heteropolymer molecule
def: "A macromolecule derived from two or more species of (real, implicit or hypothetical) monomer." []
synonym: "heteropolymer" EXACT [ChEBI:]
synonym: "heteropolymers" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53199
name: poly(amido amine)
def: "A polymer composed of amino (-NH2) and amido  (-C(=O)NH-) units." []
synonym: "polyamidoamine" EXACT [ChEBI:]
synonym: "PAMAM" EXACT [ChEBI:]
synonym: "poly(amidoamine)" EXACT [ChEBI:]
synonym: "poly(amido-amine)" EXACT [ChEBI:]
is_a: CHEBI:53178

[Term]
id: CHEBI:53310
name: copolymer
def: "A polymer derived from two species of monomer." []
synonym: "co-polymers" EXACT [SUBMITTER:]
synonym: "co-polymer" EXACT [SUBMITTER:]
synonym: "copolymers" EXACT [SUBMITTER:]
is_a: CHEBI:53178

[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 co-polymer" EXACT [SUBMITTER:]
synonym: "block copolymers" EXACT [ChEBI:]
synonym: "block co-polymers" EXACT [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" EXACT [ChEBI:]
synonym: "di-block co-polymers" EXACT [ChEBI:]
synonym: "di-block copolymers" EXACT [ChEBI:]
synonym: "di-block co-polymer" EXACT [SUBMITTER:]
synonym: "di-block copolymer" EXACT [SUBMITTER:]
xref: Beilstein:10763624 "Beilstein Registry Number"
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)" EXACT [SUBMITTER:]
synonym: "PM-block-PS" EXACT [SUBMITTER:]
synonym: "polymethylene-b-polystyrene" EXACT [ChEBI:]
synonym: "PM-b-PS" EXACT [SUBMITTER:]
synonym: "polymethylene-block-polystyrene" EXACT [SUBMITTER:]
synonym: "poly(methylene-b-styrene)" EXACT [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" EXACT [SUBMITTER:]
synonym: "polystyrene-b-poly(ethylene glycol)" EXACT [SUBMITTER:]
synonym: "polystyrene-block-poly(ethylene oxide)" EXACT [SUBMITTER:]
synonym: "PEO-PSS" EXACT [SUBMITTER:]
synonym: "polystyrene-b-poly(ethylene oxide)" EXACT [SUBMITTER:]
synonym: "PSS-PEG" EXACT [SUBMITTER:]
synonym: "PEG-b-PSS" EXACT [SUBMITTER:]
synonym: "PEO-b-PSS" EXACT [SUBMITTER:]
synonym: "PSS-b-PEO" EXACT [SUBMITTER:]
synonym: "poly(ethylene glycol)-b-polystyrene" EXACT [SUBMITTER:]
synonym: "PSS-b-PEG" EXACT [SUBMITTER:]
synonym: "polystyrene-block-poly(ethylene glycol)" EXACT [SUBMITTER:]
synonym: "PEG-PSS" EXACT [SUBMITTER:]
synonym: "poly(ethylene glycol)-block-polystyrene" EXACT [SUBMITTER:]
synonym: "poly(ethylene oxide)-b-polystyrene" EXACT [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" EXACT [SUBMITTER:]
synonym: "poly(acrylic acid)-b-polystyrene" EXACT [SUBMITTER:]
synonym: "polystyrene-b-poly(acrylic acid)" EXACT [SUBMITTER:]
synonym: "PAA-b-PSS" EXACT [SUBMITTER:]
synonym: "PSS-PAA" EXACT [SUBMITTER:]
synonym: "PSS-b-PAA" EXACT [SUBMITTER:]
synonym: "PAA-block-PSS" EXACT [SUBMITTER:]
synonym: "PAA-PSS" EXACT [SUBMITTER:]
synonym: "poly(acrylic acid)-block-polystyrene" EXACT [SUBMITTER:]
xref: Beilstein:10420126 "Beilstein Registry Number"
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)" EXACT [SUBMITTER:]
synonym: "PMMA-b-PS" EXACT [SUBMITTER:]
synonym: "PS-b-PMMA" EXACT [SUBMITTER:]
synonym: "PS-block-PMMA" EXACT [SUBMITTER:]
synonym: "polystyrene-block-poly(methyl methacrylate)" EXACT [SUBMITTER:]
synonym: "PMMA-block-PS" EXACT [SUBMITTER:]
synonym: "poly(styrene)-block-poly(methyl methacrylate)" EXACT [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" EXACT [SUBMITTER:]
synonym: "PS-block-PNIPAm" EXACT [SUBMITTER:]
synonym: "poly(styrene)-b-poly(N-isopropylacrylamide)" EXACT [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-block-poly(styrene)" EXACT [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-b-polystyrene" EXACT [SUBMITTER:]
synonym: "PNIPAm-b-PS" EXACT [SUBMITTER:]
synonym: "PS-b-PNIPAm" EXACT [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-b-poly(styrene)" EXACT [SUBMITTER:]
synonym: "polystyrene-b-poly(N-isopropylacrylamide)" EXACT [SUBMITTER:]
synonym: "poly(styrene)-block-poly(N-isopropylacrylamide)" EXACT [SUBMITTER:]
synonym: "poly(N-isopropylacrylamide)-block-polystyrene" EXACT [SUBMITTER:]
xref: Beilstein:10765391 "Beilstein Registry Number"
xref: Beilstein:10765390 "Beilstein Registry Number"
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)" EXACT [SUBMITTER:]
synonym: "deuterated poly(styrene)-b-poly(methyl acrylate)" EXACT [SUBMITTER:]
synonym: "poly(methyl acrylate)-b-deuterated poly(styrene)" EXACT [SUBMITTER:]
synonym: "deuterated polystyrene-b-poly(methyl acrylate)" EXACT [SUBMITTER:]
synonym: "poly(deuterated styrene-b-methyl acrylate)" EXACT [SUBMITTER:]
synonym: "PMA-block-dPS" EXACT [SUBMITTER:]
synonym: "dPS-b-PMA" EXACT [SUBMITTER:]
synonym: "poly(methyl acrylate-b-deuterated styrene)" EXACT [SUBMITTER:]
synonym: "PMA-b-dPS" EXACT [SUBMITTER:]
synonym: "poly(methyl acrylate)-b-deuterated-polystyrene" EXACT [SUBMITTER:]
synonym: "dPS-block-PMA" EXACT [SUBMITTER:]
synonym: "poly(methyl acrylate)-block-deuterated-polystyrene" EXACT [SUBMITTER:]
synonym: "deuterated poly(styrene)-block-poly(methyl acrylate)" EXACT [SUBMITTER:]
synonym: "poly(deuterated styrene-block-methyl acrylate)" EXACT [SUBMITTER:]
synonym: "deuterated polystyrene-block-poly(methyl acrylate)" EXACT [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" EXACT [SUBMITTER:]
synonym: "methoxypoly(ethylene glycol)--block-poly(glycerol monomethacrylate)" EXACT [SUBMITTER:]
synonym: "MPEG-b-PGMA" EXACT [SUBMITTER:]
synonym: "PGMA-b-MPEG" EXACT [SUBMITTER:]
synonym: "MPEG-block-PGMA" EXACT [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" EXACT [SUBMITTER:]
synonym: "polystyrene-b-poly(2-vinylpyridine)" EXACT [SUBMITTER:]
synonym: "poly(2-vinylpyridine)-b-polystyrene" EXACT [SUBMITTER:]
synonym: "P2VP-block-PS" EXACT [SUBMITTER:]
synonym: "poly(2-vinylpyridine)-block-polystyrene" EXACT [SUBMITTER:]
synonym: "PS-block-P2VP" EXACT [SUBMITTER:]
synonym: "P2VP-b-PS" EXACT [SUBMITTER:]
xref: Beilstein:9844167 "Beilstein Registry Number"
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-polymer" EXACT [SUBMITTER:]
synonym: "tri-block co-polymers" EXACT [ChEBI:]
synonym: "tri-block copolymer" EXACT [SUBMITTER:]
synonym: "triblock copolymers" EXACT [ChEBI:]
synonym: "tri-block copolymers" EXACT [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" EXACT [SUBMITTER:]
synonym: "PEO-b-PPO-b-PEO" EXACT [SUBMITTER:]
synonym: "poloxamers" EXACT [SUBMITTER:]
synonym: "pluronics" EXACT [SUBMITTER:]
synonym: "poloxamer" EXACT [SUBMITTER:]
xref: Beilstein:8196769 "Beilstein Registry Number"
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" EXACT [SUBMITTER:]
synonym: "Ethylene glycol-propylene glycol block copolymer" EXACT [ChemIDplus:]
synonym: "Propylene oxide ethylene oxide block polymer" EXACT [ChemIDplus:]
synonym: "Polyoxypropylene-polyoxyethylene block copolymer" EXACT [ChemIDplus:]
synonym: "Block polyethylene-polypropylene glycol" EXACT [ChemIDplus:]
synonym: "Poloxamer" EXACT INN [ChemIDplus:]
synonym: "Block polyoxyethylene-polyoxypropylene" EXACT [ChemIDplus:]
synonym: "InChI=1/C7H16O4/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3" EXACT InChI [ChEBI:]
synonym: "InChIKey=OQNWUUGFAWNUME-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:106392-12-5 "CAS Registry Number"
xref: Beilstein:10779434 "Beilstein Registry Number"
is_a: CHEBI:53514
relationship: has_role CHEBI:38828

[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" EXACT [SUBMITTER:]
synonym: "poly(styrene)-b-poly(butadiene)-b-poly(styrene)" EXACT [SUBMITTER:]
synonym: "polystyrene-b-polybutadiene-b-polystyrene" EXACT [SUBMITTER:]
synonym: "PS-block-PBD-block-PS" EXACT [SUBMITTER:]
synonym: "PS-b-PBD-b-PS" EXACT [SUBMITTER:]
xref: Beilstein:10523612 "Beilstein Registry Number"
is_a: CHEBI:53513

[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" EXACT [ChEBI:]
synonym: "statistical copolymers" EXACT [ChEBI:]
synonym: "statistical co-polymer" EXACT [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" EXACT [ChEBI:]
synonym: "alternating co-polymer" EXACT [SUBMITTER:]
synonym: "alternating co-polymers" EXACT [ChEBI:]
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" EXACT [SUBMITTER:]
synonym: "graft co-polymers" EXACT [ChEBI:]
synonym: "graft copolymers" EXACT [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" EXACT [ChEBI:]
synonym: "periodic co-polymer" EXACT [SUBMITTER:]
synonym: "periodic copolymers" EXACT [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" EXACT [ChEBI:]
synonym: "random co-polymer" EXACT [SUBMITTER:]
synonym: "random copolymers" EXACT [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)" EXACT [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)" EXACT [SUBMITTER:]
synonym: "poly(m-phenylene vinylene-co-2,5-dioctyloxy-p-phenylene vinylene)" EXACT [SUBMITTER:]
synonym: "poly(PmPV-DOctOPV)" EXACT [SUBMITTER:]
xref: Beilstein:8896722 "Beilstein Registry Number"
xref: Beilstein:9253836 "Beilstein Registry Number"
xref: Beilstein:8898186 "Beilstein Registry Number"
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" EXACT [SUBMITTER:]
synonym: "poly(st-co-MAA)" EXACT [SUBMITTER:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53682
name: nafion
def: "An ionomer 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" EXACT [ChemIDplus:]
synonym: "tetrafluoroethylene-perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid copolymer" EXACT [SUBMITTER:]
synonym: "Nafion-H" EXACT [SUBMITTER:]
synonym: "Tetrafluoroethylene-perfluoro(2-(2-sulfonylethoxy)propyl vinyl ether) copolymer" EXACT [ChemIDplus:]
synonym: "Poly(perfluoro-3,6-dioxa-4-methyl-7-octenesulfonic acid-co-tetrafluoroethene)" EXACT [ChemIDplus:]
xref: Beilstein:8195139 "Beilstein Registry Number"
xref: ChemIDplus:31175-20-9 "CAS Registry Number"
is_a: CHEBI:53681
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" EXACT [SUBMITTER:]
synonym: "polyfluorene-co-polyphenylene" EXACT [SUBMITTER:]
synonym: "polyfluorene-co-polyphenylenes" EXACT [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)" EXACT [SUBMITTER:]
synonym: "poly(MA-co-MBA)" EXACT [SUBMITTER:]
synonym: "poly(methacrylic acid-co-N,N'-methylenebisacrylamide)" EXACT [SUBMITTER:]
synonym: "C11H18N2O4" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53310

[Term]
id: CHEBI:53194
name: polyaniline
def: "Polymers prepared from aniline or a substituted aniline." []
is_a: CHEBI:33839

[Term]
id: CHEBI:53195
name: leucoemeraldine
def: "A polymer composed of aniline units connected by amine bonds." []
synonym: "(C6H6N)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:10422130 "Beilstein Registry Number"
xref: Beilstein:9039743 "Beilstein Registry Number"
xref: Beilstein:9993665 "Beilstein Registry Number"
xref: Beilstein:10422132 "Beilstein Registry Number"
xref: Beilstein:11018435 "Beilstein Registry Number"
xref: Beilstein:10422131 "Beilstein Registry Number"
is_a: CHEBI:53194

[Term]
id: CHEBI:53196
name: pernigraniline
def: "A polymer composed of aniline units connected by imine bonds." []
xref: Beilstein:10422128 "Beilstein Registry Number"
xref: Beilstein:10653610 "Beilstein Registry Number"
xref: Beilstein:10422127 "Beilstein Registry Number"
xref: Beilstein:10422133 "Beilstein Registry Number"
xref: Beilstein:8226899 "Beilstein Registry Number"
xref: Beilstein:10422135 "Beilstein Registry Number"
xref: Beilstein:9318608 "Beilstein Registry Number"
xref: Beilstein:10422129 "Beilstein Registry Number"
is_a: CHEBI:53194

[Term]
id: CHEBI:53198
name: poly(aniline)
def: "A polymer composed of repeating imino-1,4-phenylene units." []
synonym: "PANI" EXACT [ChEBI:]
synonym: "poly(aniline)" EXACT [NIST Chemistry WebBook:]
synonym: "polyaniline" EXACT [ChEBI:]
xref: Beilstein:8477004 "Beilstein Registry Number"
xref: Beilstein:8473534 "Beilstein Registry Number"
xref: NIST Chemistry WebBook:25233-30-1 "CAS Registry Number"
is_a: CHEBI:53194

[Term]
id: CHEBI:53197
name: emeraldine
def: "A polymer composed of aniline units linked by alternating imine and amine bonds." []
synonym: "emeraldine base" EXACT [ChEBI:]
synonym: "EB" EXACT [ChEBI:]
synonym: "emeraldine-base" EXACT [ChEBI:]
xref: Beilstein:7348573 "Beilstein Registry Number"
xref: Beilstein:8229914 "Beilstein Registry Number"
xref: Beilstein:9385261 "Beilstein Registry Number"
xref: Beilstein:9796827 "Beilstein Registry Number"
xref: Beilstein:11050095 "Beilstein Registry Number"
is_a: CHEBI:53194

[Term]
id: CHEBI:53723
name: poly(2-methoxyaniline-5-sulfonic acid)
def: "A polymer composed of repeating (2-methoxy-5-sulfo-1,4-phenylene)imino units." []
synonym: "poly[(2-methoxy-5-sulfo-1,4-phenylene)imino]" EXACT IUPAC_NAME [IUPAC:]
synonym: "PMAS" EXACT [SUBMITTER:]
synonym: "(C7H7NO4S)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:9691970 "Beilstein Registry Number"
is_a: CHEBI:53194

[Term]
id: CHEBI:53201
name: polycarbonate
def: "A polymer with functional groups linked by carbonate (-O-(C=O)-O-) groups." []
synonym: "PC" RELATED [ChEBI:]
synonym: "poly(carbonate)" EXACT [NIST Chemistry WebBook:]
xref: NIST Chemistry WebBook:25037-45-0 "CAS Registry Number"
xref: ChemIDplus:25766-59-0 "CAS Registry Number"
xref: Beilstein:8192504 "Beilstein Registry Number"
is_a: CHEBI:33839

[Term]
id: CHEBI:53202
name: bisphenol A polycarbonate
def: "A polymer composed of bisphenol A units connected by carbonate (-O-(C=O)-O-)  groups." []
synonym: "Poly(oxycarbonyloxy-p-phenyleneisopropylidene-p-phenylene), pyrolyzate" EXACT [ChemIDplus:]
synonym: "Bisphenol A polycarbonate" EXACT [ChemIDplus:]
synonym: "(C16H14O3)n" RELATED FORMULA [ChEBI:]
xref: Beilstein:8611127 "Beilstein Registry Number"
is_a: CHEBI:53201

[Term]
id: CHEBI:53232
name: polyimide
def: "A polymer composed of units connected by dicarboximide (-C(=O)-NR-C(=O)-) linkages, where R can be H or organyl." []
synonym: "polyimides" EXACT [ChEBI:]
synonym: "PIs" EXACT [SUBMITTER:]
synonym: "poly(imide)s" EXACT [SUBMITTER:]
xref: Beilstein:10521859 "Beilstein Registry Number"
is_a: CHEBI:33839

[Term]
id: CHEBI:53309
name: polyanion
def: "A polymer carrying multiple negative charges." []
synonym: "polyanions" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53364
name: polyarylene
def: "Polymers composed exclusively of repeating arylene or heteroarylene units." []
synonym: "poly(arene)" EXACT [SUBMITTER:]
synonym: "poly(arene)s" EXACT [SUBMITTER:]
synonym: "polyarylenes" EXACT [SUBMITTER:]
synonym: "poly(arylene)" EXACT [SUBMITTER:]
synonym: "polyarenes" EXACT [SUBMITTER:]
synonym: "poly(arylene)s" EXACT [SUBMITTER:]
synonym: "polyarene" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53365
name: polynaphthalene
def: "Polymers composed of repeating substituted or unsubstituted naphthalene units." []
synonym: "poly(naphthalene)s" EXACT [SUBMITTER:]
synonym: "polynaphthalenes" EXACT [SUBMITTER:]
is_a: CHEBI:53364

[Term]
id: CHEBI:53366
name: poly(naphthalene-1,4-diyl)
def: "A polymer composed of repeating naphthalene-1,4-diyl units." []
synonym: "polynaphthalene-1,4-diyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C10H6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:53365

[Term]
id: CHEBI:55307
name: polyfuran
def: "A polymer composed of sigma-bonded furan or substituted furan rings." []
synonym: "poly(furan)s" EXACT [SUBMITTER:]
synonym: "polyfurans" EXACT [SUBMITTER:]
synonym: "poly(furan)" RELATED [ChEBI:]
is_a: CHEBI:53364

[Term]
id: CHEBI:55308
name: poly(2,5-furan)
def: "A polyfuran 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: "PFu" EXACT [SUBMITTER:]
synonym: "C4H2O" RELATED FORMULA [ChEBI:]
is_a: CHEBI:55307

[Term]
id: CHEBI:53368
name: ionic polymer
def: "A polymer containing ionic groups." []
synonym: "polyionic macromolecule" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53369
name: polyelectrolyte
def: "A polymer containing a group that will dissociate in aqueous solution, making the polymer charged." []
synonym: "polyelectrolytes" EXACT [SUBMITTER:]
synonym: "poly(electrolyte)" EXACT [SUBMITTER:]
synonym: "poly(electrolyte)s" EXACT [SUBMITTER:]
is_a: CHEBI:53368

[Term]
id: CHEBI:58580
name: tetrahydrofolyl-poly(glutamate)
def: "Polycarboxylate anion of tetrahydrofolyl-poly(glutamic acid)." []
synonym: "C24H27N8O9" RELATED FORMULA [ChEBI:]
synonym: "InChI=1/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/fC24H27N8O9/h27,29-30,32H,25H2/q-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZAOGJXDWOQXFBW-BEVNGJGFCF" EXACT InChIKey [ChEBI:]
is_a: CHEBI:53368
relationship: is_conjugate_base_of CHEBI:28624

[Term]
id: CHEBI:53401
name: poly(melamine)
def: "A polymer 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" EXACT [SUBMITTER:]
synonym: "poly(1,3,5-triazine-2,4,6-triamine)" EXACT IUPAC_NAME [IUPAC:]
synonym: "(C3H4N6)n" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53518
name: graft polymer
def: "A polymer comprising molecules with one or more species of block connected to the main chain as side chains." []
synonym: "graft polymers" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53522
name: tactic polymer
def: "A polymer with regularity or symmetry in the structural arrangement of its monomers." []
synonym: "steroregular polymer" EXACT [SUBMITTER:]
synonym: "steroregular polymers" EXACT [ChEBI:]
synonym: "tactic polymers" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53586
name: telechelic polymer
def: "A polymer carrying two reactive end-groups." []
synonym: "telechelic polymers" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53590
name: glycopolymer
def: "A polymer containing saccharide side-groups." []
synonym: "glycopolymers" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53673
name: poly(aryleneethynylene)
def: "A polymer containing alternating arylene and ethynylene repeating units." []
synonym: "polyaryleneethynylenes" EXACT [SUBMITTER:]
synonym: "polyaryleneethynylene" EXACT [SUBMITTER:]
synonym: "poly(aryleneethynylene)s" EXACT [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:53681
name: ionomer
def: "A polymer that contain both neutral and charged repeating units." []
synonym: "ionomers" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53689
name: hyperbranched polymer
def: "A polymer containing many branched main chains." []
synonym: "hyperbranched polymers" EXACT [SUBMITTER:]
synonym: "hyper-branched polymer" EXACT [SUBMITTER:]
synonym: "hyper-branched polymers" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53710
name: conjugated polymer
def: "A polymer composed of a main chain containing a sequence of conjugated multiple bonds." []
synonym: "conjugated polymers" EXACT [SUBMITTER:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53720
name: poly(sulfide)
def: "A polymer containing sulfur-sulfur linkages in the backbone." []
synonym: "poly(sulphide)" EXACT [ChEBI:]
synonym: "polysulfides" EXACT [SUBMITTER:]
synonym: "poly(sulfide)s" EXACT [SUBMITTER:]
synonym: "polysulfide" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53803
name: atactic polymer
def: "A polymer in which the substituents are placed randomly along the backbone." []
synonym: "atactic polymers" EXACT [ChEBI:]
synonym: "atactic macromolecule" EXACT [SUBMITTER:]
synonym: "atactic macromolecules" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53804
name: isotactic polymer
def: "A polymer in which all the substituents are located on the same side of the backbone." []
synonym: "isotactic macromolecules" EXACT [ChEBI:]
synonym: "isotactic macromolecule" EXACT [SUBMITTER:]
synonym: "isotactic polymers" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:53805
name: syndiotactic polymer
def: "A polymer in which the substituents are located on alternate sides of the backbone" []
synonym: "syntactic polymers" EXACT [ChEBI:]
synonym: "syndiotactic macromolecules" EXACT [ChEBI:]
synonym: "syntactic macromolecule" EXACT [SUBMITTER:]
synonym: "syntactic polymer" EXACT [SUBMITTER:]
synonym: "syndiotactic macromolecule" EXACT [SUBMITTER:]
synonym: "syntactic macromolecules" EXACT [ChEBI:]
is_a: CHEBI:33839

[Term]
id: CHEBI:37577
name: heteroatomic molecular entity
def: "A molecular entity consisting of two or more chemical elements." []
synonym: "heteroatomic molecular entities" EXACT [ChEBI:]
synonym: "chemical compound" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:37577

[Term]
id: CHEBI:26491
name: quinhydrone
def: "An addition compound that has formula C12H10O4." []
synonym: "Chinhydron" EXACT [ChemIDplus:]
synonym: "green hydroquinone" EXACT [NIST Chemistry WebBook:]
synonym: "p-benzoquinhydrone" EXACT [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)" EXACT [NIST Chemistry WebBook:]
synonym: "C12H10O4" RELATED FORMULA [ChEBI:]
synonym: "Oc1ccc(O)cc1.O=C2C=CC(=O)C=C2" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDJXVNRFAQSMAA-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: Beilstein:3919222 "Beilstein Registry Number"
xref: ChemIDplus:106-34-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:106-34-3 "CAS Registry Number"
xref: Gmelin:253527 "Gmelin Registry Number"
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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "onium cations" RELATED [ChEBI:]
synonym: "onium ion" EXACT [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](+)" EXACT [ChEBI:]
synonym: "fluoronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "H2F(+)" EXACT [IUPAC:]
synonym: "FH2" RELATED FORMULA [ChEBI:]
synonym: "[H][F+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/FH2/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YNESUKSMQODWNS-UHFFFAOYAK" EXACT 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](+)" EXACT [IUPAC:]
synonym: "H2Cl(+)" EXACT [IUPAC:]
synonym: "chloronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClH2" RELATED FORMULA [ChEBI:]
synonym: "[H][Cl+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/ClH2/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGJWHVUMEJASKV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: Gmelin:331 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "bromanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[BrH2](+)" EXACT [ChEBI:]
synonym: "bromonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "BrH2" RELATED FORMULA [ChEBI:]
synonym: "[H][Br+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/BrH2/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=IWNNBBVLEFUBNE-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: Gmelin:719134 "Gmelin Registry Number"
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(+)" EXACT [IUPAC:]
synonym: "iodonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "[IH2](+)" EXACT [IUPAC:]
synonym: "H2I" RELATED FORMULA [ChEBI:]
synonym: "[H][I+][H]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/H2I/h1H2/q+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=MGFYSGNNHQQTJW-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: Gmelin:1425841 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "cluster compound" EXACT [ChEBI:]
synonym: "cluster compounds" EXACT [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:33732
name: homonuclear cluster
synonym: "homonuclear clusters" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:33732

[Term]
id: CHEBI:33733
name: heteronuclear cluster
synonym: "heteronuclear clusters" EXACT [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" EXACT [ChEBI:]
synonym: "metal-sulfur clusters" EXACT [ChEBI:]
relationship: has_role CHEBI:26348
is_a: CHEBI:33733

[Term]
id: CHEBI:37896
name: metal-oxygen cluster
synonym: "metal-oxygen cluster" EXACT [ChEBI:]
synonym: "metal-oxygen clusters" EXACT [ChEBI:]
is_a: CHEBI:33733

[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" EXACT [ChEBI:]
synonym: "minerals" EXACT [ChEBI:]
synonym: "minerales" EXACT [ChEBI:]
synonym: "Minerale" EXACT [ChEBI:]
is_a: CHEBI:36357

[Term]
id: CHEBI:46663
name: silicate mineral
synonym: "silicate minerals" EXACT [ChEBI:]
synonym: "Silikate" EXACT [ChEBI:]
synonym: "Silikat" RELATED [ChEBI:]
synonym: "silicates" EXACT [ChEBI:]
synonym: "silicatos" EXACT [ChEBI:]
synonym: "Silikatminerale" EXACT [ChEBI:]
synonym: "silicato" EXACT [ChEBI:]
is_a: CHEBI:46662

[Term]
id: CHEBI:46661
name: asbesto
def: "Fibrous incombustible mineral composed of magnesium and calcium silicates with or without other elements." []
synonym: "Asbest" EXACT [ChemIDplus:]
synonym: "asbesto" EXACT [ChEBI:]
synonym: "asbestos" EXACT [ChemIDplus:]
xref: ChemIDplus:1332-21-4 "CAS Registry Number"
is_a: CHEBI:46663

[Term]
id: CHEBI:46677
name: amphibole asbesto
def: "A class of asbestos minerals that includes silicates of magnesium, iron, calcium, and sodium." []
synonym: "amphibole" EXACT [ChemIDplus:]
synonym: "amphibole-group minerals" EXACT [ChemIDplus:]
synonym: "Hornblendeasbest" EXACT [ChemIDplus:]
synonym: "amphiboles" EXACT [ChemIDplus:]
synonym: "anfiboles" EXACT [ChEBI:]
synonym: "anfibol" EXACT [ChEBI:]
xref: ChemIDplus:1318-09-8 "CAS Registry Number"
is_a: CHEBI:46661

[Term]
id: CHEBI:46666
name: crocidolite asbesto
synonym: "Crocidolite asbestos" EXACT [ChemIDplus:]
synonym: "Krokydolith Asbest" EXACT [ChEBI:]
synonym: "Na2Fe3Fe2Si8O22(OH)2" EXACT [ChEBI:]
synonym: "Crocidolite" EXACT [ChemIDplus:]
synonym: "Na2Fe(2+)3Fe(3+)2Si8O22(OH)2" EXACT [ChEBI:]
synonym: "blue asbestos" EXACT [ChEBI:]
synonym: "Blauasbest" EXACT [ChEBI:]
synonym: "Fibrous crocidolite asbestos" EXACT [ChemIDplus:]
synonym: "Na2Fe5Si8O22(OH)2" EXACT [ChEBI:]
synonym: "Krokydolith" EXACT [ChemIDplus:]
synonym: "Fe5H2Na2O24Si8" RELATED FORMULA [ChEBI:]
xref: Gmelin:1280433 "Gmelin Registry Number"
xref: ChemIDplus:12001-28-4 "CAS Registry Number"
is_a: CHEBI:46665
is_a: CHEBI:46677

[Term]
id: CHEBI:46676
name: tremolite asbesto
synonym: "asbestiform tremolite" EXACT [ChEBI:]
synonym: "Tremolite asbestos" EXACT [ChemIDplus:]
synonym: "Ca2Mg5Si8O22(OH)2" EXACT [ChEBI:]
synonym: "Tremolitena" EXACT [ChemIDplus:]
synonym: "Tremolite" EXACT [ChemIDplus:]
synonym: "Ca2H2Mg5O24Si8" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:14567-73-8 "CAS Registry Number"
xref: Gmelin:19375 "Gmelin Registry Number"
is_a: CHEBI:46677

[Term]
id: CHEBI:46678
name: amosite asbesto
synonym: "Amosit" EXACT [ChEBI:]
synonym: "Brown asbestos" EXACT [ChemIDplus:]
synonym: "asbestiform gruenerite" EXACT [ChEBI:]
synonym: "Mysorite" EXACT [ChemIDplus:]
synonym: "Amosite" EXACT [ChemIDplus:]
synonym: "Grunerite asbestos" EXACT [ChemIDplus:]
synonym: "brauner Asbest" EXACT [ChEBI:]
synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:12172-73-5 "CAS Registry Number"
is_a: CHEBI:46677
is_a: CHEBI:46679

[Term]
id: CHEBI:46682
name: anthophyllite asbesto
synonym: "asbestiform anthophyllite" EXACT [ChEBI:]
synonym: "Anthophyllite asbestos" EXACT [ChemIDplus:]
synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:17068-78-9 "CAS Registry Number"
is_a: CHEBI:46677
is_a: CHEBI:46681

[Term]
id: CHEBI:46684
name: actinolite asbesto
synonym: "asbestiform actinolite" EXACT [ChEBI:]
is_a: CHEBI:46683
is_a: CHEBI:46677

[Term]
id: CHEBI:46680
name: serpentine asbesto
synonym: "White asbestos" EXACT [ChemIDplus:]
xref: ChemIDplus:132207-32-0 "CAS Registry Number"
is_a: CHEBI:46661
is_a: CHEBI:46670

[Term]
id: CHEBI:46664
name: chrysotile
synonym: "Mg6(Si4O10)(OH)8" EXACT [ChEBI:]
synonym: "Chrysotile" EXACT [ChemIDplus:]
synonym: "Chrysotile asbestos" EXACT [ChemIDplus:]
synonym: "Mg3(Si2O5)(OH)4" EXACT [ChEBI:]
synonym: "Serpentine chrysotile" EXACT [ChemIDplus:]
synonym: "H8Mg6O18Si4" RELATED FORMULA [ChEBI:]
xref: Gmelin:462680 "Gmelin Registry Number"
xref: Gmelin:484250 "Gmelin Registry Number"
xref: Gmelin:37576 "Gmelin Registry Number"
xref: ChemIDplus:12001-29-5 "CAS Registry Number"
is_a: CHEBI:46680

[Term]
id: CHEBI:46665
name: riebeckite
synonym: "Riebeckite asbestos" EXACT [ChemIDplus:]
synonym: "Riebeckite" EXACT [ChemIDplus:]
xref: Gmelin:821890 "Gmelin Registry Number"
xref: ChemIDplus:53799-46-5 "CAS Registry Number"
is_a: CHEBI:46663

[Term]
id: CHEBI:46667
name: magnesioriebeckite
synonym: "Na2Mg3Fe(3+)2Si8O22(OH)2" EXACT [ChEBI:]
synonym: "Magnesioriebeckite" EXACT [ChemIDplus:]
synonym: "Na2Fe2Mg3Si8O22(OH)2" EXACT [ChEBI:]
synonym: "Fe2H2Mg3Na2O24Si8" RELATED FORMULA [ChEBI:]
xref: Gmelin:817113 "Gmelin Registry Number"
xref: ChemIDplus:61105-31-5 "CAS Registry Number"
is_a: CHEBI:46665

[Term]
id: CHEBI:46670
name: serpentine mineral
synonym: "Serpentine" RELATED [ChemIDplus:]
synonym: "serpentine mineral" EXACT [ChEBI:]
synonym: "serpentine minerals" EXACT [ChEBI:]
xref: ChemIDplus:12168-92-2 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Gruenerit" EXACT [ChEBI:]
synonym: "Grunerite" EXACT [ChemIDplus:]
synonym: "Fe7H2O24Si8" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:14567-61-4 "CAS Registry Number"
is_a: CHEBI:46663

[Term]
id: CHEBI:46681
name: anthophyllite
synonym: "Magnesio-anthophyllite" EXACT [ChemIDplus:]
synonym: "Anthophyllite" EXACT [ChemIDplus:]
synonym: "Mg7Si8O22(OH)2" EXACT [ChEBI:]
synonym: "H2Mg7O24Si8" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:16829-43-9 "CAS Registry Number"
xref: Gmelin:1280931 "Gmelin Registry Number"
is_a: CHEBI:46663

[Term]
id: CHEBI:46683
name: actinolite
synonym: "Aktinolith" EXACT [ChEBI:]
synonym: "Actinolite" EXACT [ChemIDplus:]
synonym: "actinolita" EXACT [ChEBI:]
xref: ChemIDplus:12172-67-7 "CAS Registry Number"
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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "Ca5FP3O12" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:1306-05-4 "CAS Registry Number"
is_a: CHEBI:52254

[Term]
id: CHEBI:52258
name: chlorapatite
def: "A phosphate mineral with the formula Ca5(PO4)3Cl." []
synonym: "chloroapatite" EXACT [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" EXACT [ChemIDplus:]
xref: ChemIDplus:1319-45-5 "CAS Registry Number"
is_a: CHEBI:46662
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:50795
name: nanostructure
def: "A nanometre sized object." []
synonym: "nanoestructura" EXACT [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" EXACT [ChEBI:]
synonym: "Nanoroehre" EXACT [ChEBI:]
synonym: "Nanoroehren" EXACT [ChEBI:]
synonym: "nanotubos" EXACT [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" EXACT [ChEBI:]
synonym: "CNx nanotube" EXACT [ChEBI:]
synonym: "N-doped carbon nanotube" EXACT [ChEBI:]
synonym: "CxNy nanotubes" EXACT [ChEBI:]
synonym: "N-doped carbon nanotubes" EXACT [ChEBI:]
synonym: "nitrogen-doped carbon nanotubes" EXACT [ChEBI:]
synonym: "CNx nanotubes" EXACT [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: "boron-doped carbon nanotubes" EXACT [ChEBI:]
synonym: "B-doped carbon nanotube" EXACT [ChEBI:]
synonym: "CBx nanotube" EXACT [ChEBI:]
synonym: "CxBy nanotube" EXACT [ChEBI:]
synonym: "boron-carbon nanotube" EXACT [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" EXACT [ChEBI:]
synonym: "B-C-N nanotube" EXACT [ChEBI:]
synonym: "BxCyNz nanotube" EXACT [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" EXACT [ChEBI:]
synonym: "helical rosette nanotubes" EXACT [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" EXACT [ChEBI:]
synonym: "nitrogen-doped titania nanotube" EXACT [ChEBI:]
synonym: "N-doped titanium dioxide nanotube" EXACT [ChEBI:]
synonym: "N-doped TiO2 nanotube" EXACT [ChEBI:]
synonym: "N-doped titania nanotube" EXACT [ChEBI:]
synonym: "nitrogen-doped TiO2 nanotube" EXACT [ChEBI:]
is_a: CHEBI:50796

[Term]
id: CHEBI:50803
name: nanoparticle
def: "A nanosized spherical or capsule-shaped structure." []
synonym: "Nanoteilchen" EXACT [ChEBI:]
synonym: "nanoparticles" EXACT [ChEBI:]
synonym: "nanoparticula" EXACT [ChEBI:]
synonym: "NP" RELATED [ChEBI:]
synonym: "nanoparticule" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50803

[Term]
id: CHEBI:52733
name: dieuropium trioxide nanoparticle
def: "A nanoparticle consisting of dieuropium trioxide." []
synonym: "Eu2O3 nanoparticle" EXACT [ChEBI:]
synonym: "dieuropium trioxide nanoparticles" EXACT [ChEBI:]
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
synonym: "Pd/Au NP" EXACT [ChEBI:]
synonym: "PdAu nanoparticle" EXACT [ChEBI:]
synonym: "Pd-Au bimetallic nanoparticle" EXACT [ChEBI:]
synonym: "Pd/Au nanoparticle" EXACT [ChEBI:]
synonym: "bimetallic PdAu nanoparticle" EXACT [ChEBI:]
synonym: "PdAu bimetallic nanoparticle" EXACT [ChEBI:]
synonym: "Pd-Au nanoparticle" EXACT [ChEBI:]
synonym: "Pd-on-Au nanoparticle" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "antimony-doped ZnO nanorod" EXACT [ChEBI:]
synonym: "Sb-doped zinc oxide nanorod" EXACT [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" EXACT [ChEBI:]
synonym: "punto cuantico" EXACT [ChEBI:]
synonym: "point quantique" EXACT [ChEBI:]
synonym: "Quantenpunkt" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52747
name: hops yellow 560
def: "A quantum dot fluorescent dye with an emission wavelength of 560 nm." []
synonym: "Evitag 560" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52754
name: Qdot 525
def: "A quantum dot fluorescent dye with an emission wavelength of 524 nm." []
synonym: "Quantum Dot 525" EXACT [ChEBI:]
synonym: "QD525" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52755
name: Qdot 565
def: "A quantum dot fluorescent dye with an emission wavelength of 564 nm." []
synonym: "Quantum Dot 565" EXACT [ChEBI:]
synonym: "QD565" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52756
name: Qdot 585
def: "A quantum dot fluorescent dye with an emission wavelength of 585 nm." []
synonym: "Quantum Dot 585" EXACT [ChEBI:]
synonym: "QD585" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52757
name: Qdot 605
def: "A quantum dot fluorescent dye with an emission wavelength of 604 nm." []
synonym: "QD605" EXACT [ChEBI:]
synonym: "Quantum Dot 605" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52759
name: Qdot 655
def: "A quantum dot fluorescent dye with an emission wavelength of 654 nm." []
synonym: "Quantum Dot 655" EXACT [ChEBI:]
synonym: "QD655" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52760
name: Qdot 705
def: "A quantum dot fluorescent dye with an emission wavelength of 706 nm." []
synonym: "Quantum Dot 705" EXACT [ChEBI:]
synonym: "QD705" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52762
name: Qdot 800
def: "A quantum dot fluorescent dye with an emission wavelength of 799 nm." []
synonym: "QD800" EXACT [ChEBI:]
synonym: "Quantum Dot 800" EXACT [ChEBI:]
is_a: CHEBI:50853
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52518
name: nanofibre
def: "A fibre with a diameter of approximately 100 nm." []
synonym: "nanofiber" EXACT [ChEBI:]
synonym: "nano-fibre" EXACT [ChEBI:]
synonym: "nano-fiber" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:52529
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
relationship: has_role CHEBI:51217
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" EXACT [ChEBI:]
is_a: CHEBI:52674
relationship: has_role CHEBI:51217

[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" EXACT [ChEBI:]
is_a: CHEBI:52674
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52734
name: birch yellow 580
def: "A nanocrystalline fluorescent dye with an emission wavelength of 581 nm." []
synonym: "Evitag580" EXACT [ChEBI:]
is_a: CHEBI:52529
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52744
name: fort orange 600
def: "A nanocrystalline fluorescent dye with an emission wavelength of 600 nm." []
synonym: "Evitag600" EXACT [ChEBI:]
is_a: CHEBI:52529
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52750
name: Lake Placid 490
def: "A nanocrystalline fluorescent dye with an emission wavelength of 490 nm." []
synonym: "Evitag490" EXACT [ChEBI:]
is_a: CHEBI:52529
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52752
name: maple red-orange 620
def: "A nanocrystalline fluorescent dye with an emission wavelength of 620 nm." []
synonym: "Evitag620" EXACT [ChEBI:]
is_a: CHEBI:52529
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52776
name: topaz
is_a: CHEBI:52529
relationship: has_role CHEBI:51217

[Term]
id: CHEBI:52854
name: gold nanocrystal
def: "A nanocrystal composed of gold." []
synonym: "gold nanocrystals" EXACT [ChEBI:]
synonym: "Au nanocrystal" EXACT [SUBMITTER:]
synonym: "Au nanocrystals" EXACT [ChEBI:]
is_a: CHEBI:52529

[Term]
id: CHEBI:52530
name: nanoribbon
def: "A ribbon with nanometre width." []
synonym: "nano-ribbon" EXACT [ChEBI:]
is_a: CHEBI:50795

[Term]
id: CHEBI:52531
name: nanosheet
def: "A sheet with nanometre thickness." []
synonym: "nano-sheet" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "mechanically-interlocked molecules" EXACT [ChEBI:]
synonym: "mechanically-interlocked molecular entities" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50960

[Term]
id: CHEBI:50966
name: [3]catenane
def: "A catenane consisting of three interlocked macrocycles." []
synonym: "[3]catenanes" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "inclusion compound" EXACT IUPAC_NAME [IUPAC:]
synonym: "inclusion complex" EXACT [IUPAC:]
synonym: "compuestos de inclusion" EXACT [IUPAC:]
synonym: "compuesto de inclusion" EXACT [IUPAC:]
synonym: "compose d'inclusion" EXACT [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" EXACT [IUPAC:]
synonym: "cage compound" RELATED [IUPAC:]
synonym: "Klathrat" EXACT [ChEBI:]
synonym: "compuesto de clatrato" EXACT [ChEBI:]
synonym: "clathrate compounds" EXACT [ChEBI:]
synonym: "Klathratverbindung" EXACT [ChEBI:]
synonym: "clatratos" EXACT [IUPAC:]
synonym: "Clathratverbindung" EXACT [ChEBI:]
synonym: "Clathrat" EXACT [ChEBI:]
synonym: "clathrates" EXACT IUPAC_NAME [IUPAC:]
synonym: "clatrato" EXACT [IUPAC:]
is_a: CHEBI:39022

[Term]
id: CHEBI:35365
name: metal oxide cage compound
synonym: "metal oxide cage" EXACT [ChEBI:]
synonym: "metal oxide cage compounds" EXACT [ChEBI:]
synonym: "metal oxide cage complex" EXACT [ChEBI:]
is_a: CHEBI:39024

[Term]
id: CHEBI:51437
name: cucurbituril clathrate
synonym: "cucurbituril clathrates" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:50968

[Term]
id: CHEBI:46617
name: exotic molecular entity
is_a: CHEBI:23367

[Term]
id: CHEBI:46618
name: muonium molecular entity
synonym: "muonium molecular entity" EXACT [ChEBI:]
synonym: "muonium molecular entities" EXACT [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(-)" EXACT [IUPAC:]
synonym: "Mu(.)" EXACT [IUPAC:]
synonym: "Mu" RELATED FORMULA [ChEBI:]
synonym: "[*]" EXACT SMILES [ChEBI:]
relationship: has_part CHEBI:30214
relationship: has_part CHEBI:10545
is_a: CHEBI:46618

[Term]
id: CHEBI:30215
name: muonide
synonym: "muonide" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mu(-)" EXACT [IUPAC:]
synonym: "mu(+)(e(-))2" EXACT [IUPAC:]
synonym: "Mu" RELATED FORMULA [ChEBI:]
synonym: "*" RELATED SMILES [ChEBI:]
relationship: has_part CHEBI:30214
relationship: has_part CHEBI:10545
is_a: CHEBI:46618

[Term]
id: CHEBI:46620
name: dimuonium
synonym: "Mu2" EXACT [IUPAC:]
synonym: "(mu(+)e(-))2" EXACT [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(-)" EXACT [IUPAC:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46622
name: hydrogen muonium oxide
synonym: "HMuO" EXACT [IUPAC:]
synonym: "hydrogen muonium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HOMu" EXACT [ChEBI:]
synonym: "MuOH" EXACT [ChEBI:]
synonym: "muoniooxidane" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMuO" RELATED FORMULA [ChEBI:]
synonym: "[H]O*" EXACT SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46623
name: muonium protium oxide
synonym: "(1)HMuO" EXACT [IUPAC:]
synonym: "(1)HOMu" EXACT [ChEBI:]
synonym: "muonium protium oxide" EXACT IUPAC_NAME [IUPAC:]
synonym: "HMuO" RELATED FORMULA [ChEBI:]
synonym: "[1H]O*" EXACT SMILES [ChEBI:]
is_a: CHEBI:46622

[Term]
id: CHEBI:46624
name: sodium muonide
synonym: "sodium muonide" EXACT IUPAC_NAME [IUPAC:]
synonym: "NaMu" EXACT [IUPAC:]
synonym: "MuNa" RELATED FORMULA [ChEBI:]
synonym: "[Na]*" EXACT SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46625
name: muonium chloride
synonym: "MuCl" EXACT [IUPAC:]
synonym: "muonium chloride" EXACT IUPAC_NAME [IUPAC:]
synonym: "ClMu" RELATED FORMULA [ChEBI:]
synonym: "Cl*" EXACT SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46626
name: muoniomethane
synonym: "CH3Mu" EXACT [IUPAC:]
synonym: "muoniomethane" EXACT IUPAC_NAME [IUPAC:]
synonym: "CH3Mu" RELATED FORMULA [ChEBI:]
synonym: "[H]C([H])([H])*" EXACT SMILES [ChEBI:]
is_a: CHEBI:46618

[Term]
id: CHEBI:46627
name: hydrogen muonium
synonym: "HMu" EXACT [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
synonym: "positronium molecular entity" EXACT [ChEBI:]
synonym: "positronium molecular entities" EXACT [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(-)" EXACT [IUPAC:]
synonym: "Ps" EXACT [ChEBI:]
synonym: "positronium" EXACT IUPAC_NAME [IUPAC:]
synonym: "*" RELATED SMILES [ChEBI:]
relationship: has_part CHEBI:10545
relationship: has_part CHEBI:30225
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" EXACT [ChEBI:]
synonym: "p-Ps" EXACT [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" EXACT [ChEBI:]
synonym: "orthopositronium" EXACT [ChEBI:]
is_a: CHEBI:30224

[Term]
id: CHEBI:46616
name: dipositronium
synonym: "(e(+)e(-))2" EXACT [ChEBI:]
synonym: "Ps2" EXACT [ChEBI:]
synonym: "**" RELATED SMILES [ChEBI:]
is_a: CHEBI:46619

[Term]
id: CHEBI:46710
name: positronium(1-)
synonym: "Ps(-)" EXACT [ChEBI:]
synonym: "e(+)e(-)e(-)" EXACT [ChEBI:]
synonym: "positronium anion" EXACT [ChEBI:]
synonym: "[*-]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46619

[Term]
id: CHEBI:46711
name: positronium hydride
synonym: "HPs" EXACT [ChEBI:]
synonym: "PsH" EXACT [ChEBI:]
synonym: "e(+)H(-)" EXACT [ChEBI:]
synonym: "*[H]" RELATED SMILES [ChEBI:]
is_a: CHEBI:46619

[Term]
id: CHEBI:46712
name: positronium protide
synonym: "Ps(1)H" EXACT [ChEBI:]
synonym: "p(+)e(-)e(+)e(-)" EXACT [ChEBI:]
synonym: "(1)HPs" EXACT [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" EXACT [ChEBI:]
synonym: "Gruppe" EXACT [ChEBI:]
synonym: "groupe" EXACT [IUPAC:]
synonym: "grupos" EXACT [IUPAC:]
synonym: "group" EXACT IUPAC_NAME [IUPAC:]
synonym: "grupo" EXACT [IUPAC:]
is_a: CHEBI:24431
relationship: has_part CHEBI:33250

[Term]
id: CHEBI:33246
name: inorganic group
def: "Any substituent group which does not contain carbon." []
synonym: "inorganic groups" EXACT [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" EXACT [IUPAC:]
synonym: "hydroxyl group" EXACT [ChEBI:]
synonym: "oxidanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "HYDROXY GROUP" EXACT [MSDchem:]
synonym: "HO" RELATED FORMULA [ChEBI:]
xref: MSDchem:HYD "MSDchem"
is_a: CHEBI:33246

[Term]
id: CHEBI:47854
name: halo group
synonym: "halo groups" EXACT [ChEBI:]
synonym: "halido group" EXACT [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:48229
name: phosphoramidochloridoyl group
synonym: "amino(chloro)oxido-lambda(5)-phosphanyl" EXACT [IUPAC:]
synonym: "phosphoramidochloridoyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "-P(O)(NH2)Cl" EXACT [IUPAC:]
synonym: "amidochlorophosphoryl" EXACT [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" EXACT [IUPAC:]
synonym: "thionyl" EXACT [IUPAC:]
synonym: "oxo-lambda(4)-sulfanediyl" EXACT IUPAC_NAME [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" EXACT [IUPAC:]
synonym: "NO2" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246
is_a: CHEBI:51144

[Term]
id: CHEBI:35801
name: nitroso group
synonym: "-N=O" EXACT [IUPAC:]
synonym: "nitroso" EXACT IUPAC_NAME [IUPAC:]
synonym: "O=N-" EXACT [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-" EXACT [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" EXACT [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: "arsinylidyne" EXACT IUPAC_NAME [IUPAC:]
synonym: ">As(O)-" EXACT [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: "arsonoylidene" EXACT IUPAC_NAME [IUPAC:]
synonym: "=AsH(O)" EXACT [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)-" EXACT [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)" EXACT [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-)" EXACT [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" EXACT [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:33246

[Term]
id: CHEBI:29829
name: sulfinimidoyl group
synonym: ">S(=NH)" EXACT [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-" EXACT [ChEBI:]
synonym: ">O" EXACT [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(-)" EXACT [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" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "-N=" EXACT [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
is_a: CHEBI:52899

[Term]
id: CHEBI:36823
name: pseudohalo group
synonym: "halogenoid group" EXACT [ChEBI:]
synonym: "pseudohalogen group" EXACT [IUPAC:]
synonym: "pseudohalide group" EXACT IUPAC_NAME [IUPAC:]
synonym: "pseudohalo groups" EXACT [ChEBI:]
synonym: "pseudohalido group" EXACT [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:36825
name: azido group
synonym: "-N3" EXACT [IUPAC:]
synonym: "N3-" EXACT [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:51094
name: tosyl group
synonym: "p-tolylsulfonyl" EXACT [ChEBI:]
synonym: "(4-methylphenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ts group" EXACT [ChEBI:]
synonym: "p-tolylsulfonyl group" EXACT [ChEBI:]
synonym: "(4-methylphenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C7H7O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:51101
name: brosyl group
synonym: "(4-bromophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bs group" EXACT [ChEBI:]
synonym: "(4-bromophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4BrO2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:51102
name: nosyl group
synonym: "(4-nitrophenyl)(dioxido)-lambda(6)-sulfanyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ns group" EXACT [ChEBI:]
synonym: "(4-nitrophenyl)sulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "C6H4NO4S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:52916
name: phenylsulfonyl group
def: "A sulfonyl group with a phenyl substituent." []
synonym: "benzenesulfonyl group" EXACT [ChEBI:]
synonym: "benzenesulfonyl" EXACT IUPAC_NAME [IUPAC:]
synonym: "phenylsulfonyl" EXACT [ChEBI:]
synonym: "C6H5O2S" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51100
relationship: has_role CHEBI:51087

[Term]
id: CHEBI:51144
name: nitrogen group
synonym: "nitrogen-containing group" EXACT [ChEBI:]
synonym: "nitrogen group" EXACT [ChEBI:]
synonym: "nitrogenous group" EXACT [ChEBI:]
synonym: "nitrogen groups" EXACT [ChEBI:]
is_a: CHEBI:24433

[Term]
id: CHEBI:51142
name: amino groups
synonym: "amine groups" EXACT [ChEBI:]
is_a: CHEBI:51144

[Term]
id: CHEBI:51145
name: secondary amino group
synonym: "secondary amine group" EXACT [ChEBI:]
synonym: "HNR" RELATED FORMULA [ChEBI:]
is_a: CHEBI:51142

[Term]
id: CHEBI:51146
name: tertiary amino group
synonym: "tertiary amine group" EXACT [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" EXACT [ChEBI:]
synonym: "cyclic group" EXACT [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" EXACT [IUPAC:]
synonym: "groupe heterocyclyle" EXACT [IUPAC:]
synonym: "heterocyclyl groups" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51253

[Term]
id: CHEBI:33250
name: atom
alt_id: CHEBI:22671
alt_id: CHEBI:23907
def: "An atom is the smallest particle still characterizing a chemical element." []
synonym: "element" EXACT [ChEBI:]
synonym: "atome" EXACT [IUPAC:]
synonym: "atomo" EXACT [IUPAC:]
synonym: "atomus" EXACT [ChEBI:]
synonym: "atoms" EXACT [ChEBI:]
synonym: "atom" EXACT IUPAC_NAME [IUPAC:]
synonym: "elements" EXACT [ChEBI:]
relationship: has_part CHEBI:33252
relationship: has_part CHEBI:10545
is_a: CHEBI:24431

[Term]
id: CHEBI:33318
name: main group element atom
synonym: "Hauptgruppenelemente" EXACT [ChEBI:]
synonym: "main group element" EXACT [ChEBI:]
synonym: "main group elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hauptgruppenelement" EXACT [ChEBI:]
is_a: CHEBI:33250

[Term]
id: CHEBI:22314
name: alkali metal atom
synonym: "Alkalimetall" EXACT [ChEBI:]
synonym: "metaux alcalins" EXACT [ChEBI:]
synonym: "alkali metals" EXACT IUPAC_NAME [IUPAC:]
synonym: "Alkalimetalle" EXACT [ChEBI:]
synonym: "metal alcalino" EXACT [ChEBI:]
synonym: "alkali metal" EXACT [ChEBI:]
synonym: "metales alcalinos" EXACT [ChEBI:]
synonym: "metal alcalin" EXACT [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" EXACT [IUPAC:]
synonym: "potasio" EXACT [ChEBI:]
synonym: "potassium" EXACT IUPAC_NAME [IUPAC:]
synonym: "K" RELATED [IUPAC:]
synonym: "kalium" EXACT [IUPAC:]
synonym: "Kalium" EXACT [ChemIDplus:]
synonym: "potassium" RELATED [ChEBI:]
synonym: "K" RELATED FORMULA [ChEBI:]
synonym: "[KH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/K.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=NTTOTNSKUYCDAV-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: ChEBI:C00238 "KEGG COMPOUND"
xref: ChemIDplus:7440-09-7 "CAS Registry Number"
xref: WebElements:K "WebElements"
is_a: CHEBI:22314
relationship: has_role CHEBI:33937

[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" EXACT [IUPAC:]
synonym: "potassium-39" EXACT IUPAC_NAME [IUPAC:]
synonym: "(39)K" EXACT [IUPAC:]
synonym: "potassium-39" RELATED [ChEBI:]
synonym: "K" RELATED FORMULA [ChEBI:]
synonym: "[39K]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/K/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZLMJMSJWJFRBEC-IGMARMGPEV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:26216

[Term]
id: CHEBI:26708
name: sodium atom
def: "An alkali metal atom that has formula Na." []
synonym: "11Na" EXACT [IUPAC:]
synonym: "sodium" RELATED [ChEBI:]
synonym: "Natrium" EXACT [ChemIDplus:]
synonym: "sodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "natrium" EXACT [IUPAC:]
synonym: "sodio" EXACT [ChemIDplus:]
synonym: "Na" EXACT [IUPAC:]
synonym: "potassium" RELATED [ChEBI:]
synonym: "Na" RELATED FORMULA [ChEBI:]
synonym: "[NaH]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na.H" EXACT InChI [ChEBI:]
synonym: "InChIKey=MPMYQQHEHYDOCL-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: WebElements:Na "WebElements"
xref: Gmelin:16221 "Gmelin Registry Number"
xref: ChemIDplus:7440-23-5 "CAS Registry Number"
xref: ChEBI:C01330 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "sodium-23" EXACT IUPAC_NAME [IUPAC:]
synonym: "(23)11Na" EXACT [IUPAC:]
synonym: "sodium-23" RELATED [ChEBI:]
synonym: "Na" RELATED FORMULA [ChEBI:]
synonym: "[23Na]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Na/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=KEAYESYHFKHZAL-IGMARMGPEM" EXACT 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" EXACT [ChEBI:]
synonym: "3Li" EXACT [IUPAC:]
synonym: "litio" EXACT [ChEBI:]
synonym: "lithium" RELATED [ChEBI:]
synonym: "Li" EXACT [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[LiH]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Li.H" RELATED InChI [ChEBI:]
synonym: "InChIKey=SIAPCJWMELPYOE-UHFFFAOYAL" RELATED InChIKey [ChEBI:]
xref: WebElements:Li "WebElements"
xref: NIST Chemistry WebBook:7439-93-2 "CAS Registry Number"
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: "lithium-7" EXACT IUPAC_NAME [IUPAC:]
synonym: "(7)3Li" EXACT [IUPAC:]
synonym: "lithium-7" RELATED [ChEBI:]
synonym: "(7)Li" EXACT [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[7Li]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHXSMMKQMYFTQS-IGMARMGPEL" EXACT 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" EXACT [IUPAC:]
synonym: "(6)3Li" EXACT [IUPAC:]
synonym: "lithium-6" RELATED [ChEBI:]
synonym: "lithium-6" EXACT IUPAC_NAME [IUPAC:]
synonym: "Li" RELATED FORMULA [ChEBI:]
synonym: "[6Li]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Li/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WHXSMMKQMYFTQS-BJUDXGSMEV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:30145

[Term]
id: CHEBI:33322
name: rubidium atom
def: "An alkali metal atom that has formula Rb." []
synonym: "37Rb" EXACT [IUPAC:]
synonym: "rubidium" EXACT IUPAC_NAME [IUPAC:]
synonym: "rubidio" EXACT [ChEBI:]
synonym: "Rb" EXACT [IUPAC:]
synonym: "rubidium" RELATED [ChEBI:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[RbH]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rb.H" EXACT InChI [ChEBI:]
synonym: "InChIKey=UCYFRLNGKNNHBD-UHFFFAOYAY" EXACT InChIKey [ChEBI:]
xref: Gmelin:16244 "Gmelin Registry Number"
xref: ChemIDplus:7440-17-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-17-7 "CAS Registry Number"
xref: WebElements:Rb "WebElements"
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" EXACT [IUPAC:]
synonym: "rubidium-87" RELATED [ChEBI:]
synonym: "(87)Rb" EXACT [IUPAC:]
synonym: "Rb" RELATED FORMULA [ChEBI:]
synonym: "[87Rb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rb/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=IGLNJRXAVVLDKE-NJFSPNSNEC" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33322

[Term]
id: CHEBI:30514
name: caesium atom
def: "An alkali metal atom that has formula Cs." []
synonym: "Zaesium" EXACT [ChEBI:]
synonym: "Cs" EXACT [IUPAC:]
synonym: "55Cs" EXACT [IUPAC:]
synonym: "Caesium" EXACT [ChEBI:]
synonym: "caesium" EXACT IUPAC_NAME [IUPAC:]
synonym: "cesium" EXACT [IUPAC:]
synonym: "cesio" EXACT [ChEBI:]
synonym: "cesium" EXACT [ChEBI:]
synonym: "caesium" RELATED [ChEBI:]
synonym: "Cs" RELATED FORMULA [ChEBI:]
synonym: "[CsH]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cs.H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DZAHJQXPLPNTCE-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: WebElements:Cs "WebElements"
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: "Franzium" EXACT [ChEBI:]
synonym: "87Fr" EXACT [IUPAC:]
synonym: "francio" EXACT [ChEBI:]
synonym: "francium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fr" EXACT [IUPAC:]
synonym: "Fr" RELATED FORMULA [ChEBI:]
synonym: "[FrH]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fr.H" EXACT InChI [ChEBI:]
synonym: "InChIKey=YXNWFZZBUKLGSV-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-73-5 "CAS Registry Number"
xref: ChemIDplus:7440-73-5 "CAS Registry Number"
xref: Gmelin:40458 "Gmelin Registry Number"
xref: WebElements:Fr "WebElements"
is_a: CHEBI:22314

[Term]
id: CHEBI:22313
name: alkaline earth metal atom
synonym: "alkaline earth metals" EXACT IUPAC_NAME [IUPAC:]
synonym: "metales alcalinoterreos" EXACT [ChEBI:]
synonym: "metal alcalinoterreo" EXACT [ChEBI:]
synonym: "metal alcalino-terreux" EXACT [ChEBI:]
synonym: "alkaline-earth metal" EXACT [ChEBI:]
synonym: "Erdalkalimetalle" EXACT [ChEBI:]
synonym: "metaux alcalino-terreux" EXACT [ChEBI:]
synonym: "alkaline earth metal" EXACT [ChEBI:]
synonym: "alkaline-earth metals" EXACT [ChEBI:]
synonym: "Erdalkalimetall" EXACT [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" EXACT [ChEBI:]
synonym: "calcium" EXACT IUPAC_NAME [IUPAC:]
synonym: "20Ca" EXACT [IUPAC:]
synonym: "Ca" EXACT [IUPAC:]
synonym: "Kalzium" EXACT [ChEBI:]
synonym: "Calcium" EXACT [KEGG COMPOUND:]
synonym: "calcium" RELATED [ChEBI:]
synonym: "Ca" RELATED FORMULA [ChEBI:]
synonym: "[Ca]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ca.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=FAQLAUHZSGTTLN-UHFFFAOYAR" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-70-2 "CAS Registry Number"
xref: WebElements:Ca "WebElements"
xref: ChEBI:C00076 "KEGG COMPOUND"
is_a: CHEBI:22313
relationship: has_role CHEBI:33937

[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" EXACT [ChEBI:]
synonym: "magnesium" RELATED [ChEBI:]
synonym: "magnesium" RELATED [ChEBI:]
synonym: "12Mg" EXACT [IUPAC:]
synonym: "Magnesium" EXACT [ChEBI:]
synonym: "Mg" EXACT [IUPAC:]
synonym: "Mg" RELATED FORMULA [ChEBI:]
synonym: "[Mg]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg.2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=RSHAOIXHUHAZPM-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: ChEBI:C00305 "KEGG COMPOUND"
xref: ChemIDplus:7439-95-4 "CAS Registry Number"
xref: Gmelin:16207 "Gmelin Registry Number"
xref: WebElements:Mg "WebElements"
is_a: CHEBI:22313
relationship: has_role CHEBI:33937

[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" EXACT [IUPAC:]
synonym: "magnesium-25" EXACT [ChEBI:]
synonym: "(25)12Mg" EXACT [IUPAC:]
synonym: "Mg" RELATED FORMULA [ChEBI:]
synonym: "[25Mg]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mg/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=FYYHWMGAXLPEAU-OUBTZVSYEY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:25107

[Term]
id: CHEBI:30501
name: beryllium atom
def: "Chemical element with relative atomic number 4." []
synonym: "Be" EXACT [IUPAC:]
synonym: "beryllium" RELATED [ChEBI:]
synonym: "Beryllium" EXACT [ChEBI:]
synonym: "4Be" EXACT [IUPAC:]
synonym: "berilio" EXACT [ChEBI:]
synonym: "beryllium" RELATED [ChEBI:]
synonym: "beryllium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Be" RELATED FORMULA [ChEBI:]
synonym: "[Be]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Be" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATBAMAFKBVZNFJ-UHFFFAOYAC" RELATED InChIKey [ChEBI:]
xref: CiteXplore:18768897 "PubMed citation"
xref: WebElements:Be "WebElements"
xref: ChemIDplus:7440-41-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-41-7 "CAS Registry Number"
xref: CiteXplore:11897645 "PubMed citation"
xref: Gmelin:16265 "Gmelin Registry Number"
xref: CiteXplore:16951350 "PubMed citation"
xref: CiteXplore:18250483 "PubMed citation"
is_a: CHEBI:22313

[Term]
id: CHEBI:33324
name: strontium atom
def: "An alkaline earth metal atom that has formula Sr." []
synonym: "38Sr" EXACT [IUPAC:]
synonym: "Sr" EXACT [IUPAC:]
synonym: "strontium" EXACT IUPAC_NAME [IUPAC:]
synonym: "estroncio" EXACT [ChEBI:]
synonym: "strontium" RELATED [ChEBI:]
synonym: "Sr" RELATED FORMULA [ChEBI:]
synonym: "[Sr]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sr.2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJNGJIPPQOFCSK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-24-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-24-6 "CAS Registry Number"
xref: WebElements:Sr "WebElements"
is_a: CHEBI:22313

[Term]
id: CHEBI:32594
name: barium atom
def: "An alkaline earth metal atom that has formula Ba." []
synonym: "56Ba" EXACT [IUPAC:]
synonym: "Barium" RELATED [ChEBI:]
synonym: "barium" RELATED [ChEBI:]
synonym: "baryum" EXACT [ChEBI:]
synonym: "barium" EXACT IUPAC_NAME [IUPAC:]
synonym: "bario" EXACT [ChEBI:]
synonym: "Ba" EXACT [IUPAC:]
synonym: "Ba" RELATED FORMULA [ChEBI:]
synonym: "[Ba]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ba.2H" RELATED InChI [ChEBI:]
synonym: "InChIKey=MUBOSUMMMUSVEO-UHFFFAOYAP" RELATED InChIKey [ChEBI:]
xref: WebElements:Ba "WebElements"
is_a: CHEBI:22313

[Term]
id: CHEBI:33325
name: radium atom
def: "An alkaline earth metal atom that has formula Ra." []
synonym: "Ra" EXACT [IUPAC:]
synonym: "radio" EXACT [ChEBI:]
synonym: "88Ra" EXACT [IUPAC:]
synonym: "radium" EXACT IUPAC_NAME [IUPAC:]
synonym: "radium" RELATED [ChEBI:]
synonym: "Ra" RELATED FORMULA [ChEBI:]
synonym: "[Ra]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ra.2H" EXACT InChI [ChEBI:]
synonym: "InChIKey=DQXWBJUMYKQGMA-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: WebElements:Ra "WebElements"
xref: ChemIDplus:7440-14-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-14-4 "CAS Registry Number"
is_a: CHEBI:22313

[Term]
id: CHEBI:33309
name: noble gas atom
synonym: "noble gas" EXACT IUPAC_NAME [IUPAC:]
synonym: "gases nobles" EXACT [ChEBI:]
synonym: "Edelgase" EXACT [ChEBI:]
synonym: "Edelgas" EXACT [ChEBI:]
synonym: "group VIII elements" EXACT [ChEBI:]
synonym: "inert gases" EXACT [ChEBI:]
synonym: "gaz nobles" EXACT [ChEBI:]
synonym: "noble gases" EXACT IUPAC_NAME [IUPAC:]
synonym: "rare gases" EXACT [ChEBI:]
synonym: "gas noble" EXACT [ChEBI:]
synonym: "group 18 elements" EXACT [IUPAC:]
synonym: "gaz noble" EXACT [ChEBI:]
synonym: "noble gas" 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" EXACT [ChEBI:]
synonym: "2He" EXACT [IUPAC:]
synonym: "He" RELATED [IUPAC:]
synonym: "helium" RELATED [ChEBI:]
synonym: "Helium" EXACT [ChEBI:]
synonym: "helium" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[He]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/He" RELATED InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-UHFFFAOYAJ" RELATED InChIKey [ChEBI:]
xref: WebElements:He "WebElements"
xref: Gmelin:16294 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7440-59-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(6)2He" EXACT [IUPAC:]
synonym: "helium-6" RELATED [ChEBI:]
synonym: "helium-6" EXACT IUPAC_NAME [IUPAC:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[6He]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-NJFSPNSNEX" EXACT 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" EXACT [IUPAC:]
synonym: "helium-8" EXACT IUPAC_NAME [IUPAC:]
synonym: "(8)2He" EXACT [IUPAC:]
synonym: "helium-8" RELATED [ChEBI:]
synonym: "He" RELATED FORMULA [ChEBI:]
synonym: "[8He]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/He/i1+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=SWQJXJOGLNCZEY-RNFDNDRNEZ" EXACT 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" EXACT [ChEBI:]
synonym: "neon" RELATED [ChEBI:]
synonym: "10Ne" EXACT [IUPAC:]
synonym: "Ne" EXACT [ChEBI:]
synonym: "neon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ne" RELATED FORMULA [ChEBI:]
synonym: "[Ne]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ne" RELATED InChI [ChEBI:]
synonym: "InChIKey=GKAOGPIIYCISHV-UHFFFAOYAG" RELATED InChIKey [ChEBI:]
xref: WebElements:Ne "WebElements"
xref: ChemIDplus:7440-01-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "argon" RELATED [ChEBI:]
synonym: "18Ar" EXACT [IUPAC:]
synonym: "argon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ar" RELATED FORMULA [ChEBI:]
synonym: "[Ar]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ar" RELATED InChI [ChEBI:]
synonym: "InChIKey=XKRFYHLGVUSROY-UHFFFAOYAW" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-37-1 "CAS Registry Number"
xref: WebElements:Ar "WebElements"
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" EXACT [IUPAC:]
synonym: "kripton" EXACT [ChEBI:]
synonym: "cripton" EXACT [ChEBI:]
synonym: "Kr" EXACT [IUPAC:]
synonym: "Kr" RELATED FORMULA [ChEBI:]
synonym: "[Kr]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Kr" RELATED InChI [ChEBI:]
synonym: "InChIKey=DNNSSWSSYDEUBZ-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7439-90-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:7439-90-9 "CAS Registry Number"
xref: WebElements:Kr "WebElements"
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" EXACT [ChemIDplus:]
synonym: "radium emanation" EXACT [ChemIDplus:]
synonym: "radon" RELATED [ChEBI:]
synonym: "Rn" EXACT [IUPAC:]
synonym: "86Rn" EXACT [IUPAC:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[Rn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Rn" RELATED InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-UHFFFAOYAZ" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:10043-92-2 "CAS Registry Number"
xref: ChemIDplus:10043-92-2 "CAS Registry Number"
xref: Gmelin:16242 "Gmelin Registry Number"
xref: WebElements:Rn "WebElements"
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" EXACT [IUPAC:]
synonym: "Tn" EXACT [ChEBI:]
synonym: "radon, isotope of mass 220" EXACT [ChemIDplus:]
synonym: "(220)Rn" EXACT [IUPAC:]
synonym: "radon-220" RELATED [ChEBI:]
synonym: "radon-220" EXACT IUPAC_NAME [IUPAC:]
synonym: "thoron" EXACT [ChemIDplus:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[220Rn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rn/i1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-YPZZEJLDEZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:22481-48-7 "CAS Registry Number"
xref: Gmelin:297037 "Gmelin Registry Number"
is_a: CHEBI:33314

[Term]
id: CHEBI:33492
name: radon-222 atom
def: "A radon atom that has formula Rn." []
synonym: "(222)Rn" EXACT [IUPAC:]
synonym: "radon-222" EXACT IUPAC_NAME [IUPAC:]
synonym: "radon-222" RELATED [ChEBI:]
synonym: "radon, isotope of mass 222" EXACT [ChemIDplus:]
synonym: "(222)86Rn" EXACT [IUPAC:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[222Rn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rn/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-IGMARMGPEX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14859-67-7 "CAS Registry Number"
is_a: CHEBI:33314

[Term]
id: CHEBI:33493
name: radon-219 atom
def: "A radon atom that has formula Rn." []
synonym: "radon-219" EXACT IUPAC_NAME [IUPAC:]
synonym: "An" RELATED [ChEBI:]
synonym: "(219)Rn" EXACT [IUPAC:]
synonym: "(219)86Rn" EXACT [IUPAC:]
synonym: "actinon" EXACT [ChEBI:]
synonym: "radon-219" RELATED [ChEBI:]
synonym: "radon, isotope of mass 219" EXACT [ChemIDplus:]
synonym: "Rn" RELATED FORMULA [ChEBI:]
synonym: "[219Rn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rn/i1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYUHGPGVQRZVTB-OIOBTWANEK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14835-02-0 "CAS Registry Number"
xref: Gmelin:297039 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "54Xe" EXACT [IUPAC:]
synonym: "Xe" EXACT [IUPAC:]
synonym: "Xenon" EXACT [KEGG COMPOUND:]
synonym: "xenon" RELATED [ChEBI:]
synonym: "Xe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Xe]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Xe" RELATED InChI [ChEBI:]
synonym: "InChIKey=FHNFHKCVQCLJFQ-UHFFFAOYAS" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-63-3 "CAS Registry Number"
xref: KEGG COMPOUND:7440-63-3 "CAS Registry Number"
xref: WebElements:Xe "WebElements"
xref: KEGG COMPOUND:C13373 "KEGG COMPOUND"
xref: Gmelin:16318 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7440-63-3 "CAS Registry Number"
is_a: CHEBI:33309
is_a: CHEBI:33560

[Term]
id: CHEBI:33560
name: p-block element atom
synonym: "p-block element" EXACT [ChEBI:]
synonym: "p-block elements" EXACT [ChEBI:]
is_a: CHEBI:33318

[Term]
id: CHEBI:33317
name: boron group element atom
synonym: "boron group elements" EXACT [ChEBI:]
synonym: "boron group element" EXACT [ChEBI:]
synonym: "group III elements" EXACT [ChEBI:]
synonym: "group 13 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "Element der Borgruppe" EXACT [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:27560
name: boron atom
alt_id: CHEBI:3152
alt_id: CHEBI:22915
def: "A boron group element atom that has formula B." []
synonym: "boracium" EXACT [ChEBI:]
synonym: "Bor" EXACT [ChEBI:]
synonym: "5B" EXACT [IUPAC:]
synonym: "bore" EXACT [ChEBI:]
synonym: "boron" RELATED [ChEBI:]
synonym: "boro" EXACT [ChEBI:]
synonym: "boron" EXACT IUPAC_NAME [IUPAC:]
synonym: "B" EXACT [KEGG COMPOUND:]
synonym: "Boron" EXACT [KEGG COMPOUND:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[B]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOXJGFHDIHLPTG-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-42-8 "CAS Registry Number"
xref: WebElements:B "WebElements"
xref: KEGG COMPOUND:C06266 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-42-8 "CAS Registry Number"
is_a: CHEBI:25585
is_a: CHEBI:33317
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "(11)B" EXACT [IUPAC:]
synonym: "B" RELATED FORMULA [ChEBI:]
synonym: "[11B]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/B/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOXJGFHDIHLPTG-IGMARMGPEF" EXACT 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" EXACT [ChEBI:]
synonym: "aluminium" RELATED [ChEBI:]
synonym: "aluminium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" EXACT [IUPAC:]
synonym: "13Al" EXACT [IUPAC:]
synonym: "Aluminium" EXACT [ChEBI:]
synonym: "aluminum" EXACT [NIST Chemistry WebBook:]
synonym: "Aluminium" EXACT [KEGG COMPOUND:]
synonym: "Al" EXACT [KEGG COMPOUND:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[Al]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Al" RELATED InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: Gmelin:16248 "Gmelin Registry Number"
xref: WebElements:Al "WebElements"
xref: ChemIDplus:7429-90-5 "CAS Registry Number"
xref: KEGG COMPOUND:7429-90-5 "CAS Registry Number"
xref: KEGG COMPOUND:C06264 "KEGG COMPOUND"
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" EXACT [ChEBI:]
synonym: "aluminum-27" EXACT [ChEBI:]
synonym: "aluminium-27" RELATED [ChEBI:]
synonym: "(27)Al" EXACT [IUPAC:]
synonym: "aluminium-27" EXACT IUPAC_NAME [IUPAC:]
synonym: "(27)13Al" EXACT [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[27Al]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-IGMARMGPEV" EXACT 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" EXACT [ChemIDplus:]
synonym: "(26)13Al" EXACT [IUPAC:]
synonym: "(26)Al" EXACT [IUPAC:]
synonym: "aluminium-26" RELATED [ChEBI:]
synonym: "aluminum, isotope of mass 26" EXACT [ChemIDplus:]
synonym: "aluminium-26" EXACT IUPAC_NAME [IUPAC:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[26Al]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-BJUDXGSMEF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14682-66-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "aluminium-28" EXACT IUPAC_NAME [IUPAC:]
synonym: "aluminium-28" RELATED [ChEBI:]
synonym: "(28)Al" EXACT [IUPAC:]
synonym: "aluminum-28" EXACT [ChemIDplus:]
synonym: "aluminum, isotope of mass 28" EXACT [ChemIDplus:]
synonym: "Al" RELATED FORMULA [ChEBI:]
synonym: "[28Al]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Al/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XAGFODPZIPBFFR-OUBTZVSYEN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14999-04-3 "CAS Registry Number"
is_a: CHEBI:28984

[Term]
id: CHEBI:49631
name: gallium atom
alt_id: CHEBI:49630
alt_id: CHEBI:33326
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" EXACT [IUPAC:]
synonym: "galio" EXACT [ChEBI:]
synonym: "31Ga" EXACT [IUPAC:]
synonym: "Ga" RELATED FORMULA [ChEBI:]
synonym: "[Ga]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ga" EXACT InChI [ChEBI:]
synonym: "InChIKey=GYHNNYVSQQEPJS-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-55-3 "CAS Registry Number"
xref: WebElements:Ga "WebElements"
xref: NIST Chemistry WebBook:7440-55-3 "CAS Registry Number"
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: "indio" EXACT [ChEBI:]
synonym: "indium" RELATED [ChEBI:]
synonym: "Indium" EXACT [ChEBI:]
synonym: "indium" EXACT IUPAC_NAME [IUPAC:]
synonym: "49In" EXACT [IUPAC:]
synonym: "In" EXACT [IUPAC:]
synonym: "In" RELATED FORMULA [ChEBI:]
synonym: "[In]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/In" EXACT InChI [ChEBI:]
synonym: "InChIKey=APFVFJFRJDLVQX-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-74-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-74-6 "CAS Registry Number"
xref: Gmelin:16297 "Gmelin Registry Number"
xref: WebElements:In "WebElements"
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" EXACT [ChEBI:]
synonym: "81Tl" EXACT [IUPAC:]
synonym: "thallium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tl" EXACT [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[Tl]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: WebElements:Tl "WebElements"
xref: NIST Chemistry WebBook:7440-28-0 "CAS Registry Number"
xref: Gmelin:16308 "Gmelin Registry Number"
xref: ChemIDplus:7440-28-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(203)81Tl" EXACT [IUPAC:]
synonym: "(203)Tl" EXACT [IUPAC:]
synonym: "thallium-203" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[203Tl]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-BJUDXGSMEE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14280-48-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "thallium, isotope of mass 205" EXACT [ChemIDplus:]
synonym: "(205)Tl" EXACT [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[205Tl]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-OUBTZVSYEM" EXACT InChIKey [ChEBI:]
xref: Gmelin:557319 "Gmelin Registry Number"
xref: ChemIDplus:14280-49-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(201)Tl" EXACT [IUPAC:]
synonym: "thallium-201" EXACT IUPAC_NAME [IUPAC:]
synonym: "thallium, isotope of mass 201" EXACT [ChemIDplus:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[201Tl]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl/i1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-OIOBTWANEH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15064-65-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(199)81Tl" EXACT [IUPAC:]
synonym: "(199)Tl" EXACT [IUPAC:]
synonym: "thallium-199" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tl" RELATED FORMULA [ChEBI:]
synonym: "[199Tl]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tl/i1-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=BKVIYDNLLOSFOA-FTXFMUIAEI" EXACT InChIKey [ChEBI:]
xref: Gmelin:1491863 "Gmelin Registry Number"
xref: ChemIDplus:15064-66-1 "CAS Registry Number"
is_a: CHEBI:30440

[Term]
id: CHEBI:33306
name: carbon group element atom
synonym: "group 14 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbonoides" EXACT [ChEBI:]
synonym: "cristallogenes" EXACT [ChEBI:]
synonym: "carbon group elements" EXACT [ChEBI:]
synonym: "carbon group element" EXACT [ChEBI:]
synonym: "group IV elements" EXACT [ChEBI:]
synonym: "cristallogene" EXACT [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:27594
name: carbon atom
alt_id: CHEBI:23009
alt_id: CHEBI:3399
def: "A carbon group element atom that has formula C." []
synonym: "Kohlenstoff" EXACT [ChEBI:]
synonym: "carbonium" EXACT [ChEBI:]
synonym: "C" RELATED [IUPAC:]
synonym: "carbono" EXACT [ChEBI:]
synonym: "6C" EXACT [IUPAC:]
synonym: "carbon" RELATED [ChEBI:]
synonym: "carbon" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbone" EXACT [ChEBI:]
synonym: "Carbon" EXACT [KEGG COMPOUND:]
synonym: "C" RELATED [KEGG COMPOUND:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[C]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: WebElements:C "WebElements"
xref: ChemIDplus:7440-44-0 "CAS Registry Number"
xref: KEGG COMPOUND:7440-44-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06265 "KEGG COMPOUND"
is_a: CHEBI:33306
relationship: has_role CHEBI:33937
is_a: CHEBI:25585

[Term]
id: CHEBI:36930
name: carbon-10 atom
def: "A carbon atom that has formula C." []
synonym: "(10)C" EXACT [IUPAC:]
synonym: "carbon, isotope of mass 10" EXACT [ChemIDplus:]
synonym: "carbon-10" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon-10" RELATED [ChEBI:]
synonym: "(10)6C" EXACT [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[10C]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/i1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-YPZZEJLDES" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15578-68-4 "CAS Registry Number"
is_a: CHEBI:27594

[Term]
id: CHEBI:36929
name: carbon-11 atom
def: "A carbon atom that has formula C." []
synonym: "(11)C" EXACT [IUPAC:]
synonym: "carbon-11" RELATED [ChEBI:]
synonym: "(11)6C" EXACT [IUPAC:]
synonym: "carbon-11" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon, isotope of mass 11" EXACT [ChemIDplus:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[11C]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-BJUDXGSMEA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14333-33-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(12)C" EXACT [IUPAC:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[12C]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-IGMARMGPEQ" EXACT 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" EXACT [ChemIDplus:]
synonym: "carbon-13" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13)6C" EXACT [IUPAC:]
synonym: "carbon-13 atom" EXACT [ChemIDplus:]
synonym: "(13)C" EXACT [IUPAC:]
synonym: "carbon-13" RELATED [ChEBI:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[13C]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-OUBTZVSYEI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14762-74-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(14)6C" EXACT [IUPAC:]
synonym: "carbon-14" EXACT IUPAC_NAME [IUPAC:]
synonym: "carbon, isotope of mass 14" EXACT [ChemIDplus:]
synonym: "C" RELATED FORMULA [ChEBI:]
synonym: "[14C]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/C/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OKTJSMMVPCPJKN-NJFSPNSNEG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14762-75-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "silicium" EXACT [ChEBI:]
synonym: "Silizium" EXACT [ChEBI:]
synonym: "silicon" RELATED [ChEBI:]
synonym: "14Si" EXACT [IUPAC:]
synonym: "Si" EXACT [IUPAC:]
synonym: "Silicon" EXACT [KEGG COMPOUND:]
synonym: "Si" EXACT [KEGG COMPOUND:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[Si]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-21-3 "CAS Registry Number"
xref: WebElements:Si "WebElements"
xref: KEGG COMPOUND:C06263 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "(29)Si" EXACT [IUPAC:]
synonym: "silicon-29" RELATED [ChEBI:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[29Si]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-OUBTZVSYER" EXACT 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" EXACT IUPAC_NAME [IUPAC:]
synonym: "(28)14Si" EXACT [IUPAC:]
synonym: "silicon-28" RELATED [ChEBI:]
synonym: "(28)Si" EXACT [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[28Si]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-IGMARMGPEZ" EXACT 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" EXACT [IUPAC:]
synonym: "(30)Si" EXACT [IUPAC:]
synonym: "silicon-30" EXACT IUPAC_NAME [IUPAC:]
synonym: "silicon-30" RELATED [ChEBI:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[30Si]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-NJFSPNSNEP" EXACT 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" EXACT [IUPAC:]
synonym: "silicon-31" RELATED [ChEBI:]
synonym: "silicon-31" EXACT IUPAC_NAME [IUPAC:]
synonym: "(31)14Si" EXACT [IUPAC:]
synonym: "silicon, isotope of mass 31" EXACT [ChemIDplus:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[31Si]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/i1+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-AKLPVKDBEA" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14276-49-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "silicon-32" EXACT IUPAC_NAME [IUPAC:]
synonym: "(32)14Si" EXACT [IUPAC:]
synonym: "silicon-32" RELATED [ChEBI:]
synonym: "(32)Si" EXACT [IUPAC:]
synonym: "Si" RELATED FORMULA [ChEBI:]
synonym: "[32Si]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Si/i1+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=XUIMIQQOPSSXEZ-RNFDNDRNER" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15092-72-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "germanium" RELATED [ChEBI:]
synonym: "32Ge" EXACT [IUPAC:]
synonym: "germanio" EXACT [ChEBI:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[Ge]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ge" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNPVGFCGXDBREM-UHFFFAOYAD" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-56-4 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-56-4 "CAS Registry Number"
xref: WebElements:Ge "WebElements"
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" EXACT [IUPAC:]
synonym: "(73)32Ge" EXACT [IUPAC:]
synonym: "germanium-73" EXACT [ChEBI:]
synonym: "Ge" RELATED FORMULA [ChEBI:]
synonym: "[73Ge]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ge/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=GNPVGFCGXDBREM-IGMARMGPEB" EXACT 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" EXACT [ChEBI:]
synonym: "tin" RELATED [ChEBI:]
synonym: "tin" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED [IUPAC:]
synonym: "etain" EXACT [ChEBI:]
synonym: "stannum" EXACT [IUPAC:]
synonym: "50Sn" EXACT [IUPAC:]
synonym: "Zinn" EXACT [ChemIDplus:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[Sn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Sn" RELATED InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-UHFFFAOYAJ" RELATED InChIKey [ChEBI:]
xref: WebElements:Sn "WebElements"
xref: ChemIDplus:7440-31-5 "CAS Registry Number"
xref: ChEBI:c0585 "UM-BBD compID"
is_a: CHEBI:33521
relationship: has_role CHEBI:27027
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" EXACT [IUPAC:]
synonym: "(119)50Sn" EXACT [IUPAC:]
synonym: "tin-119" EXACT IUPAC_NAME [IUPAC:]
synonym: "tin-119" RELATED [ChEBI:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[119Sn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-IGMARMGPEH" EXACT 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" EXACT [IUPAC:]
synonym: "(120)Sn" EXACT [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[120Sn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-OUBTZVSYEZ" EXACT 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" EXACT [IUPAC:]
synonym: "(118)50Sn" EXACT [IUPAC:]
synonym: "tin-118" RELATED [ChEBI:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[118Sn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-BJUDXGSMER" EXACT 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" EXACT [IUPAC:]
synonym: "tin-116" EXACT IUPAC_NAME [IUPAC:]
synonym: "(116)Sn" EXACT [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[116Sn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/i1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-OIOBTWANEU" EXACT 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" EXACT [IUPAC:]
synonym: "tin-117" RELATED [ChEBI:]
synonym: "tin-117" EXACT IUPAC_NAME [IUPAC:]
synonym: "(117)50Sn" EXACT [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[117Sn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/i1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-YPZZEJLDEJ" EXACT 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" EXACT [IUPAC:]
synonym: "(115)50Sn" EXACT [IUPAC:]
synonym: "tin-115" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sn" RELATED FORMULA [ChEBI:]
synonym: "[115Sn]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sn/i1-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=ATJFFYVFTNAWJD-AHCXROLUEH" EXACT 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" EXACT [ChEBI:]
synonym: "Pb" RELATED [IUPAC:]
synonym: "lead" EXACT IUPAC_NAME [IUPAC:]
synonym: "Blei" EXACT [ChEBI:]
synonym: "plomo" EXACT [ChEBI:]
synonym: "82Pb" EXACT [IUPAC:]
synonym: "plumbum" EXACT [IUPAC:]
synonym: "lead" RELATED [ChEBI:]
synonym: "Pb" RELATED FORMULA [ChEBI:]
synonym: "[Pb]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Pb" RELATED InChI [ChEBI:]
synonym: "InChIKey=WABPQHHGFIMREM-UHFFFAOYAT" RELATED InChIKey [ChEBI:]
xref: ChEBI:C06696 "KEGG COMPOUND"
xref: WebElements:Pb "WebElements"
is_a: CHEBI:33521
is_a: CHEBI:33306

[Term]
id: CHEBI:33300
name: pnictogen
synonym: "pnictogenes" EXACT [ChEBI:]
synonym: "nitrogenoides" EXACT [ChEBI:]
synonym: "pnictogene" EXACT [ChEBI:]
synonym: "group V elements" EXACT [ChEBI:]
synonym: "group 15 elements" EXACT [ChEBI:]
synonym: "pnictogens" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogenoideos" EXACT [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:25555
name: nitrogen atom
synonym: "7N" EXACT [IUPAC:]
synonym: "N" RELATED [IUPAC:]
synonym: "azote" EXACT [IUPAC:]
synonym: "Stickstoff" EXACT [ChEBI:]
synonym: "nitrogeno" EXACT [ChEBI:]
synonym: "nitrogen" RELATED [ChEBI:]
synonym: "nitrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "N" RELATED FORMULA [ChEBI:]
xref: WebElements:N "WebElements"
is_a: CHEBI:25585
is_a: CHEBI:33300
relationship: has_role CHEBI:33937

[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" EXACT [IUPAC:]
synonym: "nitrogen, isotope of mass 15" EXACT [ChemIDplus:]
synonym: "(15)7N" EXACT [IUPAC:]
synonym: "nitrogen-15" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen-15" RELATED [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:14390-96-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "nitrogen-13" EXACT IUPAC_NAME [IUPAC:]
synonym: "(13)7N" EXACT [IUPAC:]
synonym: "nitrogen, isotope of mass 13" EXACT [ChemIDplus:]
synonym: "nitrogen-13" RELATED [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:13981-22-1 "CAS Registry Number"
is_a: CHEBI:25555

[Term]
id: CHEBI:36936
name: nitrogen-16 atom
synonym: "(16)N" EXACT [IUPAC:]
synonym: "nitrogen-16" EXACT IUPAC_NAME [IUPAC:]
synonym: "nitrogen, isotope of mass 16" EXACT [ChemIDplus:]
synonym: "(16)7N" EXACT [IUPAC:]
synonym: "nitrogen-16" RELATED [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:13981-62-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(17)N" EXACT [ChEBI:]
synonym: "N" RELATED FORMULA [ChEBI:]
xref: ChemIDplus:14914-35-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(14)N" EXACT [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" EXACT [ChEBI:]
synonym: "fosforo" EXACT [ChEBI:]
synonym: "15P" EXACT [IUPAC:]
synonym: "P" RELATED [IUPAC:]
synonym: "phosphore" EXACT [ChEBI:]
synonym: "phosphorus" EXACT IUPAC_NAME [IUPAC:]
synonym: "Phosphorus" EXACT [KEGG COMPOUND:]
synonym: "P" RELATED [KEGG COMPOUND:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[P]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/P" RELATED InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-UHFFFAOYAC" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7723-14-0 "CAS Registry Number"
xref: WebElements:P "WebElements"
xref: Gmelin:16235 "Gmelin Registry Number"
xref: KEGG COMPOUND:7723-14-0 "CAS Registry Number"
xref: KEGG COMPOUND:C06262 "KEGG COMPOUND"
is_a: CHEBI:33300
relationship: has_role CHEBI:33937
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: "(31)P" EXACT [IUPAC:]
synonym: "phosphorus-31" RELATED [ChEBI:]
synonym: "phosphorus-31" EXACT IUPAC_NAME [IUPAC:]
synonym: "(31)15P" EXACT [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[31P]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-IGMARMGPEA" EXACT 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" EXACT [IUPAC:]
synonym: "(32)15P" EXACT [IUPAC:]
synonym: "phosphorus-32" RELATED [ChEBI:]
synonym: "phosphorus-32" EXACT IUPAC_NAME [IUPAC:]
synonym: "phosphorus, isotope of mass 32" EXACT [ChemIDplus:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[32P]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-OUBTZVSYES" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14596-37-3 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(33)15P" EXACT [IUPAC:]
synonym: "(33)P" EXACT [IUPAC:]
synonym: "P" RELATED FORMULA [ChEBI:]
synonym: "[33P]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/P/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=OAICVXFJPJFONN-NJFSPNSNEQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15749-66-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Arsen" EXACT [ChemIDplus:]
synonym: "33As" EXACT [IUPAC:]
synonym: "arsenico" EXACT [ChEBI:]
synonym: "arsenic" RELATED [ChEBI:]
synonym: "Arsenic" EXACT [KEGG COMPOUND:]
synonym: "As" EXACT [KEGG COMPOUND:]
synonym: "As" RELATED FORMULA [ChEBI:]
synonym: "[As]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/As" EXACT InChI [ChEBI:]
synonym: "InChIKey=RQNWIZPPADIBDY-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-38-2 "CAS Registry Number"
xref: WebElements:As "WebElements"
xref: KEGG COMPOUND:C06269 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-38-2 "CAS Registry Number"
is_a: CHEBI:33300
relationship: has_role CHEBI:27027

[Term]
id: CHEBI:30513
name: antimony atom
def: "A pnictogen that has formula Sb." []
synonym: "Antimon" EXACT [ChEBI:]
synonym: "antimoine" EXACT [ChEBI:]
synonym: "Sb" EXACT [IUPAC:]
synonym: "antimonio" EXACT [ChEBI:]
synonym: "51Sb" EXACT [IUPAC:]
synonym: "antimony" EXACT IUPAC_NAME [IUPAC:]
synonym: "stibium" EXACT [IUPAC:]
synonym: "antimony" RELATED [ChEBI:]
synonym: "Sb" RELATED FORMULA [ChEBI:]
synonym: "[Sb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sb" EXACT InChI [ChEBI:]
synonym: "InChIKey=WATWJIUSRGPENY-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: WebElements:Sb "WebElements"
is_a: CHEBI:33300

[Term]
id: CHEBI:33301
name: bismuth atom
def: "A pnictogen that has formula Bi." []
synonym: "Bi" EXACT [IUPAC:]
synonym: "bismuth" RELATED [ChEBI:]
synonym: "bismuth" EXACT IUPAC_NAME [IUPAC:]
synonym: "Wismut" EXACT [ChEBI:]
synonym: "83Bi" EXACT [IUPAC:]
synonym: "bismuto" EXACT [ChEBI:]
synonym: "Bismut" EXACT [ChEBI:]
synonym: "Bi" RELATED FORMULA [ChEBI:]
synonym: "[Bi]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bi" EXACT InChI [ChEBI:]
synonym: "InChIKey=JCXGWMGPZLAOME-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: WebElements:Bi "WebElements"
xref: ChemIDplus:7440-69-9 "CAS Registry Number"
is_a: CHEBI:33300
is_a: CHEBI:33521

[Term]
id: CHEBI:33303
name: chalcogen
synonym: "calcogeno" EXACT [ChEBI:]
synonym: "chalcogene" EXACT [ChEBI:]
synonym: "chalcogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "anfigeno" EXACT [ChEBI:]
synonym: "group VI elements" EXACT [ChEBI:]
synonym: "Chalkogene" EXACT [ChEBI:]
synonym: "chalcogenes" EXACT [ChEBI:]
synonym: "calcogenos" EXACT [ChEBI:]
synonym: "chalcogens" EXACT IUPAC_NAME [IUPAC:]
synonym: "group 16 elements" EXACT [ChEBI:]
synonym: "anfigenos" EXACT [ChEBI:]
synonym: "Chalkogen" EXACT [ChEBI:]
is_a: CHEBI:33560

[Term]
id: CHEBI:25805
name: oxygen atom
def: "A chalcogen that has formula O." []
synonym: "O" EXACT [IUPAC:]
synonym: "8O" EXACT [IUPAC:]
synonym: "oxygen" RELATED [ChEBI:]
synonym: "oxygene" EXACT [ChEBI:]
synonym: "oxygen" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sauerstoff" EXACT [ChEBI:]
synonym: "oxigeno" EXACT [ChEBI:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[O]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/O" RELATED InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-UHFFFAOYAJ" RELATED InChIKey [ChEBI:]
xref: ChEBI:C00007 "KEGG COMPOUND"
xref: WebElements:O "WebElements"
is_a: CHEBI:25585
is_a: CHEBI:33303
relationship: has_role CHEBI:33937

[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" EXACT [ChEBI:]
synonym: "oxygen-18" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxygen-18" RELATED [ChEBI:]
synonym: "(18)8O" EXACT [IUPAC:]
synonym: "heavy oxygen" EXACT [ChEBI:]
synonym: "oxygen, isotope of mass 18" EXACT [ChemIDplus:]
synonym: "(18)O" EXACT [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[18O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-NJFSPNSNEX" EXACT InChIKey [ChEBI:]
xref: Gmelin:17562 "Gmelin Registry Number"
xref: ChemIDplus:14797-71-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "oxygen-16" RELATED [ChEBI:]
synonym: "oxygen-16" EXACT IUPAC_NAME [IUPAC:]
synonym: "(16)O" EXACT [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[16O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-IGMARMGPEH" EXACT InChIKey [ChEBI:]
xref: Gmelin:17560 "Gmelin Registry Number"
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: "(17)O" EXACT [IUPAC:]
synonym: "oxygen-17" RELATED [ChEBI:]
synonym: "oxygen-17" EXACT IUPAC_NAME [IUPAC:]
synonym: "(17)8O" EXACT [IUPAC:]
synonym: "oxygen, isotope of mass 17" EXACT [ChemIDplus:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[17O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-OUBTZVSYEZ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13968-48-4 "CAS Registry Number"
xref: Gmelin:17561 "Gmelin Registry Number"
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, isotope of mass 15" EXACT [ChemIDplus:]
synonym: "oxygen-15" RELATED [ChEBI:]
synonym: "(15)O" EXACT [IUPAC:]
synonym: "(15)8O" EXACT [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[15O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-BJUDXGSMER" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13982-43-9 "CAS Registry Number"
xref: Gmelin:316575 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "oxygen-19" EXACT IUPAC_NAME [IUPAC:]
synonym: "(19)8O" EXACT [IUPAC:]
synonym: "O" RELATED FORMULA [ChEBI:]
synonym: "[19O]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/O/i1+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=QVGXLLKOCUKJST-AKLPVKDBEI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13982-18-8 "CAS Registry Number"
is_a: CHEBI:25805

[Term]
id: CHEBI:26833
name: sulfur atom
def: "A chalcogen that has formula S." []
synonym: "16S" EXACT [IUPAC:]
synonym: "sulfur" RELATED [UniProt:]
synonym: "theion" EXACT [IUPAC:]
synonym: "sulphur" RELATED [ChEBI:]
synonym: "soufre" EXACT [ChEBI:]
synonym: "sulfur" RELATED [ChEBI:]
synonym: "sulfur" EXACT IUPAC_NAME [IUPAC:]
synonym: "Schwefel" EXACT [ChEBI:]
synonym: "azufre" EXACT [ChEBI:]
synonym: "S" RELATED [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7704-34-9 "CAS Registry Number"
xref: WebElements:S "WebElements"
xref: ChemIDplus:7704-34-9 "CAS Registry Number"
xref: ChEBI:C00087 "KEGG COMPOUND"
is_a: CHEBI:25585
is_a: CHEBI:33303
relationship: has_role CHEBI:33937

[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" EXACT [ChemIDplus:]
synonym: "(32)S" EXACT [IUPAC:]
synonym: "sulphur-32" EXACT [ChEBI:]
synonym: "(32)16S" EXACT [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[32S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-IGMARMGPEG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13981-57-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "sulfur-33" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur-33" RELATED [ChEBI:]
synonym: "(33)16S" EXACT [IUPAC:]
synonym: "sulfur, isotope of mass 33" EXACT [ChemIDplus:]
synonym: "sulphur-33" EXACT [ChEBI:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[33S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-OUBTZVSYEY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14257-58-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(34)S" EXACT [IUPAC:]
synonym: "(34)16S" EXACT [IUPAC:]
synonym: "sulphur-34" EXACT [ChEBI:]
synonym: "sulfur-34" EXACT IUPAC_NAME [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[34S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-NJFSPNSNEW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13965-97-4 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "(36)16S" EXACT [IUPAC:]
synonym: "sulfur-36" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulfur, isotope of mass 36" EXACT [ChemIDplus:]
synonym: "(36)S" EXACT [IUPAC:]
synonym: "sulfur-36" RELATED [ChEBI:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[36S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/i1+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-RNFDNDRNEY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14682-80-5 "CAS Registry Number"
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: "(35)S" EXACT [IUPAC:]
synonym: "sulfur-35" RELATED [ChEBI:]
synonym: "sulfur, isotope of mass 35" EXACT [ChemIDplus:]
synonym: "sulfur-35" EXACT IUPAC_NAME [IUPAC:]
synonym: "sulphur-35" EXACT [ChEBI:]
synonym: "(35)16S" EXACT [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[35S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/i1+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-AKLPVKDBEH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15117-53-0 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "sulfur-37" EXACT IUPAC_NAME [IUPAC:]
synonym: "(37)S" EXACT [IUPAC:]
synonym: "sulphur-37" EXACT [ChEBI:]
synonym: "(37)16S" EXACT [IUPAC:]
synonym: "sulfur-37" RELATED [ChEBI:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[37S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/i1+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-BKFZFHPZEP" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15753-06-7 "CAS Registry Number"
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: "sulphur-38" EXACT [ChEBI:]
synonym: "sulfur-38" RELATED [ChEBI:]
synonym: "sulfur, isotope of mass 38" EXACT [ChemIDplus:]
synonym: "(38)16S" EXACT [IUPAC:]
synonym: "sulfur-38" EXACT IUPAC_NAME [IUPAC:]
synonym: "(38)S" EXACT [IUPAC:]
synonym: "S" RELATED FORMULA [ChEBI:]
synonym: "[38S]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/S/i1+6" EXACT InChI [ChEBI:]
synonym: "InChIKey=NINIDFKCEFEMDL-LZFNBGRKEW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15759-21-4 "CAS Registry Number"
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" EXACT [ChemIDplus:]
synonym: "34Se" EXACT [IUPAC:]
synonym: "selenium" RELATED [ChEBI:]
synonym: "selenium" RELATED [ChEBI:]
synonym: "selenio" EXACT [ChEBI:]
synonym: "selenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se" EXACT [IUPAC:]
synonym: "Selenium" EXACT [KEGG COMPOUND:]
synonym: "Se" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Se" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUGBHKTXTAQXES-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: WebElements:Se "WebElements"
xref: ChemIDplus:7782-49-2 "CAS Registry Number"
xref: KEGG COMPOUND:C01529 "KEGG COMPOUND"
xref: KEGG COMPOUND:7782-49-2 "CAS Registry Number"
is_a: CHEBI:33303
is_a: CHEBI:25585
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "(77)Se" EXACT [IUPAC:]
synonym: "selenium-77" RELATED [ChEBI:]
synonym: "selenium-77" EXACT IUPAC_NAME [IUPAC:]
synonym: "Se" RELATED FORMULA [ChEBI:]
synonym: "[77Se]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Se/i1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=BUGBHKTXTAQXES-YPZZEJLDEK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27568

[Term]
id: CHEBI:30452
name: tellurium atom
def: "A chalcogen that has formula Te." []
synonym: "tellure" EXACT [ChEBI:]
synonym: "52Te" EXACT [IUPAC:]
synonym: "teluro" EXACT [ChEBI:]
synonym: "tellurium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tellur" EXACT [ChEBI:]
synonym: "tellurium" RELATED [ChEBI:]
synonym: "Te" EXACT [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[Te]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Te" EXACT InChI [ChEBI:]
synonym: "InChIKey=PORWMNRCUJJQNO-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: WebElements:Te "WebElements"
xref: NIST Chemistry WebBook:13494-80-9 "CAS Registry Number"
xref: ChemIDplus:13494-80-9 "CAS Registry Number"
xref: Gmelin:16309 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "(125)Te" EXACT [IUPAC:]
synonym: "Te" RELATED FORMULA [ChEBI:]
synonym: "[125Te]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Te/i1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=PORWMNRCUJJQNO-OIOBTWANEN" EXACT 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" EXACT [IUPAC:]
synonym: "polonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Po" EXACT [IUPAC:]
synonym: "polonio" EXACT [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:40435 "Gmelin Registry Number"
xref: ChemIDplus:7440-08-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-08-6 "CAS Registry Number"
xref: WebElements:Po "WebElements"
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" EXACT [IUPAC:]
synonym: "polonium-210" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium, isotope of mass 210" EXACT [ChemIDplus:]
synonym: "(210)84Po" EXACT [IUPAC:]
synonym: "polonium-210" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[210Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-OUBTZVSYEY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13981-52-7 "CAS Registry Number"
xref: Gmelin:76756 "Gmelin Registry Number"
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" EXACT [ChemIDplus:]
synonym: "(211)Po" EXACT [IUPAC:]
synonym: "polonium-211" EXACT IUPAC_NAME [IUPAC:]
synonym: "(211)84Po" EXACT [IUPAC:]
synonym: "polonium-211" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[211Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-NJFSPNSNEW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15735-83-8 "CAS Registry Number"
xref: Gmelin:41683 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "polonium, isotope of mass 212" EXACT [ChemIDplus:]
synonym: "polonium-212" RELATED [ChEBI:]
synonym: "polonium-212" EXACT IUPAC_NAME [IUPAC:]
synonym: "(212)84Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[212Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-AKLPVKDBEH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15389-34-1 "CAS Registry Number"
xref: Gmelin:41677 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "polonium-213" RELATED [ChEBI:]
synonym: "polonium-213" EXACT IUPAC_NAME [IUPAC:]
synonym: "(213)84Po" EXACT [IUPAC:]
synonym: "polonium, isotope of mass 213" EXACT [ChemIDplus:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[213Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+4" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-RNFDNDRNEY" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15756-57-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "polonium-214" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium, isotope of mass 214" EXACT [ChemIDplus:]
synonym: "(214)Po" EXACT [IUPAC:]
synonym: "polonium-214" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[214Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+5" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-BKFZFHPZEP" EXACT InChIKey [ChEBI:]
xref: Gmelin:41679 "Gmelin Registry Number"
xref: ChemIDplus:15735-67-8 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "polonium, isotope of mass 215" EXACT [ChemIDplus:]
synonym: "(215)84Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[215Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+6" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-LZFNBGRKEW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15706-52-2 "CAS Registry Number"
xref: Gmelin:41680 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "polonium-216" RELATED [ChEBI:]
synonym: "polonium, isotope of mass 216" EXACT [ChemIDplus:]
synonym: "(216)84Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[216Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+7" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-RKEGKUSMEJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15756-58-8 "CAS Registry Number"
xref: Gmelin:41684 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "(217)84Po" EXACT [IUPAC:]
synonym: "polonium-217" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-217" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[217Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+8" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-CONNIKPHES" EXACT 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" EXACT [IUPAC:]
synonym: "polonium-218" RELATED [ChEBI:]
synonym: "polonium-218" EXACT IUPAC_NAME [IUPAC:]
synonym: "(218)84Po" EXACT [IUPAC:]
synonym: "polonium, isotope of mass 218" EXACT [ChemIDplus:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[218Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+9" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-KUYOKYOWEU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15422-74-9 "CAS Registry Number"
xref: Gmelin:41685 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "(190)Po" EXACT [IUPAC:]
synonym: "polonium-190" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[190Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-19" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-BTCYYSDAET" EXACT 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" EXACT [IUPAC:]
synonym: "(191)84Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[191Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-18" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-ZWLOOBQPEU" EXACT 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" EXACT [IUPAC:]
synonym: "(192)84Po" EXACT [IUPAC:]
synonym: "polonium-192" RELATED [ChEBI:]
synonym: "polonium-192" EXACT IUPAC_NAME [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[192Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-17" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-MEAORNGAEU" EXACT 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: "(193)Po" EXACT [IUPAC:]
synonym: "polonium-193" RELATED [ChEBI:]
synonym: "(193)84Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[193Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-16" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-KLOSUXQXEZ" EXACT 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" EXACT [IUPAC:]
synonym: "(194)Po" EXACT [IUPAC:]
synonym: "polonium-194" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[194Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-15" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-LPJXZZDMEL" EXACT 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" EXACT [IUPAC:]
synonym: "polonium-195" RELATED [ChEBI:]
synonym: "(195)Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[195Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-14" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DWTUDRKQEK" EXACT 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" EXACT [IUPAC:]
synonym: "(196)84Po" EXACT [IUPAC:]
synonym: "polonium-196" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-196" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[196Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-13" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-QAPNMCNYER" EXACT 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" EXACT [ChEBI:]
synonym: "polonium-197" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-197" RELATED [ChEBI:]
synonym: "(197)Po" EXACT [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[197Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-12" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DFNMHJECET" EXACT 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" EXACT [IUPAC:]
synonym: "(198)Po" EXACT [IUPAC:]
synonym: "polonium-198" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[198Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-11" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DSSHQIQSEC" EXACT 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" EXACT [IUPAC:]
synonym: "polonium-199" EXACT IUPAC_NAME [IUPAC:]
synonym: "polonium-199" RELATED [ChEBI:]
synonym: "(199)Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[199Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-10" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-CBESVEIWEU" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:37360
name: polonium-200 atom
def: "A polonium atom that has formula Po." []
synonym: "(200)Po" EXACT [IUPAC:]
synonym: "polonium-200" RELATED [ChEBI:]
synonym: "polonium-200" EXACT IUPAC_NAME [IUPAC:]
synonym: "(200)84Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[200Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-9" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-DBXDQKISEA" EXACT 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" EXACT [IUPAC:]
synonym: "(201)84Po" EXACT [IUPAC:]
synonym: "polonium-201" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[201Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-8" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-QQVBLGSIET" EXACT 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" EXACT [IUPAC:]
synonym: "polonium-202" EXACT IUPAC_NAME [IUPAC:]
synonym: "(202)Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[202Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-7" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-NOHWODKXES" EXACT 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" EXACT [IUPAC:]
synonym: "(203)Po" EXACT [IUPAC:]
synonym: "polonium-203" RELATED [ChEBI:]
synonym: "polonium, isotope of mass 203" EXACT [ChemIDplus:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[203Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-VENIDDJXEQ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16729-74-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(204)84Po" EXACT [IUPAC:]
synonym: "polonium-204" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[204Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-5" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-FTXFMUIAEU" EXACT 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" EXACT [ChemIDplus:]
synonym: "(205)84Po" EXACT [IUPAC:]
synonym: "polonium-205" EXACT IUPAC_NAME [IUPAC:]
synonym: "(205)Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[205Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-4" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-AHCXROLUEG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:16729-76-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(206)Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[206Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-3" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-OIOBTWANET" EXACT 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" EXACT [IUPAC:]
synonym: "polonium-207" EXACT IUPAC_NAME [IUPAC:]
synonym: "(207)Po" EXACT [IUPAC:]
synonym: "polonium, isotope of mass 207" EXACT [ChemIDplus:]
synonym: "polonium-207" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[207Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-2" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-YPZZEJLDEI" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:15720-45-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(208)Po" EXACT [IUPAC:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[208Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-BJUDXGSMEQ" EXACT 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" EXACT [IUPAC:]
synonym: "polonium-209" EXACT IUPAC_NAME [IUPAC:]
synonym: "(209)84Po" EXACT [IUPAC:]
synonym: "polonium-209" RELATED [ChEBI:]
synonym: "Po" RELATED FORMULA [ChEBI:]
synonym: "[209Po]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Po/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=HZEBHPIOVYHPMT-IGMARMGPEG" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33313

[Term]
id: CHEBI:24473
name: halogen
synonym: "halogene" EXACT [ChEBI:]
synonym: "halogenos" EXACT [ChEBI:]
synonym: "group VII elements" EXACT [ChEBI:]
synonym: "group 17 elements" EXACT [ChEBI:]
synonym: "Halogene" EXACT [ChEBI:]
synonym: "halogeno" EXACT [ChEBI:]
synonym: "halogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "halogenes" EXACT [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" EXACT [ChEBI:]
synonym: "Brom" RELATED [ChEBI:]
synonym: "bromum" EXACT [ChEBI:]
synonym: "bromine" RELATED [ChEBI:]
synonym: "35Br" EXACT [IUPAC:]
synonym: "Br" RELATED FORMULA [ChEBI:]
synonym: "[Br]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Br" RELATED InChI [ChEBI:]
synonym: "InChIKey=WKBOTKDWSSQWDR-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: WebElements:Br "WebElements"
is_a: CHEBI:24473
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "(79)35Br" EXACT [IUPAC:]
synonym: "bromine-79" EXACT [ChEBI:]
synonym: "Br" RELATED FORMULA [ChEBI:]
synonym: "[79Br]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Br/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WKBOTKDWSSQWDR-BJUDXGSMEW" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22927

[Term]
id: CHEBI:23116
name: chlorine atom
def: "A halogen that has formula Cl." []
synonym: "17Cl" EXACT [IUPAC:]
synonym: "cloro" EXACT [ChEBI:]
synonym: "chlore" EXACT [ChEBI:]
synonym: "chlorum" EXACT [ChEBI:]
synonym: "Chlor" EXACT [ChEBI:]
synonym: "Cl" EXACT [IUPAC:]
synonym: "chlorine" RELATED [ChEBI:]
synonym: "chlorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cl" RELATED FORMULA [ChEBI:]
synonym: "[Cl]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Cl" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZAMOUSCENKQFHK-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: WebElements:Cl "WebElements"
is_a: CHEBI:24473
relationship: has_role CHEBI:27027

[Term]
id: CHEBI:24061
name: fluorine atom
def: "A halogen that has formula F." []
synonym: "fluor" EXACT [ChEBI:]
synonym: "fluorine" RELATED [ChEBI:]
synonym: "Fluor" EXACT [ChemIDplus:]
synonym: "fluorum" EXACT [ChEBI:]
synonym: "fluorine" EXACT IUPAC_NAME [IUPAC:]
synonym: "9F" EXACT [IUPAC:]
synonym: "fluor" EXACT [ChEBI:]
synonym: "F" RELATED [IUPAC:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[F]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/F" RELATED InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-UHFFFAOYAX" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7782-41-4 "CAS Registry Number"
xref: WebElements:F "WebElements"
is_a: CHEBI:24473
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "(18)F" EXACT [IUPAC:]
synonym: "fluorine, isotope of mass 18" EXACT [ChemIDplus:]
synonym: "fluorine-18" RELATED [ChEBI:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[18F]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-BJUDXGSMEF" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:13981-56-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "fluorine-19" EXACT IUPAC_NAME [IUPAC:]
synonym: "(19)F" EXACT [ChEBI:]
synonym: "fluorine-19" RELATED [ChEBI:]
synonym: "F" RELATED FORMULA [ChEBI:]
synonym: "[19F]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/F/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=YCKRFDGAMUMZLT-IGMARMGPEV" EXACT InChIKey [ChEBI:]
is_a: CHEBI:24061

[Term]
id: CHEBI:24859
name: iodine atom
def: "Chemical element with relative atomic number 53." []
synonym: "iodine" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine" RELATED [ChEBI:]
synonym: "J" EXACT [ChEBI:]
synonym: "iode" EXACT [ChEBI:]
synonym: "iodium" EXACT [ChEBI:]
synonym: "yodo" EXACT [ChEBI:]
synonym: "Iod" EXACT [ChEBI:]
synonym: "I" RELATED [ChEBI:]
synonym: "Jod" RELATED [ChEBI:]
synonym: "53I" EXACT [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[I]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/I" RELATED InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-UHFFFAOYAV" RELATED InChIKey [ChEBI:]
xref: WebElements:I "WebElements"
is_a: CHEBI:24473
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "iodine-127" EXACT IUPAC_NAME [IUPAC:]
synonym: "iodine-127" RELATED [ChEBI:]
synonym: "(127)53I" EXACT [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[127I]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/I/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-IGMARMGPET" EXACT 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" EXACT [IUPAC:]
synonym: "iodine-129" RELATED [ChEBI:]
synonym: "(129)I" EXACT [IUPAC:]
synonym: "I" RELATED FORMULA [ChEBI:]
synonym: "[129I]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/I/i1+2" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZCYVEMRRCGMTRW-NJFSPNSNEJ" EXACT 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: "Astat" EXACT [ChEBI:]
synonym: "astate" EXACT [ChEBI:]
synonym: "At" EXACT [IUPAC:]
synonym: "85At" EXACT [IUPAC:]
synonym: "astato" EXACT [ChEBI:]
synonym: "astatine" EXACT IUPAC_NAME [IUPAC:]
synonym: "At" RELATED FORMULA [ChEBI:]
synonym: "[At]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/At" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYXHOMYVWAEKHL-UHFFFAOYAP" RELATED InChIKey [ChEBI:]
xref: WebElements:At "WebElements"
xref: ChemIDplus:7440-68-8 "CAS Registry Number"
xref: Gmelin:40440 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7440-68-8 "CAS Registry Number"
is_a: CHEBI:24473

[Term]
id: CHEBI:33559
name: s-block element atom
synonym: "s-block elements" EXACT [ChEBI:]
synonym: "s-block element" EXACT [ChEBI:]
is_a: CHEBI:33250

[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: "Wasserstoff" EXACT [ChEBI:]
synonym: "hydrogen" EXACT IUPAC_NAME [IUPAC:]
synonym: "hidrogeno" EXACT [ChEBI:]
synonym: "H" RELATED [IUPAC:]
synonym: "1H" EXACT [IUPAC:]
synonym: "hydrogene" EXACT [ChEBI:]
synonym: "H" RELATED FORMULA [ChEBI:]
synonym: "[H]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/H2/h1H" RELATED InChI [ChEBI:]
synonym: "InChIKey=UFHFLCQGNIYNRP-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: WebElements:H "WebElements"
is_a: CHEBI:25585
is_a: CHEBI:33559
relationship: has_role CHEBI:33937

[Term]
id: CHEBI:33521
name: metal atom
alt_id: CHEBI:6788
alt_id: CHEBI:25217
synonym: "metal" RELATED [ChEBI:]
synonym: "metaux" EXACT [ChEBI:]
synonym: "Metalle" EXACT [ChEBI:]
synonym: "metallum" EXACT [ChEBI:]
synonym: "metal" RELATED [ChEBI:]
synonym: "metales" EXACT [ChEBI:]
synonym: "Metal" EXACT [KEGG COMPOUND:]
synonym: "metals" EXACT [ChEBI:]
synonym: "metal" EXACT IUPAC_NAME [IUPAC:]
synonym: "Metall" EXACT [ChEBI:]
xref: KEGG COMPOUND:C00050 "KEGG COMPOUND"
is_a: CHEBI:33250

[Term]
id: CHEBI:33561
name: d-block element atom
synonym: "d-block element" EXACT [ChEBI:]
synonym: "d-block elements" EXACT [ChEBI:]
is_a: CHEBI:33521

[Term]
id: CHEBI:33340
name: zinc group element atom
synonym: "zinc group elements" EXACT [ChEBI:]
synonym: "zinc group element" EXACT [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" EXACT [IUPAC:]
synonym: "zinc" EXACT IUPAC_NAME [IUPAC:]
synonym: "cinc" EXACT [ChEBI:]
synonym: "Zink" EXACT [ChEBI:]
synonym: "30Zn" EXACT [IUPAC:]
synonym: "zincum" EXACT [ChEBI:]
synonym: "zinc" RELATED [ChEBI:]
synonym: "Zn" RELATED FORMULA [ChEBI:]
synonym: "[Zn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Zn" RELATED InChI [ChEBI:]
synonym: "InChIKey=HCHKCACWOHOZIP-UHFFFAOYAS" RELATED InChIKey [ChEBI:]
xref: Gmelin:16321 "Gmelin Registry Number"
xref: ChemIDplus:7440-66-6 "CAS Registry Number"
xref: ChEBI:C00038 "KEGG COMPOUND"
xref: WebElements:Zn "WebElements"
relationship: has_role CHEBI:27027
is_a: CHEBI:33340

[Term]
id: CHEBI:22977
name: cadmium atom
def: "A zinc group element atom that has formula Cd." []
synonym: "cadmio" EXACT [ChEBI:]
synonym: "cadmium" RELATED [ChEBI:]
synonym: "48Cd" EXACT [IUPAC:]
synonym: "cadmium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd" EXACT [IUPAC:]
synonym: "Kadmium" EXACT [NIST Chemistry WebBook:]
synonym: "Cd" RELATED FORMULA [ChEBI:]
synonym: "[Cd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDOSMKKIYDKNTQ-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: KEGG COMPOUND:7440-43-9 "CAS Registry Number"
xref: ChEBI:C01413 "KEGG COMPOUND"
xref: WebElements:Cd "WebElements"
xref: ChemIDplus:7440-43-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-43-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(111)Cd" EXACT [IUPAC:]
synonym: "cadmium-111" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd" RELATED FORMULA [ChEBI:]
synonym: "[111Cd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDOSMKKIYDKNTQ-BJUDXGSMEC" EXACT 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" EXACT [IUPAC:]
synonym: "(113)Cd" EXACT [IUPAC:]
synonym: "cadmium-113" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cd" RELATED FORMULA [ChEBI:]
synonym: "[113Cd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cd/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=BDOSMKKIYDKNTQ-OUBTZVSYEK" EXACT InChIKey [ChEBI:]
is_a: CHEBI:22977

[Term]
id: CHEBI:25195
name: mercury atom
def: "A zinc group element atom that has formula Hg." []
synonym: "mercure" EXACT [ChemIDplus:]
synonym: "mercury" EXACT IUPAC_NAME [IUPAC:]
synonym: "mercurio" EXACT [ChEBI:]
synonym: "liquid silver" EXACT [ChemIDplus:]
synonym: "Quecksilber" EXACT [ChemIDplus:]
synonym: "quicksilver" EXACT [ChemIDplus:]
synonym: "hydrargyrum" EXACT [IUPAC:]
synonym: "mercury" RELATED [ChEBI:]
synonym: "Hg" RELATED [IUPAC:]
synonym: "80Hg" EXACT [IUPAC:]
synonym: "azogue" EXACT [ChEBI:]
synonym: "Hg" RELATED FORMULA [ChEBI:]
synonym: "[Hg]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Hg" RELATED InChI [ChEBI:]
synonym: "InChIKey=QSHDDOUJBYECFT-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7439-97-6 "CAS Registry Number"
xref: WebElements:Hg "WebElements"
is_a: CHEBI:33340

[Term]
id: CHEBI:33517
name: ununbium atom
synonym: "112Cp" EXACT [IUPAC:]
synonym: "Uub" EXACT [IUPAC:]
synonym: "Cn" RELATED [IUPAC:]
synonym: "copernicium" EXACT IUPAC_NAME [IUPAC:]
synonym: "ununbium" EXACT [ChEBI:]
synonym: "112Uub" EXACT [IUPAC:]
synonym: "ununbium" EXACT [IUPAC:]
synonym: "*" RELATED SMILES [ChEBI:]
is_a: CHEBI:33340

[Term]
id: CHEBI:33345
name: titanium group element atom
synonym: "titanium group elements" EXACT [ChEBI:]
synonym: "group 4 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "titanium group element" EXACT [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" EXACT [ChEBI:]
synonym: "titanium" EXACT IUPAC_NAME [IUPAC:]
synonym: "22Ti" EXACT [IUPAC:]
synonym: "Ti" EXACT [IUPAC:]
synonym: "titane" EXACT [ChEBI:]
synonym: "Titan" EXACT [ChEBI:]
synonym: "titanium" RELATED [ChEBI:]
synonym: "Ti" RELATED FORMULA [ChEBI:]
synonym: "[Ti]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ti" EXACT InChI [ChEBI:]
synonym: "InChIKey=RTAQQCXQSZGOHL-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-32-6 "CAS Registry Number"
xref: ChemIDplus:7440-32-6 "CAS Registry Number"
xref: WebElements:Ti "WebElements"
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" EXACT [IUPAC:]
synonym: "zirconio" EXACT [ChEBI:]
synonym: "Zirkonium" EXACT [ChEBI:]
synonym: "circonio" EXACT [ChEBI:]
synonym: "Zr" EXACT [IUPAC:]
synonym: "Zr" RELATED FORMULA [ChEBI:]
synonym: "[Zr]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Zr" EXACT InChI [ChEBI:]
synonym: "InChIKey=QCWXUUIWCKQGHC-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: WebElements:Zr "WebElements"
xref: NIST Chemistry WebBook:7440-67-7 "CAS Registry Number"
xref: ChemIDplus:7440-67-7 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Hf" EXACT [IUPAC:]
synonym: "hafnio" EXACT [ChEBI:]
synonym: "Hf" RELATED FORMULA [ChEBI:]
synonym: "[Hf]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Hf" EXACT InChI [ChEBI:]
synonym: "InChIKey=VBJZVLUMGGDVMO-UHFFFAOYAL" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-58-6 "CAS Registry Number"
xref: WebElements:Hf "WebElements"
xref: ChemIDplus:7440-58-6 "CAS Registry Number"
is_a: CHEBI:33345

[Term]
id: CHEBI:33346
name: rutherfordium atom
def: "A titanium group element atom that has formula Rf." []
synonym: "104Rf" EXACT [IUPAC:]
synonym: "Ku" EXACT [ChEBI:]
synonym: "Rf" EXACT [IUPAC:]
synonym: "rutherfordium" EXACT IUPAC_NAME [IUPAC:]
synonym: "kurchatovium" EXACT [ChEBI:]
synonym: "rutherfordio" EXACT [ChEBI:]
synonym: "rutherfordium" RELATED [ChEBI:]
synonym: "unnilquadium" EXACT [IUPAC:]
synonym: "Unq" EXACT [IUPAC:]
synonym: "Rf" RELATED FORMULA [ChEBI:]
synonym: "[Rf]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rf" EXACT InChI [ChEBI:]
synonym: "InChIKey=YGPLJIIQQIDVFJ-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: WebElements:Rf "WebElements"
is_a: CHEBI:33345

[Term]
id: CHEBI:33347
name: vanadium group element atom
synonym: "group 5 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "vanadium group element" EXACT [ChEBI:]
synonym: "vanadium group elements" EXACT [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" EXACT [IUPAC:]
synonym: "vanadio" EXACT [ChEBI:]
synonym: "vanadium" RELATED [ChEBI:]
synonym: "V" RELATED [IUPAC:]
synonym: "V" RELATED [KEGG COMPOUND:]
synonym: "vanadium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Vanadium" EXACT [KEGG COMPOUND:]
synonym: "V" RELATED FORMULA [ChEBI:]
synonym: "[V]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/V" RELATED InChI [ChEBI:]
synonym: "InChIKey=LEONUFNNVUYDNQ-UHFFFAOYAR" RELATED InChIKey [ChEBI:]
xref: WebElements:V "WebElements"
xref: ChemIDplus:7440-62-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-62-2 "CAS Registry Number"
xref: KEGG COMPOUND:7440-62-2 "CAS Registry Number"
xref: KEGG COMPOUND:C06267 "KEGG COMPOUND"
is_a: CHEBI:33347
relationship: has_role CHEBI:27027

[Term]
id: CHEBI:33344
name: niobium atom
def: "A vanadium group element atom that has formula Nb." []
synonym: "columbio" EXACT [ChEBI:]
synonym: "Nb" EXACT [IUPAC:]
synonym: "niobio" EXACT [ChEBI:]
synonym: "columbium" EXACT [NIST Chemistry WebBook:]
synonym: "niobium" RELATED [ChEBI:]
synonym: "niobium" EXACT IUPAC_NAME [IUPAC:]
synonym: "41Nb" EXACT [IUPAC:]
synonym: "Niob" EXACT [ChEBI:]
synonym: "Nb" RELATED FORMULA [ChEBI:]
synonym: "[Nb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Nb" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUCVJGMIXFAOAE-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: WebElements:Nb "WebElements"
xref: NIST Chemistry WebBook:7440-03-1 "CAS Registry Number"
xref: ChemIDplus:7440-03-1 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "(93)Nb" EXACT [IUPAC:]
synonym: "Nb" RELATED FORMULA [ChEBI:]
synonym: "[93Nb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Nb/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUCVJGMIXFAOAE-IGMARMGPER" EXACT 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" EXACT [ChEBI:]
synonym: "tantalum" EXACT IUPAC_NAME [IUPAC:]
synonym: "73Ta" EXACT [IUPAC:]
synonym: "Ta" EXACT [IUPAC:]
synonym: "Tantal" EXACT [ChEBI:]
synonym: "tantalo" EXACT [ChEBI:]
synonym: "tantalum" RELATED [ChEBI:]
synonym: "Ta" RELATED FORMULA [ChEBI:]
synonym: "[Ta]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ta" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUVRBAGPIYLISA-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: WebElements:Ta "WebElements"
xref: ChemIDplus:7440-25-7 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-25-7 "CAS Registry Number"
is_a: CHEBI:33347

[Term]
id: CHEBI:33349
name: dubnium atom
synonym: "Db" EXACT [IUPAC:]
synonym: "Ns" RELATED [ChEBI:]
synonym: "hahnium" RELATED [ChEBI:]
synonym: "105Db" EXACT [IUPAC:]
synonym: "dubnium" RELATED [ChEBI:]
synonym: "nielsbohrium" RELATED [ChEBI:]
synonym: "dubnio" EXACT [ChEBI:]
synonym: "Unp" EXACT [IUPAC:]
synonym: "Ha" RELATED [ChEBI:]
synonym: "dubnium" EXACT IUPAC_NAME [IUPAC:]
synonym: "unnilpentium" EXACT [IUPAC:]
synonym: "Db" RELATED FORMULA [ChEBI:]
synonym: "[Db]" EXACT SMILES [ChEBI:]
xref: WebElements:Db "WebElements"
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" EXACT [ChEBI:]
synonym: "chromium group elements" EXACT [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:28073
name: chromium atom
alt_id: CHEBI:3678
alt_id: CHEBI:23235
def: "A chromium group element atom that has formula Cr." []
synonym: "chrome" EXACT [ChEBI:]
synonym: "Cr" EXACT [IUPAC:]
synonym: "Chrom" EXACT [ChemIDplus:]
synonym: "cromo" EXACT [ChEBI:]
synonym: "chromium" EXACT IUPAC_NAME [IUPAC:]
synonym: "chromium" RELATED [ChEBI:]
synonym: "24Cr" EXACT [IUPAC:]
synonym: "Cr" EXACT [KEGG COMPOUND:]
synonym: "Chromium" EXACT [KEGG COMPOUND:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[Cr]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYZAMTAEIAYCRO-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-47-3 "CAS Registry Number"
xref: WebElements:Cr "WebElements"
xref: KEGG COMPOUND:C06268 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-47-3 "CAS Registry Number"
is_a: CHEBI:33350
relationship: has_role CHEBI:27027

[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" EXACT [ChemIDplus:]
synonym: "51Cr" EXACT [ChemIDplus:]
synonym: "chromium-51" EXACT IUPAC_NAME [IUPAC:]
synonym: "(51)24Cr" EXACT [IUPAC:]
synonym: "(51)Cr" EXACT [IUPAC:]
synonym: "Cr" RELATED FORMULA [ChEBI:]
synonym: "[51Cr]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cr/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=VYZAMTAEIAYCRO-BJUDXGSMEJ" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14392-02-0 "CAS Registry Number"
is_a: CHEBI:28073
relationship: has_role CHEBI:35211

[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: "molibdeno" EXACT [ChEBI:]
synonym: "Mo" EXACT [IUPAC:]
synonym: "molybdenum" RELATED [ChEBI:]
synonym: "molybdene" EXACT [ChEBI:]
synonym: "molybdenum" EXACT IUPAC_NAME [IUPAC:]
synonym: "Molybdaen" EXACT [ChEBI:]
synonym: "42Mo" EXACT [IUPAC:]
synonym: "Molybdenum" EXACT [KEGG COMPOUND:]
synonym: "Mo" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mo]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOKXTWBITQBERF-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:16205 "Gmelin Registry Number"
xref: WebElements:Mo "WebElements"
xref: NIST Chemistry WebBook:7439-98-7 "CAS Registry Number"
xref: ChemIDplus:7439-98-7 "CAS Registry Number"
xref: KEGG COMPOUND:7439-98-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00150 "KEGG COMPOUND"
is_a: CHEBI:33350
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "molybdenum-95" EXACT IUPAC_NAME [IUPAC:]
synonym: "(95)42Mo" EXACT [IUPAC:]
synonym: "Mo" RELATED FORMULA [ChEBI:]
synonym: "[95Mo]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Mo/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZOKXTWBITQBERF-BJUDXGSMEB" EXACT InChIKey [ChEBI:]
is_a: CHEBI:28685

[Term]
id: CHEBI:27998
name: tungsten atom
alt_id: CHEBI:27170
alt_id: CHEBI:9779
def: "A chromium group element atom that has formula W." []
synonym: "tungsteno" EXACT [ChEBI:]
synonym: "tungsten" RELATED [ChEBI:]
synonym: "Wolfram" EXACT [NIST Chemistry WebBook:]
synonym: "wolfram" EXACT IUPAC_NAME [IUPAC:]
synonym: "wolframio" EXACT [ChEBI:]
synonym: "74W" EXACT [IUPAC:]
synonym: "wolframium" EXACT [ChEBI:]
synonym: "W" RELATED [IUPAC:]
synonym: "volframio" EXACT [ChEBI:]
synonym: "tungstene" EXACT [ChEBI:]
synonym: "tungsten" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tungsten" EXACT [KEGG COMPOUND:]
synonym: "W" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[W]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/W" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFKWXMTUELFFGS-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: WebElements:W "WebElements"
xref: NIST Chemistry WebBook:7440-33-7 "CAS Registry Number"
xref: Gmelin:16317 "Gmelin Registry Number"
xref: ChemIDplus:7440-33-7 "CAS Registry Number"
xref: KEGG COMPOUND:C00753 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-33-7 "CAS Registry Number"
is_a: CHEBI:33350
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "(183)W" EXACT [IUPAC:]
synonym: "W" RELATED FORMULA [ChEBI:]
synonym: "[183W]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/W/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=WFKWXMTUELFFGS-BJUDXGSMEP" EXACT InChIKey [ChEBI:]
is_a: CHEBI:27998

[Term]
id: CHEBI:33351
name: seaborgium atom
synonym: "106Sg" EXACT [IUPAC:]
synonym: "seaborgium" RELATED [ChEBI:]
synonym: "seaborgium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sg" EXACT [IUPAC:]
synonym: "unnilhexium" EXACT [IUPAC:]
synonym: "seaborgio" EXACT [ChEBI:]
synonym: "Unh" EXACT [ChEBI:]
synonym: "Sg" RELATED FORMULA [ChEBI:]
synonym: "[Sg]" EXACT SMILES [ChEBI:]
xref: WebElements:Sg "WebElements"
is_a: CHEBI:33350

[Term]
id: CHEBI:33352
name: manganese group element atom
synonym: "manganese group elements" EXACT [ChEBI:]
synonym: "manganese group element" EXACT [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" EXACT [IUPAC:]
synonym: "Mangan" EXACT [NIST Chemistry WebBook:]
synonym: "manganeso" EXACT [ChEBI:]
synonym: "manganum" EXACT [ChEBI:]
synonym: "manganese" RELATED [ChEBI:]
synonym: "manganese" EXACT IUPAC_NAME [IUPAC:]
synonym: "25Mn" EXACT [IUPAC:]
synonym: "manganese" RELATED [ChEBI:]
synonym: "Manganese" EXACT [KEGG COMPOUND:]
synonym: "Mn" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Mn]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Mn" RELATED InChI [ChEBI:]
synonym: "InChIKey=PWHULOQIROXLJO-UHFFFAOYAG" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7439-96-5 "CAS Registry Number"
xref: WebElements:Mn "WebElements"
xref: KEGG COMPOUND:7439-96-5 "CAS Registry Number"
xref: KEGG COMPOUND:C00034 "KEGG COMPOUND"
is_a: CHEBI:33352
relationship: has_role CHEBI:27027

[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" EXACT [IUPAC:]
synonym: "Technetium" EXACT [ChEBI:]
synonym: "technetium" RELATED [ChEBI:]
synonym: "43Tc" EXACT [IUPAC:]
synonym: "technetium" RELATED [ChEBI:]
synonym: "tecnecio" EXACT [ChEBI:]
synonym: "Tc" RELATED FORMULA [ChEBI:]
synonym: "[Tc]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tc" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKLVYJBZJHMRIY-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: WebElements:Tc "WebElements"
xref: ChemIDplus:7440-26-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-26-8 "CAS Registry Number"
xref: Gmelin:16310 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "technetium, isotope of mass 99" EXACT [ChemIDplus:]
synonym: "(99)43Tc" EXACT [IUPAC:]
synonym: "Tc" RELATED FORMULA [ChEBI:]
synonym: "[99Tc]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tc/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKLVYJBZJHMRIY-OUBTZVSYER" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:14133-76-7 "CAS Registry Number"
xref: Gmelin:41657 "Gmelin Registry Number"
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" EXACT [ChEBI:]
synonym: "rhenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "75Re" EXACT [IUPAC:]
synonym: "renio" EXACT [ChEBI:]
synonym: "rhenium" RELATED [ChEBI:]
synonym: "Re" EXACT [ChEBI:]
synonym: "Re" RELATED FORMULA [ChEBI:]
synonym: "[Re]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Re" EXACT InChI [ChEBI:]
synonym: "InChIKey=WUAPFZMCVAUBPE-UHFFFAOYAJ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-15-5 "CAS Registry Number"
xref: ChemIDplus:7440-15-5 "CAS Registry Number"
xref: WebElements:Re "WebElements"
is_a: CHEBI:33352

[Term]
id: CHEBI:33355
name: bohrium atom
synonym: "Bh" EXACT [IUPAC:]
synonym: "unnilseptium" EXACT [IUPAC:]
synonym: "Ns" RELATED [ChEBI:]
synonym: "bohrio" EXACT [ChEBI:]
synonym: "Uns" EXACT [IUPAC:]
synonym: "bohrium" RELATED [ChEBI:]
synonym: "bohrium" EXACT IUPAC_NAME [IUPAC:]
synonym: "nielsbohrium" RELATED [ChEBI:]
synonym: "107Bh" EXACT [IUPAC:]
synonym: "Bh" RELATED FORMULA [ChEBI:]
synonym: "[Bh]" EXACT SMILES [ChEBI:]
xref: WebElements:Bh "WebElements"
is_a: CHEBI:33352

[Term]
id: CHEBI:33356
name: iron group element atom
synonym: "iron group element" EXACT [ChEBI:]
synonym: "iron group elements" EXACT [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" EXACT [ChEBI:]
synonym: "26Fe" EXACT [IUPAC:]
synonym: "iron" EXACT IUPAC_NAME [IUPAC:]
synonym: "ferrum" EXACT [IUPAC:]
synonym: "Fe" EXACT [IUPAC:]
synonym: "fer" EXACT [ChEBI:]
synonym: "iron" RELATED [ChEBI:]
synonym: "hierro" EXACT [ChEBI:]
synonym: "Iron" EXACT [KEGG COMPOUND:]
synonym: "Fe" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Fe]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEEYBQQBJWHFJM-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: WebElements:Fe "WebElements"
xref: ChemIDplus:7439-89-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7439-89-6 "CAS Registry Number"
xref: KEGG COMPOUND:C00023 "KEGG COMPOUND"
xref: KEGG COMPOUND:7439-89-6 "CAS Registry Number"
is_a: CHEBI:33356
relationship: has_role CHEBI:27027

[Term]
id: CHEBI:52623
name: iron-57
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" EXACT [IUPAC:]
synonym: "(57)26Fe" EXACT [IUPAC:]
synonym: "iron-57" EXACT IUPAC_NAME [IUPAC:]
synonym: "Fe" RELATED FORMULA [ChEBI:]
synonym: "[57Fe]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fe/i1+1" EXACT InChI [ChEBI:]
synonym: "InChIKey=XEEYBQQBJWHFJM-OUBTZVSYEW" EXACT 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" EXACT [IUPAC:]
synonym: "Ru" EXACT [IUPAC:]
synonym: "rutenio" EXACT [ChEBI:]
synonym: "ruthenium" RELATED [ChEBI:]
synonym: "Ruthenium" EXACT [ChEBI:]
synonym: "Ru" RELATED FORMULA [ChEBI:]
synonym: "[Ru]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ru" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJTLSVCANCCWHF-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-18-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-18-8 "CAS Registry Number"
xref: WebElements:Ru "WebElements"
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" EXACT [ChEBI:]
synonym: "Os" EXACT [IUPAC:]
synonym: "76Os" EXACT [IUPAC:]
synonym: "osmium" RELATED [ChEBI:]
synonym: "osmium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Os" RELATED FORMULA [ChEBI:]
synonym: "[Os]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Os" EXACT InChI [ChEBI:]
synonym: "InChIKey=SYQBFIAQOQZEGI-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: WebElements:Os "WebElements"
xref: ChemIDplus:7440-04-2 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-04-2 "CAS Registry Number"
xref: Gmelin:16234 "Gmelin Registry Number"
is_a: CHEBI:33356
is_a: CHEBI:33365

[Term]
id: CHEBI:33357
name: hassium atom
synonym: "unniloctium" EXACT [IUPAC:]
synonym: "hahnium" RELATED [ChEBI:]
synonym: "Hs" EXACT [IUPAC:]
synonym: "hassium" RELATED [ChEBI:]
synonym: "hassio" EXACT [ChEBI:]
synonym: "108Hs" EXACT [IUPAC:]
synonym: "Uno" EXACT [IUPAC:]
synonym: "Ha" RELATED [ChEBI:]
synonym: "hassium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Hs" RELATED FORMULA [ChEBI:]
synonym: "[Hs]" EXACT SMILES [ChEBI:]
xref: WebElements:Hs "WebElements"
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" EXACT [ChEBI:]
synonym: "cobalt group element" EXACT [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" EXACT [ChEBI:]
synonym: "27Co" EXACT [IUPAC:]
synonym: "Co" EXACT [IUPAC:]
synonym: "Kobalt" EXACT [NIST Chemistry WebBook:]
synonym: "cobaltum" EXACT [ChEBI:]
synonym: "cobalt" RELATED [ChEBI:]
synonym: "cobalt" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cobalt" EXACT [KEGG COMPOUND:]
synonym: "Co" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Co]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Co" EXACT InChI [ChEBI:]
synonym: "InChIKey=GUTLYIVDDKVIGB-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-48-4 "CAS Registry Number"
xref: WebElements:Co "WebElements"
xref: NIST Chemistry WebBook:7440-48-4 "CAS Registry Number"
xref: KEGG COMPOUND:C00175 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-48-4 "CAS Registry Number"
is_a: CHEBI:33358
relationship: has_role CHEBI:27027

[Term]
id: CHEBI:33359
name: rhodium atom
def: "A cobalt group element atom that has formula Rh." []
synonym: "rodio" EXACT [ChEBI:]
synonym: "rhodium" RELATED [ChEBI:]
synonym: "Rh" EXACT [ChEBI:]
synonym: "45Rh" EXACT [IUPAC:]
synonym: "rhodium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Rh" RELATED FORMULA [ChEBI:]
synonym: "[Rh]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Rh" EXACT InChI [ChEBI:]
synonym: "InChIKey=MHOVAHRLVXNVSD-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: WebElements:Rh "WebElements"
xref: ChemIDplus:7440-16-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-16-6 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "Ir" EXACT [IUPAC:]
synonym: "iridio" EXACT [ChEBI:]
synonym: "Ir" RELATED FORMULA [ChEBI:]
synonym: "[Ir]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ir" EXACT InChI [ChEBI:]
synonym: "InChIKey=GKOZUEZYRPOHIO-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7439-88-5 "CAS Registry Number"
xref: WebElements:Ir "WebElements"
xref: ChemIDplus:7439-88-5 "CAS Registry Number"
is_a: CHEBI:33358
is_a: CHEBI:33365

[Term]
id: CHEBI:33361
name: meitnerium atom
synonym: "meitnerium" RELATED [ChEBI:]
synonym: "unnilennium" EXACT [IUPAC:]
synonym: "meitnerium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Une" EXACT [IUPAC:]
synonym: "Mt" EXACT [IUPAC:]
synonym: "109Mt" EXACT [IUPAC:]
synonym: "meitnerio" EXACT [ChEBI:]
synonym: "Mt" RELATED FORMULA [ChEBI:]
synonym: "[Mt]" EXACT SMILES [ChEBI:]
xref: WebElements:Mt "WebElements"
is_a: CHEBI:33358

[Term]
id: CHEBI:33362
name: nickel group element atom
synonym: "nickel group elements" EXACT [ChEBI:]
synonym: "group 10 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "nickel group element" EXACT [ChEBI:]
is_a: CHEBI:27081
is_a: CHEBI:33561

[Term]
id: CHEBI:28112
name: nickel
alt_id: CHEBI:25515
alt_id: CHEBI:7552
def: "Chemical element with relative atomic number 28." []
synonym: "28Ni" EXACT [IUPAC:]
synonym: "Raney alloy" EXACT [ChemIDplus:]
synonym: "nickel" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ni" EXACT [IUPAC:]
synonym: "niquel" EXACT [ChEBI:]
synonym: "Nickel" EXACT [KEGG COMPOUND:]
synonym: "Ni" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Ni]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ni" EXACT InChI [ChEBI:]
synonym: "InChIKey=PXHVJJICTQNCMI-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: WebElements:Ni "WebElements"
xref: CiteXplore:12756270 "PubMed citation"
xref: CiteXplore:9886425 "PubMed citation"
xref: Gmelin:16229 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7440-02-0 "CAS Registry Number"
xref: CiteXplore:14634084 "PubMed citation"
xref: CiteXplore:14734778 "PubMed citation"
xref: ChemIDplus:7440-02-0 "CAS Registry Number"
xref: KEGG COMPOUND:C00291 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-02-0 "CAS Registry Number"
is_a: CHEBI:33362
relationship: has_role CHEBI:53000
relationship: has_role CHEBI:27027

[Term]
id: CHEBI:33363
name: palladium
def: "A nickel group element atom that has formula Pd." []
synonym: "Pd" EXACT [IUPAC:]
synonym: "paladio" EXACT [ChEBI:]
synonym: "palladium" EXACT IUPAC_NAME [IUPAC:]
synonym: "46Pd" EXACT [IUPAC:]
synonym: "Pd" RELATED FORMULA [ChEBI:]
synonym: "[Pd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pd" EXACT InChI [ChEBI:]
synonym: "InChIKey=KDLHZDBZIXYQEI-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-05-3 "CAS Registry Number"
xref: WebElements:Pd "WebElements"
xref: NIST Chemistry WebBook:7440-05-3 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "platine" EXACT [ChEBI:]
synonym: "78Pt" EXACT [IUPAC:]
synonym: "Pt" EXACT [IUPAC:]
synonym: "Platin" EXACT [ChEBI:]
synonym: "Pt" RELATED FORMULA [ChEBI:]
synonym: "[Pt]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Pt" RELATED InChI [ChEBI:]
synonym: "InChIKey=BASFCYQUMIYNBI-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-06-4 "CAS Registry Number"
xref: WebElements:Pt "WebElements"
xref: ChemIDplus:7440-06-4 "CAS Registry Number"
is_a: CHEBI:33362
is_a: CHEBI:33365

[Term]
id: CHEBI:33367
name: darmstadtium
synonym: "ununnilium" EXACT [IUPAC:]
synonym: "Uun" EXACT [IUPAC:]
synonym: "Ds" EXACT [IUPAC:]
synonym: "darmstadtio" EXACT [ChEBI:]
synonym: "darmstadtium" EXACT IUPAC_NAME [IUPAC:]
synonym: "110Ds" EXACT [IUPAC:]
synonym: "Ds" RELATED FORMULA [ChEBI:]
synonym: "*" RELATED SMILES [ChEBI:]
xref: WebElements:Ds "WebElements"
is_a: CHEBI:33362

[Term]
id: CHEBI:33366
name: copper group element atom
synonym: "coinage metals" EXACT [ChEBI:]
synonym: "copper group elements" EXACT [ChEBI:]
synonym: "group 11 elements" EXACT IUPAC_NAME [IUPAC:]
synonym: "copper group element" EXACT [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: "Kupfer" EXACT [ChEBI:]
synonym: "copper" RELATED [ChEBI:]
synonym: "29Cu" EXACT [IUPAC:]
synonym: "cobre" EXACT [ChEBI:]
synonym: "cuprum" EXACT [IUPAC:]
synonym: "cuivre" EXACT [ChEBI:]
synonym: "copper" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cu" EXACT [IUPAC:]
synonym: "Copper" EXACT [KEGG COMPOUND:]
synonym: "Cu" EXACT [ChEBI:]
synonym: "Cu" RELATED FORMULA [KEGG COMPOUND:]
synonym: "[Cu]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Cu" RELATED InChI [ChEBI:]
synonym: "InChIKey=RYGMFSIKBFXOCR-UHFFFAOYAN" RELATED InChIKey [ChEBI:]
xref: WebElements:Cu "WebElements"
xref: Gmelin:16269 "Gmelin Registry Number"
xref: KEGG COMPOUND:C00070 "KEGG COMPOUND"
xref: KEGG COMPOUND:7440-50-8 "CAS Registry Number"
xref: ChemIDplus:7440-50-8 "CAS Registry Number"
is_a: CHEBI:33366
relationship: has_role CHEBI:27027

[Term]
id: CHEBI:30512
name: silver atom
def: "A copper group element atom that has formula Ag." []
synonym: "argent" EXACT [ChEBI:]
synonym: "silver" RELATED [ChEBI:]
synonym: "47Ag" EXACT [IUPAC:]
synonym: "Ag" RELATED [IUPAC:]
synonym: "argentum" EXACT [IUPAC:]
synonym: "Silber" EXACT [ChemIDplus:]
synonym: "plata" EXACT [ChEBI:]
synonym: "silver" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ag" RELATED FORMULA [ChEBI:]
synonym: "[Ag]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Ag" RELATED InChI [ChEBI:]
synonym: "InChIKey=BQCADISMDOOEFD-UHFFFAOYAU" RELATED InChIKey [ChEBI:]
xref: WebElements:Ag "WebElements"
xref: ChemIDplus:7440-22-4 "CAS Registry Number"
is_a: CHEBI:33366

[Term]
id: CHEBI:29287
name: gold atom
def: "A copper group element atom that has formula Au." []
synonym: "oro" EXACT [ChEBI:]
synonym: "gold" RELATED [ChEBI:]
synonym: "aurum" EXACT [IUPAC:]
synonym: "79Au" EXACT [IUPAC:]
synonym: "Gold" EXACT [ChEBI:]
synonym: "or" EXACT [ChEBI:]
synonym: "Au" EXACT [IUPAC:]
synonym: "gold" EXACT IUPAC_NAME [IUPAC:]
synonym: "Au" RELATED FORMULA [ChEBI:]
synonym: "[Au]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/Au" RELATED InChI [ChEBI:]
synonym: "InChIKey=PCHJSUWPFVWCPO-UHFFFAOYAO" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-57-5 "CAS Registry Number"
xref: WebElements:Au "WebElements"
is_a: CHEBI:33366

[Term]
id: CHEBI:33368
name: roentgenium atom
synonym: "111Rg" EXACT [IUPAC:]
synonym: "Uuu" EXACT [ChEBI:]
synonym: "roentgenium" RELATED [ChEBI:]
synonym: "Roentgenium" EXACT [ChEBI:]
synonym: "roentgenio" EXACT [ChEBI:]
synonym: "roentgenium" EXACT IUPAC_NAME [IUPAC:]
synonym: "unununium" EXACT [ChEBI:]
synonym: "Rg" EXACT [IUPAC:]
synonym: "Rg" RELATED FORMULA [ChEBI:]
synonym: "*" RELATED SMILES [ChEBI:]
xref: WebElements:Rg "WebElements"
is_a: CHEBI:33366

[Term]
id: CHEBI:33330
name: scandium atom
def: "A rare earth metal atom that has formula Sc." []
synonym: "Sc" EXACT [IUPAC:]
synonym: "Skandium" EXACT [ChEBI:]
synonym: "scandium" EXACT IUPAC_NAME [IUPAC:]
synonym: "escandio" EXACT [ChEBI:]
synonym: "21Sc" EXACT [IUPAC:]
synonym: "scandium" RELATED [ChEBI:]
synonym: "Sc" RELATED FORMULA [ChEBI:]
synonym: "[Sc]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sc" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIXSYDAISGFNSX-UHFFFAOYAO" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-20-2 "CAS Registry Number"
xref: WebElements:Sc "WebElements"
xref: ChemIDplus:7440-20-2 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "scandium-45" RELATED [ChEBI:]
synonym: "scandium-45" EXACT IUPAC_NAME [IUPAC:]
synonym: "(45)21Sc" EXACT [IUPAC:]
synonym: "Sc" RELATED FORMULA [ChEBI:]
synonym: "[45Sc]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sc/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=SIXSYDAISGFNSX-IGMARMGPEM" EXACT 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" EXACT [ChEBI:]
synonym: "39Y" EXACT [IUPAC:]
synonym: "Y" RELATED [ChEBI:]
synonym: "yttrium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[Y]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Y" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWQVUPCCIRVNHF-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-65-5 "CAS Registry Number"
xref: WebElements:Y "WebElements"
xref: NIST Chemistry WebBook:7440-65-5 "CAS Registry Number"
xref: Gmelin:16319 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "(89)Y" EXACT [IUPAC:]
synonym: "Y" RELATED FORMULA [ChEBI:]
synonym: "[89Y]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Y/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=VWQVUPCCIRVNHF-IGMARMGPEV" EXACT 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" EXACT [ChEBI:]
synonym: "Lutetium" EXACT [ChEBI:]
synonym: "cassiopium" EXACT [ChEBI:]
synonym: "lutetium" RELATED [ChEBI:]
synonym: "Lu" EXACT [IUPAC:]
synonym: "lutecio" EXACT [ChEBI:]
synonym: "lutecium" EXACT [ChEBI:]
synonym: "71Lu" EXACT [IUPAC:]
synonym: "Lu" RELATED FORMULA [ChEBI:]
synonym: "[Lu]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Lu" EXACT InChI [ChEBI:]
synonym: "InChIKey=OHSVLFRHMCKCQY-UHFFFAOYAX" EXACT InChIKey [ChEBI:]
xref: Gmelin:16202 "Gmelin Registry Number"
xref: ChemIDplus:7439-94-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:7439-94-3 "CAS Registry Number"
xref: WebElements:Lu "WebElements"
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" EXACT [ChEBI:]
synonym: "103Lr" EXACT [IUPAC:]
synonym: "lawrencio" EXACT [ChEBI:]
synonym: "Lr" EXACT [IUPAC:]
synonym: "lawrencium" RELATED [ChEBI:]
synonym: "unniltrium" EXACT [IUPAC:]
synonym: "Unt" EXACT [IUPAC:]
synonym: "Lr" RELATED FORMULA [ChEBI:]
synonym: "[Lr]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Lr" EXACT InChI [ChEBI:]
synonym: "InChIKey=CNQCVBJFEGMYDW-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: WebElements:Lr "WebElements"
xref: ChemIDplus:22537-19-5 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "metal de transition" EXACT [ChEBI:]
synonym: "Uebergangselement" EXACT [ChEBI:]
synonym: "metal de transicion" EXACT [ChEBI:]
synonym: "transition element" EXACT IUPAC_NAME [IUPAC:]
synonym: "transition element" RELATED [ChEBI:]
synonym: "metaux de transition" EXACT [ChEBI:]
synonym: "transition elements" EXACT [ChEBI:]
synonym: "metales de transicion" EXACT [ChEBI:]
synonym: "Uebergangsmetalle" EXACT [ChEBI:]
synonym: "transition metals" EXACT [ChEBI:]
is_a: CHEBI:33521

[Term]
id: CHEBI:33321
name: rare earth metal atom
synonym: "rare earth metals" EXACT IUPAC_NAME [IUPAC:]
synonym: "rare earth metal" EXACT [ChEBI:]
is_a: CHEBI:27081

[Term]
id: CHEBI:33319
name: lanthanoid atom
synonym: "lanthanide" EXACT [ChEBI:]
synonym: "Lanthanoidenreiche" EXACT [ChEBI:]
synonym: "lanthanoid" EXACT [ChEBI:]
synonym: "lanthanoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lanthanoid" EXACT [ChEBI:]
synonym: "lanthanides" EXACT [ChEBI:]
synonym: "Lanthanoide" EXACT [ChEBI:]
synonym: "Lanthanoidengruppe" EXACT [ChEBI:]
synonym: "Ln" EXACT [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" EXACT [IUPAC:]
synonym: "Eu" EXACT [IUPAC:]
synonym: "europium" EXACT IUPAC_NAME [IUPAC:]
synonym: "europio" EXACT [ChEBI:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[Eu]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Eu" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGPBJKLSAFTDLK-UHFFFAOYAT" EXACT InChIKey [ChEBI:]
xref: Gmelin:16279 "Gmelin Registry Number"
xref: ChemIDplus:7440-53-1 "CAS Registry Number"
xref: WebElements:Eu "WebElements"
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: "europium-151" EXACT IUPAC_NAME [IUPAC:]
synonym: "(151)Eu" EXACT [IUPAC:]
synonym: "(151)63Eu" EXACT [IUPAC:]
synonym: "europium-151" RELATED [ChEBI:]
synonym: "Eu" RELATED FORMULA [ChEBI:]
synonym: "[151Eu]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Eu/i1-1" EXACT InChI [ChEBI:]
synonym: "InChIKey=OGPBJKLSAFTDLK-BJUDXGSMEB" EXACT 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" EXACT [IUPAC:]
synonym: "lanthane" EXACT [ChEBI:]
synonym: "Lanthan" EXACT [ChEBI:]
synonym: "lantano" EXACT [ChEBI:]
synonym: "La" EXACT [ChEBI:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[La]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/La" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLIPJUXYLNCLC-UHFFFAOYAA" EXACT InChIKey [ChEBI:]
xref: Gmelin:16203 "Gmelin Registry Number"
xref: ChemIDplus:7439-91-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:7439-91-0 "CAS Registry Number"
xref: WebElements:La "WebElements"
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" EXACT [IUPAC:]
synonym: "(139)57La" EXACT [IUPAC:]
synonym: "La" RELATED FORMULA [ChEBI:]
synonym: "[139La]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/La/i1+0" EXACT InChI [ChEBI:]
synonym: "InChIKey=FZLIPJUXYLNCLC-IGMARMGPEY" EXACT InChIKey [ChEBI:]
is_a: CHEBI:33336

[Term]
id: CHEBI:33369
name: cerium
def: "A lanthanoid atom that has formula Ce." []
synonym: "Ce" EXACT [IUPAC:]
synonym: "Zer" EXACT [ChEBI:]
synonym: "58Ce" EXACT [IUPAC:]
synonym: "cerium" EXACT IUPAC_NAME [IUPAC:]
synonym: "cerio" EXACT [ChEBI:]
synonym: "Cer" RELATED [ChEBI:]
synonym: "cerium" EXACT [ChEBI:]
synonym: "Ce" RELATED FORMULA [ChEBI:]
synonym: "[Ce]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ce" EXACT InChI [ChEBI:]
synonym: "InChIKey=GWXLDORMOJMVQZ-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-45-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-45-1 "CAS Registry Number"
xref: WebElements:Ce "WebElements"
xref: Gmelin:16275 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "praseodimio" EXACT [ChEBI:]
synonym: "praseodymium" EXACT IUPAC_NAME [IUPAC:]
synonym: "praseodyme" EXACT [ChEBI:]
synonym: "Pr" RELATED [IUPAC:]
synonym: "Praseodym" EXACT [ChEBI:]
synonym: "Pr" RELATED FORMULA [ChEBI:]
synonym: "[Pr]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pr" EXACT InChI [ChEBI:]
synonym: "InChIKey=PUDIUYLPXJFUGB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: WebElements:Pr "WebElements"
xref: ChemIDplus:7440-10-0 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-10-0 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "neodymium" EXACT IUPAC_NAME [IUPAC:]
synonym: "neodyme" EXACT [ChEBI:]
synonym: "60Nd" EXACT [IUPAC:]
synonym: "neodimio" EXACT [ChEBI:]
synonym: "Neodym" EXACT [ChEBI:]
synonym: "Nd" RELATED FORMULA [ChEBI:]
synonym: "[Nd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Nd" EXACT InChI [ChEBI:]
synonym: "InChIKey=QEFYFXOXNSNQGX-UHFFFAOYAM" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-00-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-00-8 "CAS Registry Number"
xref: WebElements:Nd "WebElements"
xref: Gmelin:16212 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "prometio" EXACT [ChEBI:]
synonym: "Promethium" EXACT [ChEBI:]
synonym: "promethium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pm" EXACT [IUPAC:]
synonym: "promethium" RELATED [ChEBI:]
synonym: "Pm" RELATED FORMULA [ChEBI:]
synonym: "[Pm]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pm" EXACT InChI [ChEBI:]
synonym: "InChIKey=VQMWBBYLQSCNPO-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-12-2 "CAS Registry Number"
xref: WebElements:Pm "WebElements"
xref: ChemIDplus:7440-12-2 "CAS Registry Number"
xref: Gmelin:16237 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "samario" EXACT [ChEBI:]
synonym: "samarium" RELATED [ChEBI:]
synonym: "samarium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Sm" EXACT [IUPAC:]
synonym: "Sm" RELATED FORMULA [ChEBI:]
synonym: "[Sm]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Sm" EXACT InChI [ChEBI:]
synonym: "InChIKey=KZUNJOHGWZRPMI-UHFFFAOYAI" EXACT InChIKey [ChEBI:]
xref: Gmelin:16301 "Gmelin Registry Number"
xref: WebElements:Sm "WebElements"
xref: NIST Chemistry WebBook:7440-19-9 "CAS Registry Number"
xref: ChemIDplus:7440-19-9 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Gd" EXACT [IUPAC:]
synonym: "64Gd" EXACT [IUPAC:]
synonym: "gadolinium" RELATED [ChEBI:]
synonym: "gadolinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Gd" RELATED FORMULA [ChEBI:]
synonym: "[Gd]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Gd" EXACT InChI [ChEBI:]
synonym: "InChIKey=UIWYJDYFSGRHKR-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-54-2 "CAS Registry Number"
xref: ChemIDplus:7440-54-2 "CAS Registry Number"
xref: Gmelin:16286 "Gmelin Registry Number"
xref: WebElements:Gd "WebElements"
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" EXACT IUPAC_NAME [IUPAC:]
synonym: "terbium" RELATED [ChEBI:]
synonym: "terbio" EXACT [ChEBI:]
synonym: "65Tb" EXACT [IUPAC:]
synonym: "Tb" EXACT [IUPAC:]
synonym: "Tb" RELATED FORMULA [ChEBI:]
synonym: "[Tb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tb" EXACT InChI [ChEBI:]
synonym: "InChIKey=GZCRRIHWUXGPOV-UHFFFAOYAG" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-27-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-27-9 "CAS Registry Number"
xref: Gmelin:16311 "Gmelin Registry Number"
xref: WebElements:Tb "WebElements"
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33377
name: dysprosium atom
def: "A lanthanoid atom that has formula Dy." []
synonym: "66Dy" EXACT [IUPAC:]
synonym: "Dy" EXACT [IUPAC:]
synonym: "dysprosium" EXACT IUPAC_NAME [IUPAC:]
synonym: "dysprosium" RELATED [ChEBI:]
synonym: "disprosio" EXACT [ChEBI:]
synonym: "Dy" RELATED FORMULA [ChEBI:]
synonym: "[Dy]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Dy" EXACT InChI [ChEBI:]
synonym: "InChIKey=KBQHZAAAGSGFKK-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: WebElements:Dy "WebElements"
xref: ChemIDplus:7429-91-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7429-91-6 "CAS Registry Number"
xref: Gmelin:16278 "Gmelin Registry Number"
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" EXACT [IUPAC:]
synonym: "holmium" EXACT IUPAC_NAME [IUPAC:]
synonym: "holmio" EXACT [ChEBI:]
synonym: "67Ho" EXACT [IUPAC:]
synonym: "Ho" RELATED FORMULA [ChEBI:]
synonym: "[Ho]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ho" EXACT InChI [ChEBI:]
synonym: "InChIKey=KJZYNXUDTRRSPN-UHFFFAOYAB" EXACT InChIKey [ChEBI:]
xref: WebElements:Ho "WebElements"
xref: Gmelin:16291 "Gmelin Registry Number"
xref: NIST Chemistry WebBook:7440-60-0 "CAS Registry Number"
xref: ChemIDplus:7440-60-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "68Er" EXACT [IUPAC:]
synonym: "Er" EXACT [IUPAC:]
synonym: "Er" RELATED FORMULA [ChEBI:]
synonym: "[Er]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Er" EXACT InChI [ChEBI:]
synonym: "InChIKey=UYAHIZSMUZPPFV-UHFFFAOYAS" EXACT InChIKey [ChEBI:]
xref: WebElements:Er "WebElements"
xref: NIST Chemistry WebBook:7440-52-0 "CAS Registry Number"
xref: Gmelin:16280 "Gmelin Registry Number"
xref: ChemIDplus:7440-52-0 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "thulium" RELATED [ChEBI:]
synonym: "Tm" EXACT [ChEBI:]
synonym: "69Tm" EXACT [IUPAC:]
synonym: "thulium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Tm" RELATED FORMULA [ChEBI:]
synonym: "[Tm]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Tm" EXACT InChI [ChEBI:]
synonym: "InChIKey=FRNOGLGSGLTDKL-UHFFFAOYAP" EXACT InChIKey [ChEBI:]
xref: Gmelin:16307 "Gmelin Registry Number"
xref: ChemIDplus:7440-30-4 "CAS Registry Number"
xref: WebElements:Tm "WebElements"
xref: NIST Chemistry WebBook:7440-30-4 "CAS Registry Number"
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33381
name: ytterbium
def: "A lanthanoid atom that has formula Yb." []
synonym: "yterbio" EXACT [ChEBI:]
synonym: "ytterbium" EXACT IUPAC_NAME [IUPAC:]
synonym: "70Yb" EXACT [IUPAC:]
synonym: "Yb" EXACT [IUPAC:]
synonym: "Yb" RELATED FORMULA [ChEBI:]
synonym: "[Yb]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Yb" EXACT InChI [ChEBI:]
synonym: "InChIKey=NAWDYIZEMPQZHO-UHFFFAOYAV" EXACT InChIKey [ChEBI:]
xref: Gmelin:16320 "Gmelin Registry Number"
xref: ChemIDplus:7440-64-4 "CAS Registry Number"
xref: WebElements:Yb "WebElements"
xref: NIST Chemistry WebBook:7440-64-4 "CAS Registry Number"
is_a: CHEBI:33319
is_a: CHEBI:33562

[Term]
id: CHEBI:33320
name: actinoid atom
synonym: "An" RELATED [ChEBI:]
synonym: "Actinoide" EXACT [ChEBI:]
synonym: "Actinoidenelemente" EXACT [ChEBI:]
synonym: "actinoids" EXACT IUPAC_NAME [IUPAC:]
synonym: "Actinoid" EXACT [ChEBI:]
synonym: "actinides" EXACT [ChEBI:]
synonym: "Aktinoide" EXACT [ChEBI:]
synonym: "Actinoidengruppe" EXACT [ChEBI:]
synonym: "Aktinoidenelemente" EXACT [ChEBI:]
synonym: "actinoid" EXACT [ChEBI:]
synonym: "actinide" EXACT [ChEBI:]
is_a: CHEBI:27081

[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" EXACT [ChEBI:]
synonym: "uranium" EXACT IUPAC_NAME [IUPAC:]
synonym: "92U" EXACT [IUPAC:]
synonym: "uranio" EXACT [ChEBI:]
synonym: "U" RELATED FORMULA [ChEBI:]
synonym: "[U]" RELATED SMILES [ChEBI:]
synonym: "InChI=1/U" RELATED InChI [ChEBI:]
synonym: "InChIKey=JFALSRSLKYAFGM-UHFFFAOYAP" RELATED InChIKey [ChEBI:]
xref: ChemIDplus:7440-61-1 "CAS Registry Number"
xref: WebElements:U "WebElements"
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33337
name: actinium atom
def: "A scandium group element atom that has formula Ac." []
synonym: "actinio" EXACT [ChEBI:]
synonym: "actinium" RELATED [ChEBI:]
synonym: "89Ac" EXACT [IUPAC:]
synonym: "actinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Ac" RELATED [IUPAC:]
synonym: "Aktinium" EXACT [ChEBI:]
synonym: "Ac" RELATED FORMULA [ChEBI:]
synonym: "[Ac]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Ac" EXACT InChI [ChEBI:]
synonym: "InChIKey=QQINRWTZWGJFDB-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-34-8 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-34-8 "CAS Registry Number"
xref: WebElements:Ac "WebElements"
is_a: CHEBI:33335
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33385
name: thorium
def: "An actinoid atom that has formula Th." []
synonym: "90Th" EXACT [IUPAC:]
synonym: "thorium" EXACT IUPAC_NAME [IUPAC:]
synonym: "torio" EXACT [ChEBI:]
synonym: "Th" EXACT [IUPAC:]
synonym: "Th" RELATED FORMULA [ChEBI:]
synonym: "[Th]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Th" EXACT InChI [ChEBI:]
synonym: "InChIKey=ZSLUVFAKFWKJRC-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-29-1 "CAS Registry Number"
xref: ChemIDplus:7440-29-1 "CAS Registry Number"
xref: WebElements:Th "WebElements"
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" EXACT [IUPAC:]
synonym: "Pa" EXACT [IUPAC:]
synonym: "protactinio" EXACT [ChEBI:]
synonym: "protactinium" RELATED [ChEBI:]
synonym: "protactinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "protoactinium" EXACT [NIST Chemistry WebBook:]
synonym: "brevium" EXACT [ChEBI:]
synonym: "Pa" RELATED FORMULA [ChEBI:]
synonym: "[Pa]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pa" EXACT InChI [ChEBI:]
synonym: "InChIKey=XLROVYAPLOFLNU-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-13-3 "CAS Registry Number"
xref: ChemIDplus:7440-13-3 "CAS Registry Number"
xref: WebElements:Pa "WebElements"
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" EXACT [IUPAC:]
synonym: "neptunio" EXACT [ChEBI:]
synonym: "Np" EXACT [IUPAC:]
synonym: "neptunium" EXACT IUPAC_NAME [IUPAC:]
synonym: "neptunium" RELATED [ChEBI:]
synonym: "Np" RELATED FORMULA [ChEBI:]
synonym: "[Np]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Np" EXACT InChI [ChEBI:]
synonym: "InChIKey=LFNLGNPSGWYGGD-UHFFFAOYAU" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7439-99-8 "CAS Registry Number"
xref: WebElements:Np "WebElements"
xref: ChemIDplus:7439-99-8 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Pu" EXACT [ChEBI:]
synonym: "plutonium" RELATED [ChEBI:]
synonym: "94Pu" EXACT [IUPAC:]
synonym: "plutonium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Pu" RELATED FORMULA [ChEBI:]
synonym: "[Pu]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Pu" EXACT InChI [ChEBI:]
synonym: "InChIKey=OYEHPCDNVJXUIW-UHFFFAOYAW" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-07-5 "CAS Registry Number"
xref: WebElements:Pu "WebElements"
xref: NIST Chemistry WebBook:7440-07-5 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "95Am" EXACT [IUPAC:]
synonym: "americium" RELATED [ChEBI:]
synonym: "Americium" EXACT [ChEBI:]
synonym: "Amerizium" EXACT [ChEBI:]
synonym: "americio" EXACT [ChEBI:]
synonym: "americium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Am" RELATED FORMULA [ChEBI:]
synonym: "[Am]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Am" EXACT InChI [ChEBI:]
synonym: "InChIKey=LXQXZNRPTYVCNG-UHFFFAOYAR" EXACT InChIKey [ChEBI:]
xref: WebElements:Am "WebElements"
xref: NIST Chemistry WebBook:7440-35-9 "CAS Registry Number"
xref: ChemIDplus:7440-35-9 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "96Cm" EXACT [IUPAC:]
synonym: "curio" EXACT [ChEBI:]
synonym: "curium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cm" RELATED FORMULA [ChEBI:]
synonym: "[Cm]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cm" EXACT InChI [ChEBI:]
synonym: "InChIKey=NIWWFAAXEMMFMS-UHFFFAOYAN" EXACT InChIKey [ChEBI:]
xref: ChemIDplus:7440-51-9 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-51-9 "CAS Registry Number"
xref: WebElements:Cm "WebElements"
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" EXACT [ChEBI:]
synonym: "berkelium" RELATED [ChEBI:]
synonym: "97Bk" EXACT [IUPAC:]
synonym: "Berkelium" EXACT [ChEBI:]
synonym: "berkelio" EXACT [ChEBI:]
synonym: "berkelium" EXACT IUPAC_NAME [IUPAC:]
synonym: "berkelium" RELATED [ChEBI:]
synonym: "Bk" RELATED FORMULA [ChEBI:]
synonym: "[Bk]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Bk" EXACT InChI [ChEBI:]
synonym: "InChIKey=PWVKJRSRVJTHTR-UHFFFAOYAC" EXACT InChIKey [ChEBI:]
xref: WebElements:Bk "WebElements"
xref: ChemIDplus:7440-40-6 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-40-6 "CAS Registry Number"
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" EXACT [ChEBI:]
synonym: "Kalifornium" EXACT [ChEBI:]
synonym: "californium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Cf" EXACT [IUPAC:]
synonym: "98Cf" EXACT [ChEBI:]
synonym: "Cf" RELATED FORMULA [ChEBI:]
synonym: "[Cf]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Cf" EXACT InChI [ChEBI:]
synonym: "InChIKey=HGLDOAKPQXAFKI-UHFFFAOYAH" EXACT InChIKey [ChEBI:]
xref: WebElements:Cf "WebElements"
xref: ChemIDplus:7440-71-3 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-71-3 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "einsteinium" RELATED [ChEBI:]
synonym: "einsteinio" EXACT [ChEBI:]
synonym: "einsteinium" EXACT IUPAC_NAME [IUPAC:]
synonym: "Es" EXACT [IUPAC:]
synonym: "Es" RELATED FORMULA [ChEBI:]
synonym: "[Es]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Es" EXACT InChI [ChEBI:]
synonym: "InChIKey=CKBRQZNRCSJHFT-UHFFFAOYAK" EXACT InChIKey [ChEBI:]
xref: WebElements:Es "WebElements"
xref: NIST Chemistry WebBook:7429-92-7 "CAS Registry Number"
xref: ChemIDplus:7429-92-7 "CAS Registry Number"
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33394
name: fermium
def: "An actinoid atom that has formula Fm." []
synonym: "Fm" EXACT [IUPAC:]
synonym: "100Fm" EXACT [IUPAC:]
synonym: "fermium" EXACT IUPAC_NAME [IUPAC:]
synonym: "fermio" EXACT [ChEBI:]
synonym: "Fm" RELATED FORMULA [ChEBI:]
synonym: "[Fm]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Fm" EXACT InChI [ChEBI:]
synonym: "InChIKey=MIORUQGGZCBUGO-UHFFFAOYAE" EXACT InChIKey [ChEBI:]
xref: NIST Chemistry WebBook:7440-72-4 "CAS Registry Number"
xref: WebElements:Fm "WebElements"
xref: ChemIDplus:7440-72-4 "CAS Registry Number"
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" EXACT [IUPAC:]
synonym: "mendelevium" RELATED [ChEBI:]
synonym: "Md" EXACT [IUPAC:]
synonym: "unnilunium" EXACT [IUPAC:]
synonym: "mendelevio" EXACT [ChEBI:]
synonym: "Mendelevium" EXACT [ChEBI:]
synonym: "101Md" EXACT [IUPAC:]
synonym: "Md" RELATED FORMULA [ChEBI:]
synonym: "[Md]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/Md" EXACT InChI [ChEBI:]
synonym: "InChIKey=MQVSLOYRCXQRPM-UHFFFAOYAZ" EXACT InChIKey [ChEBI:]
xref: WebElements:Md "WebElements"
xref: ChemIDplus:7440-11-1 "CAS Registry Number"
xref: NIST Chemistry WebBook:7440-11-1 "CAS Registry Number"
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33396
name: nobelium
def: "An actinoid atom that has formula No." []
synonym: "unnilbium" EXACT [IUPAC:]
synonym: "Unb" EXACT [IUPAC:]
synonym: "nobelio" EXACT [ChEBI:]
synonym: "No" EXACT [IUPAC:]
synonym: "nobelium" EXACT [ChEBI:]
synonym: "Nobelium" EXACT [ChEBI:]
synonym: "nobelium" EXACT IUPAC_NAME [IUPAC:]
synonym: "102No" EXACT [IUPAC:]
synonym: "No" RELATED FORMULA [ChEBI:]
synonym: "[No]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/No" EXACT InChI [ChEBI:]
synonym: "InChIKey=ORQBXQOJMQIAOY-UHFFFAOYAF" EXACT InChIKey [ChEBI:]
xref: WebElements:No "WebElements"
xref: ChemIDplus:10028-14-5 "CAS Registry Number"
xref: NIST Chemistry WebBook:10028-14-5 "CAS Registry Number"
is_a: CHEBI:33320
is_a: CHEBI:33562

[Term]
id: CHEBI:33335
name: scandium group element atom
synonym: "scandium group element" EXACT [ChEBI:]
synonym: "scandium group elements" EXACT [ChEBI:]
synonym: "group 3 elements" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:27081

[Term]
id: CHEBI:33365
name: platinum group metal atom
synonym: "PGM" EXACT [ChEBI:]
synonym: "Platinmetalle" EXACT [ChEBI:]
synonym: "platinum group metals" EXACT [ChEBI:]
synonym: "platinum group metal" EXACT [ChEBI:]
synonym: "platinum metals" EXACT [ChEBI:]
synonym: "Platinoide" EXACT [ChEBI:]
synonym: "platinoid" EXACT [ChEBI:]
is_a: CHEBI:27081

[Term]
id: CHEBI:33562
name: f-block element atom
synonym: "f-block element" EXACT [ChEBI:]
synonym: "f-block elements" EXACT [ChEBI:]
is_a: CHEBI:27081

[Term]
id: CHEBI:25585
name: nonmetal atom
synonym: "no metal" EXACT [ChEBI:]
synonym: "nonmetals" EXACT [ChEBI:]
synonym: "Nichtmetall" EXACT [ChEBI:]
synonym: "non-metal" EXACT [ChEBI:]
synonym: "non-metaux" EXACT [ChEBI:]
synonym: "no metales" EXACT [ChEBI:]
synonym: "nonmetal" RELATED [ChEBI:]
synonym: "Nichtmetalle" EXACT [ChEBI:]
synonym: "nonmetal" EXACT IUPAC_NAME [IUPAC:]
synonym: "non-metal" EXACT [ChEBI:]
is_a: CHEBI:33250

[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" EXACT [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" EXACT [ChEBI:]
synonym: "NF" RELATED [ChEBI:]
synonym: "nod factor" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:23366
name: compatible osmolyte
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: "toxin" EXACT IUPAC_NAME [IUPAC:]
synonym: "toxins" EXACT [ChEBI:]
is_a: CHEBI:24432

[Term]
id: CHEBI:25442
name: mycotoxin
def: "Poisonous substance produced by fungi." []
synonym: "fungal toxins" EXACT [ChEBI:]
synonym: "mycotoxins" EXACT [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" EXACT [IUPAC:]
synonym: "antibiotic" EXACT IUPAC_NAME [IUPAC:]
synonym: "Antibiotikum" EXACT [ChEBI:]
synonym: "Antibiotika" EXACT [ChEBI:]
synonym: "antibiotics" EXACT [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 antibiotic
is_a: CHEBI:22582

[Term]
id: CHEBI:22311
name: aliphatic antibiotic
is_a: CHEBI:22582

[Term]
id: CHEBI:26083
name: phosphorus containing antibiotic
is_a: CHEBI:22311

[Term]
id: CHEBI:22476
name: amino acid derivative antibiotic
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:38231

[Term]
id: CHEBI:50911
name: neurotoxin
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" EXACT [ChEBI:]
synonym: "xenobiotics" EXACT IUPAC_NAME [IUPAC:]
synonym: "xenobiotic" EXACT IUPAC_NAME [IUPAC:]
xref: KEGG COMPOUND:C06708 "KEGG COMPOUND"
is_a: CHEBI:24432

[Term]
id: CHEBI:26841
name: synthetic auxin
is_a: CHEBI:22676
is_a: CHEBI:35703

[Term]
id: CHEBI:25614
name: nylon
is_a: CHEBI:35703

[Term]
id: CHEBI:26842
name: systemic acquired resistance inducing compound
is_a: CHEBI:35703

[Term]
id: CHEBI:27334
name: xenobiotic organic ether
is_a: CHEBI:35703

[Term]
id: CHEBI:33280
name: molecular messenger
synonym: "chemical messenger" EXACT [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" EXACT [ChEBI:]
synonym: "endocrine" EXACT [ChEBI:]
is_a: CHEBI:33280
is_a: CHEBI:48705

[Term]
id: CHEBI:26158
name: phytohormone
is_a: CHEBI:24621

[Term]
id: CHEBI:23530
name: cytokinin
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" EXACT [ChEBI:]
synonym: "growth hormones" EXACT [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" EXACT [ChEBI:]
synonym: "Geschlechtshormon" EXACT [ChEBI:]
synonym: "hormones sexuelles" EXACT [ChEBI:]
synonym: "Sexualhormone" EXACT [ChEBI:]
synonym: "hormone sexuelle" EXACT [ChEBI:]
synonym: "Sexualhormon" EXACT [ChEBI:]
synonym: "Geschlechtshormone" EXACT [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: "progestin" EXACT [ChEBI:]
synonym: "progestogens" EXACT [ChEBI:]
is_a: CHEBI:50112

[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" EXACT [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" EXACT [ChEBI:]
synonym: "ectohormone" EXACT [IUPAC:]
synonym: "feromone" EXACT [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" EXACT [UniProt:]
synonym: "monoamines" EXACT [ChEBI:]
synonym: "monamines" EXACT [ChEBI:]
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" EXACT [ChEBI:]
synonym: "antimicrobials" EXACT [ChEBI:]
synonym: "antimicrobial" EXACT [ChEBI:]
synonym: "microbicide" EXACT [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: "antivirals" EXACT [ChEBI:]
synonym: "antiviral agents" EXACT [ChEBI:]
synonym: "antiviral" EXACT [ChEBI:]
synonym: "anti-viral agents" EXACT [ChEBI:]
synonym: "anti-viral agent" EXACT [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" EXACT [ChEBI:]
synonym: "antiviral drugs" EXACT [ChEBI:]
synonym: "anti-viral drug" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:52424
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" EXACT [ChEBI:]
synonym: "bactericides" EXACT [ChEBI:]
synonym: "bactericide" EXACT [ChEBI:]
synonym: "antibacterials" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "leprostatic agent" EXACT [ChEBI:]
synonym: "leprostatic drugs" EXACT [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" EXACT [ChEBI:]
synonym: "antitubercular agent" EXACT [ChEBI:]
synonym: "tuberculostatic agent" EXACT [ChEBI:]
synonym: "antitubercular agents" EXACT [ChEBI:]
synonym: "antitubercular" EXACT [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" EXACT [ChEBI:]
synonym: "antitreponemal agent" EXACT [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" EXACT [ChEBI:]
synonym: "antisyphilitic drugs" EXACT [ChEBI:]
synonym: "antisyphilitic agent" EXACT [ChEBI:]
synonym: "antisyphilitics" EXACT [ChEBI:]
is_a: CHEBI:36050

[Term]
id: CHEBI:24127
name: fungicide
def: "A substance used to destroy fungal pests." []
synonym: "fungicides" EXACT [ChEBI:]
is_a: CHEBI:33281

[Term]
id: CHEBI:36043
name: antimicrobial drug
def: "A drug used to treat or prevent microbial infections." []
synonym: "antimicrobial drugs" EXACT [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" EXACT [ChEBI:]
synonym: "antifungal agent" EXACT [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" EXACT [ChEBI:]
synonym: "disinfectants" EXACT [ChEBI:]
synonym: "desinfectant" EXACT [ChEBI:]
synonym: "disinfecting agent" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:39317

[Term]
id: CHEBI:22581
name: antiauxin
is_a: CHEBI:26155

[Term]
id: CHEBI:24002
name: ethylene releaser
is_a: CHEBI:26155

[Term]
id: CHEBI:35219
name: plant growth retardant
alt_id: CHEBI:26156
alt_id: CHEBI:26154
synonym: "plant growth retardants" EXACT [ChEBI:]
synonym: "plant growth inhibitors" EXACT [ChEBI:]
synonym: "plant growth inhibitor" EXACT [ChEBI:]
is_a: CHEBI:26155

[Term]
id: CHEBI:26157
name: plant growth stimulator
synonym: "plant growth stimulators" EXACT [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" EXACT [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 biosynthesi
is_a: CHEBI:23100

[Term]
id: CHEBI:39379
name: lepidopteran inhibitor of chitin biosynthesi
is_a: CHEBI:23100

[Term]
id: CHEBI:23891
name: ecdysone antagonist
is_a: CHEBI:24851

[Term]
id: CHEBI:24941
name: juvenile hormone antagonist
is_a: CHEBI:24851

[Term]
id: CHEBI:26220
name: precocene
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" EXACT [ChEBI:]
synonym: "ecdysone mimetic" EXACT [ChEBI:]
is_a: CHEBI:24851

[Term]
id: CHEBI:39316
name: mite growth regulator
is_a: CHEBI:22153
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" EXACT [ChEBI:]
synonym: "fixation agent" EXACT [ChEBI:]
synonym: "fixating agents" EXACT [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" EXACT [ChEBI:]
synonym: "immunosuppressive agents" EXACT [ChEBI:]
synonym: "inmunosupresor" EXACT [ChEBI:]
is_a: CHEBI:50846

[Term]
id: CHEBI:50847
name: immunological adjuvant
is_a: CHEBI:50846

[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" EXACT [ChEBI:]
is_a: CHEBI:52206

[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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "inhibidores enzimaticos" EXACT [ChEBI:]
synonym: "inhibiteurs enzymatiques" EXACT [ChEBI:]
synonym: "inhibiteur enzymatique" EXACT [ChEBI:]
synonym: "enzyme inhibitors" EXACT [ChEBI:]
synonym: "enzyme inhibitor" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:35222
is_a: CHEBI:52206

[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" EXACT [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: "cyclooxygenase inhibitors" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50629
name: cyclooxygenase 2 inhibitor
def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 2." []
is_a: CHEBI:35544

[Term]
id: CHEBI:50630
name: cyclooxygenase 1 inhibitor
def: "A cyclooxygenase inhibitor with specificity for cyclooxygenase 1." []
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" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:35634
name: xanthine oxidase inhibitor
synonym: "xanthine oxidase inhibitors" EXACT [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" EXACT [ChEBI:]
synonym: "statin" EXACT [ChEBI:]
synonym: "hydroxymethylglutaryl-CoA reductase inhibitors" EXACT [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" EXACT [ChEBI:]
synonym: "lipoxygenase inhibitors" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:37670

[Term]
id: CHEBI:37699
name: protein kinase inhibitor
def: "An agent that inhibits protein kinases." []
synonym: "protein kinase inhibitors" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:37700
name: protein kinase C inhibitor
synonym: "protein kinase C inhibitors" EXACT [ChEBI:]
is_a: CHEBI:37699

[Term]
id: CHEBI:38637
name: tyrosine kinase inhibitor
synonym: "protein tyrosine kinase inhibitor" EXACT [ChEBI:]
synonym: "tyrosine kinase inhibitors" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:38462
name: acetylcholinesterase inhibitor
synonym: "acetylcholinesterase inhibitors" EXACT [ChEBI:]
synonym: "acetylcholine esterase inhibitor" EXACT [ChEBI:]
is_a: CHEBI:23924

[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" EXACT [ChEBI:]
synonym: "mitochondrial respiratory chain inhibitors" EXACT [ChEBI:]
synonym: "mitochondrial electron transport chain inhibitors" EXACT [ChEBI:]
is_a: CHEBI:38497

[Term]
id: CHEBI:20854
name: ATP synthase inhibitor
is_a: CHEBI:25355

[Term]
id: CHEBI:38498
name: mitochondrial NADH:ubiquinone reductase inhibitor
synonym: "mitochondrial NADH dehydrogenase inhibitor" EXACT [ChEBI:]
synonym: "mitochondrial complex I inhibitors" EXACT [ChEBI:]
synonym: "mitochondrial complex I inhibitor" EXACT [ChEBI:]
is_a: CHEBI:25355
is_a: CHEBI:38503

[Term]
id: CHEBI:38499
name: mitochondrial cytochrome-bc1 complex inhibitor
synonym: "mitochondrial complex III inhibitor" EXACT [ChEBI:]
synonym: "mitochondrial complex III inhibitors" EXACT [ChEBI:]
is_a: CHEBI:25355
is_a: CHEBI:38502

[Term]
id: CHEBI:38500
name: mitochondrial cytochrome-c oxidase inhibitor
synonym: "mitochondrial complex IV inhibitors" EXACT [ChEBI:]
synonym: "mitochondrial complex IV inhibitor" EXACT [ChEBI:]
synonym: "mitochondrial cytochrome-c oxidase inhibitors" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "protein synthesis antagonists" EXACT [ChEBI:]
synonym: "protein synthesis inhibitors" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:48406
name: catechol O-methyltransferase inhibitor
synonym: "catechol O-methyltransferase inhibitors" EXACT [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" EXACT [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" EXACT [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:50234
name: inhibitor of type II topoisomerase
is_a: CHEBI:23924

[Term]
id: CHEBI:50269
name: alcohol dehydrogenase inhibitor
synonym: "alcohol dehydrogenase inhibitors" EXACT [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" EXACT [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" EXACT [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: "NAD(P)H Dehydrogenase (Quinone) inhibitor" EXACT [ChEBI:]
synonym: "Phylloquinone reductase inhibitor" EXACT [ChEBI:]
synonym: "Menadione reductase inhibitor" EXACT [ChEBI:]
synonym: "Vitamin K reductase inhibitor" EXACT [ChEBI:]
synonym: "Quinone reductase inhibitor" EXACT [ChEBI:]
synonym: "DT Diaphorase inhibitor" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50423
name: NADPH oxidase inhibitor
synonym: "NADPH oxidase inhibitors" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50445
name: adenosine deaminase inhibitor
synonym: "adenosine deaminase inhibitors" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50469
name: phospholipase A2 inhibitor
synonym: "phospholipase A2 inhibitors" EXACT [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" EXACT [ChEBI:]
synonym: "matrix metalloproteinase inhibitors" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50750
name: topoisomerase II inhibitor
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: "topoisomerase-II inhibitor" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "3beta-HSD" EXACT [ChEBI:]
synonym: "3beta-HSD" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:50916
name: lipid kinase inhibitor
def: "An agent that inhibits lipid kinases." []
synonym: "lipid kinase inhibitors" EXACT [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" EXACT [ChEBI:]
synonym: "PI-3 kinase inhibitor" EXACT [ChEBI:]
synonym: "phosphoinositide 3-kinase inhibitor" EXACT [ChEBI:]
synonym: "1-phosphatidylinositol 3-kinase inhibitor" EXACT [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" EXACT [ChEBI:]
synonym: "glycosidase inhibitors" EXACT [ChEBI:]
synonym: "glycoside hydrolase inhibitors" EXACT [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 RNase H inhibitors" EXACT [ChEBI:]
synonym: "HIV-1 ribonuclease H inhibitor" EXACT [ChEBI:]
synonym: "HIV-1 ribonuclease H inhibitors" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:53756
name: HIV-1 reverse transcriptase inhibitor
def: "An entity which inhibits activity of HIV-1 reverse transcriptase, a viral DNA polymerase enzyme that retroviruses need to reproduce." []
synonym: "reverse transcriptase inhibitor" EXACT [ChEBI:]
synonym: "reverse transcriptase inhibitors" EXACT [ChEBI:]
synonym: "HIV-1 reverse transcriptase inhibitors" EXACT [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" EXACT [ChEBI:]
synonym: "peptide synthase inhibitor" EXACT [ChEBI:]
synonym: "peptide synthase inhibitors" EXACT [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" EXACT [ChEBI:]
synonym: "squalene oxydocyclase inhibitors" EXACT [ChEBI:]
synonym: "squalene-2,3-epoxidase inhibitors" EXACT [ChEBI:]
synonym: "squalene epoxidase inhibitor" EXACT [ChEBI:]
synonym: "squalene hydroxylase inhibitors" EXACT [ChEBI:]
synonym: "squalene oxydocyclase inhibitor" EXACT [ChEBI:]
synonym: "squalene hydroxylase inhibitor" EXACT [ChEBI:]
synonym: "squalene epoxidase inhibitors" EXACT [ChEBI:]
synonym: "squalene 2,3-oxidocyclase inhibitors" EXACT [ChEBI:]
synonym: "squalene-2,3-epoxidase inhibitor" EXACT [ChEBI:]
synonym: "squalene monooxygenase inhibitors" EXACT [ChEBI:]
synonym: "squalene-2,3-epoxide cyclase inhibitors" EXACT [ChEBI:]
synonym: "squalene 2,3-oxidocyclase inhibitor" EXACT [ChEBI:]
is_a: CHEBI:23924

[Term]
id: CHEBI:59321
name: aromatic-L-amino-acid decarboxylase inhibitor
is_a: CHEBI:23924

[Term]
id: CHEBI:49205
name: CETP inhibitor
synonym: "CETP inhibitors" EXACT [ChEBI:]
synonym: "cholesteryl ester transfer protein inhibitor" EXACT [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" EXACT [ChEBI:]
synonym: "coenzyme" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:23357

[Term]
id: CHEBI:24430
name: group transfer coenzyme
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" EXACT [IUPAC:]
synonym: "prosthetic groups" EXACT [ChEBI:]
is_a: CHEBI:23357

[Term]
id: CHEBI:25372
name: molybdopterin cofactor
synonym: "molybdopterin cofactors" EXACT [ChEBI:]
xref: COMe:MOL000127 "COMe"
is_a: CHEBI:26348

[Term]
id: CHEBI:25212
name: metabolite
def: "Any intermediate or product resulting from metabolism." []
synonym: "metabolite" EXACT IUPAC_NAME [IUPAC:]
synonym: "metabolites" EXACT [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: "secondary metabolites" EXACT [ChEBI:]
is_a: CHEBI:25212

[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" EXACT [ChEBI:]
is_a: CHEBI:26619

[Term]
id: CHEBI:27311
name: volatile oil
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" EXACT [ChEBI:]
synonym: "bile acid metabolites" EXACT [ChEBI:]
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" EXACT [ChEBI:]
is_a: CHEBI:25212

[Term]
id: CHEBI:49103
name: drug metabolite
synonym: "drug metabolites" EXACT [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" EXACT [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 luciferin
is_a: CHEBI:25078

[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" EXACT [ChEBI:]
is_a: CHEBI:38632

[Term]
id: CHEBI:22986
name: calcium ionophore
synonym: "calcium ionophores" EXACT [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" EXACT [ChEBI:]
synonym: "siderophores" EXACT [ChEBI:]
synonym: "ironophore" EXACT [ChEBI:]
synonym: "siderochromes" EXACT [ChEBI:]
synonym: "siderophore" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:24028
is_a: CHEBI:24874

[Term]
id: CHEBI:28855
name: enterobactin
alt_id: CHEBI:23923
alt_id: CHEBI:4799
alt_id: CHEBI:280585
def: "A siderophore produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella." []
synonym: "H6ent" EXACT [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)" EXACT [ChemIDplus:]
synonym: "Tri-(N-(2,3-dihydroxybenzoyl)-L-serine)-ester" EXACT [KEGG COMPOUND:]
synonym: "Enterochelin" EXACT [KEGG COMPOUND:]
synonym: "Tri-(2,3-dihydroxy-N-benzoyl-L-serine)-ester" EXACT [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" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/f/h31-33H" EXACT InChI [ChEBI:]
synonym: "InChIKey=SERBHKJMVBATSJ-UFRUXDEZDP" EXACT InChIKey [ChEBI:]
xref: Beilstein:1420020 "Beilstein Registry Number"
xref: Gmelin:781435 "Gmelin Registry Number"
xref: ChemIDplus:28384-96-5 "CAS Registry Number"
xref: KEGG COMPOUND:28384-96-5 "CAS Registry Number"
xref: KEGG COMPOUND:C05821 "KEGG COMPOUND"
relationship: is_conjugate_acid_of CHEBI:38150
relationship: has_role CHEBI:26672

[Term]
id: CHEBI:26671
name: sideramine
is_a: CHEBI:26672

[Term]
id: CHEBI:38150
name: enterobactin(6-)
synonym: "ent(6-)" EXACT [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-]" EXACT SMILES [ChEBI:]
synonym: "InChI=1/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/fC30H21N3O15/h34-39h,31-33H/q-6" EXACT InChI [ChEBI:]
synonym: "InChIKey=SERBHKJMVBATSJ-MNRXQIQQDF" EXACT InChIKey [ChEBI:]
xref: Gmelin:2491631 "Gmelin Registry Number"
relationship: has_role CHEBI:26672
relationship: is_conjugate_base_of CHEBI:28855

[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" EXACT [ChEBI:]
synonym: "Phytosiderophor" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:38808

[Term]
id: CHEBI:38807
name: calcium channel agonist
is_a: CHEBI:38808

[Term]
id: CHEBI:38809
name: ryanodine receptor modulator
synonym: "ryanodine-sensitive calcium channel modulator" EXACT [ChEBI:]
synonym: "ryanodine receptor modulators" EXACT [ChEBI:]
synonym: "RyR modulator" EXACT [ChEBI:]
synonym: "ryanodine-sensitive calcium-release channel modulator" EXACT [ChEBI:]
is_a: CHEBI:38808

[Term]
id: CHEBI:39000
name: sodium channel modulator
synonym: "sodium channel modulators" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:24852
is_a: CHEBI:39000

[Term]
id: CHEBI:39116
name: pyrethroid ester insecticide
synonym: "pyrethroid ester insecticides" EXACT [ChEBI:]
is_a: CHEBI:26413

[Term]
id: CHEBI:39351
name: pyrethroid ether insecticide
synonym: "pyrethroid ether insecticides" EXACT [ChEBI:]
is_a: CHEBI:26413

[Term]
id: CHEBI:38999
name: GABA-gated chloride channel antagonist
synonym: "GABA-gated chloride channel antagonists" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "ion transport inhibitors" EXACT [ChEBI:]
synonym: "ion-transport inhibitors" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "etiopathogenetic agent" EXACT [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" EXACT [ChEBI:]
synonym: "allergene" EXACT [ChEBI:]
synonym: "allergen" EXACT [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" EXACT [ChEBI:]
synonym: "agente neurotoxico" EXACT [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" EXACT [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 tumor, but DNA damage does not lead inevitably to the creation of cancerous cells." []
synonym: "genotoxic agent" EXACT [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" EXACT [ChEBI:]
synonym: "teratogeno" EXACT [ChEBI:]
synonym: "agent teratogene" EXACT [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" EXACT [ChEBI:]
synonym: "carcinogene" EXACT [ChEBI:]
synonym: "carcinogen" EXACT [ChEBI:]
synonym: "agente carcinogeno" EXACT [ChEBI:]
synonym: "cancerigene" EXACT [ChEBI:]
synonym: "carcinogeno" EXACT [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" EXACT [ChEBI:]
synonym: "agente nefrotoxico" EXACT [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" EXACT [ChEBI:]
synonym: "agente hepatotoxico" EXACT [ChEBI:]
synonym: "hepatotoxicant" EXACT [ChEBI:]
synonym: "hepatoxic agent" EXACT [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" EXACT [ChEBI:]
synonym: "mutageno" EXACT [ChEBI:]
synonym: "mutagenos" EXACT [ChEBI:]
synonym: "mutagene" EXACT [ChEBI:]
synonym: "mutagens" EXACT [ChEBI:]
synonym: "mutagenes" EXACT [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" EXACT [ChEBI:]
synonym: "intercalating ligands" EXACT [ChEBI:]
synonym: "agente intercalante" EXACT [ChEBI:]
synonym: "intercalators" EXACT [ChEBI:]
synonym: "intercalating agents" EXACT [ChEBI:]
is_a: CHEBI:25435

[Term]
id: CHEBI:27090
name: triaziquone
is_a: CHEBI:25435

[Term]
id: CHEBI:52210
name: pharmacological role
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" EXACT [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" EXACT [ChEBI:]
synonym: "histaminergic agents" EXACT [ChEBI:]
synonym: "histaminergic drugs" EXACT [ChEBI:]
synonym: "histaminergic agent" EXACT [ChEBI:]
synonym: "histamine agents" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "antihistamine" EXACT [ChEBI:]
synonym: "histamine receptor blocker" EXACT [ChEBI:]
synonym: "antihistaminics" EXACT [ChEBI:]
synonym: "histamine receptor blockers" EXACT [ChEBI:]
synonym: "antihistaminico" EXACT [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: "classical antihistaminics" EXACT [ChEBI:]
synonym: "H1-receptor blocker" EXACT [ChEBI:]
synonym: "H1-receptor antagonists" EXACT [ChEBI:]
synonym: "H1 receptor blockaders" EXACT [ChEBI:]
synonym: "H1 antihistaminics" EXACT [ChEBI:]
synonym: "classical antihistamines" EXACT [ChEBI:]
synonym: "H1 receptor antagonists" EXACT [IUPHAR:]
synonym: "H1-receptor blockers" EXACT [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" EXACT [ChEBI:]
synonym: "H2-receptor blocker" EXACT [ChEBI:]
synonym: "H2 receptor blockaders" EXACT [ChEBI:]
synonym: "H2 receptor antagonists" EXACT [IUPHAR:]
is_a: CHEBI:37956

[Term]
id: CHEBI:37962
name: adrenergic agent
def: "Any agent that act on adrenergic receptors or affect the life cycle of adrenergic transmitters." []
synonym: "adrenergic drugs" EXACT [ChEBI:]
synonym: "adrenergic neuron agents" EXACT [ChEBI:]
synonym: "adrenergic drug" EXACT [ChEBI:]
synonym: "adrenergic agents" EXACT [ChEBI:]
synonym: "adrenergics" EXACT [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" EXACT [ChEBI:]
synonym: "adrenergic receptor agonist" EXACT [ChEBI:]
synonym: "adrenoceptor agonists" EXACT [IUPHAR:]
synonym: "adrenomimetics" EXACT [ChEBI:]
synonym: "adrenomimetic" EXACT [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" EXACT [IUPHAR:]
synonym: "alpha-adrenergic agonists" EXACT [ChEBI:]
synonym: "alpha-adrenergic receptor agonist" EXACT [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" EXACT [IUPHAR:]
synonym: "beta-adrenergic agonists" EXACT [ChEBI:]
synonym: "beta-adrenergic receptor agonist" EXACT [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" EXACT [ChEBI:]
synonym: "adrenergic blockaders" EXACT [ChEBI:]
synonym: "adrenergic blockers" EXACT [ChEBI:]
synonym: "adrenergic blocker" EXACT [ChEBI:]
synonym: "adrenergic receptor blockaders" EXACT [ChEBI:]
synonym: "adrenoceptor antagonists" EXACT [IUPHAR:]
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 blocker" EXACT [ChEBI:]
synonym: "beta-adrenergic blockers" EXACT [ChEBI:]
synonym: "beta-adrenergic receptor blockaders" EXACT [ChEBI:]
synonym: "beta-adrenoceptor antagonists" EXACT [IUPHAR:]
synonym: "beta-adrenergic antagonists" EXACT [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" EXACT [ChEBI:]
synonym: "alpha-adrenergic blocker" EXACT [ChEBI:]
synonym: "alpha-adrenergic receptor blockaders" EXACT [ChEBI:]
synonym: "alpha-adrenoceptor antagonists" EXACT [IUPHAR:]
synonym: "alpha-adrenergic antagonists" EXACT [ChEBI:]
is_a: CHEBI:37887
is_a: CHEBI:48539

[Term]
id: CHEBI:48539
name: alpha-adrenergic drug
def: "Any of the drugs that act on alpha-adrenergic receptors." []
synonym: "alpha-adrenergic drugs" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "cholinergic agent" EXACT [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" EXACT [ChEBI:]
synonym: "cholinomimetic" RELATED [ChEBI:]
synonym: "acetylcholine receptor agonist" EXACT [IUPHAR:]
synonym: "cholinergic agonists" EXACT [ChEBI:]
synonym: "cholinomimetics" EXACT [ChEBI:]
synonym: "acetylcholine agonists" EXACT [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" EXACT [ChEBI:]
synonym: "muscarinic cholinergic agonists" EXACT [ChEBI:]
synonym: "muscarinic agonists" RELATED [ChEBI:]
synonym: "muscarinic cholinergic agonist" EXACT [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" EXACT [ChEBI:]
synonym: "anticholinergiques" EXACT [ChEBI:]
synonym: "anticolinergicos" EXACT [ChEBI:]
synonym: "agentes anticolinergicos" EXACT [ChEBI:]
synonym: "Anticholinergika" EXACT [ChEBI:]
synonym: "acetylcholine receptor antagonist" EXACT [IUPHAR:]
synonym: "cholinergic-blocking agents" EXACT [ChEBI:]
synonym: "agent anticholinergique" EXACT [ChEBI:]
synonym: "Anticholinergikum" EXACT [ChEBI:]
synonym: "anticholinergics" EXACT [ChEBI:]
synonym: "acetylcholine antagonists" EXACT [ChEBI:]
synonym: "anticholinergic agents" EXACT [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" EXACT [ChEBI:]
synonym: "muscarinic acetylcholine receptor antagonist" EXACT [ChEBI:]
synonym: "agente antimuscarinico" EXACT [ChEBI:]
synonym: "agents antimuscariniques" EXACT [ChEBI:]
synonym: "Antimuskarinika" EXACT [ChEBI:]
synonym: "antimuscarinic agents" EXACT [ChEBI:]
synonym: "antimuscarinicos" EXACT [ChEBI:]
synonym: "Antimuskarinikum" EXACT [ChEBI:]
synonym: "muscarinic antagonists" EXACT [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" EXACT [ChEBI:]
synonym: "serotonergic agents" EXACT [ChEBI:]
synonym: "serotonergic drugs" EXACT [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" EXACT [ChEBI:]
synonym: "5-HT agonist" EXACT [ChEBI:]
synonym: "serotonergic agonists" EXACT [ChEBI:]
synonym: "serotonin agonists" EXACT [ChEBI:]
synonym: "serotonin agonist" EXACT [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" EXACT [ChEBI:]
synonym: "5-HT antagonists" EXACT [ChEBI:]
synonym: "serotonin antagonists" EXACT [ChEBI:]
synonym: "antiserotonergic agents" EXACT [ChEBI:]
synonym: "serotonin blockaders" EXACT [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" EXACT [ChEBI:]
synonym: "dopaminergic agents" EXACT [ChEBI:]
synonym: "dopamine drug" EXACT [ChEBI:]
synonym: "dopamine drugs" EXACT [ChEBI:]
synonym: "dopamine agent" EXACT [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" EXACT [ChEBI:]
synonym: "dopamine blocker" EXACT [ChEBI:]
synonym: "dopaminergic antagonists" EXACT [ChEBI:]
synonym: "dopamine antagonist" EXACT [ChEBI:]
is_a: CHEBI:48560

[Term]
id: CHEBI:51039
name: dopamine uptake inhibitor
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" EXACT [ChEBI:]
synonym: "Agonista dopaminergico" EXACT [ChEBI:]
synonym: "Dopaminergic agonist" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:35942

[Term]
id: CHEBI:50136
name: mu-opioid agonist
is_a: CHEBI:35942

[Term]
id: CHEBI:50137
name: mu-opioid receptor antagonist
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: "Miotico" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:35942

[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" EXACT [ChEBI:]
synonym: "agonists" EXACT [ChEBI:]
synonym: "agonist" EXACT IUPAC_NAME [IUPAC:]
synonym: "agoniste" EXACT [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:53142
name: P2Y2 receptor agonist
def: "A compound that exhibits agonist activity at the P2Y2 receptor." []
synonym: "P2Y2 receptor agonists" EXACT [ChEBI:]
is_a: CHEBI:48705

[Term]
id: CHEBI:55322
name: mu-opioid receptor agonist
def: "A compound that exhibits agonist activity at the mu-opioid receptor." []
synonym: "mu-opioid receptor agonists" EXACT [ChEBI:]
is_a: CHEBI:48705

[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" EXACT [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" EXACT [ChEBI:]
synonym: "antagonists" EXACT [ChEBI:]
synonym: "antagonist" EXACT IUPAC_NAME [IUPAC:]
synonym: "antagonista" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:49020

[Term]
id: CHEBI:49023
name: prostaglandin antagonist
def: "A compound that inhibits the action of prostaglandins." []
synonym: "prostaglandin inhibitor" EXACT [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" EXACT [ChEBI:]
synonym: "leukotriene receptor antagonists" EXACT [ChEBI:]
synonym: "leukotriene antagonists" EXACT [ChEBI:]
synonym: "LTRA" EXACT [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" EXACT [ChEBI:]
synonym: "antithyroid drugs" EXACT [ChEBI:]
synonym: "antithyroid agent" EXACT [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" EXACT [ChEBI:]
synonym: "antiparathyroid agent" EXACT [ChEBI:]
synonym: "antiparathyroid drugs" EXACT [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" EXACT [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 endothelin receptor antagonist is a drug which blocks endothelin receptors." []
synonym: "ERA" EXACT [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
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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:48706

[Term]
id: CHEBI:50792
name: estrogen receptor antagonist
def: "An antagonist at the estrogen receptor." []
synonym: "estrogen receptor antagonists" EXACT [ChEBI:]
is_a: CHEBI:23888
is_a: CHEBI:48706

[Term]
id: CHEBI:59283
name: delta-opioid antagonist
def: "A compound that exhibits antagonist activity at the delta-opioid receptor." []
synonym: "delta-opioid antagonists" EXACT [ChEBI:]
is_a: CHEBI:48706

[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" EXACT [ChEBI:]
synonym: "vitaminas" EXACT [ChEBI:]
synonym: "vitamines" EXACT [ChEBI:]
synonym: "vitaminum" EXACT [ChEBI:]
synonym: "Vitamin" EXACT [ChEBI:]
synonym: "vitamine" EXACT [ChEBI:]
synonym: "vitamins" EXACT [ChEBI:]
is_a: CHEBI:52211

[Term]
id: CHEBI:33290
name: food
def: "Any material that can be ingested by an organism." []
relationship: has_part CHEBI:33284
relationship: has_part CHEBI:33229
is_a: CHEBI:52211

[Term]
id: CHEBI:24020
name: fat-soluble vitamin
synonym: "fettloesliche Vitamine" EXACT [ChEBI:]
synonym: "fat-soluble vitamins" EXACT [ChEBI:]
is_a: CHEBI:33229

[Term]
id: CHEBI:27314
name: water-soluble vitamin
synonym: "water-soluble vitamins" EXACT [ChEBI:]
synonym: "wasserloesliche Vitamine" EXACT [ChEBI:]
is_a: CHEBI:33229

[Term]
id: CHEBI:21241
name: vitamin C
synonym: "Vitamin C" EXACT [ChEBI:]
synonym: "vitaminum C" EXACT [ChEBI:]
synonym: "vitamine C" EXACT [ChEBI:]
synonym: "vitamina C" EXACT [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" EXACT [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 role played by a material entity when bound by a receptor of the adaptive immune system." []
synonym: "epitope function" EXACT [ChEBI:]
synonym: "epitope role" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:24432

[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" EXACT [ChEBI:]
xref: CiteXplore:17986299 "PubMed citation"
xref: CiteXplore:19101624 "PubMed citation"
xref: CiteXplore:17875790 "PubMed citation"
xref: CiteXplore:291959 "PubMed citation"
xref: CiteXplore:3782019 "PubMed citation"
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" EXACT [ChEBI:]
synonym: "Pestizid" EXACT [ChEBI:]
synonym: "pesticides" EXACT [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" EXACT [ChEBI:]
synonym: "acaricides" EXACT [ChEBI:]
synonym: "miticide" EXACT [ChEBI:]
synonym: "Akarizide" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:22153

[Term]
id: CHEBI:39412
name: bridged diphenyl acaricide
synonym: "bridged diphenyl acaricides" EXACT [ChEBI:]
is_a: CHEBI:22153

[Term]
id: CHEBI:23092
name: chemosterilant
def: "A substance intended to sterilize any organism." []
synonym: "chemosterilants" EXACT [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:24527
name: herbicide
def: "A substance used to destroy plant pests." []
synonym: "Wildkrautbekaempfungsmittel" EXACT [ChEBI:]
synonym: "Herbizid" EXACT [ChEBI:]
synonym: "herbicides" EXACT [ChEBI:]
synonym: "Unkrautbekaempfungsmittel" EXACT [ChEBI:]
synonym: "Unkrautvertilgungsmittel" EXACT [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:23582
name: defoliant
is_a: CHEBI:24527

[Term]
id: CHEBI:24852
name: insecticide
def: "A substance used to destroy pests of the class Insecta." []
synonym: "insecticides" EXACT [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:22917
name: phytogenic insecticide
def: "An insecticide compound naturally occurring in plants." []
synonym: "botanical insecticides" EXACT [ChEBI:]
synonym: "phytogenic insecticides" EXACT [ChEBI:]
synonym: "botanical insecticide" EXACT [ChEBI:]
is_a: CHEBI:24852

[Term]
id: CHEBI:25540
name: nicotinoid insectide
is_a: CHEBI:24852

[Term]
id: CHEBI:25498
name: neonicotinamide
is_a: CHEBI:25540

[Term]
id: CHEBI:38060
name: triazine insecticide
is_a: CHEBI:24852

[Term]
id: CHEBI:38461
name: carbamate insecticide
synonym: "carbamate insecticides" EXACT [ChEBI:]
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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:24852

[Term]
id: CHEBI:25491
name: nematicide
def: "A substance used to destroy pests of the phylum Nematoda (roundworms)." []
synonym: "nematocide" EXACT [ChEBI:]
synonym: "nematicides" EXACT [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" EXACT [ChEBI:]
synonym: "antinematodal drugs" EXACT [ChEBI:]
synonym: "antinematodals" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:33288
name: rodenticide
def: "A substance used to destroy rodent pests." []
synonym: "rodenticides" EXACT [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:33289
name: avicide
def: "A substance used to destroy bird pests (class Aves)." []
synonym: "avicides" EXACT [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:33904
name: molluscicide
def: "A substance used to destroy pests of the phylum Mollusca." []
synonym: "molluscicides" EXACT [ChEBI:]
is_a: CHEBI:25944

[Term]
id: CHEBI:22583
name: antifeedant
def: "A substance that prevents pests from feeding." []
synonym: "antifeedants" EXACT [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" EXACT [ChEBI:]
synonym: "fumigants" EXACT [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" EXACT [ChEBI:]
synonym: "Antifouling agent" EXACT [ChEBI:]
synonym: "Antifoulant" EXACT [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" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C01689 "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" EXACT [ChEBI:]
synonym: "agrochemicals" EXACT [ChEBI:]
synonym: "agrichemicals" EXACT [ChEBI:]
synonym: "agricultural chemicals" EXACT [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" EXACT [ChEBI:]
synonym: "fertilizers" EXACT [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:33293
alt_id: CHEBI:33294
def: "Any substance introduced into a living organism with therapeutic or diagnostic purpose." []
synonym: "pharmaceuticals" EXACT [ChEBI:]
synonym: "farmaco" EXACT [ChEBI:]
synonym: "medicament" EXACT [ChEBI:]
is_a: CHEBI:33232

[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" EXACT [ChEBI:]
synonym: "medicine" EXACT [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" EXACT [ChEBI:]
synonym: "antiinfective agents" EXACT [ChEBI:]
synonym: "anti-infective agents" EXACT [ChEBI:]
synonym: "anti-infective drugs" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35442
name: antiparasitic drug
def: "A drug used to treat or prevent parasitic infections." []
synonym: "parasiticides" EXACT [ChEBI:]
synonym: "antiparasitics" EXACT [ChEBI:]
synonym: "antiparasitic drugs" EXACT [ChEBI:]
is_a: CHEBI:35441

[Term]
id: CHEBI:35443
name: anthelminthic drug
def: "Substance intended to kill parasitic worms (helminths)." []
synonym: "anthelmintic" EXACT [IUPAC:]
synonym: "antihelmintico" EXACT [ChEBI:]
synonym: "anthelmintics" EXACT [ChEBI:]
synonym: "antihelminth" EXACT [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" EXACT [ChEBI:]
synonym: "antiplatyhelmintic agent" EXACT [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" EXACT [ChEBI:]
synonym: "antischistosomal drug" EXACT [ChEBI:]
synonym: "schistosomicides" EXACT [ChEBI:]
synonym: "antischistosoma" EXACT [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" EXACT [ChEBI:]
synonym: "antiprotozoal agent" EXACT [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" EXACT [ChEBI:]
synonym: "coccidiostats" EXACT [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" EXACT [ChEBI:]
synonym: "trypanocide" EXACT [ChEBI:]
synonym: "trypanosomicidal agents" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:35820

[Term]
id: CHEBI:50685
name: antitrichomonal drug
def: "A drug used to treat trichomonas infections." []
synonym: "antitrichomonal agent" EXACT [ChEBI:]
is_a: CHEBI:35820

[Term]
id: CHEBI:38956
name: ectoparasiticide
synonym: "ectoparasiticides" EXACT [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" EXACT [ChEBI:]
synonym: "central nervous system agents" EXACT [ChEBI:]
synonym: "CNS drugs" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35337
name: central nervous system stimulant
synonym: "analeptics" EXACT [ChEBI:]
synonym: "analeptic agent" EXACT [ChEBI:]
synonym: "CNS stimulant" EXACT [ChEBI:]
synonym: "central nervous system stimulant" EXACT [ChEBI:]
synonym: "central stimulant" EXACT [ChEBI:]
synonym: "analeptic" EXACT [ChEBI:]
synonym: "analeptic drug" EXACT [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" EXACT [ChEBI:]
synonym: "psychoactive agent" EXACT [ChEBI:]
synonym: "psychopharmaceuticals" EXACT [ChEBI:]
synonym: "psychoactive drugs" EXACT [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" EXACT [ChEBI:]
synonym: "thymoleptic drugs" EXACT [ChEBI:]
synonym: "thymoanaleptics" EXACT [ChEBI:]
synonym: "antidepressants" EXACT [ChEBI:]
synonym: "antidepressant drugs" EXACT [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" EXACT [ChEBI:]
synonym: "tranquillising agent" EXACT [ChEBI:]
synonym: "tranquilizing drugs" EXACT [ChEBI:]
synonym: "tranquillizing agents" EXACT [ChEBI:]
synonym: "ataractics" EXACT [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" EXACT [ChEBI:]
synonym: "anti-anxiety agents" EXACT [ChEBI:]
synonym: "minor tranquilizing agents" EXACT [ChEBI:]
synonym: "minor tranquilisers" EXACT [ChEBI:]
synonym: "anti-anxiety drugs" EXACT [ChEBI:]
synonym: "anxiolytics" EXACT [ChEBI:]
synonym: "minor tranquilizers" EXACT [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: "antipsychotics" EXACT [ChEBI:]
synonym: "neuroleptic" EXACT [ChEBI:]
synonym: "grosser Tranquilizer" EXACT [ChEBI:]
synonym: "antipsychotic drugs" EXACT [ChEBI:]
synonym: "antipsychotiques" EXACT [ChEBI:]
synonym: "major tranquilizing agents" EXACT [ChEBI:]
synonym: "neuroleptic agents" EXACT [ChEBI:]
synonym: "Neuroleptikum" EXACT [ChEBI:]
synonym: "neuroleptique" EXACT [ChEBI:]
synonym: "major tranquilizers" EXACT [ChEBI:]
synonym: "neuroleptics" EXACT [ChEBI:]
synonym: "antipsychotic agents" EXACT [ChEBI:]
synonym: "neuroleptiques" EXACT [ChEBI:]
is_a: CHEBI:35473

[Term]
id: CHEBI:37930
name: phenothiazine antipsychotic drug
synonym: "phenothiazine antipsychotics" EXACT [ChEBI:]
synonym: "phenothiazine antipsychotic drugs" EXACT [ChEBI:]
synonym: "phenothiazine neuroleptics" EXACT [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" EXACT [ChEBI:]
synonym: "antimanics" EXACT [ChEBI:]
synonym: "antimanic agent" EXACT [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" EXACT [ChEBI:]
synonym: "psychedelics" EXACT [ChEBI:]
synonym: "hallucinogens" EXACT [ChEBI:]
synonym: "psychedelic agents" EXACT [ChEBI:]
synonym: "hallucinogenic drugs" EXACT [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" EXACT [ChEBI:]
synonym: "central nervous system depressants" EXACT [ChEBI:]
is_a: CHEBI:35470

[Term]
id: CHEBI:35623
name: anticonvulsant
def: "A drug used to prevent seizures or reduce their severity." []
synonym: "Antiepileptika" EXACT [ChEBI:]
synonym: "Antikonvulsiva" EXACT [ChEBI:]
synonym: "antiepileptique" EXACT [ChEBI:]
synonym: "anticonvulsants" EXACT [ChEBI:]
synonym: "anticonvulsive agent" EXACT [ChEBI:]
synonym: "antiepileptiques" EXACT [ChEBI:]
synonym: "antiepileptic" EXACT [ChEBI:]
synonym: "Antiepileptikum" EXACT [ChEBI:]
synonym: "Antikonvulsivum" EXACT [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" EXACT [ChEBI:]
synonym: "sedatives and hypnotics" EXACT [ChEBI:]
synonym: "sedatives" EXACT [ChEBI:]
synonym: "hypnotics and sedatives" EXACT [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" EXACT [ChEBI:]
synonym: "anti-inflammatory agent" EXACT [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" EXACT [ChEBI:]
synonym: "non-steroidal anti-inflammatory agent" EXACT [ChEBI:]
synonym: "NSAIDs" EXACT [ChEBI:]
synonym: "non-steroidal anti-inflammatory drugs" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "bronchodilator" EXACT [ChEBI:]
synonym: "broncholytic agent" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35526
name: hypoglycemic drug
def: "A drug which lowers the blood glucose level." []
synonym: "antidiabetic" EXACT [ChEBI:]
synonym: "hypoglycemic agent" EXACT [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" EXACT [ChEBI:]
synonym: "glitazone drug" EXACT [ChEBI:]
synonym: "glitazones" EXACT [ChEBI:]
synonym: "tiazolidinedionas" EXACT [ChEBI:]
synonym: "insulin sensitizers" EXACT [ChEBI:]
synonym: "thiazolidinediones" EXACT [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" EXACT [ChEBI:]
synonym: "cardiovascular drugs" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "vasodilator" EXACT [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 drug
def: "A substance that inhibits or prevents the proliferation of neoplasms." []
synonym: "antineoplastic agents" EXACT [ChEBI:]
synonym: "antineoplastic" EXACT [ChEBI:]
synonym: "cytostatic" EXACT [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" EXACT [ChEBI:]
synonym: "antihypertensive agent" EXACT [ChEBI:]
synonym: "antihypertensive drugs" EXACT [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" EXACT [ChEBI:]
synonym: "antihyperlipemic" EXACT [ChEBI:]
synonym: "antilipemic" EXACT [ChEBI:]
synonym: "antilipemic drugs" EXACT [ChEBI:]
synonym: "antihyperlipidemic" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:35821
name: anticholesteremic drug
def: "A substance used to lower plasma cholesterol levels." []
synonym: "anticholesteremic agent" EXACT [ChEBI:]
synonym: "cholesterol inhibitor" EXACT [ChEBI:]
synonym: "anticholesteremic drugs" EXACT [ChEBI:]
synonym: "anticholesteremic" EXACT [ChEBI:]
synonym: "hypocholesteremic agent" EXACT [ChEBI:]
is_a: CHEBI:35679

[Term]
id: CHEBI:35842
name: antirheumatic drug
def: "A drug used to treat rheumatoid arthritis." []
synonym: "antirheumatic drugs" EXACT [ChEBI:]
synonym: "anti-rheumatic drugs" EXACT [ChEBI:]
synonym: "antirheumatic agent" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "uricosuric agent" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "oxytocic agents" EXACT [ChEBI:]
synonym: "oxytocic drugs" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:38867
name: anaesthetic
def: "Substance which produces loss of feeling or sensation." []
synonym: "Anaesthetikum" EXACT [ChEBI:]
synonym: "anaesthetic" EXACT IUPAC_NAME [IUPAC:]
synonym: "anesthetic agent" EXACT [ChEBI:]
synonym: "anesthetics" EXACT [ChEBI:]
synonym: "Anaesthetika" EXACT [ChEBI:]
synonym: "anaesthetics" EXACT [ChEBI:]
synonym: "anesthetic drug" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:38869
name: general anaesthetic
def: "Substance that produces loss of consciousness." []
synonym: "Allgemeinanaesthetikum" EXACT [ChEBI:]
synonym: "general anaesthetics" EXACT [ChEBI:]
synonym: "general anesthetics" EXACT [ChEBI:]
synonym: "Allgemeinanaesthetika" EXACT [ChEBI:]
synonym: "general anaesthetic" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:38867

[Term]
id: CHEBI:38870
name: inhalation anaesthetic
synonym: "Inhalationsanaesthetikum" EXACT [ChEBI:]
synonym: "anesthetic gases" EXACT [ChEBI:]
synonym: "Inhalationsanaesthetika" EXACT [ChEBI:]
synonym: "Inhalationsnarkotikum" EXACT [ChEBI:]
synonym: "Inhalationsnarkotika" EXACT [ChEBI:]
synonym: "inhalation anesthetics" EXACT [ChEBI:]
is_a: CHEBI:38869

[Term]
id: CHEBI:38877
name: intravenous anaesthetic
synonym: "i.v.-Anaesthetikum" EXACT [ChEBI:]
synonym: "intravenous anesthetics" EXACT [ChEBI:]
synonym: "i.v.-Anaesthetika" EXACT [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" EXACT [ChEBI:]
synonym: "local anesthetics" EXACT [ChEBI:]
synonym: "local anaesthetic" EXACT IUPAC_NAME [IUPAC:]
synonym: "local anaesthetics" EXACT [ChEBI:]
synonym: "anesthesique local" EXACT [ChEBI:]
is_a: CHEBI:38867

[Term]
id: CHEBI:48425
name: topical anaesthetic
is_a: CHEBI:36333

[Term]
id: CHEBI:39456
name: antiglaucoma drug
is_a: CHEBI:23888

[Term]
id: CHEBI:47868
name: photosensitizing agent
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" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:48422
name: angiogenesis inhibitor
is_a: CHEBI:23888

[Term]
id: CHEBI:48525
name: calcimimetic
def: "A drug that it mimics the action of calcium on tissues." []
synonym: "calcimimetics" EXACT [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" EXACT [ChEBI:]
synonym: "fibrin modulating drugs" EXACT [ChEBI:]
synonym: "fibrin modulating agents" EXACT [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" EXACT [ChEBI:]
synonym: "antifibrinolytic agent" EXACT [ChEBI:]
synonym: "antifibrinolytic agents" EXACT [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" EXACT [ChEBI:]
synonym: "peripheral nervous system drugs" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:49167
name: anti-asthmatic drug
def: "A drug used to treat asthma." []
synonym: "anti-asthmatic drugs" EXACT [ChEBI:]
synonym: "anti-asthmatic agent" EXACT [ChEBI:]
synonym: "anti-asthmatic agents" EXACT [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" EXACT [ChEBI:]
synonym: "anti-ulcer drugs" EXACT [ChEBI:]
synonym: "anti-ulcer agents" EXACT [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" EXACT [ChEBI:]
synonym: "bronchoconstrictor agents" EXACT [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" EXACT [ChEBI:]
synonym: "dermatologic drugs" EXACT [ChEBI:]
synonym: "dermatological agent" EXACT [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" EXACT [ChEBI:]
synonym: "antipsoriatic drug" EXACT [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" EXACT [ChEBI:]
synonym: "antiseborrheic agents" EXACT [ChEBI:]
synonym: "antiseborrheics" EXACT [ChEBI:]
synonym: "antiseborrheic agent" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50249
name: anticoagulant
def: "An agent that prevents blood clotting." []
synonym: "anticoagulants" EXACT [ChEBI:]
synonym: "anticoagulante" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50247
name: antidote
def: "Agent counteracting or neutralizing the action of poisons." []
synonym: "antidotes" EXACT [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" EXACT [ChEBI:]
synonym: "laxante" EXACT [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." []
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" EXACT [ChEBI:]
synonym: "reproductive control drugs" EXACT [ChEBI:]
is_a: CHEBI:23888

[Term]
id: CHEBI:50691
name: abortifacient
def: "A chemical substance that interrupts pregnancy after implantation." []
synonym: "abortifacient agent" EXACT [ChEBI:]
synonym: "abortifacient drug" EXACT [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" EXACT [ChEBI:]
synonym: "contraceptive drugs" EXACT [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" EXACT [ChEBI:]
synonym: "female contraceptive drugs" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "Food Supplementation" EXACT [ChEBI:]
synonym: "Dietary Supplement" EXACT [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" EXACT [ChEBI:]
synonym: "anti-estrogenic drug" EXACT [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" EXACT [ChEBI:]
synonym: "appetite enhancing drug" EXACT [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" EXACT [ChEBI:]
synonym: "anti-allergic agents" EXACT [ChEBI:]
synonym: "anti-allergic agent" EXACT [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: "antiemetico" EXACT [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" EXACT [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" EXACT [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" EXACT [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 agent" EXACT [ChEBI:]
synonym: "gastrointestinal agents" EXACT [ChEBI:]
synonym: "gastrointestinal drugs" EXACT [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" EXACT [ChEBI:]
synonym: "antidiarrheal agent" EXACT [ChEBI:]
synonym: "antidiarrheal drugs" EXACT [ChEBI:]
synonym: "antidiarrhoeal agents" EXACT [ChEBI:]
synonym: "antidiarrheals" EXACT [ChEBI:]
synonym: "antidiarrhoeal" EXACT [ChEBI:]
synonym: "antidiarrhoeals" EXACT [ChEBI:]
synonym: "antiperistaltic drug" EXACT [ChEBI:]
synonym: "antidiarrheal" EXACT [ChEBI:]
synonym: "antidiarrhoeal drugs" EXACT [ChEBI:]
synonym: "antidiarrheal agents" EXACT [ChEBI:]
synonym: "antiperistaltic drugs" EXACT [ChEBI:]
synonym: "antiperistaltic agents" EXACT [ChEBI:]
synonym: "antidiarrheal drug" EXACT [ChEBI:]
synonym: "antiperistaltic agent" EXACT [ChEBI:]
synonym: "antiperistaltic" EXACT [ChEBI:]
synonym: "antiperistaltics" EXACT [ChEBI:]
is_a: CHEBI:55324

[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" EXACT [ChEBI:]
synonym: "oxygen carrier" EXACT [ChEBI:]
synonym: "blood substitutes" EXACT [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" EXACT [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" EXACT [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: "radioopaque media" EXACT [ChEBI:]
synonym: "radiopaque media" EXACT [ChEBI:]
synonym: "radiopaque medium" EXACT [ChEBI:]
synonym: "contrast media" EXACT [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" EXACT [ChEBI:]
synonym: "food additive" EXACT [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" EXACT [ChEBI:]
synonym: "teinture" EXACT [ChEBI:]
synonym: "teintures" EXACT [ChEBI:]
synonym: "Farbstoffe" EXACT [ChEBI:]
synonym: "dyes" EXACT [ChEBI:]
synonym: "colorante" EXACT [ChEBI:]
synonym: "Farbstoff" EXACT [ChEBI:]
is_a: CHEBI:33232

[Term]
id: CHEBI:51121
name: fluorescent dye
synonym: "fluorescent dyes" EXACT [ChEBI:]
is_a: CHEBI:37958

[Term]
id: CHEBI:51217
name: fluorochrome
def: "A fluorescent dye used to stain biological specimens." []
synonym: "fluorochromes" EXACT [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" EXACT [ChEBI:]
synonym: "solvents" EXACT [ChEBI:]
synonym: "Loesungsmittel" EXACT [ChEBI:]
is_a: CHEBI:33232
is_a: CHEBI:51086

[Term]
id: CHEBI:48354
name: polar solvent
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" EXACT [ChEBI:]
synonym: "aroma" EXACT [ChEBI:]
synonym: "arome" EXACT [ChEBI:]
synonym: "Parfuem" EXACT [ChEBI:]
synonym: "essence" EXACT [ChEBI:]
synonym: "parfum" EXACT [ChEBI:]
synonym: "perfume" EXACT [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:]
relationship: has_part CHEBI:35209
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
relationship: has_part CHEBI:35211

[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" EXACT [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" EXACT [IUPAC:]
synonym: "indicateur visuel" EXACT [IUPAC:]
synonym: "visual indicator" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:47867

[Term]
id: CHEBI:50410
name: colour indicator
synonym: "indicateurs colores" EXACT [ChEBI:]
synonym: "indicador de color" EXACT [IUPAC:]
synonym: "colour indicator" EXACT IUPAC_NAME [IUPAC:]
synonym: "indicateur colore" EXACT [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" EXACT [ChEBI:]
synonym: "acid-base indicator" EXACT IUPAC_NAME [IUPAC:]
synonym: "indicador acido-base" EXACT [IUPAC:]
synonym: "Saeure-Base-Indikator" EXACT [ChEBI:]
synonym: "indicateur acide-base" EXACT [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" EXACT [IUPAC:]
synonym: "indicateur monocolore" EXACT [IUPAC:]
synonym: "indicador monocolor" EXACT [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" EXACT [IUPAC:]
synonym: "indicateur bicolore" EXACT [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" EXACT [IUPAC:]
synonym: "indicateur par adsorption" EXACT [IUPAC:]
synonym: "adsorption indicator" EXACT IUPAC_NAME [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" EXACT [ChEBI:]
is_a: CHEBI:47867

[Term]
id: CHEBI:33893
name: reagent
def: "A test substance that is added to a system in order to bring about a reaction or to see whether a reaction occurs." []
synonym: "reagent" EXACT IUPAC_NAME [IUPAC:]
synonym: "reactif" EXACT [IUPAC:]
synonym: "reactivo" EXACT [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" EXACT [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" EXACT [IUPAC:]
synonym: "reactif de Wittig" EXACT [IUPAC:]
synonym: "reactivo de Wittig" EXACT [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" EXACT [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: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" EXACT [ChEBI:]
synonym: "Schutzgruppe" EXACT [ChEBI:]
synonym: "groupe protecteur" EXACT [ChEBI:]
synonym: "protective group" EXACT [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" EXACT [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" EXACT [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:2426
alt_id: CHEBI:22209
alt_id: CHEBI:13800
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" EXACT [ChEBI:]
synonym: "Saeure" EXACT [ChEBI:]
synonym: "Saeuren" EXACT [ChEBI:]
synonym: "Acid" EXACT [KEGG COMPOUND:]
synonym: "acids" EXACT [ChEBI:]
synonym: "an acid" EXACT [UniProt:]
synonym: "acide" EXACT [IUPAC:]
xref: KEGG COMPOUND:C00174 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "hydron donor" EXACT [IUPAC:]
synonym: "donneur d'hydron" EXACT [IUPAC:]
synonym: "Bronsted-Saeure" EXACT [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" EXACT [ChEBI:]
synonym: "electron-pair acceptor" EXACT [IUPAC:]
synonym: "accepteur d'une paire d'electrons" EXACT [IUPAC:]
synonym: "acide de Lewis" EXACT [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" EXACT [ChEBI:]
synonym: "base" EXACT IUPAC_NAME [IUPAC:]
synonym: "bases" EXACT [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" EXACT [IUPAC:]
synonym: "accepteur d'hydron" EXACT [IUPAC:]
synonym: "Bronsted base" EXACT IUPAC_NAME [IUPAC:]
synonym: "Bronsted-Base" EXACT [ChEBI:]
synonym: "base de Bronsted" EXACT [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" EXACT [ChEBI:]
synonym: "base de Lewis" EXACT [IUPAC:]
synonym: "Lewis base" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lewis-Base" EXACT [ChEBI:]
synonym: "electron donor" RELATED [ChEBI:]
is_a: CHEBI:22695
is_a: CHEBI:17891

[Term]
id: CHEBI:15339
name: acceptor
alt_id: CHEBI:2377
alt_id: CHEBI:13699
def: "A molecular entity that can accept an electron, a pair of electrons, an atom or a group from another molecular entity." []
synonym: "Akzeptor" EXACT [ChEBI:]
synonym: "accepteur" EXACT [ChEBI:]
synonym: "Acceptor" EXACT [KEGG COMPOUND:]
synonym: "A" RELATED [KEGG COMPOUND:]
synonym: "acceptor" EXACT [UniProt:]
xref: KEGG COMPOUND:C00028 "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" EXACT [ChEBI:]
synonym: "electron acceptor" EXACT IUPAC_NAME [IUPAC:]
synonym: "oxidized donor" EXACT [UniProt:]
synonym: "Oxidized donor" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C02177 "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" EXACT [ChEBI:]
synonym: "donneur" EXACT [ChEBI:]
synonym: "Donor" EXACT [KEGG COMPOUND:]
synonym: "donor" EXACT [UniProt:]
xref: KEGG COMPOUND:C01351 "KEGG COMPOUND"
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" EXACT [IUPAC:]
synonym: "Elektronendonator" EXACT [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" EXACT [UniProt:]
synonym: "AH2" EXACT [KEGG COMPOUND:]
synonym: "Reduced acceptor" EXACT [KEGG COMPOUND:]
synonym: "RH2" RELATED FORMULA [ChEBI:]
xref: KEGG COMPOUND:C00030 "KEGG COMPOUND"
is_a: CHEBI:15022

[Term]
id: CHEBI:50566
name: nitric oxide donor
def: "An agents, with unique chemical structure and biochemical requirements, which generate nitric oxide." []
is_a: CHEBI:17891

[Term]
id: CHEBI:48578
name: radical scavenger
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: "surface active agent" EXACT [IUPAC:]
synonym: "surfactants" EXACT [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:38828
name: nonionic surfactant
def: "A surfactant with an uncharged hydrophilic headgroup." []
synonym: "nonionic surfactants" EXACT [ChEBI:]
synonym: "non-ionic surfactant" EXACT [ChEBI:]
is_a: CHEBI:35195

[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" EXACT [ChEBI:]
synonym: "buffer compounds" EXACT [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" EXACT [ChEBI:]
synonym: "Good buffer substance" EXACT [ChEBI:]
synonym: "Good's buffer" EXACT [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" EXACT [ChEBI:]
synonym: "catalyst" EXACT IUPAC_NAME [IUPAC:]
synonym: "catalyseur" EXACT [ChEBI:]
synonym: "catalizador" EXACT [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:35222
name: inhibitor
def: "A substance that diminishes the rate of a chemical reaction." []
synonym: "inhibidor" EXACT [ChEBI:]
synonym: "inhibiteur" EXACT [ChEBI:]
synonym: "inhibitor" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:51086

[Term]
id: CHEBI:52214
name: ligand
is_a: CHEBI:51086

[Term]
id: CHEBI:38161
name: chelator
alt_id: CHEBI:6789
alt_id: CHEBI:3585
alt_id: CHEBI:23090
def: "A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate." []
synonym: "Metal chelator" EXACT [KEGG COMPOUND:]
synonym: "chelating agents" EXACT [ChEBI:]
synonym: "Chelating agent" EXACT [KEGG COMPOUND:]
synonym: "complexon" EXACT [ChEBI:]
synonym: "chelators" EXACT [ChEBI:]
xref: KEGG COMPOUND:C02169 "KEGG COMPOUND"
xref: KEGG COMPOUND:C00917 "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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:52215

[Term]
id: CHEBI:22368
name: alpha-1-microglobulin-Ig alpha complex chromophore
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: "antioxydant" EXACT [ChEBI:]
synonym: "antioxidants" EXACT [ChEBI:]
synonym: "antoxidant" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:51086

[Term]
id: CHEBI:36342
name: subatomic particle
def: "A particle smaller than an atom." []
synonym: "subatomic particles" EXACT [ChEBI:]

[Term]
id: CHEBI:33233
name: fundamental particle
def: "A particle not known to have substructure." []
synonym: "elementary particles" EXACT [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" EXACT [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 [KEGG COMPOUND:]
synonym: "electron" EXACT IUPAC_NAME [IUPAC:]
synonym: "beta-particle" EXACT [IUPAC:]
synonym: "negatron" EXACT [IUPAC:]
synonym: "electron" EXACT [ChEBI:]
synonym: "beta(-)" EXACT [ChEBI:]
synonym: "e" EXACT [IUPAC:]
synonym: "beta" EXACT [IUPAC:]
synonym: "e(-)" EXACT [UniProt:]
synonym: "e-" EXACT [KEGG COMPOUND:]
synonym: "[*-]" RELATED SMILES [ChEBI:]
xref: KEGG COMPOUND:C05359 "KEGG COMPOUND"
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(+)" EXACT [IUPAC:]
synonym: "beta(+)" EXACT [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: "positive muon" EXACT IUPAC_NAME [IUPAC:]
synonym: "mu(+)" EXACT [IUPAC:]
synonym: "Mu(+)" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:36338

[Term]
id: CHEBI:30223
name: electron neutrino
synonym: "nue" EXACT [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" EXACT [ChEBI:]
synonym: "muon neutrino" EXACT IUPAC_NAME [IUPAC:]
is_a: CHEBI:36352

[Term]
id: CHEBI:36354
name: tau neutrino
synonym: "tau-neutrino" EXACT [ChEBI:]
synonym: "nutau" EXACT [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" EXACT [ChEBI:]
synonym: "tau-lepton" EXACT [ChEBI:]
synonym: "tau" EXACT [ChEBI:]
synonym: "tau" EXACT [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" EXACT [ChEBI:]
synonym: "My-Teilchen" EXACT [ChEBI:]
synonym: "negative muon" EXACT [ChEBI:]
synonym: "mu(-)" EXACT [IUPAC:]
synonym: "muon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Mueon" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "u" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "s-quark" EXACT [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" EXACT [ChEBI:]
synonym: "c-quark" EXACT [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" EXACT [ChEBI:]
synonym: "b-quark" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:36342

[Term]
id: CHEBI:36344
name: hadron
def: "Hadron is a subatomic particle which experiences the strong force." []
synonym: "hadrons" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:36344
is_a: CHEBI:36340

[Term]
id: CHEBI:33253
name: nucleon
def: "Heavy nuclear particle: proton or neutron." []
synonym: "nucleons" EXACT [ChEBI:]
synonym: "Nukleon" EXACT [ChEBI:]
synonym: "nucleon" EXACT IUPAC_NAME [IUPAC:]
synonym: "nucleon" EXACT [IUPAC:]
synonym: "nucleon" EXACT [IUPAC:]
synonym: "Nukleonen" EXACT [ChEBI:]
is_a: CHEBI:36339
is_a: CHEBI:36347

[Term]
id: CHEBI:33252
name: atomic nucleu
def: "A nucleus is the positively charged central portion of an atom, excluding the orbital electrons." []
synonym: "nucleus atomi" EXACT [ChEBI:]
synonym: "Atomkern" EXACT [ChEBI:]
synonym: "nucleo atomico" EXACT [ChEBI:]
synonym: "noyau" EXACT [IUPAC:]
synonym: "nucleo" EXACT [IUPAC:]
synonym: "noyau atomique" EXACT [ChEBI:]
synonym: "Kern" EXACT [ChEBI:]
synonym: "nucleus" EXACT IUPAC_NAME [IUPAC:]
synonym: "nuclei" EXACT [ChEBI:]
relationship: has_part CHEBI:33253
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" EXACT [IUPAC:]
synonym: "(1)0n" EXACT [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" EXACT [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" EXACT [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" EXACT [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" EXACT [ChEBI:]
synonym: "pi(+)" EXACT [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(-)" EXACT [IUPAC:]
synonym: "negative pion" EXACT [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" EXACT [ChEBI:]
synonym: "pi(0)" EXACT [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" EXACT [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" EXACT [ChEBI:]
is_a: CHEBI:36342

[Term]
id: CHEBI:30212
name: photon
alt_id: CHEBI:14383
alt_id: CHEBI:10581
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" EXACT [ChEBI:]
synonym: "hnu" EXACT [IUPAC:]
synonym: "gamma" EXACT [IUPAC:]
synonym: "light quantum" EXACT [ChEBI:]
synonym: "photon" EXACT IUPAC_NAME [IUPAC:]
synonym: "Lichtquant" EXACT [ChEBI:]
synonym: "hnu" EXACT [UniProt:]
synonym: "Light" EXACT [KEGG COMPOUND:]
xref: KEGG COMPOUND:C00205 "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: unclassified
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:53147
name: cis-hexadec-9-enoyl-[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:52998
name: interleukin
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: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

[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